----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:29:33]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.105521305000000 3.105521305000000 5.588349085000000 b 3.105521305000000 -3.105521305000000 5.588349085000000 c 3.105521305000000 3.105521305000000 -5.588349085000000 Atomic positions (fractional): *1 F 0.96682557032192 0.77589359455146 0.50000000000000 18.998 2 F 0.72410640544854 0.53317442967808 0.50000000000000 18.998 3 F 0.03317442967808 0.22410640544854 0.50000000000000 18.998 4 F 0.22410640544854 0.72410640544854 0.19093197577047 18.998 5 F 0.27589359455146 0.46682557032192 0.50000000000000 18.998 6 F 0.46682557032192 0.96682557032192 0.19093197577047 18.998 7 F 0.77589359455146 0.27589359455146 0.80906802422953 18.998 8 F 0.53317442967808 0.03317442967808 0.80906802422953 18.998 *9 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 *11 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 12 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.211042610000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.211042610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.176698170000000 Atomic positions (fractional): *1 F 0.65453401211477 0.84546598788523 0.12135958243669 18.998 > 1 2 F 0.15453401211477 0.34546598788523 0.37864041756331 18.998 > 2 3 F 0.84546598788523 0.65453401211477 0.37864041756331 18.998 > 3 4 F 0.34546598788523 0.84546598788523 0.37864041756331 18.998 > 4 5 F 0.34546598788523 0.15453401211477 0.12135958243669 18.998 > 5 6 F 0.84546598788523 0.34546598788523 0.12135958243669 18.998 > 6 7 F 0.15453401211477 0.65453401211477 0.12135958243669 18.998 > 7 8 F 0.65453401211477 0.15453401211477 0.37864041756331 18.998 > 8 9 F 0.15453401211477 0.34546598788523 0.62135958243669 18.998 > 1 10 F 0.65453401211477 0.84546598788523 0.87864041756331 18.998 > 2 11 F 0.34546598788523 0.15453401211477 0.87864041756331 18.998 > 3 12 F 0.84546598788523 0.34546598788523 0.87864041756331 18.998 > 4 13 F 0.84546598788523 0.65453401211477 0.62135958243669 18.998 > 5 14 F 0.34546598788523 0.84546598788523 0.62135958243669 18.998 > 6 15 F 0.65453401211477 0.15453401211477 0.62135958243669 18.998 > 7 16 F 0.15453401211477 0.65453401211477 0.87864041756331 18.998 > 8 *17 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 9 18 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 10 19 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 9 20 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 10 *21 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 11 22 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 12 23 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 > 11 24 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.422085220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.422085220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.176698170000000 Atomic positions (fractional): *1 F 0.32726700605738 0.42273299394262 0.12135958243669 18.998 > 1 2 F 0.82726700605738 0.42273299394262 0.12135958243669 18.998 > 1 3 F 0.32726700605738 0.92273299394262 0.12135958243669 18.998 > 1 4 F 0.82726700605738 0.92273299394262 0.12135958243669 18.998 > 1 5 F 0.07726700605738 0.17273299394262 0.37864041756331 18.998 > 2 6 F 0.57726700605738 0.17273299394262 0.37864041756331 18.998 > 2 7 F 0.07726700605738 0.67273299394262 0.37864041756331 18.998 > 2 8 F 0.57726700605738 0.67273299394262 0.37864041756331 18.998 > 2 9 F 0.42273299394262 0.32726700605738 0.37864041756331 18.998 > 3 10 F 0.92273299394262 0.32726700605738 0.37864041756331 18.998 > 3 11 F 0.42273299394262 0.82726700605738 0.37864041756331 18.998 > 3 12 F 0.92273299394262 0.82726700605738 0.37864041756331 18.998 > 3 13 F 0.17273299394262 0.42273299394262 0.37864041756331 18.998 > 4 14 F 0.67273299394262 0.42273299394262 0.37864041756331 18.998 > 4 15 F 0.17273299394262 0.92273299394262 0.37864041756331 18.998 > 4 16 F 0.67273299394262 0.92273299394262 0.37864041756331 18.998 > 4 17 F 0.17273299394262 0.07726700605738 0.12135958243669 18.998 > 5 18 F 0.67273299394262 0.07726700605738 0.12135958243669 18.998 > 5 19 F 0.17273299394262 0.57726700605738 0.12135958243669 18.998 > 5 20 F 0.67273299394262 0.57726700605738 0.12135958243669 18.998 > 5 21 F 0.42273299394262 0.17273299394262 0.12135958243669 18.998 > 6 22 F 0.92273299394262 0.17273299394262 0.12135958243669 18.998 > 6 23 F 0.42273299394262 0.67273299394262 0.12135958243669 18.998 > 6 24 F 0.92273299394262 0.67273299394262 0.12135958243669 18.998 > 6 25 F 0.07726700605738 0.32726700605738 0.12135958243669 18.998 > 7 26 F 0.57726700605738 0.32726700605738 0.12135958243669 18.998 > 7 27 F 0.07726700605738 0.82726700605738 0.12135958243669 18.998 > 7 28 F 0.57726700605738 0.82726700605738 0.12135958243669 18.998 > 7 29 F 0.32726700605738 0.07726700605738 0.37864041756331 18.998 > 8 30 F 0.82726700605738 0.07726700605738 0.37864041756331 18.998 > 8 31 F 0.32726700605738 0.57726700605738 0.37864041756331 18.998 > 8 32 F 0.82726700605738 0.57726700605738 0.37864041756331 18.998 > 8 33 F 0.07726700605738 0.17273299394262 0.62135958243669 18.998 > 1 34 F 0.57726700605738 0.17273299394262 0.62135958243669 18.998 > 1 35 F 0.07726700605738 0.67273299394262 0.62135958243669 18.998 > 1 36 F 0.57726700605738 0.67273299394262 0.62135958243669 18.998 > 1 37 F 0.32726700605738 0.42273299394262 0.87864041756331 18.998 > 2 38 F 0.82726700605738 0.42273299394262 0.87864041756331 18.998 > 2 39 F 0.32726700605738 0.92273299394262 0.87864041756331 18.998 > 2 40 F 0.82726700605738 0.92273299394262 0.87864041756331 18.998 > 2 41 F 0.17273299394262 0.07726700605738 0.87864041756331 18.998 > 3 42 F 0.67273299394262 0.07726700605738 0.87864041756331 18.998 > 3 43 F 0.17273299394262 0.57726700605738 0.87864041756331 18.998 > 3 44 F 0.67273299394262 0.57726700605738 0.87864041756331 18.998 > 3 45 F 0.42273299394262 0.17273299394262 0.87864041756331 18.998 > 4 46 F 0.92273299394262 0.17273299394262 0.87864041756331 18.998 > 4 47 F 0.42273299394262 0.67273299394262 0.87864041756331 18.998 > 4 48 F 0.92273299394262 0.67273299394262 0.87864041756331 18.998 > 4 49 F 0.42273299394262 0.32726700605738 0.62135958243669 18.998 > 5 50 F 0.92273299394262 0.32726700605738 0.62135958243669 18.998 > 5 51 F 0.42273299394262 0.82726700605738 0.62135958243669 18.998 > 5 52 F 0.92273299394262 0.82726700605738 0.62135958243669 18.998 > 5 53 F 0.17273299394262 0.42273299394262 0.62135958243669 18.998 > 6 54 F 0.67273299394262 0.42273299394262 0.62135958243669 18.998 > 6 55 F 0.17273299394262 0.92273299394262 0.62135958243669 18.998 > 6 56 F 0.67273299394262 0.92273299394262 0.62135958243669 18.998 > 6 57 F 0.32726700605738 0.07726700605738 0.62135958243669 18.998 > 7 58 F 0.82726700605738 0.07726700605738 0.62135958243669 18.998 > 7 59 F 0.32726700605738 0.57726700605738 0.62135958243669 18.998 > 7 60 F 0.82726700605738 0.57726700605738 0.62135958243669 18.998 > 7 61 F 0.07726700605738 0.32726700605738 0.87864041756331 18.998 > 8 62 F 0.57726700605738 0.32726700605738 0.87864041756331 18.998 > 8 63 F 0.07726700605738 0.82726700605738 0.87864041756331 18.998 > 8 64 F 0.57726700605738 0.82726700605738 0.87864041756331 18.998 > 8 *65 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 9 66 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 9 67 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 9 68 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 9 69 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 10 70 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 10 71 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 10 72 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 10 73 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 9 74 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 9 75 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 9 76 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 9 77 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 10 78 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 10 79 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 10 80 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 10 *81 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 11 82 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 11 83 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 11 84 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 11 85 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 12 86 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 12 87 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 12 88 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 12 89 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 11 90 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 11 91 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 11 92 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 11 93 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 12 94 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 12 95 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 12 96 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2017695 0.0000000 0.0000000 0.0000000 2.2017695 0.0000000 0.0000000 0.0000000 2.4763261 -------------------------- Born effective charges -------------------------- 1 F -0.9156794 0.3757939 -0.6088746 0.3757939 -0.9156794 0.6088746 -0.5674991 0.5674991 -1.2489272 2 F -0.9156794 0.3757939 0.6088746 0.3757939 -0.9156794 -0.6088746 0.5674991 -0.5674991 -1.2489272 3 F -0.9156794 0.3757939 -0.6088746 0.3757939 -0.9156794 0.6088746 -0.5674991 0.5674991 -1.2489272 4 F -0.9156794 -0.3757939 -0.6088746 -0.3757939 -0.9156794 -0.6088746 -0.5674991 -0.5674991 -1.2489272 5 F -0.9156794 0.3757939 0.6088746 0.3757939 -0.9156794 -0.6088746 0.5674991 -0.5674991 -1.2489272 6 F -0.9156794 -0.3757939 0.6088746 -0.3757939 -0.9156794 0.6088746 0.5674991 0.5674991 -1.2489272 7 F -0.9156794 -0.3757939 -0.6088746 -0.3757939 -0.9156794 -0.6088746 -0.5674991 -0.5674991 -1.2489272 8 F -0.9156794 -0.3757939 0.6088746 -0.3757939 -0.9156794 0.6088746 0.5674991 0.5674991 -1.2489272 9 K 1.2516342 0.0000000 0.0000000 0.0000000 1.2516342 0.0000000 0.0000000 0.0000000 1.4115369 10 K 1.2516342 0.0000000 0.0000000 0.0000000 1.2516342 0.0000000 0.0000000 0.0000000 1.4115369 11 Br 2.4110833 -1.4049633 0.0000000 -1.4049633 2.4110833 0.0000000 0.0000000 0.0000000 3.5841719 12 Br 2.4110833 1.4049633 0.0000000 1.4049633 2.4110833 0.0000000 0.0000000 0.0000000 3.5841719 ---------------------------------------------------------------------------- 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: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.308 Solver_block: 160 / 160 - Time: 0.235 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.556 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 405 Number of blocks in projector: 405 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 109 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 85 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 73 Use standard eigh solver. Tree of FC basis block matrices: - (405, 395), data: False |-- (73, 70), data: True |-- (85, 83), data: True |-- (109, 106), data: True |-- (138, 136), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:29:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:41]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.105521305000000 3.105521305000000 5.588349085000000 b 3.105521305000000 -3.105521305000000 5.588349085000000 c 3.105521305000000 3.105521305000000 -5.588349085000000 Atomic positions (fractional): 1 F 0.96682557032192 0.77589359455146 0.50000000000000 18.998 2 F 0.72410640544854 0.53317442967808 0.50000000000000 18.998 3 F 0.03317442967808 0.22410640544854 0.50000000000000 18.998 4 F 0.22410640544854 0.72410640544854 0.19093197577047 18.998 5 F 0.27589359455146 0.46682557032192 0.50000000000000 18.998 6 F 0.46682557032192 0.96682557032192 0.19093197577047 18.998 7 F 0.77589359455146 0.27589359455146 0.80906802422953 18.998 8 F 0.53317442967808 0.03317442967808 0.80906802422953 18.998 9 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 11 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 12 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.422085220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.422085220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.176698170000000 Atomic positions (fractional): 1 F 0.32726700605738 0.42273299394262 0.12135958243669 18.998 > 1 2 F 0.82726700605738 0.42273299394262 0.12135958243669 18.998 > 1 3 F 0.32726700605738 0.92273299394262 0.12135958243669 18.998 > 1 4 F 0.82726700605738 0.92273299394262 0.12135958243669 18.998 > 1 5 F 0.07726700605738 0.17273299394262 0.37864041756331 18.998 > 5 6 F 0.57726700605738 0.17273299394262 0.37864041756331 18.998 > 5 7 F 0.07726700605738 0.67273299394262 0.37864041756331 18.998 > 5 8 F 0.57726700605738 0.67273299394262 0.37864041756331 18.998 > 5 9 F 0.42273299394262 0.32726700605738 0.37864041756331 18.998 > 9 10 F 0.92273299394262 0.32726700605738 0.37864041756331 18.998 > 9 11 F 0.42273299394262 0.82726700605738 0.37864041756331 18.998 > 9 12 F 0.92273299394262 0.82726700605738 0.37864041756331 18.998 > 9 13 F 0.17273299394262 0.42273299394262 0.37864041756331 18.998 > 13 14 F 0.67273299394262 0.42273299394262 0.37864041756331 18.998 > 13 15 F 0.17273299394262 0.92273299394262 0.37864041756331 18.998 > 13 16 F 0.67273299394262 0.92273299394262 0.37864041756331 18.998 > 13 17 F 0.17273299394262 0.07726700605738 0.12135958243669 18.998 > 17 18 F 0.67273299394262 0.07726700605738 0.12135958243669 18.998 > 17 19 F 0.17273299394262 0.57726700605738 0.12135958243669 18.998 > 17 20 F 0.67273299394262 0.57726700605738 0.12135958243669 18.998 > 17 21 F 0.42273299394262 0.17273299394262 0.12135958243669 18.998 > 21 22 F 0.92273299394262 0.17273299394262 0.12135958243669 18.998 > 21 23 F 0.42273299394262 0.67273299394262 0.12135958243669 18.998 > 21 24 F 0.92273299394262 0.67273299394262 0.12135958243669 18.998 > 21 25 F 0.07726700605738 0.32726700605738 0.12135958243669 18.998 > 25 26 F 0.57726700605738 0.32726700605738 0.12135958243669 18.998 > 25 27 F 0.07726700605738 0.82726700605738 0.12135958243669 18.998 > 25 28 F 0.57726700605738 0.82726700605738 0.12135958243669 18.998 > 25 29 F 0.32726700605738 0.07726700605738 0.37864041756331 18.998 > 29 30 F 0.82726700605738 0.07726700605738 0.37864041756331 18.998 > 29 31 F 0.32726700605738 0.57726700605738 0.37864041756331 18.998 > 29 32 F 0.82726700605738 0.57726700605738 0.37864041756331 18.998 > 29 33 F 0.07726700605738 0.17273299394262 0.62135958243669 18.998 > 1 34 F 0.57726700605738 0.17273299394262 0.62135958243669 18.998 > 1 35 F 0.07726700605738 0.67273299394262 0.62135958243669 18.998 > 1 36 F 0.57726700605738 0.67273299394262 0.62135958243669 18.998 > 1 37 F 0.32726700605738 0.42273299394262 0.87864041756331 18.998 > 5 38 F 0.82726700605738 0.42273299394262 0.87864041756331 18.998 > 5 39 F 0.32726700605738 0.92273299394262 0.87864041756331 18.998 > 5 40 F 0.82726700605738 0.92273299394262 0.87864041756331 18.998 > 5 41 F 0.17273299394262 0.07726700605738 0.87864041756331 18.998 > 9 42 F 0.67273299394262 0.07726700605738 0.87864041756331 18.998 > 9 43 F 0.17273299394262 0.57726700605738 0.87864041756331 18.998 > 9 44 F 0.67273299394262 0.57726700605738 0.87864041756331 18.998 > 9 45 F 0.42273299394262 0.17273299394262 0.87864041756331 18.998 > 13 46 F 0.92273299394262 0.17273299394262 0.87864041756331 18.998 > 13 47 F 0.42273299394262 0.67273299394262 0.87864041756331 18.998 > 13 48 F 0.92273299394262 0.67273299394262 0.87864041756331 18.998 > 13 49 F 0.42273299394262 0.32726700605738 0.62135958243669 18.998 > 17 50 F 0.92273299394262 0.32726700605738 0.62135958243669 18.998 > 17 51 F 0.42273299394262 0.82726700605738 0.62135958243669 18.998 > 17 52 F 0.92273299394262 0.82726700605738 0.62135958243669 18.998 > 17 53 F 0.17273299394262 0.42273299394262 0.62135958243669 18.998 > 21 54 F 0.67273299394262 0.42273299394262 0.62135958243669 18.998 > 21 55 F 0.17273299394262 0.92273299394262 0.62135958243669 18.998 > 21 56 F 0.67273299394262 0.92273299394262 0.62135958243669 18.998 > 21 57 F 0.32726700605738 0.07726700605738 0.62135958243669 18.998 > 25 58 F 0.82726700605738 0.07726700605738 0.62135958243669 18.998 > 25 59 F 0.32726700605738 0.57726700605738 0.62135958243669 18.998 > 25 60 F 0.82726700605738 0.57726700605738 0.62135958243669 18.998 > 25 61 F 0.07726700605738 0.32726700605738 0.87864041756331 18.998 > 29 62 F 0.57726700605738 0.32726700605738 0.87864041756331 18.998 > 29 63 F 0.07726700605738 0.82726700605738 0.87864041756331 18.998 > 29 64 F 0.57726700605738 0.82726700605738 0.87864041756331 18.998 > 29 65 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 69 73 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 69 81 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 81 82 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 81 83 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 81 84 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 81 85 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 85 86 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 85 87 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 85 88 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 85 89 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 81 90 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 81 91 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 81 92 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 81 93 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 85 94 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 85 95 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 85 96 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2017695 0.0000000 0.0000000 0.0000000 2.2017695 0.0000000 0.0000000 0.0000000 2.4763261 -------------------------- Born effective charges -------------------------- 1 F -0.9156794 0.3757939 -0.6088746 0.3757939 -0.9156794 0.6088746 -0.5674991 0.5674991 -1.2489272 2 F -0.9156794 0.3757939 0.6088746 0.3757939 -0.9156794 -0.6088746 0.5674991 -0.5674991 -1.2489272 3 F -0.9156794 0.3757939 -0.6088746 0.3757939 -0.9156794 0.6088746 -0.5674991 0.5674991 -1.2489272 4 F -0.9156794 -0.3757939 -0.6088746 -0.3757939 -0.9156794 -0.6088746 -0.5674991 -0.5674991 -1.2489272 5 F -0.9156794 0.3757939 0.6088746 0.3757939 -0.9156794 -0.6088746 0.5674991 -0.5674991 -1.2489272 6 F -0.9156794 -0.3757939 0.6088746 -0.3757939 -0.9156794 0.6088746 0.5674991 0.5674991 -1.2489272 7 F -0.9156794 -0.3757939 -0.6088746 -0.3757939 -0.9156794 -0.6088746 -0.5674991 -0.5674991 -1.2489272 8 F -0.9156794 -0.3757939 0.6088746 -0.3757939 -0.9156794 0.6088746 0.5674991 0.5674991 -1.2489272 9 K 1.2516342 0.0000000 0.0000000 0.0000000 1.2516342 0.0000000 0.0000000 0.0000000 1.4115369 10 K 1.2516342 0.0000000 0.0000000 0.0000000 1.2516342 0.0000000 0.0000000 0.0000000 1.4115369 11 Br 2.4110833 -1.4049633 0.0000000 -1.4049633 2.4110833 0.0000000 0.0000000 0.0000000 3.5841719 12 Br 2.4110833 1.4049633 0.0000000 1.4049633 2.4110833 0.0000000 0.0000000 0.0000000 3.5841719 ---------------------------------------------------------------------------- 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[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, 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: 0.00000001 (xyy) 0.00000001 (xyy) 0.00000001 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) 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 05:29:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:29:47]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.105521305000000 3.105521305000000 5.588349085000000 b 3.105521305000000 -3.105521305000000 5.588349085000000 c 3.105521305000000 3.105521305000000 -5.588349085000000 Atomic positions (fractional): 1 F 0.96682557032192 0.77589359455146 0.50000000000000 18.998 2 F 0.72410640544854 0.53317442967808 0.50000000000000 18.998 3 F 0.03317442967808 0.22410640544854 0.50000000000000 18.998 4 F 0.22410640544854 0.72410640544854 0.19093197577047 18.998 5 F 0.27589359455146 0.46682557032192 0.50000000000000 18.998 6 F 0.46682557032192 0.96682557032192 0.19093197577047 18.998 7 F 0.77589359455146 0.27589359455146 0.80906802422953 18.998 8 F 0.53317442967808 0.03317442967808 0.80906802422953 18.998 9 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 10 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 11 Br 0.00000000000000 0.50000000000000 0.50000000000000 79.904 12 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.422085220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.422085220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.176698170000000 Atomic positions (fractional): 1 F 0.32726700605738 0.42273299394262 0.12135958243669 18.998 > 1 2 F 0.82726700605738 0.42273299394262 0.12135958243669 18.998 > 1 3 F 0.32726700605738 0.92273299394262 0.12135958243669 18.998 > 1 4 F 0.82726700605738 0.92273299394262 0.12135958243669 18.998 > 1 5 F 0.07726700605738 0.17273299394262 0.37864041756331 18.998 > 5 6 F 0.57726700605738 0.17273299394262 0.37864041756331 18.998 > 5 7 F 0.07726700605738 0.67273299394262 0.37864041756331 18.998 > 5 8 F 0.57726700605738 0.67273299394262 0.37864041756331 18.998 > 5 9 F 0.42273299394262 0.32726700605738 0.37864041756331 18.998 > 9 10 F 0.92273299394262 0.32726700605738 0.37864041756331 18.998 > 9 11 F 0.42273299394262 0.82726700605738 0.37864041756331 18.998 > 9 12 F 0.92273299394262 0.82726700605738 0.37864041756331 18.998 > 9 13 F 0.17273299394262 0.42273299394262 0.37864041756331 18.998 > 13 14 F 0.67273299394262 0.42273299394262 0.37864041756331 18.998 > 13 15 F 0.17273299394262 0.92273299394262 0.37864041756331 18.998 > 13 16 F 0.67273299394262 0.92273299394262 0.37864041756331 18.998 > 13 17 F 0.17273299394262 0.07726700605738 0.12135958243669 18.998 > 17 18 F 0.67273299394262 0.07726700605738 0.12135958243669 18.998 > 17 19 F 0.17273299394262 0.57726700605738 0.12135958243669 18.998 > 17 20 F 0.67273299394262 0.57726700605738 0.12135958243669 18.998 > 17 21 F 0.42273299394262 0.17273299394262 0.12135958243669 18.998 > 21 22 F 0.92273299394262 0.17273299394262 0.12135958243669 18.998 > 21 23 F 0.42273299394262 0.67273299394262 0.12135958243669 18.998 > 21 24 F 0.92273299394262 0.67273299394262 0.12135958243669 18.998 > 21 25 F 0.07726700605738 0.32726700605738 0.12135958243669 18.998 > 25 26 F 0.57726700605738 0.32726700605738 0.12135958243669 18.998 > 25 27 F 0.07726700605738 0.82726700605738 0.12135958243669 18.998 > 25 28 F 0.57726700605738 0.82726700605738 0.12135958243669 18.998 > 25 29 F 0.32726700605738 0.07726700605738 0.37864041756331 18.998 > 29 30 F 0.82726700605738 0.07726700605738 0.37864041756331 18.998 > 29 31 F 0.32726700605738 0.57726700605738 0.37864041756331 18.998 > 29 32 F 0.82726700605738 0.57726700605738 0.37864041756331 18.998 > 29 33 F 0.07726700605738 0.17273299394262 0.62135958243669 18.998 > 1 34 F 0.57726700605738 0.17273299394262 0.62135958243669 18.998 > 1 35 F 0.07726700605738 0.67273299394262 0.62135958243669 18.998 > 1 36 F 0.57726700605738 0.67273299394262 0.62135958243669 18.998 > 1 37 F 0.32726700605738 0.42273299394262 0.87864041756331 18.998 > 5 38 F 0.82726700605738 0.42273299394262 0.87864041756331 18.998 > 5 39 F 0.32726700605738 0.92273299394262 0.87864041756331 18.998 > 5 40 F 0.82726700605738 0.92273299394262 0.87864041756331 18.998 > 5 41 F 0.17273299394262 0.07726700605738 0.87864041756331 18.998 > 9 42 F 0.67273299394262 0.07726700605738 0.87864041756331 18.998 > 9 43 F 0.17273299394262 0.57726700605738 0.87864041756331 18.998 > 9 44 F 0.67273299394262 0.57726700605738 0.87864041756331 18.998 > 9 45 F 0.42273299394262 0.17273299394262 0.87864041756331 18.998 > 13 46 F 0.92273299394262 0.17273299394262 0.87864041756331 18.998 > 13 47 F 0.42273299394262 0.67273299394262 0.87864041756331 18.998 > 13 48 F 0.92273299394262 0.67273299394262 0.87864041756331 18.998 > 13 49 F 0.42273299394262 0.32726700605738 0.62135958243669 18.998 > 17 50 F 0.92273299394262 0.32726700605738 0.62135958243669 18.998 > 17 51 F 0.42273299394262 0.82726700605738 0.62135958243669 18.998 > 17 52 F 0.92273299394262 0.82726700605738 0.62135958243669 18.998 > 17 53 F 0.17273299394262 0.42273299394262 0.62135958243669 18.998 > 21 54 F 0.67273299394262 0.42273299394262 0.62135958243669 18.998 > 21 55 F 0.17273299394262 0.92273299394262 0.62135958243669 18.998 > 21 56 F 0.67273299394262 0.92273299394262 0.62135958243669 18.998 > 21 57 F 0.32726700605738 0.07726700605738 0.62135958243669 18.998 > 25 58 F 0.82726700605738 0.07726700605738 0.62135958243669 18.998 > 25 59 F 0.32726700605738 0.57726700605738 0.62135958243669 18.998 > 25 60 F 0.82726700605738 0.57726700605738 0.62135958243669 18.998 > 25 61 F 0.07726700605738 0.32726700605738 0.87864041756331 18.998 > 29 62 F 0.57726700605738 0.32726700605738 0.87864041756331 18.998 > 29 63 F 0.07726700605738 0.82726700605738 0.87864041756331 18.998 > 29 64 F 0.57726700605738 0.82726700605738 0.87864041756331 18.998 > 29 65 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 65 66 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 65 67 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 65 68 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 69 70 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 69 71 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 69 72 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 69 73 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 65 74 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 65 75 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 65 76 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 65 77 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 69 78 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 69 79 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 69 80 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 69 81 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 81 82 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 81 83 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 81 84 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 81 85 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 85 86 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 85 87 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 85 88 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 85 89 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 81 90 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 81 91 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 81 92 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 81 93 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 85 94 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 85 95 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 85 96 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2017695 0.0000000 0.0000000 0.0000000 2.2017695 0.0000000 0.0000000 0.0000000 2.4763261 -------------------------- Born effective charges -------------------------- 1 F -0.9156794 0.3757939 -0.6088746 0.3757939 -0.9156794 0.6088746 -0.5674991 0.5674991 -1.2489272 2 F -0.9156794 0.3757939 0.6088746 0.3757939 -0.9156794 -0.6088746 0.5674991 -0.5674991 -1.2489272 3 F -0.9156794 0.3757939 -0.6088746 0.3757939 -0.9156794 0.6088746 -0.5674991 0.5674991 -1.2489272 4 F -0.9156794 -0.3757939 -0.6088746 -0.3757939 -0.9156794 -0.6088746 -0.5674991 -0.5674991 -1.2489272 5 F -0.9156794 0.3757939 0.6088746 0.3757939 -0.9156794 -0.6088746 0.5674991 -0.5674991 -1.2489272 6 F -0.9156794 -0.3757939 0.6088746 -0.3757939 -0.9156794 0.6088746 0.5674991 0.5674991 -1.2489272 7 F -0.9156794 -0.3757939 -0.6088746 -0.3757939 -0.9156794 -0.6088746 -0.5674991 -0.5674991 -1.2489272 8 F -0.9156794 -0.3757939 0.6088746 -0.3757939 -0.9156794 0.6088746 0.5674991 0.5674991 -1.2489272 9 K 1.2516342 0.0000000 0.0000000 0.0000000 1.2516342 0.0000000 0.0000000 0.0000000 1.4115369 10 K 1.2516342 0.0000000 0.0000000 0.0000000 1.2516342 0.0000000 0.0000000 0.0000000 1.4115369 11 Br 2.4110833 -1.4049633 0.0000000 -1.4049633 2.4110833 0.0000000 0.0000000 0.0000000 3.5841719 12 Br 2.4110833 1.4049633 0.0000000 1.4049633 2.4110833 0.0000000 0.0000000 0.0000000 3.5841719 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xyy) 0.00000001 (xyy) 0.00000001 (xyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 291, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 65 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 2.006 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.085 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.170 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.164 ( 0.000 0.000 0.000) 0.000 4.412 ( 0.000 0.000 0.000) 0.000 5.265 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.356 ( 0.000 0.000 0.000) 0.000 5.463 ( 0.000 0.000 0.000) 0.000 5.884 ( 0.000 0.000 0.000) 0.000 6.536 ( 0.000 0.000 0.000) 0.000 6.547 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 9.301 ( 0.000 0.000 0.000) 0.000 12.727 ( 0.000 0.000 0.000) 0.000 12.727 ( 0.000 0.000 0.000) 0.000 13.442 ( 0.000 0.000 0.000) 0.000 13.778 ( 0.000 0.000 0.000) 0.000 13.778 ( 0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 0.000) 0.000 15.299 ( 0.000 0.000 0.000) 0.000 15.321 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 17.560 0.000 -3.490) 17.903 0.840 ( 15.668 -0.000 6.617) 17.008 1.455 ( 19.960 -0.000 17.385) 26.470 1.815 ( -7.715 0.000 -2.583) 8.135 2.046 ( 1.361 -0.000 0.679) 1.520 2.073 ( -1.578 -0.000 3.761) 4.079 2.176 ( 1.204 -0.000 0.493) 1.301 2.191 ( -0.412 0.000 -4.955) 4.972 2.576 ( 4.215 -0.000 4.575) 6.221 2.909 ( -10.525 0.000 -10.587) 14.928 3.277 ( -9.277 -0.000 9.491) 13.272 3.352 ( 6.841 0.000 -14.742) 16.252 3.828 ( -10.674 0.000 -4.915) 11.751 3.839 ( -6.973 -0.000 8.066) 10.662 4.095 ( 4.677 0.000 -9.025) 10.165 4.165 ( 0.038 -0.000 9.835) 9.835 4.363 ( -2.102 -0.000 4.389) 4.866 4.674 ( 0.262 -0.000 0.071) 0.271 5.303 ( 0.334 -0.000 1.962) 1.991 5.388 ( 0.560 0.000 -0.671) 0.874 5.405 ( 1.167 -0.000 1.416) 1.835 5.455 ( 0.945 0.000 -0.743) 1.202 5.982 ( 4.022 -0.000 1.698) 4.366 6.453 ( -2.955 0.000 -2.163) 3.662 6.582 ( -0.547 -0.000 4.085) 4.122 6.798 ( -0.985 0.000 -2.511) 2.697 9.329 ( 1.475 0.000 -0.213) 1.490 9.511 ( 0.829 0.000 -6.298) 6.353 12.615 ( -1.549 0.000 -0.461) 1.617 12.738 ( -0.986 -0.000 1.284) 1.619 13.777 ( 13.693 0.000 -8.159) 15.940 14.060 ( -0.534 -0.000 2.087) 2.155 14.121 ( 13.887 -0.000 8.918) 16.503 15.327 ( -0.448 -0.000 2.341) 2.384 15.332 ( 0.746 0.000 -0.345) 0.822 16.042 ( -27.313 -0.000 17.379) 32.373 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( -12.789 -0.000 1.658) 12.896 1.229 ( 12.789 0.000 -1.658) 12.896 1.628 ( -9.330 0.000 -3.400) 9.930 1.628 ( 9.330 -0.000 3.400) 9.930 2.117 ( -1.197 0.000 -0.025) 1.197 2.117 ( 1.197 -0.000 0.025) 1.197 2.251 ( -2.038 0.000 -4.567) 5.001 2.251 ( 2.038 -0.000 4.567) 5.001 2.840 ( -6.399 0.000 -4.741) 7.964 2.840 ( 6.399 -0.000 4.741) 7.964 3.065 ( 3.226 0.000 -6.490) 7.247 3.065 ( -3.226 -0.000 6.490) 7.247 3.578 ( 8.650 0.000 -6.940) 11.090 3.578 ( -8.650 -0.000 6.940) 11.090 4.175 ( 5.825 0.000 -6.508) 8.734 4.175 ( -5.825 -0.000 6.508) 8.734 4.556 ( -0.921 0.000 -8.017) 8.070 4.556 ( 0.921 -0.000 8.017) 8.070 5.352 ( 0.065 0.000 -2.172) 2.173 5.352 ( -0.065 -0.000 2.172) 2.173 5.480 ( 0.107 0.000 -1.377) 1.381 5.480 ( -0.107 -0.000 1.377) 1.381 6.230 ( -4.784 0.000 -2.943) 5.617 6.230 ( 4.784 -0.000 2.943) 5.617 6.681 ( -0.440 0.000 -4.623) 4.644 6.681 ( 0.440 -0.000 4.623) 4.644 9.405 ( -1.587 0.000 -1.390) 2.109 9.405 ( 1.587 -0.000 1.390) 2.109 12.663 ( -2.431 0.000 -0.952) 2.611 12.663 ( 2.431 -0.000 0.952) 2.611 14.024 ( 7.939 0.000 -8.614) 11.715 14.024 ( -7.939 -0.000 8.614) 11.715 15.073 ( -24.546 0.000 0.877) 24.562 15.073 ( 24.546 -0.000 -0.877) 24.562 15.376 ( -2.192 0.000 -0.739) 2.313 15.376 ( 2.192 -0.000 0.739) 2.313 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 7.240 7.240 0.000) 10.239 0.521 ( 12.436 12.436 0.000) 17.588 0.942 ( 21.680 21.680 0.000) 30.661 1.932 ( -2.454 -2.454 0.000) 3.471 2.014 ( 0.387 0.387 0.000) 0.548 2.095 ( -2.936 -2.936 0.000) 4.153 2.150 ( 1.733 1.733 0.000) 2.450 2.266 ( -4.343 -4.343 0.000) 6.142 2.447 ( 0.484 0.484 0.000) 0.685 3.186 ( -4.028 -4.028 0.000) 5.697 3.259 ( -5.709 -5.709 0.000) 8.073 3.402 ( -1.062 -1.062 0.000) 1.502 3.773 ( 2.473 2.473 0.000) 3.497 4.055 ( -4.718 -4.718 0.000) 6.672 4.072 ( 5.118 5.118 0.000) 7.238 4.168 ( 0.360 0.360 0.000) 0.510 4.366 ( -1.878 -1.878 0.000) 2.656 4.540 ( 1.475 1.475 0.000) 2.086 5.271 ( 0.257 0.257 0.000) 0.364 5.363 ( 0.311 0.311 0.000) 0.439 5.390 ( 0.967 0.967 0.000) 1.368 5.466 ( 0.097 0.097 0.000) 0.137 5.921 ( 1.666 1.666 0.000) 2.356 6.509 ( -1.283 -1.283 0.000) 1.814 6.546 ( 0.037 0.037 0.000) 0.052 6.841 ( -0.297 -0.297 0.000) 0.420 9.315 ( 0.552 0.552 0.000) 0.781 9.631 ( -2.265 -2.265 0.000) 3.204 12.624 ( -3.403 -3.403 0.000) 4.813 12.761 ( 1.670 1.670 0.000) 2.361 13.684 ( 9.455 9.455 0.000) 13.372 13.812 ( 1.536 1.536 0.000) 2.172 14.130 ( -2.987 -2.987 0.000) 4.224 15.281 ( -1.047 -1.047 0.000) 1.481 15.317 ( -0.050 -0.050 0.000) 0.070 15.941 ( -2.125 -2.125 0.000) 3.005 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 15.406 -0.020 -0.202) 15.407 1.170 ( 15.087 3.254 3.625) 15.854 1.605 ( -4.006 -2.586 -4.002) 6.225 1.798 ( 0.315 1.017 0.746) 1.300 2.020 ( 0.212 -2.966 4.675) 5.540 2.083 ( 0.298 0.261 1.764) 1.808 2.181 ( -0.860 -0.382 0.761) 1.210 2.264 ( 8.145 4.079 2.065) 9.340 2.529 ( 0.498 -10.743 4.424) 11.629 2.735 ( -5.860 0.301 -5.901) 8.322 3.093 ( -4.510 -0.762 2.655) 5.288 3.522 ( -8.486 5.333 -10.961) 14.853 3.552 ( -1.999 -3.642 4.584) 6.187 3.763 ( -0.829 5.603 -2.524) 6.200 4.153 ( -4.447 0.022 5.105) 6.771 4.228 ( 5.908 0.454 -6.362) 8.694 4.350 ( 0.504 2.247 6.388) 6.791 4.661 ( 0.360 -2.505 -3.015) 3.936 5.308 ( 0.157 -0.002 1.689) 1.696 5.402 ( 0.491 0.178 -2.231) 2.292 5.422 ( 1.416 -0.605 1.165) 1.931 5.486 ( 0.768 0.708 0.573) 1.191 6.070 ( 4.141 0.034 2.530) 4.853 6.374 ( -3.964 -0.542 -2.168) 4.550 6.589 ( 0.159 1.188 3.613) 3.807 6.787 ( -0.300 0.433 -3.245) 3.288 9.352 ( 1.216 -0.754 0.059) 1.432 9.471 ( -2.117 -2.140 -2.855) 4.149 12.586 ( -0.288 -1.227 2.660) 2.944 12.732 ( -1.197 2.481 -1.330) 3.059 13.937 ( -3.011 -2.058 6.644) 7.579 14.043 ( 2.544 1.818 0.801) 3.228 14.481 ( 24.851 -3.695 1.064) 25.147 15.240 ( -5.425 -3.549 2.787) 7.056 15.340 ( 0.754 -0.530 0.448) 1.025 15.618 ( -13.928 -0.019 -1.179) 13.978 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -11.945 6.625 -4.016) 14.238 1.305 ( -9.777 1.250 -9.640) 13.787 1.568 ( 6.454 -1.752 -0.158) 6.690 1.797 ( 5.804 0.477 0.782) 5.876 2.066 ( -1.817 -2.314 -0.559) 2.994 2.120 ( 0.680 -0.775 -0.615) 1.200 2.201 ( -1.040 -1.010 -0.528) 1.543 2.296 ( 1.875 1.350 2.523) 3.421 2.624 ( -6.243 -3.704 -3.451) 8.038 2.736 ( -2.196 -6.142 -7.905) 10.249 3.039 ( -1.493 -3.040 7.433) 8.168 3.270 ( 10.521 1.813 10.428) 14.924 3.570 ( -0.676 6.801 2.416) 7.249 3.805 ( 6.182 3.272 -5.014) 8.606 4.073 ( -3.929 1.434 4.828) 6.388 4.302 ( 4.692 1.713 -6.435) 8.146 4.474 ( -2.691 -4.588 -2.700) 5.965 4.585 ( 2.428 -0.465 2.007) 3.185 5.350 ( 0.126 -0.179 1.660) 1.674 5.357 ( 0.302 0.305 -2.129) 2.172 5.455 ( -1.503 -0.675 -1.166) 2.018 5.494 ( 0.086 1.046 -0.468) 1.149 6.131 ( -4.861 0.421 -2.582) 5.521 6.309 ( 3.738 -0.863 3.353) 5.096 6.679 ( -0.107 0.123 -1.549) 1.558 6.715 ( 1.500 1.068 0.279) 1.862 9.355 ( -1.855 -1.020 -0.218) 2.128 9.412 ( 0.439 -1.088 2.079) 2.387 12.627 ( -1.238 0.697 0.172) 1.431 12.692 ( 0.916 -1.159 1.229) 1.922 13.856 ( -10.326 3.421 11.470) 15.808 14.136 ( 2.882 0.480 -5.081) 5.861 14.611 ( -16.750 -2.480 -9.042) 19.195 15.303 ( 2.939 -4.015 -1.858) 5.311 15.366 ( 0.285 0.006 -1.594) 1.619 15.631 ( 25.999 -5.600 -3.345) 26.805 ======================= Grid point 8 (7/65) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( -5.706 5.706 -14.498) 16.592 0.525 ( -10.905 10.905 -3.945) 15.919 1.215 ( -14.142 14.142 -19.777) 28.127 1.941 ( 2.172 -2.172 -0.579) 3.126 2.001 ( 0.912 -0.912 0.506) 1.385 2.121 ( 0.872 -0.872 -1.094) 1.649 2.133 ( -0.314 0.314 3.154) 3.185 2.178 ( -0.423 0.423 0.869) 1.055 2.514 ( -0.229 0.229 -6.056) 6.064 3.013 ( 5.543 -5.543 11.771) 14.142 3.263 ( 0.689 -0.689 11.019) 11.062 3.442 ( -3.518 3.518 0.014) 4.976 3.863 ( 6.376 -6.376 -12.144) 15.125 3.918 ( 5.934 -5.934 5.526) 10.048 4.086 ( -0.303 0.303 3.232) 3.260 4.220 ( -1.969 1.969 -6.856) 7.400 4.382 ( 1.291 -1.291 -1.455) 2.335 4.673 ( 2.099 -2.099 -3.891) 4.894 5.299 ( -0.212 0.212 -2.296) 2.316 5.379 ( -0.187 0.187 -1.283) 1.310 5.392 ( -0.479 0.479 0.043) 0.678 5.448 ( -0.731 0.731 0.966) 1.415 5.934 ( -1.916 1.916 -1.103) 2.925 6.484 ( 1.351 -1.351 2.207) 2.919 6.593 ( 0.103 -0.103 -3.980) 3.983 6.812 ( 0.760 -0.760 1.676) 1.991 9.310 ( -0.588 0.588 0.436) 0.939 9.475 ( -2.476 2.476 7.752) 8.506 12.665 ( 2.157 -2.157 -1.219) 3.285 12.710 ( -1.157 1.157 3.902) 4.231 13.632 ( -9.820 9.820 5.853) 15.070 13.929 ( -2.483 2.483 -9.451) 10.082 14.058 ( -3.458 3.458 -0.403) 4.907 15.316 ( 0.054 -0.054 0.137) 0.157 15.326 ( -0.358 0.358 -1.167) 1.272 16.436 ( 24.353 -24.353 -25.749) 43.002 ======================= Grid point 9 (8/65) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( 7.803 7.803 0.000) 11.035 0.999 ( 11.425 11.425 0.000) 16.158 1.605 ( 8.049 8.049 0.000) 11.384 1.819 ( -3.359 -3.359 0.000) 4.750 1.956 ( -3.896 -3.896 0.000) 5.510 2.036 ( 0.673 0.673 0.000) 0.952 2.176 ( -0.727 -0.727 0.000) 1.028 2.188 ( 4.190 4.190 0.000) 5.926 2.332 ( -6.044 -6.044 0.000) 8.548 3.039 ( -4.922 -4.922 0.000) 6.960 3.161 ( 2.777 2.777 0.000) 3.928 3.281 ( -5.584 -5.584 0.000) 7.898 3.861 ( 2.372 2.372 0.000) 3.354 3.887 ( -2.270 -2.270 0.000) 3.210 4.123 ( -3.623 -3.623 0.000) 5.124 4.191 ( 0.508 0.508 0.000) 0.719 4.400 ( 4.454 4.454 0.000) 6.299 4.595 ( 1.036 1.036 0.000) 1.464 5.280 ( 0.144 0.144 0.000) 0.204 5.379 ( 0.409 0.409 0.000) 0.578 5.439 ( 1.215 1.215 0.000) 1.719 5.467 ( -0.078 -0.078 0.000) 0.111 5.996 ( 1.781 1.781 0.000) 2.519 6.438 ( -2.075 -2.075 0.000) 2.935 6.564 ( 0.927 0.927 0.000) 1.311 6.835 ( 0.171 0.171 0.000) 0.242 9.330 ( 0.052 0.052 0.000) 0.073 9.510 ( -3.522 -3.522 0.000) 4.981 12.529 ( -1.139 -1.139 0.000) 1.611 12.851 ( 2.603 2.603 0.000) 3.681 13.840 ( -3.899 -3.899 0.000) 5.514 13.881 ( 1.613 1.613 0.000) 2.281 14.220 ( 9.038 9.038 0.000) 12.781 15.216 ( -1.939 -1.939 0.000) 2.742 15.318 ( 0.026 0.026 0.000) 0.037 15.786 ( -5.647 -5.647 0.000) 7.986 ======================= Grid point 10 (9/65) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 10.263 3.039 2.081) 10.904 1.499 ( -1.264 3.797 -6.018) 7.227 1.553 ( 10.554 3.191 4.022) 11.736 1.716 ( -3.371 -2.168 -2.874) 4.932 1.924 ( -0.779 -6.094 6.813) 9.174 2.061 ( -0.990 -3.533 -0.136) 3.672 2.119 ( -1.003 -3.774 1.743) 4.276 2.255 ( -1.481 -7.402 4.725) 8.906 2.445 ( -2.729 -1.744 -4.893) 5.868 2.726 ( 5.934 -0.738 -1.543) 6.175 3.010 ( 0.425 -2.386 -1.193) 2.701 3.393 ( -7.820 6.285 -8.000) 12.832 3.604 ( -2.234 7.858 11.028) 13.724 3.963 ( -0.448 3.156 -2.972) 4.358 4.015 ( 0.073 0.121 4.859) 4.861 4.341 ( 5.997 -1.800 -2.307) 6.673 4.419 ( -1.169 3.386 1.469) 3.872 4.589 ( -0.750 -3.416 -6.959) 7.789 5.309 ( -0.081 -0.021 1.482) 1.484 5.415 ( 0.554 0.450 -2.704) 2.797 5.446 ( 2.005 -0.686 1.411) 2.546 5.492 ( -0.567 -0.371 0.203) 0.708 6.131 ( 2.489 -0.985 3.463) 4.377 6.295 ( -3.043 0.360 -2.466) 3.934 6.623 ( 0.092 1.328 3.052) 3.330 6.810 ( 0.690 1.295 -3.634) 3.919 9.344 ( 0.387 -1.507 0.251) 1.576 9.374 ( -1.686 -2.596 -0.875) 3.217 12.566 ( 0.124 -0.505 3.126) 3.169 12.771 ( -1.459 3.345 -4.180) 5.549 13.774 ( -6.696 -0.992 11.939) 13.725 14.119 ( 1.889 0.374 4.992) 5.350 14.860 ( 25.051 -11.038 -5.034) 27.834 15.041 ( -7.933 -0.565 -6.645) 10.364 15.343 ( 1.005 -0.856 0.996) 1.654 15.415 ( -5.153 -2.059 -1.760) 5.822 ======================= Grid point 11 (10/65) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -10.141 10.141 -2.861) 14.625 1.125 ( -6.729 6.729 -16.098) 18.700 1.606 ( 3.165 -3.165 -2.607) 5.179 1.920 ( 2.210 -2.210 0.013) 3.126 1.955 ( 0.798 -0.798 -1.869) 2.184 2.136 ( 0.462 -0.462 -0.097) 0.660 2.176 ( 0.324 -0.324 0.677) 0.817 2.361 ( -5.067 5.067 -6.094) 9.407 2.500 ( 6.697 -6.697 10.005) 13.777 2.646 ( 3.143 -3.143 -9.757) 10.722 2.974 ( -1.823 1.823 8.021) 8.425 3.411 ( 4.399 -4.399 12.982) 14.395 3.676 ( -4.450 4.450 -0.593) 6.321 3.834 ( 1.339 -1.339 -1.542) 2.442 4.142 ( -2.126 2.126 -2.859) 4.150 4.321 ( 1.350 -1.350 1.472) 2.410 4.396 ( 1.835 -1.835 -6.950) 7.419 4.609 ( 2.363 -2.363 1.774) 3.784 5.350 ( 0.316 -0.316 2.057) 2.105 5.373 ( -0.337 0.337 -3.028) 3.065 5.419 ( -0.290 0.290 -1.418) 1.476 5.509 ( -0.624 0.624 -0.683) 1.116 6.080 ( -2.911 2.911 -2.531) 4.832 6.339 ( 2.267 -2.267 3.536) 4.773 6.679 ( -0.107 0.107 -0.723) 0.739 6.748 ( 0.339 -0.339 -1.085) 1.186 9.319 ( -0.226 0.226 0.313) 0.447 9.400 ( 0.529 -0.529 2.077) 2.208 12.642 ( -0.597 0.597 4.932) 5.004 12.663 ( 0.226 -0.226 -2.897) 2.915 13.790 ( -8.054 8.054 13.877) 17.952 14.174 ( 0.533 -0.533 -3.577) 3.656 14.388 ( -5.722 5.722 -15.236) 17.251 15.282 ( 2.305 -2.305 -1.047) 3.424 15.367 ( 0.355 -0.355 -1.487) 1.569 15.865 ( 20.615 -20.615 -5.743) 29.714 ======================= Grid point 13 (11/65) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 10.969 10.969 0.000) 15.513 1.444 ( 10.523 10.523 0.000) 14.882 1.664 ( -3.833 -3.833 0.000) 5.420 1.664 ( -0.876 -0.876 0.000) 1.239 1.787 ( -4.920 -4.920 0.000) 6.958 2.028 ( -7.864 -7.864 0.000) 11.122 2.067 ( 0.825 0.825 0.000) 1.166 2.080 ( -4.194 -4.194 0.000) 5.931 2.541 ( 8.709 8.709 0.000) 12.317 2.878 ( -2.914 -2.914 0.000) 4.121 3.000 ( -6.808 -6.808 0.000) 9.629 3.338 ( 5.251 5.251 0.000) 7.426 3.879 ( 1.007 1.007 0.000) 1.424 3.916 ( -5.818 -5.818 0.000) 8.228 3.983 ( 3.493 3.493 0.000) 4.939 4.187 ( -0.868 -0.868 0.000) 1.228 4.584 ( 3.781 3.781 0.000) 5.348 4.620 ( 0.266 0.266 0.000) 0.376 5.283 ( 0.008 0.008 0.000) 0.012 5.392 ( 0.236 0.236 0.000) 0.334 5.461 ( -0.165 -0.165 0.000) 0.234 5.474 ( 0.498 0.498 0.000) 0.704 6.047 ( 0.675 0.675 0.000) 0.954 6.363 ( -1.422 -1.422 0.000) 2.011 6.606 ( 0.887 0.887 0.000) 1.254 6.862 ( 1.032 1.032 0.000) 1.460 9.318 ( -0.497 -0.497 0.000) 0.703 9.374 ( -2.827 -2.827 0.000) 3.999 12.521 ( 0.433 0.433 0.000) 0.612 12.950 ( 2.013 2.013 0.000) 2.847 13.657 ( -3.878 -3.878 0.000) 5.485 13.929 ( 0.756 0.756 0.000) 1.070 14.550 ( 6.079 6.079 0.000) 8.597 15.162 ( -0.180 -0.180 0.000) 0.255 15.317 ( -0.086 -0.086 0.000) 0.122 15.512 ( -7.244 -7.244 0.000) 10.244 ======================= Grid point 14 (12/65) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -4.998 4.998 -2.005) 7.348 1.586 ( -0.269 0.269 -0.416) 0.564 1.610 ( -1.432 1.432 -7.083) 7.367 1.786 ( 7.043 -7.043 9.528) 13.783 1.849 ( 2.423 -2.423 2.839) 4.450 1.901 ( 1.522 -1.522 2.270) 3.128 2.029 ( 5.991 -5.991 2.525) 8.840 2.201 ( 1.772 -1.772 7.871) 8.260 2.365 ( -3.004 3.004 -9.747) 10.633 2.745 ( 5.247 -5.247 -12.395) 14.446 3.041 ( 1.085 -1.085 8.639) 8.774 3.387 ( -9.260 9.260 -9.801) 16.357 3.730 ( -3.063 3.063 14.029) 14.682 3.827 ( -2.569 2.569 4.482) 5.769 4.156 ( 2.379 -2.379 1.289) 3.604 4.363 ( 1.531 -1.531 -2.050) 2.981 4.433 ( -0.165 0.165 -2.449) 2.460 4.544 ( 0.183 -0.183 -8.798) 8.802 5.307 ( -0.061 0.061 1.383) 1.386 5.440 ( -0.029 0.029 -1.643) 1.644 5.462 ( -0.362 0.362 -1.063) 1.180 5.465 ( 1.854 -1.854 1.259) 2.909 6.139 ( 1.089 -1.089 3.655) 3.966 6.272 ( -1.221 1.221 -2.374) 2.936 6.637 ( -0.644 0.644 2.745) 2.893 6.837 ( -0.261 0.261 -3.707) 3.726 9.315 ( 0.210 -0.210 -0.114) 0.318 9.339 ( 1.343 -1.343 0.061) 1.901 12.564 ( -0.106 0.106 2.780) 2.784 12.791 ( -2.514 2.514 -5.151) 6.259 13.690 ( -2.882 2.882 12.447) 13.097 14.140 ( 0.121 -0.121 6.756) 6.758 14.950 ( -5.282 5.282 -11.805) 13.969 14.999 ( 18.394 -18.394 -6.928) 26.920 15.334 ( 1.768 -1.768 1.415) 2.873 15.352 ( 1.547 -1.547 0.860) 2.351 ======================= Grid point 17 (13/65) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -0.000 -0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.569 ( 0.000 0.000 0.000) 0.000 1.645 ( 0.000 0.000 0.000) 0.000 1.821 ( 0.000 0.000 0.000) 0.000 1.839 ( -0.000 -0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 2.089 ( 0.000 0.000 0.000) 0.000 2.728 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.845 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.743 ( 0.000 0.000 0.000) 0.000 3.908 ( 0.000 0.000 0.000) 0.000 4.113 ( -0.000 -0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 5.282 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.457 ( 0.000 0.000 0.000) 0.000 5.483 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.624 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 9.305 ( 0.000 0.000 0.000) 0.000 9.312 ( 0.000 0.000 0.000) 0.000 12.535 ( 0.000 0.000 0.000) 0.000 12.993 ( 0.000 0.000 0.000) 0.000 13.574 ( 0.000 0.000 0.000) 0.000 13.944 ( 0.000 0.000 0.000) 0.000 14.675 ( 0.000 0.000 0.000) 0.000 15.208 ( 0.000 0.000 0.000) 0.000 15.297 ( 0.000 0.000 0.000) 0.000 15.316 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 35 (14/65) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( -18.274 -0.000 0.000) 18.274 0.392 ( -19.223 -0.000 0.000) 19.223 0.610 ( -29.965 -0.000 0.000) 29.965 1.956 ( 3.716 0.000 -0.000) 3.716 2.015 ( -0.808 -0.000 0.000) 0.808 2.108 ( 5.250 0.000 -0.000) 5.250 2.128 ( -2.834 -0.000 0.000) 2.834 2.350 ( 1.959 0.000 -0.000) 1.959 2.440 ( -3.448 -0.000 0.000) 3.448 3.258 ( 6.209 0.000 -0.000) 6.209 3.292 ( 10.284 0.000 -0.000) 10.284 3.453 ( -3.587 -0.000 0.000) 3.587 3.729 ( -1.767 -0.000 0.000) 1.767 3.944 ( -1.883 -0.000 0.000) 1.883 4.093 ( 6.818 0.000 -0.000) 6.818 4.179 ( -1.868 -0.000 0.000) 1.868 4.386 ( 2.546 0.000 -0.000) 2.546 4.551 ( -4.145 -0.000 0.000) 4.145 5.269 ( -0.374 -0.000 0.000) 0.374 5.366 ( -0.942 -0.000 0.000) 0.942 5.376 ( -0.523 -0.000 0.000) 0.523 5.464 ( -0.134 -0.000 0.000) 0.134 5.904 ( -1.970 -0.000 0.000) 1.970 6.522 ( 1.387 0.000 -0.000) 1.387 6.543 ( 0.434 0.000 -0.000) 0.434 6.844 ( 0.408 0.000 -0.000) 0.408 9.309 ( -0.808 -0.000 0.000) 0.808 9.661 ( 1.711 0.000 -0.000) 1.711 12.685 ( 3.374 0.000 -0.000) 3.374 12.718 ( 0.787 0.000 -0.000) 0.787 13.587 ( -13.665 -0.000 0.000) 13.665 13.819 ( -3.954 -0.000 0.000) 3.954 14.162 ( 4.024 0.000 -0.000) 4.024 15.293 ( 0.592 0.000 -0.000) 0.592 15.325 ( -0.368 -0.000 0.000) 0.368 15.932 ( 4.562 0.000 -0.000) 4.562 ======================= Grid point 36 (15/65) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 6.008 -0.000 10.413) 12.021 0.538 ( 13.405 -0.000 11.675) 17.776 1.041 ( 19.858 -0.000 25.738) 32.508 1.950 ( -5.385 0.000 -0.359) 5.397 2.024 ( 0.806 -0.000 0.758) 1.106 2.105 ( -0.835 0.000 -0.371) 0.914 2.144 ( 1.154 -0.000 0.879) 1.451 2.183 ( 1.725 0.000 -5.417) 5.685 2.511 ( 2.328 -0.000 6.196) 6.619 3.098 ( -7.840 0.000 -12.245) 14.539 3.242 ( 3.745 0.000 -14.926) 15.388 3.380 ( 1.053 0.000 -0.503) 1.167 3.974 ( -7.224 -0.000 12.393) 14.345 3.998 ( -5.302 0.000 -1.430) 5.492 4.086 ( -4.268 0.000 -2.816) 5.114 4.168 ( -0.979 -0.000 9.177) 9.229 4.395 ( -0.844 -0.000 0.807) 1.167 4.709 ( -4.916 -0.000 2.680) 5.599 5.297 ( 0.211 -0.000 2.301) 2.311 5.379 ( 0.347 -0.000 0.887) 0.953 5.385 ( 0.789 -0.000 1.220) 1.453 5.440 ( 0.492 0.000 -1.782) 1.849 5.916 ( 2.394 -0.000 0.915) 2.563 6.497 ( -1.439 0.000 -2.137) 2.577 6.594 ( -0.479 -0.000 4.212) 4.239 6.822 ( -1.448 0.000 -1.055) 1.791 9.304 ( 0.891 0.000 -0.432) 0.990 9.434 ( 7.407 0.000 -8.179) 11.034 12.657 ( -2.284 0.000 -2.166) 3.148 12.729 ( 2.105 0.000 -1.877) 2.821 13.517 ( 10.434 0.000 -5.141) 11.631 13.933 ( 5.735 -0.000 8.595) 10.333 13.987 ( 7.192 -0.000 0.427) 7.205 15.316 ( 1.119 -0.000 0.493) 1.222 15.320 ( 0.383 0.000 -0.398) 0.552 16.752 ( -43.452 -0.000 27.796) 51.582 ======================= Grid point 37 (16/65) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 13.969 -0.000 3.868) 14.495 1.293 ( 8.879 -0.000 10.534) 13.777 1.590 ( -8.254 0.000 -1.362) 8.366 1.793 ( -5.401 0.000 -0.928) 5.481 2.088 ( 1.466 -0.000 0.626) 1.593 2.128 ( 0.214 -0.000 0.832) 0.859 2.215 ( 1.405 -0.000 1.759) 2.251 2.272 ( 1.389 0.000 -0.856) 1.632 2.658 ( 6.490 -0.000 4.567) 7.936 2.803 ( 5.101 -0.000 5.686) 7.639 3.109 ( 0.478 0.000 -15.219) 15.226 3.224 ( -9.234 0.000 0.260) 9.237 3.501 ( -4.137 0.000 -7.106) 8.223 3.762 ( -8.751 -0.000 4.645) 9.908 4.063 ( 4.470 0.000 -3.947) 5.963 4.280 ( -4.327 -0.000 6.636) 7.922 4.534 ( 1.399 -0.000 7.956) 8.078 4.577 ( -1.402 0.000 -6.711) 6.856 5.352 ( -0.150 0.000 -1.919) 1.925 5.354 ( -0.117 -0.000 2.442) 2.445 5.470 ( 0.812 0.000 -0.524) 0.966 5.473 ( 0.709 -0.000 2.165) 2.278 6.128 ( 5.279 -0.000 2.418) 5.806 6.318 ( -3.966 0.000 -3.299) 5.159 6.681 ( -0.411 -0.000 5.113) 5.129 6.701 ( -1.565 0.000 -3.660) 3.981 9.366 ( 2.160 -0.000 0.434) 2.203 9.423 ( -0.039 0.000 -2.579) 2.579 12.619 ( 1.655 -0.000 0.249) 1.673 12.706 ( -1.512 0.000 -1.868) 2.403 13.820 ( 11.840 0.000 -10.849) 16.059 14.130 ( -2.672 -0.000 5.234) 5.877 14.640 ( 18.131 -0.000 7.136) 19.485 15.344 ( 1.300 0.000 -0.167) 1.310 15.361 ( -1.328 -0.000 1.995) 2.397 15.692 ( -31.556 -0.000 6.841) 32.289 ======================= Grid point 38 (17/65) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -17.376 -0.000 4.929) 18.062 1.141 ( -13.361 0.000 -3.295) 13.761 1.653 ( 7.743 -0.000 4.654) 9.034 1.767 ( -7.942 0.000 -3.910) 8.853 2.050 ( 0.636 0.000 -7.071) 7.100 2.076 ( -1.622 0.000 -0.320) 1.653 2.183 ( 0.507 0.000 -0.483) 0.700 2.226 ( -6.016 0.000 -0.186) 6.019 2.689 ( -7.253 0.000 -3.125) 7.898 2.707 ( 8.245 -0.000 5.696) 10.021 3.079 ( 9.684 0.000 -10.259) 14.108 3.450 ( 2.958 -0.000 13.796) 14.110 3.650 ( 1.034 -0.000 6.146) 6.232 3.668 ( 9.759 0.000 -5.122) 11.021 4.141 ( 2.870 0.000 -6.134) 6.773 4.222 ( -6.791 -0.000 9.164) 11.406 4.330 ( 0.652 0.000 -9.102) 9.125 4.688 ( -0.676 -0.000 3.043) 3.117 5.309 ( -0.259 0.000 -1.587) 1.608 5.400 ( -0.580 -0.000 2.188) 2.264 5.429 ( -1.177 0.000 -1.506) 1.911 5.477 ( -1.177 0.000 -0.043) 1.178 6.070 ( -4.577 0.000 -2.428) 5.181 6.380 ( 4.302 -0.000 1.987) 4.738 6.576 ( -0.043 0.000 -3.791) 3.791 6.782 ( 0.562 -0.000 3.219) 3.268 9.360 ( -1.470 0.000 -0.146) 1.477 9.494 ( 2.044 -0.000 3.401) 3.968 12.602 ( -0.288 0.000 -1.020) 1.059 12.703 ( 2.261 0.000 -1.956) 2.990 13.977 ( 7.106 0.000 -7.548) 10.367 14.007 ( -8.841 -0.000 5.037) 10.175 14.524 ( -25.878 0.000 -2.637) 26.012 15.280 ( 5.044 0.000 -4.274) 6.611 15.350 ( -1.018 -0.000 0.230) 1.043 15.608 ( 16.090 -0.000 -0.834) 16.111 ======================= Grid point 40 (18/65) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 12.721 4.483 4.444) 14.201 0.846 ( 16.604 3.167 4.764) 17.562 1.510 ( 12.937 4.299 9.719) 16.742 1.848 ( -5.581 2.719 0.026) 6.208 2.008 ( 0.798 -3.313 0.864) 3.516 2.089 ( -0.862 1.070 3.171) 3.456 2.161 ( 1.944 -1.301 -1.934) 3.035 2.189 ( 0.368 0.558 0.719) 0.981 2.520 ( 0.438 -5.036 5.610) 7.551 2.885 ( -7.522 -1.443 -12.082) 14.305 3.200 ( -5.228 -4.838 0.035) 7.124 3.480 ( 2.384 6.671 -0.196) 7.087 3.746 ( -9.001 -4.022 -3.450) 10.445 3.821 ( -2.599 -1.618 -0.220) 3.070 4.110 ( 3.312 1.087 -5.633) 6.625 4.231 ( -1.205 3.784 6.805) 7.879 4.352 ( -1.095 -0.711 2.957) 3.233 4.654 ( 0.011 -1.704 1.041) 1.997 5.304 ( 0.263 0.159 2.113) 2.136 5.388 ( 0.754 -0.015 0.414) 0.860 5.402 ( 0.598 -0.110 -0.660) 0.897 5.467 ( 1.041 1.010 0.259) 1.473 5.991 ( 3.560 0.948 1.769) 4.086 6.442 ( -2.761 -1.067 -2.272) 3.731 6.590 ( -0.175 0.654 3.797) 3.857 6.797 ( -0.692 -0.079 -2.617) 2.708 9.327 ( 1.108 -0.110 -0.274) 1.147 9.498 ( -0.293 -1.256 -5.197) 5.354 12.610 ( -2.163 -0.930 2.112) 3.163 12.739 ( 0.655 0.761 -2.499) 2.693 13.841 ( 9.183 6.239 -4.599) 12.017 14.073 ( 2.153 1.126 1.396) 2.802 14.085 ( 9.981 -3.097 10.152) 14.569 15.305 ( -1.507 -2.294 1.795) 3.279 15.330 ( 0.238 0.031 1.357) 1.378 15.968 ( -20.643 -6.828 11.118) 24.421 ======================= Grid point 41 (19/65) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( -6.463 3.216 -3.756) 8.138 1.261 ( 6.463 3.216 3.756) 8.138 1.631 ( -9.436 0.312 -4.118) 10.300 1.631 ( 9.436 0.312 4.118) 10.300 2.100 ( -0.515 -1.769 -0.796) 2.007 2.100 ( 0.515 -1.769 0.796) 2.007 2.236 ( -2.184 -1.462 -4.568) 5.270 2.236 ( 2.184 -1.462 4.568) 5.270 2.748 ( 0.721 -8.356 -4.428) 9.485 2.748 ( -0.721 -8.356 4.428) 9.485 3.085 ( -4.496 2.558 -7.265) 8.918 3.085 ( 4.496 2.558 7.265) 8.918 3.660 ( 3.599 6.988 -7.589) 10.925 3.660 ( -3.599 6.988 7.589) 10.925 4.187 ( 6.133 1.020 -7.342) 9.620 4.187 ( -6.133 1.020 7.342) 9.620 4.532 ( -1.132 -2.311 -6.614) 7.097 4.532 ( 1.132 -2.311 6.614) 7.097 5.351 ( 0.171 -0.013 -2.281) 2.288 5.351 ( -0.171 -0.013 2.281) 2.288 5.482 ( -0.591 0.121 -1.246) 1.385 5.482 ( 0.591 0.121 1.246) 1.385 6.226 ( -4.291 -0.315 -3.286) 5.414 6.226 ( 4.291 -0.315 3.286) 5.414 6.690 ( -0.185 0.879 -4.612) 4.699 6.690 ( 0.185 0.879 4.612) 4.699 9.390 ( -1.459 -1.389 -1.181) 2.335 9.390 ( 1.459 -1.389 1.181) 2.335 12.661 ( -0.779 -0.135 -2.934) 3.039 12.661 ( 0.779 -0.135 2.934) 3.039 14.036 ( 6.609 1.153 -8.952) 11.187 14.036 ( -6.609 1.153 8.952) 11.187 15.006 ( -21.817 -5.948 -0.948) 22.633 15.006 ( 21.817 -5.948 0.948) 22.633 15.384 ( -2.606 0.283 -1.670) 3.108 15.384 ( 2.606 0.283 1.670) 3.108 ======================= Grid point 44 (20/65) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -8.017 18.703 -0.000) 20.349 0.806 ( 7.190 15.031 -0.000) 16.662 1.379 ( 13.019 20.758 -0.000) 24.503 1.863 ( -1.098 -4.315 0.000) 4.453 1.995 ( -0.067 -5.472 0.000) 5.473 2.033 ( -0.272 1.352 -0.000) 1.379 2.178 ( 0.301 0.728 -0.000) 0.787 2.220 ( -5.578 -0.722 -0.000) 5.625 2.461 ( -5.997 0.905 -0.000) 6.065 3.063 ( 0.700 -12.160 0.000) 12.180 3.112 ( 1.667 -3.344 0.000) 3.737 3.441 ( -8.685 3.009 -0.000) 9.192 3.793 ( 4.899 0.040 0.000) 4.899 3.900 ( -0.205 -10.072 0.000) 10.074 4.104 ( 6.847 -0.646 0.000) 6.877 4.221 ( -2.269 4.445 -0.000) 4.990 4.313 ( 1.321 -3.169 0.000) 3.433 4.617 ( -2.184 4.843 -0.000) 5.313 5.278 ( 0.029 0.415 -0.000) 0.416 5.378 ( -0.356 1.055 -0.000) 1.114 5.414 ( 1.191 1.401 -0.000) 1.839 5.468 ( -0.013 0.089 -0.000) 0.090 5.969 ( 0.902 3.002 -0.000) 3.135 6.469 ( -0.952 -2.765 0.000) 2.924 6.544 ( 0.925 -0.099 0.000) 0.930 6.833 ( 0.015 -0.383 0.000) 0.383 9.331 ( -0.065 0.964 -0.000) 0.966 9.578 ( -2.974 -3.050 0.000) 4.260 12.569 ( -2.832 -1.913 -0.000) 3.417 12.770 ( 4.865 -0.661 0.000) 4.910 13.889 ( -2.197 5.416 -0.000) 5.844 13.913 ( -3.500 6.632 -0.000) 7.499 14.097 ( 4.104 6.376 -0.000) 7.583 15.254 ( -1.708 -1.675 -0.000) 2.392 15.323 ( -0.605 0.529 -0.000) 0.803 15.831 ( 1.018 -8.132 0.000) 8.196 ======================= Grid point 45 (21/65) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 13.337 3.468 9.093) 16.510 1.280 ( 13.634 7.600 2.070) 15.745 1.577 ( -2.426 -0.341 -4.876) 5.457 1.794 ( -4.541 -0.758 1.369) 4.803 1.929 ( 0.610 -5.916 3.714) 7.012 2.075 ( -1.013 -1.348 1.441) 2.218 2.157 ( -1.920 -2.248 0.873) 3.082 2.309 ( -3.720 -8.503 6.360) 11.251 2.389 ( 8.016 5.865 2.266) 10.188 2.734 ( -6.191 -0.960 -11.944) 13.488 3.017 ( -1.230 -5.373 -0.827) 5.574 3.495 ( -3.152 -0.294 2.061) 3.778 3.675 ( -3.138 7.274 -0.498) 7.937 3.883 ( 3.152 5.808 -3.175) 7.331 4.127 ( -5.596 -2.100 6.487) 8.821 4.218 ( 5.081 -1.843 -1.785) 5.693 4.417 ( 1.503 3.888 -1.793) 4.537 4.604 ( -0.737 -2.730 -3.227) 4.291 5.311 ( -0.044 0.235 2.117) 2.131 5.406 ( 0.574 0.179 -1.870) 1.964 5.409 ( 1.200 -0.500 0.318) 1.338 5.498 ( 0.090 0.379 0.999) 1.072 6.075 ( 2.845 0.532 2.935) 4.122 6.358 ( -2.976 -1.090 -2.501) 4.037 6.618 ( 0.453 1.497 3.290) 3.643 6.799 ( 0.357 0.783 -3.380) 3.488 9.333 ( 0.507 -1.011 -0.102) 1.136 9.418 ( -2.362 -2.908 -1.740) 4.131 12.565 ( -0.232 -0.675 3.539) 3.610 12.788 ( -0.057 2.791 -5.767) 6.407 13.896 ( -5.267 -2.532 11.520) 12.917 14.087 ( 1.237 3.251 7.813) 8.553 14.404 ( 19.584 -3.210 -4.362) 20.319 15.164 ( -4.655 -3.534 -0.839) 5.904 15.331 ( 0.272 -0.468 0.785) 0.953 15.577 ( -10.202 -4.160 -3.574) 11.583 ======================= Grid point 46 (22/65) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( -7.804 10.769 -4.628) 14.082 1.347 ( -11.481 2.931 -7.351) 13.944 1.541 ( 3.115 -0.507 -1.410) 3.457 1.813 ( 6.491 1.147 -0.432) 6.606 1.993 ( -2.519 -4.817 -1.334) 5.598 2.101 ( 2.838 -1.100 0.765) 3.138 2.168 ( 0.158 -2.734 0.262) 2.751 2.299 ( 7.455 -1.524 6.170) 9.797 2.499 ( -3.585 -7.859 2.270) 8.931 2.591 ( 2.233 -7.468 -8.778) 11.739 3.048 ( -5.134 3.875 -3.234) 7.200 3.295 ( 6.448 0.910 12.427) 14.030 3.741 ( -2.797 9.308 1.976) 9.918 3.864 ( -1.384 2.480 -2.533) 3.806 4.137 ( -0.152 4.837 3.061) 5.726 4.327 ( 4.732 0.291 -8.177) 9.452 4.368 ( -4.441 -5.727 0.647) 7.276 4.547 ( 3.586 -3.218 1.709) 5.112 5.347 ( -0.101 -0.027 2.184) 2.187 5.368 ( 0.646 0.863 -2.655) 2.866 5.441 ( -1.753 -0.722 -1.481) 2.406 5.507 ( 0.835 0.063 0.170) 0.855 6.148 ( -3.600 1.204 -2.903) 4.779 6.286 ( 3.004 -1.436 3.440) 4.788 6.690 ( -0.908 0.933 0.771) 1.513 6.735 ( 0.952 0.773 -1.623) 2.034 9.331 ( -0.923 -1.174 0.036) 1.494 9.382 ( 1.234 -1.772 1.190) 2.466 12.645 ( -0.443 1.034 1.086) 1.564 12.670 ( -0.084 -0.825 -0.107) 0.836 13.946 ( -7.152 5.237 14.086) 16.643 14.143 ( 2.520 0.069 -5.709) 6.241 14.568 ( -12.087 -1.092 -14.314) 18.766 15.174 ( 10.733 -8.895 -2.681) 14.195 15.356 ( 0.294 -0.929 -1.339) 1.656 15.500 ( 12.521 -6.440 2.634) 14.324 ======================= Grid point 48 (23/65) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -1.365 17.580 -0.000) 17.633 1.246 ( 8.724 12.697 -0.000) 15.406 1.694 ( -1.675 1.747 -0.000) 2.420 1.729 ( -2.421 -5.337 0.000) 5.860 1.882 ( -4.253 -3.068 -0.000) 5.244 2.058 ( 0.011 1.364 -0.000) 1.364 2.144 ( -2.239 -2.435 0.000) 3.308 2.228 ( -11.395 -4.109 -0.000) 12.113 2.364 ( 7.955 11.740 -0.000) 14.181 2.851 ( 2.673 -12.154 0.000) 12.444 3.221 ( 6.588 3.391 0.000) 7.410 3.225 ( -12.252 -1.466 -0.000) 12.339 3.768 ( 6.487 -8.903 0.000) 11.015 3.932 ( 3.528 4.790 -0.000) 5.949 4.022 ( -4.316 -5.851 0.000) 7.271 4.252 ( -4.277 4.833 -0.000) 6.454 4.429 ( 9.642 -0.704 0.000) 9.668 4.653 ( -2.219 3.131 -0.000) 3.838 5.284 ( -0.135 0.286 -0.000) 0.317 5.395 ( -0.355 1.224 -0.000) 1.275 5.460 ( 0.791 0.839 -0.000) 1.153 5.465 ( -0.232 -0.072 -0.000) 0.243 6.039 ( 0.196 2.388 -0.000) 2.396 6.387 ( -0.921 -2.982 0.000) 3.121 6.579 ( 1.699 0.564 0.000) 1.791 6.841 ( 0.888 0.503 0.000) 1.020 9.334 ( -0.936 0.349 -0.000) 0.999 9.442 ( -3.665 -3.199 -0.000) 4.865 12.521 ( -0.567 0.214 -0.000) 0.606 12.865 ( 5.800 -1.104 0.000) 5.905 13.749 ( -4.937 -5.201 0.000) 7.171 13.942 ( -2.141 4.063 -0.000) 4.593 14.491 ( 0.619 18.125 -0.000) 18.136 15.177 ( -1.275 -2.116 0.000) 2.471 15.322 ( -0.477 0.390 -0.000) 0.617 15.624 ( -3.319 -9.643 0.000) 10.199 ======================= Grid point 49 (24/65) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 10.800 7.262 6.551) 14.570 1.570 ( -0.928 3.793 -1.845) 4.319 1.655 ( 1.347 2.814 1.407) 3.423 1.687 ( 4.094 2.402 1.222) 4.901 1.775 ( -2.938 -8.354 7.330) 11.495 1.937 ( 0.949 -8.276 1.216) 8.418 1.990 ( -5.018 -6.991 0.813) 8.644 2.177 ( 0.584 -0.938 6.738) 6.828 2.462 ( -5.994 2.342 -12.956) 14.466 2.651 ( 3.845 -5.784 -12.994) 14.734 3.004 ( 2.391 1.241 9.183) 9.570 3.512 ( -2.422 5.003 -8.778) 10.389 3.756 ( -2.027 5.627 13.125) 14.424 3.955 ( -7.578 0.422 7.591) 10.734 4.077 ( 4.868 3.005 -0.963) 5.801 4.261 ( 5.940 -5.940 2.162) 8.673 4.487 ( -2.480 2.801 -6.151) 7.200 4.542 ( 0.193 -1.129 -9.810) 9.877 5.312 ( -0.359 0.344 2.150) 2.206 5.425 ( 1.674 -1.171 1.270) 2.405 5.429 ( 0.901 0.782 -2.133) 2.444 5.481 ( -1.060 -0.695 -0.343) 1.313 6.115 ( 1.228 -0.532 3.967) 4.186 6.301 ( -1.523 0.177 -2.739) 3.139 6.647 ( -0.235 0.933 2.918) 3.073 6.834 ( 0.592 0.914 -3.722) 3.878 9.317 ( 0.377 -1.099 -0.008) 1.162 9.327 ( -0.952 -1.805 -0.407) 2.081 12.564 ( 0.156 0.151 2.988) 2.996 12.830 ( -1.171 2.363 -7.669) 8.110 13.754 ( -3.503 -0.873 13.555) 14.027 14.154 ( -1.236 2.967 12.011) 12.434 14.637 ( 16.120 -10.168 -7.830) 20.605 15.046 ( -3.791 0.956 -10.435) 11.144 15.326 ( 0.423 -0.716 0.656) 1.059 15.355 ( -3.291 -3.247 -0.586) 4.660 ======================= Grid point 52 (25/65) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 5.473 15.828 -0.000) 16.747 1.586 ( -1.387 -2.734 0.000) 3.065 1.658 ( 8.535 9.602 -0.000) 12.847 1.660 ( -4.289 -1.694 -0.000) 4.611 1.682 ( -7.304 -3.058 -0.000) 7.919 1.939 ( -8.151 -0.638 -0.000) 8.176 1.975 ( -6.013 -6.134 0.000) 8.590 2.088 ( -0.040 1.082 -0.000) 1.083 2.696 ( 3.023 6.521 -0.000) 7.187 2.697 ( 5.648 -10.514 0.000) 11.934 3.003 ( -9.139 2.835 -0.000) 9.568 3.438 ( 5.170 4.527 0.000) 6.872 3.762 ( 10.553 -9.971 0.000) 14.519 3.802 ( -4.805 -4.988 0.000) 6.926 4.088 ( 1.478 4.398 -0.000) 4.640 4.236 ( -7.199 5.338 -0.000) 8.962 4.568 ( 6.163 -2.267 0.000) 6.567 4.661 ( -0.451 0.540 -0.000) 0.704 5.285 ( -0.248 0.223 -0.000) 0.334 5.409 ( -1.003 1.419 -0.000) 1.738 5.459 ( -0.213 0.040 -0.000) 0.217 5.479 ( 0.370 0.017 0.000) 0.370 6.066 ( -0.809 1.145 -0.000) 1.402 6.332 ( 0.252 -1.576 0.000) 1.596 6.613 ( 1.014 -0.144 0.000) 1.024 6.879 ( 0.965 0.597 0.000) 1.135 9.317 ( -0.993 0.313 -0.000) 1.041 9.333 ( -2.028 -1.164 -0.000) 2.338 12.531 ( 0.299 0.373 -0.000) 0.478 12.938 ( 4.973 -2.908 0.000) 5.761 13.594 ( -1.780 -2.532 0.000) 3.095 13.965 ( -2.154 2.629 -0.000) 3.398 14.757 ( -7.540 14.468 -0.000) 16.315 15.158 ( 2.935 -0.965 0.000) 3.090 15.318 ( -0.518 0.015 -0.000) 0.518 15.367 ( -4.378 -5.707 0.000) 7.193 ======================= Grid point 56 (26/65) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( -0.828 7.374 3.249) 8.101 1.397 ( 5.550 5.755 4.697) 9.273 1.559 ( -2.335 5.311 -1.074) 5.900 1.750 ( -0.959 -5.074 5.964) 7.889 2.017 ( -3.051 0.047 -7.538) 8.133 2.103 ( -0.975 1.037 -0.317) 1.458 2.157 ( -0.805 -1.196 -1.829) 2.328 2.335 ( -0.373 -3.188 4.287) 5.355 2.610 ( -13.094 4.004 -5.344) 14.698 2.708 ( 1.212 6.952 -7.141) 10.040 3.040 ( 2.044 -0.811 2.956) 3.684 3.279 ( 4.492 -12.552 8.061) 15.579 3.482 ( 3.181 -4.974 -8.034) 9.971 3.851 ( 5.712 7.119 9.216) 12.971 4.044 ( -1.349 -5.185 -5.135) 7.421 4.347 ( 0.551 3.384 2.879) 4.477 4.367 ( 1.707 3.023 -4.725) 5.863 4.659 ( -2.905 -0.683 4.487) 5.389 5.311 ( -0.172 0.145 -1.273) 1.292 5.411 ( 0.057 0.399 2.891) 2.919 5.451 ( 0.081 1.229 -1.228) 1.739 5.497 ( -0.155 0.456 -0.138) 0.501 6.151 ( -0.919 3.739 -2.976) 4.867 6.287 ( 0.378 -4.488 1.966) 4.915 6.599 ( 0.939 0.877 -3.178) 3.428 6.787 ( 0.926 0.302 3.544) 3.676 9.371 ( -1.065 0.580 -0.513) 1.317 9.421 ( -1.837 -2.617 1.362) 3.475 12.588 ( -1.660 0.148 -2.959) 3.396 12.703 ( 3.237 -1.374 0.659) 3.578 13.791 ( -0.607 -9.207 -10.334) 13.854 14.130 ( -0.988 4.083 0.133) 4.203 15.051 ( -7.252 30.222 4.077) 31.346 15.065 ( -1.644 -11.075 2.917) 11.570 15.358 ( -0.703 1.101 -0.616) 1.444 15.427 ( 0.771 -5.042 1.887) 5.438 ======================= Grid point 60 (27/65) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 5.771 -4.200 7.430) 10.303 1.555 ( 0.860 2.467 5.820) 6.380 1.603 ( 0.091 -2.123 5.465) 5.864 1.790 ( 2.806 7.653 -2.888) 8.647 1.950 ( -6.364 4.159 -6.096) 9.744 2.015 ( -5.414 -2.071 -3.146) 6.595 2.132 ( -2.707 1.368 -1.275) 3.290 2.252 ( -1.843 1.328 -2.998) 3.761 2.378 ( -6.403 -2.972 -2.643) 7.538 2.855 ( -5.432 4.993 9.362) 11.920 3.048 ( 0.440 3.782 -5.657) 6.819 3.184 ( 9.630 -12.041 7.033) 16.947 3.604 ( 7.581 1.244 -9.547) 12.254 3.859 ( -3.216 -4.521 -2.737) 6.186 4.138 ( 4.343 7.172 2.723) 8.816 4.345 ( -0.107 -4.134 -0.127) 4.137 4.474 ( -0.961 5.230 0.760) 5.372 4.571 ( -2.810 -1.111 5.350) 6.144 5.310 ( -0.272 0.195 -1.029) 1.082 5.428 ( 0.715 0.621 2.390) 2.571 5.463 ( -0.130 -0.719 0.328) 0.801 5.496 ( -1.033 1.299 -0.621) 1.772 6.158 ( -0.740 -0.524 -2.116) 2.302 6.253 ( 0.644 -0.382 0.903) 1.173 6.626 ( 0.271 0.401 -2.531) 2.577 6.823 ( 1.104 0.494 3.621) 3.818 9.330 ( -1.166 -1.182 -0.025) 1.661 9.367 ( -1.256 0.403 -0.211) 1.336 12.565 ( -0.336 -0.265 -2.697) 2.731 12.736 ( 2.804 -1.849 2.136) 3.981 13.638 ( 2.283 -6.593 -10.918) 12.956 14.159 ( -1.576 2.007 -2.721) 3.730 14.856 ( 3.702 -9.726 9.837) 14.320 15.267 ( -5.855 5.667 4.094) 9.119 15.376 ( -1.123 0.300 0.178) 1.176 15.483 ( -13.482 22.144 1.089) 25.948 ======================= Grid point 63 (28/65) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.821 ( 8.887 -6.427 9.701) 14.642 1.068 ( 0.603 -11.622 14.084) 18.270 1.683 ( -4.615 2.530 4.196) 6.731 1.882 ( 3.476 3.970 1.657) 5.531 2.029 ( -3.384 -1.913 0.889) 3.987 2.128 ( 0.959 -0.069 0.255) 0.995 2.173 ( 0.418 -2.474 0.755) 2.620 2.246 ( 4.790 -5.212 6.201) 9.411 2.617 ( -4.066 4.742 -10.299) 12.045 2.704 ( -2.101 -0.714 9.206) 9.469 2.976 ( -1.627 -4.182 -14.519) 15.196 3.416 ( 3.989 1.954 -7.817) 8.991 3.646 ( -2.710 7.622 -2.841) 8.574 3.900 ( -3.229 4.903 2.373) 6.332 4.068 ( 3.387 2.801 2.327) 4.973 4.358 ( -0.045 0.777 4.477) 4.544 4.438 ( -3.608 -0.683 4.249) 5.616 4.632 ( 0.286 2.114 -2.334) 3.162 5.356 ( -0.249 0.450 -1.878) 1.947 5.362 ( 0.523 0.184 2.850) 2.903 5.426 ( -0.892 -1.192 1.480) 2.099 5.485 ( 1.622 -0.971 1.223) 2.251 6.036 ( 1.396 -4.385 2.061) 5.042 6.375 ( -1.248 2.739 -3.491) 4.610 6.685 ( -0.577 0.640 3.155) 3.271 6.748 ( 0.274 1.764 -0.416) 1.832 9.320 ( -0.230 -1.490 -0.319) 1.541 9.403 ( 0.151 -1.333 -2.965) 3.254 12.616 ( 1.373 0.111 -1.786) 2.255 12.689 ( -1.710 -1.271 -1.545) 2.632 13.642 ( 5.953 -10.292 -10.856) 16.100 14.161 ( 1.461 -0.064 4.148) 4.398 14.334 ( 0.286 -10.859 11.619) 15.906 15.312 ( -0.983 -0.185 -0.128) 1.008 15.364 ( 0.529 -0.736 0.903) 1.279 16.236 ( -14.502 31.585 11.090) 36.482 ======================= Grid point 69 (29/65) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -17.053 -0.000 0.000) 17.053 0.768 ( -18.018 -0.000 0.000) 18.018 1.196 ( -27.810 -0.000 0.000) 27.810 1.872 ( 4.668 0.000 -0.000) 4.668 1.991 ( 5.704 0.000 -0.000) 5.704 2.038 ( -1.461 -0.000 0.000) 1.461 2.174 ( -1.429 -0.000 0.000) 1.429 2.298 ( 2.821 0.000 -0.000) 2.821 2.528 ( -5.340 -0.000 0.000) 5.340 3.052 ( 13.094 0.000 -0.000) 13.094 3.102 ( 8.653 0.000 -0.000) 8.653 3.563 ( -7.231 -0.000 0.000) 7.231 3.708 ( 3.912 0.000 -0.000) 3.912 3.904 ( 11.533 0.000 -0.000) 11.533 3.990 ( -2.355 -0.000 0.000) 2.355 4.247 ( -4.689 -0.000 0.000) 4.689 4.313 ( 4.579 0.000 -0.000) 4.579 4.645 ( -4.628 -0.000 0.000) 4.628 5.278 ( -0.528 -0.000 0.000) 0.528 5.391 ( -0.927 -0.000 0.000) 0.927 5.393 ( -1.727 -0.000 0.000) 1.727 5.468 ( -0.162 -0.000 0.000) 0.162 5.960 ( -3.468 -0.000 0.000) 3.468 6.478 ( 2.991 0.000 -0.000) 2.991 6.533 ( 0.422 0.000 -0.000) 0.422 6.833 ( 0.587 0.000 -0.000) 0.587 9.331 ( -1.310 -0.000 0.000) 1.310 9.612 ( 3.075 0.000 -0.000) 3.075 12.620 ( 2.600 0.000 -0.000) 2.600 12.696 ( 1.368 0.000 -0.000) 1.368 13.926 ( -6.251 -0.000 0.000) 6.251 13.962 ( -23.124 -0.000 0.000) 23.124 14.046 ( 7.362 0.000 -0.000) 7.362 15.273 ( 1.458 0.000 -0.000) 1.458 15.336 ( -0.698 -0.000 0.000) 0.698 15.799 ( 8.426 0.000 -0.000) 8.426 ======================= Grid point 70 (30/65) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -0.000 -0.000 17.333) 17.333 0.377 ( -0.000 -0.000 17.333) 17.333 0.772 ( -0.000 -0.000 33.575) 33.575 2.015 ( -0.000 -0.000 0.731) 0.731 2.015 ( -0.000 -0.000 0.731) 0.731 2.091 ( -0.000 -0.000 0.392) 0.392 2.147 ( 0.000 0.000 -1.933) 1.933 2.147 ( 0.000 0.000 -1.933) 1.933 2.486 ( -0.000 -0.000 7.083) 7.083 3.204 ( 0.000 0.000 -15.070) 15.070 3.204 ( 0.000 0.000 -15.070) 15.070 3.310 ( 0.000 0.000 -1.287) 1.287 4.043 ( -0.000 -0.000 3.742) 3.742 4.043 ( -0.000 -0.000 3.742) 3.742 4.190 ( -0.000 -0.000 5.381) 5.381 4.190 ( -0.000 -0.000 5.381) 5.381 4.401 ( 0.000 0.000 -0.827) 0.827 4.829 ( 0.000 0.000 -6.169) 6.169 5.295 ( -0.000 -0.000 2.347) 2.347 5.375 ( -0.000 -0.000 1.528) 1.528 5.375 ( -0.000 -0.000 1.528) 1.528 5.435 ( 0.000 0.000 -2.224) 2.224 5.891 ( -0.000 -0.000 0.665) 0.665 6.512 ( 0.000 0.000 -2.082) 2.082 6.599 ( -0.000 -0.000 4.245) 4.245 6.846 ( 0.000 0.000 -0.206) 0.206 9.295 ( 0.000 0.000 -0.505) 0.505 9.295 ( 0.000 0.000 -0.505) 0.505 12.685 ( 0.000 0.000 -3.170) 3.170 12.685 ( 0.000 0.000 -3.170) 3.170 13.405 ( 0.000 0.000 -3.168) 3.168 13.876 ( -0.000 -0.000 7.944) 7.944 13.876 ( -0.000 -0.000 7.944) 7.944 15.301 ( -0.000 -0.000 0.204) 0.204 15.316 ( 0.000 0.000 -0.410) 0.410 17.412 ( 0.000 0.000 -0.166) 0.166 ======================= Grid point 71 (31/65) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.378 -0.000 12.766) 14.271 1.067 ( 11.590 -0.000 13.315) 17.652 1.780 ( -9.071 0.000 -0.804) 9.106 1.797 ( 5.614 -0.000 9.410) 10.957 2.065 ( 0.960 -0.000 0.934) 1.339 2.114 ( 0.961 -0.000 0.705) 1.192 2.178 ( 5.524 -0.000 4.872) 7.366 2.187 ( 1.672 0.000 -0.257) 1.692 2.661 ( -5.112 0.000 -10.466) 11.648 2.722 ( 2.735 -0.000 6.549) 7.097 3.004 ( 7.055 0.000 -14.377) 16.015 3.355 ( -2.209 0.000 -2.826) 3.587 3.697 ( -12.068 0.000 -6.474) 13.695 3.916 ( -6.522 0.000 -0.163) 6.524 4.046 ( -4.063 -0.000 4.087) 5.763 4.347 ( -2.358 -0.000 6.604) 7.012 4.495 ( 2.486 -0.000 6.439) 6.902 4.615 ( -2.180 0.000 -4.899) 5.362 5.356 ( -0.152 -0.000 2.760) 2.765 5.358 ( -0.473 0.000 -1.728) 1.792 5.450 ( 1.135 -0.000 0.219) 1.156 5.453 ( 1.235 -0.000 2.548) 2.832 6.023 ( 4.934 -0.000 1.785) 5.247 6.388 ( -2.885 0.000 -3.447) 4.495 6.694 ( -0.751 -0.000 5.327) 5.379 6.743 ( -2.654 0.000 -2.163) 3.424 9.324 ( 1.924 0.000 -0.202) 1.935 9.400 ( 2.399 0.000 -3.419) 4.177 12.600 ( 0.274 0.000 -0.855) 0.897 12.710 ( 1.335 0.000 -3.300) 3.560 13.577 ( 11.432 0.000 -9.200) 14.674 14.142 ( 1.084 -0.000 4.697) 4.820 14.338 ( 12.146 -0.000 9.842) 15.633 15.322 ( 0.878 0.000 -0.427) 0.976 15.357 ( 1.223 -0.000 0.674) 1.396 16.391 ( -36.469 -0.000 12.373) 38.511 ======================= Grid point 72 (32/65) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 1.966 -0.000 6.458) 6.750 1.303 ( -14.762 -0.000 3.300) 15.127 1.593 ( -4.888 0.000 0.146) 4.890 1.756 ( 6.228 -0.000 7.459) 9.718 2.047 ( -0.416 0.000 -8.576) 8.586 2.110 ( -1.613 0.000 -0.331) 1.647 2.164 ( 1.091 0.000 -1.167) 1.598 2.332 ( 1.158 -0.000 3.362) 3.556 2.692 ( -8.598 0.000 -7.839) 11.635 2.862 ( -9.028 0.000 -1.148) 9.101 2.907 ( 6.233 0.000 -6.520) 9.020 3.232 ( 13.202 -0.000 7.633) 15.250 3.465 ( 9.727 0.000 -3.899) 10.479 3.784 ( -8.840 -0.000 10.802) 13.958 4.058 ( 4.602 0.000 -4.177) 6.215 4.342 ( -1.702 0.000 -10.749) 10.882 4.347 ( -5.461 -0.000 7.938) 9.635 4.690 ( 0.659 -0.000 3.850) 3.906 5.313 ( -0.196 0.000 -1.276) 1.291 5.411 ( -0.454 -0.000 2.979) 3.014 5.449 ( -0.744 0.000 -1.158) 1.376 5.499 ( -0.893 0.000 0.023) 0.894 6.162 ( -4.425 0.000 -2.763) 5.217 6.283 ( 5.253 -0.000 1.667) 5.511 6.589 ( -1.312 0.000 -3.225) 3.482 6.777 ( -0.035 -0.000 3.507) 3.507 9.383 ( -0.694 0.000 -0.619) 0.930 9.441 ( 3.064 -0.000 1.569) 3.442 12.621 ( -1.256 0.000 -2.247) 2.574 12.655 ( 2.391 0.000 -1.397) 2.769 13.797 ( 10.255 0.000 -9.710) 14.122 14.142 ( -4.825 -0.000 2.347) 5.365 15.085 ( 13.585 -0.000 1.155) 13.634 15.131 ( -33.655 -0.000 3.439) 33.830 15.370 ( -0.980 0.000 0.036) 0.981 15.407 ( 4.940 -0.000 1.794) 5.256 ======================= Grid point 78 (33/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 7.501 7.501 13.381) 17.076 1.016 ( 12.031 12.031 0.570) 17.024 1.581 ( 2.018 2.018 -0.743) 2.950 1.881 ( -1.470 -1.470 4.162) 4.652 1.929 ( -2.631 -2.631 -1.060) 3.869 2.093 ( -0.650 -0.650 3.187) 3.316 2.181 ( 0.289 0.289 0.140) 0.432 2.222 ( 5.913 5.913 4.088) 9.308 2.406 ( -5.571 -5.571 6.700) 10.343 2.848 ( -3.335 -3.335 -15.971) 16.653 3.084 ( -5.669 -5.669 0.626) 8.042 3.533 ( -0.483 -0.483 10.058) 10.081 3.712 ( -1.169 -1.169 -11.477) 11.595 3.830 ( 2.701 2.701 -1.861) 4.249 4.131 ( 1.540 1.540 -2.335) 3.193 4.238 ( -3.039 -3.039 6.869) 8.103 4.371 ( 2.526 2.526 -2.263) 4.229 4.622 ( -1.213 -1.213 0.886) 1.931 5.309 ( 0.224 0.224 2.370) 2.391 5.390 ( 0.359 0.359 0.990) 1.113 5.403 ( 0.145 0.145 -2.369) 2.378 5.488 ( 0.896 0.896 1.141) 1.705 6.023 ( 2.201 2.201 2.212) 3.818 6.410 ( -2.149 -2.149 -2.443) 3.900 6.605 ( 0.773 0.773 3.432) 3.602 6.796 ( -0.003 -0.003 -2.940) 2.940 9.326 ( 0.095 0.095 -0.286) 0.316 9.463 ( -2.076 -2.076 -3.236) 4.370 12.581 ( -1.374 -1.374 3.812) 4.278 12.770 ( 1.678 1.678 -5.892) 6.352 13.970 ( 0.377 0.377 6.484) 6.506 14.050 ( 3.160 3.160 13.327) 14.056 14.115 ( 5.950 5.950 -6.714) 10.765 15.244 ( -3.542 -3.542 2.105) 5.434 15.329 ( -0.060 -0.060 1.209) 1.212 15.790 ( -10.285 -10.285 1.050) 14.583 ======================= Grid point 79 (34/65) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( -4.759 6.276 -5.659) 9.699 1.358 ( 4.759 6.276 5.659) 9.699 1.645 ( -9.779 1.210 -3.334) 10.402 1.645 ( 9.779 1.210 3.334) 10.402 2.044 ( -1.597 -3.786 -2.671) 4.901 2.044 ( 1.597 -3.786 2.671) 4.901 2.190 ( -1.606 -3.348 -5.662) 6.771 2.190 ( 1.606 -3.348 5.662) 6.771 2.553 ( 1.041 -9.852 -9.891) 13.999 2.553 ( -1.041 -9.852 9.891) 13.999 3.165 ( -6.234 4.884 -10.556) 13.196 3.165 ( 6.234 4.884 10.556) 13.196 3.819 ( 2.524 8.260 -7.742) 11.599 3.819 ( -2.524 8.260 7.742) 11.599 4.211 ( 5.716 1.244 -9.249) 10.944 4.211 ( -5.716 1.244 9.249) 10.944 4.465 ( -2.613 -4.335 -2.895) 5.831 4.465 ( 2.613 -4.335 2.895) 5.831 5.354 ( 0.572 0.436 -2.533) 2.633 5.354 ( -0.572 0.436 2.533) 2.633 5.479 ( -1.649 -0.531 -1.219) 2.119 5.479 ( 1.649 -0.531 1.219) 2.119 6.220 ( -3.051 -0.270 -3.985) 5.026 6.220 ( 3.051 -0.270 3.985) 5.026 6.712 ( 0.297 1.230 -4.600) 4.771 6.712 ( -0.297 1.230 4.600) 4.771 9.355 ( -1.184 -1.971 -0.685) 2.399 9.355 ( 1.184 -1.971 0.685) 2.399 12.660 ( -0.090 0.170 -5.009) 5.013 12.660 ( 0.090 0.170 5.009) 5.013 14.069 ( 4.433 2.061 -10.742) 11.802 14.069 ( -4.433 2.061 10.742) 11.802 14.865 ( -16.792 -7.413 -6.519) 19.478 14.865 ( 16.792 -7.413 6.519) 19.478 15.374 ( -2.433 -1.263 -1.709) 3.231 15.374 ( 2.433 -1.263 1.709) 3.231 ======================= Grid point 82 (35/65) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( -8.192 18.297 -0.000) 20.047 1.106 ( 4.896 14.514 -0.000) 15.318 1.711 ( 0.438 9.783 -0.000) 9.793 1.759 ( -0.659 -5.962 0.000) 5.998 1.920 ( 0.955 -1.483 0.000) 1.763 2.065 ( -0.514 1.709 -0.000) 1.785 2.174 ( -0.787 -1.153 0.000) 1.396 2.262 ( 0.886 6.717 -0.000) 6.776 2.481 ( -12.691 1.165 -0.000) 12.744 2.800 ( 2.077 -13.620 0.000) 13.778 3.067 ( 8.624 -0.503 0.000) 8.638 3.454 ( -10.051 -2.762 -0.000) 10.424 3.664 ( 3.563 -12.701 0.000) 13.191 3.841 ( 5.228 5.602 -0.000) 7.662 4.065 ( 0.943 -3.300 0.000) 3.432 4.253 ( 5.779 -2.424 0.000) 6.267 4.325 ( -2.638 5.516 -0.000) 6.114 4.697 ( -1.893 2.624 -0.000) 3.235 5.287 ( -0.128 0.451 -0.000) 0.468 5.404 ( -0.549 1.525 -0.000) 1.621 5.444 ( 0.793 1.466 -0.000) 1.666 5.469 ( -0.143 0.041 -0.000) 0.148 6.038 ( -0.059 3.746 -0.000) 3.747 6.399 ( -0.349 -4.072 0.000) 4.087 6.546 ( 1.388 0.346 0.000) 1.431 6.828 ( 0.478 -0.137 0.000) 0.497 9.351 ( -0.666 0.991 -0.000) 1.194 9.511 ( -2.833 -3.561 0.000) 4.551 12.548 ( -2.138 -0.270 -0.000) 2.155 12.743 ( 5.758 -1.822 0.000) 6.039 13.838 ( -3.428 -7.871 0.000) 8.585 14.008 ( -3.763 6.004 -0.000) 7.085 14.496 ( -0.667 26.981 -0.000) 26.989 15.208 ( -1.555 -3.267 0.000) 3.618 15.337 ( -0.992 0.828 -0.000) 1.292 15.638 ( 1.570 -10.416 0.000) 10.533 ======================= Grid point 83 (36/65) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 9.975 9.975 11.505) 18.203 1.464 ( 10.218 10.218 1.066) 14.490 1.578 ( 0.102 0.102 -3.774) 3.777 1.778 ( -3.218 -3.218 6.156) 7.656 1.808 ( -3.249 -3.249 1.361) 4.792 2.004 ( -5.685 -5.685 1.350) 8.153 2.089 ( -4.264 -4.264 0.408) 6.044 2.189 ( -2.475 -2.475 7.588) 8.356 2.504 ( 3.942 3.942 -3.126) 6.391 2.660 ( -5.551 -5.551 -19.830) 21.327 2.964 ( 0.694 0.694 6.943) 7.012 3.511 ( 1.219 1.219 -1.213) 2.108 3.779 ( 1.800 1.800 4.591) 5.250 3.980 ( 4.220 4.220 -0.909) 6.037 4.082 ( -3.659 -3.659 7.904) 9.447 4.180 ( 0.502 0.502 0.271) 0.761 4.485 ( 2.445 2.445 -8.252) 8.947 4.558 ( -1.803 -1.803 -4.450) 5.129 5.316 ( 0.109 0.109 2.610) 2.614 5.404 ( 0.264 0.264 0.985) 1.053 5.414 ( 0.561 0.561 -2.679) 2.794 5.497 ( -0.457 -0.457 0.626) 0.900 6.091 ( 1.060 1.060 3.561) 3.864 6.331 ( -1.477 -1.477 -2.710) 3.421 6.642 ( 0.761 0.761 3.075) 3.258 6.817 ( 0.947 0.947 -3.601) 3.842 9.316 ( -0.467 -0.467 -0.141) 0.675 9.363 ( -2.379 -2.379 -0.845) 3.469 12.560 ( 0.101 0.101 3.336) 3.339 12.831 ( 1.186 1.186 -8.185) 8.355 13.829 ( -3.841 -3.841 13.687) 14.725 14.159 ( 2.035 2.035 17.551) 17.785 14.405 ( 5.428 5.428 -12.305) 14.503 15.104 ( -2.515 -2.515 -5.448) 6.506 15.323 ( -0.188 -0.188 0.557) 0.617 15.464 ( -6.448 -6.448 -3.433) 9.744 ======================= Grid point 84 (37/65) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -6.746 6.746 -11.077) 14.619 1.436 ( -8.432 8.432 2.983) 12.293 1.552 ( -1.680 1.680 -1.502) 2.810 1.830 ( 1.812 -1.812 -0.636) 2.640 1.895 ( 2.241 -2.241 -3.221) 4.519 2.079 ( 4.753 -4.753 1.494) 6.886 2.080 ( 2.059 -2.059 2.080) 3.579 2.206 ( 7.187 -7.187 5.595) 11.602 2.391 ( 1.830 -1.830 7.391) 7.830 2.462 ( 4.902 -4.902 -9.627) 11.863 3.158 ( -5.954 5.954 -9.957) 13.040 3.300 ( 0.732 -0.732 12.389) 12.432 3.916 ( -6.064 6.064 -0.412) 8.586 3.920 ( -4.606 4.606 3.916) 7.600 4.245 ( -2.495 2.495 -5.442) 6.486 4.256 ( 1.715 -1.715 6.122) 6.585 4.306 ( 2.520 -2.520 -8.420) 9.144 4.465 ( 4.692 -4.692 3.406) 7.458 5.352 ( -0.599 0.599 2.504) 2.644 5.384 ( -0.171 0.171 -3.015) 3.025 5.432 ( -0.324 0.324 -1.455) 1.526 5.494 ( 1.317 -1.317 0.911) 2.073 6.178 ( -1.790 1.790 -3.147) 4.039 6.253 ( 1.747 -1.747 3.427) 4.225 6.713 ( -1.227 1.227 2.034) 2.673 6.743 ( 0.001 -0.001 -2.437) 2.437 9.314 ( 0.361 -0.361 0.022) 0.512 9.346 ( 1.703 -1.703 0.549) 2.470 12.663 ( -0.258 0.258 -5.591) 5.603 12.663 ( -0.402 0.402 6.130) 6.156 14.048 ( -4.387 4.387 17.104) 18.195 14.137 ( 0.648 -0.648 -8.835) 8.882 14.591 ( -3.906 3.906 -19.127) 19.909 14.957 ( 11.906 -11.906 4.835) 17.519 15.337 ( 0.639 -0.639 -0.532) 1.048 15.395 ( 3.903 -3.903 2.513) 6.064 ======================= Grid point 86 (38/65) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -2.515 16.722 -0.000) 16.910 1.494 ( 7.095 11.561 -0.000) 13.564 1.618 ( -1.185 -5.225 0.000) 5.358 1.720 ( -3.198 1.424 -0.000) 3.501 1.825 ( -5.479 -2.365 -0.000) 5.968 2.067 ( -2.847 -3.013 0.000) 4.145 2.099 ( -1.401 0.323 -0.000) 1.438 2.173 ( -13.949 -1.172 -0.000) 13.998 2.599 ( 4.151 -12.116 0.000) 12.807 2.617 ( 4.354 12.706 -0.000) 13.432 3.189 ( -8.945 -2.250 -0.000) 9.224 3.308 ( 7.824 5.287 0.000) 9.443 3.550 ( 9.706 -12.294 0.000) 15.663 3.903 ( -4.718 -5.613 0.000) 7.333 4.050 ( 2.179 6.484 -0.000) 6.841 4.361 ( -4.932 5.651 -0.000) 7.500 4.399 ( 9.689 -2.070 0.000) 9.908 4.683 ( -1.539 -0.353 -0.000) 1.579 5.291 ( -0.298 0.369 -0.000) 0.474 5.428 ( -0.767 2.052 -0.000) 2.191 5.464 ( -0.277 0.036 -0.000) 0.280 5.472 ( 0.240 0.316 -0.000) 0.397 6.088 ( -1.315 2.361 -0.000) 2.703 6.323 ( 0.593 -3.144 0.000) 3.199 6.587 ( 1.440 0.323 0.000) 1.476 6.854 ( 1.366 0.712 0.000) 1.541 9.342 ( -1.341 0.223 -0.000) 1.359 9.386 ( -2.940 -2.162 -0.000) 3.649 12.530 ( -0.358 0.462 -0.000) 0.584 12.820 ( 6.152 -2.964 0.000) 6.829 13.633 ( -1.872 -6.090 0.000) 6.371 14.030 ( -4.128 4.380 -0.000) 6.019 14.941 ( -9.720 26.021 -0.000) 27.777 15.115 ( 1.357 -4.754 0.000) 4.944 15.332 ( -0.845 0.333 -0.000) 0.908 15.439 ( -2.260 -7.404 0.000) 7.741 ======================= Grid point 87 (39/65) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -0.000 -0.000 2.526) 2.526 1.600 ( -0.000 -0.000 14.564) 14.564 1.617 ( -0.000 -0.000 -2.039) 2.039 1.668 ( -0.000 -0.000 7.398) 7.398 1.821 ( -0.000 -0.000 -0.237) 0.237 1.830 ( -0.000 -0.000 -1.722) 1.722 1.856 ( 0.000 0.000 0.602) 0.602 2.172 ( 0.000 0.000 6.512) 6.512 2.520 ( -0.000 -0.000 -21.731) 21.731 2.552 ( -0.000 -0.000 -9.186) 9.186 3.022 ( -0.000 -0.000 11.602) 11.602 3.569 ( 0.000 0.000 -11.291) 11.291 3.794 ( -0.000 -0.000 19.137) 19.137 4.008 ( -0.000 -0.000 4.939) 4.939 4.113 ( 0.000 0.000 -0.420) 0.420 4.157 ( -0.000 -0.000 4.129) 4.129 4.512 ( -0.000 -0.000 -8.745) 8.745 4.538 ( -0.000 -0.000 -10.816) 10.816 5.317 ( -0.000 -0.000 2.749) 2.749 5.409 ( -0.000 -0.000 1.057) 1.057 5.441 ( -0.000 -0.000 -1.544) 1.544 5.470 ( -0.000 -0.000 -1.081) 1.081 6.110 ( -0.000 -0.000 4.188) 4.188 6.302 ( -0.000 -0.000 -2.801) 2.801 6.657 ( -0.000 -0.000 2.863) 2.863 6.843 ( -0.000 -0.000 -3.760) 3.760 9.304 ( -0.000 -0.000 -0.078) 0.078 9.309 ( -0.000 -0.000 -0.255) 0.255 12.567 ( -0.000 -0.000 2.903) 2.903 12.856 ( -0.000 -0.000 -9.219) 9.219 13.744 ( -0.000 -0.000 14.201) 14.201 14.202 ( -0.000 -0.000 19.404) 19.404 14.513 ( -0.000 -0.000 -13.400) 13.400 15.061 ( -0.000 -0.000 -12.743) 12.743 15.313 ( -0.000 -0.000 0.940) 0.940 15.320 ( -0.000 -0.000 0.314) 0.314 ======================= Grid point 92 (40/65) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -0.406 0.406 -0.000) 0.574 1.546 ( 1.003 -1.003 0.000) 1.418 1.655 ( -9.488 9.488 -0.000) 13.418 1.709 ( -2.460 2.460 -0.000) 3.479 1.816 ( 0.315 -0.315 0.000) 0.445 1.859 ( -0.909 0.909 -0.000) 1.286 1.993 ( -5.822 5.822 -0.000) 8.233 2.108 ( -0.860 0.860 -0.000) 1.216 2.511 ( 7.714 -7.714 0.000) 10.909 2.801 ( -3.860 3.860 -0.000) 5.459 3.068 ( -3.527 3.527 -0.000) 4.987 3.491 ( 0.355 -0.355 0.000) 0.502 3.530 ( 12.412 -12.412 0.000) 17.553 3.748 ( -0.617 0.617 -0.000) 0.873 4.146 ( -1.920 1.920 -0.000) 2.716 4.364 ( -6.355 6.355 -0.000) 8.987 4.492 ( 5.665 -5.665 0.000) 8.012 4.649 ( 0.778 -0.778 0.000) 1.101 5.291 ( -0.369 0.369 -0.000) 0.522 5.445 ( -1.918 1.918 -0.000) 2.713 5.462 ( -0.196 0.196 -0.000) 0.277 5.475 ( 0.366 -0.366 0.000) 0.517 6.092 ( -1.489 1.489 -0.000) 2.106 6.301 ( 1.539 -1.539 0.000) 2.176 6.605 ( 0.551 -0.551 0.000) 0.779 6.882 ( 0.310 -0.310 0.000) 0.439 9.317 ( -0.133 0.133 -0.000) 0.188 9.339 ( -1.249 1.249 -0.000) 1.766 12.534 ( 0.045 -0.045 0.000) 0.064 12.855 ( 4.842 -4.842 0.000) 6.848 13.549 ( 2.040 -2.040 0.000) 2.885 14.030 ( -3.763 3.763 -0.000) 5.322 15.086 ( 5.789 -5.789 0.000) 8.187 15.110 ( -19.716 19.716 -0.000) 27.882 15.300 ( -0.039 0.039 -0.000) 0.055 15.346 ( -1.302 1.302 -0.000) 1.841 ======================= Grid point 96 (41/65) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 3.184 -5.137 12.992) 14.329 1.560 ( -0.874 2.201 8.870) 9.181 1.594 ( 0.657 -0.296 3.749) 3.818 1.752 ( 0.969 6.525 -3.224) 7.342 2.042 ( -2.907 2.227 -4.689) 5.950 2.102 ( -3.203 -0.464 -2.212) 3.920 2.153 ( -0.187 0.720 -2.737) 2.836 2.254 ( 0.716 -3.045 0.970) 3.275 2.577 ( -10.304 -3.926 -8.991) 14.228 2.949 ( -3.761 7.905 3.861) 9.568 2.962 ( 7.266 -9.635 5.426) 13.232 3.103 ( -1.360 0.144 -1.267) 1.864 3.446 ( 7.834 2.443 -8.039) 11.488 3.910 ( -1.014 -1.907 1.328) 2.535 4.042 ( 3.418 5.503 3.913) 7.568 4.369 ( -1.798 1.144 -5.110) 5.536 4.465 ( 1.414 4.502 3.519) 5.886 4.632 ( -2.555 -1.892 3.109) 4.447 5.315 ( -0.240 0.278 -1.037) 1.100 5.419 ( 0.168 0.395 2.869) 2.900 5.462 ( 0.250 -0.170 -0.202) 0.363 5.507 ( -0.191 0.475 0.221) 0.558 6.168 ( -0.319 -3.967 0.262) 3.989 6.246 ( 0.122 2.347 -1.578) 2.831 6.627 ( -0.286 2.002 -2.344) 3.095 6.798 ( 1.227 0.745 3.561) 3.839 9.357 ( -1.361 -2.155 -0.107) 2.551 9.385 ( -0.359 -0.828 -0.379) 0.979 12.582 ( -1.408 -0.722 -2.401) 2.876 12.681 ( 2.683 -0.989 -0.650) 2.933 13.600 ( 1.391 -9.305 -9.344) 13.260 14.193 ( -1.512 2.328 0.643) 2.850 14.806 ( 1.308 -13.139 7.049) 14.968 15.327 ( -1.616 -0.945 0.656) 1.984 15.385 ( 0.129 -0.196 0.270) 0.358 15.747 ( -10.295 34.367 5.322) 36.268 ======================= Grid point 100 (42/65) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 4.179 -4.179 12.279) 13.628 1.478 ( 4.507 -4.507 14.997) 16.295 1.651 ( -2.939 2.939 -0.145) 4.158 1.902 ( -1.471 1.471 -2.447) 3.212 1.951 ( -1.106 1.106 -2.191) 2.692 2.088 ( -3.963 3.963 -3.571) 6.646 2.154 ( -0.649 0.649 -1.038) 1.386 2.315 ( -1.038 1.038 -5.235) 5.436 2.342 ( -3.453 3.453 -7.270) 8.757 2.917 ( -1.760 1.760 11.811) 12.071 2.929 ( 12.025 -12.025 4.576) 17.610 3.156 ( -5.300 5.300 -8.743) 11.516 3.598 ( 2.097 -2.097 -6.304) 6.967 3.843 ( -2.907 2.907 -0.953) 4.220 4.221 ( 3.262 -3.262 3.299) 5.671 4.301 ( -4.512 4.512 -0.426) 6.395 4.540 ( 0.584 -0.584 5.237) 5.301 4.568 ( -2.601 2.601 -1.348) 3.917 5.316 ( -0.359 0.359 -0.935) 1.064 5.435 ( 0.168 -0.168 2.355) 2.367 5.447 ( 0.278 -0.278 1.038) 1.110 5.515 ( -0.283 0.283 -0.207) 0.451 6.118 ( 2.556 -2.556 0.568) 3.659 6.274 ( -1.620 1.620 -1.838) 2.938 6.644 ( -1.384 1.384 -1.821) 2.673 6.826 ( 0.238 -0.238 3.480) 3.496 9.314 ( 0.391 -0.391 -0.156) 0.575 9.371 ( 0.166 -0.166 -0.700) 0.738 12.560 ( 0.096 -0.096 -2.391) 2.395 12.697 ( 2.098 -2.098 0.176) 2.972 13.516 ( 5.326 -5.326 -9.146) 11.848 14.199 ( -1.916 1.916 -0.420) 2.742 14.675 ( 7.676 -7.676 9.534) 14.448 15.297 ( -0.584 0.584 0.410) 0.921 15.383 ( -0.064 0.064 0.149) 0.174 16.005 ( -25.294 25.294 5.460) 36.186 ======================= Grid point 103 (43/65) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 2.276 -2.276 15.158) 15.496 0.889 ( 4.771 -4.771 17.765) 19.003 1.660 ( 3.511 -3.511 16.176) 16.921 1.961 ( -0.447 0.447 1.851) 1.956 1.994 ( -1.422 1.422 -0.573) 2.092 2.109 ( 1.784 -1.784 1.942) 3.183 2.120 ( 0.944 -0.944 -0.967) 1.648 2.177 ( 2.321 -2.321 0.123) 3.285 2.684 ( -0.407 0.407 2.702) 2.763 2.739 ( -3.908 3.908 -6.844) 8.796 2.904 ( 2.438 -2.438 -17.738) 18.070 3.372 ( 4.072 -4.072 -5.077) 7.677 3.816 ( -7.965 7.965 -3.954) 11.938 4.004 ( -2.688 2.688 -1.935) 4.265 4.153 ( -5.905 5.905 8.582) 11.975 4.367 ( -0.911 0.911 5.947) 6.085 4.429 ( 0.426 -0.426 2.690) 2.756 4.659 ( -0.171 0.171 -3.367) 3.375 5.361 ( 0.008 -0.008 1.966) 1.966 5.367 ( -0.323 0.323 -0.746) 0.875 5.413 ( -0.015 0.015 1.618) 1.618 5.458 ( 1.574 -1.574 1.542) 2.708 5.965 ( 2.471 -2.471 1.527) 3.813 6.418 ( -1.464 1.464 -3.464) 4.035 6.700 ( -0.685 0.685 4.788) 4.885 6.784 ( -1.603 1.603 -0.676) 2.366 9.298 ( 0.683 -0.683 -0.570) 1.122 9.362 ( 2.404 -2.404 -2.933) 4.490 12.620 ( 0.432 -0.432 -3.645) 3.695 12.656 ( 0.979 -0.979 -1.608) 2.122 13.463 ( 7.004 -7.004 -7.975) 12.717 14.144 ( 1.920 -1.920 5.498) 6.132 14.176 ( 4.233 -4.233 11.347) 12.829 15.310 ( 0.061 -0.061 -0.408) 0.417 15.341 ( 1.311 -1.311 0.434) 1.904 16.820 ( -23.855 23.855 10.220) 35.250 ======================= Grid point 105 (44/65) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -15.264 -0.000 0.000) 15.264 1.112 ( -15.945 -0.000 0.000) 15.945 1.691 ( -19.201 -0.000 0.000) 19.201 1.764 ( 6.119 0.000 -0.000) 6.119 1.898 ( 3.262 0.000 -0.000) 3.262 2.071 ( -1.785 -0.000 0.000) 1.785 2.181 ( 0.618 0.000 -0.000) 0.618 2.271 ( -2.025 -0.000 0.000) 2.025 2.661 ( -7.941 -0.000 0.000) 7.941 2.777 ( 13.983 0.000 -0.000) 13.983 2.933 ( 7.549 0.000 -0.000) 7.549 3.586 ( 7.722 0.000 -0.000) 7.722 3.625 ( 12.541 0.000 -0.000) 12.541 3.761 ( -8.966 -0.000 0.000) 8.966 4.026 ( -0.860 -0.000 0.000) 0.860 4.212 ( 5.022 0.000 -0.000) 5.022 4.352 ( -5.379 -0.000 0.000) 5.379 4.718 ( -2.252 -0.000 0.000) 2.252 5.289 ( -0.494 -0.000 0.000) 0.494 5.412 ( -1.153 -0.000 0.000) 1.153 5.433 ( -2.147 -0.000 0.000) 2.147 5.470 ( -0.097 -0.000 0.000) 0.097 6.039 ( -4.269 -0.000 0.000) 4.269 6.402 ( 4.466 0.000 -0.000) 4.466 6.531 ( -0.306 -0.000 0.000) 0.306 6.823 ( 0.406 0.000 -0.000) 0.406 9.358 ( -1.235 -0.000 0.000) 1.235 9.541 ( 3.860 0.000 -0.000) 3.860 12.588 ( 0.587 0.000 -0.000) 0.587 12.665 ( 1.667 0.000 -0.000) 1.667 13.874 ( 9.456 0.000 -0.000) 9.456 14.055 ( -6.177 -0.000 0.000) 6.177 14.505 ( -30.492 -0.000 0.000) 30.492 15.226 ( 3.623 0.000 -0.000) 3.623 15.352 ( -0.935 -0.000 0.000) 0.935 15.607 ( 10.050 0.000 -0.000) 10.050 ======================= Grid point 107 (45/65) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -3.987 -0.000 19.339) 19.745 0.864 ( 7.821 -0.000 16.742) 18.479 1.610 ( 10.576 -0.000 23.087) 25.394 1.939 ( -6.622 0.000 -0.866) 6.678 2.041 ( 1.299 -0.000 0.388) 1.356 2.097 ( 0.598 0.000 -0.240) 0.644 2.110 ( 1.648 0.000 -1.294) 2.096 2.144 ( 2.604 0.000 -0.943) 2.770 2.686 ( 1.075 -0.000 7.749) 7.824 2.779 ( -5.309 0.000 -15.277) 16.173 2.883 ( 4.394 0.000 -15.631) 16.237 3.322 ( 3.712 0.000 -3.461) 5.075 3.920 ( -9.104 0.000 -4.292) 10.065 4.003 ( -2.186 0.000 -2.471) 3.299 4.234 ( -12.174 -0.000 7.842) 14.482 4.378 ( -0.878 -0.000 6.517) 6.576 4.436 ( 3.174 -0.000 4.393) 5.419 4.648 ( -0.542 0.000 -5.704) 5.730 5.360 ( -0.231 -0.000 3.147) 3.155 5.370 ( -0.644 0.000 -1.875) 1.982 5.427 ( 1.011 -0.000 0.973) 1.403 5.428 ( 1.130 -0.000 2.249) 2.517 5.940 ( 2.974 -0.000 1.210) 3.211 6.433 ( -1.529 0.000 -3.422) 3.748 6.708 ( -0.550 -0.000 5.406) 5.434 6.803 ( -2.916 0.000 -0.781) 3.019 9.292 ( 1.112 0.000 -0.562) 1.246 9.331 ( 3.966 0.000 -2.443) 4.658 12.604 ( -0.481 0.000 -2.307) 2.357 12.655 ( 3.494 0.000 -3.806) 5.167 13.387 ( 6.960 0.000 -6.042) 9.217 14.107 ( 1.877 -0.000 7.593) 7.821 14.150 ( 6.385 -0.000 9.919) 11.796 15.309 ( 0.432 0.000 -0.530) 0.684 15.325 ( 1.578 -0.000 0.371) 1.621 17.082 ( -29.098 -0.000 6.979) 29.923 ======================= Grid point 108 (46/65) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 5.882 -0.000 15.321) 16.412 1.566 ( -9.997 -0.000 4.327) 10.893 1.592 ( 7.864 -0.000 9.304) 12.182 1.744 ( -6.649 0.000 -3.953) 7.735 2.071 ( -1.694 0.000 -4.728) 5.022 2.135 ( -0.654 0.000 0.012) 0.654 2.157 ( -1.305 0.000 -4.749) 4.926 2.242 ( 5.399 -0.000 0.744) 5.450 2.707 ( 5.831 0.000 -13.591) 14.789 2.864 ( 12.455 -0.000 10.276) 16.147 2.996 ( -7.029 -0.000 5.030) 8.644 3.136 ( -6.652 0.000 -5.103) 8.384 3.340 ( -1.195 0.000 -7.133) 7.232 3.906 ( -1.348 -0.000 5.662) 5.821 4.018 ( -3.014 -0.000 0.816) 3.123 4.399 ( -4.018 0.000 -8.917) 9.780 4.438 ( -3.533 -0.000 7.003) 7.844 4.659 ( 2.397 -0.000 2.974) 3.820 5.318 ( -0.279 0.000 -1.095) 1.130 5.418 ( -0.291 -0.000 3.134) 3.148 5.458 ( -0.138 0.000 -0.481) 0.500 5.509 ( -0.012 -0.000 0.613) 0.613 6.171 ( 5.742 -0.000 1.381) 5.906 6.245 ( -3.837 0.000 -2.811) 4.756 6.632 ( -2.961 0.000 -2.305) 3.752 6.783 ( -0.589 -0.000 3.583) 3.631 9.377 ( 3.093 -0.000 0.513) 3.135 9.383 ( 0.794 0.000 -1.107) 1.362 12.611 ( 1.913 0.000 -0.866) 2.100 12.640 ( -0.335 0.000 -3.204) 3.221 13.585 ( 10.323 0.000 -8.631) 13.455 14.210 ( -2.135 -0.000 2.151) 3.030 14.795 ( 14.371 -0.000 5.619) 15.431 15.345 ( 1.994 -0.000 0.194) 2.004 15.380 ( -0.026 -0.000 0.215) 0.217 15.855 ( -37.280 -0.000 6.173) 37.788 ======================= Grid point 119 (47/65) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -2.198 6.548 -4.513) 8.251 1.496 ( 2.198 6.548 4.513) 8.251 1.691 ( -9.012 3.879 0.073) 9.812 1.691 ( 9.012 3.879 -0.073) 9.812 1.951 ( -5.064 -5.425 -3.601) 8.249 1.951 ( 5.064 -5.425 3.601) 8.249 2.094 ( -0.185 -5.812 -13.473) 14.674 2.094 ( 0.185 -5.812 13.473) 14.674 2.396 ( 1.702 -5.034 -9.483) 10.870 2.396 ( -1.702 -5.034 9.483) 10.870 3.257 ( -3.586 3.670 -12.151) 13.190 3.257 ( 3.586 3.670 12.151) 13.190 3.982 ( 1.400 7.669 -5.654) 9.630 3.982 ( -1.400 7.669 5.654) 9.630 4.229 ( 2.868 0.238 -12.314) 12.645 4.229 ( -2.868 0.238 12.314) 12.645 4.365 ( -4.883 -5.119 -3.152) 7.745 4.365 ( 4.883 -5.119 3.152) 7.745 5.370 ( 1.048 1.085 -2.832) 3.209 5.370 ( -1.048 1.085 2.832) 3.209 5.459 ( -1.872 -1.320 -1.485) 2.729 5.459 ( 1.872 -1.320 1.485) 2.729 6.216 ( -1.496 -0.088 -4.521) 4.763 6.216 ( 1.496 -0.088 4.521) 4.763 6.735 ( 0.417 0.865 -4.605) 4.704 6.735 ( -0.417 0.865 4.605) 4.704 9.319 ( -0.785 -1.398 -0.237) 1.621 9.319 ( 0.785 -1.398 0.237) 1.621 12.667 ( -0.059 0.374 -6.200) 6.211 12.667 ( 0.059 0.374 6.200) 6.211 14.112 ( 1.885 1.989 -15.255) 15.499 14.112 ( -1.885 1.989 15.255) 15.499 14.731 ( -9.705 -5.296 -15.242) 18.830 14.731 ( 9.705 -5.296 15.242) 18.830 15.342 ( -1.321 -1.546 -0.680) 2.144 15.342 ( 1.321 -1.546 0.680) 2.144 ======================= Grid point 122 (48/65) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -5.037 13.972 -0.000) 14.853 1.381 ( 3.909 12.564 -0.000) 13.158 1.631 ( -0.160 -6.244 0.000) 6.246 1.791 ( -3.843 1.231 -0.000) 4.036 1.895 ( -1.133 -1.670 0.000) 2.018 2.097 ( -0.872 1.267 -0.000) 1.539 2.138 ( -1.781 -2.081 0.000) 2.739 2.426 ( -6.371 2.273 -0.000) 6.764 2.529 ( 2.716 -12.917 0.000) 13.199 2.586 ( -6.146 14.193 -0.000) 15.466 3.115 ( 11.541 5.449 0.000) 12.762 3.340 ( -4.982 -8.196 0.000) 9.592 3.396 ( 4.596 -13.183 0.000) 13.961 3.979 ( -2.577 -4.760 0.000) 5.412 4.007 ( 1.781 9.942 -0.000) 10.100 4.217 ( 7.320 -1.342 0.000) 7.442 4.433 ( -2.246 5.018 -0.000) 5.497 4.715 ( -1.399 -0.860 -0.000) 1.642 5.296 ( -0.174 0.412 -0.000) 0.447 5.436 ( -0.025 1.422 -0.000) 1.422 5.469 ( -0.180 0.003 -0.000) 0.180 5.472 ( -0.213 1.384 -0.000) 1.401 6.114 ( -1.139 3.648 -0.000) 3.821 6.310 ( 0.672 -4.644 0.000) 4.692 6.561 ( 1.011 1.268 -0.000) 1.622 6.829 ( 0.978 0.336 0.000) 1.034 9.366 ( -0.950 0.334 -0.000) 1.008 9.439 ( -2.091 -3.404 0.000) 3.995 12.551 ( -1.811 0.295 -0.000) 1.835 12.704 ( 5.152 -1.901 0.000) 5.491 13.664 ( -1.102 -8.937 0.000) 9.005 14.117 ( -3.995 4.702 -0.000) 6.170 15.101 ( 0.194 -8.040 0.000) 8.043 15.111 ( -6.393 33.401 -0.000) 34.007 15.352 ( -1.215 0.488 -0.000) 1.309 15.451 ( 0.799 -6.910 0.000) 6.956 ======================= Grid point 127 (49/65) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -0.638 4.649 -0.000) 4.693 1.538 ( 0.138 -2.397 0.000) 2.401 1.698 ( 5.893 8.312 -0.000) 10.189 1.749 ( -1.872 0.759 -0.000) 2.020 1.851 ( -6.760 7.262 -0.000) 9.921 1.972 ( -5.354 -5.331 -0.000) 7.556 2.123 ( -0.613 1.231 -0.000) 1.375 2.177 ( -11.896 1.344 -0.000) 11.972 2.386 ( 4.911 -8.678 0.000) 9.971 2.858 ( -2.243 10.958 -0.000) 11.185 3.138 ( -3.125 -2.599 -0.000) 4.065 3.285 ( 11.220 -13.729 0.000) 17.731 3.422 ( 5.711 5.386 0.000) 7.850 3.814 ( -4.621 -2.559 -0.000) 5.282 4.180 ( -1.617 6.228 -0.000) 6.434 4.345 ( 8.306 -3.427 0.000) 8.985 4.470 ( -4.001 5.020 -0.000) 6.420 4.648 ( -0.690 -2.531 0.000) 2.623 5.299 ( -0.329 0.383 -0.000) 0.505 5.462 ( 0.401 0.514 -0.000) 0.652 5.466 ( -0.193 0.098 -0.000) 0.216 5.482 ( -1.217 1.286 -0.000) 1.770 6.125 ( -1.699 0.973 -0.000) 1.958 6.270 ( 1.570 -1.888 0.000) 2.455 6.597 ( 0.154 0.759 -0.000) 0.774 6.867 ( 1.176 0.431 0.000) 1.253 9.330 ( -1.049 -1.169 0.000) 1.571 9.366 ( -1.228 -0.038 -0.000) 1.228 12.535 ( -0.297 -0.002 -0.000) 0.297 12.757 ( 4.730 -3.242 0.000) 5.734 13.513 ( 1.474 -5.645 0.000) 5.835 14.114 ( -4.393 3.953 -0.000) 5.910 14.969 ( 5.175 -9.108 0.000) 10.476 15.314 ( -0.984 -1.463 0.000) 1.763 15.376 ( -1.288 0.168 -0.000) 1.299 15.506 ( -18.479 29.172 -0.000) 34.532 ======================= Grid point 134 (50/65) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 2.484 -1.058 17.511) 17.717 1.416 ( 1.600 -7.530 15.835) 17.607 1.718 ( -3.475 4.290 -1.253) 5.661 1.859 ( 2.769 4.926 -4.043) 6.948 2.033 ( -4.159 -2.271 -1.107) 4.866 2.123 ( -0.454 0.332 -0.231) 0.608 2.158 ( 0.128 -0.580 -1.220) 1.358 2.277 ( 2.486 5.552 -6.415) 8.841 2.483 ( -6.680 -5.368 -5.727) 10.307 2.716 ( 8.510 -11.396 0.676) 14.239 2.949 ( -1.469 -3.511 8.421) 9.241 3.234 ( -2.072 5.456 -6.478) 8.719 3.560 ( 0.942 8.125 -4.723) 9.445 3.909 ( -2.078 2.340 -0.922) 3.263 4.144 ( 2.431 4.437 3.083) 5.925 4.410 ( -5.017 2.952 -0.351) 5.831 4.521 ( 0.988 0.043 3.495) 3.633 4.603 ( -0.483 0.008 0.111) 0.496 5.322 ( -0.241 0.367 -1.050) 1.138 5.426 ( 0.367 0.322 2.689) 2.733 5.452 ( -0.332 -0.644 0.750) 1.043 5.508 ( 0.739 -0.522 0.530) 1.048 6.074 ( 1.619 -4.643 1.135) 5.047 6.302 ( -1.078 2.603 -2.596) 3.831 6.679 ( -1.962 3.129 -1.225) 3.891 6.813 ( 0.999 0.674 3.385) 3.593 9.314 ( -0.340 -1.862 -0.213) 1.905 9.361 ( 0.740 -1.686 -1.039) 2.114 12.566 ( -0.713 -0.740 -1.959) 2.212 12.654 ( 2.062 -1.812 -1.701) 3.229 13.429 ( 3.140 -7.387 -7.178) 10.768 14.231 ( -1.042 1.546 2.070) 2.785 14.561 ( 3.537 -10.721 7.729) 13.682 15.309 ( -0.524 -0.657 -0.151) 0.854 15.375 ( 0.667 -0.959 0.256) 1.196 16.428 ( -15.500 31.838 5.858) 35.892 ======================= Grid point 139 (51/65) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -12.962 -0.000 0.000) 12.962 1.397 ( -11.786 -0.000 0.000) 11.786 1.631 ( 6.613 0.000 -0.000) 6.613 1.865 ( 0.617 0.000 -0.000) 0.617 1.871 ( -0.958 -0.000 0.000) 0.958 2.106 ( -1.638 -0.000 0.000) 1.638 2.158 ( 1.426 0.000 -0.000) 1.426 2.445 ( -11.163 -0.000 0.000) 11.163 2.499 ( 13.404 0.000 -0.000) 13.404 2.845 ( -1.616 -0.000 0.000) 1.616 2.847 ( -10.391 -0.000 0.000) 10.391 3.331 ( 15.427 0.000 -0.000) 15.427 3.412 ( 9.300 0.000 -0.000) 9.300 3.988 ( -12.078 -0.000 0.000) 12.078 4.003 ( 3.340 0.000 -0.000) 3.340 4.140 ( 1.581 0.000 -0.000) 1.581 4.454 ( -4.659 -0.000 0.000) 4.659 4.730 ( 1.042 0.000 -0.000) 1.042 5.298 ( -0.411 -0.000 0.000) 0.411 5.435 ( -1.047 -0.000 0.000) 1.047 5.471 ( 0.015 0.000 -0.000) 0.015 5.475 ( -1.868 -0.000 0.000) 1.868 6.127 ( -4.378 -0.000 0.000) 4.378 6.302 ( 5.441 0.000 -0.000) 5.441 6.550 ( -1.777 -0.000 0.000) 1.777 6.819 ( -0.071 -0.000 0.000) 0.071 9.376 ( -0.417 -0.000 0.000) 0.417 9.461 ( 4.003 0.000 -0.000) 4.003 12.590 ( -0.539 -0.000 0.000) 0.539 12.631 ( 1.728 0.000 -0.000) 1.728 13.676 ( 9.988 0.000 -0.000) 9.988 14.163 ( -4.433 -0.000 0.000) 4.433 15.100 ( 9.473 0.000 -0.000) 9.473 15.178 ( -35.961 -0.000 0.000) 35.961 15.371 ( -0.850 -0.000 0.000) 0.850 15.433 ( 6.404 0.000 -0.000) 6.404 ======================= Grid point 141 (52/65) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -0.000 -0.000 18.677) 18.677 0.780 ( -0.000 -0.000 18.677) 18.677 1.478 ( -0.000 -0.000 28.943) 28.943 2.025 ( 0.000 0.000 -0.870) 0.870 2.025 ( 0.000 0.000 -0.870) 0.870 2.094 ( 0.000 0.000 -1.914) 1.914 2.094 ( 0.000 0.000 -1.914) 1.914 2.095 ( 0.000 0.000 -0.076) 0.076 2.675 ( -0.000 -0.000 8.742) 8.742 2.838 ( 0.000 0.000 -16.734) 16.734 2.838 ( 0.000 0.000 -16.734) 16.734 3.274 ( 0.000 0.000 -1.807) 1.807 4.022 ( 0.000 0.000 -2.829) 2.829 4.022 ( 0.000 0.000 -2.829) 2.829 4.386 ( 0.000 0.000 -0.257) 0.257 4.395 ( -0.000 -0.000 9.774) 9.774 4.395 ( -0.000 -0.000 9.774) 9.774 4.639 ( 0.000 0.000 -10.304) 10.304 5.363 ( -0.000 -0.000 3.457) 3.457 5.379 ( 0.000 0.000 -2.477) 2.477 5.415 ( -0.000 -0.000 1.782) 1.782 5.415 ( -0.000 -0.000 1.782) 1.782 5.910 ( -0.000 -0.000 0.919) 0.919 6.448 ( 0.000 0.000 -3.379) 3.379 6.714 ( -0.000 -0.000 5.425) 5.425 6.838 ( 0.000 0.000 -0.512) 0.512 9.281 ( 0.000 0.000 -0.680) 0.680 9.281 ( 0.000 0.000 -0.680) 0.680 12.611 ( 0.000 0.000 -3.092) 3.092 12.611 ( 0.000 0.000 -3.092) 3.092 13.314 ( 0.000 0.000 -4.516) 4.516 14.085 ( -0.000 -0.000 9.733) 9.733 14.085 ( -0.000 -0.000 9.733) 9.733 15.305 ( 0.000 0.000 -0.558) 0.558 15.307 ( -0.000 -0.000 0.294) 0.294 17.407 ( 0.000 0.000 -0.237) 0.237 ======================= Grid point 142 (53/65) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -0.214 -0.000 19.958) 19.959 1.403 ( 8.673 -0.000 15.611) 17.858 1.765 ( -7.998 0.000 -0.883) 8.046 1.821 ( -1.744 0.000 -5.778) 6.036 2.085 ( 0.232 -0.000 0.901) 0.930 2.126 ( 2.163 -0.000 0.044) 2.164 2.155 ( 2.288 0.000 -2.159) 3.146 2.240 ( -5.237 0.000 -5.182) 7.367 2.583 ( 13.191 -0.000 6.265) 14.603 2.597 ( 4.688 0.000 -12.682) 13.521 2.967 ( 5.397 -0.000 6.342) 8.327 3.250 ( -2.689 0.000 -4.379) 5.139 3.556 ( -15.039 0.000 -5.670) 16.072 3.921 ( -1.676 0.000 -0.255) 1.695 4.128 ( -6.907 -0.000 2.704) 7.418 4.484 ( -0.682 -0.000 5.799) 5.839 4.495 ( -4.910 0.000 -4.804) 6.869 4.601 ( 2.828 -0.000 2.369) 3.689 5.325 ( -0.365 0.000 -1.120) 1.177 5.423 ( -0.210 -0.000 2.971) 2.979 5.456 ( 0.264 -0.000 0.236) 0.354 5.497 ( 1.101 -0.000 1.040) 1.514 6.057 ( 5.398 -0.000 1.162) 5.521 6.314 ( -2.876 0.000 -2.783) 4.002 6.705 ( -4.173 0.000 -1.214) 4.346 6.798 ( -0.801 -0.000 3.574) 3.663 9.321 ( 2.461 -0.000 -0.067) 2.462 9.350 ( 2.384 0.000 -1.319) 2.724 12.579 ( 1.196 0.000 -0.905) 1.500 12.626 ( 1.665 0.000 -3.390) 3.777 13.397 ( 8.117 0.000 -6.229) 10.232 14.240 ( -1.125 -0.000 3.487) 3.664 14.528 ( 11.708 -0.000 6.474) 13.379 15.315 ( 1.091 0.000 -0.226) 1.114 15.366 ( 1.357 -0.000 0.265) 1.383 16.590 ( -34.423 -0.000 5.664) 34.886 ======================= Grid point 157 (54/65) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 0.000 0.000 -2.224) 2.224 1.570 ( 0.000 0.000 2.224) 2.224 1.812 ( -0.000 -0.000 -0.159) 0.159 1.812 ( 0.000 0.000 0.159) 0.159 1.818 ( 0.000 0.000 -4.604) 4.604 1.818 ( 0.000 0.000 4.604) 4.604 2.019 ( -0.000 -0.000 -21.699) 21.699 2.019 ( -0.000 -0.000 21.699) 21.699 2.348 ( 0.000 0.000 -8.814) 8.814 2.348 ( 0.000 0.000 8.814) 8.814 3.296 ( -0.000 -0.000 -12.614) 12.614 3.296 ( -0.000 -0.000 12.614) 12.614 4.087 ( -0.000 -0.000 -2.144) 2.144 4.087 ( -0.000 -0.000 2.144) 2.144 4.215 ( 0.000 0.000 -17.398) 17.398 4.215 ( -0.000 -0.000 17.398) 17.398 4.302 ( 0.000 0.000 -8.667) 8.667 4.302 ( 0.000 0.000 8.667) 8.667 5.387 ( -0.000 -0.000 -3.102) 3.102 5.387 ( -0.000 -0.000 3.102) 3.102 5.440 ( 0.000 0.000 -1.524) 1.524 5.440 ( 0.000 0.000 1.524) 1.524 6.216 ( -0.000 -0.000 -4.702) 4.702 6.216 ( -0.000 -0.000 4.702) 4.702 6.744 ( 0.000 0.000 -4.610) 4.610 6.744 ( 0.000 0.000 4.610) 4.610 9.304 ( -0.000 -0.000 -0.121) 0.121 9.304 ( 0.000 0.000 0.121) 0.121 12.671 ( -0.000 -0.000 -6.591) 6.591 12.671 ( 0.000 0.000 6.591) 6.591 14.135 ( 0.000 0.000 -18.910) 18.910 14.135 ( 0.000 0.000 18.910) 18.910 14.674 ( 0.000 0.000 -20.743) 20.743 14.674 ( 0.000 0.000 20.743) 20.743 15.325 ( -0.000 -0.000 -0.046) 0.046 15.325 ( -0.000 -0.000 0.046) 0.046 ======================= Grid point 162 (55/65) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( -2.710 3.611 -0.000) 4.514 1.531 ( 0.479 -2.631 0.000) 2.675 1.606 ( 3.173 9.054 -0.000) 9.594 1.777 ( -0.889 -2.883 0.000) 3.017 1.936 ( -2.195 7.239 -0.000) 7.564 2.069 ( -4.424 -3.710 -0.000) 5.773 2.132 ( -0.319 0.940 -0.000) 0.993 2.301 ( 3.693 -9.000 0.000) 9.728 2.409 ( -9.394 -2.116 -0.000) 9.630 2.919 ( -4.826 15.893 -0.000) 16.610 3.086 ( 6.785 -14.859 0.000) 16.335 3.203 ( -1.853 -7.718 0.000) 7.937 3.274 ( 8.955 9.784 -0.000) 13.263 3.898 ( -3.128 -2.664 -0.000) 4.108 4.193 ( 5.873 -1.023 0.000) 5.961 4.211 ( -1.402 9.859 -0.000) 9.959 4.524 ( -1.460 4.023 -0.000) 4.279 4.668 ( -1.019 -3.485 0.000) 3.631 5.304 ( -0.164 0.363 -0.000) 0.399 5.454 ( 0.269 0.437 -0.000) 0.513 5.469 ( -0.096 -0.034 -0.000) 0.102 5.499 ( -0.432 1.079 -0.000) 1.162 6.160 ( -1.755 -0.965 -0.000) 2.003 6.237 ( 1.646 -0.713 0.000) 1.794 6.600 ( -0.361 2.598 -0.000) 2.623 6.840 ( 1.258 0.685 0.000) 1.432 9.354 ( -1.228 -1.786 0.000) 2.167 9.383 ( -0.387 -1.829 0.000) 1.870 12.552 ( -1.539 -0.273 -0.000) 1.563 12.668 ( 4.001 -1.758 0.000) 4.370 13.490 ( 0.776 -8.087 0.000) 8.125 14.196 ( -3.400 3.232 -0.000) 4.691 14.889 ( 2.737 -12.092 0.000) 12.398 15.335 ( -1.005 -1.898 0.000) 2.148 15.388 ( 0.104 -0.421 0.000) 0.434 15.813 ( -11.110 35.481 -0.000) 37.179 ======================= Grid point 166 (56/65) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( -0.111 0.111 -0.000) 0.157 1.522 ( -0.360 0.360 -0.000) 0.509 1.746 ( 0.998 -0.998 0.000) 1.412 1.788 ( 1.129 -1.129 0.000) 1.596 1.910 ( -1.702 1.702 -0.000) 2.407 2.040 ( -7.926 7.926 -0.000) 11.209 2.141 ( -0.535 0.535 -0.000) 0.757 2.233 ( -4.877 4.877 -0.000) 6.898 2.254 ( 4.609 -4.609 0.000) 6.519 3.011 ( 12.887 -12.887 0.000) 18.224 3.046 ( -7.533 7.533 -0.000) 10.654 3.092 ( 2.008 -2.008 0.000) 2.840 3.491 ( -1.160 1.160 -0.000) 1.640 3.822 ( -3.066 3.066 -0.000) 4.335 4.261 ( 4.623 -4.623 0.000) 6.538 4.297 ( -5.390 5.390 -0.000) 7.623 4.554 ( -3.121 3.121 -0.000) 4.414 4.603 ( 1.610 -1.610 0.000) 2.277 5.306 ( -0.304 0.304 -0.000) 0.430 5.460 ( 0.288 -0.288 0.000) 0.408 5.468 ( -0.052 0.052 -0.000) 0.073 5.507 ( -0.705 0.705 -0.000) 0.997 6.118 ( 1.435 -1.435 0.000) 2.029 6.257 ( -0.471 0.471 -0.000) 0.665 6.622 ( -1.794 1.794 -0.000) 2.537 6.868 ( 0.334 -0.334 0.000) 0.473 9.312 ( 0.470 -0.470 0.000) 0.665 9.364 ( 0.379 -0.379 0.000) 0.536 12.533 ( -0.033 0.033 -0.000) 0.046 12.692 ( 3.168 -3.168 0.000) 4.480 13.413 ( 4.218 -4.218 0.000) 5.965 14.190 ( -3.605 3.605 -0.000) 5.099 14.786 ( 8.400 -8.400 0.000) 11.879 15.301 ( -0.002 0.002 -0.000) 0.003 15.384 ( -0.175 0.175 -0.000) 0.247 16.071 ( -25.742 25.742 -0.000) 36.405 ======================= Grid point 174 (57/65) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -1.202 1.202 19.218) 19.293 1.296 ( 4.021 -4.021 18.169) 19.038 1.787 ( -3.547 3.547 -3.346) 6.030 1.931 ( 0.089 -0.089 -6.219) 6.221 2.006 ( -1.682 1.682 0.459) 2.422 2.113 ( 0.684 -0.684 0.980) 1.377 2.142 ( 1.006 -1.006 -0.375) 1.472 2.307 ( 6.622 -6.622 9.507) 13.345 2.428 ( -3.045 3.045 -11.693) 12.461 2.555 ( 4.175 -4.175 -10.729) 12.246 2.891 ( 1.952 -1.952 6.600) 7.154 3.267 ( 0.688 -0.688 -3.601) 3.730 3.736 ( -8.090 8.090 -2.948) 11.815 3.955 ( -0.988 0.988 -2.013) 2.451 4.238 ( -4.709 4.709 -0.944) 6.726 4.468 ( -0.211 0.211 3.122) 3.136 4.497 ( -1.320 1.320 2.733) 3.309 4.614 ( 0.299 -0.299 0.260) 0.496 5.329 ( -0.253 0.253 -1.208) 1.260 5.430 ( 0.057 -0.057 2.653) 2.654 5.444 ( -0.071 0.071 1.011) 1.016 5.488 ( 1.309 -1.309 0.784) 2.010 5.995 ( 2.904 -2.904 1.020) 4.231 6.344 ( -1.451 1.451 -2.736) 3.420 6.745 ( -3.121 3.121 -0.283) 4.423 6.820 ( 0.064 -0.064 3.096) 3.097 9.287 ( 0.790 -0.790 -0.370) 1.177 9.321 ( 1.964 -1.964 -1.015) 2.957 12.557 ( 0.025 -0.025 -1.880) 1.880 12.611 ( 2.145 -2.145 -1.955) 3.609 13.311 ( 4.159 -4.159 -5.028) 7.738 14.256 ( -0.837 0.837 3.918) 4.093 14.392 ( 5.635 -5.635 7.226) 10.758 15.300 ( 0.198 -0.198 -0.339) 0.440 15.349 ( 1.396 -1.396 0.308) 1.998 16.965 ( -19.874 19.874 3.693) 28.348 ======================= Grid point 175 (58/65) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 3.064 0.000 -0.000) 3.064 1.555 ( -3.600 -0.000 0.000) 3.600 1.572 ( -9.722 -0.000 0.000) 9.722 1.786 ( 5.708 0.000 -0.000) 5.708 1.955 ( -7.447 -0.000 0.000) 7.447 2.130 ( 1.217 0.000 -0.000) 1.217 2.134 ( -1.006 -0.000 0.000) 1.006 2.251 ( 10.846 0.000 -0.000) 10.846 2.507 ( 2.822 0.000 -0.000) 2.822 3.014 ( 15.983 0.000 -0.000) 15.983 3.058 ( -9.640 -0.000 0.000) 9.640 3.092 ( -19.107 -0.000 0.000) 19.107 3.223 ( 9.174 0.000 -0.000) 9.174 3.929 ( 2.865 0.000 -0.000) 2.865 4.132 ( -0.400 -0.000 0.000) 0.400 4.227 ( -11.416 -0.000 0.000) 11.416 4.537 ( -3.513 -0.000 0.000) 3.513 4.680 ( 3.766 0.000 -0.000) 3.766 5.305 ( -0.353 -0.000 0.000) 0.353 5.452 ( -0.590 -0.000 0.000) 0.590 5.470 ( 0.097 0.000 -0.000) 0.097 5.502 ( -0.697 -0.000 0.000) 0.697 6.187 ( 5.864 0.000 -0.000) 5.864 6.211 ( -3.884 -0.000 0.000) 3.884 6.605 ( -3.617 -0.000 0.000) 3.617 6.826 ( -0.569 -0.000 0.000) 0.569 9.371 ( 1.016 0.000 -0.000) 1.016 9.384 ( 3.584 0.000 -0.000) 3.584 12.597 ( 1.610 0.000 -0.000) 1.610 12.598 ( 0.020 0.000 -0.000) 0.020 13.482 ( 8.954 0.000 -0.000) 8.954 14.233 ( -2.728 -0.000 0.000) 2.728 14.861 ( 13.226 0.000 -0.000) 13.226 15.348 ( 2.562 0.000 -0.000) 2.562 15.382 ( -0.049 -0.000 0.000) 0.049 15.928 ( -37.751 -0.000 0.000) 37.751 ======================= Grid point 178 (59/65) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( -3.494 -0.000 20.152) 20.452 1.258 ( 5.294 -0.000 17.804) 18.574 1.856 ( -2.614 0.000 -4.640) 5.325 1.885 ( -3.761 0.000 -4.893) 6.172 2.075 ( 0.839 -0.000 2.589) 2.722 2.083 ( 0.948 0.000 -1.491) 1.767 2.126 ( 1.417 -0.000 0.248) 1.439 2.209 ( 9.061 -0.000 11.037) 14.280 2.463 ( -1.934 0.000 -11.274) 11.439 2.524 ( 2.555 0.000 -12.560) 12.817 2.872 ( 3.464 -0.000 5.505) 6.504 3.254 ( 1.178 0.000 -2.256) 2.545 3.833 ( -11.372 0.000 -3.027) 11.768 3.953 ( -1.033 0.000 -1.792) 2.069 4.294 ( -8.699 0.000 -2.745) 9.122 4.447 ( 3.764 -0.000 2.001) 4.263 4.568 ( -1.833 0.000 0.084) 1.835 4.573 ( 0.118 -0.000 5.017) 5.018 5.331 ( -0.273 0.000 -1.293) 1.322 5.428 ( -0.307 -0.000 2.639) 2.657 5.450 ( 0.281 -0.000 0.773) 0.823 5.469 ( 1.563 -0.000 1.118) 1.922 5.965 ( 3.456 -0.000 0.859) 3.561 6.359 ( -1.559 0.000 -2.779) 3.186 6.787 ( -3.480 0.000 -0.579) 3.528 6.812 ( -0.558 -0.000 3.550) 3.594 9.281 ( 1.363 0.000 -0.362) 1.410 9.296 ( 2.512 0.000 -0.903) 2.669 12.562 ( 0.525 0.000 -1.360) 1.457 12.583 ( 2.215 0.000 -2.417) 3.279 13.268 ( 4.440 0.000 -4.076) 6.027 14.261 ( -0.921 -0.000 5.341) 5.420 14.340 ( 6.641 -0.000 6.362) 9.197 15.299 ( 0.507 0.000 -0.348) 0.615 15.332 ( 1.688 -0.000 0.269) 1.709 17.173 ( -21.748 -0.000 2.147) 21.854 ======================= Grid point 201 (60/65) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -2.501 -1.223 -0.000) 2.784 1.529 ( -0.057 2.463 -0.000) 2.463 1.709 ( 2.647 -3.704 0.000) 4.552 1.736 ( 2.087 3.028 -0.000) 3.677 1.992 ( -5.041 -2.508 -0.000) 5.630 2.122 ( -1.400 9.501 -0.000) 9.604 2.145 ( 0.067 0.179 -0.000) 0.191 2.182 ( 3.226 -3.235 0.000) 4.569 2.364 ( -6.254 -2.136 -0.000) 6.609 2.787 ( 8.624 -14.409 0.000) 16.793 3.063 ( 0.910 -5.981 0.000) 6.050 3.160 ( -3.793 7.107 -0.000) 8.056 3.490 ( 0.632 11.341 -0.000) 11.359 3.890 ( -2.473 1.727 -0.000) 3.016 4.181 ( 2.646 0.113 0.000) 2.648 4.393 ( -3.896 7.970 -0.000) 8.872 4.586 ( 0.195 -4.326 0.000) 4.330 4.592 ( -0.731 2.684 -0.000) 2.782 5.310 ( -0.151 0.292 -0.000) 0.329 5.457 ( -0.030 -0.084 0.000) 0.090 5.468 ( 0.011 -0.062 0.000) 0.063 5.508 ( 0.440 -0.252 0.000) 0.507 6.086 ( 1.388 -4.486 0.000) 4.696 6.272 ( -0.715 2.367 -0.000) 2.473 6.665 ( -2.167 3.739 -0.000) 4.321 6.854 ( 0.998 0.552 0.000) 1.141 9.311 ( -0.353 -1.972 0.000) 2.003 9.350 ( 0.904 -1.841 0.000) 2.051 12.542 ( -0.970 -0.552 -0.000) 1.116 12.630 ( 2.913 -2.075 0.000) 3.576 13.347 ( 2.264 -6.016 0.000) 6.428 14.254 ( -2.528 2.644 -0.000) 3.658 14.651 ( 4.682 -10.808 0.000) 11.778 15.307 ( -0.410 -0.866 0.000) 0.958 15.378 ( 0.612 -0.885 0.000) 1.076 16.494 ( -15.274 30.976 -0.000) 34.537 ======================= Grid point 211 (61/65) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.527 ( -3.197 -0.000 0.000) 3.197 1.571 ( 0.978 0.000 -0.000) 0.978 1.665 ( 5.805 0.000 -0.000) 5.805 1.716 ( -3.991 -0.000 0.000) 3.991 2.085 ( 4.861 0.000 -0.000) 4.861 2.111 ( 0.669 0.000 -0.000) 0.669 2.133 ( -9.002 -0.000 0.000) 9.002 2.145 ( -0.087 -0.000 0.000) 0.087 2.432 ( 3.803 0.000 -0.000) 3.803 2.695 ( 15.457 0.000 -0.000) 15.457 3.054 ( 7.371 0.000 -0.000) 7.371 3.199 ( -3.906 -0.000 0.000) 3.906 3.481 ( -18.300 -0.000 0.000) 18.300 3.910 ( -0.764 -0.000 0.000) 0.764 4.159 ( -2.600 -0.000 0.000) 2.600 4.437 ( -9.154 -0.000 0.000) 9.154 4.586 ( 5.382 0.000 -0.000) 5.382 4.596 ( -2.305 -0.000 0.000) 2.305 5.312 ( -0.293 -0.000 0.000) 0.293 5.459 ( -0.119 -0.000 0.000) 0.119 5.468 ( 0.107 0.000 -0.000) 0.107 5.500 ( 0.856 0.000 -0.000) 0.856 6.071 ( 5.525 0.000 -0.000) 5.525 6.280 ( -2.896 -0.000 0.000) 2.896 6.691 ( -4.729 -0.000 0.000) 4.729 6.840 ( -0.772 -0.000 0.000) 0.772 9.320 ( 2.714 0.000 -0.000) 2.714 9.336 ( 2.339 0.000 -0.000) 2.339 12.567 ( 1.297 0.000 -0.000) 1.297 12.585 ( 1.270 0.000 -0.000) 1.270 13.324 ( 6.642 0.000 -0.000) 6.642 14.281 ( -2.193 -0.000 0.000) 2.193 14.604 ( 11.670 0.000 -0.000) 11.670 15.312 ( 1.230 0.000 -0.000) 1.230 15.369 ( 1.297 0.000 -0.000) 1.297 16.653 ( -32.942 -0.000 0.000) 32.942 ======================= Grid point 215 (62/65) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -0.000 -0.000 18.692) 18.692 1.203 ( -0.000 -0.000 18.692) 18.692 1.920 ( 0.000 0.000 -8.333) 8.333 1.920 ( 0.000 0.000 -8.333) 8.333 2.026 ( -0.000 -0.000 18.770) 18.770 2.088 ( 0.000 0.000 -0.490) 0.490 2.101 ( -0.000 -0.000 1.532) 1.532 2.101 ( -0.000 -0.000 1.532) 1.532 2.497 ( 0.000 0.000 -12.473) 12.473 2.497 ( 0.000 0.000 -12.473) 12.473 2.837 ( -0.000 -0.000 5.160) 5.160 3.238 ( 0.000 0.000 -1.269) 1.269 3.962 ( 0.000 0.000 -2.140) 2.140 3.962 ( 0.000 0.000 -2.140) 2.140 4.393 ( -0.000 -0.000 0.765) 0.765 4.405 ( 0.000 0.000 -9.363) 9.363 4.574 ( -0.000 -0.000 5.833) 5.833 4.574 ( -0.000 -0.000 5.833) 5.833 5.334 ( 0.000 0.000 -1.399) 1.399 5.435 ( -0.000 -0.000 2.554) 2.554 5.447 ( -0.000 -0.000 0.980) 0.980 5.447 ( -0.000 -0.000 0.980) 0.980 5.928 ( -0.000 -0.000 0.635) 0.635 6.375 ( 0.000 0.000 -2.785) 2.785 6.818 ( -0.000 -0.000 3.540) 3.540 6.825 ( 0.000 0.000 -0.529) 0.529 9.268 ( 0.000 0.000 -0.456) 0.456 9.268 ( 0.000 0.000 -0.456) 0.456 12.557 ( 0.000 0.000 -1.631) 1.631 12.557 ( 0.000 0.000 -1.631) 1.631 13.223 ( 0.000 0.000 -3.216) 3.216 14.272 ( -0.000 -0.000 6.251) 6.251 14.272 ( -0.000 -0.000 6.251) 6.251 15.294 ( 0.000 0.000 -0.379) 0.379 15.313 ( -0.000 -0.000 0.212) 0.212 17.402 ( 0.000 0.000 -0.169) 0.169 ======================= Grid point 244 (63/65) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.516 ( -0.514 0.514 -0.000) 0.727 1.602 ( -3.465 3.465 -0.000) 4.900 1.630 ( 3.960 -3.960 0.000) 5.601 1.737 ( 1.099 -1.099 0.000) 1.554 2.002 ( -2.766 2.766 -0.000) 3.912 2.139 ( 0.618 -0.618 0.000) 0.875 2.145 ( 1.155 -1.155 0.000) 1.634 2.269 ( -3.686 3.686 -0.000) 5.213 2.340 ( -0.727 0.727 -0.000) 1.028 2.527 ( 10.651 -10.651 0.000) 15.062 2.969 ( 3.203 -3.203 0.000) 4.530 3.226 ( -0.735 0.735 -0.000) 1.039 3.700 ( -8.596 8.596 -0.000) 12.157 3.928 ( -1.067 1.067 -0.000) 1.509 4.206 ( -2.134 2.134 -0.000) 3.018 4.508 ( 3.157 -3.157 0.000) 4.464 4.526 ( -5.126 5.126 -0.000) 7.249 4.628 ( -0.825 0.825 -0.000) 1.166 5.315 ( -0.164 0.164 -0.000) 0.232 5.455 ( -0.042 0.042 -0.000) 0.060 5.467 ( 0.065 -0.065 0.000) 0.092 5.491 ( 1.164 -1.164 0.000) 1.646 6.007 ( 3.011 -3.011 0.000) 4.258 6.311 ( -1.374 1.374 -0.000) 1.943 6.740 ( -3.364 3.364 -0.000) 4.758 6.859 ( 0.119 -0.119 0.000) 0.169 9.282 ( 0.838 -0.838 0.000) 1.186 9.311 ( 1.871 -1.871 0.000) 2.646 12.536 ( -0.097 0.097 -0.000) 0.137 12.587 ( 2.108 -2.108 0.000) 2.981 13.253 ( 3.199 -3.199 0.000) 4.524 14.302 ( -1.969 1.969 -0.000) 2.785 14.476 ( 6.160 -6.160 0.000) 8.712 15.296 ( 0.231 -0.231 0.000) 0.327 15.353 ( 1.401 -1.401 0.000) 1.981 17.005 ( -18.441 18.441 -0.000) 26.080 ======================= Grid point 249 (64/65) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 1.343 0.000 -0.000) 1.343 1.567 ( 3.663 0.000 -0.000) 3.663 1.633 ( -6.258 -0.000 0.000) 6.258 1.732 ( 1.225 0.000 -0.000) 1.225 2.059 ( -1.175 -0.000 0.000) 1.175 2.107 ( -0.485 -0.000 0.000) 0.485 2.138 ( 0.657 0.000 -0.000) 0.657 2.285 ( -5.634 -0.000 0.000) 5.634 2.368 ( 2.310 0.000 -0.000) 2.310 2.407 ( 12.492 0.000 -0.000) 12.492 2.937 ( 4.087 0.000 -0.000) 4.087 3.228 ( 0.151 0.000 -0.000) 0.151 3.797 ( -12.450 -0.000 0.000) 12.450 3.931 ( -0.740 -0.000 0.000) 0.740 4.236 ( -4.235 -0.000 0.000) 4.235 4.473 ( 5.407 0.000 -0.000) 5.407 4.586 ( -5.367 -0.000 0.000) 5.367 4.630 ( -1.135 -0.000 0.000) 1.135 5.317 ( -0.177 -0.000 0.000) 0.177 5.459 ( 0.071 0.000 -0.000) 0.071 5.466 ( 0.077 0.000 -0.000) 0.077 5.474 ( 1.410 0.000 -0.000) 1.410 5.975 ( 3.664 0.000 -0.000) 3.664 6.325 ( -1.546 -0.000 0.000) 1.546 6.780 ( -3.597 -0.000 0.000) 3.597 6.854 ( -0.540 -0.000 0.000) 0.540 9.277 ( 1.477 0.000 -0.000) 1.477 9.287 ( 2.181 0.000 -0.000) 2.181 12.546 ( 0.743 0.000 -0.000) 0.743 12.555 ( 1.420 0.000 -0.000) 1.420 13.221 ( 3.507 0.000 -0.000) 3.507 14.323 ( -1.837 -0.000 0.000) 1.837 14.414 ( 6.758 0.000 -0.000) 6.758 15.295 ( 0.549 0.000 -0.000) 0.549 15.336 ( 1.728 0.000 -0.000) 1.728 17.196 ( -19.667 -0.000 0.000) 19.667 ======================= Grid point 287 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.56e-04 1.56e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 -0.000 0.000) 0.000 1.528 ( -0.000 -0.000 0.000) 0.000 1.714 ( -0.000 -0.000 0.000) 0.000 1.714 ( -0.000 -0.000 0.000) 0.000 2.081 ( -0.000 -0.000 0.000) 0.000 2.127 ( -0.000 -0.000 0.000) 0.000 2.127 ( -0.000 -0.000 0.000) 0.000 2.250 ( -0.000 -0.000 0.000) 0.000 2.344 ( 0.000 0.000 -0.000) 0.000 2.344 ( 0.000 0.000 -0.000) 0.000 2.895 ( -0.000 -0.000 0.000) 0.000 3.223 ( -0.000 -0.000 0.000) 0.000 3.937 ( -0.000 -0.000 0.000) 0.000 3.937 ( -0.000 -0.000 0.000) 0.000 4.286 ( -0.000 -0.000 0.000) 0.000 4.405 ( -0.000 -0.000 0.000) 0.000 4.641 ( -0.000 -0.000 0.000) 0.000 4.641 ( -0.000 -0.000 0.000) 0.000 5.319 ( -0.000 -0.000 0.000) 0.000 5.458 ( -0.000 -0.000 0.000) 0.000 5.458 ( -0.000 -0.000 0.000) 0.000 5.465 ( -0.000 -0.000 0.000) 0.000 5.936 ( -0.000 -0.000 0.000) 0.000 6.341 ( -0.000 -0.000 0.000) 0.000 6.819 ( -0.000 -0.000 0.000) 0.000 6.859 ( -0.000 -0.000 0.000) 0.000 9.262 ( -0.000 -0.000 0.000) 0.000 9.262 ( -0.000 -0.000 0.000) 0.000 12.539 ( -0.000 -0.000 0.000) 0.000 12.539 ( -0.000 -0.000 0.000) 0.000 13.185 ( -0.000 -0.000 0.000) 0.000 14.344 ( -0.000 -0.000 0.000) 0.000 14.344 ( -0.000 -0.000 0.000) 0.000 15.289 ( -0.000 -0.000 0.000) 0.000 15.315 ( -0.000 -0.000 0.000) 0.000 17.400 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18432 10.0 108.511 108.511 110.421 -0.000 -0.000 0.000 3/18432 20.0 23.749 23.749 26.581 -0.000 -0.000 0.000 3/18432 30.0 11.113 11.113 12.561 -0.000 -0.000 0.000 3/18432 40.0 6.707 6.707 7.613 -0.000 -0.000 0.000 3/18432 50.0 4.685 4.685 5.337 -0.000 -0.000 0.000 3/18432 60.0 3.579 3.579 4.090 -0.000 -0.000 0.000 3/18432 70.0 2.899 2.899 3.319 -0.000 -0.000 0.000 3/18432 80.0 2.448 2.448 2.803 -0.000 -0.000 0.000 3/18432 90.0 2.134 2.134 2.437 -0.000 -0.000 0.000 3/18432 100.0 1.911 1.911 2.166 -0.000 -0.000 0.000 3/18432 110.0 1.748 1.748 1.959 -0.000 -0.000 0.000 3/18432 120.0 1.628 1.628 1.797 -0.000 -0.000 0.000 3/18432 130.0 1.539 1.539 1.667 -0.000 -0.000 0.000 3/18432 140.0 1.471 1.471 1.561 -0.000 -0.000 0.000 3/18432 150.0 1.418 1.418 1.472 -0.000 -0.000 0.000 3/18432 160.0 1.376 1.376 1.396 -0.000 -0.000 0.000 3/18432 170.0 1.341 1.341 1.330 -0.000 -0.000 0.000 3/18432 180.0 1.311 1.311 1.272 -0.000 -0.000 0.000 3/18432 190.0 1.284 1.284 1.221 -0.000 -0.000 0.000 3/18432 200.0 1.260 1.260 1.175 -0.000 -0.000 0.000 3/18432 210.0 1.237 1.237 1.132 -0.000 -0.000 0.000 3/18432 220.0 1.215 1.215 1.094 -0.000 -0.000 0.000 3/18432 230.0 1.194 1.194 1.058 -0.000 -0.000 0.000 3/18432 240.0 1.174 1.174 1.025 -0.000 -0.000 0.000 3/18432 250.0 1.154 1.154 0.994 -0.000 -0.000 0.000 3/18432 260.0 1.134 1.134 0.964 -0.000 -0.000 0.000 3/18432 270.0 1.114 1.114 0.937 -0.000 -0.000 0.000 3/18432 280.0 1.095 1.095 0.911 -0.000 -0.000 0.000 3/18432 290.0 1.076 1.076 0.887 -0.000 -0.000 0.000 3/18432 300.0 1.057 1.057 0.863 -0.000 -0.000 0.000 3/18432 310.0 1.039 1.039 0.841 -0.000 -0.000 0.000 3/18432 320.0 1.021 1.021 0.820 -0.000 -0.000 0.000 3/18432 330.0 1.003 1.003 0.800 -0.000 -0.000 0.000 3/18432 340.0 0.985 0.985 0.781 -0.000 -0.000 0.000 3/18432 350.0 0.968 0.968 0.763 -0.000 -0.000 0.000 3/18432 360.0 0.951 0.951 0.745 -0.000 -0.000 0.000 3/18432 370.0 0.935 0.935 0.729 -0.000 -0.000 0.000 3/18432 380.0 0.919 0.919 0.713 -0.000 -0.000 0.000 3/18432 390.0 0.903 0.903 0.697 -0.000 -0.000 0.000 3/18432 400.0 0.888 0.888 0.682 -0.000 -0.000 0.000 3/18432 410.0 0.873 0.873 0.668 -0.000 -0.000 0.000 3/18432 420.0 0.858 0.858 0.655 -0.000 -0.000 0.000 3/18432 430.0 0.844 0.844 0.642 -0.000 -0.000 0.000 3/18432 440.0 0.830 0.830 0.629 -0.000 -0.000 0.000 3/18432 450.0 0.817 0.817 0.617 -0.000 -0.000 0.000 3/18432 460.0 0.803 0.803 0.605 -0.000 -0.000 0.000 3/18432 470.0 0.791 0.791 0.594 -0.000 -0.000 0.000 3/18432 480.0 0.778 0.778 0.583 -0.000 -0.000 0.000 3/18432 490.0 0.766 0.766 0.572 -0.000 -0.000 0.000 3/18432 500.0 0.754 0.754 0.562 -0.000 -0.000 0.000 3/18432 510.0 0.742 0.742 0.552 -0.000 -0.000 0.000 3/18432 520.0 0.731 0.731 0.543 -0.000 -0.000 0.000 3/18432 530.0 0.720 0.720 0.533 -0.000 -0.000 0.000 3/18432 540.0 0.709 0.709 0.525 -0.000 -0.000 0.000 3/18432 550.0 0.699 0.699 0.516 -0.000 -0.000 0.000 3/18432 560.0 0.689 0.689 0.508 -0.000 -0.000 0.000 3/18432 570.0 0.679 0.679 0.499 -0.000 -0.000 0.000 3/18432 580.0 0.669 0.669 0.492 -0.000 -0.000 0.000 3/18432 590.0 0.660 0.660 0.484 -0.000 -0.000 0.000 3/18432 600.0 0.650 0.650 0.477 -0.000 -0.000 0.000 3/18432 610.0 0.641 0.641 0.469 -0.000 -0.000 0.000 3/18432 620.0 0.633 0.633 0.462 -0.000 -0.000 0.000 3/18432 630.0 0.624 0.624 0.456 -0.000 -0.000 0.000 3/18432 640.0 0.616 0.616 0.449 -0.000 -0.000 0.000 3/18432 650.0 0.608 0.608 0.443 -0.000 -0.000 0.000 3/18432 660.0 0.600 0.600 0.436 -0.000 -0.000 0.000 3/18432 670.0 0.592 0.592 0.430 -0.000 -0.000 0.000 3/18432 680.0 0.584 0.584 0.424 -0.000 -0.000 0.000 3/18432 690.0 0.577 0.577 0.419 -0.000 -0.000 0.000 3/18432 700.0 0.570 0.570 0.413 -0.000 -0.000 0.000 3/18432 710.0 0.563 0.563 0.408 -0.000 -0.000 0.000 3/18432 720.0 0.556 0.556 0.402 -0.000 -0.000 0.000 3/18432 730.0 0.549 0.549 0.397 -0.000 -0.000 0.000 3/18432 740.0 0.542 0.542 0.392 -0.000 -0.000 0.000 3/18432 750.0 0.536 0.536 0.387 -0.000 -0.000 0.000 3/18432 760.0 0.530 0.530 0.382 -0.000 -0.000 0.000 3/18432 770.0 0.523 0.523 0.378 -0.000 -0.000 0.000 3/18432 780.0 0.517 0.517 0.373 -0.000 -0.000 0.000 3/18432 790.0 0.511 0.511 0.368 -0.000 -0.000 0.000 3/18432 800.0 0.506 0.506 0.364 -0.000 -0.000 0.000 3/18432 810.0 0.500 0.500 0.360 -0.000 -0.000 0.000 3/18432 820.0 0.494 0.494 0.356 -0.000 -0.000 0.000 3/18432 830.0 0.489 0.489 0.352 -0.000 -0.000 0.000 3/18432 840.0 0.484 0.484 0.348 -0.000 -0.000 0.000 3/18432 850.0 0.479 0.479 0.344 -0.000 -0.000 0.000 3/18432 860.0 0.473 0.473 0.340 -0.000 -0.000 0.000 3/18432 870.0 0.468 0.468 0.336 -0.000 -0.000 0.000 3/18432 880.0 0.464 0.464 0.332 -0.000 -0.000 0.000 3/18432 890.0 0.459 0.459 0.329 -0.000 -0.000 0.000 3/18432 900.0 0.454 0.454 0.325 -0.000 -0.000 0.000 3/18432 910.0 0.449 0.449 0.322 -0.000 -0.000 0.000 3/18432 920.0 0.445 0.445 0.319 -0.000 -0.000 0.000 3/18432 930.0 0.440 0.440 0.315 -0.000 -0.000 0.000 3/18432 940.0 0.436 0.436 0.312 -0.000 -0.000 0.000 3/18432 950.0 0.432 0.432 0.309 -0.000 -0.000 0.000 3/18432 960.0 0.428 0.428 0.306 -0.000 -0.000 0.000 3/18432 970.0 0.424 0.424 0.303 -0.000 -0.000 0.000 3/18432 980.0 0.420 0.420 0.300 -0.000 -0.000 0.000 3/18432 990.0 0.416 0.416 0.297 -0.000 -0.000 0.000 3/18432 1000.0 0.412 0.412 0.294 -0.000 -0.000 0.000 3/18432 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|