----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:19:03]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mmm (191) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.284993677523078 0.000000000000000 0.000000000000000 b -2.642496838761539 4.576938783575129 0.000000000000000 c 0.000000000000000 0.000000000000000 9.159992470000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.31517029201582 15.999 2 O 0.00000000000000 0.50000000000000 0.68482970798418 15.999 3 O 0.50000000000000 0.50000000000000 0.68482970798418 15.999 4 O 0.50000000000000 0.00000000000000 0.68482970798418 15.999 5 O 0.00000000000000 0.50000000000000 0.31517029201582 15.999 6 O 0.50000000000000 0.00000000000000 0.31517029201582 15.999 *7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *8 As 0.33333333333333 0.66666666666667 0.79278568637086 74.922 9 As 0.66666666666667 0.33333333333333 0.79278568637086 74.922 10 As 0.66666666666667 0.33333333333333 0.20721431362914 74.922 11 As 0.33333333333333 0.66666666666667 0.20721431362914 74.922 *12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.284993677523078 0.000000000000000 0.000000000000000 b -2.642496838761539 4.576938783575129 0.000000000000000 c 0.000000000000000 0.000000000000000 9.159992470000001 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.31517029201582 15.999 > 1 2 O 0.00000000000000 0.50000000000000 0.68482970798418 15.999 > 2 3 O 0.50000000000000 0.50000000000000 0.68482970798418 15.999 > 3 4 O 0.50000000000000 0.00000000000000 0.68482970798418 15.999 > 4 5 O 0.00000000000000 0.50000000000000 0.31517029201582 15.999 > 5 6 O 0.50000000000000 0.00000000000000 0.31517029201582 15.999 > 6 *7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 7 *8 As 0.33333333333333 0.66666666666667 0.79278568637086 74.922 > 8 9 As 0.66666666666667 0.33333333333333 0.79278568637086 74.922 > 9 10 As 0.66666666666667 0.33333333333333 0.20721431362914 74.922 > 10 11 As 0.33333333333333 0.66666666666667 0.20721431362914 74.922 > 11 *12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.569987355046155 0.000000000000000 0.000000000000000 b -5.284993677523078 9.153877567150259 0.000000000000000 c 0.000000000000000 0.000000000000000 18.319984940000001 Atomic positions (fractional): *1 O 0.25000000000000 0.25000000000000 0.15758514600791 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.15758514600791 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.15758514600791 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.15758514600791 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.65758514600791 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.65758514600791 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.65758514600791 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.65758514600791 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.34241485399209 15.999 > 2 10 O 0.50000000000000 0.25000000000000 0.34241485399209 15.999 > 2 11 O 0.00000000000000 0.75000000000000 0.34241485399209 15.999 > 2 12 O 0.50000000000000 0.75000000000000 0.34241485399209 15.999 > 2 13 O 0.00000000000000 0.25000000000000 0.84241485399209 15.999 > 2 14 O 0.50000000000000 0.25000000000000 0.84241485399209 15.999 > 2 15 O 0.00000000000000 0.75000000000000 0.84241485399209 15.999 > 2 16 O 0.50000000000000 0.75000000000000 0.84241485399209 15.999 > 2 17 O 0.25000000000000 0.25000000000000 0.34241485399209 15.999 > 3 18 O 0.75000000000000 0.25000000000000 0.34241485399209 15.999 > 3 19 O 0.25000000000000 0.75000000000000 0.34241485399209 15.999 > 3 20 O 0.75000000000000 0.75000000000000 0.34241485399209 15.999 > 3 21 O 0.25000000000000 0.25000000000000 0.84241485399209 15.999 > 3 22 O 0.75000000000000 0.25000000000000 0.84241485399209 15.999 > 3 23 O 0.25000000000000 0.75000000000000 0.84241485399209 15.999 > 3 24 O 0.75000000000000 0.75000000000000 0.84241485399209 15.999 > 3 25 O 0.25000000000000 0.00000000000000 0.34241485399209 15.999 > 4 26 O 0.75000000000000 0.00000000000000 0.34241485399209 15.999 > 4 27 O 0.25000000000000 0.50000000000000 0.34241485399209 15.999 > 4 28 O 0.75000000000000 0.50000000000000 0.34241485399209 15.999 > 4 29 O 0.25000000000000 0.00000000000000 0.84241485399209 15.999 > 4 30 O 0.75000000000000 0.00000000000000 0.84241485399209 15.999 > 4 31 O 0.25000000000000 0.50000000000000 0.84241485399209 15.999 > 4 32 O 0.75000000000000 0.50000000000000 0.84241485399209 15.999 > 4 33 O 0.00000000000000 0.25000000000000 0.15758514600791 15.999 > 5 34 O 0.50000000000000 0.25000000000000 0.15758514600791 15.999 > 5 35 O 0.00000000000000 0.75000000000000 0.15758514600791 15.999 > 5 36 O 0.50000000000000 0.75000000000000 0.15758514600791 15.999 > 5 37 O 0.00000000000000 0.25000000000000 0.65758514600791 15.999 > 5 38 O 0.50000000000000 0.25000000000000 0.65758514600791 15.999 > 5 39 O 0.00000000000000 0.75000000000000 0.65758514600791 15.999 > 5 40 O 0.50000000000000 0.75000000000000 0.65758514600791 15.999 > 5 41 O 0.25000000000000 0.00000000000000 0.15758514600791 15.999 > 6 42 O 0.75000000000000 0.00000000000000 0.15758514600791 15.999 > 6 43 O 0.25000000000000 0.50000000000000 0.15758514600791 15.999 > 6 44 O 0.75000000000000 0.50000000000000 0.15758514600791 15.999 > 6 45 O 0.25000000000000 0.00000000000000 0.65758514600791 15.999 > 6 46 O 0.75000000000000 0.00000000000000 0.65758514600791 15.999 > 6 47 O 0.25000000000000 0.50000000000000 0.65758514600791 15.999 > 6 48 O 0.75000000000000 0.50000000000000 0.65758514600791 15.999 > 6 *49 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 7 50 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 7 51 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 7 52 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 7 53 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 7 54 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 7 55 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 7 56 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 7 *57 As 0.16666666666667 0.33333333333333 0.39639284318543 74.922 > 8 58 As 0.66666666666667 0.33333333333333 0.39639284318543 74.922 > 8 59 As 0.16666666666667 0.83333333333333 0.39639284318543 74.922 > 8 60 As 0.66666666666667 0.83333333333333 0.39639284318543 74.922 > 8 61 As 0.16666666666667 0.33333333333333 0.89639284318543 74.922 > 8 62 As 0.66666666666667 0.33333333333333 0.89639284318543 74.922 > 8 63 As 0.16666666666667 0.83333333333333 0.89639284318543 74.922 > 8 64 As 0.66666666666667 0.83333333333333 0.89639284318543 74.922 > 8 65 As 0.33333333333333 0.16666666666667 0.39639284318543 74.922 > 9 66 As 0.83333333333333 0.16666666666667 0.39639284318543 74.922 > 9 67 As 0.33333333333333 0.66666666666667 0.39639284318543 74.922 > 9 68 As 0.83333333333333 0.66666666666667 0.39639284318543 74.922 > 9 69 As 0.33333333333333 0.16666666666667 0.89639284318543 74.922 > 9 70 As 0.83333333333333 0.16666666666667 0.89639284318543 74.922 > 9 71 As 0.33333333333333 0.66666666666667 0.89639284318543 74.922 > 9 72 As 0.83333333333333 0.66666666666667 0.89639284318543 74.922 > 9 73 As 0.33333333333333 0.16666666666667 0.10360715681457 74.922 > 10 74 As 0.83333333333333 0.16666666666667 0.10360715681457 74.922 > 10 75 As 0.33333333333333 0.66666666666667 0.10360715681457 74.922 > 10 76 As 0.83333333333333 0.66666666666667 0.10360715681457 74.922 > 10 77 As 0.33333333333333 0.16666666666667 0.60360715681457 74.922 > 10 78 As 0.83333333333333 0.16666666666667 0.60360715681457 74.922 > 10 79 As 0.33333333333333 0.66666666666667 0.60360715681457 74.922 > 10 80 As 0.83333333333333 0.66666666666667 0.60360715681457 74.922 > 10 81 As 0.16666666666667 0.33333333333333 0.10360715681457 74.922 > 11 82 As 0.66666666666667 0.33333333333333 0.10360715681457 74.922 > 11 83 As 0.16666666666667 0.83333333333333 0.10360715681457 74.922 > 11 84 As 0.66666666666667 0.83333333333333 0.10360715681457 74.922 > 11 85 As 0.16666666666667 0.33333333333333 0.60360715681457 74.922 > 11 86 As 0.66666666666667 0.33333333333333 0.60360715681457 74.922 > 11 87 As 0.16666666666667 0.83333333333333 0.60360715681457 74.922 > 11 88 As 0.66666666666667 0.83333333333333 0.60360715681457 74.922 > 11 *89 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 12 90 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 12 91 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 12 92 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 12 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 12 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 12 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 12 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0190261 -0.0000000 0.0000000 0.0000000 5.0190261 0.0000000 0.0000000 0.0000000 3.1851271 -------------------------- Born effective charges -------------------------- 1 O -3.2404668 1.3422465 0.0000000 1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 2 O -3.2404668 -1.3422465 0.0000000 -1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 3 O -3.2404668 1.3422465 0.0000000 1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 4 O -0.9156276 -0.0000000 0.0000000 -0.0000000 -4.0154132 0.0000000 0.0000000 0.0000000 -1.2123518 5 O -3.2404668 -1.3422465 0.0000000 -1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 6 O -0.9156276 -0.0000000 0.0000000 -0.0000000 -4.0154132 0.0000000 0.0000000 0.0000000 -1.2123518 7 K 1.1876218 -0.0000000 0.0000000 -0.0000000 1.1876218 0.0000000 0.0000000 0.0000000 1.8327188 8 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 9 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 10 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 11 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 12 I -1.8541849 0.0000000 0.0000000 -0.0000000 -1.8541849 0.0000000 0.0000000 0.0000000 -0.9932900 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 305 Number of blocks in projector: 228 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 151 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (305, 296), data: False |-- (74, 70), data: True |-- (80, 80), data: True |-- (151, 146), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.153 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.158 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 5544/5544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 305 Number of blocks in projector: 228 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 151 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (305, 296), data: False |-- (74, 70), data: True |-- (80, 80), data: True |-- (151, 146), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:19:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:19:07]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mmm (191) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.284993677523078 0.000000000000000 0.000000000000000 b -2.642496838761539 4.576938783575129 0.000000000000000 c 0.000000000000000 0.000000000000000 9.159992470000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.31517029201582 15.999 2 O 0.00000000000000 0.50000000000000 0.68482970798418 15.999 3 O 0.50000000000000 0.50000000000000 0.68482970798418 15.999 4 O 0.50000000000000 0.00000000000000 0.68482970798418 15.999 5 O 0.00000000000000 0.50000000000000 0.31517029201582 15.999 6 O 0.50000000000000 0.00000000000000 0.31517029201582 15.999 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 8 As 0.33333333333333 0.66666666666667 0.79278568637086 74.922 9 As 0.66666666666667 0.33333333333333 0.79278568637086 74.922 10 As 0.66666666666667 0.33333333333333 0.20721431362914 74.922 11 As 0.33333333333333 0.66666666666667 0.20721431362914 74.922 12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.569987355046155 0.000000000000000 0.000000000000000 b -5.284993677523078 9.153877567150259 0.000000000000000 c 0.000000000000000 0.000000000000000 18.319984940000001 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.15758514600791 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.15758514600791 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.15758514600791 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.15758514600791 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.65758514600791 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.65758514600791 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.65758514600791 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.65758514600791 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.34241485399209 15.999 > 9 10 O 0.50000000000000 0.25000000000000 0.34241485399209 15.999 > 9 11 O 0.00000000000000 0.75000000000000 0.34241485399209 15.999 > 9 12 O 0.50000000000000 0.75000000000000 0.34241485399209 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.84241485399209 15.999 > 9 14 O 0.50000000000000 0.25000000000000 0.84241485399209 15.999 > 9 15 O 0.00000000000000 0.75000000000000 0.84241485399209 15.999 > 9 16 O 0.50000000000000 0.75000000000000 0.84241485399209 15.999 > 9 17 O 0.25000000000000 0.25000000000000 0.34241485399209 15.999 > 17 18 O 0.75000000000000 0.25000000000000 0.34241485399209 15.999 > 17 19 O 0.25000000000000 0.75000000000000 0.34241485399209 15.999 > 17 20 O 0.75000000000000 0.75000000000000 0.34241485399209 15.999 > 17 21 O 0.25000000000000 0.25000000000000 0.84241485399209 15.999 > 17 22 O 0.75000000000000 0.25000000000000 0.84241485399209 15.999 > 17 23 O 0.25000000000000 0.75000000000000 0.84241485399209 15.999 > 17 24 O 0.75000000000000 0.75000000000000 0.84241485399209 15.999 > 17 25 O 0.25000000000000 0.00000000000000 0.34241485399209 15.999 > 25 26 O 0.75000000000000 0.00000000000000 0.34241485399209 15.999 > 25 27 O 0.25000000000000 0.50000000000000 0.34241485399209 15.999 > 25 28 O 0.75000000000000 0.50000000000000 0.34241485399209 15.999 > 25 29 O 0.25000000000000 0.00000000000000 0.84241485399209 15.999 > 25 30 O 0.75000000000000 0.00000000000000 0.84241485399209 15.999 > 25 31 O 0.25000000000000 0.50000000000000 0.84241485399209 15.999 > 25 32 O 0.75000000000000 0.50000000000000 0.84241485399209 15.999 > 25 33 O 0.00000000000000 0.25000000000000 0.15758514600791 15.999 > 33 34 O 0.50000000000000 0.25000000000000 0.15758514600791 15.999 > 33 35 O 0.00000000000000 0.75000000000000 0.15758514600791 15.999 > 33 36 O 0.50000000000000 0.75000000000000 0.15758514600791 15.999 > 33 37 O 0.00000000000000 0.25000000000000 0.65758514600791 15.999 > 33 38 O 0.50000000000000 0.25000000000000 0.65758514600791 15.999 > 33 39 O 0.00000000000000 0.75000000000000 0.65758514600791 15.999 > 33 40 O 0.50000000000000 0.75000000000000 0.65758514600791 15.999 > 33 41 O 0.25000000000000 0.00000000000000 0.15758514600791 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.15758514600791 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.15758514600791 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.15758514600791 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.65758514600791 15.999 > 41 46 O 0.75000000000000 0.00000000000000 0.65758514600791 15.999 > 41 47 O 0.25000000000000 0.50000000000000 0.65758514600791 15.999 > 41 48 O 0.75000000000000 0.50000000000000 0.65758514600791 15.999 > 41 49 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 49 50 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 49 51 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 49 52 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 49 53 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 49 54 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 49 55 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 49 56 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 49 57 As 0.16666666666667 0.33333333333333 0.39639284318543 74.922 > 57 58 As 0.66666666666667 0.33333333333333 0.39639284318543 74.922 > 57 59 As 0.16666666666667 0.83333333333333 0.39639284318543 74.922 > 57 60 As 0.66666666666667 0.83333333333333 0.39639284318543 74.922 > 57 61 As 0.16666666666667 0.33333333333333 0.89639284318543 74.922 > 57 62 As 0.66666666666667 0.33333333333333 0.89639284318543 74.922 > 57 63 As 0.16666666666667 0.83333333333333 0.89639284318543 74.922 > 57 64 As 0.66666666666667 0.83333333333333 0.89639284318543 74.922 > 57 65 As 0.33333333333333 0.16666666666667 0.39639284318543 74.922 > 65 66 As 0.83333333333333 0.16666666666667 0.39639284318543 74.922 > 65 67 As 0.33333333333333 0.66666666666667 0.39639284318543 74.922 > 65 68 As 0.83333333333333 0.66666666666667 0.39639284318543 74.922 > 65 69 As 0.33333333333333 0.16666666666667 0.89639284318543 74.922 > 65 70 As 0.83333333333333 0.16666666666667 0.89639284318543 74.922 > 65 71 As 0.33333333333333 0.66666666666667 0.89639284318543 74.922 > 65 72 As 0.83333333333333 0.66666666666667 0.89639284318543 74.922 > 65 73 As 0.33333333333333 0.16666666666667 0.10360715681457 74.922 > 73 74 As 0.83333333333333 0.16666666666667 0.10360715681457 74.922 > 73 75 As 0.33333333333333 0.66666666666667 0.10360715681457 74.922 > 73 76 As 0.83333333333333 0.66666666666667 0.10360715681457 74.922 > 73 77 As 0.33333333333333 0.16666666666667 0.60360715681457 74.922 > 73 78 As 0.83333333333333 0.16666666666667 0.60360715681457 74.922 > 73 79 As 0.33333333333333 0.66666666666667 0.60360715681457 74.922 > 73 80 As 0.83333333333333 0.66666666666667 0.60360715681457 74.922 > 73 81 As 0.16666666666667 0.33333333333333 0.10360715681457 74.922 > 81 82 As 0.66666666666667 0.33333333333333 0.10360715681457 74.922 > 81 83 As 0.16666666666667 0.83333333333333 0.10360715681457 74.922 > 81 84 As 0.66666666666667 0.83333333333333 0.10360715681457 74.922 > 81 85 As 0.16666666666667 0.33333333333333 0.60360715681457 74.922 > 81 86 As 0.66666666666667 0.33333333333333 0.60360715681457 74.922 > 81 87 As 0.16666666666667 0.83333333333333 0.60360715681457 74.922 > 81 88 As 0.66666666666667 0.83333333333333 0.60360715681457 74.922 > 81 89 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 89 90 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 89 91 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 89 92 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 89 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 89 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 89 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 89 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.0190261 -0.0000000 0.0000000 0.0000000 5.0190261 0.0000000 0.0000000 0.0000000 3.1851271 -------------------------- Born effective charges -------------------------- 1 O -3.2404668 1.3422465 0.0000000 1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 2 O -3.2404668 -1.3422465 0.0000000 -1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 3 O -3.2404668 1.3422465 0.0000000 1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 4 O -0.9156276 -0.0000000 0.0000000 -0.0000000 -4.0154132 0.0000000 0.0000000 0.0000000 -1.2123518 5 O -3.2404668 -1.3422465 0.0000000 -1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 6 O -0.9156276 -0.0000000 0.0000000 -0.0000000 -4.0154132 0.0000000 0.0000000 0.0000000 -1.2123518 7 K 1.1876218 -0.0000000 0.0000000 -0.0000000 1.1876218 0.0000000 0.0000000 0.0000000 1.8327188 8 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 9 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 10 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 11 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 12 I -1.8541849 0.0000000 0.0000000 -0.0000000 -1.8541849 0.0000000 0.0000000 0.0000000 -0.9932900 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, 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: -0.00000025 (xzx) -0.00000025 (xzx) -0.00000025 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:19:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:19:14]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6/mmm (191) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.284993677523078 0.000000000000000 0.000000000000000 b -2.642496838761539 4.576938783575129 0.000000000000000 c 0.000000000000000 0.000000000000000 9.159992470000001 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.31517029201582 15.999 2 O 0.00000000000000 0.50000000000000 0.68482970798418 15.999 3 O 0.50000000000000 0.50000000000000 0.68482970798418 15.999 4 O 0.50000000000000 0.00000000000000 0.68482970798418 15.999 5 O 0.00000000000000 0.50000000000000 0.31517029201582 15.999 6 O 0.50000000000000 0.00000000000000 0.31517029201582 15.999 7 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 8 As 0.33333333333333 0.66666666666667 0.79278568637086 74.922 9 As 0.66666666666667 0.33333333333333 0.79278568637086 74.922 10 As 0.66666666666667 0.33333333333333 0.20721431362914 74.922 11 As 0.33333333333333 0.66666666666667 0.20721431362914 74.922 12 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.569987355046155 0.000000000000000 0.000000000000000 b -5.284993677523078 9.153877567150259 0.000000000000000 c 0.000000000000000 0.000000000000000 18.319984940000001 Atomic positions (fractional): 1 O 0.25000000000000 0.25000000000000 0.15758514600791 15.999 > 1 2 O 0.75000000000000 0.25000000000000 0.15758514600791 15.999 > 1 3 O 0.25000000000000 0.75000000000000 0.15758514600791 15.999 > 1 4 O 0.75000000000000 0.75000000000000 0.15758514600791 15.999 > 1 5 O 0.25000000000000 0.25000000000000 0.65758514600791 15.999 > 1 6 O 0.75000000000000 0.25000000000000 0.65758514600791 15.999 > 1 7 O 0.25000000000000 0.75000000000000 0.65758514600791 15.999 > 1 8 O 0.75000000000000 0.75000000000000 0.65758514600791 15.999 > 1 9 O 0.00000000000000 0.25000000000000 0.34241485399209 15.999 > 9 10 O 0.50000000000000 0.25000000000000 0.34241485399209 15.999 > 9 11 O 0.00000000000000 0.75000000000000 0.34241485399209 15.999 > 9 12 O 0.50000000000000 0.75000000000000 0.34241485399209 15.999 > 9 13 O 0.00000000000000 0.25000000000000 0.84241485399209 15.999 > 9 14 O 0.50000000000000 0.25000000000000 0.84241485399209 15.999 > 9 15 O 0.00000000000000 0.75000000000000 0.84241485399209 15.999 > 9 16 O 0.50000000000000 0.75000000000000 0.84241485399209 15.999 > 9 17 O 0.25000000000000 0.25000000000000 0.34241485399209 15.999 > 17 18 O 0.75000000000000 0.25000000000000 0.34241485399209 15.999 > 17 19 O 0.25000000000000 0.75000000000000 0.34241485399209 15.999 > 17 20 O 0.75000000000000 0.75000000000000 0.34241485399209 15.999 > 17 21 O 0.25000000000000 0.25000000000000 0.84241485399209 15.999 > 17 22 O 0.75000000000000 0.25000000000000 0.84241485399209 15.999 > 17 23 O 0.25000000000000 0.75000000000000 0.84241485399209 15.999 > 17 24 O 0.75000000000000 0.75000000000000 0.84241485399209 15.999 > 17 25 O 0.25000000000000 0.00000000000000 0.34241485399209 15.999 > 25 26 O 0.75000000000000 0.00000000000000 0.34241485399209 15.999 > 25 27 O 0.25000000000000 0.50000000000000 0.34241485399209 15.999 > 25 28 O 0.75000000000000 0.50000000000000 0.34241485399209 15.999 > 25 29 O 0.25000000000000 0.00000000000000 0.84241485399209 15.999 > 25 30 O 0.75000000000000 0.00000000000000 0.84241485399209 15.999 > 25 31 O 0.25000000000000 0.50000000000000 0.84241485399209 15.999 > 25 32 O 0.75000000000000 0.50000000000000 0.84241485399209 15.999 > 25 33 O 0.00000000000000 0.25000000000000 0.15758514600791 15.999 > 33 34 O 0.50000000000000 0.25000000000000 0.15758514600791 15.999 > 33 35 O 0.00000000000000 0.75000000000000 0.15758514600791 15.999 > 33 36 O 0.50000000000000 0.75000000000000 0.15758514600791 15.999 > 33 37 O 0.00000000000000 0.25000000000000 0.65758514600791 15.999 > 33 38 O 0.50000000000000 0.25000000000000 0.65758514600791 15.999 > 33 39 O 0.00000000000000 0.75000000000000 0.65758514600791 15.999 > 33 40 O 0.50000000000000 0.75000000000000 0.65758514600791 15.999 > 33 41 O 0.25000000000000 0.00000000000000 0.15758514600791 15.999 > 41 42 O 0.75000000000000 0.00000000000000 0.15758514600791 15.999 > 41 43 O 0.25000000000000 0.50000000000000 0.15758514600791 15.999 > 41 44 O 0.75000000000000 0.50000000000000 0.15758514600791 15.999 > 41 45 O 0.25000000000000 0.00000000000000 0.65758514600791 15.999 > 41 46 O 0.75000000000000 0.00000000000000 0.65758514600791 15.999 > 41 47 O 0.25000000000000 0.50000000000000 0.65758514600791 15.999 > 41 48 O 0.75000000000000 0.50000000000000 0.65758514600791 15.999 > 41 49 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 49 50 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 49 51 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 49 52 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 49 53 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 49 54 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 49 55 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 49 56 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 49 57 As 0.16666666666667 0.33333333333333 0.39639284318543 74.922 > 57 58 As 0.66666666666667 0.33333333333333 0.39639284318543 74.922 > 57 59 As 0.16666666666667 0.83333333333333 0.39639284318543 74.922 > 57 60 As 0.66666666666667 0.83333333333333 0.39639284318543 74.922 > 57 61 As 0.16666666666667 0.33333333333333 0.89639284318543 74.922 > 57 62 As 0.66666666666667 0.33333333333333 0.89639284318543 74.922 > 57 63 As 0.16666666666667 0.83333333333333 0.89639284318543 74.922 > 57 64 As 0.66666666666667 0.83333333333333 0.89639284318543 74.922 > 57 65 As 0.33333333333333 0.16666666666667 0.39639284318543 74.922 > 65 66 As 0.83333333333333 0.16666666666667 0.39639284318543 74.922 > 65 67 As 0.33333333333333 0.66666666666667 0.39639284318543 74.922 > 65 68 As 0.83333333333333 0.66666666666667 0.39639284318543 74.922 > 65 69 As 0.33333333333333 0.16666666666667 0.89639284318543 74.922 > 65 70 As 0.83333333333333 0.16666666666667 0.89639284318543 74.922 > 65 71 As 0.33333333333333 0.66666666666667 0.89639284318543 74.922 > 65 72 As 0.83333333333333 0.66666666666667 0.89639284318543 74.922 > 65 73 As 0.33333333333333 0.16666666666667 0.10360715681457 74.922 > 73 74 As 0.83333333333333 0.16666666666667 0.10360715681457 74.922 > 73 75 As 0.33333333333333 0.66666666666667 0.10360715681457 74.922 > 73 76 As 0.83333333333333 0.66666666666667 0.10360715681457 74.922 > 73 77 As 0.33333333333333 0.16666666666667 0.60360715681457 74.922 > 73 78 As 0.83333333333333 0.16666666666667 0.60360715681457 74.922 > 73 79 As 0.33333333333333 0.66666666666667 0.60360715681457 74.922 > 73 80 As 0.83333333333333 0.66666666666667 0.60360715681457 74.922 > 73 81 As 0.16666666666667 0.33333333333333 0.10360715681457 74.922 > 81 82 As 0.66666666666667 0.33333333333333 0.10360715681457 74.922 > 81 83 As 0.16666666666667 0.83333333333333 0.10360715681457 74.922 > 81 84 As 0.66666666666667 0.83333333333333 0.10360715681457 74.922 > 81 85 As 0.16666666666667 0.33333333333333 0.60360715681457 74.922 > 81 86 As 0.66666666666667 0.33333333333333 0.60360715681457 74.922 > 81 87 As 0.16666666666667 0.83333333333333 0.60360715681457 74.922 > 81 88 As 0.66666666666667 0.83333333333333 0.60360715681457 74.922 > 81 89 I 0.00000000000000 0.00000000000000 0.00000000000000 126.904 > 89 90 I 0.50000000000000 0.00000000000000 0.00000000000000 126.904 > 89 91 I 0.00000000000000 0.50000000000000 0.00000000000000 126.904 > 89 92 I 0.50000000000000 0.50000000000000 0.00000000000000 126.904 > 89 93 I 0.00000000000000 0.00000000000000 0.50000000000000 126.904 > 89 94 I 0.50000000000000 0.00000000000000 0.50000000000000 126.904 > 89 95 I 0.00000000000000 0.50000000000000 0.50000000000000 126.904 > 89 96 I 0.50000000000000 0.50000000000000 0.50000000000000 126.904 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.0190261 -0.0000000 0.0000000 0.0000000 5.0190261 0.0000000 0.0000000 0.0000000 3.1851271 -------------------------- Born effective charges -------------------------- 1 O -3.2404668 1.3422465 0.0000000 1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 2 O -3.2404668 -1.3422465 0.0000000 -1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 3 O -3.2404668 1.3422465 0.0000000 1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 4 O -0.9156276 -0.0000000 0.0000000 -0.0000000 -4.0154132 0.0000000 0.0000000 0.0000000 -1.2123518 5 O -3.2404668 -1.3422465 0.0000000 -1.3422465 -1.6905740 0.0000000 0.0000000 0.0000000 -1.2123518 6 O -0.9156276 -0.0000000 0.0000000 -0.0000000 -4.0154132 0.0000000 0.0000000 0.0000000 -1.2123518 7 K 1.1876218 -0.0000000 0.0000000 -0.0000000 1.1876218 0.0000000 0.0000000 0.0000000 1.8327188 8 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 9 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 10 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 11 As 3.8649213 -0.0000000 0.0000000 -0.0000000 3.8649213 0.0000000 0.0000000 0.0000000 1.6086705 12 I -1.8541849 0.0000000 0.0000000 -0.0000000 -1.8541849 0.0000000 0.0000000 0.0000000 -0.9932900 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000025 (xzx) -0.00000025 (xzx) -0.00000025 (xxz) 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 ... [ 11 11 5 ] 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: 0.69, Number of G-points: 301, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 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 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.272 ( 0.000 0.000 0.000) 0.000 3.224 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.006 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 6.372 ( 0.000 0.000 0.000) 0.000 6.641 ( 0.000 0.000 0.000) 0.000 8.451 ( 0.000 0.000 0.000) 0.000 8.451 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 0.000 0.000) 0.000 15.205 ( 0.000 0.000 0.000) 0.000 15.205 ( 0.000 0.000 0.000) 0.000 15.514 ( 0.000 0.000 0.000) 0.000 15.514 ( 0.000 0.000 0.000) 0.000 15.806 ( 0.000 0.000 0.000) 0.000 15.806 ( 0.000 0.000 0.000) 0.000 15.809 ( 0.000 0.000 0.000) 0.000 15.809 ( 0.000 0.000 0.000) 0.000 18.388 ( 0.000 0.000 0.000) 0.000 19.611 ( 0.000 0.000 0.000) 0.000 22.362 ( 0.000 0.000 0.000) 0.000 22.596 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.09 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.255 ( 13.367 7.718 0.000) 15.435 0.532 ( 18.265 10.545 0.000) 21.090 1.071 ( 36.943 21.329 0.000) 42.658 1.311 ( 6.689 3.862 0.000) 7.724 1.589 ( 15.612 9.013 0.000) 18.027 1.696 ( -0.091 -0.053 0.000) 0.106 1.876 ( 21.883 12.634 0.000) 25.268 1.941 ( -2.150 -1.241 0.000) 2.482 2.228 ( -1.326 -0.765 0.000) 1.531 2.288 ( 7.182 4.146 0.000) 8.293 2.509 ( 24.778 14.306 0.000) 28.612 2.542 ( 10.915 6.302 0.000) 12.603 2.569 ( 25.118 14.502 0.000) 29.003 3.116 ( -8.511 -4.914 0.000) 9.828 4.872 ( -11.127 -6.424 0.000) 12.849 4.951 ( -9.402 -5.428 0.000) 10.857 5.008 ( 0.275 0.159 0.000) 0.317 5.071 ( 0.678 0.392 0.000) 0.783 6.408 ( 2.710 1.565 0.000) 3.129 6.665 ( 1.691 0.977 0.000) 1.953 8.388 ( -5.507 -3.179 0.000) 6.359 8.390 ( -5.568 -3.214 0.000) 6.429 8.516 ( 4.428 2.557 0.000) 5.113 9.210 ( -1.855 -1.071 0.000) 2.142 15.212 ( 0.653 0.377 0.000) 0.754 15.268 ( 5.609 3.238 0.000) 6.476 15.516 ( 0.211 0.122 0.000) 0.243 15.598 ( 7.171 4.140 0.000) 8.280 15.823 ( 1.375 0.794 0.000) 1.588 15.830 ( 1.680 0.970 0.000) 1.940 16.204 ( 32.663 18.858 0.000) 37.716 18.325 ( -5.332 -3.078 0.000) 6.157 19.354 ( -16.514 -9.534 0.000) 19.069 20.036 ( 8.614 4.973 0.000) 9.947 22.329 ( -2.935 -1.695 0.000) 3.389 22.564 ( -2.676 -1.545 0.000) 3.090 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.18 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 16.503 9.528 0.000) 19.056 0.834 ( 9.317 5.379 0.000) 10.759 1.402 ( 1.542 0.890 0.000) 1.780 1.566 ( 8.619 4.976 0.000) 9.952 1.669 ( -0.215 -0.124 0.000) 0.248 1.698 ( 0.381 0.220 0.000) 0.440 1.870 ( -2.279 -1.316 0.000) 2.632 2.178 ( -3.097 -1.788 0.000) 3.576 2.413 ( 3.099 1.789 0.000) 3.579 2.742 ( 38.298 22.111 0.000) 44.223 2.895 ( -5.522 -3.188 0.000) 6.376 3.141 ( 37.633 21.727 0.000) 43.455 3.272 ( 38.791 22.396 0.000) 44.792 3.326 ( 38.331 22.130 0.000) 44.261 4.525 ( -18.559 -10.715 0.000) 21.430 4.657 ( -15.723 -9.078 0.000) 18.156 5.020 ( 0.806 0.465 0.000) 0.930 5.095 ( 1.464 0.845 0.000) 1.691 6.467 ( 1.656 0.956 0.000) 1.913 6.687 ( -0.499 -0.288 0.000) 0.576 8.198 ( -11.086 -6.401 0.000) 12.801 8.199 ( -10.914 -6.301 0.000) 12.602 8.607 ( 2.904 1.676 0.000) 3.353 9.158 ( -2.332 -1.346 0.000) 2.693 15.237 ( 1.541 0.890 0.000) 1.780 15.456 ( 10.452 6.034 0.000) 12.069 15.528 ( 0.878 0.507 0.000) 1.014 15.831 ( 12.826 7.405 0.000) 14.810 15.863 ( 1.932 1.115 0.000) 2.230 15.878 ( 2.341 1.352 0.000) 2.704 17.166 ( 47.675 27.525 0.000) 55.051 18.154 ( -9.075 -5.239 0.000) 10.479 18.937 ( -19.243 -11.110 0.000) 22.220 20.205 ( 6.038 3.486 0.000) 6.972 22.224 ( -6.355 -3.669 0.000) 7.338 22.479 ( -4.554 -2.629 0.000) 5.258 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.27 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 17.935 10.355 0.000) 20.709 1.014 ( 7.225 4.171 0.000) 8.343 1.407 ( -0.679 -0.392 0.000) 0.784 1.649 ( -1.440 -0.831 0.000) 1.663 1.650 ( 2.256 1.302 0.000) 2.605 1.715 ( 1.064 0.615 0.000) 1.229 1.858 ( 0.200 0.116 0.000) 0.231 2.081 ( -5.440 -3.141 0.000) 6.281 2.474 ( 2.650 1.530 0.000) 3.060 2.644 ( -8.991 -5.191 0.000) 10.382 3.744 ( 40.815 23.565 0.000) 47.130 4.033 ( 37.526 21.666 0.000) 43.331 4.051 ( -21.735 -12.548 0.000) 25.097 4.180 ( 38.464 22.207 0.000) 44.415 4.227 ( 38.440 22.193 0.000) 44.386 4.252 ( -18.964 -10.949 0.000) 21.898 5.054 ( 2.755 1.591 0.000) 3.181 5.145 ( 3.245 1.873 0.000) 3.747 6.454 ( -3.306 -1.909 0.000) 3.817 6.619 ( -5.724 -3.305 0.000) 6.609 7.883 ( -16.365 -9.448 0.000) 18.897 7.889 ( -16.044 -9.263 0.000) 18.526 8.645 ( 0.671 0.388 0.000) 0.775 9.114 ( -1.360 -0.785 0.000) 1.571 15.282 ( 2.295 1.325 0.000) 2.650 15.556 ( 1.553 0.897 0.000) 1.794 15.731 ( 13.126 7.578 0.000) 15.156 15.904 ( 1.571 0.907 0.000) 1.814 15.930 ( 2.005 1.157 0.000) 2.315 16.167 ( 16.003 9.239 0.000) 18.479 17.845 ( -8.959 -5.172 0.000) 10.345 18.340 ( 44.021 25.416 0.000) 50.832 18.492 ( -19.197 -11.083 0.000) 22.166 20.315 ( 3.642 2.103 0.000) 4.205 22.033 ( -10.320 -5.959 0.000) 11.917 22.366 ( -4.991 -2.882 0.000) 5.763 ======================= Grid point 4 (5/48) ======================= q-point: ( 0.36 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 8.473 4.892 0.000) 9.784 1.385 ( -1.052 -0.607 0.000) 1.215 1.402 ( 15.549 8.977 0.000) 17.954 1.620 ( 0.647 0.373 0.000) 0.747 1.741 ( 1.065 0.615 0.000) 1.230 1.745 ( 5.741 3.315 0.000) 6.630 1.855 ( -0.128 -0.074 0.000) 0.148 1.928 ( -7.758 -4.479 0.000) 8.959 2.462 ( -7.399 -4.272 0.000) 8.544 2.548 ( 4.018 2.320 0.000) 4.639 3.541 ( -20.664 -11.931 0.000) 23.861 3.794 ( -19.725 -11.389 0.000) 22.777 4.633 ( 35.448 20.466 0.000) 40.932 4.832 ( 31.209 18.019 0.000) 36.037 4.857 ( 13.584 7.843 0.000) 15.685 4.937 ( 16.754 9.673 0.000) 19.346 5.281 ( 23.177 13.381 0.000) 26.763 5.349 ( 20.344 11.746 0.000) 23.491 6.295 ( -10.864 -6.272 0.000) 12.545 6.419 ( -11.606 -6.701 0.000) 13.402 7.455 ( -20.607 -11.897 0.000) 23.794 7.470 ( -20.163 -11.641 0.000) 23.282 8.651 ( 0.018 0.011 0.000) 0.021 9.097 ( -0.246 -0.142 0.000) 0.284 15.336 ( 2.222 1.283 0.000) 2.565 15.594 ( 1.587 0.916 0.000) 1.833 15.932 ( 0.792 0.457 0.000) 0.914 15.966 ( 1.169 0.675 0.000) 1.350 16.037 ( 12.984 7.497 0.000) 14.993 16.542 ( 16.107 9.299 0.000) 18.598 17.568 ( -12.558 -7.251 0.000) 14.501 18.071 ( -17.155 -9.904 0.000) 19.808 19.312 ( 37.601 21.709 0.000) 43.418 20.376 ( 1.794 1.036 0.000) 2.071 21.754 ( -13.653 -7.883 0.000) 15.766 22.262 ( -3.810 -2.200 0.000) 4.399 ======================= Grid point 5 (6/48) ======================= q-point: ( 0.45 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( -0.465 -0.268 0.000) 0.537 1.387 ( 7.266 4.195 0.000) 8.391 1.519 ( -0.447 -0.258 0.000) 0.516 1.743 ( -6.215 -3.588 0.000) 7.177 1.761 ( -0.337 -0.194 0.000) 0.389 1.816 ( 0.134 0.078 0.000) 0.155 1.872 ( 15.593 9.003 0.000) 18.005 1.908 ( 3.564 2.058 0.000) 4.115 2.263 ( -10.542 -6.087 0.000) 12.173 2.655 ( 4.396 2.538 0.000) 5.076 3.175 ( -9.212 -5.319 0.000) 10.637 3.407 ( -11.496 -6.637 0.000) 13.275 4.969 ( 1.196 0.691 0.000) 1.381 5.083 ( 1.634 0.944 0.000) 1.887 5.353 ( 26.244 15.152 0.000) 30.304 5.441 ( 20.063 11.584 0.000) 23.167 5.889 ( 21.439 12.378 0.000) 24.755 5.925 ( 20.885 12.058 0.000) 24.116 5.957 ( -17.806 -10.280 0.000) 20.560 6.110 ( -13.569 -7.834 0.000) 15.668 6.987 ( -17.080 -9.861 0.000) 19.722 7.013 ( -16.643 -9.609 0.000) 19.217 8.651 ( 0.002 0.001 0.000) 0.002 9.096 ( 0.069 0.040 0.000) 0.080 15.374 ( 0.948 0.547 0.000) 1.095 15.622 ( 0.688 0.397 0.000) 0.794 15.942 ( 0.189 0.109 0.000) 0.218 15.983 ( 0.349 0.201 0.000) 0.403 16.282 ( 6.800 3.926 0.000) 7.852 16.859 ( 9.483 5.475 0.000) 10.950 17.329 ( -6.710 -3.874 0.000) 7.748 17.743 ( -9.652 -5.573 0.000) 11.145 19.979 ( 17.759 10.253 0.000) 20.506 20.401 ( 0.510 0.294 0.000) 0.589 21.459 ( -9.580 -5.531 0.000) 11.062 22.201 ( -1.416 -0.817 0.000) 1.635 ======================= Grid point 12 (7/48) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 8.808 15.255 0.000) 17.615 0.985 ( 12.674 21.951 0.000) 25.347 1.456 ( 8.806 15.253 0.000) 17.612 1.653 ( 0.592 1.025 0.000) 1.183 1.658 ( 11.750 20.352 0.000) 23.500 1.699 ( 0.198 0.344 0.000) 0.397 1.885 ( -2.017 -3.493 0.000) 4.033 2.216 ( 13.676 23.688 0.000) 27.353 2.296 ( 2.315 4.011 0.000) 4.631 2.382 ( 2.768 4.795 0.000) 5.537 2.593 ( 7.359 12.747 0.000) 14.719 2.947 ( -5.738 -9.938 0.000) 11.476 3.129 ( 24.670 42.730 0.000) 49.340 3.280 ( 26.151 45.296 0.000) 52.303 4.620 ( -10.431 -18.066 0.000) 20.861 4.708 ( -9.579 -16.592 0.000) 19.158 5.029 ( 0.973 1.685 0.000) 1.946 5.124 ( 1.789 3.098 0.000) 3.577 6.452 ( 1.214 2.103 0.000) 2.429 6.684 ( 0.045 0.077 0.000) 0.089 8.276 ( -4.778 -8.276 0.000) 9.556 8.283 ( -4.323 -7.488 0.000) 8.646 8.574 ( 1.358 2.352 0.000) 2.716 9.155 ( -2.362 -4.091 0.000) 4.723 15.244 ( 1.266 2.193 0.000) 2.533 15.374 ( 4.631 8.022 0.000) 9.263 15.553 ( 1.161 2.011 0.000) 2.322 15.697 ( 3.993 6.916 0.000) 7.985 15.861 ( 1.605 2.780 0.000) 3.210 15.891 ( 3.070 5.317 0.000) 6.139 16.874 ( 26.233 45.436 0.000) 52.465 18.208 ( -4.881 -8.455 0.000) 9.762 19.056 ( -10.793 -18.694 0.000) 21.586 20.173 ( 4.334 7.507 0.000) 8.668 22.260 ( -3.115 -5.395 0.000) 6.230 22.500 ( -2.754 -4.769 0.000) 5.507 ======================= Grid point 13 (8/48) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 13.543 13.758 0.000) 19.306 1.268 ( -4.388 25.429 0.000) 25.805 1.627 ( 2.240 1.720 0.000) 2.824 1.649 ( -1.066 0.419 0.000) 1.145 1.712 ( 0.550 1.179 0.000) 1.301 1.846 ( 0.341 -0.802 0.000) 0.871 1.864 ( -17.847 36.812 0.000) 40.910 2.289 ( -12.700 15.318 0.000) 19.898 2.447 ( 1.941 1.606 0.000) 2.519 2.720 ( -6.153 -8.066 0.000) 10.145 2.965 ( 49.250 3.507 0.000) 49.375 3.182 ( 47.285 -0.304 0.000) 47.286 4.048 ( 27.085 45.763 0.000) 53.177 4.192 ( -15.239 -21.558 0.000) 26.401 4.207 ( 22.651 44.707 0.000) 50.117 4.338 ( -8.651 -17.492 0.000) 19.514 5.070 ( 0.536 4.201 0.000) 4.235 5.185 ( -0.072 6.456 0.000) 6.457 6.460 ( -0.987 -2.502 0.000) 2.689 6.638 ( -2.946 -5.547 0.000) 6.281 8.056 ( -11.646 -7.724 0.000) 13.975 8.082 ( -11.787 -5.472 0.000) 12.996 8.594 ( 1.713 -3.241 0.000) 3.666 9.069 ( -0.404 -7.432 0.000) 7.442 15.288 ( 0.589 3.646 0.000) 3.693 15.585 ( -0.779 4.534 0.000) 4.601 15.588 ( 10.444 7.758 0.000) 13.010 15.838 ( 6.779 -0.467 0.000) 6.795 15.923 ( 1.171 4.719 0.000) 4.862 16.067 ( 8.354 11.754 0.000) 14.421 17.815 ( 21.208 23.741 0.000) 31.834 18.062 ( 7.305 7.809 0.000) 10.693 18.654 ( -14.797 -16.551 0.000) 22.202 20.310 ( 3.145 6.849 0.000) 7.536 22.110 ( -6.733 -7.896 0.000) 10.377 22.384 ( -3.659 -6.832 0.000) 7.750 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 15.689 11.605 0.000) 19.515 1.416 ( -5.326 23.270 0.000) 23.872 1.625 ( -1.279 -0.791 0.000) 1.503 1.679 ( 3.765 1.678 0.000) 4.122 1.741 ( 1.052 1.824 0.000) 2.106 1.845 ( 0.084 -1.373 0.000) 1.376 1.879 ( -23.648 40.163 0.000) 46.608 2.190 ( -18.083 18.413 0.000) 25.807 2.503 ( 3.075 1.459 0.000) 3.403 2.536 ( -6.454 -5.315 0.000) 8.361 3.664 ( -12.154 -22.506 0.000) 25.578 3.867 ( -5.464 -22.613 0.000) 23.264 3.905 ( 47.854 0.155 0.000) 47.854 4.055 ( 43.206 -3.437 0.000) 43.343 4.878 ( 14.920 32.825 0.000) 36.057 5.064 ( 15.046 40.250 0.000) 42.970 5.184 ( 9.109 15.483 0.000) 17.964 5.277 ( 5.520 12.603 0.000) 13.758 6.342 ( -5.860 -10.297 0.000) 11.848 6.459 ( -6.863 -13.514 0.000) 15.157 7.721 ( -18.977 -6.374 0.000) 20.019 7.764 ( -19.974 -3.349 0.000) 20.253 8.581 ( 3.000 -6.852 0.000) 7.480 9.008 ( 3.391 -9.772 0.000) 10.344 15.338 ( 0.753 3.825 0.000) 3.898 15.622 ( -0.706 5.296 0.000) 5.343 15.851 ( 10.207 5.378 0.000) 11.537 15.914 ( 3.878 -1.727 0.000) 4.245 16.004 ( 2.175 8.350 0.000) 8.628 16.385 ( 13.674 11.829 0.000) 18.080 17.679 ( -10.609 -10.738 0.000) 15.095 18.237 ( -15.490 -14.177 0.000) 20.998 18.936 ( 35.803 32.502 0.000) 48.356 20.414 ( 0.311 7.929 0.000) 7.935 21.869 ( -10.484 -10.645 0.000) 14.941 22.252 ( -2.316 -8.668 0.000) 8.972 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 3.138 1.827 0.000) 3.631 1.569 ( -0.746 18.128 0.000) 18.143 1.689 ( 12.464 7.261 0.000) 14.425 1.754 ( 1.208 1.378 0.000) 1.832 1.802 ( 1.407 1.150 0.000) 1.817 1.832 ( 3.655 -1.789 0.000) 4.069 1.868 ( -24.431 41.359 0.000) 48.035 2.045 ( -22.346 23.730 0.000) 32.595 2.373 ( -8.156 -4.579 0.000) 9.353 2.589 ( 5.073 1.693 0.000) 5.348 3.210 ( -10.185 -20.161 0.000) 22.588 3.454 ( -10.291 -20.533 0.000) 22.967 4.725 ( 41.159 0.454 0.000) 41.161 4.804 ( 39.533 -2.420 0.000) 39.607 5.090 ( 0.988 8.479 0.000) 8.537 5.271 ( -1.873 10.364 0.000) 10.532 5.795 ( 18.699 32.251 0.000) 37.279 5.873 ( 17.416 34.545 0.000) 38.687 6.047 ( -10.868 -18.425 0.000) 21.392 6.142 ( -9.304 -21.117 0.000) 23.075 7.291 ( -23.745 -4.408 0.000) 24.151 7.345 ( -24.794 -1.525 0.000) 24.841 8.569 ( 4.272 -8.120 0.000) 9.175 8.987 ( 5.733 -10.708 0.000) 12.146 15.383 ( 0.262 3.161 0.000) 3.172 15.660 ( -1.273 5.416 0.000) 5.564 15.946 ( 2.333 -2.344 0.000) 3.307 15.965 ( 0.209 3.567 0.000) 3.574 16.213 ( 8.333 9.587 0.000) 12.702 16.733 ( 13.036 9.648 0.000) 16.218 17.396 ( -8.926 -9.913 0.000) 13.339 17.859 ( -12.847 -11.261 0.000) 17.084 19.754 ( 25.753 22.040 0.000) 33.897 20.478 ( -2.853 9.277 0.000) 9.706 21.556 ( -11.512 -12.057 0.000) 16.670 22.147 ( 0.967 -9.494 0.000) 9.543 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.096 -0.166 0.000) 0.192 1.706 ( -0.179 0.310 0.000) 0.358 1.763 ( -3.770 6.530 0.000) 7.540 1.770 ( -0.687 1.191 0.000) 1.375 1.859 ( -24.455 42.358 0.000) 48.910 1.890 ( -0.218 0.377 0.000) 0.436 1.953 ( -17.208 29.805 0.000) 34.416 1.973 ( 0.924 -1.600 0.000) 1.848 2.183 ( -0.700 1.212 0.000) 1.400 2.668 ( 0.808 -1.400 0.000) 1.616 3.009 ( 6.138 -10.632 0.000) 12.276 3.224 ( 5.854 -10.140 0.000) 11.708 5.035 ( -2.959 5.124 0.000) 5.917 5.170 ( -3.593 6.224 0.000) 7.187 5.364 ( 8.776 -15.201 0.000) 17.553 5.373 ( 9.055 -15.684 0.000) 18.111 5.667 ( 6.996 -12.118 0.000) 13.993 5.851 ( 7.737 -13.400 0.000) 15.473 6.235 ( -9.448 16.365 0.000) 18.897 6.287 ( -10.275 17.798 0.000) 20.551 6.968 ( -4.763 8.249 0.000) 9.526 7.032 ( -6.228 10.787 0.000) 12.456 8.566 ( 4.797 -8.308 0.000) 9.593 8.984 ( 6.326 -10.956 0.000) 12.651 15.403 ( -1.215 2.104 0.000) 2.429 15.677 ( -2.787 4.827 0.000) 5.573 15.954 ( 1.656 -2.869 0.000) 3.313 15.982 ( -2.094 3.627 0.000) 4.188 16.356 ( -1.985 3.439 0.000) 3.971 16.930 ( -0.826 1.430 0.000) 1.651 17.249 ( 2.282 -3.952 0.000) 4.564 17.657 ( 1.607 -2.783 0.000) 3.214 20.130 ( -2.702 4.680 0.000) 5.404 20.499 ( -5.348 9.263 0.000) 10.696 21.352 ( 2.749 -4.761 0.000) 5.497 22.107 ( 4.879 -8.450 0.000) 9.758 ======================= Grid point 25 (12/48) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 9.136 15.824 0.000) 18.272 1.571 ( 3.939 6.823 0.000) 7.879 1.632 ( -0.878 -1.521 0.000) 1.756 1.654 ( 0.999 1.730 0.000) 1.998 1.744 ( 1.156 2.003 0.000) 2.312 1.836 ( -0.405 -0.701 0.000) 0.809 2.482 ( 1.179 2.042 0.000) 2.358 2.566 ( -3.984 -6.900 0.000) 7.967 2.594 ( 14.476 25.073 0.000) 28.952 2.726 ( 10.465 18.126 0.000) 20.930 3.145 ( 13.153 22.781 0.000) 26.305 3.307 ( 11.216 19.426 0.000) 22.432 3.705 ( -14.975 -25.938 0.000) 29.951 3.883 ( -13.124 -22.731 0.000) 26.247 4.917 ( 20.831 36.080 0.000) 41.662 5.127 ( 24.485 42.410 0.000) 48.970 5.195 ( 7.015 12.150 0.000) 14.029 5.320 ( 4.202 7.279 0.000) 8.405 6.335 ( -6.152 -10.655 0.000) 12.304 6.443 ( -8.212 -14.224 0.000) 16.424 7.883 ( -5.937 -10.284 0.000) 11.875 7.957 ( -4.696 -8.134 0.000) 9.392 8.493 ( -3.517 -6.092 0.000) 7.034 8.895 ( -5.169 -8.954 0.000) 10.339 15.359 ( 1.846 3.197 0.000) 3.692 15.676 ( 2.359 4.085 0.000) 4.717 15.779 ( 6.424 11.126 0.000) 12.847 15.849 ( 0.842 1.459 0.000) 1.685 16.034 ( 3.674 6.364 0.000) 7.349 16.324 ( 8.241 14.274 0.000) 16.482 17.717 ( -7.583 -13.134 0.000) 15.165 18.303 ( -10.601 -18.361 0.000) 21.202 18.780 ( 24.619 42.641 0.000) 49.237 20.463 ( 4.725 8.185 0.000) 9.451 21.906 ( -7.333 -12.701 0.000) 14.666 22.219 ( -5.444 -9.430 0.000) 10.889 ======================= Grid point 26 (13/48) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 9.235 9.435 0.000) 13.203 1.615 ( 1.973 1.525 0.000) 2.494 1.648 ( 0.901 3.259 0.000) 3.381 1.718 ( 3.974 1.812 0.000) 4.367 1.788 ( 0.829 3.087 0.000) 3.196 1.810 ( -0.820 -1.570 0.000) 1.771 2.445 ( -4.579 -3.625 0.000) 5.840 2.533 ( 2.847 1.676 0.000) 3.304 2.779 ( -23.611 43.811 0.000) 49.768 2.848 ( -23.334 40.016 0.000) 46.322 3.183 ( -14.961 -21.736 0.000) 26.387 3.422 ( -12.687 -19.193 0.000) 23.008 3.906 ( 49.894 0.507 0.000) 49.897 3.992 ( 47.043 -2.396 0.000) 47.104 5.190 ( 0.166 7.720 0.000) 7.722 5.430 ( -0.762 10.118 0.000) 10.146 5.809 ( 20.455 36.913 0.000) 42.202 5.920 ( 19.798 37.586 0.000) 42.481 6.025 ( -10.972 -21.553 0.000) 24.185 6.079 ( -11.192 -24.473 0.000) 26.911 7.621 ( -16.337 -4.651 0.000) 16.986 7.721 ( -17.077 -2.442 0.000) 17.251 8.389 ( 2.358 -11.706 0.000) 11.941 8.753 ( 2.947 -14.768 0.000) 15.059 15.414 ( 0.668 3.478 0.000) 3.542 15.743 ( -0.416 6.223 0.000) 6.237 15.879 ( 2.298 -1.593 0.000) 2.796 15.978 ( 4.299 7.003 0.000) 8.217 16.197 ( 6.027 11.038 0.000) 12.576 16.631 ( 11.118 13.058 0.000) 17.150 17.435 ( -9.012 -13.608 0.000) 16.322 17.940 ( -11.599 -15.629 0.000) 19.463 19.580 ( 24.088 31.557 0.000) 39.700 20.622 ( 1.228 12.658 0.000) 12.718 21.609 ( -10.535 -15.519 0.000) 18.757 22.030 ( -2.641 -13.365 0.000) 13.623 ======================= Grid point 27 (14/48) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -0.151 -0.515 0.000) 0.536 1.687 ( 1.605 0.062 0.000) 1.606 1.755 ( 0.903 -3.586 0.000) 3.698 1.809 ( -0.329 3.284 0.000) 3.300 1.843 ( 2.120 1.321 0.000) 2.498 1.855 ( 12.592 8.751 0.000) 15.334 2.289 ( -10.054 -3.507 0.000) 10.648 2.612 ( 3.689 1.216 0.000) 3.884 2.764 ( -6.121 3.637 0.000) 7.120 2.840 ( -25.302 45.051 0.000) 51.670 2.841 ( -22.650 25.897 0.000) 34.404 3.066 ( -6.358 -15.116 0.000) 16.399 4.731 ( 43.458 -0.081 0.000) 43.458 4.761 ( 42.370 -2.169 0.000) 42.425 5.216 ( -5.970 2.841 0.000) 6.612 5.383 ( -14.664 -7.630 0.000) 16.531 5.543 ( -11.667 -28.119 0.000) 30.443 5.678 ( -2.816 -15.992 0.000) 16.238 6.447 ( 10.779 30.053 0.000) 31.927 6.535 ( 9.171 30.757 0.000) 32.096 7.254 ( -20.170 -0.271 0.000) 20.171 7.358 ( -20.913 1.572 0.000) 20.972 8.344 ( 6.869 -13.798 0.000) 15.413 8.698 ( 8.678 -17.229 0.000) 19.291 15.447 ( -0.643 2.920 0.000) 2.990 15.785 ( -2.195 6.399 0.000) 6.765 15.890 ( 1.716 -2.831 0.000) 3.310 16.060 ( -0.967 5.149 0.000) 5.239 16.416 ( 3.437 10.904 0.000) 11.433 16.924 ( 7.158 9.646 0.000) 12.011 17.181 ( -3.589 -11.632 0.000) 12.173 17.628 ( -6.280 -11.824 0.000) 13.389 20.171 ( 11.327 19.866 0.000) 22.869 20.734 ( -5.482 16.101 0.000) 17.008 21.282 ( -6.236 -15.205 0.000) 16.434 21.893 ( 4.462 -15.741 0.000) 16.362 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( -0.158 -0.273 0.000) 0.316 1.670 ( 0.166 0.288 0.000) 0.333 1.720 ( -0.903 -1.564 0.000) 1.806 1.783 ( 7.908 13.698 0.000) 15.817 1.819 ( 1.508 2.613 0.000) 3.017 1.848 ( 1.290 2.233 0.000) 2.579 2.387 ( -1.652 -2.861 0.000) 3.304 2.577 ( 1.738 3.011 0.000) 3.477 2.648 ( -12.810 -22.188 0.000) 25.620 2.978 ( -8.595 -14.887 0.000) 17.189 3.645 ( 13.868 24.020 0.000) 27.736 3.670 ( 12.427 21.524 0.000) 24.853 4.029 ( 12.547 21.732 0.000) 25.094 4.067 ( 11.215 19.426 0.000) 22.431 5.307 ( 2.305 3.992 0.000) 4.610 5.488 ( -18.254 -31.617 0.000) 36.508 5.502 ( -18.807 -32.575 0.000) 37.615 5.602 ( 3.555 6.157 0.000) 7.110 6.499 ( 18.054 31.271 0.000) 36.108 6.606 ( 17.908 31.018 0.000) 35.816 7.481 ( -6.313 -10.935 0.000) 12.627 7.603 ( -6.228 -10.787 0.000) 12.455 8.169 ( -5.080 -8.798 0.000) 10.159 8.484 ( -6.026 -10.438 0.000) 12.053 15.469 ( 1.152 1.995 0.000) 2.304 15.845 ( 2.125 3.680 0.000) 4.249 15.855 ( -0.431 -0.747 0.000) 0.863 16.096 ( 2.479 4.294 0.000) 4.959 16.444 ( 7.706 13.348 0.000) 15.413 16.905 ( 8.214 14.227 0.000) 16.428 17.152 ( -8.274 -14.331 0.000) 16.548 17.626 ( -8.984 -15.560 0.000) 17.968 20.167 ( 15.553 26.939 0.000) 31.106 20.896 ( 8.127 14.077 0.000) 16.255 21.261 ( -10.929 -18.930 0.000) 21.858 21.743 ( -8.408 -14.563 0.000) 16.816 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 0.159 -0.276 0.000) 0.318 1.677 ( 0.244 -0.422 0.000) 0.488 1.696 ( 1.098 -1.902 0.000) 2.196 1.862 ( -0.454 0.785 0.000) 0.907 1.864 ( -0.863 1.494 0.000) 1.725 2.027 ( -4.357 7.546 0.000) 8.714 2.249 ( -0.144 0.249 0.000) 0.288 2.427 ( 8.201 -14.205 0.000) 16.403 2.639 ( -1.105 1.913 0.000) 2.209 2.785 ( 4.956 -8.584 0.000) 9.912 3.780 ( -25.464 44.105 0.000) 50.928 3.787 ( -24.943 43.203 0.000) 49.886 4.658 ( 10.037 -17.385 0.000) 20.075 4.659 ( 9.921 -17.183 0.000) 19.842 4.863 ( 10.969 -18.998 0.000) 21.937 4.879 ( 11.718 -20.295 0.000) 23.435 5.352 ( -0.829 1.436 0.000) 1.658 5.669 ( -1.701 2.946 0.000) 3.401 6.937 ( -9.598 16.624 0.000) 19.195 7.041 ( -10.147 17.574 0.000) 20.293 7.247 ( 0.593 -1.027 0.000) 1.186 7.368 ( 0.673 -1.165 0.000) 1.345 8.080 ( 5.731 -9.927 0.000) 11.463 8.380 ( 6.642 -11.505 0.000) 13.284 15.490 ( -0.682 1.182 0.000) 1.364 15.848 ( 0.690 -1.196 0.000) 1.381 15.883 ( -1.615 2.798 0.000) 3.231 16.139 ( -1.304 2.259 0.000) 2.608 16.639 ( -6.156 10.662 0.000) 12.312 16.948 ( 6.271 -10.861 0.000) 12.541 17.116 ( -5.207 9.018 0.000) 10.413 17.402 ( 5.805 -10.055 0.000) 11.610 20.534 ( -8.992 15.575 0.000) 17.984 20.973 ( 8.339 -14.444 0.000) 16.678 21.085 ( -10.156 17.591 0.000) 20.312 21.548 ( 10.024 -17.362 0.000) 20.048 ======================= Grid point 133 (17/48) ======================= 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 0.000 0.000 7.983) 7.983 0.190 ( -0.000 0.000 7.983) 7.983 0.559 ( 0.000 0.000 24.726) 24.726 1.135 ( 0.000 0.000 -4.159) 4.159 1.135 ( -0.000 -0.000 -4.159) 4.159 1.735 ( 0.000 0.000 2.830) 2.830 1.735 ( 0.000 -0.000 2.830) 2.830 1.997 ( -0.000 0.000 -13.794) 13.794 2.211 ( 0.000 0.000 -0.893) 0.893 2.232 ( 0.000 0.000 -0.693) 0.693 2.232 ( 0.000 -0.000 -0.693) 0.693 2.284 ( -0.000 -0.000 0.754) 0.754 2.419 ( 0.000 0.000 4.903) 4.903 3.808 ( 0.000 -0.000 1.111) 1.111 4.987 ( 0.000 -0.000 -1.194) 1.194 4.987 ( 0.000 -0.000 -1.194) 1.194 5.083 ( 0.000 0.000 1.215) 1.215 5.083 ( -0.000 -0.000 1.215) 1.215 6.397 ( 0.000 0.000 2.133) 2.133 6.617 ( 0.000 0.000 -2.080) 2.080 8.431 ( 0.000 -0.000 -0.855) 0.855 8.431 ( 0.000 -0.000 -0.855) 0.855 8.474 ( -0.000 0.000 0.863) 0.863 8.474 ( 0.000 -0.000 0.863) 0.863 15.213 ( 0.000 0.000 0.666) 0.666 15.213 ( 0.000 -0.000 0.666) 0.666 15.507 ( -0.000 -0.000 -0.572) 0.572 15.507 ( -0.000 0.000 -0.572) 0.572 15.789 ( 0.000 0.000 -0.779) 0.779 15.789 ( 0.000 -0.000 -0.779) 0.779 15.825 ( -0.000 0.000 0.670) 0.670 15.825 ( 0.000 0.000 0.670) 0.670 19.533 ( 0.000 0.000 1.181) 1.181 19.608 ( 0.000 0.000 -0.348) 0.348 22.378 ( -0.000 0.000 1.308) 1.308 22.581 ( 0.000 -0.000 -1.256) 1.256 ======================= Grid point 134 (18/48) ======================= q-point: ( 0.09 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( 16.494 9.523 1.838) 19.134 0.555 ( 5.390 3.112 18.703) 19.711 1.086 ( 33.544 19.367 1.222) 38.753 1.268 ( 7.769 4.485 -3.241) 9.538 1.581 ( 21.119 12.193 -3.048) 24.576 1.731 ( -0.560 -0.323 2.600) 2.679 1.744 ( 6.920 3.995 -4.281) 9.065 1.972 ( 6.253 3.610 -0.514) 7.238 2.219 ( -1.244 -0.718 -0.718) 1.606 2.364 ( 9.837 5.679 2.866) 11.714 2.488 ( 7.954 4.592 -2.282) 9.464 2.505 ( 25.100 14.492 -0.291) 28.985 2.572 ( 24.789 14.312 0.261) 28.625 3.353 ( -17.138 -9.895 14.081) 24.288 4.857 ( -10.712 -6.184 -1.072) 12.415 4.965 ( -9.787 -5.651 0.968) 11.343 4.992 ( 0.430 0.248 -1.104) 1.210 5.089 ( 0.530 0.306 1.132) 1.287 6.431 ( 2.545 1.469 1.949) 3.526 6.643 ( 1.789 1.033 -1.969) 2.854 8.367 ( -5.530 -3.193 -0.852) 6.442 8.410 ( -5.541 -3.199 0.864) 6.456 8.532 ( 5.463 3.154 1.497) 6.484 8.973 ( 12.393 7.155 -15.163) 20.849 15.219 ( 0.549 0.317 0.564) 0.848 15.279 ( 5.830 3.366 0.884) 6.790 15.510 ( 0.273 0.157 -0.510) 0.600 15.588 ( 6.988 4.034 -0.824) 8.111 15.808 ( 1.570 0.907 -0.730) 1.954 15.844 ( 1.523 0.879 0.657) 1.877 16.231 ( 34.742 20.059 2.602) 40.201 17.485 ( 58.226 33.617 -52.328) 85.197 19.343 ( -17.057 -9.848 -0.323) 19.698 19.672 ( 9.156 5.286 -11.011) 15.265 22.341 ( -3.223 -1.861 1.014) 3.857 22.552 ( -2.436 -1.406 -0.966) 2.974 ======================= Grid point 135 (19/48) ======================= q-point: ( 0.18 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 11.634 6.717 11.787) 17.872 0.827 ( 8.327 4.808 -0.576) 9.632 1.395 ( 3.178 1.835 -0.565) 3.713 1.481 ( 4.191 2.420 -6.531) 8.128 1.714 ( -0.587 -0.339 1.228) 1.403 1.714 ( 4.290 2.477 2.692) 5.638 1.879 ( -0.708 -0.409 0.493) 0.955 2.171 ( -3.027 -1.748 -0.562) 3.540 2.326 ( 6.608 3.815 -5.290) 9.285 2.778 ( 23.164 13.374 1.563) 26.793 2.889 ( 17.336 10.009 -0.378) 20.021 3.244 ( 22.117 12.769 7.737) 26.685 3.271 ( 38.810 22.407 -0.092) 44.814 3.327 ( 38.301 22.113 0.041) 44.226 4.525 ( -17.703 -10.221 0.004) 20.442 4.658 ( -16.398 -9.467 0.074) 18.935 5.008 ( 1.038 0.599 -0.850) 1.470 5.108 ( 1.237 0.714 0.891) 1.684 6.484 ( 1.443 0.833 1.548) 2.274 6.667 ( -0.345 -0.199 -1.691) 1.738 8.177 ( -10.988 -6.344 -0.842) 12.716 8.220 ( -11.009 -6.356 0.860) 12.741 8.641 ( 3.354 1.936 3.078) 4.947 9.077 ( 0.380 0.219 -6.786) 6.800 15.241 ( 1.366 0.789 0.297) 1.606 15.473 ( 10.774 6.221 1.433) 12.523 15.523 ( 1.000 0.578 -0.337) 1.203 15.816 ( 12.521 7.229 -1.310) 14.517 15.853 ( 2.200 1.270 -0.551) 2.599 15.888 ( 2.116 1.222 0.558) 2.506 17.226 ( 47.911 27.661 5.647) 55.610 18.056 ( 3.801 2.194 -9.476) 10.443 18.907 ( -19.395 -11.198 -2.469) 22.531 19.931 ( 11.560 6.674 -18.759) 23.024 22.227 ( -6.779 -3.914 0.249) 7.831 22.473 ( -4.343 -2.508 -0.388) 5.030 ======================= Grid point 136 (20/48) ======================= q-point: ( 0.27 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 6.855 3.958 -1.739) 8.104 1.067 ( 15.411 8.897 5.724) 18.693 1.425 ( -0.101 -0.058 1.396) 1.401 1.533 ( 2.492 1.439 -5.779) 6.455 1.717 ( 0.853 0.493 0.136) 0.995 1.756 ( -0.574 -0.332 4.724) 4.770 1.863 ( 0.082 0.047 0.451) 0.461 2.075 ( -5.433 -3.137 -0.484) 6.292 2.402 ( 2.498 1.442 -5.015) 5.785 2.685 ( -8.323 -4.805 2.459) 9.920 3.760 ( 39.871 23.020 1.191) 46.055 4.018 ( 18.839 10.877 -0.539) 21.761 4.089 ( -3.871 -2.235 2.545) 5.144 4.180 ( 38.565 22.266 -0.013) 44.532 4.227 ( 38.346 22.139 -0.043) 44.278 4.241 ( -18.682 -10.786 -0.959) 21.594 5.047 ( 2.900 1.674 -0.547) 3.393 5.153 ( 3.095 1.787 0.592) 3.622 6.467 ( -3.488 -2.014 1.152) 4.189 6.603 ( -5.574 -3.218 -1.378) 6.582 7.865 ( -16.207 -9.357 -0.815) 18.732 7.907 ( -16.202 -9.354 0.837) 18.727 8.684 ( 0.775 0.448 3.496) 3.609 9.065 ( -0.756 -0.436 -4.308) 4.395 15.281 ( 2.083 1.203 -0.063) 2.406 15.556 ( 1.740 1.005 -0.052) 2.010 15.756 ( 13.463 7.773 2.097) 15.687 15.901 ( 1.821 1.052 -0.243) 2.117 15.934 ( 1.766 1.019 0.304) 2.061 16.144 ( 15.654 9.038 -1.972) 18.183 17.882 ( -7.548 -4.358 3.214) 9.290 18.269 ( 14.540 8.395 -4.676) 17.429 18.589 ( 10.159 5.866 6.893) 13.606 20.161 ( 8.350 4.821 -12.442) 15.741 22.031 ( -10.214 -5.897 -0.178) 11.796 22.359 ( -5.445 -3.144 -0.493) 6.306 ======================= Grid point 137 (21/48) ======================= q-point: ( 0.36 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 8.339 4.814 -1.945) 9.823 1.411 ( -0.783 -0.452 1.850) 2.059 1.423 ( 13.580 7.841 1.864) 15.792 1.600 ( 3.412 1.970 -1.579) 4.244 1.742 ( 1.099 0.634 0.081) 1.271 1.765 ( 3.287 1.898 0.839) 3.888 1.875 ( 0.948 0.547 2.232) 2.486 1.922 ( -7.782 -4.493 -0.513) 9.001 2.441 ( -1.773 -1.024 -1.894) 2.789 2.545 ( -1.392 -0.804 -0.177) 1.618 3.567 ( -20.543 -11.860 2.254) 23.828 3.770 ( -19.676 -11.360 -2.089) 22.815 4.646 ( 35.225 20.337 1.044) 40.687 4.828 ( 30.835 17.803 -0.348) 35.607 4.861 ( 13.710 7.915 0.355) 15.835 4.933 ( 16.626 9.599 -0.358) 19.202 5.273 ( 23.194 13.391 -0.576) 26.788 5.357 ( 20.330 11.737 0.571) 23.482 6.305 ( -10.933 -6.312 0.884) 12.656 6.406 ( -11.539 -6.662 -1.143) 13.373 7.441 ( -20.447 -11.805 -0.753) 23.622 7.485 ( -20.321 -11.732 0.775) 23.478 8.691 ( 0.055 0.032 3.592) 3.593 9.054 ( -0.165 -0.095 -3.783) 3.788 15.330 ( 2.023 1.168 -0.440) 2.377 15.598 ( 1.801 1.040 0.317) 2.104 15.933 ( 0.937 0.541 0.094) 1.086 15.966 ( 0.996 0.575 -0.050) 1.151 16.070 ( 13.316 7.688 2.760) 15.622 16.511 ( 15.770 9.105 -2.654) 18.402 17.610 ( -13.122 -7.576 3.669) 15.590 18.019 ( -15.593 -9.003 -4.451) 18.548 19.375 ( 34.949 20.178 5.236) 40.693 20.315 ( 5.158 2.978 -5.102) 7.842 21.766 ( -12.565 -7.254 0.945) 14.539 22.236 ( -4.907 -2.833 -2.093) 6.040 ======================= Grid point 138 (22/48) ======================= q-point: ( 0.45 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 4.679 2.701 -1.260) 5.548 1.412 ( 2.111 1.219 1.349) 2.786 1.523 ( -0.356 -0.206 0.352) 0.541 1.738 ( -6.612 -3.817 -0.397) 7.645 1.761 ( 0.154 0.089 0.016) 0.178 1.773 ( 4.553 2.628 -1.393) 5.438 1.872 ( 3.695 2.134 -1.826) 4.641 1.979 ( 11.005 6.354 5.479) 13.839 2.282 ( -10.356 -5.979 1.745) 12.085 2.619 ( 4.373 2.525 -3.124) 5.938 3.194 ( -9.918 -5.726 1.574) 11.560 3.389 ( -11.041 -6.375 -1.555) 12.844 4.974 ( 1.229 0.709 0.450) 1.488 5.078 ( 1.614 0.932 -0.425) 1.912 5.362 ( 25.804 14.898 0.763) 29.806 5.433 ( 20.326 11.735 -0.689) 23.480 5.883 ( 21.493 12.409 -0.423) 24.821 5.930 ( 20.805 12.012 0.380) 24.027 5.967 ( -17.715 -10.228 0.916) 20.476 6.096 ( -13.619 -7.863 -1.137) 15.767 6.975 ( -17.028 -9.831 -0.690) 19.674 7.025 ( -16.680 -9.630 0.725) 19.274 8.692 ( 0.014 0.008 3.636) 3.636 9.054 ( 0.063 0.036 -3.748) 3.749 15.365 ( 0.859 0.496 -0.704) 1.216 15.630 ( 0.796 0.460 0.623) 1.111 15.945 ( 0.222 0.128 0.269) 0.371 15.980 ( 0.291 0.168 -0.284) 0.440 16.322 ( 7.064 4.078 3.408) 8.840 16.820 ( 9.175 5.297 -3.329) 11.105 17.356 ( -7.212 -4.164 2.309) 8.642 17.715 ( -9.021 -5.208 -2.404) 10.691 19.985 ( 15.627 9.022 0.498) 18.051 20.400 ( 2.239 1.292 -0.071) 2.586 21.502 ( -8.281 -4.781 3.656) 10.237 22.152 ( -2.027 -1.170 -4.084) 4.707 ======================= Grid point 145 (23/48) ======================= q-point: ( 0.09 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 5.584 9.672 13.811) 17.761 0.991 ( 12.303 21.309 0.486) 24.611 1.408 ( 6.102 10.570 -4.480) 13.001 1.583 ( 8.545 14.801 -3.667) 17.480 1.667 ( 2.237 3.874 0.992) 4.582 1.774 ( 3.644 6.312 3.669) 8.160 1.875 ( 0.821 1.422 -1.206) 2.037 2.141 ( 10.222 17.704 -3.098) 20.677 2.289 ( 2.332 4.038 -0.604) 4.702 2.453 ( 3.746 6.488 3.553) 8.292 2.538 ( 6.994 12.114 -3.739) 14.479 3.003 ( 1.384 2.398 2.566) 3.775 3.162 ( 23.057 39.937 2.096) 46.162 3.331 ( 19.412 33.622 4.999) 39.144 4.605 ( -10.220 -17.702 -1.027) 20.466 4.724 ( -9.777 -16.933 1.120) 19.585 5.023 ( 1.282 2.220 -0.424) 2.598 5.129 ( 1.544 2.674 0.373) 3.110 6.471 ( 1.086 1.881 1.655) 2.730 6.664 ( 0.139 0.241 -1.762) 1.784 8.259 ( -4.512 -7.815 -0.795) 9.059 8.300 ( -4.602 -7.970 0.791) 9.237 8.603 ( 1.695 2.935 2.761) 4.372 9.053 ( 0.013 0.022 -8.204) 8.204 15.251 ( 1.223 2.118 0.530) 2.503 15.387 ( 4.687 8.118 1.005) 9.427 15.547 ( 1.209 2.093 -0.468) 2.462 15.688 ( 4.126 7.147 -0.747) 8.286 15.851 ( 1.862 3.224 -0.631) 3.776 15.897 ( 2.652 4.594 0.430) 5.322 16.931 ( 26.899 46.590 5.382) 54.066 18.011 ( 6.744 11.681 -17.819) 22.349 19.028 ( -11.235 -19.460 -2.057) 22.564 19.862 ( 7.137 12.362 -19.095) 23.841 22.265 ( -3.383 -5.860 0.456) 6.782 22.495 ( -2.480 -4.296 -0.380) 4.975 ======================= Grid point 146 (24/48) ======================= q-point: ( 0.18 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 11.055 11.268 7.848) 17.629 1.261 ( -5.194 25.774 -0.552) 26.298 1.507 ( 1.690 1.605 -6.649) 7.046 1.701 ( 0.541 3.658 -0.788) 3.781 1.747 ( 0.941 1.681 4.485) 4.881 1.856 ( -0.476 -1.000 0.839) 1.389 1.884 ( -17.008 34.028 1.471) 38.070 2.280 ( -12.619 15.145 -0.753) 19.728 2.375 ( 2.675 1.872 -5.178) 6.121 2.743 ( -2.019 -6.575 1.336) 7.006 3.000 ( 46.362 2.578 2.376) 46.494 3.192 ( 44.421 -1.722 0.950) 44.465 4.062 ( 26.698 45.268 1.121) 52.566 4.176 ( -2.404 2.487 -0.899) 3.573 4.225 ( 11.354 21.419 1.033) 24.264 4.337 ( -10.353 -18.493 -0.097) 21.194 5.072 ( 0.347 4.951 0.156) 4.966 5.184 ( 0.132 5.854 -0.026) 5.855 6.474 ( -1.138 -2.732 1.241) 3.209 6.621 ( -2.826 -5.327 -1.422) 6.196 8.048 ( -11.736 -6.775 -0.510) 13.561 8.089 ( -11.686 -6.494 0.464) 13.377 8.631 ( 1.869 -3.212 3.304) 4.972 9.014 ( 0.380 -6.413 -4.738) 7.983 15.292 ( 0.330 3.729 0.296) 3.755 15.581 ( -0.497 4.518 -0.267) 4.553 15.602 ( 10.654 7.223 1.137) 12.921 15.839 ( 6.992 0.327 0.169) 7.002 15.923 ( 1.533 4.940 -0.060) 5.172 16.054 ( 7.510 11.293 -1.098) 13.607 17.853 ( 18.287 20.538 3.201) 27.685 18.081 ( 9.478 10.521 1.513) 14.241 18.646 ( -11.301 -12.377 -0.660) 16.773 20.106 ( 7.234 10.372 -15.995) 20.390 22.107 ( -6.872 -8.244 -0.259) 10.736 22.386 ( -3.896 -6.311 0.185) 7.419 ======================= Grid point 147 (25/48) ======================= q-point: ( 0.27 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 13.719 10.466 3.511) 17.609 1.404 ( -5.666 23.966 -0.911) 24.643 1.566 ( 2.967 2.263 -3.800) 5.326 1.725 ( 0.020 -0.739 1.766) 1.914 1.746 ( 0.878 0.742 0.931) 1.480 1.859 ( 0.536 0.072 1.485) 1.580 1.896 ( -23.097 39.390 1.341) 45.682 2.180 ( -17.930 18.157 -0.759) 25.529 2.428 ( 2.168 1.075 -4.274) 4.912 2.586 ( -5.525 -4.685 2.154) 7.558 3.684 ( -11.667 -22.494 1.722) 25.398 3.842 ( -0.439 -19.432 -1.750) 19.515 3.929 ( 41.227 -3.316 1.709) 41.395 4.045 ( 43.955 -3.432 -0.895) 44.098 4.891 ( 15.319 33.269 1.076) 36.642 5.057 ( 14.491 39.727 -0.595) 42.292 5.178 ( 8.381 14.873 -0.463) 17.078 5.283 ( 6.235 13.107 0.435) 14.521 6.352 ( -5.944 -10.540 0.855) 12.131 6.447 ( -6.801 -13.239 -1.064) 14.921 7.719 ( -19.335 -5.504 -0.212) 20.105 7.766 ( -19.573 -4.327 0.132) 20.046 8.619 ( 3.128 -7.001 3.396) 8.386 8.965 ( 3.487 -9.431 -3.729) 10.725 15.338 ( 0.424 4.038 -0.003) 4.060 15.621 ( -0.450 5.167 -0.025) 5.187 15.851 ( 9.282 2.827 -0.035) 9.703 15.928 ( 3.922 0.170 1.132) 4.086 16.018 ( 3.477 9.134 1.306) 9.860 16.359 ( 13.239 11.711 -2.218) 17.814 17.725 ( -10.718 -10.810 4.026) 15.747 18.163 ( -12.803 -12.077 -6.020) 18.601 19.038 ( 32.246 30.709 8.326) 45.301 20.304 ( 4.193 9.551 -9.173) 13.890 21.869 ( -9.781 -10.529 -0.060) 14.372 22.245 ( -3.581 -8.497 -0.520) 9.235 ======================= Grid point 148 (26/48) ======================= q-point: ( 0.36 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 2.960 2.080 0.275) 3.628 1.555 ( -1.042 18.341 -0.984) 18.397 1.680 ( 8.879 5.356 -0.206) 10.372 1.753 ( 1.453 1.137 -0.127) 1.849 1.799 ( 4.771 1.077 -1.526) 5.124 1.874 ( -8.237 17.256 3.387) 19.419 1.891 ( -12.963 24.324 2.515) 27.678 2.037 ( -21.810 23.466 -0.656) 32.043 2.383 ( -7.046 -4.073 0.922) 8.191 2.557 ( 4.278 1.270 -2.784) 5.260 3.236 ( -10.370 -20.191 2.207) 22.805 3.432 ( -10.285 -20.498 -1.940) 23.015 4.733 ( 40.696 0.027 0.633) 40.701 4.796 ( 39.713 -2.010 -0.669) 39.769 5.109 ( 0.853 8.623 1.651) 8.820 5.255 ( -1.503 10.194 -1.427) 10.403 5.801 ( 18.423 32.696 0.578) 37.533 5.867 ( 17.464 33.868 -0.532) 38.109 6.055 ( -10.700 -18.519 0.703) 21.399 6.132 ( -9.421 -20.867 -0.875) 22.912 7.290 ( -24.091 -3.754 -0.129) 24.382 7.345 ( -24.387 -2.294 0.032) 24.495 8.608 ( 4.410 -8.324 3.430) 10.025 8.946 ( 5.627 -10.498 -3.566) 12.433 15.380 ( -0.083 3.538 -0.235) 3.546 15.662 ( -0.968 5.093 0.185) 5.187 15.936 ( 2.348 -1.137 -0.575) 2.672 15.977 ( 0.092 2.442 0.670) 2.534 16.248 ( 8.782 9.595 2.949) 13.337 16.700 ( 12.641 9.591 -2.880) 16.127 17.430 ( -9.534 -10.303 2.935) 14.340 17.820 ( -11.897 -10.783 -3.293) 16.391 19.801 ( 22.996 21.964 3.954) 32.045 20.437 ( 0.175 9.381 -3.442) 9.994 21.579 ( -9.934 -11.515 1.950) 15.333 22.114 ( -0.494 -9.595 -2.698) 9.979 ======================= Grid point 149 (27/48) ======================= q-point: ( 0.45 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 0.130 -0.226 0.339) 0.427 1.702 ( -0.329 0.570 -0.331) 0.737 1.744 ( -3.473 6.015 -0.867) 6.999 1.770 ( -0.516 0.893 0.008) 1.032 1.839 ( -7.170 12.420 -2.412) 14.542 1.882 ( -17.992 31.162 0.944) 35.996 1.943 ( -16.691 28.909 -0.692) 33.389 2.072 ( 0.604 -1.045 6.595) 6.704 2.190 ( -0.759 1.315 0.602) 1.633 2.633 ( 0.784 -1.357 -3.050) 3.429 3.025 ( 5.958 -10.320 1.421) 12.001 3.206 ( 6.026 -10.436 -1.541) 12.149 5.046 ( -3.162 5.476 0.971) 6.397 5.160 ( -3.442 5.961 -0.876) 6.939 5.346 ( 9.017 -15.618 -0.856) 18.054 5.391 ( 8.819 -15.275 0.862) 17.659 5.677 ( 7.017 -12.154 0.840) 14.060 5.840 ( 7.689 -13.318 -0.967) 15.409 6.237 ( -9.644 16.704 0.100) 19.288 6.285 ( -10.048 17.404 -0.212) 20.097 6.967 ( -5.077 8.793 -0.070) 10.154 7.032 ( -5.847 10.127 -0.017) 11.693 8.605 ( 4.926 -8.532 3.446) 10.437 8.944 ( 6.205 -10.748 -3.570) 12.914 15.398 ( -1.502 2.601 -0.323) 3.021 15.681 ( -2.507 4.343 0.267) 5.022 15.948 ( 1.131 -1.959 -0.346) 2.288 15.988 ( -1.644 2.848 0.443) 3.318 16.395 ( -1.859 3.220 3.358) 5.010 16.890 ( -0.923 1.599 -3.354) 3.828 17.274 ( 2.243 -3.884 2.100) 4.952 17.631 ( 1.707 -2.957 -2.231) 4.078 20.144 ( -3.725 6.452 1.080) 7.529 20.489 ( -4.358 7.549 -0.862) 8.759 21.400 ( 2.934 -5.082 4.074) 7.144 22.059 ( 4.660 -8.072 -4.071) 10.170 ======================= Grid point 158 (28/48) ======================= q-point: ( 0.18 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 8.076 13.989 4.433) 16.750 1.548 ( 1.545 2.676 -4.657) 5.588 1.569 ( 4.028 6.977 -0.153) 8.057 1.725 ( -1.562 -2.706 3.247) 4.506 1.740 ( 1.103 1.911 -0.268) 2.222 1.850 ( 0.196 0.340 1.304) 1.362 2.411 ( 1.140 1.975 -4.519) 5.061 2.604 ( 14.422 24.979 0.789) 28.854 2.608 ( -3.480 -6.027 2.202) 7.300 2.718 ( 10.464 18.124 -0.710) 20.939 3.166 ( 12.723 22.037 1.657) 25.500 3.300 ( 11.012 19.073 -0.575) 22.031 3.715 ( -14.544 -25.191 0.829) 29.100 3.876 ( -13.508 -23.396 -0.622) 27.023 4.928 ( 21.060 36.476 0.940) 42.130 5.117 ( 24.088 41.722 -0.767) 48.182 5.202 ( 6.438 11.151 0.527) 12.887 5.318 ( 4.806 8.325 -0.209) 9.615 6.344 ( -6.317 -10.941 0.797) 12.658 6.432 ( -8.046 -13.935 -0.983) 16.121 7.888 ( -5.755 -9.968 0.413) 11.517 7.950 ( -4.917 -8.516 -0.578) 9.851 8.529 ( -3.579 -6.199 3.178) 7.832 8.854 ( -4.916 -8.515 -3.604) 10.472 15.364 ( 1.886 3.266 0.449) 3.798 15.671 ( 2.303 3.989 -0.426) 4.626 15.769 ( 4.936 8.549 -0.649) 9.893 15.877 ( 2.228 3.859 2.082) 4.918 16.042 ( 4.022 6.967 0.651) 8.071 16.303 ( 8.029 13.906 -1.829) 16.161 17.763 ( -7.490 -12.972 4.043) 15.515 18.212 ( -7.969 -13.803 -6.878) 17.359 18.910 ( 22.064 38.216 10.129) 45.275 20.323 ( 6.423 11.125 -11.637) 17.333 21.899 ( -7.274 -12.600 -0.534) 14.559 22.227 ( -5.496 -9.520 0.627) 11.011 ======================= Grid point 159 (29/48) ======================= q-point: ( 0.27 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 7.617 7.641 1.115) 10.846 1.611 ( 2.707 3.333 -0.320) 4.305 1.653 ( 1.144 3.516 0.310) 3.711 1.704 ( 3.028 0.520 -1.114) 3.268 1.781 ( 0.749 2.596 -0.628) 2.774 1.855 ( 0.559 -0.167 3.600) 3.647 2.431 ( -1.469 -1.126 -1.315) 2.271 2.523 ( -0.339 -0.838 -0.666) 1.122 2.785 ( -23.485 42.929 0.566) 48.936 2.843 ( -23.386 40.790 -0.505) 47.021 3.207 ( -14.604 -21.349 2.039) 25.946 3.404 ( -13.053 -19.538 -1.609) 23.552 3.915 ( 49.553 0.172 0.802) 49.560 3.985 ( 47.235 -2.181 -0.680) 47.290 5.213 ( 0.197 8.022 1.995) 8.269 5.408 ( -0.511 10.165 -1.937) 10.360 5.822 ( 20.158 36.695 1.055) 41.881 5.910 ( 19.708 37.313 -0.867) 42.207 6.029 ( -10.928 -21.890 0.317) 24.468 6.073 ( -11.170 -24.050 -0.478) 26.521 7.628 ( -16.475 -4.399 0.670) 17.066 7.710 ( -16.926 -2.775 -0.908) 17.176 8.422 ( 2.445 -12.017 2.979) 12.620 8.717 ( 2.899 -14.421 -3.149) 15.043 15.420 ( 0.487 3.825 0.506) 3.889 15.737 ( -0.202 5.847 -0.479) 5.870 15.873 ( 2.908 -0.263 -0.421) 2.950 15.990 ( 3.177 5.441 0.890) 6.363 16.222 ( 6.736 11.393 2.154) 13.410 16.603 ( 10.835 12.984 -2.383) 17.078 17.473 ( -9.422 -14.075 3.362) 17.268 17.892 ( -10.759 -14.753 -4.082) 18.710 19.663 ( 22.519 30.998 7.213) 38.987 20.535 ( 3.534 13.519 -7.444) 15.833 21.614 ( -9.538 -15.047 0.369) 17.819 22.024 ( -4.031 -13.528 -0.451) 14.123 ======================= Grid point 160 (30/48) ======================= q-point: ( 0.36 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.064 -0.527 0.216) 0.573 1.693 ( 1.443 0.904 0.474) 1.768 1.711 ( 3.303 -1.203 -1.957) 4.023 1.799 ( -0.319 2.642 -0.826) 2.786 1.828 ( 2.144 1.630 -1.181) 2.941 1.948 ( 10.329 6.029 6.039) 13.398 2.302 ( -9.816 -3.504 1.143) 10.485 2.577 ( 3.805 1.228 -2.950) 4.969 2.778 ( -10.977 15.996 1.032) 19.427 2.836 ( -23.097 37.008 0.033) 43.624 2.857 ( -20.354 21.278 1.250) 29.473 3.043 ( -6.569 -14.917 -2.093) 16.434 4.727 ( 42.702 -0.796 -0.243) 42.710 4.764 ( 43.102 -1.464 0.181) 43.127 5.236 ( -6.819 2.315 1.727) 7.406 5.370 ( -13.949 -6.376 -1.147) 15.380 5.551 ( -11.236 -27.687 0.760) 29.890 5.664 ( -3.118 -17.046 -1.143) 17.366 6.454 ( 10.552 30.078 0.600) 31.880 6.526 ( 9.349 30.621 -0.762) 32.026 7.261 ( -20.364 -0.039 0.571) 20.372 7.348 ( -20.665 1.261 -0.828) 20.720 8.377 ( 7.080 -14.200 2.894) 16.129 8.664 ( 8.472 -16.843 -3.043) 19.098 15.453 ( -0.911 3.405 0.527) 3.564 15.778 ( -1.988 5.894 -0.551) 6.245 15.897 ( 1.666 -2.169 0.511) 2.783 16.057 ( -0.906 4.581 -0.255) 4.677 16.449 ( 3.765 10.735 2.794) 11.714 16.890 ( 6.811 9.730 -2.842) 12.212 17.209 ( -3.927 -11.804 2.403) 12.670 17.596 ( -5.818 -11.645 -2.726) 13.300 20.224 ( 9.556 20.214 4.595) 22.826 20.687 ( -3.795 15.682 -4.155) 16.661 21.315 ( -4.852 -14.787 2.757) 15.805 21.859 ( 3.240 -15.791 -2.823) 16.366 ======================= Grid point 170 (31/48) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -0.094 -0.163 0.136) 0.232 1.669 ( 1.102 1.909 -2.149) 3.078 1.684 ( 0.363 0.629 1.186) 1.390 1.805 ( 3.178 5.505 -0.653) 6.390 1.829 ( 0.995 1.723 -1.638) 2.577 1.886 ( 4.158 7.201 5.923) 10.209 2.392 ( -1.567 -2.713 0.518) 3.176 2.546 ( 1.568 2.716 -2.712) 4.146 2.680 ( -12.319 -21.337 2.739) 24.790 2.955 ( -8.948 -15.498 -2.007) 18.008 3.638 ( 13.147 22.772 -0.476) 26.299 3.676 ( 13.199 22.862 0.423) 26.402 4.032 ( 12.321 21.340 0.256) 24.643 4.064 ( 11.395 19.736 -0.250) 22.791 5.335 ( 2.388 4.137 2.380) 5.336 5.482 ( -18.441 -31.941 -0.379) 36.885 5.507 ( -18.601 -32.218 0.257) 37.203 5.579 ( 3.526 6.107 -2.045) 7.342 6.508 ( 17.984 31.150 0.793) 35.978 6.595 ( 17.900 31.004 -0.963) 35.814 7.491 ( -6.311 -10.932 0.873) 12.653 7.590 ( -6.241 -10.809 -1.186) 12.538 8.195 ( -5.264 -9.118 2.341) 10.786 8.456 ( -5.854 -10.139 -2.516) 11.975 15.481 ( 1.262 2.185 0.964) 2.701 15.833 ( 2.000 3.465 -1.031) 4.132 15.867 ( -0.145 -0.251 0.907) 0.952 16.089 ( 2.184 3.782 -0.549) 4.401 16.472 ( 7.732 13.392 2.412) 15.651 16.875 ( 8.170 14.151 -2.489) 16.529 17.182 ( -8.448 -14.632 2.617) 17.096 17.590 ( -8.747 -15.151 -3.017) 17.753 20.238 ( 15.051 26.070 6.243) 30.743 20.828 ( 8.766 15.183 -6.026) 18.538 21.281 ( -10.297 -17.835 1.661) 20.660 21.726 ( -8.997 -15.582 -1.433) 18.050 ======================= Grid point 171 (32/48) ======================= q-point: ( 0.36 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.172 -0.298 0.174) 0.385 1.688 ( 0.333 -0.577 -0.505) 0.836 1.691 ( 0.267 -0.463 1.259) 1.368 1.840 ( -0.664 1.150 -2.011) 2.410 1.844 ( -0.131 0.227 -1.215) 1.243 2.092 ( -3.870 6.703 5.120) 9.280 2.270 ( -0.984 1.704 1.478) 2.461 2.453 ( 8.635 -14.956 2.407) 17.436 2.606 ( -1.135 1.965 -2.819) 3.618 2.756 ( 5.071 -8.783 -2.576) 10.464 3.764 ( -24.899 43.126 -0.755) 49.803 3.803 ( -25.492 44.153 0.733) 50.989 4.639 ( 9.626 -16.673 -0.758) 19.267 4.677 ( 10.331 -17.894 0.739) 20.675 4.863 ( 11.113 -19.248 -0.019) 22.226 4.878 ( 11.559 -20.020 -0.099) 23.117 5.381 ( -0.904 1.566 2.476) 3.066 5.645 ( -1.645 2.849 -2.074) 3.889 6.945 ( -9.645 16.706 0.715) 19.304 7.030 ( -10.077 17.454 -0.992) 20.178 7.256 ( 0.569 -0.986 0.820) 1.403 7.355 ( 0.694 -1.202 -1.148) 1.801 8.104 ( 5.988 -10.372 2.040) 12.149 8.354 ( 6.409 -11.101 -2.230) 13.011 15.503 ( -0.795 1.378 1.124) 1.948 15.864 ( 0.546 -0.946 1.320) 1.713 15.868 ( -1.490 2.581 -1.212) 3.218 16.128 ( -1.174 2.033 -0.951) 2.533 16.668 ( -6.053 10.483 2.467) 12.354 16.975 ( 6.247 -10.821 2.290) 12.703 17.085 ( -5.275 9.136 -2.638) 10.875 17.371 ( 5.812 -10.066 -2.583) 11.907 20.588 ( -8.891 15.399 4.697) 18.391 21.014 ( 8.179 -14.167 3.405) 16.709 21.037 ( -10.262 17.774 -4.301) 20.970 21.512 ( 10.128 -17.542 -3.109) 20.493 ======================= Grid point 266 (33/48) ======================= 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -0.000 0.000 3.647) 3.647 0.325 ( 0.000 0.000 3.647) 3.647 1.045 ( 0.000 0.000 17.685) 17.685 1.049 ( 0.000 0.000 -2.665) 2.665 1.049 ( -0.000 0.000 -2.665) 2.665 1.673 ( 0.000 0.000 -13.943) 13.943 1.789 ( 0.000 0.000 1.569) 1.569 1.789 ( 0.000 0.000 1.569) 1.569 2.195 ( -0.000 -0.000 -0.411) 0.411 2.217 ( -0.000 0.000 -0.494) 0.494 2.217 ( 0.000 0.000 -0.494) 0.494 2.296 ( 0.000 -0.000 0.325) 0.325 2.488 ( 0.000 -0.000 1.504) 1.504 3.830 ( 0.000 0.000 0.670) 0.670 4.967 ( -0.000 0.000 -0.516) 0.516 4.967 ( 0.000 0.000 -0.516) 0.516 5.103 ( 0.000 0.000 0.529) 0.529 5.103 ( 0.000 0.000 0.529) 0.529 6.456 ( 0.000 0.000 2.795) 2.795 6.559 ( 0.000 -0.000 -2.762) 2.762 8.417 ( -0.000 0.000 -0.326) 0.326 8.417 ( 0.000 -0.000 -0.326) 0.326 8.488 ( 0.000 0.000 0.331) 0.331 8.488 ( 0.000 -0.000 0.331) 0.331 15.227 ( 0.000 -0.000 0.449) 0.449 15.227 ( 0.000 0.000 0.449) 0.449 15.495 ( 0.000 -0.000 -0.391) 0.391 15.495 ( -0.000 -0.000 -0.391) 0.391 15.776 ( 0.000 0.000 -0.311) 0.311 15.776 ( 0.000 0.000 -0.311) 0.311 15.836 ( -0.000 0.000 0.244) 0.244 15.836 ( 0.000 -0.000 0.244) 0.244 19.564 ( -0.000 0.000 1.431) 1.431 19.594 ( 0.000 0.000 -0.917) 0.917 22.409 ( 0.000 0.000 1.155) 1.155 22.550 ( -0.000 0.000 -1.122) 1.122 ======================= Grid point 267 (34/48) ======================= q-point: ( 0.09 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 13.488 7.787 1.239) 15.623 0.910 ( 11.972 6.912 11.442) 17.945 1.106 ( 14.971 8.644 -0.095) 17.287 1.204 ( 9.676 5.586 -1.877) 11.329 1.515 ( 24.827 14.334 -0.718) 28.677 1.630 ( 4.529 2.615 -6.283) 8.175 1.780 ( -1.218 -0.703 1.408) 1.990 1.979 ( 13.573 7.836 0.921) 15.700 2.203 ( -1.103 -0.637 -0.494) 1.367 2.363 ( 14.266 8.237 -1.109) 16.510 2.484 ( 1.525 0.881 0.635) 1.872 2.499 ( 25.523 14.736 -0.160) 29.472 2.577 ( 24.372 14.071 0.139) 28.142 3.562 ( -16.502 -9.527 4.653) 19.614 4.838 ( -10.419 -6.015 -0.518) 12.042 4.973 ( 0.543 0.314 -0.487) 0.794 4.983 ( -10.132 -5.850 0.487) 11.710 5.108 ( 0.428 0.247 0.504) 0.706 6.484 ( 2.089 1.206 2.431) 3.425 6.589 ( 2.135 1.232 -2.444) 3.471 8.354 ( -5.525 -3.190 -0.324) 6.388 8.424 ( -5.540 -3.199 0.331) 6.406 8.586 ( 8.948 5.166 3.643) 10.956 8.713 ( 13.282 7.668 -8.231) 17.406 15.231 ( 0.363 0.210 0.376) 0.563 15.298 ( 6.267 3.618 0.618) 7.263 15.499 ( 0.390 0.225 -0.343) 0.567 15.570 ( 6.607 3.815 -0.585) 7.652 15.796 ( 1.642 0.948 -0.292) 1.919 15.854 ( 1.511 0.873 0.247) 1.763 16.324 ( 41.705 24.078 5.731) 48.496 16.704 ( 57.439 33.162 -19.614) 69.164 19.347 ( -18.427 -10.639 0.331) 21.280 19.566 ( -0.138 -0.080 -1.526) 1.534 22.364 ( -3.899 -2.251 0.791) 4.572 22.530 ( -1.777 -1.026 -0.754) 2.187 ======================= Grid point 268 (35/48) ======================= q-point: ( 0.18 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 6.758 3.901 -0.372) 7.812 1.036 ( 5.736 3.312 13.152) 14.725 1.296 ( 3.126 1.805 -10.332) 10.945 1.384 ( 5.497 3.174 -0.287) 6.354 1.738 ( -1.893 -1.093 0.732) 2.305 1.767 ( 6.500 3.753 1.868) 7.734 1.876 ( 3.512 2.028 -0.680) 4.112 2.159 ( -2.892 -1.670 -0.373) 3.360 2.247 ( 3.519 2.032 -1.709) 4.408 2.791 ( 12.152 7.016 0.013) 14.032 2.885 ( 34.385 19.852 -0.023) 39.705 3.269 ( 38.839 22.424 -0.055) 44.847 3.327 ( 38.255 22.087 0.023) 44.174 3.387 ( 11.659 6.731 3.915) 14.020 4.525 ( -16.256 -9.386 0.006) 18.771 4.660 ( -17.529 -10.121 0.053) 20.241 4.993 ( 1.249 0.721 -0.398) 1.496 5.124 ( 1.036 0.598 0.424) 1.269 6.526 ( 0.951 0.549 1.838) 2.141 6.623 ( 0.051 0.029 -1.928) 1.929 8.164 ( -10.977 -6.338 -0.319) 12.679 8.234 ( -11.014 -6.359 0.331) 12.723 8.740 ( 4.067 2.348 5.916) 7.553 8.905 ( 3.928 2.268 -8.007) 9.202 15.247 ( 1.066 0.616 0.194) 1.246 15.505 ( 11.442 6.606 1.080) 13.256 15.516 ( 1.214 0.701 -0.219) 1.419 15.786 ( 11.885 6.862 -1.006) 13.760 15.844 ( 2.361 1.363 -0.226) 2.736 15.897 ( 2.025 1.169 0.231) 2.349 17.415 ( 47.428 27.382 11.344) 55.928 17.760 ( 29.554 17.063 -15.419) 37.448 18.858 ( -21.501 -12.414 -1.352) 24.864 19.631 ( 7.182 4.147 -6.860) 10.763 22.232 ( -7.537 -4.352 0.151) 8.705 22.466 ( -3.860 -2.228 -0.180) 4.461 ======================= Grid point 269 (36/48) ======================= q-point: ( 0.27 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 6.441 3.719 -0.992) 7.503 1.219 ( 10.352 5.977 7.360) 14.038 1.395 ( 5.807 3.353 -6.712) 9.487 1.452 ( 0.688 0.397 0.773) 1.109 1.720 ( 0.474 0.274 0.094) 0.556 1.842 ( -2.643 -1.526 2.387) 3.874 1.875 ( 1.769 1.021 0.527) 2.110 2.065 ( -5.419 -3.128 -0.314) 6.265 2.304 ( 3.114 1.798 -2.988) 4.675 2.724 ( -8.273 -4.776 0.939) 9.598 3.782 ( 38.767 22.382 0.593) 44.768 4.012 ( 17.456 10.078 -0.081) 20.156 4.147 ( -3.529 -2.037 2.308) 4.683 4.180 ( 38.731 22.361 -0.008) 44.723 4.212 ( -18.738 -10.818 -1.496) 21.688 4.226 ( 38.193 22.050 -0.026) 44.101 5.037 ( 3.062 1.768 -0.279) 3.546 5.164 ( 2.925 1.689 0.307) 3.391 6.499 ( -3.832 -2.212 1.490) 4.669 6.567 ( -5.282 -3.050 -1.632) 6.314 7.852 ( -16.183 -9.343 -0.311) 18.689 7.921 ( -16.225 -9.368 0.324) 18.738 8.789 ( 0.784 0.453 5.652) 5.724 8.944 ( 0.359 0.207 -6.148) 6.162 15.280 ( 1.742 1.006 -0.037) 2.012 15.554 ( 2.040 1.178 -0.036) 2.355 15.804 ( 14.208 8.203 1.704) 16.494 15.897 ( 2.067 1.193 -0.114) 2.389 15.939 ( 1.539 0.889 0.154) 1.784 16.098 ( 14.892 8.598 -1.628) 17.273 17.966 ( -1.642 -0.948 3.531) 4.008 18.169 ( -6.066 -3.502 -3.770) 7.954 18.735 ( 28.176 16.268 4.875) 32.898 19.892 ( 13.903 8.027 -8.799) 18.307 22.027 ( -10.087 -5.824 -0.150) 11.648 22.351 ( -6.155 -3.554 -0.169) 7.109 ======================= Grid point 270 (37/48) ======================= q-point: ( 0.36 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 8.520 4.919 -0.981) 9.887 1.444 ( -0.734 -0.424 0.933) 1.261 1.475 ( 8.314 4.800 2.512) 9.923 1.557 ( 9.774 5.643 -2.201) 11.498 1.744 ( 1.153 0.666 0.052) 1.332 1.768 ( -1.172 -0.677 -0.169) 1.364 1.911 ( -7.828 -4.519 -0.335) 9.045 1.938 ( 3.286 1.897 2.334) 4.454 2.394 ( 4.395 2.537 -1.661) 5.340 2.543 ( -7.094 -4.096 -0.022) 8.192 3.631 ( -20.306 -11.724 3.449) 23.700 3.708 ( -19.680 -11.362 -3.347) 22.970 4.668 ( 35.090 20.259 0.681) 40.524 4.820 ( 30.051 17.350 -0.261) 34.701 4.869 ( 13.936 8.046 0.285) 16.094 4.925 ( 16.396 9.466 -0.287) 18.935 5.263 ( 23.285 13.443 -0.285) 26.888 5.367 ( 20.244 11.688 0.282) 23.377 6.331 ( -11.098 -6.407 1.333) 12.884 6.375 ( -11.378 -6.569 -1.496) 13.223 7.429 ( -20.408 -11.783 -0.297) 23.568 7.497 ( -20.358 -11.754 0.310) 23.509 8.796 ( 0.098 0.057 5.533) 5.535 8.945 ( -0.018 -0.011 -5.651) 5.651 15.321 ( 1.730 0.999 -0.257) 2.014 15.604 ( 2.120 1.224 0.179) 2.455 15.935 ( 1.216 0.702 0.060) 1.405 15.965 ( 0.671 0.387 -0.031) 0.775 16.135 ( 14.067 8.122 2.387) 16.418 16.448 ( 15.013 8.668 -2.322) 17.490 17.713 ( -15.482 -8.938 4.990) 18.560 17.901 ( -11.970 -6.911 -5.404) 14.841 19.495 ( 29.920 17.274 4.168) 34.799 20.196 ( 11.733 6.774 -4.179) 14.178 21.786 ( -10.401 -6.005 0.638) 12.026 22.193 ( -7.190 -4.151 -1.304) 8.404 ======================= Grid point 271 (38/48) ======================= q-point: ( 0.45 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 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 6.728 3.884 -0.504) 7.785 1.434 ( 0.015 0.008 0.572) 0.572 1.531 ( -0.230 -0.133 0.214) 0.341 1.729 ( -6.651 -3.840 -0.285) 7.685 1.762 ( 0.375 0.217 0.036) 0.434 1.774 ( 4.131 2.385 1.347) 4.956 1.820 ( 3.876 2.238 -2.582) 5.168 2.076 ( 10.212 5.896 2.602) 12.075 2.336 ( -9.412 -5.434 2.669) 11.191 2.537 ( 4.665 2.693 -3.485) 6.415 3.234 ( -11.766 -6.793 1.638) 13.684 3.349 ( -9.575 -5.528 -1.631) 11.176 4.984 ( 1.289 0.744 0.340) 1.526 5.068 ( 1.574 0.909 -0.325) 1.847 5.383 ( 25.304 14.609 1.055) 29.238 5.413 ( 20.548 11.864 -1.006) 23.749 5.875 ( 21.559 12.447 -0.205) 24.895 5.937 ( 20.696 11.949 0.178) 23.899 5.991 ( -17.837 -10.298 0.985) 20.620 6.068 ( -13.439 -7.759 -1.125) 15.558 6.964 ( -17.025 -9.829 -0.286) 19.661 7.037 ( -16.660 -9.618 0.308) 19.239 8.798 ( 0.044 0.026 5.584) 5.585 8.946 ( 0.042 0.024 -5.653) 5.653 15.351 ( 0.738 0.426 -0.398) 0.940 15.642 ( 0.952 0.550 0.348) 1.153 15.952 ( 0.343 0.198 0.283) 0.486 15.973 ( 0.128 0.074 -0.292) 0.327 16.404 ( 7.697 4.444 3.105) 9.414 16.738 ( 8.475 4.893 -3.053) 10.251 17.412 ( -8.536 -4.928 2.107) 10.079 17.656 ( -7.498 -4.329 -2.163) 8.924 19.995 ( 12.047 6.955 0.307) 13.914 20.399 ( 5.173 2.986 -0.046) 5.973 21.589 ( -5.489 -3.169 3.158) 7.081 22.057 ( -3.713 -2.143 -3.423) 5.486 ======================= Grid point 278 (39/48) ======================= q-point: ( 0.09 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 2.775 4.806 13.934) 14.998 1.002 ( 11.648 20.174 0.319) 23.297 1.254 ( 2.805 4.858 -9.615) 11.132 1.524 ( 9.143 15.837 -1.492) 18.347 1.695 ( 4.658 8.067 1.384) 9.417 1.828 ( 5.575 9.656 -2.349) 11.394 1.833 ( 3.484 6.035 1.513) 7.131 2.124 ( 5.572 9.651 0.561) 11.158 2.276 ( 2.365 4.097 -0.414) 4.748 2.468 ( 6.742 11.678 -2.012) 13.633 2.504 ( 4.151 7.190 1.064) 8.370 3.031 ( 8.991 15.573 0.433) 17.988 3.188 ( 24.189 41.897 0.394) 48.380 3.447 ( 9.284 16.080 3.619) 18.917 4.587 ( -10.048 -17.403 -0.483) 20.101 4.744 ( -9.928 -17.195 0.542) 19.863 5.015 ( 1.709 2.959 -0.236) 3.425 5.136 ( 1.211 2.097 0.209) 2.430 6.516 ( 0.776 1.343 1.975) 2.511 6.617 ( 0.395 0.684 -2.043) 2.190 8.246 ( -4.455 -7.717 -0.307) 8.916 8.312 ( -4.678 -8.102 0.304) 9.360 8.696 ( 2.382 4.126 5.728) 7.451 8.857 ( 2.511 4.349 -8.605) 9.963 15.262 ( 1.147 1.987 0.357) 2.322 15.408 ( 4.779 8.278 0.704) 9.584 15.537 ( 1.293 2.240 -0.321) 2.607 15.671 ( 4.353 7.539 -0.540) 8.722 15.840 ( 1.880 3.256 -0.321) 3.773 15.905 ( 2.361 4.089 0.193) 4.725 17.115 ( 28.508 49.378 11.130) 58.093 17.549 ( 22.640 39.214 -19.841) 49.436 18.994 ( -12.791 -22.155 -0.777) 25.594 19.595 ( 2.567 4.446 -5.270) 7.357 22.275 ( -3.879 -6.718 0.303) 7.763 22.487 ( -1.977 -3.424 -0.256) 3.962 ======================= Grid point 279 (40/48) ======================= q-point: ( 0.18 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 6.718 7.027 9.677) 13.716 1.250 ( -6.301 26.038 -0.312) 26.791 1.343 ( 3.551 3.635 -8.380) 9.800 1.687 ( 1.038 5.838 -0.354) 5.940 1.826 ( 3.078 2.737 2.348) 4.742 1.874 ( -1.725 -2.343 0.529) 2.957 1.911 ( -16.748 32.616 0.739) 36.673 2.264 ( -12.357 14.709 -0.522) 19.218 2.276 ( 2.610 2.034 -2.881) 4.388 2.763 ( 2.242 -5.147 0.457) 5.633 3.036 ( 46.514 2.789 0.782) 46.605 3.217 ( 38.361 -4.311 0.874) 38.612 4.086 ( 26.763 44.991 0.760) 52.354 4.159 ( -0.591 7.304 -0.508) 7.345 4.244 ( 12.277 17.873 0.590) 21.692 4.334 ( -14.079 -20.828 -0.101) 25.140 5.075 ( 0.011 6.250 0.115) 6.252 5.184 ( 0.490 4.800 -0.031) 4.825 6.508 ( -1.443 -3.194 1.545) 3.830 6.584 ( -2.573 -4.881 -1.658) 5.762 8.039 ( -11.800 -6.139 -0.229) 13.303 8.097 ( -11.604 -7.248 0.201) 13.683 8.733 ( 1.992 -3.383 5.708) 6.927 8.883 ( 1.708 -4.623 -6.573) 8.215 15.298 ( -0.125 3.874 0.195) 3.881 15.576 ( -0.264 4.458 -0.174) 4.469 15.626 ( 11.259 5.990 0.735) 12.774 15.846 ( 7.881 2.098 0.381) 8.164 15.918 ( 2.096 5.643 -0.323) 6.028 16.031 ( 5.612 10.104 -0.705) 11.580 17.926 ( 10.052 11.356 2.512) 15.372 18.113 ( 14.918 17.165 0.964) 22.762 18.632 ( -1.654 -0.840 -0.489) 1.919 19.783 ( 9.706 11.258 -9.733) 17.767 22.102 ( -7.138 -8.757 -0.163) 11.299 22.391 ( -4.113 -5.609 0.144) 6.957 ======================= Grid point 280 (41/48) ======================= q-point: ( 0.27 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 6.061 11.292 3.878) 13.390 1.390 ( -2.426 21.103 0.517) 21.248 1.472 ( 6.487 5.440 -4.700) 9.683 1.735 ( 0.818 1.136 0.050) 1.400 1.774 ( -2.686 -3.979 0.735) 4.857 1.904 ( 2.412 1.726 1.828) 3.484 1.924 ( -22.909 39.331 0.853) 45.525 2.164 ( -17.609 17.507 -0.545) 24.837 2.347 ( 3.567 2.399 -2.470) 4.958 2.617 ( -6.869 -5.571 0.718) 8.874 3.731 ( -10.628 -22.746 2.195) 25.202 3.798 ( -2.762 -19.136 -2.059) 19.443 3.968 ( 39.155 -3.670 1.588) 39.358 4.019 ( 46.740 -3.524 -1.252) 46.890 4.915 ( 16.445 34.308 0.807) 38.054 5.043 ( 13.010 38.463 -0.505) 40.607 5.169 ( 7.617 14.202 -0.252) 16.117 5.292 ( 7.080 13.692 0.232) 15.416 6.377 ( -6.108 -11.036 1.326) 12.683 6.418 ( -6.671 -12.693 -1.457) 14.413 7.715 ( -19.784 -4.421 -0.120) 20.272 7.768 ( -19.055 -5.584 0.071) 19.856 8.720 ( 3.321 -7.370 5.473) 9.762 8.858 ( 3.653 -8.754 -5.679) 11.055 15.338 ( -0.111 4.382 -0.001) 4.383 15.621 ( -0.046 4.974 -0.013) 4.974 15.849 ( 8.360 0.376 -0.085) 8.368 15.950 ( 2.777 1.458 0.589) 3.191 16.054 ( 6.472 10.604 1.534) 12.518 16.306 ( 12.301 11.411 -1.927) 16.889 17.845 ( -11.373 -11.369 6.654) 17.403 18.009 ( -10.131 -9.961 -7.510) 16.070 19.228 ( 27.900 30.050 6.763) 41.558 20.090 ( 11.057 11.606 -7.662) 17.767 21.867 ( -8.674 -10.314 -0.076) 13.477 22.236 ( -5.577 -8.334 -0.231) 10.031 ======================= Grid point 281 (42/48) ======================= q-point: ( 0.36 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 1.980 2.001 0.373) 2.840 1.537 ( -1.189 19.295 -0.616) 19.341 1.691 ( 8.364 5.248 1.094) 9.935 1.739 ( 3.792 -0.108 -1.432) 4.054 1.768 ( 1.126 0.861 -0.617) 1.546 1.914 ( -23.834 40.134 1.065) 46.690 1.967 ( -1.398 6.677 2.090) 7.135 2.026 ( -15.560 18.888 0.030) 24.472 2.415 ( -3.234 -2.314 2.183) 4.537 2.481 ( 1.169 -0.310 -3.661) 3.855 3.299 ( -10.961 -20.220 3.319) 23.239 3.374 ( -9.988 -20.473 -3.164) 22.998 4.750 ( 39.189 -1.280 0.871) 39.219 4.778 ( 40.817 -0.754 -0.887) 40.833 5.156 ( 0.326 9.081 2.473) 9.418 5.212 ( -0.660 9.715 -2.340) 10.015 5.816 ( 17.760 34.159 0.595) 38.505 5.853 ( 17.821 32.124 -0.564) 36.740 6.076 ( -10.495 -18.916 1.126) 21.662 6.107 ( -9.594 -20.306 -1.239) 22.493 7.287 ( -24.593 -2.807 -0.079) 24.752 7.346 ( -23.784 -3.429 0.020) 24.030 8.709 ( 4.699 -8.752 5.478) 11.344 8.842 ( 5.388 -10.060 -5.562) 12.695 15.376 ( -0.613 4.116 -0.142) 4.164 15.666 ( -0.507 4.606 0.112) 4.635 15.927 ( 2.553 -0.903 -0.227) 2.717 15.988 ( -0.233 2.332 0.281) 2.361 16.319 ( 9.691 9.647 2.628) 13.924 16.630 ( 11.785 9.462 -2.581) 15.333 17.506 ( -11.371 -11.521 3.074) 16.477 17.738 ( -9.564 -9.445 -3.280) 13.836 19.893 ( 16.859 22.227 3.273) 28.088 20.355 ( 6.840 9.202 -2.977) 11.846 21.623 ( -6.567 -10.420 1.484) 12.406 22.055 ( -3.721 -10.005 -1.939) 10.849 ======================= Grid point 282 (43/48) ======================= q-point: ( 0.45 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.185 -0.320 0.205) 0.423 1.695 ( -0.532 0.922 -0.214) 1.086 1.746 ( -3.963 6.863 1.037) 7.993 1.770 ( -0.282 0.489 0.015) 0.565 1.785 ( -3.296 5.708 -2.282) 6.975 1.904 ( -19.580 33.913 0.979) 39.171 1.925 ( -18.890 32.718 -0.896) 37.790 2.203 ( -0.845 1.472 0.366) 1.737 2.208 ( 1.060 -1.845 4.611) 5.079 2.555 ( 0.694 -1.202 -3.126) 3.420 3.063 ( 5.345 -9.257 1.601) 10.808 3.166 ( 6.623 -11.472 -1.670) 13.351 5.070 ( -3.737 6.473 0.987) 7.539 5.137 ( -2.949 5.107 -0.929) 5.970 5.332 ( 9.113 -15.784 -0.331) 18.228 5.405 ( 8.730 -15.121 0.334) 17.464 5.697 ( 7.049 -12.209 0.728) 14.117 5.817 ( 7.614 -13.188 -0.807) 15.250 6.239 ( -10.045 17.399 0.078) 20.091 6.280 ( -9.595 16.619 -0.147) 19.190 6.965 ( -5.569 9.645 -0.047) 11.137 7.031 ( -5.247 9.088 -0.007) 10.494 8.707 ( 5.201 -9.008 5.510) 11.771 8.839 ( 5.946 -10.298 -5.586) 13.138 15.392 ( -1.935 3.351 -0.193) 3.874 15.686 ( -2.088 3.616 0.158) 4.178 15.942 ( 0.787 -1.363 -0.152) 1.581 15.996 ( -1.423 2.464 0.212) 2.854 16.477 ( -1.577 2.732 3.074) 4.405 16.809 ( -1.157 2.004 -3.068) 3.843 17.324 ( 2.141 -3.709 1.841) 4.661 17.578 ( 1.905 -3.299 -1.921) 4.266 20.167 ( -5.714 9.897 0.741) 11.452 20.470 ( -2.422 4.195 -0.607) 4.882 21.497 ( 3.359 -5.818 3.529) 7.589 21.962 ( 4.181 -7.241 -3.530) 9.076 ======================= Grid point 291 (44/48) ======================= q-point: ( 0.18 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 5.831 10.099 6.074) 13.149 1.435 ( 3.414 5.913 -5.653) 8.864 1.566 ( 4.176 7.233 -0.106) 8.353 1.735 ( 1.011 1.752 -0.157) 2.029 1.774 ( -3.287 -5.693 1.078) 6.661 1.887 ( 1.375 2.381 1.539) 3.151 2.326 ( 1.883 3.262 -2.577) 4.564 2.623 ( 14.516 25.142 0.700) 29.040 2.641 ( -3.509 -6.078 0.751) 7.058 2.700 ( 10.281 17.808 -0.651) 20.573 3.202 ( 12.410 21.494 1.240) 24.851 3.286 ( 10.390 17.995 -0.608) 20.788 3.733 ( -13.607 -23.568 0.608) 27.221 3.862 ( -14.369 -24.888 -0.479) 28.743 4.948 ( 21.482 37.208 0.639) 42.968 5.102 ( 24.126 41.788 -0.451) 48.254 5.212 ( 4.447 7.703 0.257) 8.898 5.313 ( 6.105 10.575 -0.141) 12.212 6.368 ( -6.656 -11.528 1.278) 13.373 6.405 ( -7.703 -13.342 -1.394) 15.469 7.899 ( -5.215 -9.033 0.456) 10.440 7.936 ( -5.518 -9.558 -0.558) 11.050 8.624 ( -3.795 -6.573 5.338) 9.279 8.749 ( -4.393 -7.610 -5.599) 10.419 15.374 ( 1.956 3.387 0.302) 3.923 15.662 ( 2.208 3.824 -0.288) 4.425 15.758 ( 3.962 6.863 -0.271) 7.929 15.918 ( 2.752 4.767 1.231) 5.640 16.059 ( 5.029 8.711 0.730) 10.085 16.260 ( 7.524 13.032 -1.532) 15.126 17.884 ( -7.129 -12.348 6.776) 15.786 18.047 ( -7.140 -12.366 -7.808) 16.275 19.138 ( 21.585 37.387 8.201) 43.943 20.052 ( 8.591 14.880 -9.776) 19.768 21.889 ( -7.194 -12.460 -0.309) 14.391 22.239 ( -5.566 -9.641 0.366) 11.139 ======================= Grid point 292 (45/48) ======================= q-point: ( 0.27 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.479 ( 4.330 3.714 0.994) 5.791 1.602 ( 6.861 9.060 -0.388) 11.371 1.659 ( 1.382 4.846 0.188) 5.043 1.681 ( -0.161 -3.208 -0.735) 3.295 1.768 ( 0.720 1.424 -0.400) 1.645 1.933 ( 2.256 1.466 2.569) 3.720 2.395 ( 2.816 2.320 -1.439) 3.922 2.514 ( -4.759 -4.329 -0.192) 6.436 2.801 ( -23.086 39.861 0.668) 46.069 2.829 ( -23.670 43.683 -0.630) 49.688 3.260 ( -13.505 -20.158 2.337) 24.376 3.359 ( -14.177 -20.664 -2.076) 25.145 3.938 ( 48.805 -0.579 1.205) 48.823 3.964 ( 47.744 -1.621 -1.131) 47.785 5.268 ( 0.322 8.664 2.721) 9.087 5.353 ( -0.269 9.990 -2.668) 10.344 5.851 ( 19.753 36.558 1.524) 41.581 5.884 ( 19.633 36.836 -1.423) 41.765 6.038 ( -11.011 -23.187 0.418) 25.672 6.061 ( -11.042 -22.692 -0.520) 25.242 7.648 ( -16.997 -3.533 0.967) 17.387 7.686 ( -16.383 -3.771 -1.114) 16.848 8.511 ( 2.677 -12.978 4.864) 14.116 8.625 ( 2.729 -13.403 -4.969) 14.553 15.431 ( 0.153 4.452 0.337) 4.467 15.727 ( 0.187 5.144 -0.319) 5.157 15.866 ( 3.506 1.159 -0.195) 3.698 16.006 ( 1.876 3.798 0.426) 4.257 16.275 ( 7.891 11.854 2.014) 14.382 16.546 ( 10.241 12.850 -2.098) 16.565 17.563 ( -10.835 -15.771 3.883) 19.524 17.788 ( -8.785 -12.532 -4.276) 15.891 19.849 ( 19.263 31.150 7.622) 37.410 20.345 ( 8.078 14.001 -7.820) 17.956 21.621 ( -7.865 -14.217 0.218) 16.249 22.015 ( -6.317 -13.891 -0.259) 15.262 ======================= Grid point 293 (46/48) ======================= q-point: ( 0.36 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 0.074 -0.548 0.130) 0.568 1.685 ( 3.684 -1.397 -0.383) 3.959 1.709 ( 0.649 2.652 0.556) 2.786 1.779 ( -0.215 0.471 -0.714) 0.882 1.802 ( 2.629 2.869 -0.836) 3.981 2.062 ( 10.158 5.965 3.376) 12.254 2.334 ( -9.727 -4.061 1.504) 10.647 2.502 ( 4.264 1.481 -3.023) 5.433 2.793 ( -20.441 37.217 0.249) 42.462 2.839 ( -23.417 41.122 0.171) 47.322 2.905 ( -10.371 -5.715 3.024) 12.222 2.981 ( -7.642 -13.381 -3.328) 15.765 4.723 ( 41.860 -1.580 -0.127) 41.890 4.767 ( 43.903 -0.699 0.089) 43.909 5.284 ( -9.102 0.363 2.445) 9.432 5.334 ( -11.926 -3.124 -2.068) 12.501 5.572 ( -10.477 -26.601 0.929) 28.605 5.635 ( -3.625 -19.259 -1.187) 19.633 6.471 ( 9.918 30.238 0.827) 31.833 6.506 ( 9.905 30.284 -0.927) 31.876 7.276 ( -21.012 0.655 0.647) 21.032 7.328 ( -19.933 0.439 -0.804) 19.954 8.462 ( 7.741 -15.464 4.625) 17.901 8.575 ( 7.820 -15.606 -4.717) 18.082 15.465 ( -1.398 4.285 0.351) 4.521 15.767 ( -1.577 4.964 -0.368) 5.221 15.908 ( 1.549 -0.930 0.344) 1.840 16.051 ( -0.786 3.519 -0.185) 3.610 16.516 ( 4.474 10.359 2.484) 11.554 16.822 ( 6.065 9.965 -2.510) 11.933 17.268 ( -4.776 -12.280 2.206) 13.359 17.531 ( -4.784 -11.165 -2.398) 12.381 20.349 ( 4.869 22.509 5.679) 23.719 20.572 ( 0.772 13.280 -5.414) 14.362 21.378 ( -1.807 -13.885 2.200) 14.174 21.794 ( 0.452 -16.105 -2.243) 16.267 ======================= Grid point 303 (47/48) ======================= q-point: ( 0.27 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.000 -0.001 0.081) 0.081 1.642 ( 0.804 1.393 -0.496) 1.683 1.718 ( 1.095 1.897 1.654) 2.744 1.786 ( 0.140 0.242 -1.915) 1.935 1.790 ( 3.208 5.556 -0.496) 6.435 1.999 ( 4.377 7.581 3.393) 9.388 2.413 ( -1.346 -2.331 1.530) 3.096 2.474 ( 1.149 1.991 -3.361) 4.072 2.749 ( -11.234 -19.457 2.773) 22.638 2.901 ( -9.851 -17.062 -2.337) 19.840 3.629 ( 12.659 21.926 -0.226) 25.318 3.683 ( 13.777 23.862 0.191) 27.555 4.039 ( 11.723 20.306 0.257) 23.448 4.058 ( 11.916 20.640 -0.253) 23.834 5.398 ( 2.489 4.311 2.770) 5.697 5.476 ( -18.544 -32.120 -0.173) 37.089 5.511 ( -18.467 -31.987 0.097) 36.935 5.522 ( 3.511 6.081 -2.563) 7.475 6.532 ( 17.814 30.854 1.242) 35.649 6.568 ( 17.948 31.087 -1.348) 35.921 7.518 ( -6.301 -10.913 1.544) 12.695 7.556 ( -6.270 -10.860 -1.737) 12.659 8.260 ( -5.899 -10.217 3.040) 12.183 8.387 ( -5.240 -9.076 -3.147) 10.943 15.502 ( 1.474 2.553 0.683) 3.026 15.810 ( 1.765 3.056 -0.725) 3.603 15.886 ( 0.416 0.721 0.632) 1.046 16.077 ( 1.620 2.805 -0.415) 3.266 16.530 ( 7.755 13.432 2.109) 15.653 16.816 ( 8.106 14.040 -2.151) 16.354 17.247 ( -8.927 -15.462 2.453) 18.022 17.518 ( -8.177 -14.163 -2.688) 16.574 20.418 ( 14.199 24.594 9.483) 29.940 20.652 ( 9.851 17.062 -9.361) 21.812 21.318 ( -9.017 -15.618 1.187) 18.073 21.694 ( -10.207 -17.679 -1.048) 20.440 ======================= Grid point 304 (48/48) ======================= q-point: ( 0.36 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.192 -0.333 0.105) 0.399 1.681 ( -0.588 1.019 -0.134) 1.184 1.729 ( 0.474 -0.820 2.115) 2.317 1.788 ( -0.628 1.088 -2.497) 2.795 1.822 ( 0.373 -0.646 -0.608) 0.963 2.205 ( -3.426 5.934 3.894) 7.881 2.295 ( -1.624 2.812 0.636) 3.308 2.523 ( 8.887 -15.393 3.262) 18.071 2.535 ( -1.138 1.972 -2.793) 3.603 2.685 ( 5.102 -8.838 -3.171) 10.686 3.752 ( -24.658 42.709 -0.294) 49.317 3.814 ( -25.706 44.525 0.280) 51.414 4.627 ( 9.407 -16.294 -0.291) 18.817 4.688 ( 10.548 -18.269 0.280) 21.097 4.862 ( 11.393 -19.733 -0.009) 22.786 4.876 ( 11.255 -19.494 -0.064) 22.510 5.445 ( -1.062 1.840 2.691) 3.429 5.590 ( -1.518 2.629 -2.444) 3.897 6.967 ( -9.798 16.971 1.179) 19.632 7.002 ( -9.889 17.129 -1.351) 19.824 7.281 ( 0.424 -0.734 1.306) 1.557 7.323 ( 0.838 -1.451 -1.508) 2.254 8.158 ( 6.812 -11.798 2.336) 13.822 8.296 ( 5.623 -9.740 -2.453) 11.511 15.528 ( -1.022 1.770 0.813) 2.199 15.842 ( -1.244 2.155 -0.867) 2.635 15.893 ( 0.259 -0.448 0.982) 1.110 16.106 ( -0.909 1.574 -0.754) 1.968 16.728 ( -5.832 10.101 2.157) 11.861 17.022 ( -5.440 9.422 -2.259) 11.111 17.030 ( 6.214 -10.763 2.016) 12.591 17.310 ( 5.818 -10.077 -2.192) 11.841 20.719 ( -8.102 14.033 6.499) 17.459 20.913 ( -11.058 19.153 -6.259) 22.984 21.095 ( 7.678 -13.300 3.000) 15.647 21.436 ( 10.538 -18.253 -2.820) 21.264 =================== 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 3/21780 10.0 88.899 88.899 59.328 0.000 0.000 -0.000 3/21780 20.0 34.730 34.730 8.394 0.000 0.000 -0.000 3/21780 30.0 24.958 24.958 3.644 0.000 0.000 -0.000 3/21780 40.0 20.797 20.797 2.301 0.000 0.000 -0.000 3/21780 50.0 18.708 18.708 1.696 0.000 0.000 -0.000 3/21780 60.0 17.386 17.386 1.357 0.000 0.000 -0.000 3/21780 70.0 16.337 16.337 1.140 0.000 0.000 -0.000 3/21780 80.0 15.394 15.394 0.990 0.000 0.000 -0.000 3/21780 90.0 14.510 14.510 0.878 0.000 0.000 -0.000 3/21780 100.0 13.676 13.676 0.792 0.000 0.000 -0.000 3/21780 110.0 12.893 12.893 0.722 0.000 0.000 -0.000 3/21780 120.0 12.164 12.164 0.665 0.000 0.000 -0.000 3/21780 130.0 11.490 11.490 0.616 0.000 0.000 -0.000 3/21780 140.0 10.868 10.868 0.575 0.000 0.000 -0.000 3/21780 150.0 10.298 10.298 0.540 0.000 0.000 -0.000 3/21780 160.0 9.774 9.774 0.509 0.000 0.000 -0.000 3/21780 170.0 9.294 9.294 0.481 0.000 0.000 -0.000 3/21780 180.0 8.853 8.853 0.457 0.000 0.000 -0.000 3/21780 190.0 8.448 8.448 0.436 0.000 0.000 -0.000 3/21780 200.0 8.075 8.075 0.416 0.000 0.000 -0.000 3/21780 210.0 7.732 7.732 0.399 -0.000 0.000 -0.000 3/21780 220.0 7.414 7.414 0.382 -0.000 0.000 -0.000 3/21780 230.0 7.120 7.120 0.368 -0.000 0.000 -0.000 3/21780 240.0 6.847 6.847 0.354 -0.000 0.000 -0.000 3/21780 250.0 6.594 6.594 0.342 -0.000 0.000 -0.000 3/21780 260.0 6.358 6.358 0.330 -0.000 0.000 -0.000 3/21780 270.0 6.138 6.138 0.319 -0.000 0.000 -0.000 3/21780 280.0 5.932 5.932 0.309 -0.000 0.000 -0.000 3/21780 290.0 5.739 5.739 0.300 -0.000 0.000 -0.000 3/21780 300.0 5.558 5.558 0.291 -0.000 0.000 -0.000 3/21780 310.0 5.387 5.387 0.283 -0.000 0.000 -0.000 3/21780 320.0 5.227 5.227 0.275 -0.000 0.000 -0.000 3/21780 330.0 5.076 5.076 0.267 -0.000 0.000 -0.000 3/21780 340.0 4.933 4.933 0.260 -0.000 0.000 -0.000 3/21780 350.0 4.797 4.797 0.254 -0.000 0.000 -0.000 3/21780 360.0 4.669 4.669 0.247 -0.000 0.000 -0.000 3/21780 370.0 4.548 4.548 0.241 -0.000 0.000 -0.000 3/21780 380.0 4.432 4.432 0.235 -0.000 0.000 -0.000 3/21780 390.0 4.322 4.322 0.230 -0.000 0.000 -0.000 3/21780 400.0 4.218 4.218 0.225 -0.000 0.000 -0.000 3/21780 410.0 4.118 4.118 0.220 -0.000 0.000 -0.000 3/21780 420.0 4.023 4.023 0.215 -0.000 0.000 -0.000 3/21780 430.0 3.932 3.932 0.210 -0.000 0.000 -0.000 3/21780 440.0 3.845 3.845 0.206 -0.000 0.000 -0.000 3/21780 450.0 3.762 3.762 0.202 -0.000 0.000 -0.000 3/21780 460.0 3.682 3.682 0.198 -0.000 0.000 -0.000 3/21780 470.0 3.606 3.606 0.194 -0.000 0.000 -0.000 3/21780 480.0 3.533 3.533 0.190 -0.000 0.000 -0.000 3/21780 490.0 3.462 3.462 0.186 -0.000 0.000 -0.000 3/21780 500.0 3.395 3.395 0.183 -0.000 0.000 -0.000 3/21780 510.0 3.330 3.330 0.180 -0.000 0.000 -0.000 3/21780 520.0 3.267 3.267 0.176 -0.000 0.000 -0.000 3/21780 530.0 3.206 3.206 0.173 -0.000 0.000 -0.000 3/21780 540.0 3.148 3.148 0.170 -0.000 0.000 -0.000 3/21780 550.0 3.092 3.092 0.167 -0.000 0.000 -0.000 3/21780 560.0 3.038 3.038 0.165 -0.000 0.000 -0.000 3/21780 570.0 2.986 2.986 0.162 -0.000 0.000 -0.000 3/21780 580.0 2.935 2.935 0.159 -0.000 0.000 -0.000 3/21780 590.0 2.886 2.886 0.157 -0.000 0.000 -0.000 3/21780 600.0 2.839 2.839 0.154 -0.000 0.000 -0.000 3/21780 610.0 2.793 2.793 0.152 -0.000 0.000 -0.000 3/21780 620.0 2.749 2.749 0.149 -0.000 0.000 -0.000 3/21780 630.0 2.706 2.706 0.147 -0.000 0.000 -0.000 3/21780 640.0 2.664 2.664 0.145 -0.000 0.000 -0.000 3/21780 650.0 2.624 2.624 0.143 -0.000 0.000 -0.000 3/21780 660.0 2.585 2.585 0.141 -0.000 0.000 -0.000 3/21780 670.0 2.547 2.547 0.139 -0.000 0.000 -0.000 3/21780 680.0 2.510 2.510 0.137 -0.000 0.000 -0.000 3/21780 690.0 2.474 2.474 0.135 -0.000 0.000 -0.000 3/21780 700.0 2.439 2.439 0.133 -0.000 0.000 -0.000 3/21780 710.0 2.405 2.405 0.131 -0.000 0.000 -0.000 3/21780 720.0 2.372 2.372 0.130 -0.000 0.000 -0.000 3/21780 730.0 2.340 2.340 0.128 -0.000 0.000 -0.000 3/21780 740.0 2.309 2.309 0.126 -0.000 0.000 -0.000 3/21780 750.0 2.278 2.278 0.125 -0.000 0.000 -0.000 3/21780 760.0 2.249 2.249 0.123 -0.000 0.000 -0.000 3/21780 770.0 2.220 2.220 0.121 -0.000 0.000 -0.000 3/21780 780.0 2.192 2.192 0.120 -0.000 0.000 -0.000 3/21780 790.0 2.164 2.164 0.118 -0.000 0.000 -0.000 3/21780 800.0 2.138 2.138 0.117 -0.000 0.000 -0.000 3/21780 810.0 2.112 2.112 0.116 -0.000 0.000 -0.000 3/21780 820.0 2.086 2.086 0.114 -0.000 0.000 -0.000 3/21780 830.0 2.061 2.061 0.113 -0.000 0.000 -0.000 3/21780 840.0 2.037 2.037 0.112 -0.000 0.000 -0.000 3/21780 850.0 2.013 2.013 0.110 -0.000 0.000 -0.000 3/21780 860.0 1.990 1.990 0.109 -0.000 0.000 -0.000 3/21780 870.0 1.967 1.967 0.108 -0.000 0.000 -0.000 3/21780 880.0 1.945 1.945 0.107 -0.000 0.000 -0.000 3/21780 890.0 1.924 1.924 0.106 -0.000 0.000 -0.000 3/21780 900.0 1.902 1.902 0.104 -0.000 0.000 -0.000 3/21780 910.0 1.882 1.882 0.103 -0.000 0.000 -0.000 3/21780 920.0 1.861 1.861 0.102 -0.000 0.000 -0.000 3/21780 930.0 1.842 1.842 0.101 -0.000 0.000 -0.000 3/21780 940.0 1.822 1.822 0.100 -0.000 0.000 -0.000 3/21780 950.0 1.803 1.803 0.099 -0.000 0.000 -0.000 3/21780 960.0 1.785 1.785 0.098 -0.000 0.000 -0.000 3/21780 970.0 1.766 1.766 0.097 -0.000 0.000 -0.000 3/21780 980.0 1.748 1.748 0.096 -0.000 0.000 -0.000 3/21780 990.0 1.731 1.731 0.095 -0.000 0.000 -0.000 3/21780 1000.0 1.714 1.714 0.094 -0.000 0.000 -0.000 3/21780 Thermal conductivity related properties were written into "kappa-m11115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:19:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|