----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:10:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.678924194999999 4.678924194999999 2.314712130000000 b 4.678924194999999 -4.678924194999999 2.314712130000000 c 4.678924194999999 4.678924194999999 -2.314712130000000 Atomic positions (fractional): *1 O 0.00000000000000 0.30919954281983 0.30919954281983 15.999 2 O 0.69080045718017 0.00000000000000 0.69080045718017 15.999 3 O 0.30919954281983 0.00000000000000 0.30919954281983 15.999 4 O 0.00000000000000 0.69080045718017 0.69080045718017 15.999 *5 Na 0.50000000000000 0.83717981797607 0.33717981797607 22.990 6 Na 0.16282018202393 0.50000000000000 0.66282018202393 22.990 7 Na 0.83717981797607 0.50000000000000 0.33717981797607 22.990 8 Na 0.50000000000000 0.16282018202393 0.66282018202393 22.990 *9 Ag 0.84223976560083 0.84223976560083 0.68447953120166 107.868 10 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 11 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 12 Ag 0.15776023439917 0.15776023439917 0.31552046879834 107.868 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.357848389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.357848389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 4.629424260000000 Atomic positions (fractional): *1 O 0.30919954281983 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.19080045718017 0.50000000000000 15.999 > 2 3 O 0.50000000000000 0.80919954281983 0.50000000000000 15.999 > 3 4 O 0.69080045718017 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.80919954281983 0.50000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.69080045718017 0.00000000000000 15.999 > 2 7 O 0.00000000000000 0.30919954281983 0.00000000000000 15.999 > 3 8 O 0.19080045718017 0.50000000000000 0.50000000000000 15.999 > 4 *9 Na 0.33717981797607 0.00000000000000 0.50000000000000 22.990 > 5 10 Na 0.50000000000000 0.16282018202393 0.00000000000000 22.990 > 6 11 Na 0.50000000000000 0.83717981797607 0.00000000000000 22.990 > 7 12 Na 0.66282018202393 0.00000000000000 0.50000000000000 22.990 > 8 13 Na 0.83717981797607 0.50000000000000 0.00000000000000 22.990 > 5 14 Na 0.00000000000000 0.66282018202393 0.50000000000000 22.990 > 6 15 Na 0.00000000000000 0.33717981797607 0.50000000000000 22.990 > 7 16 Na 0.16282018202393 0.50000000000000 0.00000000000000 22.990 > 8 *17 Ag 0.34223976560083 0.34223976560083 0.50000000000000 107.868 > 9 18 Ag 0.34223976560083 0.65776023439917 0.50000000000000 107.868 > 10 19 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 > 11 20 Ag 0.15776023439917 0.15776023439917 0.00000000000000 107.868 > 12 21 Ag 0.84223976560083 0.84223976560083 0.00000000000000 107.868 > 9 22 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 > 10 23 Ag 0.65776023439917 0.34223976560083 0.50000000000000 107.868 > 11 24 Ag 0.65776023439917 0.65776023439917 0.50000000000000 107.868 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.357848389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.357848389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.888272780000001 Atomic positions (fractional): *1 O 0.30919954281983 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.30919954281983 0.00000000000000 0.33333333333333 15.999 > 1 3 O 0.30919954281983 0.00000000000000 0.66666666666667 15.999 > 1 4 O 0.50000000000000 0.19080045718017 0.16666666666667 15.999 > 2 5 O 0.50000000000000 0.19080045718017 0.50000000000000 15.999 > 2 6 O 0.50000000000000 0.19080045718017 0.83333333333333 15.999 > 2 7 O 0.50000000000000 0.80919954281983 0.16666666666667 15.999 > 3 8 O 0.50000000000000 0.80919954281983 0.50000000000000 15.999 > 3 9 O 0.50000000000000 0.80919954281983 0.83333333333333 15.999 > 3 10 O 0.69080045718017 0.00000000000000 0.00000000000000 15.999 > 4 11 O 0.69080045718017 0.00000000000000 0.33333333333333 15.999 > 4 12 O 0.69080045718017 0.00000000000000 0.66666666666667 15.999 > 4 13 O 0.80919954281983 0.50000000000000 0.16666666666667 15.999 > 1 14 O 0.80919954281983 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.80919954281983 0.50000000000000 0.83333333333333 15.999 > 1 16 O 0.00000000000000 0.69080045718017 0.00000000000000 15.999 > 2 17 O 0.00000000000000 0.69080045718017 0.33333333333333 15.999 > 2 18 O 0.00000000000000 0.69080045718017 0.66666666666667 15.999 > 2 19 O 0.00000000000000 0.30919954281983 0.00000000000000 15.999 > 3 20 O 0.00000000000000 0.30919954281983 0.33333333333333 15.999 > 3 21 O 0.00000000000000 0.30919954281983 0.66666666666667 15.999 > 3 22 O 0.19080045718017 0.50000000000000 0.16666666666667 15.999 > 4 23 O 0.19080045718017 0.50000000000000 0.50000000000000 15.999 > 4 24 O 0.19080045718017 0.50000000000000 0.83333333333333 15.999 > 4 *25 Na 0.33717981797607 0.00000000000000 0.16666666666667 22.990 > 5 26 Na 0.33717981797607 0.00000000000000 0.50000000000000 22.990 > 5 27 Na 0.33717981797607 0.00000000000000 0.83333333333333 22.990 > 5 28 Na 0.50000000000000 0.16282018202393 0.00000000000000 22.990 > 6 29 Na 0.50000000000000 0.16282018202393 0.33333333333333 22.990 > 6 30 Na 0.50000000000000 0.16282018202393 0.66666666666667 22.990 > 6 31 Na 0.50000000000000 0.83717981797607 0.00000000000000 22.990 > 7 32 Na 0.50000000000000 0.83717981797607 0.33333333333333 22.990 > 7 33 Na 0.50000000000000 0.83717981797607 0.66666666666667 22.990 > 7 34 Na 0.66282018202393 0.00000000000000 0.16666666666667 22.990 > 8 35 Na 0.66282018202393 0.00000000000000 0.50000000000000 22.990 > 8 36 Na 0.66282018202393 0.00000000000000 0.83333333333333 22.990 > 8 37 Na 0.83717981797607 0.50000000000000 0.00000000000000 22.990 > 5 38 Na 0.83717981797607 0.50000000000000 0.33333333333333 22.990 > 5 39 Na 0.83717981797607 0.50000000000000 0.66666666666667 22.990 > 5 40 Na 0.00000000000000 0.66282018202393 0.16666666666667 22.990 > 6 41 Na 0.00000000000000 0.66282018202393 0.50000000000000 22.990 > 6 42 Na 0.00000000000000 0.66282018202393 0.83333333333333 22.990 > 6 43 Na 0.00000000000000 0.33717981797607 0.16666666666667 22.990 > 7 44 Na 0.00000000000000 0.33717981797607 0.50000000000000 22.990 > 7 45 Na 0.00000000000000 0.33717981797607 0.83333333333333 22.990 > 7 46 Na 0.16282018202393 0.50000000000000 0.00000000000000 22.990 > 8 47 Na 0.16282018202393 0.50000000000000 0.33333333333333 22.990 > 8 48 Na 0.16282018202393 0.50000000000000 0.66666666666667 22.990 > 8 *49 Ag 0.34223976560083 0.34223976560083 0.16666666666667 107.868 > 9 50 Ag 0.34223976560083 0.34223976560083 0.50000000000000 107.868 > 9 51 Ag 0.34223976560083 0.34223976560083 0.83333333333333 107.868 > 9 52 Ag 0.34223976560083 0.65776023439917 0.16666666666667 107.868 > 10 53 Ag 0.34223976560083 0.65776023439917 0.50000000000000 107.868 > 10 54 Ag 0.34223976560083 0.65776023439917 0.83333333333333 107.868 > 10 55 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 > 11 56 Ag 0.15776023439917 0.84223976560083 0.33333333333333 107.868 > 11 57 Ag 0.15776023439917 0.84223976560083 0.66666666666667 107.868 > 11 58 Ag 0.15776023439917 0.15776023439917 0.00000000000000 107.868 > 12 59 Ag 0.15776023439917 0.15776023439917 0.33333333333333 107.868 > 12 60 Ag 0.15776023439917 0.15776023439917 0.66666666666667 107.868 > 12 61 Ag 0.84223976560083 0.84223976560083 0.00000000000000 107.868 > 9 62 Ag 0.84223976560083 0.84223976560083 0.33333333333333 107.868 > 9 63 Ag 0.84223976560083 0.84223976560083 0.66666666666667 107.868 > 9 64 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 > 10 65 Ag 0.84223976560083 0.15776023439917 0.33333333333333 107.868 > 10 66 Ag 0.84223976560083 0.15776023439917 0.66666666666667 107.868 > 10 67 Ag 0.65776023439917 0.34223976560083 0.16666666666667 107.868 > 11 68 Ag 0.65776023439917 0.34223976560083 0.50000000000000 107.868 > 11 69 Ag 0.65776023439917 0.34223976560083 0.83333333333333 107.868 > 11 70 Ag 0.65776023439917 0.65776023439917 0.16666666666667 107.868 > 12 71 Ag 0.65776023439917 0.65776023439917 0.50000000000000 107.868 > 12 72 Ag 0.65776023439917 0.65776023439917 0.83333333333333 107.868 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0669821 0.0000000 0.0000000 0.0000000 5.0669821 0.0000000 0.0000000 0.0000000 3.9668534 -------------------------- Born effective charges -------------------------- 1 O -1.5569434 0.0000000 0.0000000 0.0000000 -2.3912201 0.0000000 0.0000000 0.0000000 -0.8895639 2 O -2.3912201 0.0000000 0.0000000 0.0000000 -1.5569434 0.0000000 0.0000000 0.0000000 -0.8895639 3 O -2.3912201 0.0000000 0.0000000 0.0000000 -1.5569434 0.0000000 0.0000000 0.0000000 -0.8895639 4 O -1.5569434 0.0000000 0.0000000 0.0000000 -2.3912201 0.0000000 0.0000000 0.0000000 -0.8895639 5 Na 0.8937527 0.0000000 0.0000000 0.0000000 1.2838357 0.0000000 0.0000000 0.0000000 1.1185902 6 Na 1.2838357 0.0000000 0.0000000 0.0000000 0.8937527 0.0000000 0.0000000 0.0000000 1.1185902 7 Na 1.2838357 0.0000000 0.0000000 0.0000000 0.8937527 0.0000000 0.0000000 0.0000000 1.1185902 8 Na 0.8937527 0.0000000 0.0000000 0.0000000 1.2838357 0.0000000 0.0000000 0.0000000 1.1185902 9 Ag 0.8852876 -0.8756026 0.0000000 -0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 10 Ag 0.8852876 0.8756026 0.0000000 0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 11 Ag 0.8852876 0.8756026 0.0000000 0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 12 Ag 0.8852876 -0.8756026 0.0000000 -0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 ---------------------------------------------------------------------------- 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: 216/216 Permutation basis: 4626/4626 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 316 Number of blocks in projector: 316 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: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (316, 307), data: False |-- (64, 61), data: True |-- (68, 67), data: True |-- (72, 72), data: True |-- (112, 107), data: True ----- Solver_atoms: 1 -- 72 / 72 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 160 - Time: 0.196 Solver_block: 160 / 160 - Time: 0.129 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.363 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 216/216 Permutation basis: 4626/4626 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 316 Number of blocks in projector: 316 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: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (316, 307), data: False |-- (64, 61), data: True |-- (68, 67), data: True |-- (72, 72), data: True |-- (112, 107), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:10:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:10:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.678924194999999 4.678924194999999 2.314712130000000 b 4.678924194999999 -4.678924194999999 2.314712130000000 c 4.678924194999999 4.678924194999999 -2.314712130000000 Atomic positions (fractional): 1 O 0.00000000000000 0.30919954281983 0.30919954281983 15.999 2 O 0.69080045718017 0.00000000000000 0.69080045718017 15.999 3 O 0.30919954281983 0.00000000000000 0.30919954281983 15.999 4 O 0.00000000000000 0.69080045718017 0.69080045718017 15.999 5 Na 0.50000000000000 0.83717981797607 0.33717981797607 22.990 6 Na 0.16282018202393 0.50000000000000 0.66282018202393 22.990 7 Na 0.83717981797607 0.50000000000000 0.33717981797607 22.990 8 Na 0.50000000000000 0.16282018202393 0.66282018202393 22.990 9 Ag 0.84223976560083 0.84223976560083 0.68447953120166 107.868 10 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 11 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 12 Ag 0.15776023439917 0.15776023439917 0.31552046879834 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.357848389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.357848389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.888272780000001 Atomic positions (fractional): 1 O 0.30919954281983 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.30919954281983 0.00000000000000 0.33333333333333 15.999 > 1 3 O 0.30919954281983 0.00000000000000 0.66666666666667 15.999 > 1 4 O 0.50000000000000 0.19080045718017 0.16666666666667 15.999 > 4 5 O 0.50000000000000 0.19080045718017 0.50000000000000 15.999 > 4 6 O 0.50000000000000 0.19080045718017 0.83333333333333 15.999 > 4 7 O 0.50000000000000 0.80919954281983 0.16666666666667 15.999 > 7 8 O 0.50000000000000 0.80919954281983 0.50000000000000 15.999 > 7 9 O 0.50000000000000 0.80919954281983 0.83333333333333 15.999 > 7 10 O 0.69080045718017 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.69080045718017 0.00000000000000 0.33333333333333 15.999 > 10 12 O 0.69080045718017 0.00000000000000 0.66666666666667 15.999 > 10 13 O 0.80919954281983 0.50000000000000 0.16666666666667 15.999 > 1 14 O 0.80919954281983 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.80919954281983 0.50000000000000 0.83333333333333 15.999 > 1 16 O 0.00000000000000 0.69080045718017 0.00000000000000 15.999 > 4 17 O 0.00000000000000 0.69080045718017 0.33333333333333 15.999 > 4 18 O 0.00000000000000 0.69080045718017 0.66666666666667 15.999 > 4 19 O 0.00000000000000 0.30919954281983 0.00000000000000 15.999 > 7 20 O 0.00000000000000 0.30919954281983 0.33333333333333 15.999 > 7 21 O 0.00000000000000 0.30919954281983 0.66666666666667 15.999 > 7 22 O 0.19080045718017 0.50000000000000 0.16666666666667 15.999 > 10 23 O 0.19080045718017 0.50000000000000 0.50000000000000 15.999 > 10 24 O 0.19080045718017 0.50000000000000 0.83333333333333 15.999 > 10 25 Na 0.33717981797607 0.00000000000000 0.16666666666667 22.990 > 25 26 Na 0.33717981797607 0.00000000000000 0.50000000000000 22.990 > 25 27 Na 0.33717981797607 0.00000000000000 0.83333333333333 22.990 > 25 28 Na 0.50000000000000 0.16282018202393 0.00000000000000 22.990 > 28 29 Na 0.50000000000000 0.16282018202393 0.33333333333333 22.990 > 28 30 Na 0.50000000000000 0.16282018202393 0.66666666666667 22.990 > 28 31 Na 0.50000000000000 0.83717981797607 0.00000000000000 22.990 > 31 32 Na 0.50000000000000 0.83717981797607 0.33333333333333 22.990 > 31 33 Na 0.50000000000000 0.83717981797607 0.66666666666667 22.990 > 31 34 Na 0.66282018202393 0.00000000000000 0.16666666666667 22.990 > 34 35 Na 0.66282018202393 0.00000000000000 0.50000000000000 22.990 > 34 36 Na 0.66282018202393 0.00000000000000 0.83333333333333 22.990 > 34 37 Na 0.83717981797607 0.50000000000000 0.00000000000000 22.990 > 25 38 Na 0.83717981797607 0.50000000000000 0.33333333333333 22.990 > 25 39 Na 0.83717981797607 0.50000000000000 0.66666666666667 22.990 > 25 40 Na 0.00000000000000 0.66282018202393 0.16666666666667 22.990 > 28 41 Na 0.00000000000000 0.66282018202393 0.50000000000000 22.990 > 28 42 Na 0.00000000000000 0.66282018202393 0.83333333333333 22.990 > 28 43 Na 0.00000000000000 0.33717981797607 0.16666666666667 22.990 > 31 44 Na 0.00000000000000 0.33717981797607 0.50000000000000 22.990 > 31 45 Na 0.00000000000000 0.33717981797607 0.83333333333333 22.990 > 31 46 Na 0.16282018202393 0.50000000000000 0.00000000000000 22.990 > 34 47 Na 0.16282018202393 0.50000000000000 0.33333333333333 22.990 > 34 48 Na 0.16282018202393 0.50000000000000 0.66666666666667 22.990 > 34 49 Ag 0.34223976560083 0.34223976560083 0.16666666666667 107.868 > 49 50 Ag 0.34223976560083 0.34223976560083 0.50000000000000 107.868 > 49 51 Ag 0.34223976560083 0.34223976560083 0.83333333333333 107.868 > 49 52 Ag 0.34223976560083 0.65776023439917 0.16666666666667 107.868 > 52 53 Ag 0.34223976560083 0.65776023439917 0.50000000000000 107.868 > 52 54 Ag 0.34223976560083 0.65776023439917 0.83333333333333 107.868 > 52 55 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 > 55 56 Ag 0.15776023439917 0.84223976560083 0.33333333333333 107.868 > 55 57 Ag 0.15776023439917 0.84223976560083 0.66666666666667 107.868 > 55 58 Ag 0.15776023439917 0.15776023439917 0.00000000000000 107.868 > 58 59 Ag 0.15776023439917 0.15776023439917 0.33333333333333 107.868 > 58 60 Ag 0.15776023439917 0.15776023439917 0.66666666666667 107.868 > 58 61 Ag 0.84223976560083 0.84223976560083 0.00000000000000 107.868 > 49 62 Ag 0.84223976560083 0.84223976560083 0.33333333333333 107.868 > 49 63 Ag 0.84223976560083 0.84223976560083 0.66666666666667 107.868 > 49 64 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 > 52 65 Ag 0.84223976560083 0.15776023439917 0.33333333333333 107.868 > 52 66 Ag 0.84223976560083 0.15776023439917 0.66666666666667 107.868 > 52 67 Ag 0.65776023439917 0.34223976560083 0.16666666666667 107.868 > 55 68 Ag 0.65776023439917 0.34223976560083 0.50000000000000 107.868 > 55 69 Ag 0.65776023439917 0.34223976560083 0.83333333333333 107.868 > 55 70 Ag 0.65776023439917 0.65776023439917 0.16666666666667 107.868 > 58 71 Ag 0.65776023439917 0.65776023439917 0.50000000000000 107.868 > 58 72 Ag 0.65776023439917 0.65776023439917 0.83333333333333 107.868 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0669821 0.0000000 0.0000000 0.0000000 5.0669821 0.0000000 0.0000000 0.0000000 3.9668534 -------------------------- Born effective charges -------------------------- 1 O -1.5569434 0.0000000 0.0000000 0.0000000 -2.3912201 0.0000000 0.0000000 0.0000000 -0.8895639 2 O -2.3912201 0.0000000 0.0000000 0.0000000 -1.5569434 0.0000000 0.0000000 0.0000000 -0.8895639 3 O -2.3912201 0.0000000 0.0000000 0.0000000 -1.5569434 0.0000000 0.0000000 0.0000000 -0.8895639 4 O -1.5569434 0.0000000 0.0000000 0.0000000 -2.3912201 0.0000000 0.0000000 0.0000000 -0.8895639 5 Na 0.8937527 0.0000000 0.0000000 0.0000000 1.2838357 0.0000000 0.0000000 0.0000000 1.1185902 6 Na 1.2838357 0.0000000 0.0000000 0.0000000 0.8937527 0.0000000 0.0000000 0.0000000 1.1185902 7 Na 1.2838357 0.0000000 0.0000000 0.0000000 0.8937527 0.0000000 0.0000000 0.0000000 1.1185902 8 Na 0.8937527 0.0000000 0.0000000 0.0000000 1.2838357 0.0000000 0.0000000 0.0000000 1.1185902 9 Ag 0.8852876 -0.8756026 0.0000000 -0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 10 Ag 0.8852876 0.8756026 0.0000000 0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 11 Ag 0.8852876 0.8756026 0.0000000 0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 12 Ag 0.8852876 -0.8756026 0.0000000 -0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 ---------------------------------------------------------------------------- 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[ 25, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) 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 22:10:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:10:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.678924194999999 4.678924194999999 2.314712130000000 b 4.678924194999999 -4.678924194999999 2.314712130000000 c 4.678924194999999 4.678924194999999 -2.314712130000000 Atomic positions (fractional): 1 O 0.00000000000000 0.30919954281983 0.30919954281983 15.999 2 O 0.69080045718017 0.00000000000000 0.69080045718017 15.999 3 O 0.30919954281983 0.00000000000000 0.30919954281983 15.999 4 O 0.00000000000000 0.69080045718017 0.69080045718017 15.999 5 Na 0.50000000000000 0.83717981797607 0.33717981797607 22.990 6 Na 0.16282018202393 0.50000000000000 0.66282018202393 22.990 7 Na 0.83717981797607 0.50000000000000 0.33717981797607 22.990 8 Na 0.50000000000000 0.16282018202393 0.66282018202393 22.990 9 Ag 0.84223976560083 0.84223976560083 0.68447953120166 107.868 10 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 11 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 12 Ag 0.15776023439917 0.15776023439917 0.31552046879834 107.868 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.357848389999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.357848389999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.888272780000001 Atomic positions (fractional): 1 O 0.30919954281983 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.30919954281983 0.00000000000000 0.33333333333333 15.999 > 1 3 O 0.30919954281983 0.00000000000000 0.66666666666667 15.999 > 1 4 O 0.50000000000000 0.19080045718017 0.16666666666667 15.999 > 4 5 O 0.50000000000000 0.19080045718017 0.50000000000000 15.999 > 4 6 O 0.50000000000000 0.19080045718017 0.83333333333333 15.999 > 4 7 O 0.50000000000000 0.80919954281983 0.16666666666667 15.999 > 7 8 O 0.50000000000000 0.80919954281983 0.50000000000000 15.999 > 7 9 O 0.50000000000000 0.80919954281983 0.83333333333333 15.999 > 7 10 O 0.69080045718017 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.69080045718017 0.00000000000000 0.33333333333333 15.999 > 10 12 O 0.69080045718017 0.00000000000000 0.66666666666667 15.999 > 10 13 O 0.80919954281983 0.50000000000000 0.16666666666667 15.999 > 1 14 O 0.80919954281983 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.80919954281983 0.50000000000000 0.83333333333333 15.999 > 1 16 O 0.00000000000000 0.69080045718017 0.00000000000000 15.999 > 4 17 O 0.00000000000000 0.69080045718017 0.33333333333333 15.999 > 4 18 O 0.00000000000000 0.69080045718017 0.66666666666667 15.999 > 4 19 O 0.00000000000000 0.30919954281983 0.00000000000000 15.999 > 7 20 O 0.00000000000000 0.30919954281983 0.33333333333333 15.999 > 7 21 O 0.00000000000000 0.30919954281983 0.66666666666667 15.999 > 7 22 O 0.19080045718017 0.50000000000000 0.16666666666667 15.999 > 10 23 O 0.19080045718017 0.50000000000000 0.50000000000000 15.999 > 10 24 O 0.19080045718017 0.50000000000000 0.83333333333333 15.999 > 10 25 Na 0.33717981797607 0.00000000000000 0.16666666666667 22.990 > 25 26 Na 0.33717981797607 0.00000000000000 0.50000000000000 22.990 > 25 27 Na 0.33717981797607 0.00000000000000 0.83333333333333 22.990 > 25 28 Na 0.50000000000000 0.16282018202393 0.00000000000000 22.990 > 28 29 Na 0.50000000000000 0.16282018202393 0.33333333333333 22.990 > 28 30 Na 0.50000000000000 0.16282018202393 0.66666666666667 22.990 > 28 31 Na 0.50000000000000 0.83717981797607 0.00000000000000 22.990 > 31 32 Na 0.50000000000000 0.83717981797607 0.33333333333333 22.990 > 31 33 Na 0.50000000000000 0.83717981797607 0.66666666666667 22.990 > 31 34 Na 0.66282018202393 0.00000000000000 0.16666666666667 22.990 > 34 35 Na 0.66282018202393 0.00000000000000 0.50000000000000 22.990 > 34 36 Na 0.66282018202393 0.00000000000000 0.83333333333333 22.990 > 34 37 Na 0.83717981797607 0.50000000000000 0.00000000000000 22.990 > 25 38 Na 0.83717981797607 0.50000000000000 0.33333333333333 22.990 > 25 39 Na 0.83717981797607 0.50000000000000 0.66666666666667 22.990 > 25 40 Na 0.00000000000000 0.66282018202393 0.16666666666667 22.990 > 28 41 Na 0.00000000000000 0.66282018202393 0.50000000000000 22.990 > 28 42 Na 0.00000000000000 0.66282018202393 0.83333333333333 22.990 > 28 43 Na 0.00000000000000 0.33717981797607 0.16666666666667 22.990 > 31 44 Na 0.00000000000000 0.33717981797607 0.50000000000000 22.990 > 31 45 Na 0.00000000000000 0.33717981797607 0.83333333333333 22.990 > 31 46 Na 0.16282018202393 0.50000000000000 0.00000000000000 22.990 > 34 47 Na 0.16282018202393 0.50000000000000 0.33333333333333 22.990 > 34 48 Na 0.16282018202393 0.50000000000000 0.66666666666667 22.990 > 34 49 Ag 0.34223976560083 0.34223976560083 0.16666666666667 107.868 > 49 50 Ag 0.34223976560083 0.34223976560083 0.50000000000000 107.868 > 49 51 Ag 0.34223976560083 0.34223976560083 0.83333333333333 107.868 > 49 52 Ag 0.34223976560083 0.65776023439917 0.16666666666667 107.868 > 52 53 Ag 0.34223976560083 0.65776023439917 0.50000000000000 107.868 > 52 54 Ag 0.34223976560083 0.65776023439917 0.83333333333333 107.868 > 52 55 Ag 0.15776023439917 0.84223976560083 0.00000000000000 107.868 > 55 56 Ag 0.15776023439917 0.84223976560083 0.33333333333333 107.868 > 55 57 Ag 0.15776023439917 0.84223976560083 0.66666666666667 107.868 > 55 58 Ag 0.15776023439917 0.15776023439917 0.00000000000000 107.868 > 58 59 Ag 0.15776023439917 0.15776023439917 0.33333333333333 107.868 > 58 60 Ag 0.15776023439917 0.15776023439917 0.66666666666667 107.868 > 58 61 Ag 0.84223976560083 0.84223976560083 0.00000000000000 107.868 > 49 62 Ag 0.84223976560083 0.84223976560083 0.33333333333333 107.868 > 49 63 Ag 0.84223976560083 0.84223976560083 0.66666666666667 107.868 > 49 64 Ag 0.84223976560083 0.15776023439917 0.00000000000000 107.868 > 52 65 Ag 0.84223976560083 0.15776023439917 0.33333333333333 107.868 > 52 66 Ag 0.84223976560083 0.15776023439917 0.66666666666667 107.868 > 52 67 Ag 0.65776023439917 0.34223976560083 0.16666666666667 107.868 > 55 68 Ag 0.65776023439917 0.34223976560083 0.50000000000000 107.868 > 55 69 Ag 0.65776023439917 0.34223976560083 0.83333333333333 107.868 > 55 70 Ag 0.65776023439917 0.65776023439917 0.16666666666667 107.868 > 58 71 Ag 0.65776023439917 0.65776023439917 0.50000000000000 107.868 > 58 72 Ag 0.65776023439917 0.65776023439917 0.83333333333333 107.868 > 58 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0669821 0.0000000 0.0000000 0.0000000 5.0669821 0.0000000 0.0000000 0.0000000 3.9668534 -------------------------- Born effective charges -------------------------- 1 O -1.5569434 0.0000000 0.0000000 0.0000000 -2.3912201 0.0000000 0.0000000 0.0000000 -0.8895639 2 O -2.3912201 0.0000000 0.0000000 0.0000000 -1.5569434 0.0000000 0.0000000 0.0000000 -0.8895639 3 O -2.3912201 0.0000000 0.0000000 0.0000000 -1.5569434 0.0000000 0.0000000 0.0000000 -0.8895639 4 O -1.5569434 0.0000000 0.0000000 0.0000000 -2.3912201 0.0000000 0.0000000 0.0000000 -0.8895639 5 Na 0.8937527 0.0000000 0.0000000 0.0000000 1.2838357 0.0000000 0.0000000 0.0000000 1.1185902 6 Na 1.2838357 0.0000000 0.0000000 0.0000000 0.8937527 0.0000000 0.0000000 0.0000000 1.1185902 7 Na 1.2838357 0.0000000 0.0000000 0.0000000 0.8937527 0.0000000 0.0000000 0.0000000 1.1185902 8 Na 0.8937527 0.0000000 0.0000000 0.0000000 1.2838357 0.0000000 0.0000000 0.0000000 1.1185902 9 Ag 0.8852876 -0.8756026 0.0000000 -0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 10 Ag 0.8852876 0.8756026 0.0000000 0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 11 Ag 0.8852876 0.8756026 0.0000000 0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 12 Ag 0.8852876 -0.8756026 0.0000000 -0.8756026 0.8852876 0.0000000 0.0000000 0.0000000 -0.2290263 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yxy) 0.00000000 (yxy) 0.00000000 (yyx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 5 110 ] Grid generation matrix: [ 0 5 5 ] [ 5 0 5 ] [ 11 11 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: 0.71, Number of G-points: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 72 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 1.688 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 2.183 ( 0.000 0.000 0.000) 0.000 2.616 ( 0.000 0.000 0.000) 0.000 2.753 ( 0.000 0.000 0.000) 0.000 3.086 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 3.350 ( 0.000 0.000 0.000) 0.000 4.679 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 4.933 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.036 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.672 ( 0.000 0.000 0.000) 0.000 9.885 ( 0.000 0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 9.997 ( 0.000 0.000 0.000) 0.000 10.197 ( 0.000 0.000 0.000) 0.000 13.470 ( 0.000 0.000 0.000) 0.000 13.470 ( 0.000 0.000 0.000) 0.000 14.253 ( 0.000 0.000 0.000) 0.000 14.324 ( 0.000 0.000 0.000) 0.000 14.941 ( 0.000 0.000 0.000) 0.000 15.063 ( 0.000 0.000 0.000) 0.000 15.063 ( 0.000 0.000 0.000) 0.000 15.390 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 11.129 11.129 0.000) 15.739 0.539 ( 13.380 13.380 0.000) 18.922 1.246 ( 24.409 24.409 0.000) 34.519 1.649 ( -1.929 -1.929 0.000) 2.728 1.803 ( 4.868 4.868 0.000) 6.885 1.921 ( 2.680 2.680 0.000) 3.790 2.149 ( -5.778 -5.778 0.000) 8.171 2.587 ( -1.274 -1.274 0.000) 1.801 2.833 ( 7.465 7.465 0.000) 10.557 3.048 ( -0.687 -0.687 0.000) 0.972 3.481 ( 4.381 4.381 0.000) 6.196 3.500 ( 5.638 5.638 0.000) 7.973 4.399 ( -8.379 -8.379 0.000) 11.849 4.730 ( -11.137 -11.137 0.000) 15.750 4.823 ( -3.641 -3.641 0.000) 5.149 4.990 ( -1.839 -1.839 0.000) 2.601 5.010 ( -0.984 -0.984 0.000) 1.392 5.258 ( 6.078 6.078 0.000) 8.596 5.742 ( -0.982 -0.982 0.000) 1.388 6.152 ( 1.259 1.259 0.000) 1.781 6.156 ( 0.243 0.243 0.000) 0.343 6.215 ( 6.496 6.496 0.000) 9.187 6.385 ( -8.543 -8.543 0.000) 12.082 6.654 ( -0.734 -0.734 0.000) 1.038 9.747 ( -3.747 -3.747 0.000) 5.299 9.887 ( -3.344 -3.344 0.000) 4.730 10.122 ( 3.209 3.209 0.000) 4.538 10.299 ( 3.026 3.026 0.000) 4.279 13.201 ( -8.782 -8.782 0.000) 12.420 13.648 ( 4.397 4.397 0.000) 6.218 14.361 ( 3.439 3.439 0.000) 4.864 14.513 ( 5.331 5.331 0.000) 7.540 15.058 ( 1.550 1.550 0.000) 2.192 15.065 ( 3.520 3.520 0.000) 4.978 15.195 ( -7.459 -7.459 0.000) 10.549 16.590 ( 2.514 2.514 0.000) 3.555 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 7.136 7.136 0.000) 10.091 1.129 ( 13.839 13.839 0.000) 19.571 1.522 ( -3.355 -3.355 0.000) 4.745 1.720 ( -12.449 -12.449 0.000) 17.605 1.905 ( 6.933 6.933 0.000) 9.804 2.016 ( 3.654 3.654 0.000) 5.168 2.036 ( 1.239 1.239 0.000) 1.752 2.529 ( -0.985 -0.985 0.000) 1.394 3.076 ( 1.268 1.268 0.000) 1.793 3.215 ( 6.513 6.513 0.000) 9.211 3.626 ( 1.905 1.905 0.000) 2.695 3.884 ( 10.879 10.879 0.000) 15.385 4.125 ( -3.604 -3.604 0.000) 5.096 4.311 ( -6.355 -6.355 0.000) 8.987 4.727 ( -0.358 -0.358 0.000) 0.506 4.796 ( -7.010 -7.010 0.000) 9.913 4.931 ( -2.248 -2.248 0.000) 3.179 5.443 ( 2.267 2.267 0.000) 3.206 5.690 ( -1.005 -1.005 0.000) 1.421 6.017 ( -5.641 -5.641 0.000) 7.977 6.173 ( 0.085 0.085 0.000) 0.121 6.189 ( 0.376 0.376 0.000) 0.531 6.429 ( 2.795 2.795 0.000) 3.952 6.624 ( -0.476 -0.476 0.000) 0.674 9.627 ( -1.562 -1.562 0.000) 2.209 9.779 ( -1.413 -1.413 0.000) 1.998 10.220 ( 1.215 1.215 0.000) 1.718 10.395 ( 1.215 1.215 0.000) 1.719 12.914 ( -3.702 -3.702 0.000) 5.235 13.945 ( 8.985 8.985 0.000) 12.707 14.331 ( -6.427 -6.427 0.000) 9.089 14.663 ( 1.715 1.715 0.000) 2.425 14.963 ( -1.797 -1.797 0.000) 2.541 15.053 ( -0.158 -0.158 0.000) 0.223 15.274 ( 3.216 3.216 0.000) 4.548 16.671 ( 1.007 1.007 0.000) 1.424 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.19 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 0.000 10.536 11.877) 15.876 0.935 ( 0.000 19.051 11.205) 22.102 1.510 ( 0.000 11.501 21.112) 24.042 1.809 ( -0.000 -1.327 2.600) 2.919 1.842 ( 0.000 0.448 4.744) 4.765 1.899 ( 0.000 3.652 1.235) 3.855 2.382 ( 0.000 4.895 6.148) 7.858 2.573 ( -0.000 -1.226 -1.223) 1.732 2.852 ( -0.000 -4.049 6.293) 7.483 3.095 ( 0.000 1.002 1.151) 1.527 3.462 ( 0.000 4.655 2.835) 5.450 3.508 ( 0.000 7.314 3.218) 7.990 4.822 ( -0.000 -3.301 -2.664) 4.242 4.840 ( -0.000 -4.342 -2.477) 4.999 5.021 ( -0.000 -14.860 23.156) 27.514 5.073 ( 0.000 -0.568 2.919) 2.974 5.358 ( 0.000 -0.543 10.925) 10.938 5.387 ( 0.000 0.415 12.100) 12.107 5.523 ( -0.000 1.357 -5.450) 5.616 6.027 ( -0.000 -1.750 -3.940) 4.311 6.254 ( 0.000 0.007 9.832) 9.832 6.339 ( 0.000 3.965 6.033) 7.220 6.548 ( -0.000 -2.099 -3.997) 4.514 6.804 ( 0.000 9.208 24.420) 26.099 9.504 ( -0.000 -3.492 -15.235) 15.630 9.779 ( -0.000 -0.119 -10.999) 10.999 9.832 ( 0.000 3.611 -11.965) 12.498 10.680 ( -0.000 -20.646 1.040) 20.672 13.363 ( -0.000 -7.675 0.555) 7.695 13.525 ( 0.000 4.189 -1.183) 4.353 14.125 ( -0.000 -2.606 -4.410) 5.122 14.484 ( 0.000 8.777 1.276) 8.869 14.922 ( -0.000 -9.749 -7.083) 12.050 15.122 ( 0.000 5.649 3.013) 6.402 15.151 ( 0.000 4.363 1.299) 4.552 15.796 ( 0.000 29.806 -10.646) 31.650 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.19 -0.01 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 5.954 14.245 7.821) 17.307 1.380 ( 7.567 11.203 11.405) 17.688 1.770 ( -0.975 -2.117 5.926) 6.368 1.836 ( 0.813 10.359 4.051) 11.153 1.918 ( 3.953 2.905 1.240) 5.060 2.011 ( 1.528 3.121 1.380) 3.739 2.242 ( -17.212 2.063 7.632) 18.941 2.519 ( -1.273 -2.506 -1.326) 3.108 2.994 ( 8.895 3.727 1.542) 9.767 3.130 ( -1.174 4.637 0.476) 4.807 3.653 ( 3.276 5.652 3.072) 7.219 3.718 ( 4.932 9.107 2.375) 10.625 4.570 ( 3.527 -16.005 19.157) 25.211 4.711 ( -1.478 -3.814 0.558) 4.129 4.853 ( -0.385 -5.936 4.494) 7.455 5.038 ( -1.217 -1.626 3.698) 4.219 5.135 ( -11.654 1.220 18.496) 21.895 5.482 ( 1.904 -1.199 -0.439) 2.293 5.528 ( -0.118 -0.400 -0.942) 1.030 6.012 ( 2.241 -2.352 -4.267) 5.362 6.247 ( 0.104 0.075 7.365) 7.366 6.340 ( -0.994 -3.181 11.137) 11.625 6.483 ( -0.874 -2.244 -5.269) 5.793 7.026 ( 0.744 8.225 24.772) 26.113 9.409 ( -1.192 -2.887 -12.544) 12.927 9.794 ( 0.976 -0.671 -7.603) 7.694 9.888 ( 0.587 0.555 -12.497) 12.523 10.312 ( -4.073 -5.276 -3.885) 7.715 13.112 ( -5.794 -5.194 3.568) 8.561 13.708 ( 7.449 4.890 -1.434) 9.025 14.183 ( 9.638 -6.393 -4.260) 12.326 14.626 ( -0.686 -4.471 -3.833) 5.929 14.706 ( -0.605 -1.338 -4.857) 5.074 15.209 ( -4.862 9.707 -0.625) 10.875 15.268 ( -3.059 7.918 1.511) 8.622 16.348 ( 5.474 10.083 -11.038) 15.921 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.19 -0.01 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.111 -0.111 3.802) 3.805 1.629 ( 0.676 -0.676 12.575) 12.611 1.687 ( -3.531 3.531 5.671) 7.556 1.806 ( -2.237 2.237 8.435) 9.009 2.001 ( 1.656 -1.656 -1.078) 2.578 2.072 ( -1.437 1.437 0.731) 2.160 2.091 ( -11.623 11.623 4.656) 17.084 2.455 ( -0.002 0.002 -2.329) 2.329 3.123 ( -1.040 1.040 0.648) 1.607 3.198 ( -2.399 2.399 -4.509) 5.643 3.744 ( -1.820 1.820 3.443) 4.298 3.975 ( 0.601 -0.601 0.857) 1.207 4.489 ( 11.217 -11.217 24.226) 28.958 4.624 ( 2.858 -2.858 -1.162) 4.206 4.716 ( 0.061 -0.061 4.616) 4.617 4.995 ( -0.057 0.057 4.650) 4.650 5.011 ( -8.201 8.201 22.527) 25.337 5.464 ( 0.397 -0.397 -5.279) 5.309 5.512 ( 1.872 -1.872 0.692) 2.737 6.011 ( 2.683 -2.683 -4.871) 6.175 6.257 ( -0.546 0.546 4.176) 4.247 6.279 ( 2.066 -2.066 19.453) 19.671 6.442 ( 0.533 -0.533 -7.096) 7.136 7.128 ( -3.237 3.237 24.917) 25.334 9.362 ( 0.706 -0.706 -11.403) 11.446 9.788 ( 0.237 -0.237 -1.854) 1.884 9.898 ( 1.755 -1.755 -14.951) 15.156 10.233 ( -1.545 1.545 -10.445) 10.671 12.987 ( -0.920 0.920 4.881) 5.052 13.993 ( 4.937 -4.937 -5.419) 8.838 14.071 ( 3.326 -3.326 0.432) 4.724 14.524 ( 8.922 -8.922 -8.804) 15.385 14.728 ( -3.031 3.031 -0.250) 4.293 15.288 ( -9.648 9.648 1.416) 13.717 15.316 ( -5.009 5.009 -2.641) 7.560 16.498 ( -0.375 0.375 -8.688) 8.704 ======================= Grid point 11 (7/72) ======================= q-point: ( 0.38 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 0.000 4.539 4.228) 6.203 1.580 ( 0.000 8.507 5.148) 9.943 1.801 ( -0.000 -1.066 -0.323) 1.114 1.924 ( 0.000 3.453 1.152) 3.640 2.054 ( -0.000 -1.609 1.550) 2.234 2.078 ( 0.000 3.948 2.200) 4.520 2.490 ( -0.000 -1.631 -0.894) 1.860 2.691 ( 0.000 3.159 3.439) 4.669 3.034 ( 0.000 -0.020 4.384) 4.385 3.214 ( 0.000 1.676 2.439) 2.960 3.704 ( 0.000 4.848 2.770) 5.584 3.819 ( 0.000 5.015 3.156) 5.925 4.628 ( -0.000 -3.231 -2.670) 4.192 4.657 ( -0.000 -2.347 -1.761) 2.934 5.246 ( 0.000 -0.284 6.397) 6.403 5.407 ( -0.000 -0.655 0.503) 0.826 5.505 ( -0.000 -1.269 -0.086) 1.272 5.559 ( -0.000 -1.240 3.854) 4.049 5.733 ( -0.000 -2.692 3.016) 4.043 5.755 ( -0.000 -1.378 -7.561) 7.686 6.635 ( -0.000 -9.584 26.615) 28.288 7.114 ( 0.000 0.283 28.179) 28.180 7.137 ( 0.000 -0.034 27.679) 27.679 7.973 ( 0.000 7.904 17.307) 19.026 8.634 ( -0.000 2.795 -25.627) 25.779 9.149 ( -0.000 -0.355 -19.729) 19.732 9.278 ( -0.000 4.486 -16.471) 17.071 10.062 ( -0.000 -13.336 -13.277) 18.818 13.287 ( -0.000 -3.557 1.952) 4.057 13.631 ( 0.000 5.889 0.381) 5.901 13.875 ( -0.000 -2.584 -4.225) 4.952 14.449 ( -0.000 -10.468 -3.639) 11.083 14.670 ( 0.000 4.489 0.258) 4.496 15.283 ( 0.000 3.638 0.331) 3.653 15.402 ( 0.000 2.457 4.772) 5.367 15.882 ( 0.000 11.907 -7.455) 14.048 ======================= Grid point 12 (8/72) ======================= q-point: ( 0.38 -0.02 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 8.363 4.326 1.042) 9.473 1.701 ( 2.181 1.040 0.269) 2.431 1.876 ( 5.638 1.508 0.519) 5.859 1.933 ( -3.022 -6.007 0.322) 6.732 2.013 ( -0.239 1.412 1.837) 2.329 2.131 ( 0.305 1.234 0.974) 1.601 2.435 ( -2.601 0.385 -0.309) 2.648 2.648 ( -10.203 6.663 4.109) 12.860 3.100 ( -3.755 6.718 -1.767) 7.896 3.182 ( -5.626 2.245 -0.970) 6.134 3.866 ( 3.506 2.070 1.454) 4.323 3.930 ( 3.699 2.381 0.486) 4.426 4.566 ( 1.048 -3.280 -0.372) 3.463 4.596 ( 0.056 -2.757 0.140) 2.761 5.247 ( 0.222 0.065 7.371) 7.375 5.384 ( -0.393 -0.824 1.652) 1.888 5.488 ( 0.193 0.039 0.628) 0.658 5.517 ( 0.422 -2.390 7.612) 7.989 5.673 ( -1.167 -0.372 -0.538) 1.338 5.749 ( 2.036 -2.146 -3.652) 4.699 6.466 ( 2.592 -7.531 26.425) 27.599 7.022 ( -4.922 2.505 28.990) 29.512 7.218 ( 3.804 -1.981 27.240) 27.576 8.102 ( -1.644 4.962 13.084) 14.090 8.700 ( -1.288 3.727 -22.162) 22.510 9.127 ( -0.941 -0.096 -19.027) 19.051 9.412 ( 5.595 1.041 -13.439) 14.595 9.768 ( -4.002 -7.287 -13.622) 15.959 13.250 ( -0.223 -0.145 5.702) 5.708 13.661 ( 1.100 -1.832 -4.497) 4.979 13.927 ( 8.746 -5.028 -2.230) 10.332 14.271 ( -3.944 -0.903 -0.194) 4.050 14.734 ( -0.255 1.445 -1.270) 1.940 15.297 ( -5.517 5.817 -3.352) 8.690 15.496 ( 0.137 2.748 3.165) 4.194 16.068 ( 1.156 3.278 -11.160) 11.689 ======================= Grid point 15 (9/72) ======================= q-point: ( 0.38 -0.02 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -5.421 5.421 9.822) 12.459 1.383 ( -7.620 7.620 5.113) 11.927 1.855 ( -1.384 1.384 -0.215) 1.969 1.916 ( -0.379 0.379 2.408) 2.467 1.939 ( 0.185 -0.185 1.913) 1.931 2.103 ( -2.598 2.598 2.773) 4.603 2.509 ( 1.275 -1.275 -1.196) 2.164 2.585 ( 3.390 -3.390 6.858) 8.368 3.124 ( 0.282 -0.282 1.453) 1.507 3.126 ( 4.530 -4.530 5.030) 8.146 3.684 ( -5.173 5.173 4.293) 8.482 3.733 ( -4.539 4.539 5.053) 8.169 4.650 ( 1.813 -1.813 -2.790) 3.789 4.708 ( 0.405 -0.405 -4.136) 4.176 5.251 ( 0.022 -0.022 6.224) 6.224 5.416 ( 0.587 -0.587 1.043) 1.333 5.513 ( 1.181 -1.181 -1.867) 2.505 5.572 ( -0.493 0.493 2.462) 2.559 5.743 ( 2.350 -2.350 -2.613) 4.228 5.801 ( 0.165 -0.165 -4.432) 4.438 6.796 ( 4.628 -4.628 29.046) 29.774 6.986 ( 3.637 -3.637 28.262) 28.726 7.232 ( -2.960 2.960 26.669) 26.996 7.855 ( -4.760 4.760 20.733) 21.798 8.602 ( -0.971 0.971 -28.159) 28.192 9.143 ( 0.620 -0.620 -20.025) 20.044 9.237 ( -3.645 3.645 -17.995) 18.719 10.225 ( 9.134 -9.134 -14.371) 19.323 13.363 ( 2.966 -2.966 3.236) 5.298 13.514 ( -3.113 3.113 -2.411) 5.019 13.947 ( -3.271 3.271 -6.527) 8.000 14.602 ( -3.347 3.347 2.030) 5.151 14.611 ( 9.084 -9.084 -4.846) 13.730 15.158 ( 1.693 -1.693 3.051) 3.878 15.435 ( -1.220 1.220 9.270) 9.429 15.698 ( -11.741 11.741 -6.556) 17.851 ======================= Grid point 16 (10/72) ======================= q-point: (-0.43 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -0.000 -0.160 -2.777) 2.782 1.660 ( -0.000 -4.909 -2.950) 5.727 1.795 ( 0.000 1.079 0.213) 1.100 1.943 ( -0.000 -3.895 -0.838) 3.984 2.062 ( 0.000 3.061 0.387) 3.085 2.114 ( -0.000 -3.036 -1.387) 3.338 2.475 ( 0.000 1.166 0.598) 1.310 2.745 ( -0.000 -0.799 -2.083) 2.231 3.097 ( 0.000 1.817 -2.038) 2.731 3.264 ( 0.000 0.872 -2.412) 2.565 3.753 ( -0.000 -2.477 -2.172) 3.295 3.868 ( -0.000 -2.530 -1.815) 3.113 4.581 ( 0.000 1.360 1.957) 2.383 4.628 ( 0.000 0.180 1.210) 1.223 5.373 ( -0.000 0.095 -5.817) 5.818 5.441 ( -0.000 0.438 -2.189) 2.233 5.496 ( 0.000 0.341 0.396) 0.522 5.587 ( -0.000 -0.570 -0.719) 0.918 5.606 ( 0.000 0.698 6.922) 6.957 5.685 ( 0.000 0.962 4.838) 4.933 7.292 ( -0.000 8.354 -35.342) 36.316 7.597 ( -0.000 -0.293 -17.283) 17.285 7.632 ( -0.000 0.422 -18.868) 18.873 7.861 ( 0.000 -4.215 29.868) 30.164 8.348 ( -0.000 -2.315 2.805) 3.637 8.787 ( 0.000 0.261 13.880) 13.883 9.086 ( -0.000 -9.321 -0.060) 9.321 9.780 ( 0.000 10.822 14.059) 17.741 13.313 ( 0.000 2.282 -0.586) 2.357 13.642 ( -0.000 -5.314 -0.757) 5.368 13.802 ( 0.000 -0.249 2.964) 2.974 14.390 ( 0.000 8.147 2.533) 8.531 14.681 ( -0.000 -2.301 -0.869) 2.459 15.299 ( -0.000 -0.385 -1.334) 1.389 15.487 ( -0.000 -0.734 -2.711) 2.809 15.789 ( -0.000 -6.203 0.860) 6.263 ======================= Grid point 17 (11/72) ======================= q-point: (-0.43 -0.03 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 4.217 -4.217 -3.552) 6.942 1.491 ( 4.163 -4.163 -6.845) 9.028 1.851 ( 1.652 -1.652 0.139) 2.340 1.940 ( -0.084 0.084 -0.218) 0.248 1.975 ( -0.328 0.328 -1.709) 1.771 2.133 ( 2.016 -2.016 -0.622) 2.919 2.488 ( -1.288 1.288 0.953) 2.056 2.701 ( -2.563 2.563 -4.788) 6.006 3.149 ( -0.435 0.435 -1.145) 1.300 3.219 ( -9.094 9.094 -4.351) 13.577 3.766 ( 4.416 -4.416 -4.006) 7.420 3.825 ( 3.898 -3.898 -4.109) 6.875 4.601 ( -0.536 0.536 2.176) 2.305 4.629 ( 0.170 -0.170 3.854) 3.862 5.383 ( 0.442 -0.442 -6.991) 7.019 5.467 ( -1.600 1.600 2.737) 3.551 5.468 ( -0.208 0.208 -3.959) 3.970 5.596 ( 1.729 -1.729 -0.839) 2.585 5.608 ( -0.414 0.414 7.999) 8.020 5.688 ( -0.908 0.908 7.307) 7.419 7.453 ( -3.619 3.619 -33.834) 34.219 7.514 ( -2.281 2.281 -21.896) 22.133 7.675 ( 1.278 -1.278 -15.294) 15.400 7.815 ( 1.778 -1.778 31.373) 31.474 8.292 ( -0.694 0.694 0.121) 0.989 8.858 ( 2.856 -2.856 2.938) 4.994 8.912 ( 4.989 -4.989 12.324) 14.202 9.911 ( -7.328 7.328 16.568) 19.542 13.429 ( -0.643 0.643 -3.565) 3.679 13.461 ( 1.139 -1.139 3.139) 3.528 13.834 ( 4.710 -4.710 4.727) 8.168 14.518 ( -8.478 8.478 4.761) 12.900 14.646 ( 2.046 -2.046 -2.452) 3.793 15.228 ( -3.117 3.117 -4.076) 6.004 15.592 ( 7.872 -7.872 4.112) 11.868 15.635 ( 0.719 -0.719 -10.974) 11.021 ======================= Grid point 19 (12/72) ======================= q-point: (-0.43 -0.03 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 1.697 10.630 0.500) 10.776 1.696 ( -1.925 1.344 0.829) 2.490 1.878 ( 0.211 6.087 0.172) 6.093 1.937 ( -4.662 -2.169 -0.089) 5.143 2.038 ( 0.521 -0.050 -0.747) 0.912 2.141 ( 0.276 0.639 -0.000) 0.696 2.435 ( 1.509 -2.787 -0.283) 3.182 2.700 ( 2.845 -6.075 -0.735) 6.749 3.059 ( 6.813 -10.069 1.934) 12.310 3.170 ( 0.701 -3.917 0.457) 4.005 3.876 ( -0.510 5.395 0.455) 5.438 3.929 ( -0.129 3.144 0.656) 3.215 4.568 ( -0.619 1.070 -0.525) 1.343 4.602 ( -1.610 -0.524 -0.680) 1.825 5.377 ( 0.160 0.009 -4.522) 4.524 5.449 ( 0.760 0.081 -5.237) 5.292 5.509 ( 0.765 1.295 -0.512) 1.589 5.561 ( -1.158 -1.423 3.480) 3.934 5.579 ( -1.554 -0.260 1.769) 2.369 5.666 ( -0.788 0.420 3.973) 4.072 7.163 ( -6.129 2.959 -38.721) 39.314 7.556 ( 1.412 -2.671 -20.955) 21.172 7.663 ( -1.129 2.103 -14.713) 14.906 7.978 ( 5.139 0.278 25.171) 25.692 8.307 ( 2.297 -6.806 16.004) 17.542 8.885 ( 0.266 6.841 5.449) 8.750 9.189 ( -2.555 1.300 8.619) 9.084 9.571 ( -0.476 -4.880 2.701) 5.598 13.348 ( 0.944 3.416 -3.734) 5.149 13.580 ( -3.057 -3.244 3.220) 5.498 13.897 ( -3.893 7.560 0.567) 8.522 14.288 ( 3.841 -5.003 -1.628) 6.514 14.711 ( -0.182 0.589 1.042) 1.210 15.238 ( 2.945 -5.515 2.512) 6.738 15.578 ( -0.681 4.487 -4.784) 6.595 15.859 ( 1.158 -0.432 9.571) 9.650 ======================= Grid point 21 (13/72) ======================= q-point: (-0.24 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -0.000 -4.909 -11.392) 12.405 1.152 ( -0.000 -15.082 -10.721) 18.504 1.810 ( -0.000 -3.266 -8.978) 9.554 1.832 ( 0.000 1.040 -0.046) 1.041 1.940 ( -0.000 -1.586 -5.509) 5.733 1.943 ( -0.000 -2.857 -2.847) 4.033 2.507 ( -0.000 -3.458 -6.258) 7.149 2.548 ( 0.000 0.745 1.071) 1.305 2.994 ( 0.000 6.165 -7.602) 9.787 3.127 ( -0.000 -1.501 -2.338) 2.778 3.528 ( -0.000 -4.217 -3.808) 5.682 3.586 ( -0.000 -7.606 -4.591) 8.884 4.760 ( 0.000 2.750 3.541) 4.483 4.771 ( 0.000 2.161 3.813) 4.383 5.147 ( -0.000 0.403 -4.556) 4.574 5.435 ( 0.000 1.598 -0.509) 1.677 5.474 ( 0.000 5.495 -11.074) 12.362 5.506 ( -0.000 0.970 -3.818) 3.940 5.615 ( -0.000 2.858 -14.109) 14.395 5.920 ( 0.000 0.906 6.631) 6.693 6.504 ( 0.000 4.043 -4.760) 6.246 6.586 ( -0.000 0.009 -23.322) 23.322 6.629 ( -0.000 -1.499 -20.660) 20.714 7.309 ( -0.000 -8.892 -26.295) 27.758 9.123 ( 0.000 1.167 23.547) 23.576 9.512 ( 0.000 0.160 16.158) 16.159 9.549 ( 0.000 -2.940 16.691) 16.948 10.586 ( 0.000 14.563 9.648) 17.468 13.373 ( 0.000 6.113 -0.521) 6.136 13.508 ( -0.000 -4.698 0.581) 4.734 14.022 ( 0.000 1.363 5.953) 6.107 14.516 ( -0.000 -6.823 -2.021) 7.116 14.806 ( 0.000 13.283 4.772) 14.114 15.185 ( -0.000 -2.698 -2.195) 3.478 15.223 ( -0.000 -3.041 -6.579) 7.248 15.639 ( -0.000 -23.402 6.101) 24.184 ======================= Grid point 23 (14/72) ======================= q-point: (-0.24 -0.04 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 8.803 8.840 -7.543) 14.579 1.531 ( 10.405 6.370 -5.194) 13.260 1.845 ( -1.022 3.487 -1.774) 4.044 1.898 ( 4.734 -0.151 -1.880) 5.096 1.971 ( 2.938 -0.053 -3.410) 4.501 2.052 ( 0.460 1.046 -2.721) 2.951 2.400 ( 2.396 -14.958 -8.061) 17.160 2.491 ( -2.557 -1.775 1.398) 3.412 3.022 ( 1.785 4.499 -1.135) 4.972 3.140 ( 2.825 -2.500 -0.556) 3.813 3.720 ( 5.385 5.120 -3.669) 8.287 3.776 ( 7.402 3.285 -3.408) 8.786 4.649 ( -2.580 -0.973 1.545) 3.161 4.716 ( -5.790 0.170 2.088) 6.157 5.127 ( -0.889 -0.500 -5.422) 5.517 5.273 ( -9.432 1.887 -26.654) 28.336 5.414 ( -0.935 -1.283 0.991) 1.872 5.458 ( 0.241 -2.722 -8.833) 9.246 5.562 ( -0.675 -2.350 -3.760) 4.485 5.905 ( -1.676 1.059 6.277) 6.582 6.387 ( -4.730 -0.979 -0.593) 4.866 6.492 ( 0.991 -4.399 -18.212) 18.762 6.729 ( -1.521 4.019 -24.786) 25.156 7.530 ( 8.078 0.909 -25.710) 26.964 9.090 ( -0.565 -0.812 19.944) 19.968 9.528 ( -0.385 1.375 18.625) 18.679 9.631 ( 3.008 1.707 13.730) 14.158 10.199 ( -10.646 -6.136 8.135) 14.737 13.193 ( -4.220 -3.767 -4.568) 7.271 13.671 ( 5.380 4.864 2.320) 7.614 14.085 ( -3.308 8.412 5.436) 10.548 14.501 ( -10.551 -3.196 6.525) 12.811 14.677 ( 4.820 0.299 0.021) 4.829 15.194 ( 7.041 -4.138 0.705) 8.198 15.332 ( 4.361 -1.444 -4.796) 6.641 16.134 ( 10.629 5.953 10.557) 16.120 ======================= Grid point 24 (15/72) ======================= q-point: (-0.24 -0.04 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -2.573 2.573 -4.359) 5.678 1.780 ( 2.822 -2.822 -3.632) 5.396 1.797 ( -4.954 4.954 -4.639) 8.403 1.936 ( -0.455 0.455 -5.501) 5.538 1.986 ( -2.264 2.264 0.368) 3.223 2.091 ( 2.020 -2.020 -1.185) 3.093 2.227 ( 13.741 -13.741 -8.140) 21.069 2.409 ( 0.960 -0.960 2.196) 2.582 3.096 ( 3.398 -3.398 5.966) 7.661 3.135 ( 0.761 -0.761 -0.577) 1.222 3.820 ( 1.154 -1.154 -4.109) 4.421 3.991 ( -0.535 0.535 -0.717) 1.042 4.605 ( -2.421 2.421 0.718) 3.499 4.624 ( -1.392 1.392 0.911) 2.169 5.106 ( 0.046 -0.046 -6.624) 6.624 5.189 ( -6.179 6.179 -29.800) 31.055 5.392 ( -0.586 0.586 1.967) 2.134 5.434 ( 4.156 -4.156 -18.793) 19.690 5.500 ( -0.262 0.262 1.439) 1.486 5.896 ( -1.813 1.813 6.326) 6.826 6.318 ( -1.697 1.697 2.074) 3.172 6.458 ( 2.319 -2.319 -16.516) 16.838 6.747 ( -2.535 2.535 -26.928) 27.165 7.633 ( 3.143 -3.143 -25.367) 25.754 9.075 ( 0.448 -0.448 17.757) 17.768 9.538 ( -0.567 0.567 21.240) 21.255 9.711 ( -1.698 1.698 6.351) 6.789 9.987 ( 0.548 -0.548 14.344) 14.365 13.101 ( 0.592 -0.592 -6.621) 6.674 13.870 ( -3.983 3.983 6.915) 8.919 14.076 ( -1.933 1.933 0.021) 2.733 14.345 ( -5.295 5.295 8.680) 11.464 14.724 ( 1.958 -1.958 0.126) 2.771 15.258 ( 4.413 -4.413 3.186) 7.007 15.348 ( 5.531 -5.531 -4.650) 9.099 16.304 ( 0.408 -0.408 10.777) 10.792 ======================= Grid point 27 (16/72) ======================= q-point: (-0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( -0.000 0.000 -16.776) 16.776 0.327 ( -0.000 0.000 -16.776) 16.776 0.775 ( -0.000 0.000 -36.624) 36.624 1.737 ( -0.000 0.000 -4.479) 4.479 1.737 ( -0.000 0.000 -4.479) 4.479 1.857 ( 0.000 -0.000 0.312) 0.312 2.221 ( -0.000 0.000 -3.783) 3.783 2.608 ( 0.000 -0.000 0.795) 0.795 2.790 ( -0.000 0.000 -3.808) 3.808 3.088 ( -0.000 0.000 -0.286) 0.286 3.366 ( -0.000 0.000 -1.605) 1.605 3.366 ( -0.000 0.000 -1.605) 1.605 4.908 ( 0.000 -0.000 1.986) 1.986 4.908 ( 0.000 -0.000 1.986) 1.986 4.923 ( -0.000 0.000 -11.336) 11.336 5.035 ( -0.000 0.000 -1.455) 1.455 5.142 ( -0.000 0.000 -9.663) 9.663 5.142 ( -0.000 0.000 -9.663) 9.663 5.633 ( 0.000 -0.000 7.759) 7.759 6.123 ( 0.000 -0.000 2.614) 2.614 6.137 ( -0.000 0.000 -2.582) 2.582 6.137 ( -0.000 0.000 -2.582) 2.582 6.259 ( -0.000 0.000 -19.042) 19.042 6.642 ( 0.000 -0.000 2.883) 2.883 9.801 ( 0.000 -0.000 8.538) 8.538 9.943 ( 0.000 -0.000 5.513) 5.513 9.943 ( 0.000 -0.000 5.513) 5.513 11.160 ( 0.000 -0.000 5.087) 5.087 13.468 ( 0.000 -0.000 0.209) 0.209 13.468 ( 0.000 -0.000 0.209) 0.209 14.226 ( 0.000 -0.000 2.720) 2.720 14.337 ( -0.000 0.000 -1.307) 1.307 14.970 ( -0.000 0.000 -2.912) 2.912 15.074 ( -0.000 0.000 -1.085) 1.085 15.074 ( -0.000 0.000 -1.085) 1.085 15.361 ( 0.000 -0.000 3.012) 3.012 ======================= Grid point 28 (17/72) ======================= q-point: (-0.05 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 11.508 11.508 -9.117) 18.654 0.823 ( 8.825 8.825 -21.826) 25.143 1.319 ( 20.236 20.236 -8.780) 29.935 1.706 ( -1.522 -1.522 -5.044) 5.484 1.821 ( 3.938 3.938 -1.631) 5.804 1.922 ( 2.803 2.803 -0.203) 3.969 2.190 ( -5.700 -5.700 -4.022) 9.008 2.579 ( -1.261 -1.261 0.715) 1.922 2.859 ( 6.800 6.800 -2.588) 9.958 3.053 ( -0.594 -0.594 -0.479) 0.967 3.499 ( 4.429 4.429 -1.834) 6.526 3.507 ( 5.802 5.802 -0.915) 8.256 4.542 ( -9.069 -9.069 -14.152) 19.099 4.774 ( -5.869 -5.869 -0.685) 8.328 4.890 ( -7.888 -7.888 -10.089) 15.041 4.954 ( -0.960 -0.960 3.077) 3.363 5.023 ( -0.921 -0.921 -1.370) 1.891 5.338 ( 5.382 5.382 -7.370) 10.594 5.637 ( -0.413 -0.413 7.569) 7.591 6.125 ( 0.284 0.284 3.163) 3.189 6.165 ( 1.062 1.062 -1.556) 2.162 6.326 ( -3.772 -3.772 2.979) 6.110 6.430 ( 5.866 5.866 -18.552) 20.322 6.613 ( -1.005 -1.005 3.656) 3.923 9.679 ( -3.502 -3.502 6.947) 8.531 9.908 ( -2.696 -2.696 1.182) 3.992 10.051 ( 2.946 2.946 7.135) 8.262 10.392 ( -5.224 -5.224 -8.124) 10.981 13.214 ( -8.375 -8.375 -1.302) 11.916 13.635 ( 4.655 4.655 1.275) 6.705 14.323 ( 3.758 3.758 3.855) 6.565 14.520 ( 5.255 5.255 -0.665) 7.461 15.063 ( 2.226 2.226 -0.484) 3.186 15.083 ( -6.611 -6.611 10.096) 13.760 15.088 ( 2.393 2.393 -2.347) 4.118 16.350 ( 12.936 12.936 17.954) 25.632 ======================= Grid point 29 (18/72) ======================= q-point: (-0.05 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 6.953 6.953 -21.612) 23.744 1.181 ( 13.209 13.209 -5.151) 19.377 1.582 ( -3.560 -3.560 -5.881) 7.742 1.763 ( -12.035 -12.035 -4.325) 17.561 1.906 ( 6.481 6.481 -0.112) 9.166 2.012 ( 3.235 3.235 0.384) 4.591 2.036 ( 1.136 1.136 -0.059) 1.607 2.516 ( -1.287 -1.287 1.351) 2.267 3.083 ( 1.244 1.244 -0.606) 1.861 3.194 ( 5.350 5.350 1.990) 7.824 3.646 ( 1.945 1.945 -2.001) 3.402 3.874 ( 9.347 9.347 0.326) 13.223 4.276 ( -2.153 -2.153 -14.817) 15.127 4.470 ( -5.039 -5.039 -14.854) 16.475 4.726 ( -0.757 -0.757 -0.352) 1.126 4.782 ( -6.769 -6.769 1.135) 9.640 4.951 ( -2.010 -2.010 -2.047) 3.502 5.490 ( 1.494 1.494 -3.775) 4.326 5.601 ( -0.794 -0.794 6.957) 7.047 6.073 ( -4.274 -4.274 -6.557) 8.919 6.138 ( 0.080 0.080 3.403) 3.405 6.197 ( 0.330 0.330 -0.974) 1.080 6.576 ( -0.567 -0.567 4.659) 4.728 6.628 ( 2.642 2.642 -18.058) 18.440 9.566 ( -1.477 -1.477 6.202) 6.544 9.797 ( -1.575 -1.575 -1.288) 2.573 10.141 ( 1.112 1.112 7.962) 8.116 10.354 ( 0.426 0.426 4.113) 4.157 12.939 ( -3.562 -3.562 -2.510) 5.629 13.932 ( 8.914 8.914 1.387) 12.683 14.307 ( -6.312 -6.312 2.336) 9.227 14.666 ( 1.610 1.610 -0.287) 2.295 14.872 ( -1.457 -1.457 8.654) 8.896 15.077 ( 0.043 0.043 -2.459) 2.460 15.265 ( 2.905 2.905 0.945) 4.216 16.610 ( 2.111 2.111 5.972) 6.677 ======================= Grid point 32 (19/72) ======================= q-point: ( 0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 0.000 17.725 8.544) 19.677 0.683 ( 0.000 14.994 17.177) 22.801 1.062 ( 0.000 28.144 19.590) 34.291 1.745 ( 0.000 0.907 3.144) 3.272 1.753 ( 0.000 1.432 3.907) 4.161 1.889 ( 0.000 2.733 0.110) 2.735 2.279 ( 0.000 5.144 3.956) 6.489 2.593 ( -0.000 -1.371 -0.741) 1.558 2.759 ( -0.000 -2.636 3.018) 4.007 3.079 ( 0.000 0.573 0.492) 0.756 3.419 ( 0.000 4.923 1.510) 5.150 3.463 ( 0.000 6.870 1.274) 6.987 4.614 ( -0.000 -20.272 14.694) 25.037 4.864 ( -0.000 -3.664 -1.732) 4.053 4.924 ( -0.000 -1.607 -3.281) 3.653 5.032 ( -0.000 -0.576 1.318) 1.438 5.137 ( 0.000 -0.391 9.675) 9.683 5.156 ( 0.000 -0.101 9.744) 9.745 5.661 ( -0.000 2.254 -8.200) 8.504 6.062 ( -0.000 -3.316 -0.007) 3.316 6.174 ( 0.000 1.098 0.097) 1.102 6.324 ( 0.000 5.313 5.748) 7.828 6.413 ( 0.000 8.890 4.830) 10.118 6.625 ( -0.000 -1.410 -3.179) 3.478 9.722 ( -0.000 -5.706 -6.896) 8.950 9.942 ( -0.000 -0.095 -5.521) 5.522 10.006 ( 0.000 2.605 -5.065) 5.695 10.508 ( -0.000 -18.636 16.266) 24.736 13.353 ( -0.000 -8.815 0.379) 8.823 13.553 ( 0.000 2.600 -1.487) 2.995 14.192 ( -0.000 -3.375 -2.335) 4.104 14.466 ( 0.000 10.082 0.598) 10.100 15.000 ( -0.000 -0.553 0.316) 0.637 15.133 ( 0.000 5.583 0.570) 5.612 15.186 ( -0.000 -1.549 -9.000) 9.132 16.129 ( 0.000 32.703 -25.637) 41.554 ======================= Grid point 33 (20/72) ======================= q-point: ( 0.15 -0.05 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 4.293 16.533 8.243) 18.966 1.069 ( 4.737 15.372 16.609) 23.121 1.664 ( -3.951 0.318 3.805) 5.494 1.764 ( 4.740 14.773 2.973) 15.797 1.909 ( 5.259 4.092 0.026) 6.664 1.992 ( 2.644 3.300 0.774) 4.299 2.119 ( -18.312 0.764 4.504) 18.873 2.540 ( -0.858 -2.328 -0.806) 2.608 2.967 ( 11.684 4.850 1.071) 12.696 3.123 ( -0.234 6.139 0.241) 6.148 3.605 ( 2.149 5.780 1.704) 6.398 3.685 ( 6.240 10.015 0.976) 11.840 4.179 ( 4.836 -21.568 15.039) 26.734 4.715 ( -5.788 -1.292 0.920) 6.001 4.816 ( -12.753 -0.268 10.440) 16.484 4.865 ( -0.786 -6.651 -1.123) 6.791 4.989 ( -1.296 -2.157 1.682) 3.027 5.381 ( 8.599 -0.775 6.311) 10.694 5.644 ( -2.946 -0.044 -7.214) 7.792 6.059 ( 4.915 -4.463 -0.568) 6.663 6.152 ( -2.083 -3.781 1.495) 4.568 6.262 ( -4.688 -1.338 -0.226) 4.880 6.586 ( -0.193 0.028 -0.993) 1.012 6.594 ( 0.297 6.885 14.751) 16.281 9.583 ( -0.343 -5.134 -5.220) 7.329 9.865 ( -4.260 -0.929 -0.749) 4.424 10.077 ( 4.173 -0.679 -6.416) 7.684 10.371 ( -1.431 2.346 -2.303) 3.586 13.057 ( -6.937 -5.837 1.958) 9.275 13.728 ( 9.072 4.047 -0.628) 9.953 14.247 ( 10.268 -8.463 -2.215) 13.489 14.649 ( -0.796 4.699 -0.165) 4.769 14.836 ( 1.041 -12.208 -5.719) 13.521 15.219 ( -6.505 11.822 -0.557) 13.505 15.269 ( -3.608 10.178 -1.019) 10.847 16.552 ( 2.834 6.074 -8.935) 11.169 ======================= Grid point 34 (21/72) ======================= q-point: ( 0.15 -0.05 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.294 ( -3.223 3.223 19.423) 19.951 1.439 ( -2.603 2.603 1.464) 3.962 1.572 ( -3.579 3.579 5.470) 7.452 1.658 ( -7.713 7.713 5.318) 12.135 2.023 ( 1.003 -1.003 -0.996) 1.733 2.043 ( -6.899 6.899 0.983) 9.806 2.062 ( -0.611 0.611 0.369) 0.940 2.494 ( 0.610 -0.610 -1.500) 1.730 3.111 ( -1.274 1.274 0.455) 1.858 3.275 ( -2.041 2.041 -3.327) 4.405 3.690 ( -2.159 2.159 1.929) 3.611 3.927 ( 8.496 -8.496 6.749) 13.781 4.084 ( 6.417 -6.417 10.121) 13.594 4.617 ( -10.780 10.780 14.148) 20.799 4.647 ( 3.131 -3.131 -1.028) 4.546 4.719 ( 0.161 -0.161 0.240) 0.331 4.925 ( -0.041 0.041 2.381) 2.382 5.460 ( 3.966 -3.966 3.777) 6.761 5.593 ( 0.187 -0.187 -6.838) 6.843 6.016 ( 0.823 -0.823 7.459) 7.549 6.077 ( 3.945 -3.945 -1.903) 5.895 6.229 ( -0.809 0.809 -0.299) 1.182 6.566 ( 0.350 -0.350 -4.867) 4.893 6.695 ( -3.295 3.295 17.912) 18.509 9.521 ( 2.392 -2.392 -4.859) 5.920 9.804 ( -1.952 1.952 -0.224) 2.769 10.118 ( 2.821 -2.821 -7.440) 8.442 10.392 ( -2.555 2.555 -5.562) 6.633 12.913 ( -1.082 1.082 2.599) 3.016 14.063 ( 4.707 -4.707 0.357) 6.666 14.077 ( 5.541 -5.541 -3.035) 8.404 14.663 ( 11.394 -11.394 -4.877) 16.836 14.733 ( -3.728 3.728 -0.205) 5.276 15.288 ( -12.530 12.530 -0.957) 17.746 15.357 ( -5.445 5.445 -1.488) 7.843 16.635 ( -0.281 0.281 -4.989) 5.005 ======================= Grid point 38 (22/72) ======================= q-point: ( 0.34 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 0.000 9.799 5.323) 11.151 1.459 ( 0.000 11.721 7.297) 13.807 1.805 ( -0.000 -0.671 0.025) 0.671 1.896 ( 0.000 4.017 1.753) 4.382 1.989 ( 0.000 2.096 5.369) 5.764 2.031 ( 0.000 4.352 2.433) 4.986 2.508 ( -0.000 -1.884 -0.918) 2.095 2.613 ( 0.000 5.209 4.359) 6.792 2.930 ( 0.000 2.287 5.981) 6.404 3.173 ( 0.000 2.825 1.660) 3.277 3.649 ( 0.000 6.611 2.735) 7.154 3.749 ( 0.000 7.088 3.760) 8.023 4.681 ( -0.000 -4.492 -2.665) 5.223 4.689 ( -0.000 -5.591 -0.734) 5.639 5.132 ( 0.000 -0.921 5.055) 5.138 5.254 ( -0.000 -10.424 27.684) 29.581 5.431 ( -0.000 -1.125 -2.675) 2.902 5.479 ( -0.000 -1.444 3.487) 3.774 5.596 ( 0.000 -0.317 7.059) 7.067 5.891 ( -0.000 -1.818 -6.095) 6.361 6.400 ( -0.000 -5.484 0.039) 5.485 6.584 ( 0.000 -0.264 23.934) 23.935 6.639 ( 0.000 -0.451 20.817) 20.822 7.523 ( 0.000 10.065 25.633) 27.538 9.101 ( -0.000 -0.618 -20.532) 20.542 9.507 ( -0.000 -0.292 -16.229) 16.232 9.616 ( -0.000 2.684 -16.381) 16.600 10.272 ( -0.000 -13.034 -7.723) 15.150 13.243 ( -0.000 -5.267 2.403) 5.789 13.625 ( 0.000 5.544 0.351) 5.556 13.960 ( -0.000 -4.422 -4.283) 6.156 14.541 ( -0.000 -11.695 -5.824) 13.065 14.669 ( 0.000 6.381 -0.152) 6.383 15.285 ( 0.000 6.716 -0.467) 6.732 15.324 ( 0.000 6.218 2.954) 6.884 16.057 ( 0.000 14.682 -10.094) 17.817 ======================= Grid point 39 (23/72) ======================= q-point: ( 0.34 -0.06 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 5.552 7.908 2.190) 9.907 1.684 ( 3.303 4.417 1.520) 5.721 1.841 ( 1.359 1.212 3.788) 4.203 1.928 ( -0.932 -4.119 -0.071) 4.223 1.971 ( -1.508 0.862 2.156) 2.769 2.105 ( 0.397 2.356 1.581) 2.865 2.447 ( -1.983 -0.789 -0.865) 2.303 2.550 ( -14.294 10.076 5.704) 18.395 3.119 ( 1.069 5.752 -0.229) 5.855 3.209 ( -4.721 4.697 -1.579) 6.844 3.825 ( 1.179 4.105 2.538) 4.968 3.915 ( 4.356 4.738 0.925) 6.502 4.572 ( 1.604 -6.310 2.536) 6.988 4.586 ( 1.407 -4.048 -0.023) 4.285 5.097 ( 2.356 -6.293 31.167) 31.883 5.111 ( -0.280 -0.454 6.290) 6.313 5.386 ( -0.315 -1.579 -1.353) 2.103 5.466 ( 0.845 0.305 4.740) 4.824 5.537 ( -2.792 -1.809 7.291) 8.014 5.859 ( 1.340 -2.412 -5.955) 6.563 6.293 ( 0.665 -3.806 -3.351) 5.114 6.518 ( -3.102 1.181 20.124) 20.395 6.678 ( 3.598 -2.809 26.072) 26.469 7.691 ( -2.087 6.554 25.106) 26.031 9.092 ( -0.932 0.754 -16.921) 16.963 9.518 ( 1.248 -0.484 -18.635) 18.683 9.655 ( 2.330 -1.419 -10.550) 10.897 10.038 ( -2.816 -3.783 -13.345) 14.154 13.137 ( -2.291 -0.911 5.516) 6.042 13.743 ( 4.745 0.151 -3.622) 5.971 13.970 ( 8.608 -6.623 -1.859) 11.019 14.307 ( -1.576 -6.299 -3.639) 7.443 14.759 ( -1.102 2.835 -1.299) 3.308 15.366 ( -5.505 8.154 -3.570) 10.466 15.459 ( -3.420 6.940 0.536) 7.756 16.286 ( 1.523 3.847 -10.801) 11.566 ======================= Grid point 42 (24/72) ======================= q-point: ( 0.34 -0.06 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( -6.823 6.823 12.283) 15.620 1.268 ( -11.311 11.311 6.569) 17.292 1.822 ( -1.547 1.547 6.766) 7.111 1.861 ( -1.328 1.328 1.123) 2.189 1.900 ( -0.580 0.580 2.015) 2.176 2.019 ( -3.277 3.277 5.403) 7.118 2.441 ( 4.626 -4.626 7.613) 10.038 2.534 ( 1.253 -1.253 -1.353) 2.229 3.025 ( -0.518 0.518 5.145) 5.197 3.094 ( 0.278 -0.278 1.494) 1.545 3.603 ( -5.564 5.564 3.759) 8.720 3.635 ( -4.712 4.712 4.782) 8.202 4.706 ( 2.807 -2.807 -2.784) 4.848 4.790 ( 0.862 -0.862 -4.068) 4.247 5.143 ( 0.462 -0.462 4.756) 4.801 5.426 ( 0.934 -0.934 -0.945) 1.624 5.459 ( 4.046 -4.046 18.672) 19.529 5.463 ( 2.415 -2.415 8.619) 9.271 5.577 ( 1.370 -1.370 6.531) 6.812 5.924 ( 0.085 -0.085 -6.589) 6.590 6.481 ( 2.962 -2.962 3.054) 5.184 6.494 ( 2.451 -2.451 19.867) 20.167 6.720 ( -2.858 2.858 23.478) 23.823 7.373 ( -5.802 5.802 26.230) 27.484 9.110 ( 1.024 -1.024 -22.387) 22.434 9.530 ( -0.532 0.532 -18.409) 18.424 9.564 ( -2.281 2.281 -14.744) 15.093 10.448 ( 11.124 -11.124 -7.738) 17.532 13.302 ( 5.286 -5.286 2.920) 8.025 13.560 ( -4.348 4.348 -2.254) 6.549 14.082 ( -3.288 3.288 -7.088) 8.477 14.566 ( -4.359 4.359 1.617) 6.373 14.718 ( 8.196 -8.196 -6.355) 13.219 15.109 ( 0.090 -0.090 2.004) 2.008 15.274 ( -1.637 1.637 7.108) 7.476 15.847 ( -14.839 14.839 -8.678) 22.709 ======================= Grid point 43 (25/72) ======================= q-point: ( 0.53 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 3.572 -1.524) 3.884 1.696 ( -0.000 -1.280 -0.676) 1.447 1.795 ( 0.000 1.054 -0.194) 1.072 1.957 ( -0.000 -4.797 -0.546) 4.828 2.047 ( 0.000 3.585 1.070) 3.741 2.130 ( -0.000 -1.703 -0.251) 1.721 2.467 ( 0.000 0.498 0.245) 0.556 2.771 ( 0.000 1.632 -0.554) 1.723 3.120 ( 0.000 3.246 -0.472) 3.280 3.296 ( 0.000 4.276 -0.682) 4.330 3.786 ( 0.000 0.403 -1.088) 1.160 3.891 ( -0.000 -0.292 -0.600) 0.668 4.555 ( -0.000 -1.014 0.684) 1.223 4.609 ( -0.000 -1.640 0.747) 1.802 5.381 ( 0.000 0.948 5.727) 5.805 5.443 ( 0.000 0.556 2.384) 2.448 5.491 ( -0.000 -0.287 0.731) 0.785 5.582 ( -0.000 -1.551 -5.693) 5.900 5.585 ( -0.000 -0.662 1.988) 2.095 5.659 ( -0.000 -1.381 -3.618) 3.873 7.131 ( 0.000 -6.412 38.935) 39.460 7.603 ( 0.000 0.200 16.920) 16.921 7.622 ( 0.000 -0.494 17.316) 17.323 7.974 ( -0.000 6.023 -25.948) 26.638 8.406 ( 0.000 3.355 -9.778) 10.338 8.782 ( -0.000 -0.238 -13.488) 13.490 9.182 ( -0.000 -3.293 -4.966) 5.959 9.626 ( -0.000 -0.783 -2.119) 2.259 13.304 ( 0.000 1.452 1.691) 2.229 13.662 ( -0.000 -3.892 -1.297) 4.102 13.767 ( -0.000 -3.496 0.446) 3.524 14.346 ( 0.000 4.348 1.959) 4.769 14.704 ( -0.000 -0.129 -1.448) 1.454 15.335 ( 0.000 2.819 -2.337) 3.661 15.489 ( -0.000 -0.458 1.496) 1.565 15.867 ( -0.000 1.106 -7.810) 7.888 ======================= Grid point 44 (26/72) ======================= q-point: (-0.47 -0.07 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 1.448 -1.448 -2.271) 3.058 1.601 ( 2.951 -2.951 -4.495) 6.133 1.853 ( 1.520 -1.520 -0.353) 2.179 1.930 ( -0.097 0.097 1.076) 1.084 2.002 ( -0.416 0.416 -0.895) 1.071 2.138 ( 1.664 -1.664 0.040) 2.354 2.471 ( -1.236 1.236 0.776) 1.912 2.770 ( -3.256 3.256 -2.174) 5.091 3.168 ( -0.699 0.699 -0.800) 1.271 3.295 ( -11.542 11.542 -3.345) 16.662 3.835 ( 3.087 -3.087 -2.876) 5.228 3.891 ( 3.019 -3.019 -2.615) 5.006 4.560 ( 0.866 -0.866 3.176) 3.404 4.566 ( 0.852 -0.852 1.374) 1.827 5.392 ( -1.143 1.143 5.687) 5.912 5.463 ( -0.452 0.452 5.888) 5.923 5.500 ( 1.276 -1.276 -2.815) 3.344 5.551 ( 0.694 -0.694 -5.343) 5.432 5.556 ( -0.282 0.282 5.211) 5.226 5.645 ( 1.000 -1.000 -4.730) 4.937 7.061 ( 3.296 -3.296 40.991) 41.255 7.583 ( -1.160 1.160 18.128) 18.202 7.637 ( 1.316 -1.316 15.685) 15.796 8.068 ( -2.762 2.762 -22.087) 22.430 8.399 ( -6.290 6.290 -16.820) 19.027 8.867 ( 3.247 -3.247 -7.190) 8.531 9.043 ( 6.747 -6.747 -15.470) 18.176 9.647 ( -4.552 4.552 7.225) 9.677 13.383 ( -0.939 0.939 4.893) 5.070 13.504 ( 1.252 -1.252 -4.128) 4.492 13.772 ( 6.914 -6.914 1.387) 9.876 14.422 ( -6.548 6.548 5.038) 10.541 14.698 ( 0.715 -0.715 -2.734) 2.915 15.317 ( -4.291 4.291 -4.896) 7.798 15.539 ( 3.417 -3.417 1.258) 4.993 15.862 ( 0.232 -0.232 -11.936) 11.940 ======================= Grid point 46 (27/72) ======================= q-point: ( 0.53 -0.07 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -0.671 11.902 2.422) 12.165 1.667 ( -5.210 1.397 2.121) 5.796 1.872 ( -0.336 5.782 0.410) 5.806 1.935 ( -3.442 -0.990 0.334) 3.597 2.043 ( -1.239 -0.919 0.343) 1.580 2.132 ( 0.731 1.216 0.941) 1.702 2.446 ( 2.228 -2.642 -0.774) 3.542 2.665 ( 0.080 -6.792 4.177) 7.974 3.038 ( 4.720 -8.788 0.292) 9.980 3.161 ( -0.203 -3.349 0.472) 3.389 3.849 ( -2.966 6.432 2.304) 7.448 3.901 ( -2.601 2.603 2.193) 4.283 4.586 ( 0.882 0.261 -1.247) 1.549 4.626 ( 0.568 -0.204 -1.709) 1.813 5.383 ( 0.455 0.946 5.611) 5.709 5.439 ( 0.166 -0.300 1.907) 1.937 5.485 ( -1.143 -0.843 2.061) 2.503 5.589 ( 1.196 -0.796 -6.249) 6.412 5.608 ( 0.809 1.092 -0.658) 1.510 5.675 ( 0.197 -0.851 -5.575) 5.643 7.313 ( 7.516 1.748 35.763) 36.586 7.524 ( -1.475 -4.330 23.658) 24.096 7.682 ( 0.444 2.202 14.029) 14.207 7.876 ( -3.972 1.380 -29.251) 29.551 8.285 ( -0.129 -4.587 -10.545) 11.500 8.877 ( -0.403 6.590 -4.352) 7.908 9.090 ( -8.945 1.005 -3.992) 9.847 9.713 ( 10.056 -5.939 -13.581) 17.912 13.363 ( 2.337 3.898 2.415) 5.147 13.565 ( -4.357 -3.763 -1.823) 6.039 13.913 ( -2.073 6.795 -2.250) 7.452 14.330 ( 7.276 -5.256 -2.690) 9.370 14.693 ( -1.838 1.072 0.726) 2.249 15.200 ( -0.369 -5.250 1.298) 5.420 15.594 ( 1.120 5.445 5.923) 8.123 15.784 ( -6.181 0.215 -4.667) 7.748 ======================= Grid point 48 (28/72) ======================= q-point: (-0.28 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.000 -0.651 -9.106) 9.130 1.347 ( -0.000 -11.124 -8.973) 14.292 1.825 ( 0.000 0.283 0.527) 0.598 1.905 ( 0.000 1.358 -2.340) 2.706 1.997 ( -0.000 -2.443 -2.498) 3.494 2.035 ( -0.000 -2.638 -3.372) 4.281 2.521 ( 0.000 1.093 1.151) 1.588 2.633 ( -0.000 -2.168 -5.829) 6.219 3.109 ( 0.000 4.151 -3.290) 5.297 3.213 ( 0.000 2.738 -6.794) 7.325 3.609 ( -0.000 -3.549 -4.327) 5.596 3.683 ( -0.000 -7.340 -5.076) 8.925 4.685 ( 0.000 2.029 3.974) 4.462 4.696 ( 0.000 1.198 3.818) 4.002 5.251 ( -0.000 0.126 -5.948) 5.950 5.424 ( 0.000 0.975 -0.789) 1.254 5.531 ( 0.000 1.033 0.472) 1.136 5.559 ( -0.000 -0.891 -0.514) 1.029 5.775 ( 0.000 0.538 8.038) 8.056 5.798 ( 0.000 2.785 0.172) 2.790 6.835 ( 0.000 8.611 -28.851) 30.108 7.108 ( -0.000 -0.226 -27.956) 27.957 7.130 ( -0.000 -0.907 -27.823) 27.838 7.801 ( -0.000 -7.376 -22.059) 23.260 8.592 ( 0.000 -1.167 29.439) 29.462 9.155 ( 0.000 0.206 19.689) 19.690 9.192 ( 0.000 -3.129 18.938) 19.195 10.331 ( 0.000 10.495 15.735) 18.914 13.383 ( 0.000 4.690 -0.421) 4.709 13.502 ( -0.000 -5.100 -0.023) 5.100 13.896 ( 0.000 -0.398 6.774) 6.786 14.563 ( -0.000 -4.612 -2.736) 5.362 14.719 ( 0.000 14.199 4.426) 14.873 15.237 ( -0.000 -0.887 -3.168) 3.290 15.362 ( -0.000 -1.700 -6.661) 6.875 15.559 ( -0.000 -17.022 1.158) 17.061 ======================= Grid point 50 (29/72) ======================= q-point: (-0.28 -0.08 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 3.952 11.355 -5.094) 13.058 1.612 ( 8.369 3.274 -3.413) 9.613 1.863 ( -0.121 5.122 -0.503) 5.148 1.923 ( 3.389 -0.387 -0.883) 3.524 2.022 ( 3.013 -1.374 -1.766) 3.753 2.103 ( -1.640 1.449 -2.086) 3.023 2.465 ( -2.586 -2.388 1.152) 3.704 2.551 ( 1.441 -11.207 -7.014) 13.299 3.035 ( -1.171 -1.838 -0.240) 2.192 3.151 ( 1.257 -3.271 -0.537) 3.545 3.791 ( 4.633 6.432 -3.409) 8.629 3.845 ( 5.081 2.387 -3.377) 6.551 4.615 ( -1.590 -0.590 1.724) 2.418 4.668 ( -3.227 0.101 2.479) 4.070 5.249 ( -0.166 0.197 -6.851) 6.856 5.403 ( -0.734 -0.242 -0.990) 1.256 5.492 ( -0.621 -1.203 1.262) 1.851 5.564 ( -1.450 0.443 -5.079) 5.301 5.694 ( -1.800 -2.182 0.036) 2.829 5.786 ( -1.240 1.436 5.165) 5.502 6.642 ( -8.488 0.499 -27.880) 29.148 6.975 ( 1.550 -6.521 -28.645) 29.419 7.251 ( -0.746 4.369 -26.542) 26.910 7.979 ( 6.246 0.711 -16.999) 18.124 8.636 ( 2.249 0.275 25.193) 25.295 9.132 ( -0.397 -1.100 19.816) 19.850 9.333 ( 4.933 4.583 15.976) 17.337 9.988 ( -11.869 -6.457 13.034) 18.774 13.286 ( -3.144 -0.614 -4.678) 5.669 13.619 ( 5.046 1.171 2.974) 5.974 13.982 ( -0.408 7.098 4.683) 8.514 14.396 ( -9.508 -4.692 4.205) 11.406 14.682 ( 3.429 0.952 -0.428) 3.584 15.187 ( 3.835 -4.658 -0.083) 6.034 15.451 ( 1.150 1.172 -7.131) 7.317 15.937 ( 9.147 4.616 9.382) 13.892 ======================= Grid point 51 (30/72) ======================= q-point: (-0.28 -0.08 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( -4.440 4.440 -3.332) 7.108 1.827 ( -5.605 5.605 0.551) 7.946 1.832 ( 2.164 -2.164 -1.870) 3.587 1.988 ( -2.934 2.934 -0.592) 4.191 2.034 ( -2.261 2.261 -3.713) 4.900 2.115 ( 2.051 -2.051 -1.183) 3.132 2.374 ( 2.171 -2.171 1.255) 3.318 2.391 ( 11.633 -11.633 -8.627) 18.577 2.962 ( 4.900 -4.900 7.590) 10.277 3.144 ( 0.483 -0.483 -0.342) 0.764 3.897 ( 0.026 -0.026 -3.533) 3.533 4.000 ( -0.966 0.966 -0.130) 1.373 4.597 ( -1.802 1.802 0.072) 2.549 4.600 ( -0.459 0.459 1.200) 1.365 5.251 ( -0.083 0.083 -7.876) 7.877 5.388 ( -0.766 0.766 -1.454) 1.813 5.473 ( 1.159 -1.159 0.845) 1.844 5.545 ( -1.711 1.711 -7.496) 7.877 5.652 ( 0.642 -0.642 0.721) 1.160 5.788 ( -1.423 1.423 4.960) 5.353 6.546 ( -4.518 4.518 -28.798) 29.499 6.924 ( 3.928 -3.928 -28.857) 29.387 7.284 ( -2.203 2.203 -26.319) 26.502 8.056 ( 2.419 -2.419 -14.282) 14.686 8.670 ( 1.335 -1.335 23.243) 23.320 9.111 ( 0.380 -0.380 19.250) 19.257 9.532 ( -2.458 2.458 11.849) 12.348 9.687 ( 0.329 -0.329 15.346) 15.353 13.243 ( 0.012 -0.012 -7.699) 7.699 13.726 ( -2.736 2.736 7.709) 8.626 14.062 ( -2.341 2.341 1.628) 3.689 14.212 ( -0.709 0.709 4.208) 4.325 14.723 ( 0.716 -0.716 -0.009) 1.013 15.196 ( 3.665 -3.665 2.916) 5.948 15.467 ( 1.920 -1.920 -7.286) 7.776 16.083 ( 0.353 -0.353 11.561) 11.572 ======================= Grid point 54 (31/72) ======================= q-point: (-0.09 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( -0.000 0.000 -16.278) 16.278 0.654 ( -0.000 0.000 -16.278) 16.278 1.393 ( -0.000 0.000 -25.636) 25.636 1.837 ( -0.000 0.000 -5.122) 5.122 1.837 ( -0.000 0.000 -5.122) 5.122 1.848 ( 0.000 -0.000 0.624) 0.624 2.324 ( -0.000 0.000 -6.433) 6.433 2.587 ( 0.000 -0.000 1.310) 1.310 2.903 ( -0.000 0.000 -7.633) 7.633 3.098 ( -0.000 0.000 -0.692) 0.692 3.411 ( -0.000 0.000 -3.006) 3.006 3.411 ( -0.000 0.000 -3.006) 3.006 4.859 ( 0.000 -0.000 2.996) 2.996 4.859 ( 0.000 -0.000 2.996) 2.996 5.078 ( -0.000 0.000 -2.949) 2.949 5.252 ( -0.000 0.000 -21.417) 21.417 5.364 ( -0.000 0.000 -11.139) 11.139 5.364 ( -0.000 0.000 -11.139) 11.139 5.510 ( 0.000 -0.000 4.765) 4.765 6.048 ( 0.000 -0.000 4.986) 4.986 6.252 ( -0.000 0.000 -10.479) 10.479 6.252 ( -0.000 0.000 -10.479) 10.479 6.572 ( 0.000 -0.000 3.584) 3.584 6.694 ( -0.000 0.000 -24.596) 24.596 9.551 ( 0.000 -0.000 16.951) 16.951 9.781 ( 0.000 -0.000 10.981) 10.981 9.781 ( 0.000 -0.000 10.981) 10.981 11.012 ( 0.000 -0.000 9.943) 9.943 13.462 ( 0.000 -0.000 0.441) 0.441 13.462 ( 0.000 -0.000 0.441) 0.441 14.149 ( 0.000 -0.000 5.069) 5.069 14.374 ( -0.000 0.000 -2.498) 2.498 15.055 ( -0.000 0.000 -5.727) 5.727 15.106 ( -0.000 0.000 -2.150) 2.150 15.106 ( -0.000 0.000 -2.150) 2.150 15.274 ( 0.000 -0.000 5.705) 5.705 ======================= Grid point 55 (32/72) ======================= q-point: (-0.09 -0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 8.753 8.753 -12.695) 17.731 1.119 ( 13.024 13.024 -9.384) 20.671 1.594 ( 8.304 8.304 -15.763) 19.656 1.811 ( -0.628 -0.628 -4.632) 4.716 1.859 ( 2.104 2.104 -2.134) 3.661 1.938 ( 3.189 3.189 -1.996) 4.931 2.298 ( -5.417 -5.417 -6.658) 10.150 2.560 ( -1.245 -1.245 1.215) 2.140 2.930 ( 4.529 4.529 -4.392) 7.766 3.068 ( -0.418 -0.418 -1.095) 1.245 3.540 ( 5.774 5.774 -2.528) 8.548 3.552 ( 4.578 4.578 -3.545) 7.381 4.754 ( -3.615 -3.615 1.989) 5.486 4.852 ( -3.813 -3.813 -1.535) 5.606 4.969 ( -5.103 -5.103 -19.816) 21.089 5.066 ( -0.801 -0.801 -3.039) 3.244 5.179 ( -6.961 -6.961 -16.773) 19.449 5.491 ( 2.990 2.990 -6.466) 7.726 5.506 ( -0.492 -0.492 5.361) 5.406 6.040 ( 0.048 0.048 5.174) 5.174 6.238 ( 0.003 0.003 -7.003) 7.003 6.376 ( 0.616 0.616 -9.634) 9.673 6.528 ( -1.765 -1.765 4.395) 5.054 6.865 ( 5.837 5.837 -24.765) 26.105 9.471 ( -2.630 -2.630 14.404) 14.876 9.801 ( 0.498 0.498 9.162) 9.189 9.847 ( 2.049 2.049 13.525) 13.832 10.509 ( -11.867 -11.867 -1.841) 16.883 13.250 ( -7.176 -7.176 -2.317) 10.409 13.602 ( 4.854 4.854 2.011) 7.154 14.218 ( 3.896 3.896 6.471) 8.499 14.539 ( 4.971 4.971 -1.199) 7.132 14.874 ( -6.594 -6.594 9.734) 13.480 15.078 ( 1.394 1.394 -1.120) 2.267 15.158 ( 1.966 1.966 -4.744) 5.499 16.048 ( 16.894 16.894 12.303) 26.873 ======================= Grid point 56 (33/72) ======================= q-point: (-0.09 -0.09 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 11.595 11.595 -8.257) 18.359 1.538 ( 6.967 6.967 -12.011) 15.535 1.753 ( -2.447 -2.447 -11.086) 11.614 1.884 ( -10.276 -10.276 -7.739) 16.465 1.910 ( 5.016 5.016 -0.403) 7.105 2.006 ( 1.852 1.852 -0.042) 2.619 2.041 ( 0.645 0.645 -0.616) 1.101 2.480 ( -2.034 -2.034 2.165) 3.600 3.098 ( 1.101 1.101 -0.943) 1.821 3.142 ( 2.904 2.904 3.337) 5.291 3.703 ( 1.982 1.982 -3.689) 4.633 3.882 ( 8.096 8.096 -1.091) 11.501 4.645 ( -1.612 -1.612 -13.774) 13.962 4.663 ( -0.278 -0.278 -0.250) 0.466 4.808 ( -5.457 -5.457 -12.250) 14.478 4.917 ( -3.672 -3.672 -21.577) 22.193 5.013 ( -1.525 -1.525 -4.527) 5.015 5.475 ( -0.633 -0.633 5.297) 5.372 5.539 ( -0.408 -0.408 -0.539) 0.789 6.044 ( 0.079 0.079 5.832) 5.833 6.245 ( 0.103 0.103 -4.704) 4.706 6.317 ( -1.271 -1.271 -18.178) 18.267 6.460 ( -1.109 -1.109 6.218) 6.413 7.062 ( 2.637 2.637 -24.909) 25.187 9.383 ( -1.166 -1.166 12.487) 12.595 9.797 ( -0.463 -0.463 2.140) 2.238 9.910 ( 0.773 0.773 15.468) 15.506 10.236 ( -2.179 -2.179 7.730) 8.322 13.011 ( -3.140 -3.140 -4.718) 6.480 13.889 ( 8.426 8.426 3.027) 12.295 14.245 ( -5.499 -5.499 3.800) 8.655 14.658 ( -1.297 -1.297 12.057) 12.196 14.675 ( 1.371 1.371 -0.561) 2.018 15.144 ( 1.043 1.043 -3.971) 4.236 15.243 ( 1.507 1.507 0.787) 2.272 16.454 ( 3.768 3.768 9.392) 10.798 ======================= Grid point 59 (34/72) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 16.903 0.000) 16.903 0.475 ( 0.000 22.335 0.000) 22.335 0.885 ( 0.000 39.900 0.000) 39.900 1.710 ( 0.000 2.016 0.000) 2.016 1.710 ( 0.000 2.016 0.000) 2.016 1.888 ( 0.000 2.383 0.000) 2.383 2.238 ( 0.000 5.063 0.000) 5.063 2.601 ( -0.000 -1.425 -0.000) 1.425 2.732 ( -0.000 -2.255 -0.000) 2.255 3.074 ( 0.000 0.393 0.000) 0.393 3.404 ( 0.000 5.018 0.000) 5.018 3.454 ( 0.000 6.167 0.000) 6.167 4.457 ( -0.000 -18.379 -0.000) 18.379 4.886 ( -0.000 -3.854 -0.000) 3.854 4.972 ( -0.000 -4.000 -0.000) 4.000 5.020 ( -0.000 -0.557 -0.000) 0.557 5.032 ( -0.000 -0.353 -0.000) 0.353 5.048 ( 0.000 0.319 0.000) 0.319 5.780 ( 0.000 1.308 0.000) 1.308 6.059 ( -0.000 -3.412 -0.000) 3.412 6.141 ( 0.000 9.938 0.000) 9.938 6.181 ( 0.000 1.089 0.000) 1.089 6.527 ( -0.000 -5.656 -0.000) 5.656 6.663 ( -0.000 -0.787 -0.000) 0.787 9.779 ( -0.000 -7.292 -0.000) 7.292 9.996 ( -0.000 -0.087 -0.000) 0.087 10.018 ( 0.000 0.486 0.000) 0.486 10.272 ( 0.000 5.858 0.000) 5.858 13.349 ( -0.000 -9.225 -0.000) 9.225 13.570 ( 0.000 0.839 0.000) 0.839 14.215 ( -0.000 -3.631 -0.000) 3.631 14.460 ( 0.000 10.528 0.000) 10.528 14.990 ( 0.000 2.530 0.000) 2.530 15.127 ( 0.000 6.037 0.000) 6.037 15.296 ( -0.000 -6.290 -0.000) 6.290 16.565 ( 0.000 3.772 0.000) 3.772 ======================= Grid point 60 (35/72) ======================= q-point: ( 0.10 -0.10 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 4.476 15.256 0.000) 15.900 0.956 ( 2.578 22.221 0.000) 22.370 1.627 ( -6.094 -0.164 0.000) 6.096 1.733 ( 7.410 17.580 0.000) 19.078 1.910 ( 6.023 4.968 -0.000) 7.808 1.982 ( 2.768 2.862 0.000) 3.982 2.074 ( -18.467 0.373 0.000) 18.471 2.548 ( -0.702 -2.233 -0.000) 2.340 2.956 ( 12.673 5.222 -0.000) 13.707 3.120 ( 0.070 6.780 0.000) 6.780 3.588 ( 1.832 5.821 0.000) 6.103 3.677 ( 6.791 10.378 0.000) 12.402 4.029 ( 4.940 -22.978 -0.000) 23.503 4.661 ( -18.521 1.878 0.000) 18.616 4.750 ( -1.856 -3.133 -0.000) 3.642 4.882 ( -0.636 -7.605 -0.000) 7.631 4.973 ( -1.410 -2.391 -0.000) 2.775 5.310 ( 9.948 -0.615 -0.000) 9.967 5.736 ( -3.224 -0.484 0.000) 3.260 6.062 ( 5.069 -5.806 -0.000) 7.708 6.147 ( -3.198 -4.175 -0.000) 5.259 6.275 ( -5.839 -1.994 0.000) 6.170 6.387 ( 1.105 8.787 0.000) 8.856 6.635 ( -0.429 -1.064 -0.000) 1.147 9.629 ( 0.620 -6.239 -0.000) 6.270 9.866 ( -5.882 0.554 0.000) 5.908 10.140 ( 5.568 -0.919 -0.000) 5.643 10.396 ( -0.684 5.262 0.000) 5.307 13.038 ( -7.305 -6.060 0.000) 9.491 13.734 ( 9.638 3.647 -0.000) 10.305 14.269 ( 10.467 -9.102 -0.000) 13.871 14.650 ( -1.025 5.692 0.000) 5.783 14.893 ( 1.586 -13.578 -0.000) 13.671 15.227 ( -6.146 12.397 0.000) 13.836 15.284 ( -4.641 10.261 0.000) 11.262 16.650 ( 0.685 2.540 0.000) 2.630 ======================= Grid point 61 (36/72) ======================= q-point: ( 0.10 -0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -5.670 5.670 0.000) 8.019 1.432 ( -4.738 4.738 0.000) 6.700 1.507 ( -2.567 2.567 0.000) 3.630 1.606 ( -9.047 9.047 0.000) 12.794 2.034 ( 0.423 -0.423 -0.000) 0.598 2.035 ( -5.648 5.648 0.000) 7.987 2.057 ( 0.047 -0.047 -0.000) 0.066 2.510 ( 0.826 -0.826 -0.000) 1.168 3.106 ( -1.370 1.370 0.000) 1.938 3.314 ( -2.468 2.468 0.000) 3.491 3.671 ( -2.263 2.263 0.000) 3.201 3.810 ( 16.706 -16.706 -0.000) 23.625 4.032 ( -0.148 0.148 0.000) 0.209 4.465 ( -11.929 11.929 0.000) 16.871 4.658 ( 3.215 -3.215 -0.000) 4.546 4.723 ( 0.482 -0.482 -0.000) 0.682 4.902 ( -0.032 0.032 0.000) 0.046 5.412 ( 4.809 -4.809 -0.000) 6.800 5.678 ( 0.245 -0.245 -0.000) 0.347 5.951 ( 0.292 -0.292 -0.000) 0.413 6.094 ( 4.296 -4.296 -0.000) 6.076 6.237 ( -0.859 0.859 0.000) 1.215 6.499 ( -3.449 3.449 0.000) 4.878 6.616 ( 0.295 -0.295 -0.000) 0.417 9.565 ( 3.339 -3.339 -0.000) 4.722 9.806 ( -3.161 3.161 0.000) 4.471 10.191 ( 3.241 -3.241 -0.000) 4.584 10.447 ( -2.960 2.960 0.000) 4.186 12.887 ( -1.131 1.131 0.000) 1.599 14.059 ( 5.249 -5.249 -0.000) 7.424 14.108 ( 5.751 -5.751 -0.000) 8.133 14.710 ( 11.919 -11.919 -0.000) 16.856 14.735 ( -3.965 3.965 0.000) 5.608 15.302 ( -13.155 13.155 0.000) 18.604 15.372 ( -5.612 5.612 0.000) 7.936 16.685 ( -0.229 0.229 0.000) 0.323 ======================= Grid point 65 (37/72) ======================= q-point: ( 0.29 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 0.000 15.414 5.106) 16.238 1.280 ( 0.000 13.212 11.697) 17.646 1.798 ( 0.000 0.576 0.665) 0.879 1.836 ( 0.000 14.419 7.889) 16.436 1.858 ( 0.000 1.197 3.741) 3.927 1.987 ( 0.000 4.038 1.996) 4.504 2.504 ( 0.000 4.336 3.206) 5.393 2.544 ( 0.000 0.515 0.693) 0.863 2.814 ( 0.000 3.437 5.440) 6.435 3.147 ( 0.000 3.543 0.998) 3.681 3.600 ( 0.000 7.836 2.136) 8.122 3.679 ( 0.000 8.244 3.174) 8.834 4.531 ( -0.000 -20.067 21.959) 29.747 4.729 ( -0.000 -5.201 -2.164) 5.633 4.849 ( -0.000 -4.323 4.560) 6.284 5.050 ( -0.000 -1.565 3.291) 3.644 5.342 ( 0.000 -0.899 10.372) 10.411 5.380 ( 0.000 -0.942 11.816) 11.854 5.545 ( -0.000 -0.075 -5.586) 5.587 5.981 ( -0.000 -2.392 -2.611) 3.541 6.243 ( 0.000 -1.200 9.723) 9.797 6.353 ( -0.000 -2.397 5.819) 6.293 6.493 ( -0.000 -2.698 -4.970) 5.655 7.021 ( 0.000 10.083 24.550) 26.540 9.425 ( -0.000 -3.707 -12.366) 12.909 9.776 ( -0.000 -0.216 -11.055) 11.057 9.885 ( -0.000 0.448 -10.321) 10.331 10.365 ( -0.000 -8.062 -2.203) 8.357 13.197 ( -0.000 -6.883 2.127) 7.204 13.616 ( 0.000 4.309 0.475) 4.335 14.037 ( -0.000 -5.407 -3.430) 6.403 14.674 ( 0.000 7.782 -0.277) 7.787 14.675 ( -0.000 -12.964 -7.516) 14.985 15.292 ( 0.000 9.715 0.232) 9.718 15.298 ( 0.000 9.305 -0.834) 9.342 16.275 ( 0.000 14.656 -12.065) 18.984 ======================= Grid point 66 (38/72) ======================= q-point: ( 0.29 -0.11 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 2.881 12.272 2.798) 12.912 1.618 ( 5.733 10.922 7.115) 14.240 1.730 ( -6.183 -0.616 5.726) 8.450 1.918 ( -4.495 -2.793 2.067) 5.681 1.950 ( 2.850 0.491 -0.808) 3.003 2.073 ( 1.026 2.563 1.627) 3.205 2.429 ( -17.703 13.373 6.077) 23.003 2.468 ( -0.826 -1.767 -1.004) 2.194 3.116 ( 2.278 5.877 0.379) 6.314 3.239 ( -1.011 6.125 -1.501) 6.386 3.774 ( -0.762 5.442 2.441) 6.013 3.894 ( 4.724 5.632 1.397) 7.482 4.239 ( 9.994 -12.106 28.607) 32.631 4.607 ( 0.236 -7.124 -1.341) 7.253 4.736 ( -1.445 -3.889 3.661) 5.533 5.007 ( -0.753 -1.087 4.362) 4.558 5.189 ( -7.742 3.409 17.532) 19.466 5.444 ( 3.395 -2.401 2.472) 4.837 5.481 ( -0.845 -3.522 -3.274) 4.882 5.955 ( 2.153 -2.749 -3.435) 4.898 6.226 ( 1.966 -1.920 13.508) 13.784 6.270 ( 0.020 -3.189 8.167) 8.768 6.438 ( -0.035 -1.913 -6.657) 6.927 7.189 ( -2.183 6.670 24.885) 25.856 9.354 ( 0.114 -2.181 -9.709) 9.952 9.781 ( 0.596 -0.485 -6.800) 6.844 9.860 ( 1.234 -2.549 -11.605) 11.945 10.277 ( -1.987 0.896 -10.611) 10.833 13.040 ( -3.407 -1.550 4.290) 5.694 13.794 ( 8.282 2.449 -1.395) 8.749 14.003 ( 6.588 -9.305 -1.707) 11.528 14.404 ( 1.364 -10.460 -5.606) 11.945 14.783 ( -1.711 3.749 -1.099) 4.265 15.432 ( -5.626 9.935 -3.040) 11.815 15.471 ( -5.888 10.340 -1.562) 12.001 16.484 ( 1.223 3.188 -9.056) 9.679 ======================= Grid point 70 (39/72) ======================= q-point: ( 0.48 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 7.157 -0.552) 7.178 1.689 ( 0.000 2.321 1.279) 2.650 1.803 ( 0.000 1.241 -0.621) 1.388 1.962 ( -0.000 -4.876 0.215) 4.881 2.023 ( 0.000 3.430 1.266) 3.656 2.123 ( 0.000 -0.169 0.934) 0.949 2.465 ( -0.000 -0.420 -0.089) 0.429 2.767 ( 0.000 4.032 0.918) 4.135 3.118 ( 0.000 5.498 0.694) 5.541 3.291 ( 0.000 6.784 1.042) 6.863 3.796 ( 0.000 3.368 0.010) 3.368 3.893 ( 0.000 1.921 0.448) 1.973 4.554 ( -0.000 -3.431 -0.580) 3.480 4.595 ( -0.000 -3.495 0.853) 3.598 5.244 ( 0.000 0.231 7.141) 7.145 5.392 ( -0.000 -0.768 1.935) 2.082 5.481 ( -0.000 -0.977 0.603) 1.148 5.516 ( 0.000 -2.153 7.745) 8.039 5.694 ( -0.000 -1.088 3.838) 3.989 5.716 ( -0.000 -2.108 -7.064) 7.372 6.439 ( -0.000 -8.504 25.237) 26.632 7.119 ( 0.000 0.192 28.514) 28.515 7.133 ( 0.000 -0.248 28.065) 28.066 8.120 ( 0.000 5.729 12.647) 13.884 8.716 ( -0.000 4.963 -21.494) 22.060 9.140 ( -0.000 -0.381 -19.746) 19.750 9.346 ( -0.000 0.427 -13.344) 13.351 9.814 ( -0.000 -8.554 -13.154) 15.691 13.249 ( 0.000 0.203 3.676) 3.682 13.690 ( -0.000 -1.555 -1.332) 2.047 13.785 ( -0.000 -5.742 -2.057) 6.099 14.319 ( -0.000 -0.825 0.582) 1.009 14.736 ( 0.000 1.743 -1.755) 2.473 15.389 ( 0.000 5.821 -3.139) 6.614 15.465 ( 0.000 3.188 0.521) 3.230 16.054 ( 0.000 4.405 -10.511) 11.397 ======================= Grid point 71 (40/72) ======================= q-point: ( 0.48 -0.12 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -0.923 0.923 -1.394) 1.909 1.673 ( 1.768 -1.768 -2.991) 3.899 1.864 ( 0.815 -0.815 -0.613) 1.306 1.905 ( 0.356 -0.356 1.153) 1.258 2.005 ( -1.048 1.048 0.768) 1.669 2.134 ( 1.307 -1.307 0.349) 1.881 2.457 ( -0.985 0.985 0.638) 1.532 2.789 ( -5.630 5.630 0.177) 7.965 3.181 ( -1.048 1.048 -0.520) 1.571 3.348 ( -11.288 11.288 -2.087) 16.100 3.876 ( 1.109 -1.109 -1.216) 1.985 3.930 ( 2.125 -2.125 -1.451) 3.338 4.507 ( 1.663 -1.663 2.130) 3.173 4.543 ( 2.216 -2.216 1.130) 3.331 5.251 ( -0.267 0.267 7.702) 7.712 5.379 ( -0.425 0.425 2.882) 2.944 5.470 ( 1.069 -1.069 6.830) 6.995 5.492 ( 0.504 -0.504 1.769) 1.907 5.669 ( 0.027 -0.027 -0.455) 0.457 5.702 ( 1.965 -1.965 -0.643) 2.852 6.335 ( 4.473 -4.473 25.308) 26.086 7.075 ( -2.390 2.390 29.073) 29.269 7.173 ( 2.230 -2.230 28.070) 28.247 8.185 ( -2.724 2.724 10.863) 11.525 8.789 ( -4.159 4.159 -19.576) 20.440 9.128 ( -0.228 0.228 -18.627) 18.630 9.343 ( 5.909 -5.909 -14.163) 16.444 9.713 ( -0.770 0.770 -12.424) 12.472 13.272 ( -1.714 1.714 6.231) 6.686 13.592 ( 2.503 -2.503 -4.787) 5.954 13.776 ( 8.095 -8.095 -1.477) 11.543 14.326 ( -3.929 3.929 4.473) 7.133 14.752 ( -0.418 0.418 -2.719) 2.783 15.418 ( -5.298 5.298 -5.340) 9.201 15.541 ( -0.844 0.844 -1.370) 1.817 16.098 ( -0.099 0.099 -11.910) 11.911 ======================= Grid point 76 (41/72) ======================= q-point: (-0.33 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 0.000 2.573 -6.524) 7.013 1.500 ( -0.000 -8.047 -6.591) 10.402 1.816 ( 0.000 0.076 0.267) 0.278 1.930 ( 0.000 2.141 -0.430) 2.184 2.040 ( -0.000 -2.706 -1.866) 3.287 2.071 ( -0.000 -1.910 -0.587) 1.998 2.501 ( 0.000 0.946 0.938) 1.332 2.735 ( -0.000 -0.184 -4.575) 4.579 3.150 ( 0.000 1.680 -1.499) 2.251 3.353 ( 0.000 7.549 -6.677) 10.078 3.695 ( -0.000 -2.545 -4.304) 5.000 3.777 ( -0.000 -5.966 -4.373) 7.397 4.608 ( 0.000 1.054 3.786) 3.930 4.624 ( 0.000 -0.305 3.370) 3.384 5.376 ( -0.000 0.062 -6.550) 6.551 5.464 ( 0.000 1.631 -2.451) 2.944 5.508 ( 0.000 0.726 1.611) 1.768 5.559 ( -0.000 -1.929 -0.564) 2.010 5.612 ( 0.000 -0.052 8.149) 8.150 5.700 ( 0.000 0.452 7.356) 7.370 7.469 ( -0.000 7.639 -30.649) 31.586 7.592 ( -0.000 -0.229 -17.546) 17.547 7.635 ( -0.000 -0.419 -21.302) 21.306 7.796 ( 0.000 -1.922 31.953) 32.011 8.303 ( -0.000 -1.780 -8.015) 8.210 8.792 ( 0.000 0.172 14.149) 14.150 8.886 ( -0.000 -7.918 7.717) 11.057 9.994 ( 0.000 7.948 17.692) 19.395 13.389 ( 0.000 4.199 -0.071) 4.200 13.511 ( -0.000 -5.424 -0.963) 5.509 13.763 ( -0.000 -2.966 6.460) 7.109 14.622 ( 0.000 11.756 5.612) 13.027 14.622 ( -0.000 -2.537 -3.262) 4.133 15.309 ( -0.000 0.898 -4.125) 4.221 15.431 ( -0.000 -5.569 -1.117) 5.680 15.646 ( -0.000 -5.053 -9.259) 10.549 ======================= Grid point 79 (42/72) ======================= q-point: (-0.33 -0.13 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -5.501 5.501 -1.850) 7.997 1.797 ( -5.296 5.296 2.405) 7.866 1.861 ( 1.529 -1.529 -1.179) 2.462 2.004 ( -3.420 3.420 -0.832) 4.907 2.069 ( -2.963 2.963 -0.091) 4.191 2.134 ( 1.583 -1.583 -0.725) 2.354 2.362 ( 3.263 -3.263 0.040) 4.614 2.551 ( 6.564 -6.564 -6.272) 11.203 2.811 ( 7.838 -7.838 6.634) 12.918 3.148 ( 0.204 -0.204 -0.012) 0.288 3.951 ( -1.602 1.602 -1.803) 2.896 3.991 ( -1.397 1.397 1.221) 2.323 4.584 ( -0.028 0.028 0.396) 0.398 4.602 ( -0.848 0.848 -0.568) 1.327 5.388 ( -0.962 0.962 -4.114) 4.333 5.442 ( 0.724 -0.724 -4.663) 4.774 5.503 ( 1.547 -1.547 -5.136) 5.583 5.545 ( -0.101 0.101 6.768) 6.769 5.601 ( -2.107 2.107 2.658) 3.993 5.667 ( 0.447 -0.447 4.678) 4.720 7.249 ( -4.680 4.680 -37.918) 38.492 7.496 ( 2.881 -2.881 -25.601) 25.923 7.700 ( -1.215 1.215 -13.166) 13.278 7.972 ( 1.352 -1.352 23.644) 23.722 8.191 ( 2.884 -2.884 23.045) 23.403 8.981 ( -1.577 1.577 -6.093) 6.488 9.256 ( -2.718 2.718 15.759) 16.221 9.457 ( 3.106 -3.106 5.110) 6.738 13.399 ( -0.947 0.947 -8.073) 8.183 13.571 ( -1.306 1.306 8.056) 8.265 14.024 ( -3.430 3.430 1.465) 5.068 14.178 ( 3.376 -3.376 -0.163) 4.777 14.723 ( -0.336 0.336 0.100) 0.486 15.149 ( 2.609 -2.609 1.753) 4.085 15.630 ( -0.785 0.785 -9.235) 9.302 15.856 ( 0.261 -0.261 11.387) 11.393 ======================= Grid point 82 (43/72) ======================= q-point: (-0.14 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.000 0.000 -14.311) 14.311 0.957 ( -0.000 0.000 -14.311) 14.311 1.774 ( -0.000 0.000 -13.460) 13.460 1.833 ( 0.000 -0.000 0.851) 0.851 1.924 ( -0.000 0.000 -3.624) 3.624 1.924 ( -0.000 0.000 -3.624) 3.624 2.463 ( -0.000 0.000 -7.459) 7.459 2.559 ( 0.000 -0.000 1.424) 1.424 3.083 ( -0.000 0.000 -10.394) 10.394 3.116 ( -0.000 0.000 -1.109) 1.109 3.481 ( -0.000 0.000 -4.066) 4.066 3.481 ( -0.000 0.000 -4.066) 4.066 4.791 ( 0.000 -0.000 3.917) 3.917 4.791 ( 0.000 -0.000 3.917) 3.917 5.151 ( -0.000 0.000 -4.449) 4.449 5.445 ( 0.000 -0.000 1.826) 1.826 5.517 ( -0.000 0.000 -4.010) 4.010 5.517 ( -0.000 0.000 -4.010) 4.010 5.685 ( -0.000 0.000 -18.494) 18.494 5.930 ( 0.000 -0.000 6.912) 6.912 6.569 ( -0.000 0.000 -6.772) 6.772 6.586 ( -0.000 0.000 -23.179) 23.179 6.586 ( -0.000 0.000 -23.179) 23.179 7.202 ( -0.000 0.000 -26.549) 26.549 9.138 ( 0.000 -0.000 24.974) 24.974 9.514 ( 0.000 -0.000 16.131) 16.131 9.514 ( 0.000 -0.000 16.131) 16.131 10.772 ( 0.000 -0.000 14.350) 14.350 13.452 ( 0.000 -0.000 0.536) 0.536 13.452 ( 0.000 -0.000 0.536) 0.536 14.031 ( 0.000 -0.000 6.851) 6.851 14.433 ( -0.000 0.000 -3.463) 3.463 15.140 ( 0.000 -0.000 7.809) 7.809 15.158 ( -0.000 0.000 -3.178) 3.178 15.158 ( -0.000 0.000 -3.178) 3.178 15.193 ( -0.000 0.000 -8.322) 8.322 ======================= Grid point 84 (44/72) ======================= q-point: (-0.14 -0.14 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 9.468 9.468 -8.398) 15.805 1.680 ( 5.479 5.479 -4.015) 8.727 1.896 ( 2.478 2.478 -1.198) 3.704 1.953 ( 2.538 2.538 -4.486) 5.745 1.989 ( 1.894 1.894 -1.247) 2.954 2.072 ( -0.945 -0.945 -2.712) 3.024 2.088 ( -9.019 -9.019 -9.876) 16.132 2.436 ( -2.904 -2.904 2.214) 4.666 3.062 ( -0.018 -0.018 4.843) 4.843 3.117 ( 0.800 0.800 -0.943) 1.473 3.786 ( 1.957 1.957 -4.601) 5.370 3.912 ( 6.894 6.894 -1.820) 9.918 4.640 ( -0.258 -0.258 1.708) 1.746 4.678 ( -3.495 -3.495 1.581) 5.189 5.113 ( -0.642 -0.642 -6.245) 6.311 5.336 ( -0.999 -0.999 -28.441) 28.476 5.339 ( -1.795 -1.795 -17.391) 17.576 5.404 ( -0.539 -0.539 1.585) 1.758 5.521 ( -1.511 -1.511 1.300) 2.501 5.919 ( -0.114 -0.114 6.520) 6.522 6.360 ( -1.850 -1.850 0.610) 2.687 6.433 ( -0.576 -0.576 -16.011) 16.032 6.775 ( 0.225 0.225 -26.394) 26.396 7.568 ( 2.597 2.597 -25.631) 25.892 9.075 ( -0.437 -0.437 18.849) 18.859 9.544 ( 0.100 0.100 21.400) 21.400 9.690 ( 3.039 3.039 8.989) 9.964 10.055 ( -6.170 -6.170 10.710) 13.814 13.121 ( -2.426 -2.426 -6.414) 7.274 13.811 ( 6.950 6.950 4.910) 10.987 14.164 ( -2.898 -2.898 4.312) 5.949 14.435 ( -2.666 -2.666 10.026) 10.712 14.688 ( 1.149 1.149 -0.781) 1.803 15.175 ( 2.417 2.417 1.166) 3.612 15.294 ( -0.700 -0.700 -6.335) 6.412 16.254 ( 4.345 4.345 10.791) 12.418 ======================= Grid point 93 (45/72) ======================= q-point: ( 0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 0.000 14.340 18.506) 23.412 0.980 ( 0.000 19.930 3.085) 20.167 1.686 ( 0.000 23.233 5.264) 23.822 1.781 ( 0.000 2.561 0.846) 2.697 1.800 ( 0.000 3.540 2.779) 4.501 1.956 ( 0.000 3.037 1.123) 3.238 2.427 ( 0.000 8.372 3.380) 9.029 2.551 ( -0.000 -2.431 -0.492) 2.480 2.730 ( 0.000 3.073 2.905) 4.229 3.134 ( 0.000 4.130 0.416) 4.151 3.567 ( 0.000 8.579 1.150) 8.656 3.631 ( 0.000 8.583 1.681) 8.746 4.126 ( -0.000 -24.703 15.248) 29.030 4.766 ( -0.000 -5.456 -1.553) 5.673 4.850 ( -0.000 -4.677 -1.353) 4.868 5.003 ( -0.000 -2.075 1.529) 2.577 5.126 ( 0.000 -0.607 9.660) 9.679 5.145 ( 0.000 -0.816 9.851) 9.885 5.687 ( -0.000 -0.527 -7.824) 7.842 5.993 ( -0.000 -3.079 0.506) 3.120 6.171 ( -0.000 -1.544 0.025) 1.544 6.324 ( -0.000 -5.199 -1.428) 5.391 6.588 ( 0.000 3.285 6.355) 7.154 6.598 ( 0.000 4.506 7.307) 8.585 9.587 ( -0.000 -6.436 -4.332) 7.758 9.939 ( -0.000 -0.160 -5.551) 5.553 10.005 ( -0.000 -1.758 -2.168) 2.791 10.391 ( 0.000 1.947 -1.074) 2.224 13.163 ( -0.000 -7.993 1.247) 8.090 13.607 ( 0.000 2.908 0.388) 2.933 14.090 ( -0.000 -5.828 -1.901) 6.130 14.679 ( 0.000 8.626 -0.188) 8.628 14.808 ( -0.000 -14.217 -5.149) 15.121 15.311 ( 0.000 10.636 -1.792) 10.786 15.313 ( 0.000 11.050 -0.631) 11.068 16.516 ( 0.000 9.032 -11.319) 14.481 ======================= Grid point 94 (46/72) ======================= q-point: ( 0.25 -0.15 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.223 15.202 11.803) 19.247 1.436 ( 2.957 15.871 5.189) 16.958 1.661 ( -7.924 0.890 2.090) 8.244 1.873 ( -5.978 -2.799 2.065) 6.916 1.977 ( 3.813 1.378 -1.608) 4.361 2.042 ( 1.921 1.985 1.541) 3.164 2.326 ( -19.084 15.877 3.809) 25.115 2.487 ( 0.122 -2.416 -0.771) 2.539 3.108 ( 2.793 6.493 0.348) 7.076 3.271 ( 2.130 7.241 -1.886) 7.780 3.704 ( 9.045 -18.433 17.516) 26.989 3.735 ( -1.861 5.985 1.529) 6.452 3.919 ( 8.132 8.826 1.587) 12.106 4.633 ( -0.118 -7.941 -1.224) 8.035 4.720 ( -1.154 -4.149 -0.232) 4.313 4.872 ( -11.691 4.375 12.523) 17.682 4.944 ( -1.161 -1.708 2.331) 3.115 5.328 ( 8.234 -3.894 6.533) 11.209 5.605 ( -1.360 -3.433 -6.941) 7.862 5.977 ( 3.348 -2.567 1.363) 4.433 6.055 ( -2.603 -4.703 2.490) 5.924 6.217 ( 1.900 -3.381 0.141) 3.881 6.561 ( 0.122 -1.140 -4.919) 5.051 6.757 ( -2.211 6.726 17.813) 19.169 9.478 ( 1.468 -4.378 -3.327) 5.692 9.865 ( -3.541 0.786 -2.652) 4.494 10.041 ( 4.025 -2.291 -6.281) 7.804 10.442 ( -1.826 3.495 -5.886) 7.085 12.974 ( -3.951 -1.985 2.344) 5.004 13.804 ( 10.453 2.779 0.033) 10.816 14.036 ( 5.364 -10.296 -1.438) 11.698 14.502 ( 2.856 -12.800 -3.847) 13.667 14.801 ( -2.001 4.043 -0.664) 4.560 15.480 ( -5.870 11.118 -1.768) 12.697 15.509 ( -6.856 11.990 -1.899) 13.942 16.630 ( 0.488 1.611 -5.461) 5.714 ======================= Grid point 98 (47/72) ======================= q-point: ( 0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 10.832 0.156) 10.833 1.646 ( 0.000 6.327 3.289) 7.130 1.818 ( 0.000 1.795 -0.856) 1.989 1.939 ( -0.000 -2.178 2.214) 3.105 2.000 ( 0.000 1.370 1.082) 1.746 2.095 ( 0.000 1.100 1.919) 2.212 2.469 ( -0.000 -1.457 -0.337) 1.495 2.737 ( 0.000 6.369 2.122) 6.713 3.093 ( 0.000 9.328 1.874) 9.515 3.265 ( 0.000 7.269 1.349) 7.393 3.788 ( 0.000 5.931 0.643) 5.966 3.875 ( 0.000 4.416 1.352) 4.618 4.545 ( -0.000 -7.093 6.940) 9.924 4.574 ( -0.000 -5.353 -1.318) 5.513 5.075 ( 0.000 -5.748 30.363) 30.902 5.114 ( 0.000 -0.573 5.912) 5.940 5.396 ( -0.000 -1.985 -1.448) 2.457 5.449 ( -0.000 -1.326 3.341) 3.595 5.570 ( -0.000 -2.611 6.348) 6.864 5.845 ( -0.000 -2.418 -5.754) 6.241 6.286 ( -0.000 -4.702 -3.727) 6.000 6.575 ( 0.000 -0.524 25.103) 25.109 6.615 ( 0.000 -1.625 22.615) 22.674 7.714 ( 0.000 7.567 24.985) 26.105 9.104 ( -0.000 1.003 -16.628) 16.658 9.500 ( -0.000 -0.332 -16.318) 16.321 9.631 ( -0.000 -1.904 -13.737) 13.869 10.072 ( -0.000 -5.228 -12.656) 13.693 13.168 ( -0.000 -1.544 4.303) 4.571 13.707 ( 0.000 1.164 -0.235) 1.188 13.839 ( -0.000 -6.602 -3.291) 7.377 14.333 ( -0.000 -6.609 -2.242) 6.979 14.770 ( 0.000 3.179 -1.689) 3.599 15.455 ( 0.000 8.492 -3.494) 9.183 15.474 ( 0.000 7.353 -1.362) 7.478 16.265 ( 0.000 5.374 -10.768) 12.035 ======================= Grid point 99 (48/72) ======================= q-point: ( 0.44 -0.16 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -3.076 3.076 -0.986) 4.460 1.721 ( 0.467 -0.467 -1.918) 2.029 1.858 ( -0.918 0.918 1.408) 1.915 1.905 ( 1.429 -1.429 -1.222) 2.362 1.965 ( -2.516 2.516 3.486) 4.981 2.122 ( 0.915 -0.915 0.913) 1.584 2.447 ( -0.351 0.351 0.389) 0.631 2.768 ( -8.869 8.869 1.840) 12.676 3.189 ( -1.450 1.450 -0.321) 2.076 3.374 ( -8.761 8.761 -0.451) 12.398 3.884 ( -1.245 1.245 0.238) 1.777 3.950 ( 1.290 -1.290 -0.456) 1.880 4.477 ( 2.503 -2.503 0.951) 3.666 4.492 ( 3.742 -3.742 6.573) 8.439 5.017 ( 1.500 -1.500 33.231) 33.298 5.108 ( -0.085 0.085 6.633) 6.634 5.358 ( 0.665 -0.665 -0.921) 1.316 5.460 ( 1.496 -1.496 2.155) 3.019 5.492 ( 1.395 -1.395 8.839) 9.056 5.814 ( 1.610 -1.610 -5.758) 6.192 6.232 ( 1.836 -1.836 -6.170) 6.694 6.541 ( -1.071 1.071 23.116) 23.166 6.619 ( 2.596 -2.596 26.753) 27.004 7.800 ( -3.537 3.537 24.625) 25.128 9.119 ( -1.573 1.573 -13.646) 13.826 9.507 ( 0.677 -0.677 -18.069) 18.094 9.589 ( 3.475 -3.475 -10.905) 11.961 10.017 ( -0.601 0.601 -16.340) 16.362 13.148 ( -1.491 1.491 6.149) 6.501 13.690 ( 3.175 -3.175 -5.047) 6.756 13.813 ( 7.669 -7.669 -1.760) 10.987 14.258 ( -0.639 0.639 2.106) 2.292 14.802 ( -1.260 1.260 -2.364) 2.960 15.523 ( -6.231 6.231 -5.211) 10.237 15.588 ( -4.157 4.157 -3.193) 6.690 16.322 ( -0.168 0.168 -10.729) 10.732 ======================= Grid point 104 (49/72) ======================= q-point: (-0.37 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 0.000 4.918 -4.557) 6.705 1.608 ( -0.000 -5.495 -4.466) 7.081 1.817 ( 0.000 0.231 -0.396) 0.459 1.926 ( 0.000 1.668 0.822) 1.859 2.070 ( -0.000 -2.807 -1.169) 3.041 2.072 ( -0.000 -1.031 0.262) 1.063 2.484 ( 0.000 0.750 0.811) 1.105 2.810 ( 0.000 1.767 -3.035) 3.512 3.174 ( 0.000 1.410 -1.017) 1.739 3.460 ( 0.000 10.018 -4.039) 10.801 3.774 ( -0.000 -1.135 -3.717) 3.887 3.850 ( -0.000 -3.849 -2.988) 4.873 4.541 ( 0.000 -0.282 2.987) 3.000 4.565 ( -0.000 -2.106 2.709) 3.432 5.411 ( 0.000 1.653 7.029) 7.221 5.464 ( 0.000 1.341 2.713) 3.026 5.484 ( -0.000 -0.180 0.556) 0.585 5.543 ( -0.000 -1.927 -4.964) 5.325 5.561 ( -0.000 -1.447 5.107) 5.307 5.633 ( -0.000 -0.909 -5.609) 5.682 7.026 ( 0.000 -3.339 41.900) 42.032 7.606 ( 0.000 0.078 16.591) 16.591 7.612 ( 0.000 -0.422 16.577) 16.582 8.095 ( -0.000 4.601 -21.519) 22.005 8.507 ( 0.000 6.538 -14.659) 16.051 8.778 ( -0.000 -0.135 -13.123) 13.123 8.984 ( -0.000 -12.116 -12.927) 17.717 9.701 ( 0.000 4.671 9.269) 10.379 13.374 ( 0.000 4.903 2.129) 5.345 13.542 ( -0.000 -5.444 -2.276) 5.901 13.660 ( -0.000 -6.248 3.441) 7.133 14.501 ( 0.000 7.874 6.502) 10.211 14.689 ( -0.000 -0.847 -3.459) 3.562 15.399 ( 0.000 2.588 -4.968) 5.602 15.461 ( -0.000 -2.103 -2.363) 3.163 15.860 ( -0.000 -1.019 -11.805) 11.849 ======================= Grid point 107 (50/72) ======================= q-point: ( 0.63 -0.17 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -5.858 5.858 -0.568) 8.304 1.734 ( -5.817 5.817 4.035) 9.163 1.882 ( 0.591 -0.591 -0.955) 1.269 2.014 ( -3.522 3.522 -0.083) 4.982 2.050 ( -2.811 2.811 1.750) 4.344 2.142 ( 1.158 -1.158 0.079) 1.639 2.371 ( 3.753 -3.753 -0.937) 5.389 2.515 ( 4.658 -4.658 9.065) 11.206 2.817 ( 7.666 -7.666 -6.293) 12.536 3.144 ( -0.097 0.097 0.358) 0.384 3.949 ( -1.699 1.699 2.992) 3.837 3.966 ( -3.517 3.517 0.208) 4.978 4.586 ( 0.207 -0.207 -0.628) 0.693 4.619 ( 0.524 -0.524 -1.120) 1.343 5.405 ( -0.346 0.346 7.593) 7.609 5.426 ( 0.233 -0.233 -1.567) 1.601 5.478 ( -0.475 0.475 6.079) 6.116 5.562 ( 1.308 -1.308 -6.484) 6.743 5.635 ( -0.225 0.225 1.440) 1.475 5.654 ( 0.373 -0.373 -8.723) 8.739 7.332 ( 1.634 -1.634 37.132) 37.204 7.456 ( 0.492 -0.492 26.911) 26.920 7.710 ( -0.403 0.403 12.608) 12.621 7.921 ( -2.721 2.721 -26.636) 26.912 8.197 ( 2.889 -2.889 -20.231) 20.639 8.977 ( -1.854 1.854 8.570) 8.962 9.174 ( -6.791 6.791 -12.702) 15.924 9.551 ( 8.376 -8.376 -12.188) 16.995 13.412 ( 0.134 -0.134 8.019) 8.021 13.555 ( -2.459 2.459 -7.718) 8.465 14.024 ( -2.967 2.967 -1.574) 4.481 14.204 ( 5.075 -5.075 -2.432) 7.578 14.717 ( -0.882 0.882 0.495) 1.342 15.131 ( 1.087 -1.087 0.038) 1.538 15.641 ( 0.221 -0.221 10.489) 10.494 15.825 ( -2.676 2.676 -10.506) 11.167 ======================= Grid point 109 (51/72) ======================= q-point: (-0.18 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -0.000 0.000 -11.342) 11.342 1.210 ( -0.000 0.000 -11.342) 11.342 1.816 ( 0.000 -0.000 0.803) 0.803 1.946 ( -0.000 0.000 -4.783) 4.783 1.980 ( -0.000 0.000 -2.230) 2.230 1.980 ( -0.000 0.000 -2.230) 2.230 2.533 ( 0.000 -0.000 1.242) 1.242 2.607 ( -0.000 0.000 -7.053) 7.053 3.140 ( -0.000 0.000 -1.296) 1.296 3.296 ( -0.000 0.000 -10.861) 10.861 3.569 ( -0.000 0.000 -4.729) 4.729 3.569 ( -0.000 0.000 -4.729) 4.729 4.708 ( 0.000 -0.000 4.436) 4.436 4.708 ( 0.000 -0.000 4.436) 4.436 5.252 ( -0.000 0.000 -5.800) 5.800 5.439 ( -0.000 0.000 -1.337) 1.337 5.543 ( 0.000 -0.000 0.527) 0.527 5.543 ( 0.000 -0.000 0.527) 0.527 5.780 ( 0.000 -0.000 8.254) 8.254 5.830 ( 0.000 -0.000 2.470) 2.470 6.952 ( -0.000 0.000 -30.180) 30.180 7.106 ( -0.000 0.000 -27.885) 27.885 7.106 ( -0.000 0.000 -27.885) 27.885 7.710 ( -0.000 0.000 -24.047) 24.047 8.580 ( 0.000 -0.000 31.019) 31.019 9.157 ( 0.000 -0.000 19.668) 19.668 9.157 ( 0.000 -0.000 19.668) 19.668 10.454 ( 0.000 -0.000 17.901) 17.901 13.444 ( 0.000 -0.000 0.191) 0.191 13.444 ( 0.000 -0.000 0.191) 0.191 13.884 ( 0.000 -0.000 8.073) 8.073 14.508 ( -0.000 0.000 -4.115) 4.115 14.973 ( 0.000 -0.000 9.140) 9.140 15.230 ( -0.000 0.000 -4.157) 4.157 15.230 ( -0.000 0.000 -4.157) 4.157 15.379 ( -0.000 0.000 -10.516) 10.516 ======================= Grid point 111 (52/72) ======================= q-point: (-0.18 -0.18 0.58) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 7.325 7.325 -6.363) 12.158 1.725 ( 5.718 5.718 -0.997) 8.148 1.897 ( 0.811 0.811 0.517) 1.258 2.004 ( 3.463 3.463 -1.212) 5.045 2.014 ( 2.577 2.577 -1.621) 3.989 2.124 ( -1.211 -1.211 -1.880) 2.543 2.305 ( -7.446 -7.446 -11.433) 15.544 2.397 ( -3.572 -3.572 1.683) 5.325 2.950 ( -3.400 -3.400 6.487) 8.075 3.134 ( 0.437 0.437 -0.706) 0.938 3.876 ( 1.869 1.869 -4.360) 5.098 3.947 ( 5.360 5.360 -1.540) 7.735 4.607 ( -0.282 -0.282 1.465) 1.518 4.645 ( -2.117 -2.117 1.563) 3.378 5.251 ( 0.025 0.025 -7.695) 7.695 5.401 ( -0.137 -0.137 -1.843) 1.853 5.465 ( -0.788 -0.788 2.236) 2.499 5.569 ( -0.291 -0.291 -6.264) 6.277 5.655 ( -1.137 -1.137 -0.040) 1.608 5.803 ( 0.082 0.082 5.858) 5.859 6.631 ( -2.441 -2.441 -29.872) 30.070 6.883 ( -1.089 -1.089 -28.256) 28.298 7.304 ( 0.616 0.616 -25.919) 25.934 8.007 ( 1.932 1.932 -15.859) 16.093 8.647 ( 0.794 0.794 24.245) 24.271 9.113 ( -0.557 -0.557 19.821) 19.837 9.454 ( 6.183 6.183 14.312) 16.772 9.817 ( -8.748 -8.748 13.407) 18.243 13.259 ( -1.413 -1.413 -7.507) 7.768 13.697 ( 4.628 4.628 6.615) 9.305 14.081 ( 0.933 0.933 3.926) 4.142 14.280 ( -4.870 -4.870 5.644) 8.905 14.704 ( 1.031 1.031 -0.802) 1.664 15.145 ( 0.706 0.706 1.343) 1.674 15.448 ( -0.332 -0.332 -8.981) 8.993 16.038 ( 3.879 3.879 11.058) 12.344 ======================= Grid point 120 (53/72) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 18.287 0.000) 18.287 0.949 ( 0.000 21.660 0.000) 21.660 1.639 ( 0.000 27.577 0.000) 27.577 1.767 ( 0.000 3.162 0.000) 3.162 1.772 ( 0.000 3.635 0.000) 3.635 1.944 ( 0.000 2.435 0.000) 2.435 2.391 ( 0.000 9.014 0.000) 9.014 2.556 ( -0.000 -2.663 -0.000) 2.663 2.702 ( 0.000 2.664 0.000) 2.664 3.130 ( 0.000 4.405 0.000) 4.405 3.556 ( 0.000 8.833 0.000) 8.833 3.614 ( 0.000 8.608 0.000) 8.608 3.974 ( -0.000 -25.609 -0.000) 25.609 4.784 ( -0.000 -5.542 -0.000) 5.542 4.867 ( -0.000 -5.496 -0.000) 5.496 4.988 ( -0.000 -2.292 -0.000) 2.292 5.022 ( -0.000 -0.569 -0.000) 0.569 5.042 ( -0.000 -0.731 -0.000) 0.731 5.787 ( -0.000 -1.244 -0.000) 1.244 5.987 ( -0.000 -3.255 -0.000) 3.255 6.176 ( -0.000 -1.635 -0.000) 1.635 6.363 ( -0.000 -9.170 -0.000) 9.170 6.376 ( 0.000 11.042 0.000) 11.042 6.640 ( -0.000 -1.313 -0.000) 1.313 9.620 ( -0.000 -7.137 -0.000) 7.137 9.994 ( -0.000 -0.140 -0.000) 0.140 10.016 ( -0.000 -0.457 -0.000) 0.457 10.405 ( 0.000 6.091 0.000) 6.091 13.151 ( -0.000 -8.384 -0.000) 8.384 13.603 ( 0.000 2.309 0.000) 2.309 14.109 ( -0.000 -5.935 -0.000) 5.935 14.680 ( 0.000 8.907 0.000) 8.907 14.859 ( -0.000 -14.105 -0.000) 14.105 15.320 ( 0.000 11.667 0.000) 11.667 15.335 ( 0.000 9.670 0.000) 9.670 16.645 ( 0.000 3.118 0.000) 3.118 ======================= Grid point 121 (54/72) ======================= q-point: ( 0.20 -0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.128 ( -1.517 17.130 0.000) 17.197 1.402 ( 2.172 18.216 0.000) 18.345 1.639 ( -9.082 1.240 0.000) 9.166 1.851 ( -6.381 -2.624 0.000) 6.900 2.005 ( 4.960 3.610 -0.000) 6.135 2.015 ( 1.404 -0.132 -0.000) 1.410 2.289 ( -18.997 16.678 0.000) 25.279 2.495 ( 0.470 -2.598 -0.000) 2.640 3.104 ( 2.962 6.804 0.000) 7.420 3.302 ( 3.398 10.973 0.000) 11.487 3.511 ( 10.371 -24.446 -0.000) 26.555 3.721 ( -2.329 6.414 0.000) 6.824 3.911 ( 7.702 10.310 0.000) 12.869 4.649 ( -0.122 -8.605 -0.000) 8.606 4.725 ( -1.056 -4.407 -0.000) 4.531 4.739 ( -13.229 4.929 0.000) 14.117 4.922 ( -1.168 -1.980 -0.000) 2.299 5.254 ( 9.611 -4.283 -0.000) 10.522 5.691 ( -1.396 -3.872 -0.000) 4.116 5.956 ( 1.486 -3.009 -0.000) 3.356 6.044 ( -1.811 -4.991 -0.000) 5.310 6.220 ( 2.327 -3.743 -0.000) 4.407 6.562 ( -2.213 7.149 0.000) 7.484 6.612 ( 0.109 -1.018 -0.000) 1.024 9.506 ( 1.970 -4.929 -0.000) 5.308 9.892 ( -4.610 1.683 0.000) 4.907 10.103 ( 4.702 -2.263 -0.000) 5.218 10.500 ( -1.823 4.227 0.000) 4.603 12.950 ( -4.112 -2.140 0.000) 4.635 13.802 ( 11.034 2.509 -0.000) 11.316 14.051 ( 5.158 -10.282 -0.000) 11.503 14.541 ( 3.144 -13.446 -0.000) 13.809 14.808 ( -2.062 4.007 0.000) 4.507 15.498 ( -6.004 11.550 0.000) 13.017 15.530 ( -6.958 12.284 0.000) 14.118 16.685 ( 0.049 0.664 0.000) 0.666 ======================= Grid point 125 (55/72) ======================= q-point: ( 0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.000 14.287 0.498) 14.296 1.541 ( 0.000 11.512 8.245) 14.160 1.835 ( 0.000 2.701 -0.875) 2.839 1.882 ( 0.000 0.404 3.070) 3.096 1.977 ( 0.000 0.174 1.407) 1.418 2.051 ( 0.000 1.611 2.463) 2.943 2.477 ( -0.000 -2.364 -0.444) 2.405 2.688 ( 0.000 8.631 2.749) 9.058 3.047 ( 0.000 14.151 2.583) 14.384 3.245 ( 0.000 6.436 0.644) 6.468 3.774 ( 0.000 7.876 0.697) 7.907 3.843 ( 0.000 6.518 1.775) 6.756 4.124 ( -0.000 -15.573 31.121) 34.800 4.602 ( -0.000 -6.558 -1.510) 6.729 4.755 ( -0.000 -4.789 3.548) 5.960 5.016 ( -0.000 -1.384 4.085) 4.313 5.322 ( 0.000 -0.916 9.704) 9.747 5.354 ( 0.000 -1.311 10.680) 10.760 5.501 ( -0.000 -3.908 -4.136) 5.690 5.930 ( -0.000 -2.298 -2.458) 3.365 6.203 ( 0.000 -2.355 11.419) 11.659 6.268 ( -0.000 -4.752 8.616) 9.839 6.439 ( -0.000 -2.411 -6.214) 6.665 7.214 ( 0.000 7.652 24.859) 26.010 9.354 ( -0.000 -2.791 -8.821) 9.252 9.771 ( -0.000 -0.244 -11.144) 11.146 9.849 ( -0.000 -3.017 -8.360) 8.888 10.301 ( -0.000 0.372 -10.288) 10.295 13.088 ( -0.000 -3.175 3.654) 4.841 13.698 ( 0.000 2.921 0.947) 3.071 13.905 ( -0.000 -6.660 -3.139) 7.363 14.403 ( -0.000 -11.558 -4.407) 12.370 14.800 ( 0.000 4.169 -1.296) 4.366 15.514 ( 0.000 10.426 -2.494) 10.720 15.522 ( 0.000 10.666 -3.123) 11.114 16.467 ( 0.000 4.445 -9.480) 10.471 ======================= Grid point 126 (56/72) ======================= q-point: ( 0.39 -0.21 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -4.799 4.799 -1.222) 6.896 1.746 ( -1.917 1.917 -0.116) 2.714 1.818 ( -2.076 2.076 2.614) 3.931 1.859 ( -4.218 4.218 7.259) 9.396 1.938 ( 1.203 -1.203 -1.954) 2.591 2.098 ( 0.652 -0.652 1.519) 1.777 2.442 ( 0.661 -0.661 0.061) 0.937 2.722 ( -12.275 12.275 2.635) 17.559 3.194 ( -1.845 1.845 -0.179) 2.615 3.352 ( -2.348 2.348 3.639) 4.926 3.872 ( -3.413 3.413 0.836) 4.898 3.901 ( 1.469 -1.469 11.347) 11.535 4.129 ( 2.129 -2.129 18.368) 18.613 4.468 ( 3.216 -3.216 -0.041) 4.549 4.669 ( 3.007 -3.007 3.883) 5.759 4.996 ( 0.045 -0.045 4.756) 4.756 5.262 ( -2.892 2.892 14.631) 15.192 5.381 ( 3.335 -3.335 6.334) 7.897 5.417 ( 1.617 -1.617 -4.802) 5.318 5.905 ( 1.665 -1.665 -3.371) 4.112 6.181 ( 2.002 -2.002 16.587) 16.827 6.204 ( 2.677 -2.677 8.789) 9.569 6.405 ( 1.021 -1.021 -7.847) 7.978 7.301 ( -3.633 3.633 24.936) 25.460 9.320 ( 1.022 -1.022 -6.903) 7.053 9.773 ( 0.370 -0.370 -7.846) 7.864 9.807 ( 1.880 -1.880 -12.337) 12.620 10.309 ( -1.485 1.485 -12.765) 12.937 13.039 ( -1.008 1.008 4.852) 5.057 13.784 ( 3.485 -3.485 -4.364) 6.584 13.831 ( 5.596 -5.596 0.025) 7.914 14.250 ( 3.566 -3.566 -1.075) 5.157 14.843 ( -1.813 1.813 -1.728) 3.091 15.618 ( -7.087 7.087 -4.289) 10.901 15.658 ( -6.197 6.197 -3.749) 9.532 16.511 ( 0.028 -0.028 -8.281) 8.281 ======================= Grid point 131 (57/72) ======================= q-point: ( 0.58 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 0.000 6.647 -3.330) 7.434 1.679 ( -0.000 -2.907 -2.872) 4.087 1.832 ( 0.000 0.696 -1.143) 1.338 1.903 ( 0.000 0.465 1.282) 1.363 2.063 ( 0.000 0.152 0.660) 0.677 2.084 ( -0.000 -2.480 -0.300) 2.498 2.468 ( 0.000 0.372 0.818) 0.899 2.855 ( 0.000 3.715 -1.552) 4.027 3.191 ( 0.000 1.705 -0.728) 1.854 3.508 ( 0.000 11.480 -0.768) 11.505 3.838 ( -0.000 0.650 -2.754) 2.830 3.897 ( -0.000 -1.815 -1.880) 2.613 4.493 ( -0.000 -2.003 1.823) 2.708 4.515 ( -0.000 -3.524 2.574) 4.364 5.255 ( 0.000 0.634 7.932) 7.957 5.388 ( 0.000 0.682 3.855) 3.915 5.465 ( -0.000 -0.496 1.198) 1.297 5.479 ( 0.000 -1.357 5.671) 5.831 5.672 ( -0.000 -1.818 -6.765) 7.005 5.676 ( 0.000 -0.758 7.997) 8.033 6.286 ( 0.000 -5.417 24.780) 25.365 7.122 ( 0.000 0.080 28.821) 28.821 7.127 ( 0.000 -0.319 28.667) 28.668 8.215 ( 0.000 3.051 10.254) 10.698 8.844 ( 0.000 6.801 -17.802) 19.057 9.133 ( -0.000 -0.247 -19.735) 19.737 9.260 ( -0.000 -7.479 -14.830) 16.609 9.729 ( -0.000 -0.362 -11.313) 11.319 13.294 ( 0.000 3.710 5.670) 6.776 13.599 ( -0.000 -4.927 -3.435) 6.006 13.643 ( -0.000 -6.993 -1.471) 7.146 14.375 ( 0.000 4.085 6.052) 7.302 14.756 ( -0.000 0.396 -3.274) 3.297 15.503 ( 0.000 4.157 -5.541) 6.927 15.525 ( 0.000 2.149 -4.057) 4.590 16.095 ( -0.000 0.265 -11.920) 11.923 ======================= Grid point 136 (58/72) ======================= q-point: (-0.23 -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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( -0.000 0.000 -8.257) 8.257 1.402 ( -0.000 0.000 -8.257) 8.257 1.804 ( 0.000 -0.000 0.322) 0.322 1.988 ( -0.000 0.000 -0.058) 0.058 2.016 ( -0.000 0.000 -1.477) 1.477 2.016 ( -0.000 0.000 -1.477) 1.477 2.511 ( 0.000 -0.000 1.010) 1.010 2.734 ( -0.000 0.000 -5.774) 5.774 3.165 ( -0.000 0.000 -1.242) 1.242 3.492 ( -0.000 0.000 -8.729) 8.729 3.664 ( -0.000 0.000 -4.911) 4.911 3.664 ( -0.000 0.000 -4.911) 4.911 4.620 ( 0.000 -0.000 4.404) 4.404 4.620 ( 0.000 -0.000 4.404) 4.404 5.376 ( -0.000 0.000 -6.761) 6.761 5.500 ( -0.000 0.000 -4.862) 4.862 5.519 ( 0.000 -0.000 1.641) 1.641 5.519 ( 0.000 -0.000 1.641) 1.641 5.610 ( 0.000 -0.000 8.938) 8.938 5.704 ( 0.000 -0.000 8.477) 8.477 7.589 ( -0.000 0.000 -17.640) 17.640 7.589 ( -0.000 0.000 -17.640) 17.640 7.601 ( -0.000 0.000 -32.980) 32.980 7.776 ( 0.000 -0.000 32.742) 32.742 8.281 ( -0.000 0.000 -15.997) 15.997 8.794 ( 0.000 -0.000 14.239) 14.239 8.794 ( 0.000 -0.000 14.239) 14.239 10.084 ( 0.000 -0.000 19.097) 19.097 13.448 ( -0.000 0.000 -0.802) 0.802 13.448 ( -0.000 0.000 -0.802) 0.802 13.717 ( 0.000 -0.000 8.831) 8.831 14.593 ( -0.000 0.000 -4.399) 4.399 14.787 ( 0.000 -0.000 9.621) 9.621 15.321 ( -0.000 0.000 -5.070) 5.070 15.321 ( -0.000 0.000 -5.070) 5.070 15.602 ( -0.000 0.000 -12.063) 12.063 ======================= Grid point 152 (59/72) ======================= q-point: ( 0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 0.000 17.106 13.649) 21.884 1.380 ( 0.000 16.783 0.396) 16.788 1.841 ( 0.000 2.229 0.899) 2.403 1.851 ( 0.000 3.738 -0.713) 3.806 1.945 ( 0.000 0.381 1.715) 1.757 2.004 ( 0.000 1.310 2.069) 2.449 2.486 ( -0.000 -3.030 -0.386) 3.055 2.637 ( 0.000 10.605 2.149) 10.820 3.000 ( 0.000 18.334 1.967) 18.440 3.242 ( 0.000 5.935 -0.391) 5.948 3.594 ( -0.000 -22.214 19.222) 29.375 3.764 ( 0.000 9.142 0.384) 9.150 3.823 ( 0.000 8.654 1.190) 8.736 4.631 ( -0.000 -7.144 -1.326) 7.266 4.737 ( -0.000 -5.912 -0.219) 5.916 4.955 ( -0.000 -2.031 2.044) 2.882 5.113 ( 0.000 -0.588 9.590) 9.608 5.125 ( 0.000 -0.927 9.886) 9.930 5.626 ( -0.000 -4.914 -6.978) 8.534 5.936 ( -0.000 -2.085 0.890) 2.267 6.110 ( -0.000 -3.920 0.431) 3.944 6.173 ( -0.000 -7.803 1.814) 8.011 6.560 ( -0.000 -1.465 -4.905) 5.119 6.782 ( 0.000 7.690 17.817) 19.406 9.462 ( -0.000 -5.003 -2.750) 5.709 9.935 ( -0.000 -0.168 -5.605) 5.608 9.966 ( -0.000 -1.571 -3.812) 4.123 10.462 ( 0.000 3.637 -5.821) 6.864 13.031 ( -0.000 -4.280 2.079) 4.758 13.678 ( 0.000 3.520 0.923) 3.639 13.955 ( -0.000 -6.464 -1.881) 6.732 14.485 ( -0.000 -14.812 -3.451) 15.209 14.820 ( 0.000 4.748 -0.695) 4.799 15.562 ( 0.000 11.860 -2.069) 12.039 15.572 ( 0.000 12.125 -1.879) 12.270 16.623 ( 0.000 2.068 -6.007) 6.353 ======================= Grid point 153 (60/72) ======================= q-point: ( 0.35 -0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( -10.927 10.927 11.514) 19.271 1.634 ( -5.626 5.626 -2.051) 8.217 1.756 ( -3.853 3.853 3.532) 6.494 1.786 ( -0.259 0.259 0.063) 0.372 1.977 ( 1.050 -1.050 -1.900) 2.412 2.066 ( 0.696 -0.696 1.608) 1.885 2.443 ( 1.627 -1.627 -0.080) 2.303 2.674 ( -14.996 14.996 1.921) 21.295 3.178 ( 13.991 -13.991 12.611) 23.463 3.197 ( -2.144 2.144 -0.074) 3.032 3.607 ( -7.228 7.228 7.844) 12.884 3.857 ( -4.926 4.926 0.606) 6.993 4.039 ( -0.287 0.287 -0.230) 0.466 4.475 ( 3.649 -3.649 -0.520) 5.186 4.644 ( 3.865 -3.865 0.148) 5.468 4.924 ( 0.154 -0.154 2.469) 2.478 4.983 ( -5.597 5.597 11.695) 14.122 5.226 ( 5.391 -5.391 7.757) 10.876 5.534 ( 2.239 -2.239 -6.262) 7.018 5.944 ( 1.830 -1.830 -0.834) 2.720 5.976 ( 1.031 -1.031 5.207) 5.407 6.121 ( 5.196 -5.196 1.045) 7.422 6.541 ( 0.687 -0.687 -5.172) 5.263 6.870 ( -3.671 3.671 17.545) 18.297 9.405 ( 2.357 -2.357 -2.265) 4.030 9.893 ( -1.706 1.706 -4.252) 4.889 9.989 ( 2.533 -2.533 -6.130) 7.100 10.503 ( -2.073 2.073 -6.798) 7.403 12.964 ( -0.611 0.611 2.670) 2.807 13.820 ( 3.760 -3.760 0.721) 5.366 13.854 ( 3.619 -3.619 -2.559) 5.722 14.283 ( 6.751 -6.751 -1.728) 9.703 14.869 ( -2.118 2.118 -0.908) 3.130 15.685 ( -7.731 7.731 -2.467) 11.208 15.724 ( -7.069 7.069 -2.601) 10.330 16.639 ( 0.330 -0.330 -4.575) 4.599 ======================= Grid point 158 (61/72) ======================= q-point: ( 0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.604 ( 0.000 8.029 -2.483) 8.404 1.723 ( -0.000 0.174 -1.682) 1.691 1.860 ( 0.000 1.409 -1.658) 2.176 1.879 ( -0.000 -0.580 1.210) 1.342 2.042 ( 0.000 1.450 1.677) 2.217 2.080 ( -0.000 -1.813 0.791) 1.978 2.451 ( -0.000 -0.324 0.840) 0.900 2.873 ( 0.000 5.722 -0.363) 5.733 3.203 ( 0.000 2.253 -0.513) 2.310 3.488 ( 0.000 10.266 2.918) 10.672 3.882 ( 0.000 2.606 -1.803) 3.169 3.925 ( -0.000 0.004 -0.957) 0.957 4.434 ( -0.000 -2.286 8.016) 8.336 4.469 ( -0.000 -3.894 0.675) 3.953 5.007 ( 0.000 -1.141 34.600) 34.619 5.110 ( 0.000 0.096 6.676) 6.677 5.358 ( -0.000 -1.308 0.055) 1.309 5.425 ( 0.000 -0.780 3.375) 3.464 5.484 ( -0.000 -4.777 5.732) 7.462 5.795 ( -0.000 -1.925 -5.672) 5.990 6.213 ( -0.000 -2.089 -7.233) 7.529 6.564 ( 0.000 -0.425 26.312) 26.316 6.578 ( 0.000 -1.589 25.366) 25.415 7.839 ( 0.000 3.954 24.436) 24.754 9.141 ( -0.000 2.130 -11.807) 11.998 9.494 ( -0.000 -0.223 -16.391) 16.392 9.550 ( -0.000 -4.496 -13.967) 14.673 10.027 ( -0.000 -0.136 -16.583) 16.583 13.171 ( 0.000 1.379 6.389) 6.536 13.670 ( -0.000 -3.386 -3.480) 4.856 13.698 ( -0.000 -5.970 -3.664) 7.004 14.274 ( 0.000 0.048 4.095) 4.095 14.815 ( 0.000 1.248 -2.743) 3.013 15.613 ( 0.000 5.575 -5.576) 7.885 15.615 ( 0.000 5.240 -4.871) 7.154 16.319 ( -0.000 0.531 -10.672) 10.686 ======================= Grid point 163 (62/72) ======================= q-point: (-0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( -0.000 0.000 -5.813) 5.813 1.538 ( -0.000 0.000 -5.813) 5.813 1.806 ( -0.000 0.000 -0.549) 0.549 1.966 ( 0.000 -0.000 1.900) 1.900 2.040 ( -0.000 0.000 -1.016) 1.016 2.040 ( -0.000 0.000 -1.016) 1.016 2.492 ( 0.000 -0.000 0.935) 0.935 2.832 ( -0.000 0.000 -4.205) 4.205 3.188 ( -0.000 0.000 -1.100) 1.100 3.627 ( -0.000 0.000 -4.826) 4.826 3.758 ( -0.000 0.000 -4.555) 4.555 3.758 ( -0.000 0.000 -4.555) 4.555 4.539 ( 0.000 -0.000 3.833) 3.833 4.539 ( 0.000 -0.000 3.833) 3.833 5.433 ( 0.000 -0.000 8.945) 8.945 5.487 ( 0.000 -0.000 1.478) 1.478 5.487 ( 0.000 -0.000 1.478) 1.478 5.513 ( -0.000 0.000 -7.105) 7.105 5.537 ( 0.000 -0.000 8.008) 8.008 5.623 ( -0.000 0.000 -7.015) 7.015 6.990 ( 0.000 -0.000 43.158) 43.158 7.607 ( 0.000 -0.000 16.455) 16.455 7.607 ( 0.000 -0.000 16.455) 16.455 8.147 ( -0.000 0.000 -19.566) 19.566 8.650 ( -0.000 0.000 -17.958) 17.958 8.776 ( -0.000 0.000 -12.972) 12.972 8.776 ( -0.000 0.000 -12.972) 12.972 9.757 ( 0.000 -0.000 11.712) 11.712 13.479 ( -0.000 0.000 -2.316) 2.316 13.479 ( -0.000 0.000 -2.316) 2.316 13.540 ( 0.000 -0.000 9.148) 9.148 14.600 ( 0.000 -0.000 9.276) 9.276 14.679 ( -0.000 0.000 -4.301) 4.301 15.429 ( -0.000 0.000 -5.855) 5.855 15.429 ( -0.000 0.000 -5.855) 5.855 15.847 ( -0.000 0.000 -12.702) 12.702 ======================= Grid point 181 (63/72) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.000 20.296 0.000) 20.296 1.376 ( 0.000 17.681 0.000) 17.681 1.836 ( 0.000 3.127 0.000) 3.127 1.859 ( 0.000 4.343 0.000) 4.343 1.923 ( 0.000 0.515 0.000) 0.515 1.981 ( 0.000 0.906 0.000) 0.906 2.490 ( -0.000 -3.396 -0.000) 3.396 2.614 ( 0.000 11.556 0.000) 11.556 2.979 ( 0.000 20.087 0.000) 20.087 3.254 ( 0.000 8.774 0.000) 8.774 3.396 ( -0.000 -27.917 -0.000) 27.917 3.760 ( 0.000 9.599 0.000) 9.599 3.812 ( 0.000 9.437 0.000) 9.437 4.647 ( -0.000 -7.364 -0.000) 7.364 4.741 ( -0.000 -6.384 -0.000) 6.384 4.935 ( -0.000 -2.278 -0.000) 2.278 5.009 ( -0.000 -0.566 -0.000) 0.566 5.022 ( -0.000 -1.008 -0.000) 1.008 5.712 ( -0.000 -5.600 -0.000) 5.600 5.926 ( -0.000 -2.286 -0.000) 2.286 6.112 ( -0.000 -4.105 -0.000) 4.105 6.161 ( -0.000 -9.179 -0.000) 9.179 6.587 ( 0.000 8.287 0.000) 8.287 6.611 ( -0.000 -1.343 -0.000) 1.343 9.485 ( -0.000 -5.368 -0.000) 5.368 9.990 ( -0.000 -0.139 -0.000) 0.139 10.003 ( -0.000 -0.626 -0.000) 0.626 10.520 ( 0.000 4.535 0.000) 4.535 13.010 ( -0.000 -4.667 -0.000) 4.667 13.668 ( 0.000 3.631 0.000) 3.631 13.974 ( -0.000 -6.358 -0.000) 6.358 14.521 ( -0.000 -15.953 -0.000) 15.953 14.827 ( 0.000 4.939 0.000) 4.939 15.584 ( 0.000 12.141 0.000) 12.141 15.591 ( 0.000 12.645 0.000) 12.645 16.685 ( 0.000 0.606 0.000) 0.606 ======================= Grid point 182 (64/72) ======================= q-point: ( 0.30 -0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -13.125 13.125 0.000) 18.562 1.679 ( -5.012 5.012 0.000) 7.087 1.695 ( -5.558 5.558 0.000) 7.860 1.788 ( -0.590 0.590 0.000) 0.834 2.002 ( 0.993 -0.993 -0.000) 1.404 2.044 ( 0.794 -0.794 -0.000) 1.123 2.444 ( 2.021 -2.021 -0.000) 2.859 2.655 ( -15.960 15.960 0.000) 22.571 3.032 ( 18.812 -18.812 -0.000) 26.604 3.197 ( -2.257 2.257 0.000) 3.191 3.549 ( -9.696 9.696 0.000) 13.712 3.851 ( -5.478 5.478 0.000) 7.747 4.046 ( -0.451 0.451 0.000) 0.638 4.482 ( 3.769 -3.769 -0.000) 5.330 4.645 ( 4.074 -4.074 -0.000) 5.762 4.861 ( -6.288 6.288 0.000) 8.892 4.900 ( 0.196 -0.196 -0.000) 0.277 5.140 ( 6.115 -6.115 -0.000) 8.647 5.610 ( 2.602 -2.602 -0.000) 3.680 5.932 ( 0.766 -0.766 -0.000) 1.083 5.951 ( 2.119 -2.119 -0.000) 2.997 6.116 ( 5.593 -5.593 -0.000) 7.909 6.593 ( 0.641 -0.641 -0.000) 0.906 6.681 ( -3.832 3.832 0.000) 5.420 9.425 ( 2.626 -2.626 -0.000) 3.714 9.935 ( -2.336 2.336 0.000) 3.304 10.049 ( 2.725 -2.725 -0.000) 3.854 10.570 ( -2.256 2.256 0.000) 3.191 12.937 ( -0.461 0.461 0.000) 0.652 13.812 ( 3.183 -3.183 -0.000) 4.501 13.879 ( 3.658 -3.658 -0.000) 5.173 14.302 ( 7.788 -7.788 -0.000) 11.013 14.878 ( -2.214 2.214 0.000) 3.131 15.710 ( -7.976 7.976 0.000) 11.279 15.751 ( -7.254 7.254 0.000) 10.258 16.684 ( 0.477 -0.477 -0.000) 0.674 ======================= Grid point 187 (65/72) ======================= q-point: ( 0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 0.000 9.139 -1.695) 9.295 1.743 ( 0.000 5.133 0.052) 5.134 1.852 ( -0.000 -0.915 1.573) 1.820 1.895 ( 0.000 2.216 -1.758) 2.829 1.994 ( 0.000 2.383 3.165) 3.962 2.053 ( -0.000 -1.042 1.890) 2.159 2.436 ( -0.000 -1.356 0.725) 1.537 2.872 ( 0.000 7.744 0.364) 7.752 3.212 ( 0.000 2.926 -0.299) 2.942 3.357 ( 0.000 -1.889 12.553) 12.694 3.909 ( 0.000 2.985 6.572) 7.218 3.911 ( 0.000 4.402 -1.158) 4.551 4.070 ( 0.000 9.989 18.478) 21.005 4.465 ( -0.000 -5.552 -0.208) 5.556 4.623 ( -0.000 -8.304 5.545) 9.985 4.997 ( 0.000 -0.406 4.787) 4.804 5.305 ( 0.000 -0.576 9.161) 9.179 5.325 ( 0.000 -1.567 10.013) 10.134 5.408 ( -0.000 -3.563 -3.831) 5.232 5.887 ( -0.000 -1.548 -3.413) 3.748 6.154 ( 0.000 -1.949 14.140) 14.274 6.174 ( 0.000 -3.622 13.090) 13.582 6.395 ( -0.000 -1.537 -8.143) 8.287 7.340 ( 0.000 4.058 24.947) 25.275 9.309 ( -0.000 -1.369 -5.673) 5.836 9.766 ( -0.000 -0.163 -11.231) 11.232 9.789 ( -0.000 -2.195 -10.118) 10.353 10.326 ( -0.000 1.315 -13.119) 13.185 13.056 ( 0.000 -0.267 5.172) 5.179 13.725 ( -0.000 -0.351 -1.986) 2.017 13.773 ( -0.000 -5.109 -3.670) 6.290 14.221 ( -0.000 -5.011 1.265) 5.169 14.862 ( 0.000 1.794 -1.956) 2.654 15.709 ( 0.000 7.149 -4.519) 8.458 15.716 ( 0.000 6.769 -4.725) 8.255 16.506 ( -0.000 0.099 -8.167) 8.167 ======================= Grid point 192 (66/72) ======================= q-point: ( 0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -0.000 0.000 -4.185) 4.185 1.635 ( -0.000 0.000 -4.185) 4.185 1.827 ( -0.000 0.000 -1.540) 1.540 1.925 ( 0.000 -0.000 2.066) 2.066 2.055 ( -0.000 0.000 -0.433) 0.433 2.055 ( -0.000 0.000 -0.433) 0.433 2.473 ( 0.000 -0.000 1.073) 1.073 2.900 ( -0.000 0.000 -2.758) 2.758 3.208 ( -0.000 0.000 -0.957) 0.957 3.677 ( -0.000 0.000 -0.058) 0.058 3.840 ( -0.000 0.000 -3.793) 3.793 3.840 ( -0.000 0.000 -3.793) 3.793 4.472 ( 0.000 -0.000 2.900) 2.900 4.472 ( 0.000 -0.000 2.900) 2.900 5.263 ( 0.000 -0.000 8.280) 8.280 5.406 ( 0.000 -0.000 5.078) 5.078 5.460 ( 0.000 -0.000 1.465) 1.465 5.460 ( 0.000 -0.000 1.465) 1.465 5.650 ( -0.000 0.000 -6.731) 6.731 5.665 ( 0.000 -0.000 12.525) 12.525 6.225 ( 0.000 -0.000 24.446) 24.446 7.123 ( 0.000 -0.000 28.944) 28.944 7.123 ( 0.000 -0.000 28.944) 28.944 8.248 ( 0.000 -0.000 9.727) 9.727 8.958 ( -0.000 0.000 -13.286) 13.286 9.131 ( -0.000 0.000 -19.725) 19.725 9.131 ( -0.000 0.000 -19.725) 19.725 9.734 ( -0.000 0.000 -9.787) 9.787 13.361 ( 0.000 -0.000 8.906) 8.906 13.539 ( -0.000 0.000 -3.829) 3.829 13.539 ( -0.000 0.000 -3.829) 3.829 14.427 ( 0.000 -0.000 8.195) 8.195 14.759 ( -0.000 0.000 -3.854) 3.854 15.549 ( -0.000 0.000 -6.362) 6.362 15.549 ( -0.000 0.000 -6.362) 6.362 16.094 ( -0.000 0.000 -12.234) 12.234 ======================= Grid point 221 (67/72) ======================= q-point: ( 0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 0.000 9.892 -0.866) 9.930 1.684 ( 0.000 16.283 6.213) 17.428 1.836 ( -0.000 -2.979 -0.385) 3.004 1.927 ( 0.000 2.855 -1.469) 3.210 1.929 ( 0.000 1.550 2.923) 3.309 2.011 ( 0.000 -0.442 2.146) 2.191 2.424 ( -0.000 -2.406 0.424) 2.444 2.863 ( 0.000 9.442 0.460) 9.453 2.998 ( -0.000 -21.618 18.384) 28.378 3.216 ( 0.000 3.405 -0.127) 3.407 3.703 ( 0.000 21.848 5.979) 22.651 3.929 ( 0.000 5.716 -0.682) 5.757 3.987 ( 0.000 6.252 -0.119) 6.253 4.475 ( -0.000 -6.659 -0.662) 6.691 4.579 ( -0.000 -9.408 0.617) 9.428 4.925 ( -0.000 -0.805 2.485) 2.612 5.103 ( 0.000 -0.352 9.524) 9.530 5.108 ( 0.000 -0.699 9.805) 9.830 5.515 ( -0.000 -4.241 -5.930) 7.290 5.911 ( 0.000 -0.102 0.966) 0.971 6.017 ( -0.000 -4.402 1.196) 4.561 6.018 ( -0.000 -6.132 3.789) 7.208 6.533 ( -0.000 -0.923 -5.235) 5.316 6.909 ( 0.000 4.111 17.467) 17.944 9.379 ( -0.000 -2.644 -1.904) 3.259 9.932 ( -0.000 -0.107 -5.662) 5.663 9.940 ( -0.000 -0.840 -5.219) 5.286 10.526 ( 0.000 2.134 -6.974) 7.293 12.975 ( -0.000 -1.216 2.868) 3.115 13.748 ( 0.000 2.729 -0.462) 2.768 13.832 ( -0.000 -4.561 -2.231) 5.078 14.216 ( -0.000 -9.570 -0.365) 9.577 14.891 ( 0.000 2.099 -1.014) 2.331 15.783 ( 0.000 8.078 -2.792) 8.547 15.791 ( 0.000 7.599 -2.773) 8.090 16.632 ( -0.000 -0.632 -4.488) 4.532 ======================= Grid point 226 (68/72) ======================= q-point: ( 0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -0.000 0.000 -3.019) 3.019 1.706 ( -0.000 0.000 -3.019) 3.019 1.865 ( -0.000 0.000 -2.283) 2.283 1.892 ( 0.000 -0.000 1.241) 1.241 2.055 ( 0.000 -0.000 0.461) 0.461 2.055 ( 0.000 -0.000 0.461) 0.461 2.449 ( 0.000 -0.000 1.322) 1.322 2.943 ( -0.000 0.000 -1.629) 1.629 3.226 ( -0.000 0.000 -0.803) 0.803 3.611 ( 0.000 -0.000 7.890) 7.890 3.906 ( -0.000 0.000 -2.928) 2.928 3.906 ( -0.000 0.000 -2.928) 2.928 4.426 ( 0.000 -0.000 1.841) 1.841 4.426 ( 0.000 -0.000 1.841) 1.841 5.000 ( 0.000 -0.000 41.177) 41.177 5.112 ( 0.000 -0.000 6.964) 6.964 5.346 ( 0.000 -0.000 0.818) 0.818 5.417 ( 0.000 -0.000 3.422) 3.422 5.417 ( 0.000 -0.000 3.422) 3.422 5.773 ( -0.000 0.000 -5.681) 5.681 6.192 ( -0.000 0.000 -8.712) 8.712 6.559 ( 0.000 -0.000 26.821) 26.821 6.559 ( 0.000 -0.000 26.821) 26.821 7.881 ( 0.000 -0.000 24.216) 24.216 9.171 ( -0.000 0.000 -8.441) 8.441 9.491 ( -0.000 0.000 -16.419) 16.419 9.491 ( -0.000 0.000 -16.419) 16.419 10.030 ( -0.000 0.000 -17.233) 17.233 13.195 ( 0.000 -0.000 7.902) 7.902 13.624 ( -0.000 0.000 -4.627) 4.627 13.624 ( -0.000 0.000 -4.627) 4.627 14.282 ( 0.000 -0.000 6.526) 6.526 14.828 ( -0.000 0.000 -3.122) 3.122 15.675 ( -0.000 0.000 -6.307) 6.307 15.675 ( -0.000 0.000 -6.307) 6.307 16.320 ( -0.000 0.000 -10.583) 10.583 ======================= Grid point 254 (69/72) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 21.450 0.000) 21.450 1.678 ( 0.000 10.166 0.000) 10.166 1.848 ( -0.000 -4.548 -0.000) 4.548 1.894 ( 0.000 2.296 0.000) 2.296 1.946 ( 0.000 3.445 0.000) 3.445 1.984 ( -0.000 -0.568 -0.000) 0.568 2.420 ( -0.000 -2.872 -0.000) 2.872 2.806 ( -0.000 -26.517 -0.000) 26.517 2.858 ( 0.000 10.142 0.000) 10.142 3.218 ( 0.000 3.687 0.000) 3.687 3.653 ( 0.000 23.809 0.000) 23.809 3.936 ( 0.000 6.223 0.000) 6.223 3.990 ( 0.000 6.510 0.000) 6.510 4.483 ( -0.000 -7.072 -0.000) 7.072 4.575 ( -0.000 -9.620 -0.000) 9.620 4.900 ( -0.000 -0.968 -0.000) 0.968 4.999 ( -0.000 -0.348 -0.000) 0.348 5.003 ( -0.000 -0.684 -0.000) 0.684 5.587 ( -0.000 -4.792 -0.000) 4.792 5.896 ( -0.000 -0.341 -0.000) 0.341 5.986 ( -0.000 -6.765 -0.000) 6.765 6.016 ( -0.000 -4.464 -0.000) 4.464 6.586 ( -0.000 -0.855 -0.000) 0.855 6.722 ( 0.000 4.320 0.000) 4.320 9.396 ( -0.000 -2.841 -0.000) 2.841 9.988 ( -0.000 -0.085 -0.000) 0.085 9.992 ( -0.000 -0.417 -0.000) 0.417 10.595 ( 0.000 2.382 0.000) 2.382 12.947 ( -0.000 -1.529 -0.000) 1.529 13.751 ( 0.000 3.871 0.000) 3.871 13.855 ( -0.000 -4.370 -0.000) 4.370 14.221 ( -0.000 -11.272 -0.000) 11.272 14.901 ( 0.000 2.197 0.000) 2.197 15.812 ( 0.000 8.328 0.000) 8.328 15.819 ( 0.000 7.902 0.000) 7.902 16.677 ( -0.000 -1.003 -0.000) 1.003 ======================= Grid point 259 (70/72) ======================= q-point: ( 0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( -0.000 0.000 -1.980) 1.980 1.755 ( -0.000 0.000 -1.980) 1.980 1.877 ( 0.000 -0.000 0.288) 0.288 1.912 ( -0.000 0.000 -2.416) 2.416 2.036 ( 0.000 -0.000 1.447) 1.447 2.036 ( 0.000 -0.000 1.447) 1.447 2.421 ( 0.000 -0.000 1.431) 1.431 2.966 ( -0.000 0.000 -0.850) 0.850 3.239 ( -0.000 0.000 -0.591) 0.591 3.287 ( 0.000 -0.000 26.423) 26.423 3.956 ( -0.000 0.000 -2.172) 2.172 3.956 ( -0.000 0.000 -2.172) 2.172 4.346 ( 0.000 -0.000 21.922) 21.922 4.400 ( 0.000 -0.000 0.783) 0.783 4.400 ( 0.000 -0.000 0.783) 0.783 4.993 ( 0.000 -0.000 5.050) 5.050 5.299 ( 0.000 -0.000 8.949) 8.949 5.299 ( 0.000 -0.000 8.949) 8.949 5.375 ( -0.000 0.000 -3.606) 3.606 5.870 ( -0.000 0.000 -4.091) 4.091 6.131 ( 0.000 -0.000 15.556) 15.556 6.131 ( 0.000 -0.000 15.556) 15.556 6.378 ( -0.000 0.000 -9.041) 9.041 7.384 ( 0.000 -0.000 24.961) 24.961 9.295 ( -0.000 0.000 -4.363) 4.363 9.764 ( -0.000 0.000 -11.268) 11.268 9.764 ( -0.000 0.000 -11.268) 11.268 10.342 ( -0.000 0.000 -13.665) 13.665 13.057 ( 0.000 -0.000 5.995) 5.995 13.713 ( -0.000 0.000 -4.188) 4.188 13.713 ( -0.000 0.000 -4.188) 4.188 14.174 ( 0.000 -0.000 4.473) 4.473 14.880 ( -0.000 0.000 -2.185) 2.185 15.791 ( -0.000 0.000 -5.305) 5.305 15.791 ( -0.000 0.000 -5.305) 5.305 16.502 ( -0.000 0.000 -7.818) 7.818 ======================= Grid point 292 (71/72) ======================= q-point: ( 0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( -0.000 0.000 -0.981) 0.981 1.784 ( -0.000 0.000 -0.981) 0.981 1.877 ( -0.000 0.000 -0.132) 0.132 1.954 ( -0.000 0.000 -1.640) 1.640 2.004 ( 0.000 -0.000 1.532) 1.532 2.004 ( 0.000 -0.000 1.532) 1.532 2.396 ( 0.000 -0.000 1.036) 1.036 2.698 ( 0.000 -0.000 27.661) 27.661 2.978 ( -0.000 0.000 -0.349) 0.349 3.248 ( -0.000 0.000 -0.314) 0.314 3.991 ( -0.000 0.000 -1.328) 1.328 3.991 ( -0.000 0.000 -1.328) 1.328 4.106 ( 0.000 -0.000 5.535) 5.535 4.394 ( -0.000 0.000 -0.076) 0.076 4.394 ( -0.000 0.000 -0.076) 0.076 4.917 ( 0.000 -0.000 2.660) 2.660 5.099 ( 0.000 -0.000 9.500) 9.500 5.099 ( 0.000 -0.000 9.500) 9.500 5.472 ( -0.000 0.000 -5.405) 5.405 5.931 ( -0.000 0.000 -2.136) 2.136 5.944 ( 0.000 -0.000 4.671) 4.671 5.944 ( 0.000 -0.000 4.671) 4.671 6.523 ( -0.000 0.000 -5.338) 5.338 6.954 ( 0.000 -0.000 17.359) 17.359 9.351 ( -0.000 0.000 -1.615) 1.615 9.931 ( -0.000 0.000 -5.687) 5.687 9.931 ( -0.000 0.000 -5.687) 5.687 10.549 ( -0.000 0.000 -7.224) 7.224 12.965 ( 0.000 -0.000 3.252) 3.252 13.780 ( -0.000 0.000 -2.484) 2.484 13.780 ( -0.000 0.000 -2.484) 2.484 14.108 ( 0.000 -0.000 2.253) 2.253 14.913 ( -0.000 0.000 -1.122) 1.122 15.875 ( -0.000 0.000 -3.105) 3.105 15.875 ( -0.000 0.000 -3.105) 3.105 16.621 ( -0.000 0.000 -4.161) 4.161 ======================= Grid point 325 (72/72) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 8.58e-05 8.58e-05 8.58e-05 8.58e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -0.000 -0.000 -0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.879 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.987 ( -0.000 -0.000 -0.000) 0.000 1.987 ( 0.000 -0.000 -0.000) 0.000 2.385 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.251 ( -0.000 -0.000 -0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.058 ( -0.000 -0.000 -0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.396 ( 0.000 0.000 0.000) 0.000 4.891 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 4.995 ( 0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.952 ( 0.000 0.000 0.000) 0.000 6.577 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 9.987 ( 0.000 0.000 0.000) 0.000 10.620 ( 0.000 0.000 0.000) 0.000 12.933 ( 0.000 0.000 0.000) 0.000 13.805 ( 0.000 0.000 0.000) 0.000 13.805 ( 0.000 0.000 0.000) 0.000 14.085 ( 0.000 0.000 0.000) 0.000 14.924 ( 0.000 0.000 0.000) 0.000 15.907 ( 0.000 0.000 0.000) 0.000 15.907 ( 0.000 0.000 0.000) 0.000 16.662 ( 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 3/19800 10.0 783.310 783.310 738.624 0.000 -0.000 0.000 3/19800 20.0 246.284 246.284 241.373 0.000 -0.000 0.000 3/19800 30.0 121.214 121.214 117.034 0.000 -0.000 0.000 3/19800 40.0 71.710 71.710 68.984 0.000 -0.000 0.000 3/19800 50.0 47.658 47.658 45.531 0.000 -0.000 0.000 3/19800 60.0 34.467 34.467 32.810 0.000 -0.000 0.000 3/19800 70.0 26.524 26.524 25.323 0.000 -0.000 0.000 3/19800 80.0 21.362 21.362 20.567 0.000 -0.000 0.000 3/19800 90.0 17.795 17.795 17.333 0.000 -0.000 0.000 3/19800 100.0 15.207 15.207 15.006 0.000 -0.000 0.000 3/19800 110.0 13.254 13.254 13.252 0.000 -0.000 0.000 3/19800 120.0 11.734 11.734 11.881 0.000 -0.000 0.000 3/19800 130.0 10.521 10.521 10.778 0.000 -0.000 0.000 3/19800 140.0 9.532 9.532 9.871 0.000 -0.000 0.000 3/19800 150.0 8.712 8.712 9.109 0.000 -0.000 0.000 3/19800 160.0 8.021 8.021 8.461 0.000 -0.000 0.000 3/19800 170.0 7.432 7.432 7.901 0.000 -0.000 0.000 3/19800 180.0 6.925 6.925 7.413 0.000 -0.000 0.000 3/19800 190.0 6.483 6.483 6.984 0.000 -0.000 0.000 3/19800 200.0 6.095 6.095 6.602 0.000 -0.000 0.000 3/19800 210.0 5.751 5.751 6.262 0.000 -0.000 0.000 3/19800 220.0 5.445 5.445 5.955 0.000 -0.000 0.000 3/19800 230.0 5.171 5.171 5.678 0.000 -0.000 0.000 3/19800 240.0 4.924 4.924 5.426 0.000 -0.000 0.000 3/19800 250.0 4.700 4.700 5.196 0.000 -0.000 0.000 3/19800 260.0 4.495 4.495 4.985 0.000 -0.000 0.000 3/19800 270.0 4.309 4.309 4.791 0.000 -0.000 0.000 3/19800 280.0 4.137 4.137 4.611 0.000 -0.000 0.000 3/19800 290.0 3.979 3.979 4.445 0.000 -0.000 0.000 3/19800 300.0 3.833 3.833 4.291 0.000 -0.000 0.000 3/19800 310.0 3.698 3.698 4.147 0.000 -0.000 0.000 3/19800 320.0 3.572 3.572 4.012 0.000 -0.000 0.000 3/19800 330.0 3.455 3.455 3.887 0.000 -0.000 0.000 3/19800 340.0 3.345 3.345 3.769 0.000 -0.000 0.000 3/19800 350.0 3.242 3.242 3.658 0.000 -0.000 0.000 3/19800 360.0 3.146 3.146 3.553 0.000 -0.000 0.000 3/19800 370.0 3.055 3.055 3.454 0.000 -0.000 0.000 3/19800 380.0 2.969 2.969 3.361 0.000 -0.000 0.000 3/19800 390.0 2.888 2.888 3.273 0.000 -0.000 0.000 3/19800 400.0 2.812 2.812 3.189 0.000 -0.000 0.000 3/19800 410.0 2.740 2.740 3.109 0.000 -0.000 0.000 3/19800 420.0 2.671 2.671 3.034 0.000 -0.000 0.000 3/19800 430.0 2.606 2.606 2.962 0.000 -0.000 0.000 3/19800 440.0 2.543 2.543 2.893 0.000 -0.000 0.000 3/19800 450.0 2.484 2.484 2.828 0.000 -0.000 0.000 3/19800 460.0 2.428 2.428 2.765 0.000 -0.000 0.000 3/19800 470.0 2.374 2.374 2.705 0.000 -0.000 0.000 3/19800 480.0 2.323 2.323 2.648 0.000 -0.000 0.000 3/19800 490.0 2.273 2.273 2.593 0.000 -0.000 0.000 3/19800 500.0 2.226 2.226 2.541 0.000 -0.000 0.000 3/19800 510.0 2.181 2.181 2.490 0.000 -0.000 0.000 3/19800 520.0 2.138 2.138 2.442 0.000 -0.000 0.000 3/19800 530.0 2.096 2.096 2.395 0.000 -0.000 0.000 3/19800 540.0 2.056 2.056 2.350 0.000 -0.000 0.000 3/19800 550.0 2.017 2.017 2.307 0.000 -0.000 0.000 3/19800 560.0 1.980 1.980 2.265 0.000 -0.000 0.000 3/19800 570.0 1.945 1.945 2.225 0.000 -0.000 0.000 3/19800 580.0 1.910 1.910 2.186 0.000 -0.000 0.000 3/19800 590.0 1.877 1.877 2.149 0.000 -0.000 0.000 3/19800 600.0 1.845 1.845 2.112 0.000 -0.000 0.000 3/19800 610.0 1.814 1.814 2.077 0.000 -0.000 0.000 3/19800 620.0 1.784 1.784 2.044 0.000 -0.000 0.000 3/19800 630.0 1.755 1.755 2.011 0.000 -0.000 0.000 3/19800 640.0 1.727 1.727 1.979 0.000 -0.000 0.000 3/19800 650.0 1.700 1.700 1.949 0.000 -0.000 0.000 3/19800 660.0 1.673 1.673 1.919 0.000 -0.000 0.000 3/19800 670.0 1.648 1.648 1.890 0.000 -0.000 0.000 3/19800 680.0 1.623 1.623 1.862 0.000 -0.000 0.000 3/19800 690.0 1.599 1.599 1.835 0.000 -0.000 0.000 3/19800 700.0 1.576 1.576 1.808 0.000 -0.000 0.000 3/19800 710.0 1.553 1.553 1.783 0.000 -0.000 0.000 3/19800 720.0 1.531 1.531 1.758 0.000 -0.000 0.000 3/19800 730.0 1.510 1.510 1.734 0.000 -0.000 0.000 3/19800 740.0 1.489 1.489 1.710 0.000 -0.000 0.000 3/19800 750.0 1.469 1.469 1.687 0.000 -0.000 0.000 3/19800 760.0 1.450 1.450 1.665 0.000 -0.000 0.000 3/19800 770.0 1.430 1.430 1.643 0.000 -0.000 0.000 3/19800 780.0 1.412 1.412 1.622 0.000 -0.000 0.000 3/19800 790.0 1.394 1.394 1.601 0.000 -0.000 0.000 3/19800 800.0 1.376 1.376 1.581 0.000 -0.000 0.000 3/19800 810.0 1.359 1.359 1.561 0.000 -0.000 0.000 3/19800 820.0 1.342 1.342 1.542 0.000 -0.000 0.000 3/19800 830.0 1.326 1.326 1.524 0.000 -0.000 0.000 3/19800 840.0 1.310 1.310 1.505 0.000 -0.000 0.000 3/19800 850.0 1.294 1.294 1.488 0.000 -0.000 0.000 3/19800 860.0 1.279 1.279 1.470 0.000 -0.000 0.000 3/19800 870.0 1.264 1.264 1.453 0.000 -0.000 0.000 3/19800 880.0 1.249 1.249 1.437 0.000 -0.000 0.000 3/19800 890.0 1.235 1.235 1.420 0.000 -0.000 0.000 3/19800 900.0 1.221 1.221 1.405 0.000 -0.000 0.000 3/19800 910.0 1.208 1.208 1.389 0.000 -0.000 0.000 3/19800 920.0 1.195 1.195 1.374 0.000 -0.000 0.000 3/19800 930.0 1.182 1.182 1.359 0.000 -0.000 0.000 3/19800 940.0 1.169 1.169 1.345 0.000 -0.000 0.000 3/19800 950.0 1.157 1.157 1.330 0.000 -0.000 0.000 3/19800 960.0 1.144 1.144 1.316 0.000 -0.000 0.000 3/19800 970.0 1.132 1.132 1.303 0.000 -0.000 0.000 3/19800 980.0 1.121 1.121 1.289 0.000 -0.000 0.000 3/19800 990.0 1.109 1.109 1.276 0.000 -0.000 0.000 3/19800 1000.0 1.098 1.098 1.264 0.000 -0.000 0.000 3/19800 Thermal conductivity related properties were written into "kappa-m15110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:11:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|