----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:31:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 -3.130148265000000 3.130148265000000 5.912998775000000 b 3.130148265000000 -3.130148265000000 5.912998775000000 c 3.130148265000000 3.130148265000000 -5.912998775000000 Atomic positions (fractional): *1 F 0.95914523321322 0.77031579517820 0.50000000000000 18.998 2 F 0.72968420482180 0.54085476678678 0.50000000000000 18.998 3 F 0.04085476678678 0.22968420482180 0.50000000000000 18.998 4 F 0.22968420482180 0.72968420482180 0.18882943803502 18.998 5 F 0.27031579517820 0.45914523321322 0.50000000000000 18.998 6 F 0.45914523321322 0.95914523321322 0.18882943803502 18.998 7 F 0.77031579517820 0.27031579517820 0.81117056196498 18.998 8 F 0.54085476678678 0.04085476678678 0.81117056196498 18.998 *9 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 10 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 *11 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 12 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.260296530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.260296530000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.825997550000000 Atomic positions (fractional): *1 F 0.65558528098249 0.84441471901751 0.11473051419571 18.998 > 1 2 F 0.15558528098249 0.34441471901751 0.38526948580429 18.998 > 2 3 F 0.84441471901751 0.65558528098249 0.38526948580429 18.998 > 3 4 F 0.34441471901751 0.84441471901751 0.38526948580429 18.998 > 4 5 F 0.34441471901751 0.15558528098249 0.11473051419571 18.998 > 5 6 F 0.84441471901751 0.34441471901751 0.11473051419571 18.998 > 6 7 F 0.15558528098249 0.65558528098249 0.11473051419571 18.998 > 7 8 F 0.65558528098249 0.15558528098249 0.38526948580429 18.998 > 8 9 F 0.15558528098249 0.34441471901751 0.61473051419571 18.998 > 1 10 F 0.65558528098249 0.84441471901751 0.88526948580429 18.998 > 2 11 F 0.34441471901751 0.15558528098249 0.88526948580429 18.998 > 3 12 F 0.84441471901751 0.34441471901751 0.88526948580429 18.998 > 4 13 F 0.84441471901751 0.65558528098249 0.61473051419571 18.998 > 5 14 F 0.34441471901751 0.84441471901751 0.61473051419571 18.998 > 6 15 F 0.65558528098249 0.15558528098249 0.61473051419571 18.998 > 7 16 F 0.15558528098249 0.65558528098249 0.88526948580429 18.998 > 8 *17 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 9 18 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 10 19 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 9 20 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 10 *21 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 11 22 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 12 23 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 11 24 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.520593059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.520593059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.825997550000000 Atomic positions (fractional): *1 F 0.32779264049125 0.42220735950875 0.11473051419571 18.998 > 1 2 F 0.82779264049125 0.42220735950875 0.11473051419571 18.998 > 1 3 F 0.32779264049125 0.92220735950875 0.11473051419571 18.998 > 1 4 F 0.82779264049125 0.92220735950875 0.11473051419571 18.998 > 1 5 F 0.07779264049125 0.17220735950875 0.38526948580429 18.998 > 2 6 F 0.57779264049125 0.17220735950875 0.38526948580429 18.998 > 2 7 F 0.07779264049125 0.67220735950875 0.38526948580429 18.998 > 2 8 F 0.57779264049125 0.67220735950875 0.38526948580429 18.998 > 2 9 F 0.42220735950875 0.32779264049125 0.38526948580429 18.998 > 3 10 F 0.92220735950875 0.32779264049125 0.38526948580429 18.998 > 3 11 F 0.42220735950875 0.82779264049125 0.38526948580429 18.998 > 3 12 F 0.92220735950875 0.82779264049125 0.38526948580429 18.998 > 3 13 F 0.17220735950875 0.42220735950875 0.38526948580429 18.998 > 4 14 F 0.67220735950875 0.42220735950875 0.38526948580429 18.998 > 4 15 F 0.17220735950875 0.92220735950875 0.38526948580429 18.998 > 4 16 F 0.67220735950875 0.92220735950875 0.38526948580429 18.998 > 4 17 F 0.17220735950875 0.07779264049125 0.11473051419571 18.998 > 5 18 F 0.67220735950875 0.07779264049125 0.11473051419571 18.998 > 5 19 F 0.17220735950875 0.57779264049125 0.11473051419571 18.998 > 5 20 F 0.67220735950875 0.57779264049125 0.11473051419571 18.998 > 5 21 F 0.42220735950875 0.17220735950875 0.11473051419571 18.998 > 6 22 F 0.92220735950875 0.17220735950875 0.11473051419571 18.998 > 6 23 F 0.42220735950875 0.67220735950875 0.11473051419571 18.998 > 6 24 F 0.92220735950875 0.67220735950875 0.11473051419571 18.998 > 6 25 F 0.07779264049125 0.32779264049125 0.11473051419571 18.998 > 7 26 F 0.57779264049125 0.32779264049125 0.11473051419571 18.998 > 7 27 F 0.07779264049125 0.82779264049125 0.11473051419571 18.998 > 7 28 F 0.57779264049125 0.82779264049125 0.11473051419571 18.998 > 7 29 F 0.32779264049125 0.07779264049125 0.38526948580429 18.998 > 8 30 F 0.82779264049125 0.07779264049125 0.38526948580429 18.998 > 8 31 F 0.32779264049125 0.57779264049125 0.38526948580429 18.998 > 8 32 F 0.82779264049125 0.57779264049125 0.38526948580429 18.998 > 8 33 F 0.07779264049125 0.17220735950875 0.61473051419571 18.998 > 1 34 F 0.57779264049125 0.17220735950875 0.61473051419571 18.998 > 1 35 F 0.07779264049125 0.67220735950875 0.61473051419571 18.998 > 1 36 F 0.57779264049125 0.67220735950875 0.61473051419571 18.998 > 1 37 F 0.32779264049125 0.42220735950875 0.88526948580429 18.998 > 2 38 F 0.82779264049125 0.42220735950875 0.88526948580429 18.998 > 2 39 F 0.32779264049125 0.92220735950875 0.88526948580429 18.998 > 2 40 F 0.82779264049125 0.92220735950875 0.88526948580429 18.998 > 2 41 F 0.17220735950875 0.07779264049125 0.88526948580429 18.998 > 3 42 F 0.67220735950875 0.07779264049125 0.88526948580429 18.998 > 3 43 F 0.17220735950875 0.57779264049125 0.88526948580429 18.998 > 3 44 F 0.67220735950875 0.57779264049125 0.88526948580429 18.998 > 3 45 F 0.42220735950875 0.17220735950875 0.88526948580429 18.998 > 4 46 F 0.92220735950875 0.17220735950875 0.88526948580429 18.998 > 4 47 F 0.42220735950875 0.67220735950875 0.88526948580429 18.998 > 4 48 F 0.92220735950875 0.67220735950875 0.88526948580429 18.998 > 4 49 F 0.42220735950875 0.32779264049125 0.61473051419571 18.998 > 5 50 F 0.92220735950875 0.32779264049125 0.61473051419571 18.998 > 5 51 F 0.42220735950875 0.82779264049125 0.61473051419571 18.998 > 5 52 F 0.92220735950875 0.82779264049125 0.61473051419571 18.998 > 5 53 F 0.17220735950875 0.42220735950875 0.61473051419571 18.998 > 6 54 F 0.67220735950875 0.42220735950875 0.61473051419571 18.998 > 6 55 F 0.17220735950875 0.92220735950875 0.61473051419571 18.998 > 6 56 F 0.67220735950875 0.92220735950875 0.61473051419571 18.998 > 6 57 F 0.32779264049125 0.07779264049125 0.61473051419571 18.998 > 7 58 F 0.82779264049125 0.07779264049125 0.61473051419571 18.998 > 7 59 F 0.32779264049125 0.57779264049125 0.61473051419571 18.998 > 7 60 F 0.82779264049125 0.57779264049125 0.61473051419571 18.998 > 7 61 F 0.07779264049125 0.32779264049125 0.88526948580429 18.998 > 8 62 F 0.57779264049125 0.32779264049125 0.88526948580429 18.998 > 8 63 F 0.07779264049125 0.82779264049125 0.88526948580429 18.998 > 8 64 F 0.57779264049125 0.82779264049125 0.88526948580429 18.998 > 8 *65 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 9 66 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 9 67 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 9 68 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 9 69 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 10 70 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 10 71 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 10 72 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 10 73 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 9 74 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 9 75 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 9 76 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 9 77 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 10 78 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 10 79 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 10 80 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 10 *81 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 11 82 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 11 83 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 11 84 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 11 85 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 12 86 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 12 87 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 12 88 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 12 89 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 11 90 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 11 91 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 11 92 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 11 93 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 12 94 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 12 95 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 12 96 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2431444 0.0000000 0.0000000 0.0000000 2.2431444 0.0000000 0.0000000 0.0000000 2.4108085 -------------------------- Born effective charges -------------------------- 1 F -0.7476567 0.2520869 -0.4104962 0.2520869 -0.7476567 0.4104962 -0.3879458 0.3879458 -0.9516710 2 F -0.7476567 0.2520869 0.4104962 0.2520869 -0.7476567 -0.4104962 0.3879458 -0.3879458 -0.9516710 3 F -0.7476567 0.2520869 -0.4104962 0.2520869 -0.7476567 0.4104962 -0.3879458 0.3879458 -0.9516710 4 F -0.7476567 -0.2520869 -0.4104962 -0.2520869 -0.7476567 -0.4104962 -0.3879458 -0.3879458 -0.9516710 5 F -0.7476567 0.2520869 0.4104962 0.2520869 -0.7476567 -0.4104962 0.3879458 -0.3879458 -0.9516710 6 F -0.7476567 -0.2520869 0.4104962 -0.2520869 -0.7476567 0.4104962 0.3879458 0.3879458 -0.9516710 7 F -0.7476567 -0.2520869 -0.4104962 -0.2520869 -0.7476567 -0.4104962 -0.3879458 -0.3879458 -0.9516710 8 F -0.7476567 -0.2520869 0.4104962 -0.2520869 -0.7476567 0.4104962 0.3879458 0.3879458 -0.9516710 9 Rb 1.2625023 0.0000000 0.0000000 0.0000000 1.2625023 0.0000000 0.0000000 0.0000000 1.4709056 10 Rb 1.2625023 0.0000000 0.0000000 0.0000000 1.2625023 0.0000000 0.0000000 0.0000000 1.4709056 11 Au 1.7281243 -0.8503837 0.0000000 -0.8503837 1.7281243 0.0000000 0.0000000 0.0000000 2.3357784 12 Au 1.7281243 0.8503837 0.0000000 0.8503837 1.7281243 0.0000000 0.0000000 0.0000000 2.3357784 ---------------------------------------------------------------------------- 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: 0.282 Solver_block: 160 / 160 - Time: 0.192 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.482 --------------------------------- 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 2026-01-07 19:31:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:31:41]------------------------- 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 -3.130148265000000 3.130148265000000 5.912998775000000 b 3.130148265000000 -3.130148265000000 5.912998775000000 c 3.130148265000000 3.130148265000000 -5.912998775000000 Atomic positions (fractional): 1 F 0.95914523321322 0.77031579517820 0.50000000000000 18.998 2 F 0.72968420482180 0.54085476678678 0.50000000000000 18.998 3 F 0.04085476678678 0.22968420482180 0.50000000000000 18.998 4 F 0.22968420482180 0.72968420482180 0.18882943803502 18.998 5 F 0.27031579517820 0.45914523321322 0.50000000000000 18.998 6 F 0.45914523321322 0.95914523321322 0.18882943803502 18.998 7 F 0.77031579517820 0.27031579517820 0.81117056196498 18.998 8 F 0.54085476678678 0.04085476678678 0.81117056196498 18.998 9 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 10 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 11 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 12 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.520593059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.520593059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.825997550000000 Atomic positions (fractional): 1 F 0.32779264049125 0.42220735950875 0.11473051419571 18.998 > 1 2 F 0.82779264049125 0.42220735950875 0.11473051419571 18.998 > 1 3 F 0.32779264049125 0.92220735950875 0.11473051419571 18.998 > 1 4 F 0.82779264049125 0.92220735950875 0.11473051419571 18.998 > 1 5 F 0.07779264049125 0.17220735950875 0.38526948580429 18.998 > 5 6 F 0.57779264049125 0.17220735950875 0.38526948580429 18.998 > 5 7 F 0.07779264049125 0.67220735950875 0.38526948580429 18.998 > 5 8 F 0.57779264049125 0.67220735950875 0.38526948580429 18.998 > 5 9 F 0.42220735950875 0.32779264049125 0.38526948580429 18.998 > 9 10 F 0.92220735950875 0.32779264049125 0.38526948580429 18.998 > 9 11 F 0.42220735950875 0.82779264049125 0.38526948580429 18.998 > 9 12 F 0.92220735950875 0.82779264049125 0.38526948580429 18.998 > 9 13 F 0.17220735950875 0.42220735950875 0.38526948580429 18.998 > 13 14 F 0.67220735950875 0.42220735950875 0.38526948580429 18.998 > 13 15 F 0.17220735950875 0.92220735950875 0.38526948580429 18.998 > 13 16 F 0.67220735950875 0.92220735950875 0.38526948580429 18.998 > 13 17 F 0.17220735950875 0.07779264049125 0.11473051419571 18.998 > 17 18 F 0.67220735950875 0.07779264049125 0.11473051419571 18.998 > 17 19 F 0.17220735950875 0.57779264049125 0.11473051419571 18.998 > 17 20 F 0.67220735950875 0.57779264049125 0.11473051419571 18.998 > 17 21 F 0.42220735950875 0.17220735950875 0.11473051419571 18.998 > 21 22 F 0.92220735950875 0.17220735950875 0.11473051419571 18.998 > 21 23 F 0.42220735950875 0.67220735950875 0.11473051419571 18.998 > 21 24 F 0.92220735950875 0.67220735950875 0.11473051419571 18.998 > 21 25 F 0.07779264049125 0.32779264049125 0.11473051419571 18.998 > 25 26 F 0.57779264049125 0.32779264049125 0.11473051419571 18.998 > 25 27 F 0.07779264049125 0.82779264049125 0.11473051419571 18.998 > 25 28 F 0.57779264049125 0.82779264049125 0.11473051419571 18.998 > 25 29 F 0.32779264049125 0.07779264049125 0.38526948580429 18.998 > 29 30 F 0.82779264049125 0.07779264049125 0.38526948580429 18.998 > 29 31 F 0.32779264049125 0.57779264049125 0.38526948580429 18.998 > 29 32 F 0.82779264049125 0.57779264049125 0.38526948580429 18.998 > 29 33 F 0.07779264049125 0.17220735950875 0.61473051419571 18.998 > 1 34 F 0.57779264049125 0.17220735950875 0.61473051419571 18.998 > 1 35 F 0.07779264049125 0.67220735950875 0.61473051419571 18.998 > 1 36 F 0.57779264049125 0.67220735950875 0.61473051419571 18.998 > 1 37 F 0.32779264049125 0.42220735950875 0.88526948580429 18.998 > 5 38 F 0.82779264049125 0.42220735950875 0.88526948580429 18.998 > 5 39 F 0.32779264049125 0.92220735950875 0.88526948580429 18.998 > 5 40 F 0.82779264049125 0.92220735950875 0.88526948580429 18.998 > 5 41 F 0.17220735950875 0.07779264049125 0.88526948580429 18.998 > 9 42 F 0.67220735950875 0.07779264049125 0.88526948580429 18.998 > 9 43 F 0.17220735950875 0.57779264049125 0.88526948580429 18.998 > 9 44 F 0.67220735950875 0.57779264049125 0.88526948580429 18.998 > 9 45 F 0.42220735950875 0.17220735950875 0.88526948580429 18.998 > 13 46 F 0.92220735950875 0.17220735950875 0.88526948580429 18.998 > 13 47 F 0.42220735950875 0.67220735950875 0.88526948580429 18.998 > 13 48 F 0.92220735950875 0.67220735950875 0.88526948580429 18.998 > 13 49 F 0.42220735950875 0.32779264049125 0.61473051419571 18.998 > 17 50 F 0.92220735950875 0.32779264049125 0.61473051419571 18.998 > 17 51 F 0.42220735950875 0.82779264049125 0.61473051419571 18.998 > 17 52 F 0.92220735950875 0.82779264049125 0.61473051419571 18.998 > 17 53 F 0.17220735950875 0.42220735950875 0.61473051419571 18.998 > 21 54 F 0.67220735950875 0.42220735950875 0.61473051419571 18.998 > 21 55 F 0.17220735950875 0.92220735950875 0.61473051419571 18.998 > 21 56 F 0.67220735950875 0.92220735950875 0.61473051419571 18.998 > 21 57 F 0.32779264049125 0.07779264049125 0.61473051419571 18.998 > 25 58 F 0.82779264049125 0.07779264049125 0.61473051419571 18.998 > 25 59 F 0.32779264049125 0.57779264049125 0.61473051419571 18.998 > 25 60 F 0.82779264049125 0.57779264049125 0.61473051419571 18.998 > 25 61 F 0.07779264049125 0.32779264049125 0.88526948580429 18.998 > 29 62 F 0.57779264049125 0.32779264049125 0.88526948580429 18.998 > 29 63 F 0.07779264049125 0.82779264049125 0.88526948580429 18.998 > 29 64 F 0.57779264049125 0.82779264049125 0.88526948580429 18.998 > 29 65 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 65 66 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 65 67 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 65 68 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 65 69 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 69 70 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 69 71 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 69 72 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 69 73 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 65 74 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 65 75 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 65 76 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 65 77 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 69 78 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 69 79 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 69 80 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 69 81 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 81 82 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 81 83 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 81 84 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 81 85 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 85 86 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 85 87 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 85 88 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 85 89 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 81 90 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 81 91 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 81 92 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 81 93 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 85 94 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 85 95 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 85 96 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2431444 0.0000000 0.0000000 0.0000000 2.2431444 0.0000000 0.0000000 0.0000000 2.4108085 -------------------------- Born effective charges -------------------------- 1 F -0.7476567 0.2520869 -0.4104962 0.2520869 -0.7476567 0.4104962 -0.3879458 0.3879458 -0.9516710 2 F -0.7476567 0.2520869 0.4104962 0.2520869 -0.7476567 -0.4104962 0.3879458 -0.3879458 -0.9516710 3 F -0.7476567 0.2520869 -0.4104962 0.2520869 -0.7476567 0.4104962 -0.3879458 0.3879458 -0.9516710 4 F -0.7476567 -0.2520869 -0.4104962 -0.2520869 -0.7476567 -0.4104962 -0.3879458 -0.3879458 -0.9516710 5 F -0.7476567 0.2520869 0.4104962 0.2520869 -0.7476567 -0.4104962 0.3879458 -0.3879458 -0.9516710 6 F -0.7476567 -0.2520869 0.4104962 -0.2520869 -0.7476567 0.4104962 0.3879458 0.3879458 -0.9516710 7 F -0.7476567 -0.2520869 -0.4104962 -0.2520869 -0.7476567 -0.4104962 -0.3879458 -0.3879458 -0.9516710 8 F -0.7476567 -0.2520869 0.4104962 -0.2520869 -0.7476567 0.4104962 0.3879458 0.3879458 -0.9516710 9 Rb 1.2625023 0.0000000 0.0000000 0.0000000 1.2625023 0.0000000 0.0000000 0.0000000 1.4709056 10 Rb 1.2625023 0.0000000 0.0000000 0.0000000 1.2625023 0.0000000 0.0000000 0.0000000 1.4709056 11 Au 1.7281243 -0.8503837 0.0000000 -0.8503837 1.7281243 0.0000000 0.0000000 0.0000000 2.3357784 12 Au 1.7281243 0.8503837 0.0000000 0.8503837 1.7281243 0.0000000 0.0000000 0.0000000 2.3357784 ---------------------------------------------------------------------------- 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 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:31:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:31:46]------------------------- 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 -3.130148265000000 3.130148265000000 5.912998775000000 b 3.130148265000000 -3.130148265000000 5.912998775000000 c 3.130148265000000 3.130148265000000 -5.912998775000000 Atomic positions (fractional): 1 F 0.95914523321322 0.77031579517820 0.50000000000000 18.998 2 F 0.72968420482180 0.54085476678678 0.50000000000000 18.998 3 F 0.04085476678678 0.22968420482180 0.50000000000000 18.998 4 F 0.22968420482180 0.72968420482180 0.18882943803502 18.998 5 F 0.27031579517820 0.45914523321322 0.50000000000000 18.998 6 F 0.45914523321322 0.95914523321322 0.18882943803502 18.998 7 F 0.77031579517820 0.27031579517820 0.81117056196498 18.998 8 F 0.54085476678678 0.04085476678678 0.81117056196498 18.998 9 Rb 0.25000000000000 0.25000000000000 0.00000000000000 85.468 10 Rb 0.75000000000000 0.75000000000000 0.00000000000000 85.468 11 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 12 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.520593059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.520593059999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.825997550000000 Atomic positions (fractional): 1 F 0.32779264049125 0.42220735950875 0.11473051419571 18.998 > 1 2 F 0.82779264049125 0.42220735950875 0.11473051419571 18.998 > 1 3 F 0.32779264049125 0.92220735950875 0.11473051419571 18.998 > 1 4 F 0.82779264049125 0.92220735950875 0.11473051419571 18.998 > 1 5 F 0.07779264049125 0.17220735950875 0.38526948580429 18.998 > 5 6 F 0.57779264049125 0.17220735950875 0.38526948580429 18.998 > 5 7 F 0.07779264049125 0.67220735950875 0.38526948580429 18.998 > 5 8 F 0.57779264049125 0.67220735950875 0.38526948580429 18.998 > 5 9 F 0.42220735950875 0.32779264049125 0.38526948580429 18.998 > 9 10 F 0.92220735950875 0.32779264049125 0.38526948580429 18.998 > 9 11 F 0.42220735950875 0.82779264049125 0.38526948580429 18.998 > 9 12 F 0.92220735950875 0.82779264049125 0.38526948580429 18.998 > 9 13 F 0.17220735950875 0.42220735950875 0.38526948580429 18.998 > 13 14 F 0.67220735950875 0.42220735950875 0.38526948580429 18.998 > 13 15 F 0.17220735950875 0.92220735950875 0.38526948580429 18.998 > 13 16 F 0.67220735950875 0.92220735950875 0.38526948580429 18.998 > 13 17 F 0.17220735950875 0.07779264049125 0.11473051419571 18.998 > 17 18 F 0.67220735950875 0.07779264049125 0.11473051419571 18.998 > 17 19 F 0.17220735950875 0.57779264049125 0.11473051419571 18.998 > 17 20 F 0.67220735950875 0.57779264049125 0.11473051419571 18.998 > 17 21 F 0.42220735950875 0.17220735950875 0.11473051419571 18.998 > 21 22 F 0.92220735950875 0.17220735950875 0.11473051419571 18.998 > 21 23 F 0.42220735950875 0.67220735950875 0.11473051419571 18.998 > 21 24 F 0.92220735950875 0.67220735950875 0.11473051419571 18.998 > 21 25 F 0.07779264049125 0.32779264049125 0.11473051419571 18.998 > 25 26 F 0.57779264049125 0.32779264049125 0.11473051419571 18.998 > 25 27 F 0.07779264049125 0.82779264049125 0.11473051419571 18.998 > 25 28 F 0.57779264049125 0.82779264049125 0.11473051419571 18.998 > 25 29 F 0.32779264049125 0.07779264049125 0.38526948580429 18.998 > 29 30 F 0.82779264049125 0.07779264049125 0.38526948580429 18.998 > 29 31 F 0.32779264049125 0.57779264049125 0.38526948580429 18.998 > 29 32 F 0.82779264049125 0.57779264049125 0.38526948580429 18.998 > 29 33 F 0.07779264049125 0.17220735950875 0.61473051419571 18.998 > 1 34 F 0.57779264049125 0.17220735950875 0.61473051419571 18.998 > 1 35 F 0.07779264049125 0.67220735950875 0.61473051419571 18.998 > 1 36 F 0.57779264049125 0.67220735950875 0.61473051419571 18.998 > 1 37 F 0.32779264049125 0.42220735950875 0.88526948580429 18.998 > 5 38 F 0.82779264049125 0.42220735950875 0.88526948580429 18.998 > 5 39 F 0.32779264049125 0.92220735950875 0.88526948580429 18.998 > 5 40 F 0.82779264049125 0.92220735950875 0.88526948580429 18.998 > 5 41 F 0.17220735950875 0.07779264049125 0.88526948580429 18.998 > 9 42 F 0.67220735950875 0.07779264049125 0.88526948580429 18.998 > 9 43 F 0.17220735950875 0.57779264049125 0.88526948580429 18.998 > 9 44 F 0.67220735950875 0.57779264049125 0.88526948580429 18.998 > 9 45 F 0.42220735950875 0.17220735950875 0.88526948580429 18.998 > 13 46 F 0.92220735950875 0.17220735950875 0.88526948580429 18.998 > 13 47 F 0.42220735950875 0.67220735950875 0.88526948580429 18.998 > 13 48 F 0.92220735950875 0.67220735950875 0.88526948580429 18.998 > 13 49 F 0.42220735950875 0.32779264049125 0.61473051419571 18.998 > 17 50 F 0.92220735950875 0.32779264049125 0.61473051419571 18.998 > 17 51 F 0.42220735950875 0.82779264049125 0.61473051419571 18.998 > 17 52 F 0.92220735950875 0.82779264049125 0.61473051419571 18.998 > 17 53 F 0.17220735950875 0.42220735950875 0.61473051419571 18.998 > 21 54 F 0.67220735950875 0.42220735950875 0.61473051419571 18.998 > 21 55 F 0.17220735950875 0.92220735950875 0.61473051419571 18.998 > 21 56 F 0.67220735950875 0.92220735950875 0.61473051419571 18.998 > 21 57 F 0.32779264049125 0.07779264049125 0.61473051419571 18.998 > 25 58 F 0.82779264049125 0.07779264049125 0.61473051419571 18.998 > 25 59 F 0.32779264049125 0.57779264049125 0.61473051419571 18.998 > 25 60 F 0.82779264049125 0.57779264049125 0.61473051419571 18.998 > 25 61 F 0.07779264049125 0.32779264049125 0.88526948580429 18.998 > 29 62 F 0.57779264049125 0.32779264049125 0.88526948580429 18.998 > 29 63 F 0.07779264049125 0.82779264049125 0.88526948580429 18.998 > 29 64 F 0.57779264049125 0.82779264049125 0.88526948580429 18.998 > 29 65 Rb 0.00000000000000 0.00000000000000 0.25000000000000 85.468 > 65 66 Rb 0.50000000000000 0.00000000000000 0.25000000000000 85.468 > 65 67 Rb 0.00000000000000 0.50000000000000 0.25000000000000 85.468 > 65 68 Rb 0.50000000000000 0.50000000000000 0.25000000000000 85.468 > 65 69 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 69 70 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 69 71 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 69 72 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 69 73 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 65 74 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 65 75 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 65 76 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 65 77 Rb 0.00000000000000 0.00000000000000 0.75000000000000 85.468 > 69 78 Rb 0.50000000000000 0.00000000000000 0.75000000000000 85.468 > 69 79 Rb 0.00000000000000 0.50000000000000 0.75000000000000 85.468 > 69 80 Rb 0.50000000000000 0.50000000000000 0.75000000000000 85.468 > 69 81 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 81 82 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 81 83 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 81 84 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 81 85 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 85 86 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 85 87 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 85 88 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 85 89 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 81 90 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 81 91 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 81 92 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 81 93 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 85 94 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 85 95 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 85 96 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2431444 0.0000000 0.0000000 0.0000000 2.2431444 0.0000000 0.0000000 0.0000000 2.4108085 -------------------------- Born effective charges -------------------------- 1 F -0.7476567 0.2520869 -0.4104962 0.2520869 -0.7476567 0.4104962 -0.3879458 0.3879458 -0.9516710 2 F -0.7476567 0.2520869 0.4104962 0.2520869 -0.7476567 -0.4104962 0.3879458 -0.3879458 -0.9516710 3 F -0.7476567 0.2520869 -0.4104962 0.2520869 -0.7476567 0.4104962 -0.3879458 0.3879458 -0.9516710 4 F -0.7476567 -0.2520869 -0.4104962 -0.2520869 -0.7476567 -0.4104962 -0.3879458 -0.3879458 -0.9516710 5 F -0.7476567 0.2520869 0.4104962 0.2520869 -0.7476567 -0.4104962 0.3879458 -0.3879458 -0.9516710 6 F -0.7476567 -0.2520869 0.4104962 -0.2520869 -0.7476567 0.4104962 0.3879458 0.3879458 -0.9516710 7 F -0.7476567 -0.2520869 -0.4104962 -0.2520869 -0.7476567 -0.4104962 -0.3879458 -0.3879458 -0.9516710 8 F -0.7476567 -0.2520869 0.4104962 -0.2520869 -0.7476567 0.4104962 0.3879458 0.3879458 -0.9516710 9 Rb 1.2625023 0.0000000 0.0000000 0.0000000 1.2625023 0.0000000 0.0000000 0.0000000 1.4709056 10 Rb 1.2625023 0.0000000 0.0000000 0.0000000 1.2625023 0.0000000 0.0000000 0.0000000 1.4709056 11 Au 1.7281243 -0.8503837 0.0000000 -0.8503837 1.7281243 0.0000000 0.0000000 0.0000000 2.3357784 12 Au 1.7281243 0.8503837 0.0000000 0.8503837 1.7281243 0.0000000 0.0000000 0.0000000 2.3357784 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 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: 0.68, Number of G-points: 287, 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 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 0.838 ( 0.000 0.000 0.000) 0.000 0.838 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.410 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.660 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 3.698 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 5.768 ( 0.000 0.000 0.000) 0.000 6.018 ( 0.000 0.000 0.000) 0.000 6.233 ( 0.000 0.000 0.000) 0.000 6.812 ( 0.000 0.000 0.000) 0.000 6.816 ( 0.000 0.000 0.000) 0.000 7.109 ( 0.000 0.000 0.000) 0.000 7.109 ( 0.000 0.000 0.000) 0.000 7.109 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 7.313 ( 0.000 0.000 0.000) 0.000 16.529 ( 0.000 0.000 0.000) 0.000 16.529 ( 0.000 0.000 0.000) 0.000 17.245 ( 0.000 0.000 0.000) 0.000 17.300 ( 0.000 0.000 0.000) 0.000 17.542 ( 0.000 0.000 0.000) 0.000 17.652 ( 0.000 0.000 0.000) 0.000 17.652 ( 0.000 0.000 0.000) 0.000 17.713 ( 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 11.597 -0.000 -0.063) 11.597 0.582 ( 9.927 -0.000 7.125) 12.220 0.880 ( 1.729 -0.000 2.083) 2.707 0.960 ( 3.274 0.000 -1.331) 3.534 1.039 ( 12.367 -0.000 12.625) 17.673 1.264 ( -3.977 -0.000 0.702) 4.038 1.408 ( -2.516 -0.000 0.915) 2.677 1.502 ( 2.435 0.000 -2.879) 3.771 2.061 ( 6.714 -0.000 2.520) 7.172 2.380 ( -9.251 0.000 -12.394) 15.466 2.582 ( 4.176 0.000 -11.097) 11.857 2.712 ( -7.280 -0.000 7.845) 10.703 2.780 ( -3.387 0.000 -0.999) 3.531 2.880 ( -10.242 -0.000 3.467) 10.813 3.627 ( 9.056 0.000 -6.105) 10.921 3.782 ( 0.877 -0.000 5.315) 5.387 3.970 ( 4.172 -0.000 5.947) 7.264 4.241 ( -5.385 -0.000 3.895) 6.646 5.769 ( -1.343 -0.000 3.308) 3.570 5.957 ( -1.174 0.000 -3.140) 3.352 6.302 ( 2.977 -0.000 0.725) 3.064 6.711 ( -3.686 0.000 -2.333) 4.362 6.870 ( 0.818 -0.000 2.766) 2.884 7.074 ( -0.774 0.000 -1.746) 1.910 7.146 ( 1.326 -0.000 0.902) 1.604 7.238 ( 0.698 -0.000 0.044) 0.699 7.323 ( 0.716 0.000 -0.203) 0.744 7.471 ( 0.781 0.000 -6.447) 6.494 16.525 ( 0.264 0.000 -0.124) 0.291 16.552 ( -0.151 -0.000 1.637) 1.644 17.223 ( -0.020 0.000 -1.146) 1.146 17.264 ( -1.313 0.000 -0.011) 1.313 17.623 ( 4.032 0.000 -1.468) 4.291 17.732 ( -0.270 -0.000 2.766) 2.779 17.740 ( 3.388 -0.000 2.096) 3.984 18.354 ( -9.445 -0.000 4.581) 10.497 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -3.607 0.000 0.004) 3.607 0.853 ( 3.607 -0.000 -0.004) 3.607 1.014 ( -4.847 0.000 -1.038) 4.957 1.014 ( 4.847 -0.000 1.038) 4.957 1.136 ( -4.520 0.000 -3.212) 5.545 1.136 ( 4.520 -0.000 3.212) 5.545 1.547 ( -4.506 0.000 -5.455) 7.075 1.547 ( 4.506 -0.000 5.455) 7.075 2.284 ( -6.989 0.000 -8.091) 10.691 2.284 ( 6.989 -0.000 8.091) 10.691 2.473 ( -8.868 0.000 0.892) 8.913 2.473 ( 8.868 -0.000 -0.892) 8.913 2.649 ( 4.565 0.000 -6.315) 7.793 2.649 ( -4.565 -0.000 6.315) 7.793 3.826 ( 4.269 0.000 -2.453) 4.924 3.826 ( -4.269 -0.000 2.453) 4.924 4.136 ( 4.364 0.000 -4.708) 6.419 4.136 ( -4.364 -0.000 4.708) 6.419 5.831 ( -0.222 0.000 -4.824) 4.829 5.831 ( 0.222 -0.000 4.824) 4.829 6.486 ( -4.505 0.000 -1.985) 4.923 6.486 ( 4.505 -0.000 1.985) 4.923 6.980 ( -1.312 0.000 -2.931) 3.211 6.980 ( 1.312 -0.000 2.931) 3.211 7.228 ( -1.119 0.000 -0.928) 1.454 7.228 ( 1.119 -0.000 0.928) 1.454 7.368 ( -0.870 0.000 -1.925) 2.112 7.368 ( 0.870 -0.000 1.925) 2.112 16.552 ( 1.086 0.000 -0.653) 1.267 16.552 ( -1.086 -0.000 0.653) 1.267 17.222 ( 0.926 0.000 -0.583) 1.094 17.222 ( -0.926 -0.000 0.583) 1.094 17.730 ( 3.333 0.000 -3.369) 4.739 17.730 ( -3.333 -0.000 3.369) 4.739 18.014 ( -7.526 0.000 -2.280) 7.864 18.014 ( 7.526 -0.000 2.280) 7.864 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.273 ( 6.706 6.706 0.000) 9.483 0.383 ( 9.183 9.183 0.000) 12.986 0.638 ( 14.623 14.623 0.000) 20.681 0.879 ( 1.969 1.969 0.000) 2.784 0.893 ( 2.279 2.279 0.000) 3.223 1.305 ( -4.178 -4.178 0.000) 5.908 1.435 ( -1.859 -1.859 0.000) 2.629 1.547 ( -1.205 -1.205 0.000) 1.703 1.937 ( 2.431 2.431 0.000) 3.438 2.511 ( -4.966 -4.966 0.000) 7.023 2.692 ( -4.593 -4.593 0.000) 6.496 2.757 ( -2.824 -2.824 0.000) 3.993 2.868 ( -0.174 -0.174 0.000) 0.245 3.041 ( 0.518 0.518 0.000) 0.732 3.557 ( 6.425 6.425 0.000) 9.086 3.722 ( 1.303 1.303 0.000) 1.842 3.731 ( 1.438 1.438 0.000) 2.034 4.260 ( -2.830 -2.830 0.000) 4.003 5.758 ( -0.322 -0.322 0.000) 0.455 6.008 ( -0.348 -0.348 0.000) 0.493 6.264 ( 1.435 1.435 0.000) 2.029 6.775 ( -1.981 -1.981 0.000) 2.802 6.824 ( 0.553 0.553 0.000) 0.782 7.101 ( -0.404 -0.404 0.000) 0.572 7.107 ( -0.091 -0.091 0.000) 0.129 7.241 ( 0.681 0.681 0.000) 0.963 7.323 ( 0.480 0.480 0.000) 0.679 7.583 ( -1.274 -1.274 0.000) 1.802 16.509 ( -0.808 -0.808 0.000) 1.143 16.544 ( 0.752 0.752 0.000) 1.063 17.244 ( -0.040 -0.040 0.000) 0.057 17.308 ( 0.316 0.316 0.000) 0.447 17.585 ( 1.823 1.823 0.000) 2.579 17.655 ( 0.133 0.133 0.000) 0.188 17.702 ( -0.443 -0.443 0.000) 0.626 18.338 ( -1.785 -1.785 0.000) 2.525 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 7.773 0.450 0.828) 7.829 0.790 ( 8.698 1.834 3.526) 9.563 0.923 ( 1.940 0.887 -0.722) 2.252 1.016 ( 2.779 0.376 -1.678) 3.268 1.161 ( -3.450 -1.540 -0.160) 3.781 1.221 ( 2.317 0.168 1.588) 2.814 1.355 ( -0.141 -2.026 4.231) 4.693 1.606 ( 5.449 2.234 2.189) 6.283 2.042 ( -0.567 -10.189 1.615) 10.332 2.219 ( -3.038 -2.188 -4.877) 6.149 2.510 ( -3.125 -0.582 2.040) 3.777 2.607 ( -5.924 -5.213 -1.173) 7.978 2.804 ( 1.179 9.507 -6.055) 11.333 2.820 ( -4.983 6.883 0.697) 8.526 3.797 ( 6.222 0.892 -4.108) 7.509 3.829 ( 1.392 1.715 2.424) 3.280 4.030 ( 3.583 -3.395 3.886) 6.282 4.113 ( -3.868 -0.649 3.228) 5.080 5.764 ( -0.491 1.508 3.008) 3.401 5.946 ( -0.443 0.706 -3.797) 3.887 6.374 ( 3.416 0.366 0.937) 3.562 6.610 ( -4.566 -1.419 -1.875) 5.136 6.892 ( 1.160 0.123 2.604) 2.853 7.052 ( -1.041 -0.279 -1.734) 2.042 7.154 ( 1.563 -1.605 1.151) 2.519 7.248 ( -0.443 -0.056 -0.135) 0.467 7.343 ( 0.530 0.695 0.235) 0.905 7.455 ( -1.715 -0.293 -3.277) 3.710 16.520 ( -0.086 -0.834 1.819) 2.003 16.562 ( 0.415 1.203 -0.375) 1.327 17.230 ( 0.528 0.340 -1.092) 1.260 17.254 ( -1.722 1.415 0.082) 2.230 17.687 ( 0.610 -1.134 1.613) 2.064 17.723 ( 1.115 0.171 0.085) 1.131 17.803 ( 5.610 -1.988 2.792) 6.574 18.180 ( -6.250 -1.557 -1.336) 6.578 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( -6.463 2.282 -2.979) 7.473 0.880 ( 1.041 -1.444 -0.100) 1.783 0.912 ( -5.903 0.117 -4.636) 7.507 1.040 ( -3.703 1.966 -2.997) 5.154 1.160 ( 5.247 -0.321 0.165) 5.259 1.223 ( 3.283 1.053 0.261) 3.457 1.442 ( -3.657 -2.005 -3.910) 5.717 1.628 ( 2.505 1.286 2.165) 3.552 2.066 ( -4.129 -6.608 -1.029) 7.860 2.202 ( -2.798 -6.289 -2.580) 7.351 2.420 ( -0.704 2.148 8.377) 8.677 2.532 ( 3.474 -4.451 5.162) 7.650 2.754 ( 3.989 5.366 0.081) 6.687 2.850 ( 3.756 7.414 -2.375) 8.644 3.716 ( -7.422 1.218 2.922) 8.070 3.901 ( 1.628 1.672 -3.638) 4.322 4.061 ( -1.392 -1.415 0.527) 2.054 4.216 ( 5.505 -2.430 -5.447) 8.116 5.834 ( 0.033 0.233 -0.360) 0.430 5.875 ( 1.813 1.712 -0.552) 2.553 6.398 ( -3.874 0.137 -1.225) 4.065 6.561 ( 3.899 -1.128 2.513) 4.773 6.954 ( -1.153 0.088 -2.895) 3.117 7.001 ( 1.037 -0.258 2.911) 3.101 7.182 ( -1.699 -1.419 -1.315) 2.575 7.240 ( 0.929 -0.571 0.729) 1.312 7.351 ( -1.307 0.594 -0.508) 1.523 7.382 ( -0.235 0.629 3.096) 3.168 16.535 ( -0.710 0.353 0.853) 1.165 16.566 ( 0.364 -0.336 -0.909) 1.035 17.209 ( -0.821 0.284 0.764) 1.157 17.256 ( 1.284 1.068 -0.087) 1.672 17.659 ( -3.181 0.223 2.412) 3.998 17.774 ( 1.502 -0.360 -2.463) 2.908 17.874 ( -5.166 -1.109 -3.574) 6.379 18.163 ( 9.881 -3.265 -0.079) 10.407 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( -6.769 6.769 -4.989) 10.794 0.404 ( -5.312 5.312 -10.173) 12.647 0.867 ( -9.850 9.850 -15.302) 20.693 0.883 ( -0.911 0.911 -0.635) 1.437 0.920 ( -2.120 2.120 -3.241) 4.415 1.307 ( 3.144 -3.144 0.086) 4.447 1.436 ( 1.623 -1.623 -0.127) 2.299 1.471 ( -1.676 1.676 3.964) 4.619 1.974 ( -2.288 2.288 -3.290) 4.615 2.365 ( 4.651 -4.651 10.816) 12.659 2.669 ( -5.173 5.173 16.795) 18.319 2.742 ( 4.516 -4.516 -1.983) 6.688 2.865 ( -0.670 0.670 -3.715) 3.834 3.028 ( 11.075 -11.075 -4.208) 16.218 3.504 ( -5.041 5.041 3.342) 7.873 3.801 ( -1.450 1.450 -5.646) 6.006 3.890 ( -0.860 0.860 -8.446) 8.533 4.297 ( 2.733 -2.733 -3.414) 5.157 5.791 ( 0.425 -0.425 -3.006) 3.066 5.976 ( 0.728 -0.728 2.159) 2.392 6.270 ( -1.451 1.451 -0.557) 2.126 6.748 ( 1.962 -1.962 2.435) 3.692 6.863 ( -0.072 0.072 -2.988) 2.990 7.082 ( 0.411 -0.411 1.743) 1.837 7.115 ( -0.013 0.013 -0.705) 0.706 7.237 ( -1.160 1.160 0.272) 1.662 7.318 ( -0.591 0.591 0.485) 0.966 7.444 ( -2.775 2.775 8.368) 9.242 16.535 ( 0.295 -0.295 -1.244) 1.312 16.537 ( -0.609 0.609 0.614) 1.057 17.223 ( 0.352 -0.352 0.999) 1.116 17.297 ( -0.229 0.229 0.550) 0.638 17.582 ( -1.855 1.855 0.512) 2.673 17.675 ( -0.488 0.488 -1.785) 1.913 17.736 ( -1.184 1.184 -1.724) 2.404 18.485 ( 9.269 -9.269 -8.979) 15.889 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 6.918 6.918 0.000) 9.784 0.676 ( 4.089 4.089 0.000) 5.782 0.980 ( 2.884 2.884 0.000) 4.078 0.998 ( 3.421 3.421 0.000) 4.839 1.086 ( 6.437 6.437 0.000) 9.103 1.131 ( -4.222 -4.222 0.000) 5.971 1.329 ( -3.006 -3.006 0.000) 4.251 1.544 ( 2.378 2.378 0.000) 3.363 1.885 ( -5.385 -5.385 0.000) 7.616 2.444 ( -7.377 -7.377 0.000) 10.432 2.463 ( 2.992 2.992 0.000) 4.231 2.568 ( -5.650 -5.650 0.000) 7.991 2.931 ( 2.638 2.638 0.000) 3.731 3.073 ( 1.045 1.045 0.000) 1.478 3.793 ( 4.175 4.175 0.000) 5.904 3.795 ( 1.593 1.593 0.000) 2.253 3.807 ( 2.866 2.866 0.000) 4.054 4.124 ( -3.109 -3.109 0.000) 4.396 5.761 ( 0.608 0.608 0.000) 0.860 6.003 ( 0.178 0.178 0.000) 0.252 6.334 ( 1.881 1.881 0.000) 2.660 6.665 ( -3.334 -3.334 0.000) 4.714 6.850 ( 0.685 0.685 0.000) 0.969 7.079 ( -0.672 -0.672 0.000) 0.951 7.101 ( -0.221 -0.221 0.000) 0.312 7.254 ( -0.195 -0.195 0.000) 0.276 7.347 ( 0.650 0.650 0.000) 0.919 7.517 ( -1.909 -1.909 0.000) 2.699 16.483 ( -0.364 -0.364 0.000) 0.514 16.585 ( 1.218 1.218 0.000) 1.722 17.245 ( 0.159 0.159 0.000) 0.225 17.312 ( -0.226 -0.226 0.000) 0.319 17.636 ( 0.058 0.058 0.000) 0.082 17.659 ( 0.009 0.009 0.000) 0.013 17.709 ( 1.256 1.256 0.000) 1.777 18.242 ( -2.817 -2.817 0.000) 3.983 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -0.259 -3.324 2.238) 4.015 0.902 ( 1.434 -1.297 -1.491) 2.442 1.005 ( 0.957 1.650 1.677) 2.540 1.064 ( 1.921 1.300 1.588) 2.811 1.151 ( 1.656 -0.213 -2.524) 3.026 1.260 ( 3.062 3.956 -2.703) 5.687 1.356 ( 4.979 -2.199 6.992) 8.861 1.632 ( -5.135 -1.919 -3.053) 6.275 1.868 ( 2.734 -10.522 3.051) 11.291 2.028 ( -3.254 -4.455 -0.245) 5.522 2.394 ( -3.264 -3.238 0.760) 4.660 2.597 ( 2.043 2.995 -4.894) 6.091 2.882 ( -5.138 8.960 2.181) 10.556 2.997 ( 1.096 6.809 -2.636) 7.383 3.802 ( -4.283 -0.155 1.889) 4.684 3.937 ( -0.574 -0.748 2.600) 2.766 3.966 ( 5.192 -0.233 -0.098) 5.198 4.144 ( 4.622 -1.811 -2.605) 5.606 5.798 ( -0.249 1.967 2.740) 3.382 5.972 ( 0.645 1.476 -3.887) 4.208 6.436 ( 2.262 -0.468 1.113) 2.564 6.497 ( -3.338 -1.000 -1.160) 3.673 6.914 ( 0.917 -0.099 2.582) 2.741 7.027 ( -0.922 -0.147 -1.722) 1.959 7.152 ( 1.709 -1.861 1.440) 2.908 7.212 ( -1.465 -1.095 -0.755) 1.979 7.366 ( 0.151 0.788 0.464) 0.927 7.411 ( -1.820 -0.154 -1.271) 2.226 16.507 ( -0.022 -0.244 1.820) 1.836 16.596 ( 0.233 1.137 -1.486) 1.885 17.241 ( -1.792 1.076 0.239) 2.104 17.255 ( 0.626 0.565 -0.374) 0.922 17.649 ( -1.442 -0.369 2.563) 2.964 17.743 ( 1.817 -1.439 0.527) 2.377 17.884 ( 7.652 -4.068 1.027) 8.727 18.045 ( -4.724 -0.741 -3.772) 6.090 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.725 ( -4.418 4.418 -4.192) 7.524 0.795 ( -2.297 2.297 -0.420) 3.276 0.909 ( -1.534 1.534 -7.216) 7.534 1.018 ( -0.552 0.552 -0.969) 1.244 1.212 ( 0.024 -0.024 -1.423) 1.424 1.268 ( -0.249 0.249 -3.020) 3.041 1.376 ( 1.796 -1.796 -1.968) 3.213 1.678 ( -2.844 2.844 -4.194) 5.811 1.947 ( 4.734 -4.734 6.582) 9.388 2.096 ( 2.008 -2.008 -2.134) 3.553 2.443 ( -2.544 2.544 8.798) 9.505 2.513 ( 4.162 -4.162 5.000) 7.723 2.863 ( 0.902 -0.902 -1.077) 1.669 2.977 ( -2.358 2.358 -0.533) 3.378 3.638 ( -5.060 5.060 3.055) 7.781 3.936 ( -0.723 0.723 -1.604) 1.902 4.035 ( 0.696 -0.696 -4.789) 4.889 4.246 ( 4.520 -4.520 -5.003) 8.118 5.838 ( -0.137 0.137 0.221) 0.294 5.921 ( 0.190 -0.190 -1.440) 1.465 6.357 ( -1.918 1.918 -0.819) 2.833 6.589 ( 2.625 -2.625 2.680) 4.578 6.943 ( -0.579 0.579 -2.870) 2.984 7.009 ( 0.637 -0.637 2.887) 3.024 7.142 ( -0.193 0.193 -1.373) 1.400 7.244 ( 0.861 -0.861 0.790) 1.452 7.344 ( -1.013 1.013 0.104) 1.436 7.385 ( -0.946 0.946 3.325) 3.584 16.536 ( -0.446 0.446 1.748) 1.859 16.560 ( 0.023 -0.023 -1.751) 1.751 17.202 ( -0.546 0.546 0.879) 1.169 17.287 ( 0.181 -0.181 0.548) 0.605 17.632 ( -1.649 1.649 1.944) 3.035 17.789 ( -1.823 1.823 -4.734) 5.390 17.792 ( 0.661 -0.661 -1.681) 1.923 18.237 ( 8.222 -8.222 -1.226) 11.692 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( -2.261 -2.261 0.000) 3.197 0.810 ( 5.035 5.035 0.000) 7.120 1.010 ( -0.256 -0.256 0.000) 0.361 1.084 ( -1.261 -1.261 0.000) 1.783 1.094 ( 2.594 2.594 0.000) 3.668 1.171 ( -0.173 -0.173 0.000) 0.245 1.316 ( 3.685 3.685 0.000) 5.212 1.608 ( -7.585 -7.585 0.000) 10.726 1.717 ( 4.313 4.313 0.000) 6.099 2.153 ( -6.350 -6.350 0.000) 8.980 2.351 ( -4.750 -4.750 0.000) 6.718 2.634 ( 4.318 4.318 0.000) 6.107 3.040 ( 2.397 2.397 0.000) 3.389 3.119 ( 1.120 1.120 0.000) 1.585 3.795 ( -3.020 -3.020 0.000) 4.271 3.849 ( 1.050 1.050 0.000) 1.485 3.930 ( 2.847 2.847 0.000) 4.026 4.114 ( 1.921 1.921 0.000) 2.716 5.799 ( 0.968 0.968 0.000) 1.369 6.026 ( 0.893 0.893 0.000) 1.263 6.397 ( 1.053 1.053 0.000) 1.489 6.536 ( -2.682 -2.682 0.000) 3.792 6.873 ( 0.414 0.414 0.000) 0.586 7.053 ( -0.540 -0.540 0.000) 0.764 7.091 ( -0.245 -0.245 0.000) 0.347 7.225 ( -1.075 -1.075 0.000) 1.520 7.370 ( 0.470 0.470 0.000) 0.665 7.446 ( -1.418 -1.418 0.000) 2.006 16.481 ( 0.182 0.182 0.000) 0.257 16.632 ( 0.974 0.974 0.000) 1.377 17.256 ( 0.344 0.344 0.000) 0.486 17.291 ( -0.695 -0.695 0.000) 0.983 17.621 ( -0.425 -0.425 0.000) 0.601 17.656 ( -0.120 -0.120 0.000) 0.170 17.763 ( 1.012 1.012 0.000) 1.431 18.135 ( -2.218 -2.218 0.000) 3.136 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 1.570 -1.570 3.083) 3.799 0.884 ( 1.084 -1.084 -3.318) 3.655 1.008 ( -1.607 1.607 3.519) 4.189 1.105 ( -1.026 1.026 -0.374) 1.498 1.208 ( 1.296 -1.296 -1.196) 2.188 1.391 ( 1.715 -1.715 3.172) 3.993 1.397 ( 0.452 -0.452 -3.024) 3.090 1.521 ( 3.135 -3.135 7.786) 8.960 1.714 ( 0.770 -0.770 -6.320) 6.413 1.969 ( 4.406 -4.406 -1.703) 6.460 2.335 ( 0.077 -0.077 4.732) 4.733 2.652 ( -1.797 1.797 -7.352) 7.779 2.931 ( -6.123 6.123 2.845) 9.115 3.084 ( -2.153 2.153 -0.786) 3.144 3.733 ( -2.780 2.780 3.953) 5.575 3.918 ( 0.748 -0.748 2.495) 2.710 4.040 ( 2.252 -2.252 -1.856) 3.686 4.171 ( 3.338 -3.338 -4.427) 6.472 5.816 ( -1.154 1.154 2.486) 2.973 6.001 ( -0.252 0.252 -3.648) 3.665 6.427 ( -0.575 0.575 0.361) 0.890 6.476 ( 0.854 -0.854 0.066) 1.209 6.923 ( 0.488 -0.488 2.586) 2.677 7.015 ( -0.389 0.389 -1.710) 1.796 7.150 ( 1.866 -1.866 1.573) 3.072 7.180 ( -0.273 0.273 -1.015) 1.086 7.377 ( -0.344 0.344 0.456) 0.667 7.389 ( -0.829 0.829 -0.598) 1.316 16.505 ( -0.061 0.061 1.675) 1.678 16.610 ( -0.544 0.544 -1.888) 2.038 17.231 ( -1.415 1.415 0.312) 2.025 17.269 ( 0.245 -0.245 0.023) 0.348 17.630 ( -0.557 0.557 2.025) 2.172 17.746 ( 1.593 -1.593 1.529) 2.722 17.923 ( 6.791 -6.791 0.563) 9.620 17.984 ( -2.089 2.089 -4.719) 5.568 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 0.000 0.000 0.000) 0.000 0.854 ( 0.000 0.000 0.000) 0.000 1.034 ( 0.000 0.000 0.000) 0.000 1.142 ( 0.000 0.000 0.000) 0.000 1.155 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.373 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.241 ( 0.000 0.000 0.000) 0.000 2.734 ( 0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.872 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 5.820 ( 0.000 0.000 0.000) 0.000 6.050 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.483 ( 0.000 0.000 0.000) 0.000 6.881 ( 0.000 0.000 0.000) 0.000 7.041 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.380 ( 0.000 0.000 0.000) 0.000 7.416 ( 0.000 0.000 0.000) 0.000 16.486 ( 0.000 0.000 0.000) 0.000 16.653 ( 0.000 0.000 0.000) 0.000 17.265 ( 0.000 0.000 0.000) 0.000 17.274 ( 0.000 0.000 0.000) 0.000 17.612 ( 0.000 0.000 0.000) 0.000 17.653 ( 0.000 0.000 0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 18.087 ( 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( -12.685 0.000 -0.000) 12.685 0.273 ( -13.468 0.000 -0.000) 13.468 0.435 ( -21.490 0.000 -0.000) 21.490 0.844 ( -0.657 0.000 -0.000) 0.657 0.883 ( -4.108 0.000 -0.000) 4.108 1.353 ( 4.821 -0.000 0.000) 4.821 1.453 ( 1.845 -0.000 0.000) 1.845 1.571 ( 0.563 -0.000 0.000) 0.563 1.910 ( -5.096 0.000 -0.000) 5.096 2.677 ( -1.579 0.000 -0.000) 1.579 2.732 ( 5.568 -0.000 0.000) 5.568 2.789 ( -0.112 0.000 -0.000) 0.112 2.856 ( 12.970 -0.000 0.000) 12.970 2.873 ( 3.084 -0.000 0.000) 3.084 3.559 ( -12.224 0.000 -0.000) 12.224 3.699 ( -0.256 0.000 -0.000) 0.256 3.726 ( -2.615 0.000 -0.000) 2.615 4.289 ( 3.076 -0.000 0.000) 3.076 5.758 ( 1.004 -0.000 0.000) 1.004 6.012 ( 0.569 -0.000 0.000) 0.569 6.249 ( -1.579 0.000 -0.000) 1.579 6.795 ( 2.015 -0.000 0.000) 2.015 6.818 ( -0.620 0.000 -0.000) 0.620 7.105 ( 0.412 -0.000 0.000) 0.412 7.116 ( -0.694 0.000 -0.000) 0.694 7.227 ( -0.434 0.000 -0.000) 0.434 7.316 ( -0.330 0.000 -0.000) 0.330 7.596 ( 1.318 -0.000 0.000) 1.318 16.527 ( 0.165 -0.000 0.000) 0.165 16.527 ( 0.149 -0.000 0.000) 0.149 17.244 ( 0.076 -0.000 0.000) 0.076 17.289 ( 0.978 -0.000 0.000) 0.978 17.567 ( -2.507 0.000 -0.000) 2.507 17.670 ( -1.699 0.000 -0.000) 1.699 17.707 ( 0.659 -0.000 0.000) 0.659 18.355 ( 1.966 -0.000 0.000) 1.966 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 5.605 -0.000 8.714) 10.361 0.385 ( 9.067 -0.000 10.051) 13.536 0.744 ( 12.233 -0.000 19.014) 22.609 0.879 ( 1.829 -0.000 3.914) 4.320 0.894 ( 2.867 -0.000 1.160) 3.093 1.344 ( -3.661 0.000 -0.966) 3.786 1.450 ( 3.545 0.000 -5.456) 6.507 1.453 ( -1.651 0.000 -0.055) 1.652 1.948 ( 4.388 -0.000 3.469) 5.593 2.499 ( -1.572 0.000 -15.591) 15.670 2.512 ( 2.571 0.000 -12.365) 12.630 2.813 ( -2.915 -0.000 3.580) 4.617 2.827 ( -1.420 -0.000 1.264) 1.901 3.181 ( -20.671 -0.000 7.245) 21.904 3.457 ( 6.978 0.000 -3.712) 7.904 3.774 ( 0.102 -0.000 6.199) 6.200 3.890 ( 4.429 -0.000 6.570) 7.923 4.325 ( -2.878 -0.000 3.345) 4.413 5.794 ( -1.006 -0.000 3.330) 3.479 5.985 ( -1.607 0.000 -1.588) 2.259 6.255 ( 1.641 -0.000 0.554) 1.732 6.768 ( -2.018 0.000 -2.457) 3.179 6.865 ( -0.723 -0.000 3.179) 3.260 7.086 ( -0.441 0.000 -1.728) 1.784 7.124 ( 0.848 -0.000 0.632) 1.057 7.212 ( 2.510 0.000 -1.192) 2.778 7.310 ( 0.485 0.000 -0.560) 0.741 7.402 ( 6.586 0.000 -8.361) 10.644 16.524 ( -0.081 0.000 -0.284) 0.296 16.544 ( 0.994 -0.000 0.262) 1.028 17.231 ( -0.835 0.000 -0.318) 0.893 17.287 ( -0.876 0.000 -0.214) 0.901 17.562 ( 2.037 0.000 -0.414) 2.078 17.685 ( 2.025 -0.000 1.378) 2.449 17.708 ( 2.614 -0.000 0.557) 2.673 18.609 ( -16.849 -0.000 10.697) 19.958 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 7.781 -0.000 3.621) 8.583 0.875 ( 1.132 -0.000 4.484) 4.625 0.956 ( 1.332 -0.000 2.545) 2.873 0.993 ( 5.514 -0.000 1.973) 5.857 1.172 ( -6.435 0.000 -0.022) 6.435 1.209 ( -2.181 0.000 -2.090) 3.020 1.464 ( 3.329 -0.000 3.933) 5.153 1.613 ( -0.837 0.000 -1.245) 1.500 2.144 ( 4.932 -0.000 2.760) 5.652 2.268 ( 7.149 -0.000 3.038) 7.768 2.390 ( 2.594 0.000 -14.019) 14.257 2.626 ( -3.807 0.000 -4.739) 6.079 2.675 ( -10.669 0.000 -1.694) 10.802 2.747 ( -5.029 -0.000 6.258) 8.029 3.705 ( 7.608 0.000 -2.526) 8.016 3.882 ( -1.721 -0.000 4.025) 4.378 4.076 ( 1.813 0.000 -1.331) 2.249 4.241 ( -5.685 -0.000 5.731) 8.072 5.839 ( -0.909 -0.000 5.146) 5.226 5.849 ( -1.581 0.000 -4.007) 4.307 6.397 ( 4.247 -0.000 1.353) 4.457 6.573 ( -4.144 0.000 -2.701) 4.946 6.954 ( 1.250 -0.000 2.917) 3.173 7.004 ( -1.098 0.000 -2.938) 3.136 7.201 ( 1.576 -0.000 1.206) 1.985 7.244 ( -0.354 0.000 -0.330) 0.484 7.344 ( 1.380 -0.000 0.567) 1.492 7.374 ( 0.412 0.000 -3.629) 3.652 16.532 ( 0.881 0.000 -0.502) 1.014 16.570 ( -0.486 -0.000 0.470) 0.676 17.207 ( 0.422 0.000 -0.639) 0.766 17.242 ( -1.076 -0.000 0.272) 1.110 17.657 ( 3.662 0.000 -2.631) 4.509 17.777 ( -1.186 -0.000 2.468) 2.738 17.887 ( 5.482 -0.000 3.005) 6.252 18.197 ( -10.995 0.000 0.886) 11.031 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( -10.728 -0.000 2.336) 10.979 0.763 ( -7.769 0.000 -4.281) 8.871 0.911 ( -2.020 0.000 -1.685) 2.630 1.016 ( -2.585 -0.000 2.749) 3.774 1.180 ( 4.749 -0.000 0.633) 4.791 1.218 ( -4.065 0.000 -1.978) 4.520 1.376 ( 0.083 0.000 -4.512) 4.513 1.583 ( -5.771 0.000 -1.387) 5.935 2.195 ( 7.620 -0.000 6.364) 9.928 2.212 ( -8.344 0.000 -1.928) 8.564 2.541 ( 9.137 0.000 -9.438) 13.136 2.645 ( 1.508 -0.000 9.033) 9.158 2.710 ( 0.267 -0.000 3.302) 3.312 2.714 ( 7.460 0.000 -1.076) 7.537 3.789 ( -6.746 -0.000 5.075) 8.441 3.809 ( -1.617 0.000 -2.582) 3.046 4.070 ( -5.986 0.000 -1.906) 6.282 4.117 ( 6.649 0.000 -5.171) 8.423 5.747 ( 0.699 0.000 -3.193) 3.269 5.939 ( 0.637 -0.000 3.925) 3.976 6.370 ( -3.737 0.000 -1.047) 3.881 6.625 ( 4.802 -0.000 1.965) 5.188 6.891 ( -1.260 0.000 -2.628) 2.914 7.055 ( 1.098 -0.000 1.738) 2.056 7.175 ( -1.512 0.000 -1.100) 1.870 7.246 ( -0.083 0.000 -0.025) 0.087 7.336 ( -0.506 0.000 -0.268) 0.573 7.458 ( 1.746 -0.000 3.688) 4.080 16.536 ( -0.849 0.000 -0.031) 0.850 16.543 ( 0.636 0.000 -1.792) 1.902 17.227 ( -0.345 -0.000 1.078) 1.132 17.237 ( 1.349 0.000 -0.182) 1.361 17.706 ( 2.059 0.000 -3.689) 4.225 17.714 ( -4.595 -0.000 2.682) 5.320 17.825 ( -5.564 0.000 -2.719) 6.193 18.197 ( 6.897 -0.000 0.613) 6.924 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 9.067 4.363 2.949) 10.485 0.595 ( 10.269 2.240 5.212) 11.732 0.899 ( 0.909 1.312 -0.355) 1.635 0.967 ( 2.431 0.695 0.620) 2.603 1.081 ( 9.742 3.698 9.196) 13.898 1.239 ( -3.292 -2.201 1.648) 4.290 1.391 ( -2.638 -1.695 0.947) 3.276 1.514 ( 3.044 1.551 -0.241) 3.425 2.025 ( 2.355 -3.839 3.091) 5.463 2.289 ( -3.735 -4.037 -10.562) 11.908 2.617 ( -6.601 -2.319 0.082) 6.997 2.709 ( -2.635 -2.130 -6.606) 7.424 2.806 ( -3.304 3.046 1.760) 4.826 2.901 ( -2.964 4.173 -0.853) 5.190 3.644 ( 8.161 1.895 -5.094) 9.805 3.815 ( 0.386 2.951 5.209) 5.999 3.941 ( 3.928 -2.358 6.699) 8.115 4.218 ( -5.012 -2.228 3.685) 6.608 5.778 ( -0.798 0.692 2.936) 3.121 5.960 ( -0.829 0.196 -3.071) 3.187 6.312 ( 2.693 0.973 0.663) 2.939 6.692 ( -3.559 -1.781 -2.273) 4.583 6.872 ( 0.802 0.280 2.703) 2.833 7.070 ( -0.761 -0.357 -1.743) 1.935 7.127 ( 1.077 -1.179 0.936) 1.851 7.250 ( 0.243 0.637 0.045) 0.683 7.331 ( 0.680 0.709 -0.190) 1.000 7.474 ( 0.066 0.081 -5.650) 5.651 16.524 ( -0.407 -0.366 1.539) 1.633 16.553 ( 0.589 0.503 -0.139) 0.787 17.222 ( 0.229 0.076 -1.417) 1.437 17.285 ( -1.259 1.471 -0.332) 1.965 17.631 ( 3.037 0.929 -0.961) 3.317 17.712 ( 2.769 -1.307 2.216) 3.780 17.742 ( -0.275 -0.258 3.533) 3.553 18.315 ( -7.470 -3.510 2.796) 8.715 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -1.422 -0.485 -2.831) 3.205 0.849 ( 1.422 -0.485 2.831) 3.205 1.029 ( -5.329 1.333 -1.398) 5.669 1.029 ( 5.329 1.333 1.398) 5.669 1.139 ( -4.909 0.617 -3.176) 5.879 1.139 ( 4.909 0.617 3.176) 5.879 1.537 ( -5.211 -0.926 -5.906) 7.930 1.537 ( 5.211 -0.926 5.906) 7.930 2.176 ( -5.160 -9.208 -2.166) 10.775 2.176 ( 5.160 -9.208 2.166) 10.775 2.456 ( 2.772 -0.122 -2.334) 3.626 2.456 ( -2.772 -0.122 2.334) 3.626 2.766 ( 3.205 8.654 -4.118) 10.105 2.766 ( -3.205 8.654 4.118) 10.105 3.840 ( 3.778 1.338 -3.079) 5.054 3.840 ( -3.778 1.338 3.079) 5.054 4.115 ( 3.700 -1.972 -4.572) 6.203 4.115 ( -3.700 -1.972 4.572) 6.203 5.845 ( -0.016 1.286 -4.723) 4.895 5.845 ( 0.016 1.286 4.723) 4.895 6.480 ( -4.144 -0.560 -1.851) 4.573 6.480 ( 4.144 -0.560 1.851) 4.573 6.979 ( -1.216 -0.105 -2.920) 3.165 6.979 ( 1.216 -0.105 2.920) 3.165 7.215 ( -1.511 -1.197 -1.189) 2.265 7.215 ( 1.511 -1.197 1.189) 2.265 7.374 ( -0.878 0.488 -1.657) 1.938 7.374 ( 0.878 0.488 1.657) 1.938 16.552 ( 0.461 0.002 -1.423) 1.496 16.552 ( -0.461 0.002 1.423) 1.496 17.230 ( 1.230 0.761 -0.535) 1.542 17.230 ( -1.230 0.761 0.535) 1.542 17.725 ( 2.816 -0.484 -3.194) 4.286 17.725 ( -2.816 -0.484 3.194) 4.286 17.995 ( -7.023 -1.805 -2.901) 7.810 17.995 ( 7.023 -1.805 2.901) 7.810 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.478 ( -0.367 11.799 -0.000) 11.805 0.583 ( 4.379 10.082 -0.000) 10.992 0.897 ( 3.367 0.793 0.000) 3.459 0.939 ( 7.389 14.642 -0.000) 16.400 0.980 ( 0.237 4.987 -0.000) 4.993 1.215 ( -3.558 -4.175 0.000) 5.485 1.379 ( -1.759 -3.665 0.000) 4.065 1.537 ( -1.211 0.410 -0.000) 1.279 1.991 ( -4.467 2.528 -0.000) 5.133 2.453 ( -3.422 -1.784 -0.000) 3.859 2.540 ( -2.893 -10.039 0.000) 10.448 2.692 ( -5.935 -3.742 -0.000) 7.016 2.862 ( 3.723 -0.836 0.000) 3.816 2.954 ( 11.337 -5.036 0.000) 12.405 3.741 ( 2.266 1.557 0.000) 2.749 3.768 ( -1.905 11.634 -0.000) 11.789 3.792 ( 0.106 3.748 -0.000) 3.749 4.178 ( -1.989 -5.240 0.000) 5.604 5.745 ( 0.934 -0.844 0.000) 1.259 6.000 ( 0.127 -0.483 0.000) 0.499 6.304 ( 1.040 2.573 -0.000) 2.776 6.718 ( -1.844 -3.702 0.000) 4.135 6.839 ( 0.377 0.976 -0.000) 1.046 7.089 ( -0.370 -0.766 0.000) 0.851 7.116 ( -1.235 0.929 -0.000) 1.545 7.250 ( 0.670 0.236 0.000) 0.710 7.333 ( 0.683 0.477 0.000) 0.833 7.547 ( -1.102 -2.291 0.000) 2.542 16.497 ( -1.095 -0.330 -0.000) 1.143 16.557 ( 1.585 0.521 0.000) 1.669 17.243 ( 0.068 -0.012 0.000) 0.069 17.291 ( 1.967 -1.658 0.000) 2.573 17.638 ( -0.324 3.083 -0.000) 3.100 17.684 ( -2.159 2.361 -0.000) 3.200 17.694 ( 0.522 0.163 0.000) 0.547 18.284 ( -1.367 -3.565 0.000) 3.818 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 1.965 1.120 2.718) 3.536 0.820 ( 7.542 1.818 6.480) 10.109 0.928 ( 1.760 -0.479 -5.194) 5.505 1.052 ( 3.613 3.162 -0.423) 4.820 1.143 ( -2.581 0.379 1.926) 3.243 1.221 ( 2.266 -0.224 1.857) 2.939 1.302 ( -0.266 -2.910 2.896) 4.114 1.663 ( 3.242 3.134 2.100) 4.974 1.841 ( -2.642 -9.446 4.378) 10.741 2.145 ( -6.356 -4.947 -7.896) 11.279 2.470 ( -4.435 -4.791 0.041) 6.529 2.553 ( 1.347 1.388 -1.311) 2.337 2.941 ( 0.790 5.966 -1.555) 6.216 2.990 ( -1.207 7.163 -3.207) 7.940 3.825 ( 4.781 1.805 -2.131) 5.537 3.868 ( 0.130 2.004 2.524) 3.225 3.956 ( 1.514 -3.673 5.013) 6.397 4.094 ( -1.078 -0.939 0.671) 1.579 5.799 ( 0.165 1.797 2.735) 3.276 5.964 ( 0.148 1.008 -3.605) 3.746 6.385 ( 2.496 0.802 0.752) 2.727 6.571 ( -3.819 -2.349 -1.600) 4.760 6.896 ( 0.865 0.280 2.569) 2.725 7.045 ( -0.854 -0.462 -1.718) 1.973 7.124 ( 1.024 -1.268 1.345) 2.113 7.239 ( -1.080 -0.881 -0.484) 1.476 7.359 ( 0.541 0.749 0.144) 0.935 7.445 ( -1.511 -0.706 -2.383) 2.909 16.507 ( -0.083 -0.371 2.179) 2.212 16.587 ( 0.651 1.178 -1.550) 2.052 17.239 ( 0.663 0.549 -0.860) 1.217 17.280 ( -1.686 0.892 -0.371) 1.943 17.671 ( -0.471 -0.391 2.715) 2.783 17.718 ( 0.323 -0.527 1.554) 1.672 17.759 ( 4.845 -1.986 1.746) 5.519 18.139 ( -4.715 -2.425 -2.873) 6.030 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.798 ( -2.400 1.543 -0.565) 2.908 0.828 ( -0.839 -2.288 1.617) 2.925 0.969 ( -4.070 4.209 -5.538) 8.059 1.050 ( -3.174 -0.123 -0.826) 3.282 1.184 ( 2.668 2.149 -0.502) 3.462 1.251 ( 3.061 2.131 -3.174) 4.898 1.390 ( -4.144 -3.130 -4.470) 6.853 1.655 ( 5.539 1.346 3.960) 6.941 1.908 ( -1.523 -8.933 1.328) 9.159 2.042 ( 3.321 -8.919 -1.278) 9.603 2.457 ( 0.184 1.417 4.580) 4.798 2.484 ( -0.062 -0.385 0.286) 0.484 2.874 ( -2.105 6.157 2.636) 7.021 2.988 ( 1.245 5.861 -1.086) 6.090 3.756 ( -6.327 2.760 3.566) 7.769 3.937 ( 1.186 1.753 -2.377) 3.183 4.024 ( -0.329 -2.088 -1.334) 2.500 4.149 ( 4.911 -4.015 -4.639) 7.859 5.850 ( -1.070 1.288 1.127) 2.018 5.906 ( 1.241 1.257 -1.606) 2.387 6.405 ( -2.802 0.594 -0.938) 3.014 6.531 ( 3.173 -1.831 2.006) 4.177 6.958 ( -0.867 0.255 -2.837) 2.978 6.994 ( 0.845 -0.427 2.845) 2.999 7.157 ( -1.220 -0.957 -1.586) 2.218 7.219 ( 1.514 -1.402 1.334) 2.458 7.364 ( -1.025 0.660 -0.388) 1.279 7.393 ( 0.103 0.378 2.120) 2.156 16.544 ( -0.443 0.483 1.771) 1.889 16.560 ( 0.137 -0.189 -1.928) 1.942 17.220 ( -1.188 0.834 0.786) 1.651 17.273 ( 1.119 0.466 0.274) 1.242 17.668 ( -2.036 0.735 2.353) 3.197 17.761 ( 2.100 -0.944 -2.470) 3.377 17.852 ( -4.074 -0.838 -5.271) 6.715 18.079 ( 7.346 -4.830 2.125) 9.045 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 2.708 9.933 -0.000) 10.296 0.728 ( -2.096 1.150 -0.000) 2.390 1.001 ( 4.470 0.226 0.000) 4.475 1.072 ( -4.681 -1.153 -0.000) 4.821 1.109 ( 1.080 5.721 -0.000) 5.822 1.178 ( -0.276 2.767 -0.000) 2.780 1.277 ( -0.135 -1.395 0.000) 1.401 1.632 ( 3.470 5.685 -0.000) 6.660 1.790 ( -10.304 -3.570 -0.000) 10.905 2.251 ( -3.759 -11.168 0.000) 11.783 2.475 ( -6.996 -3.986 -0.000) 8.052 2.543 ( 4.723 4.818 -0.000) 6.747 2.945 ( 6.377 -1.641 0.000) 6.585 3.054 ( 5.813 -1.654 0.000) 6.044 3.824 ( 1.568 1.877 -0.000) 2.445 3.863 ( -4.091 0.444 -0.000) 4.115 3.889 ( 1.258 4.793 -0.000) 4.955 4.089 ( 0.626 1.174 -0.000) 1.331 5.769 ( 1.898 0.123 0.000) 1.902 6.007 ( 0.912 0.332 0.000) 0.971 6.377 ( 0.880 2.353 -0.000) 2.512 6.590 ( -2.546 -4.099 0.000) 4.825 6.866 ( 0.296 0.870 -0.000) 0.919 7.063 ( -0.477 -0.861 0.000) 0.984 7.108 ( -1.404 0.925 -0.000) 1.682 7.243 ( -0.690 -0.911 0.000) 1.143 7.357 ( 0.801 0.399 0.000) 0.895 7.474 ( -1.264 -2.325 0.000) 2.647 16.481 ( -0.312 0.178 -0.000) 0.360 16.604 ( 1.721 0.677 0.000) 1.850 17.249 ( 0.338 0.252 0.000) 0.422 17.285 ( 1.189 -2.083 0.000) 2.398 17.634 ( -0.878 -0.385 -0.000) 0.958 17.682 ( -2.374 2.021 -0.000) 3.117 17.760 ( -0.421 4.148 -0.000) 4.169 18.174 ( -1.608 -3.951 0.000) 4.265 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.690 ( -1.060 -2.528 3.634) 4.552 0.858 ( 0.880 -2.484 -2.467) 3.610 1.058 ( -1.027 3.449 3.004) 4.688 1.115 ( 0.537 3.185 3.788) 4.978 1.150 ( 2.270 -0.005 -0.909) 2.445 1.289 ( 5.963 -1.625 7.117) 9.426 1.356 ( 3.933 2.682 -2.870) 5.559 1.541 ( -4.880 -6.938 4.932) 9.812 1.740 ( -0.903 -2.036 -5.250) 5.703 1.936 ( -1.843 -4.439 -6.899) 8.408 2.346 ( -1.204 -1.481 5.320) 5.652 2.649 ( 1.676 1.981 -5.572) 6.147 3.034 ( -3.319 5.808 0.999) 6.763 3.100 ( 0.322 3.330 -1.685) 3.746 3.798 ( -3.426 -0.260 5.203) 6.235 3.906 ( 0.544 -1.361 3.253) 3.568 3.976 ( 3.798 0.380 -1.990) 4.304 4.116 ( 2.148 -0.888 -4.189) 4.790 5.833 ( -0.408 1.394 2.619) 2.995 5.998 ( 0.525 1.026 -3.651) 3.828 6.427 ( 0.835 -0.382 0.998) 1.356 6.480 ( -1.469 -0.610 -0.970) 1.863 6.913 ( 0.495 -0.061 2.586) 2.633 7.024 ( -0.498 -0.084 -1.686) 1.760 7.119 ( 1.121 -1.287 1.672) 2.389 7.193 ( -1.012 -0.735 -1.013) 1.610 7.378 ( 0.175 0.363 0.219) 0.459 7.407 ( -1.002 -0.172 -0.956) 1.396 16.506 ( 0.045 0.066 1.870) 1.872 16.615 ( 0.071 0.733 -2.275) 2.392 17.259 ( -0.525 0.550 -0.049) 0.762 17.264 ( -0.411 0.365 -0.300) 0.626 17.643 ( -0.765 -0.151 2.564) 2.680 17.723 ( 0.670 -0.475 2.877) 2.993 17.805 ( 4.818 -3.526 0.527) 5.994 18.033 ( -2.654 -0.426 -4.877) 5.569 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -3.146 -0.744 -0.000) 3.233 0.880 ( -1.906 2.545 -0.000) 3.180 1.011 ( 1.749 -3.759 0.000) 4.146 1.075 ( 2.429 3.867 -0.000) 4.567 1.175 ( -1.488 3.740 -0.000) 4.025 1.197 ( -1.262 4.540 -0.000) 4.712 1.393 ( 3.292 3.354 -0.000) 4.699 1.478 ( -8.754 -5.396 -0.000) 10.283 1.808 ( -0.221 4.802 -0.000) 4.808 2.004 ( 0.121 -8.010 0.000) 8.011 2.295 ( -4.687 -1.044 -0.000) 4.801 2.711 ( 2.189 3.201 -0.000) 3.878 3.023 ( 6.569 -4.256 0.000) 7.827 3.120 ( 2.710 -0.637 0.000) 2.784 3.735 ( -2.225 -2.918 0.000) 3.670 3.870 ( 0.179 1.010 -0.000) 1.025 3.997 ( -0.133 3.589 -0.000) 3.591 4.162 ( -0.082 2.753 -0.000) 2.754 5.805 ( 1.454 -0.358 0.000) 1.497 6.041 ( 0.927 0.520 0.000) 1.062 6.416 ( -0.367 0.711 -0.000) 0.800 6.491 ( -0.695 -1.618 0.000) 1.761 6.882 ( -0.071 0.488 -0.000) 0.493 7.042 ( -0.109 -0.489 0.000) 0.501 7.100 ( -1.392 1.123 -0.000) 1.789 7.203 ( -0.627 -0.948 0.000) 1.137 7.376 ( 0.462 0.087 0.000) 0.470 7.419 ( -0.289 -1.280 0.000) 1.313 16.485 ( 0.083 0.177 -0.000) 0.196 16.641 ( 1.107 -0.045 0.000) 1.108 17.259 ( 0.732 -0.855 0.000) 1.126 17.268 ( 0.401 -0.596 0.000) 0.719 17.615 ( -0.275 -0.248 -0.000) 0.371 17.675 ( -2.090 1.822 -0.000) 2.773 17.812 ( -2.736 4.071 -0.000) 4.905 18.087 ( 0.014 -2.546 0.000) 2.546 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -2.836 2.059 -0.067) 3.505 0.903 ( 1.091 2.459 0.591) 2.754 0.992 ( -0.435 2.402 -1.313) 2.772 1.060 ( -0.330 1.517 2.841) 3.238 1.134 ( 2.490 3.817 2.409) 5.155 1.211 ( 0.154 -2.541 2.631) 3.661 1.394 ( -1.361 3.562 -7.810) 8.691 1.649 ( -0.205 -2.430 4.457) 5.081 2.086 ( -6.180 5.732 -4.163) 9.401 2.135 ( -10.368 -4.979 -4.514) 12.356 2.459 ( -2.503 -5.234 1.723) 6.052 2.537 ( 2.752 0.526 2.969) 4.082 2.690 ( 9.822 -5.584 -2.284) 11.527 2.851 ( 6.754 2.523 3.423) 7.981 3.806 ( -0.312 -3.486 0.420) 3.525 3.916 ( 1.636 3.575 3.151) 5.039 3.997 ( -1.564 -0.844 -5.998) 6.255 4.182 ( -1.793 6.455 1.757) 6.926 5.762 ( 1.407 0.408 -2.833) 3.189 5.945 ( 1.064 0.372 4.163) 4.313 6.444 ( -0.311 3.453 -1.342) 3.718 6.515 ( -0.769 -4.738 1.355) 4.987 6.916 ( -0.079 1.197 -2.603) 2.866 7.029 ( -0.120 -1.207 1.742) 2.122 7.187 ( -1.515 1.665 -1.225) 2.563 7.232 ( -0.788 -1.142 0.446) 1.457 7.349 ( 0.847 -0.076 -0.723) 1.116 7.412 ( 0.001 -2.402 1.688) 2.936 16.517 ( -0.730 -0.241 -1.592) 1.768 16.572 ( 1.198 0.480 0.440) 1.363 17.221 ( 0.796 -1.481 -0.309) 1.709 17.242 ( 0.595 0.705 0.546) 1.072 17.656 ( -0.277 -2.217 -2.775) 3.563 17.772 ( -1.178 2.242 1.028) 2.733 17.954 ( -2.681 9.537 -0.805) 9.940 18.059 ( -0.634 -5.903 2.672) 6.510 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( -3.769 0.461 -1.616) 4.127 0.891 ( -0.292 -2.211 4.178) 4.736 0.997 ( 0.628 1.155 -0.984) 1.642 1.099 ( -0.884 -1.459 1.427) 2.224 1.195 ( 1.969 3.461 1.886) 4.406 1.336 ( 3.953 3.377 3.395) 6.209 1.449 ( -2.200 0.603 -1.752) 2.876 1.553 ( -0.357 1.238 -1.840) 2.246 1.826 ( -8.649 -4.689 -3.702) 10.512 2.090 ( -7.453 6.599 -0.272) 9.958 2.347 ( -1.008 -0.978 -2.850) 3.178 2.565 ( 6.670 -6.647 6.159) 11.251 2.821 ( 4.564 0.502 -3.026) 5.500 3.010 ( 5.202 -0.063 0.745) 5.255 3.693 ( 1.240 -5.942 -2.108) 6.426 3.935 ( -0.921 0.538 -1.625) 1.944 4.061 ( 0.063 3.655 1.829) 4.088 4.244 ( -3.770 5.202 3.585) 7.357 5.794 ( 0.898 0.013 -2.294) 2.464 5.987 ( 1.160 0.743 3.784) 4.027 6.419 ( 0.140 -2.816 0.334) 2.839 6.497 ( -1.065 2.286 -1.028) 2.724 6.932 ( -0.415 0.806 -2.583) 2.737 7.009 ( 0.239 -0.819 1.738) 1.936 7.183 ( -0.729 -1.082 0.714) 1.488 7.188 ( -1.780 1.631 -1.203) 2.697 7.362 ( 1.093 -0.644 -0.787) 1.493 7.375 ( 0.621 -1.760 0.456) 1.921 16.505 ( -0.107 -0.124 -1.465) 1.474 16.595 ( 0.894 -0.321 1.102) 1.455 17.208 ( 0.869 -1.345 -0.417) 1.654 17.269 ( 0.303 0.668 -0.089) 0.739 17.620 ( 0.464 -1.358 -1.780) 2.286 17.779 ( -1.487 1.567 -0.510) 2.220 17.953 ( 0.999 -4.293 3.795) 5.816 18.064 ( -6.890 10.054 0.364) 12.193 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 3.932 -4.167 7.585) 9.505 0.769 ( -0.075 -7.774 8.251) 11.337 0.903 ( -0.691 1.121 2.185) 2.551 0.994 ( 2.284 -1.615 1.610) 3.228 1.211 ( -0.421 0.003 1.866) 1.913 1.271 ( -0.288 1.406 1.504) 2.079 1.411 ( -1.459 0.661 1.121) 1.955 1.597 ( 4.222 -5.171 6.968) 9.650 2.051 ( -5.237 2.014 -8.528) 10.208 2.124 ( -0.866 -3.979 3.082) 5.107 2.368 ( 4.705 -3.797 -15.183) 16.342 2.629 ( -6.774 5.826 -3.604) 9.634 2.887 ( 1.923 4.588 -0.612) 5.012 2.914 ( 0.701 6.094 4.032) 7.341 3.564 ( 2.291 -7.265 -2.595) 8.047 3.918 ( 0.935 0.386 4.199) 4.319 4.043 ( -0.223 -0.836 3.164) 3.280 4.320 ( -2.649 4.669 5.387) 7.605 5.846 ( -0.912 1.075 1.687) 2.199 5.912 ( 1.022 1.849 0.472) 2.164 6.329 ( 0.879 -2.915 0.888) 3.171 6.632 ( -1.532 3.100 -3.167) 4.689 6.935 ( 0.238 -0.737 2.882) 2.984 7.019 ( -0.352 0.750 -2.924) 3.039 7.151 ( -1.018 -1.361 1.158) 2.056 7.250 ( 0.338 -0.013 -0.118) 0.358 7.325 ( 0.790 -1.237 -0.319) 1.502 7.360 ( 1.209 -1.930 -4.427) 4.978 16.525 ( 0.540 -0.301 -0.889) 1.083 16.563 ( -0.230 -0.628 0.469) 0.817 17.201 ( -0.363 0.095 -0.532) 0.651 17.278 ( 0.952 0.872 -0.319) 1.330 17.603 ( 1.072 -2.284 -1.449) 2.909 17.770 ( 0.090 -2.492 2.742) 3.706 17.797 ( 0.279 -1.922 1.735) 2.605 18.387 ( -6.068 12.210 3.513) 14.081 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -11.642 0.000 -0.000) 11.642 0.534 ( -12.520 0.000 -0.000) 12.520 0.848 ( -19.453 0.000 -0.000) 19.453 0.862 ( -1.056 0.000 -0.000) 1.056 0.978 ( -4.916 0.000 -0.000) 4.916 1.253 ( 4.544 -0.000 0.000) 4.544 1.397 ( 3.781 -0.000 0.000) 3.781 1.559 ( 0.398 -0.000 0.000) 0.398 2.035 ( -7.170 0.000 -0.000) 7.170 2.570 ( 10.280 -0.000 0.000) 10.280 2.593 ( 12.683 -0.000 0.000) 12.683 2.719 ( -2.462 0.000 -0.000) 2.462 2.781 ( 1.241 -0.000 0.000) 1.241 2.796 ( 4.647 -0.000 0.000) 4.647 3.717 ( -1.840 0.000 -0.000) 1.840 3.792 ( -3.705 0.000 -0.000) 3.705 3.806 ( -11.961 0.000 -0.000) 11.961 4.198 ( 5.908 -0.000 0.000) 5.908 5.733 ( 1.310 -0.000 0.000) 1.310 5.998 ( 0.732 -0.000 0.000) 0.732 6.294 ( -2.823 0.000 -0.000) 2.823 6.737 ( 3.804 -0.000 0.000) 3.804 6.836 ( -1.084 0.000 -0.000) 1.084 7.093 ( 0.792 -0.000 0.000) 0.792 7.135 ( -1.191 0.000 -0.000) 1.191 7.238 ( -0.526 0.000 -0.000) 0.526 7.325 ( -0.483 0.000 -0.000) 0.483 7.559 ( 2.427 -0.000 0.000) 2.427 16.523 ( 0.248 -0.000 0.000) 0.248 16.526 ( -0.153 0.000 -0.000) 0.153 17.242 ( 0.086 -0.000 0.000) 0.086 17.264 ( 1.432 -0.000 0.000) 1.432 17.643 ( -5.189 0.000 -0.000) 5.189 17.688 ( 1.228 -0.000 0.000) 1.228 17.713 ( -2.489 0.000 -0.000) 2.489 18.297 ( 3.771 -0.000 0.000) 3.771 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( -0.000 -0.000 13.131) 13.131 0.276 ( -0.000 -0.000 13.131) 13.131 0.584 ( -0.000 -0.000 27.042) 27.042 0.863 ( -0.000 -0.000 2.333) 2.333 0.863 ( -0.000 -0.000 2.333) 2.333 1.386 ( 0.000 0.000 -2.147) 2.147 1.386 ( 0.000 0.000 -2.147) 2.147 1.469 ( 0.000 0.000 -0.173) 0.173 1.901 ( -0.000 -0.000 4.177) 4.177 2.486 ( 0.000 0.000 -12.810) 12.810 2.486 ( 0.000 0.000 -12.810) 12.810 2.840 ( -0.000 -0.000 2.206) 2.206 2.840 ( -0.000 -0.000 2.206) 2.206 3.381 ( 0.000 0.000 -0.980) 0.980 3.560 ( 0.000 0.000 -5.743) 5.743 3.773 ( -0.000 -0.000 6.340) 6.340 3.773 ( -0.000 -0.000 6.340) 6.340 4.354 ( -0.000 -0.000 3.191) 3.191 5.805 ( -0.000 -0.000 3.330) 3.330 6.012 ( 0.000 0.000 -0.576) 0.576 6.239 ( -0.000 -0.000 0.522) 0.522 6.789 ( 0.000 0.000 -2.460) 2.460 6.902 ( -0.000 -0.000 1.290) 1.290 7.091 ( 0.000 0.000 -1.720) 1.720 7.114 ( -0.000 -0.000 0.508) 0.508 7.114 ( -0.000 -0.000 0.508) 0.508 7.305 ( 0.000 0.000 -0.702) 0.702 7.305 ( 0.000 0.000 -0.702) 0.702 16.525 ( 0.000 0.000 -0.359) 0.359 16.525 ( 0.000 0.000 -0.359) 0.359 17.246 ( -0.000 -0.000 0.122) 0.122 17.296 ( 0.000 0.000 -0.309) 0.309 17.542 ( 0.000 0.000 -0.048) 0.048 17.664 ( -0.000 -0.000 1.135) 1.135 17.664 ( -0.000 -0.000 1.135) 1.135 18.885 ( 0.000 0.000 -0.067) 0.067 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.593 ( 4.716 -0.000 9.297) 10.425 0.777 ( 7.738 -0.000 10.570) 13.099 0.937 ( 0.741 -0.000 3.345) 3.426 0.938 ( 0.460 0.000 -0.537) 0.707 1.220 ( 1.027 -0.000 2.128) 2.363 1.274 ( -3.252 0.000 0.259) 3.262 1.429 ( -0.111 -0.000 1.217) 1.222 1.546 ( 6.842 -0.000 7.433) 10.102 2.124 ( -2.039 0.000 -10.732) 10.924 2.133 ( 5.951 -0.000 3.572) 6.941 2.297 ( 5.274 0.000 -14.810) 15.721 2.740 ( -5.874 0.000 -2.594) 6.421 2.805 ( -2.997 0.000 -0.339) 3.016 2.934 ( -13.163 -0.000 2.715) 13.440 3.543 ( 8.013 0.000 -2.339) 8.348 3.906 ( -0.894 -0.000 5.834) 5.902 4.045 ( 1.747 -0.000 1.706) 2.442 4.347 ( -4.700 -0.000 5.560) 7.281 5.863 ( -1.387 -0.000 5.213) 5.395 5.894 ( -2.824 0.000 -2.558) 3.810 6.321 ( 3.278 -0.000 0.937) 3.409 6.648 ( -3.263 0.000 -3.339) 4.668 6.933 ( 0.756 -0.000 2.872) 2.969 7.023 ( -0.781 0.000 -2.932) 3.034 7.168 ( 1.620 -0.000 1.105) 1.961 7.239 ( 0.943 -0.000 0.089) 0.947 7.317 ( 1.330 0.000 -0.339) 1.373 7.347 ( 2.281 0.000 -4.773) 5.290 16.519 ( 0.380 0.000 -0.419) 0.566 16.566 ( 0.907 0.000 -0.250) 0.941 17.209 ( -0.614 0.000 -0.256) 0.666 17.263 ( -1.021 0.000 -0.069) 1.024 17.592 ( 2.667 0.000 -1.315) 2.973 17.774 ( 1.492 -0.000 1.220) 1.928 17.790 ( 4.220 -0.000 2.431) 4.870 18.452 ( -14.244 -0.000 4.109) 14.825 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -3.185 -0.000 0.562) 3.234 0.869 ( -2.319 -0.000 1.097) 2.565 1.005 ( -7.748 0.000 0.244) 7.752 1.064 ( 0.717 -0.000 4.428) 4.486 1.098 ( -0.267 0.000 -0.510) 0.575 1.217 ( 3.001 -0.000 3.476) 4.592 1.407 ( -3.038 0.000 -7.939) 8.500 1.650 ( 1.131 -0.000 4.311) 4.456 2.132 ( -0.706 0.000 -5.104) 5.153 2.379 ( 5.658 0.000 -6.976) 8.982 2.384 ( -7.417 0.000 0.174) 7.419 2.517 ( 7.215 -0.000 4.831) 8.683 2.569 ( 6.766 0.000 -1.542) 6.940 2.774 ( -3.920 -0.000 4.475) 5.949 3.811 ( 3.140 -0.000 1.316) 3.405 3.896 ( -4.203 -0.000 3.515) 5.479 4.013 ( 2.183 0.000 -6.485) 6.842 4.202 ( -6.964 -0.000 1.635) 7.153 5.747 ( -0.802 0.000 -2.869) 2.980 5.934 ( -0.175 -0.000 4.288) 4.291 6.447 ( -3.868 0.000 -1.464) 4.136 6.524 ( 5.206 -0.000 1.431) 5.400 6.917 ( -1.294 0.000 -2.619) 2.922 7.031 ( 1.307 -0.000 1.745) 2.180 7.204 ( -1.427 0.000 -1.124) 1.817 7.240 ( 0.643 -0.000 0.262) 0.694 7.339 ( 0.297 0.000 -0.825) 0.877 7.412 ( 2.634 -0.000 1.903) 3.249 16.529 ( 0.689 0.000 -1.295) 1.466 16.555 ( -0.918 0.000 -0.228) 0.946 17.213 ( 1.027 0.000 -0.270) 1.061 17.235 ( -0.522 -0.000 0.635) 0.822 17.658 ( 2.542 0.000 -2.907) 3.862 17.784 ( -2.260 -0.000 1.588) 2.762 17.982 ( -10.261 0.000 -0.670) 10.283 18.066 ( 6.296 -0.000 2.235) 6.681 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 6.692 6.692 8.700) 12.855 0.681 ( 5.488 5.488 0.624) 7.787 0.916 ( 0.362 0.362 -4.028) 4.061 0.992 ( 1.990 1.990 0.785) 2.921 1.157 ( 3.270 3.270 4.044) 6.143 1.194 ( -1.891 -1.891 4.053) 4.856 1.343 ( -2.845 -2.845 1.135) 4.180 1.573 ( 4.299 4.299 3.495) 7.012 1.928 ( -5.130 -5.130 3.672) 8.132 2.238 ( -2.646 -2.646 -10.932) 11.555 2.560 ( -2.555 -2.555 1.259) 3.826 2.586 ( -6.690 -6.690 -1.057) 9.521 2.891 ( 3.682 3.682 -4.601) 6.949 2.985 ( 2.586 2.586 -2.654) 4.519 3.712 ( 4.965 4.965 -3.900) 8.032 3.882 ( 2.095 2.095 3.379) 4.494 3.901 ( -0.006 -0.006 7.387) 7.387 4.157 ( -3.721 -3.721 3.071) 6.094 5.791 ( 0.578 0.578 2.621) 2.746 5.963 ( 0.075 0.075 -3.170) 3.172 6.341 ( 1.899 1.899 0.616) 2.755 6.642 ( -3.146 -3.146 -2.037) 4.893 6.881 ( 0.624 0.624 2.604) 2.750 7.060 ( -0.663 -0.663 -1.734) 1.971 7.114 ( -0.084 -0.084 1.127) 1.134 7.253 ( -0.337 -0.337 -0.166) 0.505 7.346 ( 0.736 0.736 -0.083) 1.044 7.468 ( -0.728 -0.728 -3.934) 4.067 16.513 ( -0.501 -0.501 2.380) 2.484 16.570 ( 0.963 0.963 -1.322) 1.898 17.228 ( 0.463 0.463 -1.350) 1.501 17.301 ( -0.170 -0.170 -0.740) 0.778 17.661 ( 1.625 1.625 -0.053) 2.298 17.698 ( 0.572 0.572 3.468) 3.561 17.730 ( -0.834 -0.834 3.066) 3.285 18.232 ( -4.519 -4.519 -0.557) 6.415 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 0.400 -1.869 -4.277) 4.685 0.826 ( -0.400 -1.869 4.277) 4.685 1.062 ( -2.888 1.991 -2.916) 4.562 1.062 ( 2.888 1.991 2.916) 4.562 1.174 ( -1.251 2.968 -4.486) 5.523 1.174 ( 1.251 2.968 4.486) 5.523 1.513 ( -6.918 -1.322 -7.255) 10.112 1.513 ( 6.918 -1.322 7.255) 10.112 1.969 ( -0.805 -10.853 -4.884) 11.928 1.969 ( 0.805 -10.853 4.884) 11.928 2.470 ( 0.913 1.277 -5.988) 6.190 2.470 ( -0.913 1.277 5.988) 6.190 2.936 ( 3.270 7.804 -2.793) 8.911 2.936 ( -3.270 7.804 2.793) 8.911 3.873 ( 4.190 1.801 -4.109) 6.139 3.873 ( -4.190 1.801 4.109) 6.139 4.063 ( 1.949 -2.987 -4.755) 5.944 4.063 ( -1.949 -2.987 4.755) 5.944 5.877 ( 0.346 1.777 -4.495) 4.846 5.877 ( -0.345 1.777 4.495) 4.846 6.466 ( -3.068 -0.725 -1.550) 3.513 6.466 ( 3.068 -0.725 1.550) 3.513 6.976 ( -0.935 -0.116 -2.896) 3.045 6.976 ( 0.935 -0.116 2.896) 3.045 7.187 ( -1.665 -1.500 -1.608) 2.759 7.187 ( 1.665 -1.500 1.608) 2.759 7.383 ( -0.787 0.360 -1.147) 1.437 7.383 ( 0.787 0.360 1.147) 1.437 16.554 ( 0.314 0.162 -2.327) 2.354 16.554 ( -0.314 0.162 2.327) 2.354 17.247 ( -1.059 0.796 0.133) 1.332 17.247 ( 1.059 0.796 -0.133) 1.332 17.714 ( 1.953 -0.492 -2.938) 3.562 17.714 ( -1.953 -0.492 2.938) 3.562 17.949 ( -5.641 -2.593 -4.601) 7.727 17.949 ( 5.641 -2.593 4.601) 7.727 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( -0.570 10.569 -0.000) 10.585 0.757 ( -0.753 6.538 -0.000) 6.581 0.923 ( 3.028 2.162 0.000) 3.721 1.076 ( 1.475 4.435 -0.000) 4.674 1.158 ( -3.125 -0.641 -0.000) 3.191 1.178 ( 0.175 7.258 -0.000) 7.260 1.297 ( -1.099 -4.163 0.000) 4.306 1.586 ( 0.959 5.271 -0.000) 5.358 2.020 ( -12.099 0.250 -0.000) 12.101 2.312 ( -2.362 -12.383 0.000) 12.606 2.448 ( 4.768 2.018 0.000) 5.178 2.605 ( -5.617 -5.029 -0.000) 7.539 2.814 ( 6.155 -4.361 0.000) 7.544 2.892 ( 9.364 -1.232 0.000) 9.445 3.794 ( 1.227 3.625 -0.000) 3.827 3.873 ( 0.525 4.309 -0.000) 4.341 3.957 ( -4.934 3.751 -0.000) 6.198 4.079 ( 0.729 -1.206 0.000) 1.409 5.731 ( 1.653 -0.464 0.000) 1.717 5.992 ( 0.567 -0.194 0.000) 0.599 6.363 ( 0.488 3.219 -0.000) 3.256 6.631 ( -1.515 -4.845 0.000) 5.076 6.861 ( 0.154 1.191 -0.000) 1.201 7.071 ( -0.285 -1.048 0.000) 1.086 7.141 ( -1.672 1.471 -0.000) 2.227 7.249 ( 0.092 -0.304 0.000) 0.317 7.341 ( 0.736 0.292 0.000) 0.791 7.494 ( -0.747 -2.948 0.000) 3.041 16.495 ( -1.092 0.091 -0.000) 1.096 16.566 ( 1.978 0.473 0.000) 2.034 17.244 ( 0.230 0.025 0.000) 0.232 17.254 ( 1.611 -1.835 0.000) 2.442 17.651 ( -0.713 -1.090 0.000) 1.303 17.735 ( -2.443 2.511 -0.000) 3.503 17.771 ( -0.556 7.013 -0.000) 7.035 18.198 ( -0.836 -4.942 0.000) 5.012 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -2.020 -2.020 3.635) 4.623 0.856 ( 0.002 0.002 0.512) 0.512 0.963 ( 5.733 5.733 0.799) 8.147 1.109 ( 1.710 1.710 0.414) 2.454 1.183 ( -1.172 -1.172 2.554) 3.045 1.190 ( 1.550 1.550 6.604) 6.958 1.287 ( 2.147 2.147 -2.305) 3.812 1.667 ( -7.135 -7.135 5.120) 11.315 1.723 ( 1.828 1.828 -0.171) 2.591 2.029 ( -6.180 -6.180 -10.121) 13.372 2.386 ( -3.060 -3.060 3.402) 5.505 2.601 ( 2.763 2.763 -3.604) 5.315 3.035 ( 3.007 3.007 -0.917) 4.351 3.081 ( 2.057 2.057 -2.342) 3.735 3.852 ( -0.707 -0.707 4.026) 4.148 3.897 ( -0.164 -0.164 3.821) 3.828 3.912 ( 1.773 1.773 -0.925) 2.672 4.088 ( 0.522 0.522 -2.229) 2.348 5.828 ( 0.935 0.935 2.651) 2.963 5.983 ( 0.889 0.889 -3.602) 3.815 6.405 ( 1.130 1.130 0.740) 1.760 6.522 ( -2.474 -2.474 -1.220) 3.706 6.904 ( 0.424 0.424 2.568) 2.637 7.035 ( -0.525 -0.525 -1.692) 1.848 7.109 ( -0.142 -0.142 1.575) 1.588 7.217 ( -1.230 -1.230 -0.816) 1.922 7.371 ( 0.481 0.481 0.111) 0.689 7.428 ( -0.993 -0.993 -1.541) 2.084 16.504 ( 0.032 0.032 2.077) 2.077 16.607 ( 0.749 0.749 -2.171) 2.416 17.250 ( 0.557 0.557 -0.502) 0.934 17.283 ( -0.592 -0.592 -0.569) 1.013 17.661 ( -0.872 -0.872 3.298) 3.521 17.716 ( 0.331 0.331 5.327) 5.348 17.742 ( 0.917 0.917 -1.864) 2.271 18.087 ( -2.736 -2.736 -4.220) 5.725 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 1.100 -1.100 4.804) 5.050 0.809 ( 1.228 -1.228 -3.826) 4.202 1.054 ( -3.572 3.572 -4.353) 6.668 1.079 ( -3.106 3.106 2.657) 5.134 1.211 ( -0.590 0.590 1.357) 1.593 1.306 ( 1.525 -1.525 -4.887) 5.342 1.349 ( -4.223 4.223 -7.323) 9.449 1.671 ( 2.447 -2.447 5.229) 6.271 1.731 ( 5.747 -5.747 4.754) 9.416 1.875 ( 7.365 -7.365 -2.561) 10.726 2.479 ( -1.084 1.084 7.385) 7.543 2.495 ( -0.713 0.713 -6.762) 6.837 2.987 ( -4.933 4.933 2.707) 7.483 3.068 ( -1.892 1.892 -0.520) 2.726 3.825 ( -4.040 4.040 4.080) 7.021 3.965 ( -0.450 0.450 -0.222) 0.673 3.981 ( 1.673 -1.673 -3.671) 4.367 4.066 ( 3.972 -3.972 -3.100) 6.416 5.880 ( -1.605 1.605 1.747) 2.864 5.920 ( -0.052 0.052 -1.907) 1.908 6.423 ( -1.243 1.243 -0.753) 1.913 6.492 ( 1.998 -1.998 1.376) 3.143 6.965 ( -0.437 0.437 -2.777) 2.845 6.985 ( 0.511 -0.511 2.780) 2.873 7.148 ( -0.100 0.100 -1.874) 1.880 7.188 ( 1.588 -1.588 1.777) 2.864 7.377 ( -0.582 0.582 -0.440) 0.934 7.395 ( 0.178 -0.178 1.294) 1.318 16.553 ( -0.349 0.349 2.628) 2.673 16.558 ( -0.026 0.026 -2.753) 2.754 17.239 ( -1.006 1.006 0.467) 1.497 17.273 ( 0.440 -0.440 0.336) 0.707 17.686 ( -0.973 0.973 2.785) 3.107 17.736 ( 1.510 -1.510 -2.546) 3.323 17.854 ( -1.273 1.273 -7.013) 7.241 17.982 ( 4.612 -4.612 4.828) 8.115 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( -4.969 -0.192 -0.000) 4.973 0.893 ( 0.519 6.352 -0.000) 6.373 0.980 ( 1.096 -2.036 0.000) 2.312 1.093 ( -3.780 2.602 -0.000) 4.589 1.198 ( -0.474 3.100 -0.000) 3.136 1.220 ( -1.180 2.766 -0.000) 3.007 1.305 ( 5.022 3.958 0.000) 6.395 1.651 ( -6.365 -3.844 -0.000) 7.436 1.847 ( -5.630 9.041 -0.000) 10.651 2.019 ( -1.633 -11.700 0.000) 11.814 2.400 ( -5.301 -3.596 -0.000) 6.406 2.649 ( 3.987 5.653 -0.000) 6.917 2.857 ( 9.281 -7.178 0.000) 11.733 3.029 ( 6.381 -0.821 0.000) 6.434 3.795 ( -3.458 -5.774 0.000) 6.731 3.867 ( -0.018 2.307 -0.000) 2.307 3.991 ( 0.829 5.169 -0.000) 5.235 4.171 ( -0.929 5.612 -0.000) 5.689 5.768 ( 2.026 -0.113 0.000) 2.030 6.017 ( 1.295 0.659 0.000) 1.453 6.423 ( -0.351 2.063 -0.000) 2.092 6.510 ( -1.126 -3.596 0.000) 3.769 6.884 ( -0.094 0.907 -0.000) 0.912 7.045 ( -0.165 -0.908 0.000) 0.923 7.135 ( -1.992 1.701 -0.000) 2.619 7.220 ( -0.932 -1.343 0.000) 1.635 7.362 ( 0.940 -0.018 0.000) 0.940 7.426 ( -0.381 -2.375 0.000) 2.406 16.486 ( -0.268 0.228 -0.000) 0.352 16.612 ( 1.749 0.069 0.000) 1.750 17.238 ( 1.185 -1.995 0.000) 2.320 17.260 ( 0.481 0.292 0.000) 0.562 17.620 ( -0.232 -0.911 0.000) 0.940 17.727 ( -2.892 2.291 -0.000) 3.689 17.881 ( -3.847 7.977 -0.000) 8.857 18.087 ( -0.086 -4.584 0.000) 4.585 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( -0.000 -0.000 3.950) 3.950 0.829 ( -0.000 -0.000 -2.351) 2.351 1.114 ( -0.000 -0.000 6.728) 6.728 1.140 ( -0.000 -0.000 -0.833) 0.833 1.152 ( -0.000 -0.000 -0.819) 0.819 1.278 ( -0.000 -0.000 11.794) 11.794 1.388 ( -0.000 -0.000 -3.694) 3.694 1.443 ( -0.000 -0.000 5.815) 5.815 1.733 ( -0.000 -0.000 -6.013) 6.013 1.881 ( -0.000 -0.000 -11.367) 11.367 2.332 ( -0.000 -0.000 7.434) 7.434 2.670 ( -0.000 -0.000 -5.753) 5.753 3.095 ( -0.000 -0.000 0.322) 0.322 3.132 ( -0.000 -0.000 -1.065) 1.065 3.794 ( -0.000 -0.000 6.955) 6.955 3.892 ( -0.000 -0.000 1.790) 1.790 3.979 ( -0.000 -0.000 -1.422) 1.422 4.108 ( -0.000 -0.000 -5.024) 5.024 5.848 ( -0.000 -0.000 2.555) 2.555 6.009 ( -0.000 -0.000 -3.566) 3.566 6.423 ( -0.000 -0.000 0.994) 0.994 6.474 ( -0.000 -0.000 -0.899) 0.899 6.912 ( -0.000 -0.000 2.595) 2.595 7.023 ( -0.000 -0.000 -1.665) 1.665 7.105 ( -0.000 -0.000 1.778) 1.778 7.186 ( -0.000 -0.000 -1.119) 1.119 7.381 ( -0.000 -0.000 0.128) 0.128 7.405 ( -0.000 -0.000 -0.854) 0.854 16.507 ( -0.000 -0.000 1.869) 1.869 16.623 ( -0.000 -0.000 -2.567) 2.567 17.263 ( -0.000 -0.000 -0.140) 0.140 17.268 ( -0.000 -0.000 -0.398) 0.398 17.642 ( -0.000 -0.000 2.601) 2.601 17.723 ( -0.000 -0.000 6.155) 6.155 17.762 ( -0.000 -0.000 -1.933) 1.933 18.028 ( -0.000 -0.000 -5.326) 5.326 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( -2.201 2.201 -0.000) 3.113 0.939 ( -3.185 3.185 -0.000) 4.504 0.953 ( 1.778 -1.778 0.000) 2.515 1.096 ( 0.239 -0.239 0.000) 0.337 1.234 ( -1.976 1.976 -0.000) 2.794 1.348 ( -5.204 5.204 -0.000) 7.359 1.410 ( -1.833 1.833 -0.000) 2.592 1.433 ( -0.282 0.282 -0.000) 0.398 1.860 ( 5.749 -5.749 0.000) 8.131 1.914 ( -5.983 5.983 -0.000) 8.462 2.299 ( -1.199 1.199 -0.000) 1.695 2.755 ( -1.204 1.204 -0.000) 1.703 2.881 ( 9.432 -9.432 0.000) 13.339 3.094 ( 2.324 -2.324 0.000) 3.287 3.686 ( 1.720 -1.720 0.000) 2.432 3.889 ( -0.992 0.992 -0.000) 1.402 4.060 ( -2.353 2.353 -0.000) 3.328 4.220 ( -3.043 3.043 -0.000) 4.303 5.789 ( 1.061 -1.061 0.000) 1.501 6.044 ( 0.222 -0.222 0.000) 0.314 6.421 ( 0.086 -0.086 0.000) 0.121 6.477 ( -0.195 0.195 -0.000) 0.276 6.892 ( -0.493 0.493 -0.000) 0.697 7.034 ( 0.366 -0.366 0.000) 0.518 7.132 ( -1.961 1.961 -0.000) 2.773 7.190 ( 0.313 -0.313 0.000) 0.443 7.372 ( 0.496 -0.496 0.000) 0.701 7.396 ( 0.981 -0.981 0.000) 1.388 16.487 ( -0.039 0.039 -0.000) 0.055 16.631 ( 0.943 -0.943 0.000) 1.334 17.227 ( 1.567 -1.567 0.000) 2.216 17.270 ( -0.137 0.137 -0.000) 0.193 17.609 ( 0.378 -0.378 0.000) 0.535 17.720 ( -2.527 2.527 -0.000) 3.573 17.924 ( -6.917 6.917 -0.000) 9.782 18.036 ( 2.404 -2.404 0.000) 3.400 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -2.992 -0.507 2.314) 3.816 0.913 ( -1.002 -0.923 4.459) 4.662 0.982 ( -0.609 -0.087 1.291) 1.430 1.127 ( -1.127 -3.413 2.907) 4.623 1.153 ( 1.742 3.561 1.554) 4.258 1.244 ( 4.755 4.989 1.913) 7.152 1.482 ( -1.101 3.918 -6.754) 7.885 1.562 ( -0.539 -3.538 4.159) 5.487 1.991 ( -7.168 -7.108 -9.210) 13.665 2.253 ( -7.835 4.939 0.972) 9.313 2.348 ( 3.091 -4.954 1.818) 6.115 2.450 ( 1.236 -5.592 -0.949) 5.805 2.727 ( 5.864 6.928 -2.143) 9.326 2.899 ( 4.733 2.255 1.504) 5.455 3.681 ( 0.118 -7.826 -0.521) 7.844 3.953 ( -0.883 1.471 0.609) 1.820 4.046 ( 1.205 3.332 0.060) 3.543 4.310 ( -2.573 6.153 3.186) 7.391 5.783 ( 0.199 1.731 -2.179) 2.790 5.960 ( 1.290 1.102 4.115) 4.451 6.420 ( -0.162 -4.271 0.773) 4.344 6.514 ( -0.654 3.160 -1.679) 3.638 6.939 ( -0.253 1.017 -2.606) 2.809 7.006 ( 0.103 -1.139 1.754) 2.094 7.204 ( -1.210 -1.610 0.666) 2.121 7.219 ( -1.110 1.409 -1.084) 2.096 7.336 ( 1.338 -1.245 -1.195) 2.183 7.363 ( 0.479 -2.431 0.554) 2.539 16.511 ( -0.409 -0.325 -1.109) 1.226 16.576 ( 0.888 -0.148 0.094) 0.905 17.198 ( 0.085 -0.705 -0.267) 0.758 17.258 ( 0.762 0.798 0.062) 1.105 17.612 ( 0.278 -2.011 -1.695) 2.644 17.801 ( -0.668 0.653 0.309) 0.984 17.943 ( 0.048 -5.563 2.651) 6.163 18.181 ( -4.411 12.796 1.173) 13.586 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -2.369 2.369 -0.235) 3.358 0.858 ( 0.551 -0.551 7.495) 7.535 1.023 ( -0.250 0.250 -0.289) 0.457 1.054 ( 1.763 -1.763 3.642) 4.414 1.239 ( -0.269 0.269 1.409) 1.460 1.358 ( 1.788 -1.788 6.633) 7.099 1.418 ( -0.563 0.563 1.747) 1.920 1.643 ( -2.455 2.455 -7.472) 8.239 1.768 ( -1.106 1.106 -8.584) 8.726 2.193 ( -2.618 2.618 4.759) 6.029 2.376 ( 10.694 -10.694 2.604) 15.346 2.387 ( -5.531 5.531 -5.967) 9.838 2.864 ( -2.384 2.384 -1.303) 3.614 2.987 ( 2.198 -2.198 0.302) 3.123 3.586 ( 4.323 -4.323 -1.747) 6.358 3.954 ( -1.263 1.263 0.309) 1.813 4.104 ( -0.626 0.626 1.998) 2.185 4.345 ( -4.674 4.674 3.730) 7.590 5.803 ( -0.977 0.977 -1.616) 2.126 5.995 ( 0.024 -0.024 3.676) 3.676 6.371 ( 1.850 -1.850 0.476) 2.659 6.540 ( -1.947 1.947 -1.732) 3.253 6.946 ( -0.618 0.618 -2.549) 2.695 6.995 ( 0.585 -0.585 1.710) 1.900 7.166 ( 0.373 -0.373 0.827) 0.980 7.221 ( -1.418 1.418 -1.125) 2.299 7.339 ( 1.761 -1.761 -1.129) 2.735 7.342 ( 1.410 -1.410 -0.036) 1.994 16.503 ( 0.027 -0.027 -1.182) 1.182 16.583 ( 0.873 -0.873 0.473) 1.322 17.191 ( 0.292 -0.292 -0.277) 0.497 17.278 ( -0.135 0.135 -0.293) 0.350 17.595 ( 1.092 -1.092 -1.283) 2.008 17.801 ( -0.541 0.541 -0.350) 0.841 17.878 ( 2.963 -2.963 3.257) 5.307 18.272 ( -10.256 10.256 1.590) 14.591 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 1.915 -1.915 11.781) 12.088 0.637 ( 3.778 -3.778 10.926) 12.162 0.921 ( -0.635 0.635 3.234) 3.357 0.959 ( 1.825 -1.825 2.440) 3.552 1.190 ( 1.369 -1.369 9.003) 9.208 1.294 ( -1.207 1.207 -0.981) 1.969 1.435 ( -0.609 0.609 0.352) 0.930 1.476 ( 5.468 -5.468 6.392) 10.032 2.060 ( 2.229 -2.229 3.875) 4.996 2.106 ( -3.139 3.139 -12.730) 13.482 2.286 ( 4.481 -4.481 -18.100) 19.177 2.745 ( -5.533 5.533 -1.383) 7.946 2.894 ( 1.383 -1.383 0.244) 1.971 3.104 ( -9.438 9.438 0.611) 13.362 3.447 ( 4.089 -4.089 -1.987) 6.115 3.922 ( -0.009 0.009 5.341) 5.341 4.015 ( 1.928 -1.928 4.214) 5.019 4.394 ( -2.633 2.633 5.361) 6.527 5.872 ( -1.366 1.366 3.812) 4.274 5.944 ( -1.217 1.217 -0.254) 1.740 6.285 ( 1.490 -1.490 0.780) 2.247 6.681 ( -1.776 1.776 -3.609) 4.397 6.927 ( 0.099 -0.099 2.751) 2.754 7.031 ( -0.412 0.412 -2.941) 2.998 7.133 ( 0.219 -0.219 0.935) 0.985 7.231 ( 2.136 -2.136 -0.245) 3.030 7.304 ( 0.841 -0.841 -0.761) 1.412 7.316 ( 1.802 -1.802 -3.938) 4.690 16.521 ( 0.282 -0.282 -0.892) 0.978 16.545 ( 0.894 -0.894 -0.155) 1.273 17.214 ( -1.114 1.114 -0.016) 1.575 17.287 ( 0.102 -0.102 -0.433) 0.456 17.567 ( 1.343 -1.343 -0.745) 2.040 17.723 ( 1.318 -1.318 2.524) 3.138 17.762 ( 2.040 -2.040 0.827) 3.001 18.623 ( -10.235 10.235 4.181) 15.066 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( -9.751 0.000 -0.000) 9.751 0.763 ( -9.737 0.000 -0.000) 9.737 0.891 ( -2.495 0.000 -0.000) 2.495 1.061 ( -3.010 0.000 -0.000) 3.010 1.171 ( -11.030 0.000 -0.000) 11.030 1.192 ( 1.250 -0.000 0.000) 1.250 1.308 ( 4.700 -0.000 0.000) 4.700 1.582 ( -3.925 0.000 -0.000) 3.925 2.192 ( -8.572 0.000 -0.000) 8.572 2.338 ( 12.531 -0.000 0.000) 12.531 2.372 ( 8.816 -0.000 0.000) 8.816 2.688 ( 6.151 -0.000 0.000) 6.151 2.724 ( 4.841 -0.000 0.000) 4.841 2.770 ( -2.624 0.000 -0.000) 2.624 3.781 ( -4.492 0.000 -0.000) 4.492 3.868 ( -3.789 0.000 -0.000) 3.789 4.028 ( -10.279 0.000 -0.000) 10.279 4.056 ( 8.169 -0.000 0.000) 8.169 5.712 ( 0.582 -0.000 0.000) 0.582 5.986 ( 0.396 -0.000 0.000) 0.396 6.358 ( -3.523 0.000 -0.000) 3.523 6.647 ( 5.069 -0.000 0.000) 5.069 6.860 ( -1.307 0.000 -0.000) 1.307 7.074 ( 1.108 -0.000 0.000) 1.108 7.162 ( -1.436 0.000 -0.000) 1.436 7.245 ( -0.178 0.000 -0.000) 0.178 7.333 ( -0.245 0.000 -0.000) 0.245 7.502 ( 3.181 -0.000 0.000) 3.181 16.518 ( 0.281 -0.000 0.000) 0.281 16.535 ( -0.734 0.000 -0.000) 0.734 17.235 ( 1.426 -0.000 0.000) 1.426 17.241 ( -0.007 0.000 -0.000) 0.007 17.659 ( 1.617 -0.000 0.000) 1.617 17.762 ( -2.287 0.000 -0.000) 2.287 17.777 ( -8.299 0.000 -0.000) 8.299 18.207 ( 5.223 -0.000 0.000) 5.223 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.186 -0.000 13.053) 13.054 0.625 ( 6.487 -0.000 11.882) 13.537 0.928 ( -0.016 -0.000 4.322) 4.322 0.935 ( 0.120 -0.000 2.745) 2.748 1.174 ( 3.181 -0.000 13.663) 14.029 1.313 ( -1.253 0.000 -1.670) 2.088 1.398 ( 6.532 -0.000 3.251) 7.296 1.451 ( -1.266 0.000 -0.058) 1.267 2.038 ( 3.386 -0.000 4.332) 5.498 2.166 ( -1.281 0.000 -15.941) 15.993 2.208 ( 3.264 0.000 -15.610) 15.948 2.833 ( -3.255 0.000 -0.399) 3.280 2.849 ( -1.573 -0.000 0.229) 1.590 3.214 ( -13.882 0.000 -2.869) 14.176 3.408 ( 5.029 0.000 -1.649) 5.292 3.920 ( -0.473 -0.000 6.844) 6.860 3.989 ( 4.044 -0.000 3.844) 5.579 4.421 ( -2.596 -0.000 5.385) 5.978 5.888 ( -1.005 -0.000 5.211) 5.307 5.957 ( -3.235 0.000 -1.048) 3.401 6.270 ( 1.732 -0.000 0.764) 1.893 6.700 ( -1.861 0.000 -3.760) 4.196 6.927 ( -0.270 -0.000 2.544) 2.558 7.035 ( -0.443 0.000 -2.933) 2.966 7.140 ( 1.113 -0.000 0.837) 1.392 7.191 ( 4.109 0.000 -0.663) 4.162 7.294 ( 0.822 0.000 -0.846) 1.180 7.301 ( 1.653 0.000 -2.584) 3.068 16.515 ( 0.057 0.000 -0.489) 0.493 16.537 ( 1.749 0.000 -0.721) 1.892 17.231 ( -1.434 -0.000 0.179) 1.446 17.281 ( -0.681 0.000 -0.310) 0.748 17.553 ( 1.294 0.000 -0.405) 1.356 17.721 ( 2.521 -0.000 1.843) 3.123 17.728 ( 2.645 -0.000 1.128) 2.876 18.737 ( -12.847 -0.000 3.042) 13.202 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 2.032 -0.000 7.826) 8.086 0.903 ( -1.630 0.000 -0.227) 1.646 1.027 ( 0.803 -0.000 4.363) 4.437 1.106 ( 4.027 -0.000 5.898) 7.142 1.158 ( -2.851 0.000 -1.972) 3.466 1.180 ( -5.298 0.000 0.644) 5.337 1.493 ( -5.353 0.000 -9.152) 10.603 1.569 ( 5.301 -0.000 6.754) 8.586 2.081 ( 6.093 0.000 -14.447) 15.679 2.275 ( 11.658 -0.000 7.295) 13.752 2.335 ( 3.601 -0.000 3.225) 4.834 2.518 ( -5.012 0.000 -5.211) 7.231 2.606 ( -9.275 0.000 -3.116) 9.784 2.852 ( -4.110 -0.000 2.672) 4.903 3.681 ( 8.410 -0.000 0.004) 8.410 3.965 ( -2.831 -0.000 3.365) 4.398 4.029 ( -2.223 0.000 -2.503) 3.347 4.338 ( -6.381 -0.000 3.168) 7.124 5.782 ( -2.710 0.000 -2.202) 3.492 5.945 ( -0.970 -0.000 4.354) 4.460 6.422 ( 4.776 -0.000 0.941) 4.868 6.521 ( -3.464 0.000 -1.941) 3.971 6.941 ( -1.097 0.000 -2.627) 2.847 7.005 ( 1.264 -0.000 1.760) 2.167 7.220 ( 1.362 -0.000 0.575) 1.478 7.230 ( -1.064 0.000 -0.869) 1.374 7.320 ( 1.713 0.000 -1.454) 2.247 7.358 ( 2.663 -0.000 0.617) 2.733 16.517 ( 0.516 0.000 -0.756) 0.915 16.566 ( 0.016 0.000 -0.553) 0.554 17.199 ( 0.209 0.000 -0.182) 0.277 17.247 ( -0.663 -0.000 0.204) 0.693 17.609 ( 2.271 0.000 -1.692) 2.832 17.807 ( -0.094 -0.000 0.597) 0.604 17.944 ( 5.883 -0.000 2.179) 6.273 18.227 ( -13.891 0.000 1.462) 13.968 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 0.961 -2.185 -4.405) 5.010 0.781 ( -0.961 -2.185 4.405) 5.010 1.108 ( -1.273 2.334 -1.906) 3.271 1.108 ( 1.273 2.334 1.906) 3.271 1.241 ( 2.373 2.997 -5.982) 7.099 1.241 ( -2.373 2.997 5.982) 7.099 1.503 ( -8.146 1.149 -9.458) 12.535 1.503 ( 8.146 1.149 9.458) 12.535 1.759 ( 1.540 -9.981 -7.924) 12.837 1.759 ( -1.540 -9.981 7.924) 12.837 2.497 ( 0.534 1.208 -8.044) 8.152 2.497 ( -0.534 1.208 8.044) 8.152 3.062 ( 1.249 4.529 -1.518) 4.937 3.062 ( -1.249 4.529 1.518) 4.937 3.909 ( 3.881 1.767 -4.370) 6.105 3.909 ( -3.881 1.767 4.370) 6.105 4.004 ( 0.100 -2.799 -5.619) 6.278 4.004 ( -0.100 -2.799 5.619) 6.278 5.909 ( 0.415 1.228 -4.277) 4.469 5.909 ( -0.415 1.228 4.277) 4.469 6.453 ( -1.438 -0.460 -1.343) 2.021 6.453 ( 1.438 -0.460 1.343) 2.021 6.974 ( -0.507 -0.057 -2.879) 2.923 6.974 ( 0.507 -0.057 2.879) 2.923 7.161 ( -1.101 -1.013 -1.976) 2.479 7.161 ( 1.101 -1.013 1.976) 2.479 7.388 ( -0.490 0.107 -0.742) 0.896 7.388 ( 0.490 0.107 0.742) 0.896 16.558 ( 0.131 0.218 -2.837) 2.848 16.558 ( -0.131 0.218 2.837) 2.848 17.259 ( -0.834 0.363 -0.043) 0.911 17.259 ( 0.834 0.363 0.043) 0.911 17.707 ( 1.154 -0.151 -2.952) 3.173 17.707 ( -1.154 -0.151 2.952) 3.173 17.901 ( -3.331 -1.912 -6.794) 7.805 17.901 ( 3.331 -1.912 6.794) 7.805 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( -3.926 1.358 -0.000) 4.154 0.883 ( 0.282 6.759 -0.000) 6.765 0.977 ( -1.111 2.205 -0.000) 2.469 1.164 ( 4.413 4.631 -0.000) 6.397 1.175 ( -3.415 2.245 -0.000) 4.087 1.235 ( 1.064 -1.434 0.000) 1.786 1.243 ( -0.998 0.612 -0.000) 1.170 1.703 ( -0.426 3.253 -0.000) 3.281 2.054 ( -13.188 5.693 -0.000) 14.364 2.059 ( -2.006 -12.680 0.000) 12.837 2.494 ( -3.917 -6.024 0.000) 7.186 2.541 ( 7.415 6.830 0.000) 10.082 2.682 ( 7.508 -8.814 0.000) 11.578 2.890 ( 6.311 0.685 0.000) 6.348 3.856 ( -2.238 -8.455 0.000) 8.746 3.874 ( -0.747 4.083 -0.000) 4.151 3.964 ( 1.700 4.798 -0.000) 5.090 4.198 ( -1.498 7.875 -0.000) 8.016 5.731 ( 1.443 0.639 0.000) 1.578 5.994 ( 0.911 0.427 0.000) 1.006 6.429 ( -0.175 3.217 -0.000) 3.222 6.531 ( -0.851 -5.041 0.000) 5.113 6.886 ( -0.061 1.191 -0.000) 1.193 7.048 ( -0.125 -1.192 0.000) 1.199 7.173 ( -1.600 1.657 -0.000) 2.303 7.237 ( -0.629 -0.973 0.000) 1.159 7.341 ( 0.946 -0.314 0.000) 0.997 7.432 ( -0.212 -3.184 0.000) 3.191 16.498 ( -0.873 0.084 -0.000) 0.877 16.575 ( 1.799 0.347 0.000) 1.832 17.218 ( 0.758 -1.509 0.000) 1.688 17.249 ( 0.498 0.346 0.000) 0.606 17.624 ( -0.106 -1.520 0.000) 1.523 17.779 ( -1.993 1.736 -0.000) 2.643 17.950 ( -2.675 10.784 -0.000) 11.111 18.090 ( -0.173 -5.754 0.000) 5.757 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -5.102 0.939 -0.000) 5.187 0.947 ( -1.153 -0.741 -0.000) 1.371 0.981 ( -0.476 3.016 -0.000) 3.053 1.110 ( -2.111 -1.164 -0.000) 2.411 1.248 ( 0.634 1.925 -0.000) 2.027 1.336 ( 1.333 8.132 -0.000) 8.240 1.392 ( 4.283 4.049 0.000) 5.894 1.567 ( -8.033 -4.018 -0.000) 8.982 1.796 ( 0.592 -10.394 0.000) 10.411 2.056 ( -8.505 11.151 -0.000) 14.025 2.334 ( -2.022 -2.948 0.000) 3.575 2.670 ( 11.019 -11.112 0.000) 15.649 2.758 ( 1.044 4.936 -0.000) 5.045 3.017 ( 5.284 -0.603 0.000) 5.319 3.671 ( -0.087 -6.132 0.000) 6.133 3.912 ( -1.367 2.192 -0.000) 2.583 4.082 ( 0.193 3.563 -0.000) 3.568 4.284 ( -3.297 5.483 -0.000) 6.398 5.769 ( 0.792 0.340 0.000) 0.862 6.031 ( 1.006 0.657 0.000) 1.202 6.421 ( -0.215 -2.435 0.000) 2.445 6.487 ( -0.574 1.546 -0.000) 1.649 6.901 ( -0.410 0.812 -0.000) 0.910 7.028 ( 0.223 -0.809 0.000) 0.839 7.172 ( -1.922 1.890 -0.000) 2.696 7.193 ( -0.609 -1.230 0.000) 1.373 7.354 ( 1.288 -0.782 0.000) 1.507 7.381 ( 0.622 -2.167 0.000) 2.255 16.489 ( -0.227 0.063 -0.000) 0.235 16.606 ( 1.461 -0.649 0.000) 1.599 17.203 ( 0.806 -1.318 0.000) 1.545 17.268 ( 0.286 0.471 -0.000) 0.551 17.601 ( 0.406 -1.012 0.000) 1.091 17.769 ( -2.177 1.768 -0.000) 2.805 17.995 ( 1.628 -4.510 0.000) 4.795 18.071 ( -7.312 10.725 -0.000) 12.980 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( -0.923 0.387 6.561) 6.637 0.889 ( -3.535 -1.689 6.207) 7.340 0.990 ( 1.675 0.659 2.666) 3.216 1.047 ( 0.530 -3.269 3.545) 4.852 1.216 ( 1.522 2.286 0.329) 2.766 1.313 ( 2.438 1.255 2.944) 4.023 1.451 ( -2.121 -2.286 3.304) 4.543 1.626 ( 1.943 5.207 -6.605) 8.632 1.862 ( -5.833 -5.453 -10.472) 13.169 2.163 ( 8.944 -10.284 0.277) 13.632 2.220 ( 0.041 -4.939 3.402) 5.997 2.541 ( -8.667 8.898 -3.971) 13.040 2.863 ( 3.995 5.005 -1.445) 6.565 2.951 ( 0.041 3.707 -0.244) 3.715 3.527 ( 1.655 -7.029 -1.008) 7.292 3.984 ( -1.767 1.562 2.001) 3.093 4.092 ( 1.594 1.039 1.648) 2.517 4.422 ( -2.860 4.911 3.780) 6.825 5.831 ( -1.669 3.047 -1.146) 3.658 5.984 ( 0.984 1.136 3.868) 4.150 6.346 ( 0.778 -3.087 0.593) 3.239 6.571 ( -1.108 2.465 -2.249) 3.516 6.956 ( -0.378 0.728 -2.549) 2.678 6.986 ( 0.319 -0.808 1.666) 1.879 7.172 ( -0.879 -1.506 0.720) 1.887 7.242 ( -0.531 0.836 -0.672) 1.196 7.297 ( 2.117 -2.645 -1.535) 3.720 7.319 ( 0.865 -1.914 -0.233) 2.114 16.505 ( -0.213 -0.198 -0.820) 0.870 16.563 ( 0.954 -1.131 -0.280) 1.506 17.196 ( -0.691 0.488 -0.045) 0.847 17.272 ( 0.660 0.625 -0.220) 0.935 17.577 ( 0.677 -1.470 -0.909) 1.857 17.798 ( 0.618 -0.823 0.286) 1.069 17.841 ( 0.772 -4.482 2.130) 5.022 18.448 ( -6.711 13.321 2.074) 15.059 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( -1.926 0.000 -0.000) 1.926 0.881 ( -6.331 0.000 -0.000) 6.331 1.013 ( -8.578 0.000 -0.000) 8.578 1.091 ( 0.011 -0.000 0.000) 0.011 1.210 ( -3.166 0.000 -0.000) 3.166 1.228 ( 2.837 -0.000 0.000) 2.837 1.254 ( 1.101 -0.000 0.000) 1.101 1.705 ( -5.296 0.000 -0.000) 5.296 2.083 ( 12.740 -0.000 0.000) 12.740 2.283 ( -1.375 0.000 -0.000) 1.375 2.375 ( -9.692 0.000 -0.000) 9.692 2.552 ( 7.305 -0.000 0.000) 7.305 2.583 ( 9.156 -0.000 0.000) 9.156 2.822 ( -2.521 0.000 -0.000) 2.521 3.878 ( 9.489 -0.000 0.000) 9.489 3.888 ( -5.851 0.000 -0.000) 5.851 3.940 ( -3.454 0.000 -0.000) 3.454 4.216 ( -8.544 0.000 -0.000) 8.544 5.716 ( -1.078 0.000 -0.000) 1.078 5.984 ( -0.252 0.000 -0.000) 0.252 6.430 ( -3.625 0.000 -0.000) 3.625 6.540 ( 5.520 -0.000 0.000) 5.520 6.886 ( -1.292 0.000 -0.000) 1.292 7.050 ( 1.292 -0.000 0.000) 1.292 7.191 ( -1.448 0.000 -0.000) 1.448 7.243 ( 0.469 -0.000 0.000) 0.469 7.331 ( 0.574 -0.000 0.000) 0.574 7.434 ( 3.505 -0.000 0.000) 3.505 16.512 ( 0.268 -0.000 0.000) 0.268 16.551 ( -0.750 0.000 -0.000) 0.750 17.210 ( 1.018 -0.000 0.000) 1.018 17.243 ( -0.198 0.000 -0.000) 0.198 17.625 ( 1.753 -0.000 0.000) 1.753 17.799 ( -1.326 0.000 -0.000) 1.326 17.978 ( -11.802 0.000 -0.000) 11.802 18.092 ( 6.091 -0.000 0.000) 6.091 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -0.000 -0.000 12.951) 12.951 0.553 ( -0.000 -0.000 12.951) 12.951 0.933 ( -0.000 -0.000 4.217) 4.217 0.933 ( -0.000 -0.000 4.217) 4.217 1.129 ( -0.000 -0.000 24.069) 24.069 1.328 ( 0.000 0.000 -3.027) 3.027 1.328 ( 0.000 0.000 -3.027) 3.027 1.464 ( 0.000 0.000 -0.276) 0.276 2.003 ( -0.000 -0.000 4.845) 4.845 2.175 ( 0.000 0.000 -15.995) 15.995 2.175 ( 0.000 0.000 -15.995) 15.995 2.866 ( -0.000 -0.000 0.477) 0.477 2.866 ( -0.000 -0.000 0.477) 0.477 3.355 ( 0.000 0.000 -1.379) 1.379 3.390 ( 0.000 0.000 -9.910) 9.910 3.925 ( -0.000 -0.000 7.136) 7.136 3.925 ( -0.000 -0.000 7.136) 7.136 4.447 ( -0.000 -0.000 5.342) 5.342 5.899 ( -0.000 -0.000 5.208) 5.208 5.997 ( 0.000 0.000 -0.728) 0.728 6.253 ( -0.000 -0.000 0.727) 0.727 6.719 ( 0.000 0.000 -3.903) 3.903 6.936 ( -0.000 -0.000 1.714) 1.714 7.040 ( 0.000 0.000 -2.948) 2.948 7.128 ( -0.000 -0.000 0.708) 0.708 7.128 ( -0.000 -0.000 0.708) 0.708 7.286 ( 0.000 0.000 -1.007) 1.007 7.286 ( 0.000 0.000 -1.007) 1.007 16.515 ( 0.000 0.000 -0.548) 0.548 16.515 ( 0.000 0.000 -0.548) 0.548 17.250 ( -0.000 -0.000 0.173) 0.173 17.288 ( 0.000 0.000 -0.394) 0.394 17.540 ( 0.000 0.000 -0.102) 0.102 17.695 ( -0.000 -0.000 1.629) 1.629 17.695 ( -0.000 -0.000 1.629) 1.629 18.883 ( 0.000 0.000 -0.096) 0.096 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 1.153 -0.000 11.201) 11.260 0.931 ( 0.046 -0.000 0.385) 0.388 0.995 ( 4.328 -0.000 8.202) 9.274 1.021 ( 0.040 -0.000 4.225) 4.225 1.201 ( -1.856 0.000 -1.444) 2.351 1.281 ( -3.195 -0.000 0.499) 3.234 1.479 ( 3.011 -0.000 4.403) 5.334 1.601 ( -4.697 0.000 -6.280) 7.842 1.955 ( 5.750 0.000 -15.506) 16.538 2.034 ( 11.744 -0.000 3.750) 12.329 2.222 ( 6.002 -0.000 3.027) 6.722 2.681 ( -8.603 0.000 -2.558) 8.975 2.763 ( -5.796 0.000 -2.216) 6.205 2.958 ( -6.847 0.000 -0.753) 6.888 3.513 ( 7.937 -0.000 -0.710) 7.969 4.012 ( -1.887 -0.000 3.791) 4.234 4.064 ( -0.882 -0.000 0.407) 0.971 4.452 ( -4.934 -0.000 3.842) 6.254 5.853 ( -4.267 0.000 -1.254) 4.447 5.970 ( -1.345 -0.000 4.280) 4.486 6.338 ( 3.538 -0.000 0.646) 3.596 6.583 ( -2.643 0.000 -2.465) 3.614 6.960 ( -0.789 0.000 -2.619) 2.736 6.982 ( 0.906 -0.000 1.704) 1.930 7.188 ( 1.756 -0.000 0.698) 1.890 7.241 ( 0.626 -0.000 0.003) 0.626 7.274 ( 2.164 0.000 -2.191) 3.080 7.310 ( 2.070 -0.000 -0.251) 2.085 16.509 ( 0.282 0.000 -0.465) 0.543 16.552 ( 1.311 0.000 -0.794) 1.532 17.207 ( -0.996 0.000 0.021) 0.996 17.262 ( -0.736 0.000 -0.083) 0.741 17.570 ( 1.619 0.000 -0.743) 1.782 17.791 ( 1.648 -0.000 0.483) 1.717 17.835 ( 4.874 -0.000 1.683) 5.156 18.518 ( -14.630 -0.000 2.098) 14.780 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 -4.304) 4.304 0.757 ( 0.000 0.000 4.304) 4.304 1.136 ( 0.000 0.000 -0.445) 0.445 1.136 ( -0.000 -0.000 0.445) 0.445 1.271 ( 0.000 0.000 -7.135) 7.135 1.271 ( 0.000 0.000 7.135) 7.135 1.582 ( 0.000 0.000 -15.606) 15.606 1.582 ( 0.000 0.000 15.606) 15.606 1.587 ( -0.000 -0.000 -7.324) 7.324 1.587 ( -0.000 -0.000 7.324) 7.324 2.511 ( -0.000 -0.000 -8.691) 8.691 2.511 ( -0.000 -0.000 8.691) 8.691 3.109 ( -0.000 -0.000 -0.961) 0.961 3.109 ( -0.000 -0.000 0.961) 0.961 3.938 ( -0.000 -0.000 -2.287) 2.287 3.938 ( 0.000 0.000 2.287) 2.287 3.964 ( -0.000 -0.000 -8.110) 8.110 3.964 ( 0.000 0.000 8.110) 8.110 5.922 ( -0.000 -0.000 -4.188) 4.188 5.922 ( -0.000 -0.000 4.188) 4.188 6.449 ( 0.000 0.000 -1.334) 1.334 6.449 ( -0.000 -0.000 1.334) 1.334 6.974 ( -0.000 -0.000 -2.875) 2.875 6.974 ( -0.000 -0.000 2.875) 2.875 7.150 ( 0.000 0.000 -2.135) 2.135 7.150 ( 0.000 0.000 2.135) 2.135 7.388 ( -0.000 -0.000 -0.603) 0.603 7.388 ( 0.000 0.000 0.603) 0.603 16.560 ( 0.000 0.000 -2.995) 2.995 16.560 ( 0.000 0.000 2.995) 2.995 17.262 ( -0.000 -0.000 -0.134) 0.134 17.262 ( -0.000 -0.000 0.134) 0.134 17.706 ( -0.000 -0.000 -3.121) 3.121 17.706 ( -0.000 -0.000 3.121) 3.121 17.881 ( -0.000 -0.000 -7.979) 7.979 17.881 ( -0.000 -0.000 7.979) 7.979 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -4.902 0.790 -0.000) 4.966 0.972 ( 0.755 2.463 -0.000) 2.576 0.998 ( -4.011 0.586 -0.000) 4.054 1.162 ( -2.429 -3.413 0.000) 4.189 1.218 ( 1.946 0.840 0.000) 2.120 1.280 ( 6.361 5.115 0.000) 8.163 1.318 ( 0.561 6.786 -0.000) 6.809 1.687 ( -3.866 -3.168 -0.000) 4.998 1.816 ( -1.881 -11.439 0.000) 11.593 2.253 ( -10.908 12.257 -0.000) 16.408 2.369 ( -1.197 -6.346 0.000) 6.458 2.472 ( 7.850 -11.834 0.000) 14.201 2.696 ( 5.836 8.145 -0.000) 10.021 2.911 ( 4.091 1.291 0.000) 4.290 3.680 ( -0.541 -8.791 0.000) 8.808 3.948 ( -2.247 3.226 -0.000) 3.932 4.055 ( 2.293 3.941 -0.000) 4.559 4.344 ( -2.460 6.710 -0.000) 7.147 5.759 ( 0.173 2.211 -0.000) 2.218 6.009 ( 1.080 0.994 0.000) 1.468 6.428 ( -0.397 -4.275 0.000) 4.293 6.496 ( -0.307 2.692 -0.000) 2.710 6.908 ( -0.236 1.022 -0.000) 1.049 7.025 ( 0.100 -1.137 0.000) 1.141 7.205 ( -1.275 1.298 -0.000) 1.820 7.212 ( -1.065 -1.301 0.000) 1.681 7.325 ( 1.498 -1.408 0.000) 2.055 7.370 ( 0.416 -2.994 0.000) 3.023 16.498 ( -0.630 -0.071 -0.000) 0.634 16.576 ( 1.446 -0.377 0.000) 1.494 17.196 ( -0.010 -0.606 0.000) 0.606 17.258 ( 0.650 0.567 0.000) 0.863 17.594 ( 0.272 -1.451 0.000) 1.477 17.802 ( -1.081 0.541 -0.000) 1.209 17.974 ( 0.568 -5.788 0.000) 5.815 18.195 ( -4.681 13.531 -0.000) 14.318 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -3.575 3.575 -0.000) 5.056 0.961 ( -2.121 2.121 -0.000) 2.999 1.019 ( -0.383 0.383 -0.000) 0.542 1.078 ( 1.063 -1.063 0.000) 1.503 1.265 ( 0.381 -0.381 0.000) 0.538 1.447 ( -0.420 0.420 -0.000) 0.595 1.494 ( -2.345 2.345 -0.000) 3.317 1.505 ( -2.528 2.528 -0.000) 3.575 1.625 ( 5.539 -5.539 0.000) 7.833 2.279 ( -11.020 11.020 -0.000) 15.585 2.286 ( 1.833 -1.833 0.000) 2.593 2.433 ( 12.070 -12.070 0.000) 17.069 2.837 ( -2.794 2.794 -0.000) 3.951 2.990 ( 2.396 -2.396 0.000) 3.388 3.567 ( 3.918 -3.918 0.000) 5.541 3.956 ( -2.263 2.263 -0.000) 3.201 4.125 ( -0.639 0.639 -0.000) 0.903 4.386 ( -4.675 4.675 -0.000) 6.612 5.785 ( -1.335 1.335 -0.000) 1.889 6.039 ( 0.008 -0.008 0.000) 0.011 6.376 ( 1.762 -1.762 0.000) 2.492 6.522 ( -1.584 1.584 -0.000) 2.240 6.916 ( -0.624 0.624 -0.000) 0.883 7.014 ( 0.601 -0.601 0.000) 0.850 7.175 ( 0.412 -0.412 0.000) 0.583 7.208 ( -1.551 1.551 -0.000) 2.194 7.328 ( 1.879 -1.879 0.000) 2.657 7.342 ( 1.617 -1.617 0.000) 2.287 16.490 ( -0.127 0.127 -0.000) 0.179 16.587 ( 1.269 -1.269 0.000) 1.795 17.188 ( 0.151 -0.151 0.000) 0.214 17.275 ( -0.095 0.095 -0.000) 0.134 17.582 ( 0.866 -0.866 0.000) 1.225 17.795 ( -0.818 0.818 -0.000) 1.157 17.914 ( 3.411 -3.411 0.000) 4.824 18.290 ( -10.642 10.642 -0.000) 15.050 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 0.347 -0.347 7.112) 7.129 0.848 ( 0.925 -0.925 11.473) 11.547 1.004 ( -0.033 0.033 2.918) 2.918 1.011 ( 0.007 -0.007 2.182) 2.182 1.248 ( -0.681 0.681 0.391) 1.040 1.305 ( 0.776 -0.776 3.854) 4.007 1.443 ( -0.687 0.687 0.642) 1.165 1.671 ( 1.658 -1.658 3.529) 4.237 1.809 ( -0.979 0.979 -14.164) 14.231 1.972 ( 7.784 -7.784 -7.196) 13.151 2.147 ( 2.434 -2.434 3.078) 4.617 2.706 ( -7.367 7.367 -1.782) 10.570 2.894 ( 1.145 -1.145 -0.171) 1.628 3.051 ( -4.747 4.747 -4.471) 8.066 3.416 ( 3.763 -3.763 -0.926) 5.402 4.015 ( -1.527 1.527 3.241) 3.895 4.088 ( 1.222 -1.222 2.604) 3.125 4.501 ( -2.819 2.819 4.130) 5.740 5.898 ( -3.294 3.294 -0.322) 4.670 5.999 ( -0.149 0.149 3.743) 3.749 6.299 ( 1.522 -1.522 0.541) 2.219 6.610 ( -1.375 1.375 -2.734) 3.355 6.967 ( -0.369 0.369 -2.037) 2.103 6.974 ( 0.327 -0.327 0.996) 1.098 7.151 ( 0.381 -0.381 0.635) 0.833 7.227 ( 2.935 -2.935 -0.210) 4.156 7.262 ( -0.081 0.081 -1.413) 1.418 7.289 ( 1.072 -1.072 -0.590) 1.627 16.504 ( -0.021 0.021 -0.649) 0.649 16.537 ( 1.308 -1.308 -0.453) 1.904 17.216 ( -1.343 1.343 0.126) 1.903 17.279 ( 0.034 -0.034 -0.272) 0.276 17.554 ( 0.815 -0.815 -0.434) 1.232 17.771 ( 2.117 -2.117 1.784) 3.486 17.775 ( 1.607 -1.607 0.432) 2.313 18.680 ( -9.008 9.008 1.572) 12.835 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -1.536 0.000 -0.000) 1.536 0.963 ( -2.100 0.000 -0.000) 2.100 1.075 ( 1.054 -0.000 0.000) 1.054 1.174 ( -7.097 0.000 -0.000) 7.097 1.189 ( 4.666 -0.000 0.000) 4.666 1.200 ( 0.057 -0.000 0.000) 0.057 1.312 ( -6.588 0.000 -0.000) 6.588 1.725 ( 2.299 -0.000 0.000) 2.299 1.841 ( 11.223 -0.000 0.000) 11.223 2.366 ( 12.235 -0.000 0.000) 12.235 2.402 ( 7.601 -0.000 0.000) 7.601 2.427 ( -11.046 0.000 -0.000) 11.046 2.570 ( -9.499 0.000 -0.000) 9.499 2.873 ( -2.770 0.000 -0.000) 2.770 3.686 ( 9.557 -0.000 0.000) 9.557 3.997 ( -4.744 0.000 -0.000) 4.744 4.004 ( -2.879 0.000 -0.000) 2.879 4.371 ( -6.989 0.000 -0.000) 6.989 5.759 ( -3.187 0.000 -0.000) 3.187 5.996 ( -0.923 0.000 -0.000) 0.923 6.433 ( 5.006 -0.000 0.000) 5.006 6.499 ( -3.186 0.000 -0.000) 3.186 6.910 ( -1.100 0.000 -0.000) 1.100 7.024 ( 1.262 -0.000 0.000) 1.262 7.218 ( -1.252 0.000 -0.000) 1.252 7.226 ( 1.205 -0.000 0.000) 1.205 7.306 ( 1.967 -0.000 0.000) 1.967 7.365 ( 3.301 -0.000 0.000) 3.301 16.507 ( 0.232 -0.000 0.000) 0.232 16.558 ( 0.197 -0.000 0.000) 0.197 17.198 ( 0.116 -0.000 0.000) 0.116 17.250 ( -0.442 0.000 -0.000) 0.442 17.591 ( 1.610 -0.000 0.000) 1.610 17.812 ( 0.098 -0.000 0.000) 0.098 17.969 ( 6.136 -0.000 0.000) 6.136 18.244 ( -14.591 0.000 -0.000) 14.591 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.472 -0.000 11.036) 11.046 0.854 ( 4.404 -0.000 8.903) 9.933 0.999 ( -1.700 -0.000 2.427) 2.963 1.020 ( 0.088 -0.000 3.271) 3.272 1.249 ( -2.982 -0.000 0.943) 3.128 1.301 ( 0.457 -0.000 1.592) 1.656 1.456 ( -0.083 -0.000 0.836) 0.840 1.633 ( 2.686 -0.000 8.424) 8.841 1.858 ( 4.252 0.000 -9.652) 10.547 1.865 ( 3.144 0.000 -15.641) 15.954 2.123 ( 3.609 -0.000 2.775) 4.552 2.820 ( -4.888 0.000 -0.665) 4.933 2.842 ( -2.574 0.000 -0.527) 2.627 3.102 ( -6.348 0.000 -6.479) 9.071 3.380 ( 4.943 0.000 -0.882) 5.021 4.040 ( -0.968 -0.000 4.179) 4.290 4.062 ( 0.804 -0.000 2.800) 2.913 4.530 ( -2.756 -0.000 4.273) 5.085 5.940 ( -3.893 0.000 -0.572) 3.935 5.994 ( -0.990 -0.000 4.227) 4.342 6.284 ( 1.809 -0.000 0.534) 1.886 6.624 ( -1.467 0.000 -2.943) 3.288 6.970 ( 0.324 -0.000 1.443) 1.479 6.973 ( -0.425 0.000 -2.623) 2.658 7.156 ( 1.330 -0.000 0.578) 1.450 7.183 ( 3.546 -0.000 -0.145) 3.549 7.265 ( -0.173 0.000 -1.025) 1.040 7.278 ( 1.107 0.000 -0.635) 1.276 16.505 ( 0.105 0.000 -0.405) 0.418 16.521 ( 1.490 0.000 -0.629) 1.617 17.235 ( -1.511 0.000 0.136) 1.517 17.275 ( -0.554 0.000 -0.217) 0.595 17.546 ( 0.810 0.000 -0.234) 0.843 17.750 ( 2.042 -0.000 0.873) 2.221 17.756 ( 2.892 -0.000 1.294) 3.168 18.775 ( -10.057 0.000 0.961) 10.103 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -4.882 1.947 -0.000) 5.256 0.997 ( 1.570 0.365 0.000) 1.612 1.018 ( -2.953 1.271 -0.000) 3.215 1.081 ( -0.621 -4.256 0.000) 4.301 1.238 ( 1.661 1.216 0.000) 2.059 1.377 ( 5.831 4.406 0.000) 7.309 1.461 ( 1.222 6.792 -0.000) 6.901 1.610 ( -2.296 -9.089 0.000) 9.375 1.620 ( -4.249 -3.043 -0.000) 5.226 2.209 ( 8.665 -11.718 0.000) 14.574 2.266 ( 1.028 -6.007 0.000) 6.094 2.492 ( -10.180 11.050 -0.000) 15.025 2.842 ( 3.750 5.697 -0.000) 6.821 2.940 ( 1.074 1.708 -0.000) 2.017 3.517 ( 1.285 -7.153 0.000) 7.268 4.005 ( -2.638 2.528 -0.000) 3.654 4.111 ( 1.825 1.503 0.000) 2.364 4.464 ( -2.895 5.210 -0.000) 5.960 5.819 ( -1.758 3.593 -0.000) 4.000 6.030 ( 0.764 1.020 -0.000) 1.274 6.352 ( 0.712 -3.140 0.000) 3.220 6.546 ( -0.853 2.146 -0.000) 2.309 6.926 ( -0.356 0.748 -0.000) 0.828 7.004 ( 0.329 -0.879 0.000) 0.939 7.179 ( -0.824 -1.511 0.000) 1.721 7.232 ( -0.825 1.117 -0.000) 1.389 7.284 ( 2.348 -2.701 0.000) 3.579 7.316 ( 0.910 -2.259 0.000) 2.436 16.496 ( -0.444 -0.078 -0.000) 0.451 16.559 ( 1.347 -1.253 0.000) 1.840 17.196 ( -0.768 0.610 -0.000) 0.981 17.270 ( 0.570 0.535 0.000) 0.782 17.568 ( 0.514 -1.133 0.000) 1.244 17.800 ( 0.227 -0.658 0.000) 0.696 17.866 ( 1.356 -4.793 0.000) 4.981 18.470 ( -6.747 13.312 -0.000) 14.925 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -1.994 0.000 -0.000) 1.994 0.980 ( 0.112 -0.000 0.000) 0.112 1.049 ( 1.744 -0.000 0.000) 1.744 1.088 ( 5.080 -0.000 0.000) 5.080 1.232 ( -3.397 0.000 -0.000) 3.397 1.290 ( -4.463 0.000 -0.000) 4.463 1.449 ( -6.520 0.000 -0.000) 6.520 1.644 ( 8.332 -0.000 0.000) 8.332 1.663 ( 3.119 -0.000 0.000) 3.119 2.111 ( 12.876 -0.000 0.000) 12.876 2.258 ( 6.493 -0.000 0.000) 6.493 2.650 ( -10.232 0.000 -0.000) 10.232 2.737 ( -6.768 0.000 -0.000) 6.768 2.938 ( -3.832 0.000 -0.000) 3.832 3.506 ( 8.176 -0.000 0.000) 8.176 4.054 ( -2.086 0.000 -0.000) 2.086 4.068 ( -2.318 0.000 -0.000) 2.318 4.494 ( -5.308 0.000 -0.000) 5.308 5.840 ( -4.763 0.000 -0.000) 4.763 6.019 ( -1.282 0.000 -0.000) 1.282 6.345 ( 3.642 -0.000 0.000) 3.642 6.555 ( -2.335 0.000 -0.000) 2.335 6.929 ( -0.793 0.000 -0.000) 0.793 7.001 ( 0.985 -0.000 0.000) 0.985 7.196 ( 1.748 -0.000 0.000) 1.748 7.239 ( -0.578 0.000 -0.000) 0.578 7.253 ( 3.039 -0.000 0.000) 3.039 7.307 ( 2.436 -0.000 0.000) 2.436 16.503 ( 0.177 -0.000 0.000) 0.177 16.542 ( 1.296 -0.000 0.000) 1.296 17.207 ( -1.089 0.000 -0.000) 1.089 17.261 ( -0.623 0.000 -0.000) 0.623 17.562 ( 1.218 -0.000 0.000) 1.218 17.796 ( 1.487 -0.000 0.000) 1.487 17.854 ( 5.155 -0.000 0.000) 5.155 18.540 ( -14.372 0.000 -0.000) 14.372 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -0.000 -0.000 10.412) 10.412 0.806 ( -0.000 -0.000 10.412) 10.412 1.019 ( -0.000 -0.000 2.398) 2.398 1.019 ( -0.000 -0.000 2.398) 2.398 1.293 ( -0.000 -0.000 1.431) 1.431 1.293 ( -0.000 -0.000 1.431) 1.431 1.459 ( 0.000 0.000 -0.217) 0.217 1.571 ( -0.000 -0.000 16.692) 16.692 1.833 ( 0.000 0.000 -15.687) 15.687 1.833 ( 0.000 0.000 -15.687) 15.687 2.086 ( -0.000 -0.000 2.767) 2.767 2.869 ( 0.000 0.000 -0.027) 0.027 2.869 ( 0.000 0.000 -0.027) 0.027 3.171 ( 0.000 0.000 -9.670) 9.670 3.329 ( 0.000 0.000 -0.971) 0.971 4.050 ( -0.000 -0.000 4.323) 4.323 4.050 ( -0.000 -0.000 4.323) 4.323 4.558 ( -0.000 -0.000 4.448) 4.448 5.984 ( 0.000 0.000 -0.464) 0.464 6.005 ( -0.000 -0.000 4.222) 4.222 6.266 ( -0.000 -0.000 0.507) 0.507 6.639 ( 0.000 0.000 -3.153) 3.153 6.968 ( -0.000 -0.000 1.145) 1.145 6.977 ( 0.000 0.000 -2.636) 2.636 7.141 ( -0.000 -0.000 0.488) 0.488 7.141 ( -0.000 -0.000 0.488) 0.488 7.267 ( 0.000 0.000 -0.717) 0.717 7.267 ( 0.000 0.000 -0.717) 0.717 16.504 ( 0.000 0.000 -0.415) 0.415 16.504 ( 0.000 0.000 -0.415) 0.415 17.253 ( -0.000 -0.000 0.123) 0.123 17.281 ( 0.000 0.000 -0.249) 0.249 17.538 ( 0.000 0.000 -0.095) 0.095 17.726 ( -0.000 -0.000 1.167) 1.167 17.726 ( -0.000 -0.000 1.167) 1.167 18.882 ( 0.000 0.000 -0.068) 0.068 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -3.095 3.095 -0.000) 4.376 0.992 ( 1.134 -1.134 0.000) 1.604 1.011 ( 1.917 -1.917 0.000) 2.712 1.032 ( 0.325 -0.325 0.000) 0.460 1.270 ( -2.182 2.182 -0.000) 3.086 1.446 ( 3.159 -3.159 0.000) 4.467 1.468 ( -0.495 0.495 -0.000) 0.700 1.566 ( -1.363 1.363 -0.000) 1.927 1.579 ( -1.006 1.006 -0.000) 1.423 1.985 ( 9.517 -9.517 0.000) 13.459 2.181 ( 2.786 -2.786 0.000) 3.941 2.685 ( -8.293 8.293 -0.000) 11.728 2.890 ( 0.884 -0.884 0.000) 1.250 2.988 ( -2.583 2.583 -0.000) 3.653 3.407 ( 3.696 -3.696 0.000) 5.226 4.050 ( -2.109 2.109 -0.000) 2.982 4.117 ( 0.719 -0.719 0.000) 1.017 4.548 ( -3.002 3.002 -0.000) 4.245 5.893 ( -3.458 3.458 -0.000) 4.890 6.044 ( -0.235 0.235 -0.000) 0.333 6.305 ( 1.528 -1.528 0.000) 2.161 6.579 ( -1.133 1.133 -0.000) 1.602 6.937 ( -0.408 0.408 -0.000) 0.578 6.991 ( 0.483 -0.483 0.000) 0.683 7.158 ( 0.438 -0.438 0.000) 0.620 7.224 ( 3.015 -3.015 0.000) 4.263 7.249 ( -0.555 0.555 -0.000) 0.785 7.282 ( 1.164 -1.164 0.000) 1.645 16.496 ( -0.142 0.142 -0.000) 0.200 16.531 ( 1.355 -1.355 0.000) 1.916 17.217 ( -1.370 1.370 -0.000) 1.938 17.276 ( 0.009 -0.009 0.000) 0.012 17.550 ( 0.625 -0.625 0.000) 0.884 17.780 ( 1.314 -1.314 0.000) 1.858 17.791 ( 2.441 -2.441 0.000) 3.451 18.696 ( -8.509 8.509 -0.000) 12.034 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.524 -0.000 0.000) 0.524 0.973 ( -1.668 0.000 -0.000) 1.668 1.000 ( 3.355 -0.000 0.000) 3.355 1.011 ( 1.756 -0.000 0.000) 1.756 1.322 ( -4.843 0.000 -0.000) 4.843 1.355 ( -2.290 0.000 -0.000) 2.290 1.512 ( 4.878 -0.000 0.000) 4.878 1.556 ( -3.879 0.000 -0.000) 3.879 1.613 ( 1.766 -0.000 0.000) 1.766 1.877 ( 9.791 -0.000 0.000) 9.791 2.154 ( 3.735 -0.000 0.000) 3.735 2.812 ( -5.622 0.000 -0.000) 5.622 2.835 ( -3.231 0.000 -0.000) 3.231 3.016 ( -3.321 0.000 -0.000) 3.321 3.371 ( 5.046 -0.000 0.000) 5.046 4.086 ( -1.101 0.000 -0.000) 1.101 4.094 ( -0.477 0.000 -0.000) 0.477 4.579 ( -2.995 0.000 -0.000) 2.995 5.934 ( -4.065 0.000 -0.000) 4.065 6.043 ( -0.976 0.000 -0.000) 0.976 6.290 ( 1.841 -0.000 0.000) 1.841 6.591 ( -1.226 0.000 -0.000) 1.226 6.942 ( -0.416 0.000 -0.000) 0.416 6.986 ( 0.530 -0.000 0.000) 0.530 7.162 ( 1.417 -0.000 0.000) 1.417 7.182 ( 3.130 -0.000 0.000) 3.130 7.254 ( -0.457 0.000 -0.000) 0.457 7.271 ( 1.208 -0.000 0.000) 1.208 16.500 ( 0.099 -0.000 0.000) 0.099 16.514 ( 1.296 -0.000 0.000) 1.296 17.236 ( -1.523 0.000 -0.000) 1.523 17.273 ( -0.518 0.000 -0.000) 0.518 17.543 ( 0.652 -0.000 0.000) 0.652 17.760 ( 1.779 -0.000 0.000) 1.779 17.771 ( 3.037 -0.000 0.000) 3.037 18.785 ( -9.232 0.000 -0.000) 9.232 ======================= 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 1.10e-04 1.10e-04 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -0.000 -0.000 0.000) 0.000 0.965 ( -0.000 -0.000 0.000) 0.000 0.991 ( 0.000 0.000 -0.000) 0.000 0.991 ( 0.000 0.000 -0.000) 0.000 1.383 ( -0.000 -0.000 0.000) 0.000 1.383 ( -0.000 -0.000 0.000) 0.000 1.456 ( -0.000 -0.000 0.000) 0.000 1.595 ( 0.000 0.000 -0.000) 0.000 1.595 ( 0.000 0.000 -0.000) 0.000 1.765 ( -0.000 -0.000 0.000) 0.000 2.116 ( -0.000 -0.000 0.000) 0.000 2.869 ( -0.000 -0.000 0.000) 0.000 2.869 ( -0.000 -0.000 0.000) 0.000 3.051 ( -0.000 -0.000 0.000) 0.000 3.318 ( -0.000 -0.000 0.000) 0.000 4.097 ( -0.000 -0.000 0.000) 0.000 4.097 ( -0.000 -0.000 0.000) 0.000 4.609 ( -0.000 -0.000 0.000) 0.000 5.979 ( -0.000 -0.000 0.000) 0.000 6.054 ( -0.000 -0.000 0.000) 0.000 6.272 ( -0.000 -0.000 0.000) 0.000 6.603 ( -0.000 -0.000 0.000) 0.000 6.946 ( -0.000 -0.000 0.000) 0.000 6.980 ( -0.000 -0.000 0.000) 0.000 7.147 ( -0.000 -0.000 0.000) 0.000 7.147 ( -0.000 -0.000 0.000) 0.000 7.259 ( -0.000 -0.000 0.000) 0.000 7.259 ( -0.000 -0.000 0.000) 0.000 16.499 ( -0.000 -0.000 0.000) 0.000 16.499 ( -0.000 -0.000 0.000) 0.000 17.254 ( -0.000 -0.000 0.000) 0.000 17.278 ( -0.000 -0.000 0.000) 0.000 17.537 ( -0.000 -0.000 0.000) 0.000 17.739 ( -0.000 -0.000 0.000) 0.000 17.739 ( -0.000 -0.000 0.000) 0.000 18.881 ( -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 34.628 34.628 51.610 -0.000 -0.000 -0.000 3/18432 20.0 9.525 9.525 14.189 -0.000 -0.000 -0.000 3/18432 30.0 5.026 5.026 7.330 -0.000 -0.000 -0.000 3/18432 40.0 3.355 3.355 4.799 -0.000 -0.000 -0.000 3/18432 50.0 2.514 2.514 3.553 -0.000 -0.000 -0.000 3/18432 60.0 2.013 2.013 2.831 -0.000 -0.000 -0.000 3/18432 70.0 1.682 1.682 2.364 -0.000 -0.000 -0.000 3/18432 80.0 1.448 1.448 2.039 -0.000 -0.000 -0.000 3/18432 90.0 1.273 1.273 1.798 -0.000 -0.000 -0.000 3/18432 100.0 1.138 1.138 1.611 -0.000 -0.000 -0.000 3/18432 110.0 1.030 1.030 1.463 -0.000 -0.000 -0.000 3/18432 120.0 0.943 0.943 1.341 -0.000 -0.000 -0.000 3/18432 130.0 0.871 0.871 1.239 -0.000 -0.000 -0.000 3/18432 140.0 0.810 0.810 1.152 -0.000 -0.000 -0.000 3/18432 150.0 0.758 0.758 1.077 -0.000 -0.000 -0.000 3/18432 160.0 0.713 0.713 1.012 -0.000 -0.000 -0.000 3/18432 170.0 0.674 0.674 0.954 -0.000 -0.000 -0.000 3/18432 180.0 0.640 0.640 0.903 -0.000 -0.000 -0.000 3/18432 190.0 0.610 0.610 0.858 -0.000 -0.000 -0.000 3/18432 200.0 0.582 0.582 0.817 -0.000 -0.000 -0.000 3/18432 210.0 0.558 0.558 0.780 -0.000 -0.000 -0.000 3/18432 220.0 0.535 0.535 0.746 -0.000 -0.000 -0.000 3/18432 230.0 0.515 0.515 0.715 -0.000 -0.000 -0.000 3/18432 240.0 0.496 0.496 0.686 -0.000 -0.000 -0.000 3/18432 250.0 0.479 0.479 0.660 -0.000 -0.000 -0.000 3/18432 260.0 0.462 0.462 0.636 -0.000 -0.000 -0.000 3/18432 270.0 0.447 0.447 0.613 -0.000 -0.000 -0.000 3/18432 280.0 0.433 0.433 0.593 -0.000 -0.000 -0.000 3/18432 290.0 0.420 0.420 0.573 -0.000 -0.000 -0.000 3/18432 300.0 0.408 0.408 0.555 -0.000 -0.000 -0.000 3/18432 310.0 0.396 0.396 0.537 -0.000 -0.000 -0.000 3/18432 320.0 0.385 0.385 0.521 -0.000 -0.000 -0.000 3/18432 330.0 0.375 0.375 0.506 -0.000 -0.000 -0.000 3/18432 340.0 0.365 0.365 0.492 -0.000 -0.000 -0.000 3/18432 350.0 0.356 0.356 0.478 -0.000 -0.000 -0.000 3/18432 360.0 0.347 0.347 0.465 -0.000 -0.000 -0.000 3/18432 370.0 0.339 0.339 0.453 -0.000 -0.000 -0.000 3/18432 380.0 0.331 0.331 0.442 -0.000 -0.000 -0.000 3/18432 390.0 0.323 0.323 0.431 -0.000 -0.000 -0.000 3/18432 400.0 0.316 0.316 0.420 -0.000 -0.000 -0.000 3/18432 410.0 0.309 0.309 0.410 -0.000 -0.000 -0.000 3/18432 420.0 0.302 0.302 0.401 -0.000 -0.000 -0.000 3/18432 430.0 0.295 0.295 0.392 -0.000 -0.000 -0.000 3/18432 440.0 0.289 0.289 0.383 -0.000 -0.000 -0.000 3/18432 450.0 0.283 0.283 0.375 -0.000 -0.000 -0.000 3/18432 460.0 0.278 0.278 0.367 -0.000 -0.000 -0.000 3/18432 470.0 0.272 0.272 0.359 -0.000 -0.000 -0.000 3/18432 480.0 0.267 0.267 0.352 -0.000 -0.000 -0.000 3/18432 490.0 0.262 0.262 0.345 -0.000 -0.000 -0.000 3/18432 500.0 0.257 0.257 0.338 -0.000 -0.000 -0.000 3/18432 510.0 0.252 0.252 0.332 -0.000 -0.000 -0.000 3/18432 520.0 0.248 0.248 0.326 -0.000 -0.000 -0.000 3/18432 530.0 0.244 0.244 0.320 -0.000 -0.000 -0.000 3/18432 540.0 0.239 0.239 0.314 -0.000 -0.000 -0.000 3/18432 550.0 0.235 0.235 0.308 -0.000 -0.000 -0.000 3/18432 560.0 0.231 0.231 0.303 -0.000 -0.000 -0.000 3/18432 570.0 0.227 0.227 0.298 -0.000 -0.000 -0.000 3/18432 580.0 0.224 0.224 0.293 -0.000 -0.000 -0.000 3/18432 590.0 0.220 0.220 0.288 -0.000 -0.000 -0.000 3/18432 600.0 0.217 0.217 0.283 -0.000 -0.000 -0.000 3/18432 610.0 0.213 0.213 0.278 -0.000 -0.000 -0.000 3/18432 620.0 0.210 0.210 0.274 -0.000 -0.000 -0.000 3/18432 630.0 0.207 0.207 0.270 -0.000 -0.000 -0.000 3/18432 640.0 0.204 0.204 0.266 -0.000 -0.000 -0.000 3/18432 650.0 0.201 0.201 0.262 -0.000 -0.000 -0.000 3/18432 660.0 0.198 0.198 0.258 -0.000 -0.000 -0.000 3/18432 670.0 0.195 0.195 0.254 -0.000 -0.000 -0.000 3/18432 680.0 0.192 0.192 0.250 -0.000 -0.000 -0.000 3/18432 690.0 0.190 0.190 0.247 -0.000 -0.000 -0.000 3/18432 700.0 0.187 0.187 0.243 -0.000 -0.000 -0.000 3/18432 710.0 0.185 0.185 0.240 -0.000 -0.000 -0.000 3/18432 720.0 0.182 0.182 0.236 -0.000 -0.000 -0.000 3/18432 730.0 0.180 0.180 0.233 -0.000 -0.000 -0.000 3/18432 740.0 0.177 0.177 0.230 -0.000 -0.000 -0.000 3/18432 750.0 0.175 0.175 0.227 -0.000 -0.000 -0.000 3/18432 760.0 0.173 0.173 0.224 -0.000 -0.000 -0.000 3/18432 770.0 0.171 0.171 0.221 -0.000 -0.000 -0.000 3/18432 780.0 0.169 0.169 0.218 -0.000 -0.000 -0.000 3/18432 790.0 0.166 0.166 0.216 -0.000 -0.000 -0.000 3/18432 800.0 0.164 0.164 0.213 -0.000 -0.000 -0.000 3/18432 810.0 0.163 0.163 0.210 -0.000 -0.000 -0.000 3/18432 820.0 0.161 0.161 0.208 -0.000 -0.000 -0.000 3/18432 830.0 0.159 0.159 0.205 -0.000 -0.000 -0.000 3/18432 840.0 0.157 0.157 0.203 -0.000 -0.000 -0.000 3/18432 850.0 0.155 0.155 0.201 -0.000 -0.000 -0.000 3/18432 860.0 0.153 0.153 0.198 -0.000 -0.000 -0.000 3/18432 870.0 0.152 0.152 0.196 -0.000 -0.000 -0.000 3/18432 880.0 0.150 0.150 0.194 -0.000 -0.000 -0.000 3/18432 890.0 0.148 0.148 0.192 -0.000 -0.000 -0.000 3/18432 900.0 0.147 0.147 0.190 -0.000 -0.000 -0.000 3/18432 910.0 0.145 0.145 0.188 -0.000 -0.000 -0.000 3/18432 920.0 0.144 0.144 0.186 -0.000 -0.000 -0.000 3/18432 930.0 0.142 0.142 0.184 -0.000 -0.000 -0.000 3/18432 940.0 0.141 0.141 0.182 -0.000 -0.000 -0.000 3/18432 950.0 0.139 0.139 0.180 -0.000 -0.000 -0.000 3/18432 960.0 0.138 0.138 0.178 -0.000 -0.000 -0.000 3/18432 970.0 0.136 0.136 0.176 -0.000 -0.000 -0.000 3/18432 980.0 0.135 0.135 0.174 -0.000 -0.000 -0.000 3/18432 990.0 0.134 0.134 0.173 -0.000 -0.000 -0.000 3/18432 1000.0 0.132 0.132 0.171 -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 2026-01-07 19:32:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|