----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:50:48]------------------------- 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_1/a (88) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.379879434999999 3.379879434999999 6.763346435000000 b 3.379879434999999 -3.379879434999999 6.763346435000000 c 3.379879434999999 3.379879434999999 -6.763346435000000 Atomic positions (fractional): *1 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 *3 Br 0.01222185735242 0.39476790835514 0.05756053463787 79.904 4 Br 0.14476790835514 0.58720737371727 0.88254605100273 79.904 5 Br 0.73777814264758 0.85523209164486 0.44243946536213 79.904 6 Br 0.04533867728545 0.98777814264758 0.38254605100273 79.904 7 Br 0.70466132271455 0.26222185735242 0.11745394899727 79.904 8 Br 0.41279262628273 0.29533867728545 0.55756053463787 79.904 9 Br 0.60523209164486 0.66279262628273 0.61745394899727 79.904 10 Br 0.33720737371727 0.95466132271455 0.94243946536213 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.759758869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 6.759758869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.526692870000000 Atomic positions (fractional): *1 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 1 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 2 3 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 1 4 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 2 *5 Br 0.22005329282030 0.83750724181757 0.17471461553484 79.904 > 3 6 Br 0.16249275818243 0.72005329282030 0.42471461553484 79.904 > 4 7 Br 0.77994670717970 0.66249275818243 0.07528538446516 79.904 > 5 8 Br 0.66249275818243 0.72005329282030 0.32528538446516 79.904 > 6 9 Br 0.83750724181757 0.27994670717970 0.42471461553484 79.904 > 7 10 Br 0.22005329282030 0.33750724181757 0.07528538446516 79.904 > 8 11 Br 0.33750724181757 0.27994670717970 0.32528538446516 79.904 > 9 12 Br 0.77994670717970 0.16249275818243 0.17471461553484 79.904 > 10 13 Br 0.72005329282030 0.33750724181757 0.67471461553484 79.904 > 3 14 Br 0.66249275818243 0.22005329282030 0.92471461553484 79.904 > 4 15 Br 0.27994670717970 0.16249275818243 0.57528538446516 79.904 > 5 16 Br 0.16249275818243 0.22005329282030 0.82528538446516 79.904 > 6 17 Br 0.33750724181757 0.77994670717970 0.92471461553484 79.904 > 7 18 Br 0.72005329282030 0.83750724181757 0.57528538446516 79.904 > 8 19 Br 0.83750724181757 0.77994670717970 0.82528538446516 79.904 > 9 20 Br 0.27994670717970 0.66249275818243 0.67471461553484 79.904 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.519517739999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.519517739999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.526692870000000 Atomic positions (fractional): *1 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 1 2 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 1 3 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 1 4 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 1 5 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 2 6 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 2 7 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 2 8 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 2 9 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 1 10 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 1 11 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 1 12 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 1 13 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 2 14 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 2 15 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 2 16 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 2 *17 Br 0.11002664641015 0.41875362090879 0.17471461553484 79.904 > 3 18 Br 0.61002664641015 0.41875362090879 0.17471461553484 79.904 > 3 19 Br 0.11002664641015 0.91875362090879 0.17471461553484 79.904 > 3 20 Br 0.61002664641015 0.91875362090879 0.17471461553484 79.904 > 3 21 Br 0.08124637909121 0.36002664641015 0.42471461553484 79.904 > 4 22 Br 0.58124637909121 0.36002664641015 0.42471461553484 79.904 > 4 23 Br 0.08124637909121 0.86002664641015 0.42471461553484 79.904 > 4 24 Br 0.58124637909121 0.86002664641015 0.42471461553484 79.904 > 4 25 Br 0.38997335358985 0.33124637909121 0.07528538446516 79.904 > 5 26 Br 0.88997335358985 0.33124637909121 0.07528538446516 79.904 > 5 27 Br 0.38997335358985 0.83124637909121 0.07528538446516 79.904 > 5 28 Br 0.88997335358985 0.83124637909121 0.07528538446516 79.904 > 5 29 Br 0.33124637909121 0.36002664641015 0.32528538446516 79.904 > 6 30 Br 0.83124637909121 0.36002664641015 0.32528538446516 79.904 > 6 31 Br 0.33124637909121 0.86002664641015 0.32528538446516 79.904 > 6 32 Br 0.83124637909121 0.86002664641015 0.32528538446516 79.904 > 6 33 Br 0.41875362090879 0.13997335358985 0.42471461553484 79.904 > 7 34 Br 0.91875362090879 0.13997335358985 0.42471461553484 79.904 > 7 35 Br 0.41875362090879 0.63997335358985 0.42471461553484 79.904 > 7 36 Br 0.91875362090879 0.63997335358985 0.42471461553484 79.904 > 7 37 Br 0.11002664641015 0.16875362090879 0.07528538446516 79.904 > 8 38 Br 0.61002664641015 0.16875362090879 0.07528538446516 79.904 > 8 39 Br 0.11002664641015 0.66875362090879 0.07528538446516 79.904 > 8 40 Br 0.61002664641015 0.66875362090879 0.07528538446516 79.904 > 8 41 Br 0.16875362090879 0.13997335358985 0.32528538446516 79.904 > 9 42 Br 0.66875362090879 0.13997335358985 0.32528538446516 79.904 > 9 43 Br 0.16875362090879 0.63997335358985 0.32528538446516 79.904 > 9 44 Br 0.66875362090879 0.63997335358985 0.32528538446516 79.904 > 9 45 Br 0.38997335358985 0.08124637909121 0.17471461553484 79.904 > 10 46 Br 0.88997335358985 0.08124637909121 0.17471461553484 79.904 > 10 47 Br 0.38997335358985 0.58124637909121 0.17471461553484 79.904 > 10 48 Br 0.88997335358985 0.58124637909121 0.17471461553484 79.904 > 10 49 Br 0.36002664641015 0.16875362090879 0.67471461553484 79.904 > 3 50 Br 0.86002664641015 0.16875362090879 0.67471461553484 79.904 > 3 51 Br 0.36002664641015 0.66875362090879 0.67471461553484 79.904 > 3 52 Br 0.86002664641015 0.66875362090879 0.67471461553484 79.904 > 3 53 Br 0.33124637909121 0.11002664641015 0.92471461553484 79.904 > 4 54 Br 0.83124637909121 0.11002664641015 0.92471461553484 79.904 > 4 55 Br 0.33124637909121 0.61002664641015 0.92471461553484 79.904 > 4 56 Br 0.83124637909121 0.61002664641015 0.92471461553484 79.904 > 4 57 Br 0.13997335358985 0.08124637909121 0.57528538446516 79.904 > 5 58 Br 0.63997335358985 0.08124637909121 0.57528538446516 79.904 > 5 59 Br 0.13997335358985 0.58124637909121 0.57528538446516 79.904 > 5 60 Br 0.63997335358985 0.58124637909121 0.57528538446516 79.904 > 5 61 Br 0.08124637909121 0.11002664641015 0.82528538446516 79.904 > 6 62 Br 0.58124637909121 0.11002664641015 0.82528538446516 79.904 > 6 63 Br 0.08124637909121 0.61002664641015 0.82528538446516 79.904 > 6 64 Br 0.58124637909121 0.61002664641015 0.82528538446516 79.904 > 6 65 Br 0.16875362090879 0.38997335358985 0.92471461553484 79.904 > 7 66 Br 0.66875362090879 0.38997335358985 0.92471461553484 79.904 > 7 67 Br 0.16875362090879 0.88997335358985 0.92471461553484 79.904 > 7 68 Br 0.66875362090879 0.88997335358985 0.92471461553484 79.904 > 7 69 Br 0.36002664641015 0.41875362090879 0.57528538446516 79.904 > 8 70 Br 0.86002664641015 0.41875362090879 0.57528538446516 79.904 > 8 71 Br 0.36002664641015 0.91875362090879 0.57528538446516 79.904 > 8 72 Br 0.86002664641015 0.91875362090879 0.57528538446516 79.904 > 8 73 Br 0.41875362090879 0.38997335358985 0.82528538446516 79.904 > 9 74 Br 0.91875362090879 0.38997335358985 0.82528538446516 79.904 > 9 75 Br 0.41875362090879 0.88997335358985 0.82528538446516 79.904 > 9 76 Br 0.91875362090879 0.88997335358985 0.82528538446516 79.904 > 9 77 Br 0.13997335358985 0.33124637909121 0.67471461553484 79.904 > 10 78 Br 0.63997335358985 0.33124637909121 0.67471461553484 79.904 > 10 79 Br 0.13997335358985 0.83124637909121 0.67471461553484 79.904 > 10 80 Br 0.63997335358985 0.83124637909121 0.67471461553484 79.904 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4789171 -0.0000083 0.0000000 0.0000083 4.4789171 0.0000000 0.0000000 0.0000000 5.2256640 -------------------------- Born effective charges -------------------------- 1 Th 4.8108312 -0.0057633 0.0000000 0.0057633 4.8108312 0.0000000 0.0000000 -0.0000000 6.1472416 2 Th 4.8108312 -0.0057633 0.0000000 0.0057633 4.8108312 0.0000000 0.0000000 -0.0000000 6.1472416 3 Br -0.7605252 -0.2079918 -0.1685786 -0.2108734 -1.6448904 0.9654951 -0.0616704 0.9436293 -1.5368104 4 Br -1.6448904 0.2108734 -0.9654951 0.2079918 -0.7605252 -0.1685786 -0.9436293 -0.0616704 -1.5368104 5 Br -0.7605252 -0.2079918 -0.1685786 -0.2108734 -1.6448904 0.9654951 -0.0616704 0.9436293 -1.5368104 6 Br -1.6448904 0.2108734 0.9654951 0.2079918 -0.7605252 0.1685786 0.9436293 0.0616704 -1.5368104 7 Br -1.6448904 0.2108734 0.9654951 0.2079918 -0.7605252 0.1685786 0.9436293 0.0616704 -1.5368104 8 Br -0.7605252 -0.2079918 0.1685786 -0.2108734 -1.6448904 -0.9654951 0.0616704 -0.9436293 -1.5368104 9 Br -1.6448904 0.2108734 -0.9654951 0.2079918 -0.7605252 -0.1685786 -0.9436293 -0.0616704 -1.5368104 10 Br -0.7605252 -0.2079918 0.1685786 -0.2108734 -1.6448904 -0.9654951 0.0616704 -0.9436293 -1.5368104 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 240/240 Permutation basis: 4944/4944 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 488 Number of blocks in projector: 488 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: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (488, 477), data: False |-- (64, 62), data: True |-- (100, 98), data: True |-- (126, 123), data: True |-- (198, 194), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.325 Solver_block: 160 / 160 - Time: 0.230 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.566 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 4944/4944 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 488 Number of blocks in projector: 488 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: 198 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 100 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (488, 477), data: False |-- (64, 62), data: True |-- (100, 98), data: True |-- (126, 123), data: True |-- (198, 194), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 18:50:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:50:55]------------------------- 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_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.379879434999999 3.379879434999999 6.763346435000000 b 3.379879434999999 -3.379879434999999 6.763346435000000 c 3.379879434999999 3.379879434999999 -6.763346435000000 Atomic positions (fractional): 1 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 3 Br 0.01222185735242 0.39476790835514 0.05756053463787 79.904 4 Br 0.14476790835514 0.58720737371727 0.88254605100273 79.904 5 Br 0.73777814264758 0.85523209164486 0.44243946536213 79.904 6 Br 0.04533867728545 0.98777814264758 0.38254605100273 79.904 7 Br 0.70466132271455 0.26222185735242 0.11745394899727 79.904 8 Br 0.41279262628273 0.29533867728545 0.55756053463787 79.904 9 Br 0.60523209164486 0.66279262628273 0.61745394899727 79.904 10 Br 0.33720737371727 0.95466132271455 0.94243946536213 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.519517739999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.519517739999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.526692870000000 Atomic positions (fractional): 1 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 1 2 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 1 3 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 1 4 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 1 5 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 5 6 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 5 7 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 5 8 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 5 9 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 1 10 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 1 11 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 1 12 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 1 13 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 5 14 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 5 15 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 5 16 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 5 17 Br 0.11002664641015 0.41875362090879 0.17471461553484 79.904 > 17 18 Br 0.61002664641015 0.41875362090879 0.17471461553484 79.904 > 17 19 Br 0.11002664641015 0.91875362090879 0.17471461553484 79.904 > 17 20 Br 0.61002664641015 0.91875362090879 0.17471461553484 79.904 > 17 21 Br 0.08124637909121 0.36002664641015 0.42471461553484 79.904 > 21 22 Br 0.58124637909121 0.36002664641015 0.42471461553484 79.904 > 21 23 Br 0.08124637909121 0.86002664641015 0.42471461553484 79.904 > 21 24 Br 0.58124637909121 0.86002664641015 0.42471461553484 79.904 > 21 25 Br 0.38997335358985 0.33124637909121 0.07528538446516 79.904 > 25 26 Br 0.88997335358985 0.33124637909121 0.07528538446516 79.904 > 25 27 Br 0.38997335358985 0.83124637909121 0.07528538446516 79.904 > 25 28 Br 0.88997335358985 0.83124637909121 0.07528538446516 79.904 > 25 29 Br 0.33124637909121 0.36002664641015 0.32528538446516 79.904 > 29 30 Br 0.83124637909121 0.36002664641015 0.32528538446516 79.904 > 29 31 Br 0.33124637909121 0.86002664641015 0.32528538446516 79.904 > 29 32 Br 0.83124637909121 0.86002664641015 0.32528538446516 79.904 > 29 33 Br 0.41875362090879 0.13997335358985 0.42471461553484 79.904 > 33 34 Br 0.91875362090879 0.13997335358985 0.42471461553484 79.904 > 33 35 Br 0.41875362090879 0.63997335358985 0.42471461553484 79.904 > 33 36 Br 0.91875362090879 0.63997335358985 0.42471461553484 79.904 > 33 37 Br 0.11002664641015 0.16875362090879 0.07528538446516 79.904 > 37 38 Br 0.61002664641015 0.16875362090879 0.07528538446516 79.904 > 37 39 Br 0.11002664641015 0.66875362090879 0.07528538446516 79.904 > 37 40 Br 0.61002664641015 0.66875362090879 0.07528538446516 79.904 > 37 41 Br 0.16875362090879 0.13997335358985 0.32528538446516 79.904 > 41 42 Br 0.66875362090879 0.13997335358985 0.32528538446516 79.904 > 41 43 Br 0.16875362090879 0.63997335358985 0.32528538446516 79.904 > 41 44 Br 0.66875362090879 0.63997335358985 0.32528538446516 79.904 > 41 45 Br 0.38997335358985 0.08124637909121 0.17471461553484 79.904 > 45 46 Br 0.88997335358985 0.08124637909121 0.17471461553484 79.904 > 45 47 Br 0.38997335358985 0.58124637909121 0.17471461553484 79.904 > 45 48 Br 0.88997335358985 0.58124637909121 0.17471461553484 79.904 > 45 49 Br 0.36002664641015 0.16875362090879 0.67471461553484 79.904 > 17 50 Br 0.86002664641015 0.16875362090879 0.67471461553484 79.904 > 17 51 Br 0.36002664641015 0.66875362090879 0.67471461553484 79.904 > 17 52 Br 0.86002664641015 0.66875362090879 0.67471461553484 79.904 > 17 53 Br 0.33124637909121 0.11002664641015 0.92471461553484 79.904 > 21 54 Br 0.83124637909121 0.11002664641015 0.92471461553484 79.904 > 21 55 Br 0.33124637909121 0.61002664641015 0.92471461553484 79.904 > 21 56 Br 0.83124637909121 0.61002664641015 0.92471461553484 79.904 > 21 57 Br 0.13997335358985 0.08124637909121 0.57528538446516 79.904 > 25 58 Br 0.63997335358985 0.08124637909121 0.57528538446516 79.904 > 25 59 Br 0.13997335358985 0.58124637909121 0.57528538446516 79.904 > 25 60 Br 0.63997335358985 0.58124637909121 0.57528538446516 79.904 > 25 61 Br 0.08124637909121 0.11002664641015 0.82528538446516 79.904 > 29 62 Br 0.58124637909121 0.11002664641015 0.82528538446516 79.904 > 29 63 Br 0.08124637909121 0.61002664641015 0.82528538446516 79.904 > 29 64 Br 0.58124637909121 0.61002664641015 0.82528538446516 79.904 > 29 65 Br 0.16875362090879 0.38997335358985 0.92471461553484 79.904 > 33 66 Br 0.66875362090879 0.38997335358985 0.92471461553484 79.904 > 33 67 Br 0.16875362090879 0.88997335358985 0.92471461553484 79.904 > 33 68 Br 0.66875362090879 0.88997335358985 0.92471461553484 79.904 > 33 69 Br 0.36002664641015 0.41875362090879 0.57528538446516 79.904 > 37 70 Br 0.86002664641015 0.41875362090879 0.57528538446516 79.904 > 37 71 Br 0.36002664641015 0.91875362090879 0.57528538446516 79.904 > 37 72 Br 0.86002664641015 0.91875362090879 0.57528538446516 79.904 > 37 73 Br 0.41875362090879 0.38997335358985 0.82528538446516 79.904 > 41 74 Br 0.91875362090879 0.38997335358985 0.82528538446516 79.904 > 41 75 Br 0.41875362090879 0.88997335358985 0.82528538446516 79.904 > 41 76 Br 0.91875362090879 0.88997335358985 0.82528538446516 79.904 > 41 77 Br 0.13997335358985 0.33124637909121 0.67471461553484 79.904 > 45 78 Br 0.63997335358985 0.33124637909121 0.67471461553484 79.904 > 45 79 Br 0.13997335358985 0.83124637909121 0.67471461553484 79.904 > 45 80 Br 0.63997335358985 0.83124637909121 0.67471461553484 79.904 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4789171 -0.0000083 0.0000000 0.0000083 4.4789171 0.0000000 0.0000000 0.0000000 5.2256640 -------------------------- Born effective charges -------------------------- 1 Th 4.8108312 -0.0057633 0.0000000 0.0057633 4.8108312 0.0000000 0.0000000 -0.0000000 6.1472416 2 Th 4.8108312 -0.0057633 0.0000000 0.0057633 4.8108312 0.0000000 0.0000000 -0.0000000 6.1472416 3 Br -0.7605252 -0.2079918 -0.1685786 -0.2108734 -1.6448904 0.9654951 -0.0616704 0.9436293 -1.5368104 4 Br -1.6448904 0.2108734 -0.9654951 0.2079918 -0.7605252 -0.1685786 -0.9436293 -0.0616704 -1.5368104 5 Br -0.7605252 -0.2079918 -0.1685786 -0.2108734 -1.6448904 0.9654951 -0.0616704 0.9436293 -1.5368104 6 Br -1.6448904 0.2108734 0.9654951 0.2079918 -0.7605252 0.1685786 0.9436293 0.0616704 -1.5368104 7 Br -1.6448904 0.2108734 0.9654951 0.2079918 -0.7605252 0.1685786 0.9436293 0.0616704 -1.5368104 8 Br -0.7605252 -0.2079918 0.1685786 -0.2108734 -1.6448904 -0.9654951 0.0616704 -0.9436293 -1.5368104 9 Br -1.6448904 0.2108734 -0.9654951 0.2079918 -0.7605252 -0.1685786 -0.9436293 -0.0616704 -1.5368104 10 Br -0.7605252 -0.2079918 0.1685786 -0.2108734 -1.6448904 -0.9654951 0.0616704 -0.9436293 -1.5368104 ---------------------------------------------------------------------------- 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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: -0.00000002 (xy) -0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:50:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:51:00]------------------------- 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_1/a (88) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.379879434999999 3.379879434999999 6.763346435000000 b 3.379879434999999 -3.379879434999999 6.763346435000000 c 3.379879434999999 3.379879434999999 -6.763346435000000 Atomic positions (fractional): 1 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 2 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 3 Br 0.01222185735242 0.39476790835514 0.05756053463787 79.904 4 Br 0.14476790835514 0.58720737371727 0.88254605100273 79.904 5 Br 0.73777814264758 0.85523209164486 0.44243946536213 79.904 6 Br 0.04533867728545 0.98777814264758 0.38254605100273 79.904 7 Br 0.70466132271455 0.26222185735242 0.11745394899727 79.904 8 Br 0.41279262628273 0.29533867728545 0.55756053463787 79.904 9 Br 0.60523209164486 0.66279262628273 0.61745394899727 79.904 10 Br 0.33720737371727 0.95466132271455 0.94243946536213 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.519517739999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.519517739999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.526692870000000 Atomic positions (fractional): 1 Th 0.00000000000000 0.25000000000000 0.25000000000000 232.038 > 1 2 Th 0.50000000000000 0.25000000000000 0.25000000000000 232.038 > 1 3 Th 0.00000000000000 0.75000000000000 0.25000000000000 232.038 > 1 4 Th 0.50000000000000 0.75000000000000 0.25000000000000 232.038 > 1 5 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 5 6 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 5 7 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 5 8 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 5 9 Th 0.25000000000000 0.00000000000000 0.75000000000000 232.038 > 1 10 Th 0.75000000000000 0.00000000000000 0.75000000000000 232.038 > 1 11 Th 0.25000000000000 0.50000000000000 0.75000000000000 232.038 > 1 12 Th 0.75000000000000 0.50000000000000 0.75000000000000 232.038 > 1 13 Th 0.25000000000000 0.25000000000000 0.50000000000000 232.038 > 5 14 Th 0.75000000000000 0.25000000000000 0.50000000000000 232.038 > 5 15 Th 0.25000000000000 0.75000000000000 0.50000000000000 232.038 > 5 16 Th 0.75000000000000 0.75000000000000 0.50000000000000 232.038 > 5 17 Br 0.11002664641015 0.41875362090879 0.17471461553484 79.904 > 17 18 Br 0.61002664641015 0.41875362090879 0.17471461553484 79.904 > 17 19 Br 0.11002664641015 0.91875362090879 0.17471461553484 79.904 > 17 20 Br 0.61002664641015 0.91875362090879 0.17471461553484 79.904 > 17 21 Br 0.08124637909121 0.36002664641015 0.42471461553484 79.904 > 21 22 Br 0.58124637909121 0.36002664641015 0.42471461553484 79.904 > 21 23 Br 0.08124637909121 0.86002664641015 0.42471461553484 79.904 > 21 24 Br 0.58124637909121 0.86002664641015 0.42471461553484 79.904 > 21 25 Br 0.38997335358985 0.33124637909121 0.07528538446516 79.904 > 25 26 Br 0.88997335358985 0.33124637909121 0.07528538446516 79.904 > 25 27 Br 0.38997335358985 0.83124637909121 0.07528538446516 79.904 > 25 28 Br 0.88997335358985 0.83124637909121 0.07528538446516 79.904 > 25 29 Br 0.33124637909121 0.36002664641015 0.32528538446516 79.904 > 29 30 Br 0.83124637909121 0.36002664641015 0.32528538446516 79.904 > 29 31 Br 0.33124637909121 0.86002664641015 0.32528538446516 79.904 > 29 32 Br 0.83124637909121 0.86002664641015 0.32528538446516 79.904 > 29 33 Br 0.41875362090879 0.13997335358985 0.42471461553484 79.904 > 33 34 Br 0.91875362090879 0.13997335358985 0.42471461553484 79.904 > 33 35 Br 0.41875362090879 0.63997335358985 0.42471461553484 79.904 > 33 36 Br 0.91875362090879 0.63997335358985 0.42471461553484 79.904 > 33 37 Br 0.11002664641015 0.16875362090879 0.07528538446516 79.904 > 37 38 Br 0.61002664641015 0.16875362090879 0.07528538446516 79.904 > 37 39 Br 0.11002664641015 0.66875362090879 0.07528538446516 79.904 > 37 40 Br 0.61002664641015 0.66875362090879 0.07528538446516 79.904 > 37 41 Br 0.16875362090879 0.13997335358985 0.32528538446516 79.904 > 41 42 Br 0.66875362090879 0.13997335358985 0.32528538446516 79.904 > 41 43 Br 0.16875362090879 0.63997335358985 0.32528538446516 79.904 > 41 44 Br 0.66875362090879 0.63997335358985 0.32528538446516 79.904 > 41 45 Br 0.38997335358985 0.08124637909121 0.17471461553484 79.904 > 45 46 Br 0.88997335358985 0.08124637909121 0.17471461553484 79.904 > 45 47 Br 0.38997335358985 0.58124637909121 0.17471461553484 79.904 > 45 48 Br 0.88997335358985 0.58124637909121 0.17471461553484 79.904 > 45 49 Br 0.36002664641015 0.16875362090879 0.67471461553484 79.904 > 17 50 Br 0.86002664641015 0.16875362090879 0.67471461553484 79.904 > 17 51 Br 0.36002664641015 0.66875362090879 0.67471461553484 79.904 > 17 52 Br 0.86002664641015 0.66875362090879 0.67471461553484 79.904 > 17 53 Br 0.33124637909121 0.11002664641015 0.92471461553484 79.904 > 21 54 Br 0.83124637909121 0.11002664641015 0.92471461553484 79.904 > 21 55 Br 0.33124637909121 0.61002664641015 0.92471461553484 79.904 > 21 56 Br 0.83124637909121 0.61002664641015 0.92471461553484 79.904 > 21 57 Br 0.13997335358985 0.08124637909121 0.57528538446516 79.904 > 25 58 Br 0.63997335358985 0.08124637909121 0.57528538446516 79.904 > 25 59 Br 0.13997335358985 0.58124637909121 0.57528538446516 79.904 > 25 60 Br 0.63997335358985 0.58124637909121 0.57528538446516 79.904 > 25 61 Br 0.08124637909121 0.11002664641015 0.82528538446516 79.904 > 29 62 Br 0.58124637909121 0.11002664641015 0.82528538446516 79.904 > 29 63 Br 0.08124637909121 0.61002664641015 0.82528538446516 79.904 > 29 64 Br 0.58124637909121 0.61002664641015 0.82528538446516 79.904 > 29 65 Br 0.16875362090879 0.38997335358985 0.92471461553484 79.904 > 33 66 Br 0.66875362090879 0.38997335358985 0.92471461553484 79.904 > 33 67 Br 0.16875362090879 0.88997335358985 0.92471461553484 79.904 > 33 68 Br 0.66875362090879 0.88997335358985 0.92471461553484 79.904 > 33 69 Br 0.36002664641015 0.41875362090879 0.57528538446516 79.904 > 37 70 Br 0.86002664641015 0.41875362090879 0.57528538446516 79.904 > 37 71 Br 0.36002664641015 0.91875362090879 0.57528538446516 79.904 > 37 72 Br 0.86002664641015 0.91875362090879 0.57528538446516 79.904 > 37 73 Br 0.41875362090879 0.38997335358985 0.82528538446516 79.904 > 41 74 Br 0.91875362090879 0.38997335358985 0.82528538446516 79.904 > 41 75 Br 0.41875362090879 0.88997335358985 0.82528538446516 79.904 > 41 76 Br 0.91875362090879 0.88997335358985 0.82528538446516 79.904 > 41 77 Br 0.13997335358985 0.33124637909121 0.67471461553484 79.904 > 45 78 Br 0.63997335358985 0.33124637909121 0.67471461553484 79.904 > 45 79 Br 0.13997335358985 0.83124637909121 0.67471461553484 79.904 > 45 80 Br 0.63997335358985 0.83124637909121 0.67471461553484 79.904 > 45 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4789171 -0.0000083 0.0000000 0.0000083 4.4789171 0.0000000 0.0000000 0.0000000 5.2256640 -------------------------- Born effective charges -------------------------- 1 Th 4.8108312 -0.0057633 0.0000000 0.0057633 4.8108312 0.0000000 0.0000000 -0.0000000 6.1472416 2 Th 4.8108312 -0.0057633 0.0000000 0.0057633 4.8108312 0.0000000 0.0000000 -0.0000000 6.1472416 3 Br -0.7605252 -0.2079918 -0.1685786 -0.2108734 -1.6448904 0.9654951 -0.0616704 0.9436293 -1.5368104 4 Br -1.6448904 0.2108734 -0.9654951 0.2079918 -0.7605252 -0.1685786 -0.9436293 -0.0616704 -1.5368104 5 Br -0.7605252 -0.2079918 -0.1685786 -0.2108734 -1.6448904 0.9654951 -0.0616704 0.9436293 -1.5368104 6 Br -1.6448904 0.2108734 0.9654951 0.2079918 -0.7605252 0.1685786 0.9436293 0.0616704 -1.5368104 7 Br -1.6448904 0.2108734 0.9654951 0.2079918 -0.7605252 0.1685786 0.9436293 0.0616704 -1.5368104 8 Br -0.7605252 -0.2079918 0.1685786 -0.2108734 -1.6448904 -0.9654951 0.0616704 -0.9436293 -1.5368104 9 Br -1.6448904 0.2108734 -0.9654951 0.2079918 -0.7605252 -0.1685786 -0.9436293 -0.0616704 -1.5368104 10 Br -0.7605252 -0.2079918 0.1685786 -0.2108734 -1.6448904 -0.9654951 0.0616704 -0.9436293 -1.5368104 ---------------------------------------------------------------------------- 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: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 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: 0.61, Number of G-points: 297, Lambda: 0.14 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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.663 ( -0.000 -0.000 0.000) 0.000 1.724 ( -0.000 -0.000 0.000) 0.000 1.724 ( 0.000 -0.000 -0.000) 0.000 1.774 ( -0.000 -0.000 0.000) 0.000 1.774 ( 0.000 -0.000 -0.000) 0.000 2.288 ( 0.000 0.000 -0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.705 ( 0.000 0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 3.079 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 -0.000 -0.000) 0.000 3.591 ( 0.000 -0.000 -0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 -0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 3.850 ( -0.000 0.000 0.000) 0.000 4.123 ( 0.000 -0.000 0.000) 0.000 4.419 ( 0.000 0.000 -0.000) 0.000 4.447 ( 0.000 -0.000 -0.000) 0.000 4.447 ( 0.000 0.000 0.000) 0.000 4.639 ( 0.000 -0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 -0.000) 0.000 4.837 ( 0.000 0.000 -0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 9.623 8.509 0.000) 12.845 0.472 ( 12.407 8.776 0.000) 15.197 0.580 ( 11.390 13.691 -0.000) 17.809 1.596 ( -2.623 -0.333 -0.000) 2.644 1.704 ( 0.738 -2.780 0.000) 2.877 1.762 ( -0.047 3.501 -0.000) 3.502 1.811 ( 1.277 -0.027 0.000) 1.278 1.966 ( 1.552 2.172 -0.000) 2.670 2.296 ( -0.852 -1.124 0.000) 1.411 2.326 ( -4.416 -4.307 -0.000) 6.169 2.425 ( -1.754 -2.222 0.000) 2.830 2.426 ( 1.326 0.619 0.000) 1.464 2.662 ( -1.550 -2.218 0.000) 2.706 2.760 ( -1.592 -0.588 -0.000) 1.697 3.119 ( 1.370 2.685 -0.000) 3.015 3.609 ( 0.343 1.374 -0.000) 1.416 3.646 ( 2.618 1.339 0.000) 2.941 3.656 ( -0.006 -0.569 0.000) 0.569 3.711 ( -1.094 -0.249 -0.000) 1.122 3.855 ( 0.265 0.163 0.000) 0.311 3.925 ( 1.945 0.354 0.000) 1.977 4.104 ( -0.482 0.384 -0.000) 0.616 4.320 ( -7.817 2.706 -0.000) 8.272 4.504 ( 4.684 -3.379 0.000) 5.776 4.644 ( 0.664 -0.398 0.000) 0.775 4.803 ( 1.095 3.612 -0.000) 3.774 4.817 ( -0.557 -1.242 0.000) 1.361 4.854 ( 0.526 1.166 -0.000) 1.279 5.451 ( -0.109 -0.043 -0.000) 0.117 5.529 ( -1.963 -5.101 0.000) 5.466 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 8.283 5.151 0.000) 9.754 0.870 ( 9.596 6.093 0.000) 11.367 0.977 ( 6.497 4.552 0.000) 7.933 1.627 ( -0.319 -5.291 0.000) 5.300 1.627 ( -0.817 7.348 -0.000) 7.393 1.840 ( 2.628 -0.081 0.000) 2.629 1.858 ( 0.240 5.026 -0.000) 5.032 2.054 ( -5.208 -6.016 0.000) 7.957 2.088 ( 3.928 3.769 0.000) 5.444 2.296 ( -2.520 -1.410 -0.000) 2.888 2.362 ( 0.978 0.070 0.000) 0.980 2.446 ( 0.101 -0.625 0.000) 0.633 2.564 ( -1.245 -4.076 0.000) 4.262 2.669 ( -4.558 -1.787 -0.000) 4.896 3.245 ( 0.892 6.446 -0.000) 6.508 3.558 ( -2.685 0.998 -0.000) 2.865 3.636 ( 0.754 -3.760 0.000) 3.835 3.704 ( 0.408 -2.741 0.000) 2.771 3.769 ( 0.890 3.738 -0.000) 3.843 3.866 ( 0.680 -0.060 0.000) 0.682 3.933 ( 2.701 -1.328 0.000) 3.009 4.169 ( 1.438 3.861 -0.000) 4.120 4.213 ( -7.905 2.452 -0.000) 8.276 4.485 ( 2.021 -5.154 0.000) 5.536 4.666 ( 2.181 0.187 0.000) 2.189 4.767 ( -1.192 -1.434 0.000) 1.865 4.909 ( 1.641 1.673 -0.000) 2.344 4.916 ( 0.869 4.087 -0.000) 4.179 5.359 ( -1.542 -5.889 0.000) 6.088 5.434 ( -1.152 -0.690 -0.000) 1.343 ======================= Grid point 3 (4/65) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 3.786 1.945 0.000) 4.257 1.010 ( 0.031 -1.244 0.000) 1.245 1.211 ( 7.699 5.027 0.000) 9.195 1.458 ( -3.936 -6.266 0.000) 7.399 1.771 ( 1.242 3.786 -0.000) 3.985 1.873 ( -3.226 -2.507 -0.000) 4.085 1.941 ( 0.532 4.991 -0.000) 5.019 1.968 ( 2.186 1.181 0.000) 2.485 2.260 ( 0.481 1.740 -0.000) 1.805 2.280 ( 6.009 3.653 0.000) 7.032 2.383 ( -3.233 -2.891 -0.000) 4.337 2.399 ( 0.885 0.513 0.000) 1.023 2.458 ( 0.842 -3.894 0.000) 3.984 2.505 ( -6.554 -2.050 -0.000) 6.867 3.406 ( -0.248 7.734 -0.000) 7.738 3.534 ( -0.874 -1.573 0.000) 1.799 3.583 ( 2.502 -4.059 0.000) 4.768 3.594 ( -2.599 -1.972 -0.000) 3.263 3.845 ( -0.165 2.526 -0.000) 2.531 3.872 ( 0.722 -1.072 0.000) 1.292 3.990 ( 4.432 -1.002 0.000) 4.544 4.087 ( -6.792 0.953 -0.000) 6.858 4.289 ( 1.276 4.167 -0.000) 4.358 4.395 ( 0.040 -4.806 0.000) 4.806 4.718 ( 2.393 -1.053 0.000) 2.614 4.728 ( -1.508 0.788 -0.000) 1.702 4.975 ( 2.414 -0.056 0.000) 2.414 4.986 ( -0.991 2.483 -0.000) 2.674 5.283 ( 1.983 -1.014 0.000) 2.228 5.362 ( -3.143 -1.589 -0.000) 3.522 ======================= Grid point 7 (5/65) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.612 6.768 7.927) 10.441 0.658 ( -1.917 7.873 7.180) 10.826 1.052 ( -0.216 10.394 16.392) 19.411 1.516 ( -0.144 -1.664 -7.309) 7.497 1.625 ( 1.132 2.952 -2.268) 3.891 1.762 ( 0.897 2.520 -0.636) 2.749 1.915 ( -2.390 0.667 1.813) 3.073 2.002 ( 1.528 3.599 2.686) 4.743 2.177 ( -0.842 -7.955 0.021) 8.000 2.317 ( 1.519 -3.027 -3.583) 4.930 2.405 ( -0.955 -1.074 -1.283) 1.927 2.427 ( -0.183 -0.533 2.163) 2.235 2.662 ( -0.557 -1.066 1.042) 1.591 2.703 ( 0.671 -3.510 -3.541) 5.031 3.192 ( 1.470 2.734 4.026) 5.084 3.516 ( -0.765 0.363 -6.543) 6.598 3.569 ( 0.565 0.364 -3.566) 3.629 3.718 ( 0.654 3.234 0.181) 3.305 3.752 ( -1.205 0.105 1.842) 2.204 3.917 ( 1.080 -1.616 5.726) 6.047 3.989 ( -1.520 0.620 1.142) 2.000 4.135 ( -0.521 -1.619 4.750) 5.045 4.277 ( 6.406 -3.625 3.469) 8.137 4.482 ( -4.623 0.373 -2.598) 5.316 4.618 ( -0.638 -1.383 -1.192) 1.934 4.815 ( 2.919 1.697 0.679) 3.444 4.862 ( 0.178 3.083 -0.281) 3.100 4.875 ( -1.263 -0.602 4.250) 4.474 5.344 ( -0.739 -4.561 -5.514) 7.195 5.629 ( -1.104 0.461 3.722) 3.910 ======================= Grid point 8 (6/65) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 12.490 4.288 4.346) 13.902 0.802 ( 1.210 5.564 1.135) 5.806 1.144 ( -0.974 0.404 9.644) 9.702 1.491 ( 0.295 -1.637 -1.376) 2.159 1.724 ( 2.321 0.652 6.295) 6.741 1.838 ( 0.839 1.755 -6.026) 6.332 1.901 ( -2.396 2.346 -4.113) 5.307 2.024 ( -1.075 -0.187 1.922) 2.210 2.130 ( 3.387 2.898 2.210) 4.975 2.302 ( 0.041 -1.030 -3.248) 3.408 2.370 ( 0.615 -1.072 0.102) 1.240 2.411 ( -0.202 -0.511 1.657) 1.746 2.545 ( -3.209 -3.155 1.032) 4.617 2.655 ( -2.232 -1.426 -4.248) 5.007 3.326 ( 3.702 3.725 1.107) 5.367 3.499 ( -1.543 -0.125 -7.327) 7.488 3.605 ( 1.928 -2.627 0.650) 3.323 3.666 ( -2.070 -2.363 4.624) 5.590 3.803 ( 1.231 2.400 -0.667) 2.779 3.885 ( 0.155 -0.315 1.387) 1.430 3.948 ( -3.414 0.509 1.349) 3.706 4.195 ( 1.749 2.592 -1.189) 3.346 4.303 ( 2.240 -3.211 2.113) 4.449 4.414 ( -1.750 0.999 0.843) 2.185 4.596 ( 1.143 -1.218 -1.007) 1.950 4.827 ( -1.952 -0.407 3.956) 4.430 4.887 ( 1.653 1.713 -1.640) 2.891 4.991 ( 1.772 5.415 0.854) 5.761 5.224 ( -0.955 -4.674 -8.333) 9.602 5.560 ( -4.853 0.225 5.791) 7.559 ======================= Grid point 9 (7/65) ======================= q-point: (-0.73 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 2.375 3.516 -1.539) 4.514 0.989 ( 3.729 -0.820 0.524) 3.853 1.184 ( 7.934 3.125 7.721) 11.503 1.428 ( -2.008 -2.983 1.171) 3.782 1.727 ( 1.060 -5.399 1.845) 5.804 1.802 ( 2.339 -2.918 5.126) 6.345 1.934 ( -0.933 2.370 -6.483) 6.965 2.105 ( -1.366 5.546 -4.688) 7.389 2.238 ( -0.857 -3.231 -3.002) 4.493 2.266 ( 2.191 2.498 0.584) 3.374 2.377 ( -0.625 0.734 1.606) 1.873 2.410 ( 2.267 -0.575 1.525) 2.792 2.455 ( -2.101 0.180 2.907) 3.591 2.556 ( -4.611 -0.326 -4.255) 6.283 3.430 ( -1.412 -7.651 3.548) 8.551 3.438 ( 1.801 -1.296 -2.887) 3.641 3.506 ( 1.493 3.410 -1.557) 4.035 3.706 ( 0.776 2.064 0.302) 2.225 3.818 ( -2.183 -0.683 -2.297) 3.242 3.896 ( 1.366 -0.045 -0.025) 1.367 3.928 ( -1.509 2.653 1.823) 3.555 4.168 ( -4.325 -0.320 -3.306) 5.453 4.332 ( 1.877 -0.047 1.101) 2.176 4.432 ( -0.114 1.691 4.478) 4.788 4.612 ( 2.191 -0.365 -0.474) 2.271 4.776 ( -1.199 -1.220 2.636) 3.142 4.956 ( 0.308 2.423 -2.951) 3.830 5.136 ( 2.597 -2.513 -6.891) 7.781 5.170 ( -0.654 7.576 2.218) 7.921 5.432 ( -5.453 -1.919 3.197) 6.606 ======================= Grid point 10 (8/65) ======================= q-point: (-0.73 -0.02 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -1.564 -1.578 -2.892) 3.647 1.058 ( 1.108 -0.035 -0.040) 1.109 1.277 ( -4.171 -4.667 3.241) 7.048 1.490 ( 9.151 4.554 5.197) 11.466 1.568 ( 0.794 -8.310 -0.147) 8.349 1.843 ( 1.437 1.344 0.237) 1.982 1.919 ( -2.706 0.618 -1.546) 3.177 2.086 ( -3.735 -3.125 5.075) 7.034 2.153 ( 0.300 -0.359 -7.390) 7.404 2.326 ( -2.300 -1.944 -2.474) 3.897 2.412 ( 0.850 3.263 0.342) 3.389 2.434 ( -0.147 0.017 2.325) 2.330 2.443 ( 0.750 0.579 0.258) 0.982 2.517 ( 0.314 3.080 -1.329) 3.369 3.276 ( -0.194 -4.506 3.524) 5.724 3.454 ( 1.809 -0.452 -2.587) 3.189 3.627 ( 3.924 1.811 2.641) 5.065 3.732 ( -4.710 1.358 -2.505) 5.505 3.747 ( 1.074 -1.400 -1.701) 2.451 3.933 ( -2.028 2.125 0.092) 2.939 3.949 ( 1.780 0.497 -0.128) 1.853 4.101 ( -2.906 1.828 -0.648) 3.494 4.288 ( -1.281 -3.654 3.504) 5.222 4.490 ( 0.801 2.286 0.579) 2.490 4.656 ( 1.122 -0.445 -1.610) 2.012 4.749 ( 1.183 -0.079 3.226) 3.437 4.978 ( -2.402 1.055 -4.117) 4.882 5.103 ( -5.659 -0.908 1.683) 5.974 5.206 ( 1.131 -1.722 -6.302) 6.630 5.429 ( 1.692 6.053 3.879) 7.386 ======================= Grid point 11 (9/65) ======================= q-point: ( 0.27 -0.02 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( -8.742 -10.349 -0.844) 13.574 0.854 ( -4.186 -5.058 -0.056) 6.566 1.182 ( -1.328 -1.040 7.951) 8.128 1.493 ( 1.243 -0.981 0.468) 1.652 1.670 ( -0.345 1.034 2.368) 2.607 1.801 ( -3.357 -0.142 -1.273) 3.593 1.943 ( -1.132 2.682 -0.549) 2.963 2.036 ( 4.056 -1.101 5.192) 6.680 2.113 ( -2.919 -2.259 -3.761) 5.270 2.234 ( 0.069 0.953 -2.654) 2.821 2.415 ( -1.116 0.141 0.637) 1.293 2.432 ( 1.107 -1.673 0.160) 2.012 2.560 ( 4.837 2.067 -1.944) 5.608 2.623 ( 1.305 3.413 -0.672) 3.715 3.219 ( -1.118 -0.332 4.018) 4.183 3.487 ( 1.409 0.421 -1.840) 2.355 3.639 ( -2.309 -2.144 -5.523) 6.359 3.738 ( 3.770 -0.212 4.452) 5.838 3.745 ( -1.224 0.965 0.753) 1.731 3.908 ( -1.880 0.392 0.086) 1.923 3.995 ( 0.177 0.835 -2.461) 2.605 4.126 ( 0.225 3.374 3.132) 4.609 4.180 ( -0.884 -3.190 5.706) 6.597 4.529 ( 0.664 -0.422 -2.022) 2.170 4.635 ( 0.714 -2.356 -2.360) 3.410 4.798 ( -0.082 1.652 1.542) 2.261 4.914 ( -1.930 -1.996 1.136) 3.000 4.934 ( -5.402 0.509 -0.167) 5.429 5.270 ( 4.563 -0.848 -7.863) 9.131 5.577 ( 0.355 5.055 5.161) 7.233 ======================= Grid point 13 (10/65) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -10.433 3.336 8.643) 13.953 0.556 ( -4.664 12.334 7.989) 15.417 0.857 ( -7.986 7.587 24.016) 26.422 1.552 ( 0.842 -0.188 -7.956) 8.002 1.586 ( -1.416 0.144 -9.384) 9.492 1.727 ( -0.494 -0.109 3.868) 3.901 1.892 ( 0.517 0.854 4.315) 4.429 1.979 ( -3.763 2.928 1.060) 4.885 2.276 ( 5.013 -4.418 -2.858) 7.268 2.375 ( 1.149 -3.098 -3.729) 4.982 2.414 ( -0.025 1.653 -1.053) 1.961 2.442 ( 3.105 -2.956 5.432) 6.920 2.642 ( 1.107 -1.041 -2.191) 2.666 2.751 ( 2.305 -2.580 -0.757) 3.541 3.166 ( -2.050 1.161 5.032) 5.556 3.507 ( 0.506 0.908 -7.401) 7.474 3.590 ( -2.739 1.885 -6.514) 7.313 3.683 ( -0.690 -0.877 -0.779) 1.361 3.718 ( 0.113 1.661 2.308) 2.845 3.928 ( -0.798 -1.716 4.529) 4.908 3.988 ( 0.365 2.048 5.412) 5.798 4.182 ( 4.972 -2.761 6.942) 8.975 4.318 ( -2.223 -6.773 -0.216) 7.132 4.493 ( 2.153 3.735 -0.813) 4.387 4.648 ( 0.476 0.426 0.252) 0.687 4.778 ( -2.687 -1.001 -1.747) 3.358 4.839 ( -0.216 0.399 1.807) 1.863 4.892 ( 0.707 0.317 5.151) 5.209 5.451 ( -0.077 -0.178 0.018) 0.194 5.542 ( 4.551 -2.295 0.426) 5.114 ======================= Grid point 14 (11/65) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( -1.043 -1.642 -4.344) 4.760 0.836 ( 0.410 -0.405 -3.052) 3.106 1.219 ( -0.656 1.552 2.134) 2.719 1.536 ( -0.258 -2.048 0.985) 2.288 1.694 ( 1.469 -4.456 -1.793) 5.023 1.868 ( -1.269 -2.681 -2.681) 3.998 1.911 ( 1.951 -0.070 -0.176) 1.960 2.006 ( -1.403 0.515 4.119) 4.382 2.108 ( 0.440 4.012 -2.454) 4.723 2.231 ( -0.370 -0.101 -1.222) 1.281 2.367 ( 0.217 0.195 0.606) 0.672 2.439 ( -0.395 0.438 0.141) 0.606 2.550 ( 0.065 2.403 2.420) 3.411 2.663 ( 0.296 -0.191 0.334) 0.485 3.305 ( 0.113 -0.443 -1.742) 1.801 3.432 ( 1.345 -0.578 1.084) 1.821 3.565 ( -1.923 -1.657 0.243) 2.550 3.722 ( -0.470 -3.098 4.464) 5.454 3.794 ( 1.481 0.660 -1.014) 1.912 3.938 ( -1.922 1.685 -0.474) 2.599 3.988 ( 0.902 1.730 -2.240) 2.971 4.209 ( 1.674 0.289 -2.613) 3.117 4.268 ( -1.726 1.184 1.128) 2.377 4.443 ( 0.672 0.131 -0.086) 0.690 4.571 ( -0.298 0.942 -0.041) 0.989 4.855 ( 0.784 0.107 -0.604) 0.996 4.910 ( -0.864 -0.222 0.225) 0.920 4.986 ( -1.688 -4.422 -4.797) 6.739 5.133 ( 1.618 6.860 2.091) 7.352 5.678 ( 0.196 -0.882 0.802) 1.208 ======================= Grid point 15 (12/65) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 8.784 -3.494 -7.561) 12.105 0.853 ( 3.304 -2.210 -6.622) 7.723 1.273 ( 2.259 2.497 2.333) 4.097 1.442 ( -1.757 -3.572 1.858) 4.393 1.546 ( 1.439 -9.900 -2.208) 10.244 1.819 ( -1.524 0.464 -4.816) 5.072 1.966 ( 2.064 -0.667 -1.254) 2.505 1.976 ( -0.440 0.477 4.420) 4.468 2.212 ( -0.376 1.531 -4.286) 4.567 2.242 ( 0.910 2.735 0.150) 2.886 2.399 ( 1.994 -0.408 3.232) 3.819 2.435 ( -1.699 1.647 -0.103) 2.368 2.583 ( -1.859 0.343 4.109) 4.523 2.644 ( -3.419 3.906 0.415) 5.208 3.306 ( 0.803 -0.506 -7.306) 7.368 3.439 ( -2.560 -3.841 4.736) 6.613 3.494 ( 4.228 0.162 4.247) 5.995 3.666 ( 0.622 -1.855 2.475) 3.154 3.790 ( 1.042 -3.288 0.550) 3.492 3.937 ( -1.186 2.868 -1.491) 3.443 4.057 ( -0.460 2.810 -1.269) 3.117 4.214 ( -4.397 1.013 -1.779) 4.850 4.273 ( 0.816 2.018 -4.966) 5.422 4.497 ( 1.364 0.312 2.009) 2.448 4.614 ( 1.321 2.121 1.238) 2.789 4.791 ( -2.243 -3.627 0.231) 4.271 4.901 ( 1.221 1.102 -5.467) 5.709 4.970 ( 0.035 1.623 -4.892) 5.155 5.333 ( 3.103 7.544 1.031) 8.222 5.570 ( -6.808 -3.221 1.900) 7.767 ======================= Grid point 16 (13/65) ======================= q-point: (-0.46 -0.04 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.771 ( 2.938 -6.587 -8.345) 11.030 0.818 ( 3.267 -4.966 -9.044) 10.822 1.315 ( -2.638 -2.781 -0.116) 3.835 1.444 ( 6.646 1.203 -6.693) 9.508 1.491 ( 6.251 -0.209 10.271) 12.026 1.820 ( 0.234 1.375 -2.306) 2.695 1.931 ( -1.592 -0.872 -5.832) 6.108 2.019 ( 1.970 -0.686 5.155) 5.561 2.186 ( -2.569 -0.105 -2.938) 3.904 2.278 ( -1.983 -0.378 1.267) 2.384 2.387 ( -0.094 -1.540 1.048) 1.866 2.446 ( -0.477 1.063 -0.285) 1.199 2.580 ( -0.118 2.092 4.524) 4.986 2.637 ( -4.936 3.424 0.881) 6.072 3.307 ( 0.927 -1.817 -1.301) 2.419 3.371 ( 0.653 1.114 1.872) 2.274 3.574 ( 3.701 -2.220 1.987) 4.751 3.669 ( 2.112 -0.587 3.598) 4.213 3.767 ( 1.536 -0.931 0.001) 1.796 3.974 ( -1.477 2.509 -1.042) 3.092 4.042 ( -3.332 -0.191 -3.883) 5.120 4.178 ( -1.578 1.911 -1.093) 2.708 4.311 ( -1.529 1.915 1.208) 2.732 4.470 ( -0.790 -2.125 -2.036) 3.047 4.624 ( -1.592 -1.232 -0.391) 2.051 4.792 ( 2.422 2.271 2.764) 4.321 4.917 ( 1.175 -1.390 -4.159) 4.540 4.990 ( -1.153 0.289 -8.221) 8.306 5.304 ( -9.122 -2.874 1.684) 9.711 5.563 ( 3.072 6.372 1.124) 7.163 ======================= Grid point 18 (14/65) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( -1.571 10.607 5.820) 12.200 0.845 ( -0.172 2.357 3.836) 4.505 1.251 ( 2.811 2.111 -0.085) 3.516 1.517 ( -1.289 -1.366 1.617) 2.478 1.664 ( -6.640 -1.140 -5.973) 9.004 1.844 ( -1.266 -1.843 -1.330) 2.601 1.908 ( -0.601 0.057 8.714) 8.735 2.023 ( 1.694 0.814 -2.985) 3.527 2.137 ( 1.867 2.524 -1.829) 3.634 2.250 ( 0.429 1.041 0.284) 1.161 2.385 ( -0.230 1.709 1.339) 2.183 2.438 ( 0.731 -0.370 0.680) 1.065 2.534 ( 2.528 -1.460 -3.204) 4.335 2.599 ( -0.460 -4.896 -0.380) 4.933 3.322 ( -0.312 1.569 -4.309) 4.597 3.405 ( -2.375 -0.890 0.802) 2.660 3.620 ( 0.591 2.918 1.483) 3.326 3.717 ( -1.887 -1.358 -1.561) 2.800 3.776 ( -0.605 -0.265 -1.345) 1.498 3.940 ( 4.249 -1.629 4.660) 6.513 3.965 ( -0.121 -1.299 0.075) 1.307 4.170 ( -0.187 -2.086 -1.402) 2.520 4.287 ( 0.858 1.052 -3.107) 3.390 4.465 ( -0.371 1.773 3.291) 3.756 4.594 ( 1.126 1.825 1.147) 2.432 4.836 ( -1.608 -1.141 -3.084) 3.661 4.915 ( 1.270 -0.291 3.810) 4.026 5.033 ( -4.917 2.421 5.015) 7.429 5.118 ( 7.901 0.651 -3.068) 8.501 5.613 ( -1.415 -5.549 -0.291) 5.734 ======================= Grid point 19 (15/65) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -3.399 3.278 5.971) 7.613 0.957 ( -4.999 3.873 3.539) 7.246 1.344 ( -0.649 -0.971 6.347) 6.454 1.431 ( -3.994 0.902 -9.230) 10.097 1.579 ( -2.019 7.968 -2.582) 8.616 1.799 ( 0.107 -0.757 3.711) 3.789 1.935 ( 2.085 -0.437 3.777) 4.336 2.032 ( -2.294 0.483 -3.232) 3.993 2.198 ( 0.832 0.156 2.914) 3.035 2.260 ( -0.601 -1.129 1.505) 1.975 2.407 ( 0.694 -0.218 0.078) 0.732 2.439 ( -1.318 0.633 -1.609) 2.174 2.531 ( 3.003 -2.085 -1.485) 3.945 2.559 ( 3.780 -3.680 -2.388) 5.790 3.336 ( -2.287 0.249 5.114) 5.608 3.395 ( 1.636 4.074 -6.615) 7.939 3.579 ( -3.820 -1.795 -1.685) 4.545 3.695 ( -1.855 1.772 -1.347) 2.897 3.797 ( 1.574 1.009 0.273) 1.889 3.913 ( 0.355 -2.373 0.807) 2.531 4.004 ( 4.697 -3.290 3.563) 6.751 4.139 ( 1.693 -1.863 -0.111) 2.519 4.304 ( -1.674 1.195 1.413) 2.495 4.498 ( 0.683 0.390 -0.291) 0.839 4.641 ( -0.434 -0.125 -1.484) 1.551 4.777 ( -1.067 1.315 -2.097) 2.695 4.919 ( 0.104 -1.091 4.752) 4.877 4.984 ( -2.267 0.352 5.359) 5.829 5.360 ( 6.789 -2.003 -1.653) 7.269 5.430 ( -0.142 -2.051 -0.876) 2.235 ======================= Grid point 20 (16/65) ======================= q-point: ( 0.54 -0.04 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( -10.076 3.627 1.113) 10.767 0.863 ( -2.965 -0.564 1.323) 3.296 1.228 ( -1.674 -1.016 -3.111) 3.676 1.506 ( 2.033 2.092 -1.951) 3.510 1.717 ( -0.713 2.990 5.392) 6.207 1.819 ( 2.469 1.771 0.744) 3.128 1.952 ( 0.303 -1.759 -8.787) 8.967 1.986 ( -1.505 1.325 5.022) 5.408 2.141 ( -1.978 -3.042 4.416) 5.716 2.240 ( -0.983 0.866 2.175) 2.539 2.394 ( -2.129 -0.408 -2.769) 3.517 2.424 ( 0.808 0.176 -0.961) 1.268 2.536 ( 1.435 -2.508 -0.852) 3.012 2.610 ( 4.684 -0.375 -0.231) 4.704 3.319 ( -0.825 0.549 6.062) 6.142 3.457 ( -1.287 -2.101 -0.864) 2.611 3.547 ( 0.210 4.860 -4.205) 6.430 3.711 ( 0.331 1.933 -3.306) 3.844 3.821 ( -0.557 -1.257 1.881) 2.330 3.897 ( 1.549 -0.503 -0.364) 1.669 3.985 ( 1.091 -2.265 0.677) 2.604 4.183 ( 3.830 -1.258 3.359) 5.247 4.271 ( -2.438 0.720 2.974) 3.913 4.481 ( -1.732 -0.956 -3.114) 3.690 4.585 ( -1.723 -0.432 -1.821) 2.544 4.859 ( 1.576 0.193 3.213) 3.584 4.891 ( -0.361 1.223 -2.174) 2.521 4.974 ( -0.704 3.516 4.665) 5.884 5.175 ( -2.241 -7.216 -2.292) 7.896 5.617 ( 5.643 1.034 -0.950) 5.815 ======================= Grid point 21 (17/65) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.325 ( -2.865 -2.901 -13.832) 14.420 0.471 ( 2.614 -10.184 -11.398) 15.507 0.781 ( -0.214 -12.163 -26.381) 29.050 1.552 ( 0.435 1.497 10.781) 10.893 1.584 ( -0.655 -1.194 8.390) 8.499 1.732 ( -0.158 -0.074 -5.573) 5.576 1.897 ( 0.919 -1.534 -3.632) 4.049 1.924 ( -0.781 -3.651 -2.078) 4.273 2.334 ( 0.277 6.621 2.922) 7.242 2.379 ( -0.586 1.306 3.636) 3.908 2.412 ( 0.225 0.018 3.152) 3.160 2.490 ( 0.328 6.423 -5.781) 8.647 2.659 ( -0.092 -0.491 3.005) 3.047 2.779 ( -0.110 2.680 -0.484) 2.726 3.149 ( -0.222 -1.204 -5.628) 5.760 3.505 ( 1.320 -0.396 6.927) 7.062 3.548 ( -1.149 -2.616 6.729) 7.311 3.678 ( -0.445 0.942 -0.356) 1.102 3.737 ( 0.799 -0.950 0.947) 1.561 3.929 ( -2.152 -0.200 -5.293) 5.717 3.966 ( 1.748 -2.015 -4.760) 5.456 4.245 ( 2.573 8.798 -7.735) 11.994 4.357 ( -7.823 3.834 -1.921) 8.921 4.467 ( 5.079 -1.112 1.629) 5.449 4.643 ( 0.190 0.722 -0.156) 0.763 4.773 ( -1.457 -1.712 -0.461) 2.295 4.841 ( -0.026 1.195 -2.324) 2.614 4.890 ( 0.515 0.650 -5.548) 5.610 5.427 ( 0.058 2.940 1.058) 3.126 5.613 ( 0.778 -0.650 -0.290) 1.054 ======================= Grid point 23 (18/65) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 8.135 10.856 -2.903) 13.873 0.742 ( 6.304 6.465 -5.534) 10.590 1.070 ( 9.553 1.784 -15.775) 18.528 1.525 ( -1.793 1.053 3.977) 4.487 1.620 ( 2.809 0.555 5.543) 6.239 1.745 ( 1.876 -0.106 -0.327) 1.907 1.914 ( 1.042 -1.849 -2.990) 3.667 2.037 ( 2.880 3.816 -1.293) 4.953 2.164 ( -5.981 -2.276 -0.783) 6.447 2.287 ( -4.162 -1.262 3.953) 5.877 2.403 ( -0.399 -1.120 -2.434) 2.709 2.442 ( 0.445 1.185 0.983) 1.603 2.628 ( -0.725 -3.132 0.422) 3.243 2.675 ( -4.241 -1.873 2.851) 5.443 3.192 ( 1.308 1.699 -4.474) 4.961 3.512 ( -0.592 -0.347 3.630) 3.694 3.607 ( 0.555 2.412 6.691) 7.134 3.704 ( 2.144 -0.724 0.801) 2.400 3.765 ( 1.629 0.521 -3.732) 4.105 3.899 ( -0.855 -0.320 -2.580) 2.737 3.998 ( -0.496 -1.447 -2.609) 3.025 4.145 ( -0.801 -0.656 -4.401) 4.521 4.204 ( -3.677 1.116 -2.952) 4.846 4.533 ( 0.515 -0.145 1.737) 1.818 4.650 ( -0.447 1.616 1.460) 2.223 4.777 ( 1.269 0.092 0.844) 1.527 4.857 ( 1.489 -0.231 -1.727) 2.292 4.898 ( 0.415 0.979 -2.417) 2.641 5.373 ( -4.986 1.805 3.561) 6.388 5.563 ( 1.687 -6.710 -2.755) 7.447 ======================= Grid point 24 (19/65) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 4.504 2.595 0.685) 5.243 1.021 ( 4.392 4.586 -0.146) 6.352 1.209 ( 2.697 1.727 -8.048) 8.662 1.582 ( -0.622 4.398 3.640) 5.743 1.617 ( -2.552 -0.236 -3.941) 4.701 1.831 ( 2.324 2.335 2.441) 4.100 1.882 ( 1.147 -2.526 0.125) 2.777 2.046 ( -0.685 -0.659 -6.080) 6.154 2.167 ( -0.277 3.084 5.492) 6.304 2.241 ( 3.211 1.498 -1.232) 3.751 2.398 ( 1.068 -1.473 -0.546) 1.900 2.446 ( -0.926 -0.462 -1.648) 1.945 2.508 ( -3.477 -2.471 3.289) 5.386 2.550 ( -2.462 -3.347 1.458) 4.404 3.273 ( 0.144 4.761 -2.609) 5.431 3.501 ( -2.088 1.691 0.563) 2.745 3.629 ( 3.265 -3.274 4.507) 6.457 3.716 ( -3.205 -3.025 -3.679) 5.740 3.752 ( 0.478 2.134 1.447) 2.622 3.883 ( 1.278 -1.677 1.424) 2.544 3.987 ( 1.084 -0.109 1.667) 1.991 4.080 ( -2.562 -0.920 -1.425) 3.072 4.262 ( 1.140 4.195 -5.004) 6.628 4.502 ( -0.229 -2.659 -0.121) 2.671 4.679 ( -0.607 1.597 1.916) 2.567 4.765 ( -0.503 -1.660 -2.433) 2.988 4.939 ( 1.996 1.131 1.547) 2.767 4.964 ( 4.789 2.538 -1.013) 5.513 5.283 ( -4.506 0.177 3.907) 5.966 5.445 ( 0.343 -6.415 -2.607) 6.932 ======================= Grid point 25 (20/65) ======================= q-point: ( 0.80 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.976 ( 0.151 1.302 1.240) 1.804 1.011 ( -1.025 -2.574 -1.956) 3.392 1.364 ( -0.984 0.729 -2.283) 2.591 1.382 ( -3.237 -1.416 -5.143) 6.240 1.762 ( -1.964 6.694 -0.514) 6.995 1.843 ( -1.345 1.200 -3.242) 3.709 1.911 ( 1.074 0.581 4.580) 4.740 2.051 ( 3.415 -5.317 1.079) 6.411 2.223 ( -0.630 4.605 2.875) 5.465 2.340 ( -0.155 -3.128 -0.316) 3.148 2.348 ( -1.978 -1.262 1.489) 2.778 2.423 ( 2.846 0.545 -1.023) 3.073 2.440 ( 0.091 0.614 -2.012) 2.106 2.468 ( 0.910 -1.625 1.614) 2.464 3.409 ( 0.541 7.365 -1.467) 7.529 3.485 ( -2.870 2.202 2.318) 4.297 3.546 ( -1.943 -5.260 -0.339) 5.617 3.660 ( 4.430 -3.965 -0.471) 5.964 3.797 ( -0.330 2.238 3.279) 3.983 3.873 ( 2.145 -3.002 2.078) 4.234 3.969 ( -3.796 1.428 -0.470) 4.083 4.076 ( 3.983 -0.585 1.411) 4.266 4.360 ( -0.488 2.903 -3.744) 4.763 4.430 ( -0.085 -2.939 -3.752) 4.767 4.664 ( -2.535 1.121 1.039) 2.959 4.752 ( 1.487 -0.979 -0.337) 1.812 4.965 ( -1.069 0.850 0.786) 1.576 5.090 ( 4.457 -2.846 -2.160) 5.712 5.237 ( -4.004 0.778 3.255) 5.218 5.343 ( 2.679 -1.252 -0.388) 2.983 ======================= Grid point 26 (21/65) ======================= q-point: (-0.20 -0.05 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -3.675 -4.169 -1.015) 5.650 0.976 ( -7.925 -2.329 -1.980) 8.494 1.149 ( -3.044 -0.477 -9.938) 10.405 1.504 ( -0.562 4.065 0.222) 4.109 1.772 ( -2.112 -0.529 -4.414) 4.922 1.847 ( 0.693 -2.995 4.107) 5.130 1.869 ( -0.396 -3.711 6.517) 7.510 2.007 ( 0.619 0.949 -2.738) 2.963 2.202 ( -3.511 -3.214 -2.011) 5.167 2.272 ( 2.126 -0.444 1.432) 2.601 2.375 ( 0.821 0.441 -0.477) 1.047 2.430 ( -1.382 1.145 -0.561) 1.880 2.476 ( 2.199 2.729 -0.883) 3.615 2.585 ( 4.375 2.037 4.362) 6.505 3.388 ( -1.756 -5.791 -0.338) 6.061 3.485 ( -0.882 1.778 6.239) 6.548 3.603 ( 2.243 6.532 -3.893) 7.928 3.648 ( 0.108 -1.338 -1.027) 1.690 3.811 ( 0.313 -2.421 2.577) 3.549 3.879 ( 2.480 0.448 -0.126) 2.524 3.918 ( -2.551 0.208 -1.042) 2.763 4.175 ( 3.999 -0.114 3.660) 5.422 4.313 ( -1.064 -1.965 -2.712) 3.514 4.429 ( -1.204 1.773 -4.218) 4.731 4.641 ( -2.827 1.740 0.830) 3.422 4.781 ( 2.417 0.030 -2.344) 3.367 4.922 ( -1.994 -1.598 1.454) 2.940 5.021 ( -0.510 -5.968 -1.461) 6.165 5.223 ( -1.157 5.725 3.848) 6.995 5.450 ( 5.114 -0.229 -2.370) 5.641 ======================= Grid point 27 (22/65) ======================= q-point: (-0.20 -0.05 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.633 ( -12.015 -4.639 -6.028) 14.220 0.669 ( -4.998 -6.660 -6.559) 10.599 1.060 ( -1.236 -8.146 -15.924) 17.929 1.529 ( -1.519 1.625 7.487) 7.811 1.645 ( -0.380 -4.833 2.275) 5.355 1.773 ( -0.201 -3.509 2.227) 4.161 1.868 ( 1.257 1.248 -2.849) 3.355 2.058 ( -2.939 -3.506 -1.454) 4.800 2.142 ( 2.173 6.992 -0.535) 7.342 2.333 ( 1.122 2.043 2.352) 3.311 2.385 ( 0.576 0.934 -1.292) 1.695 2.427 ( -0.702 0.494 -0.976) 1.300 2.610 ( 3.437 2.351 -0.371) 4.181 2.694 ( 1.722 2.507 4.293) 5.261 3.235 ( -2.098 -4.283 -3.013) 5.641 3.502 ( 0.138 0.113 8.260) 8.262 3.605 ( -1.635 -0.152 1.626) 2.312 3.723 ( 0.923 -0.256 -0.318) 1.009 3.743 ( -1.527 -2.616 -1.426) 3.349 3.915 ( 1.038 2.379 -5.355) 5.951 3.954 ( 1.685 1.136 -3.038) 3.655 4.149 ( -1.402 -1.194 -1.348) 2.283 4.351 ( 4.590 -0.260 2.159) 5.079 4.425 ( -3.979 3.023 -2.386) 5.538 4.625 ( -1.225 1.378 0.280) 1.865 4.835 ( 1.807 -0.679 -0.893) 2.127 4.860 ( -0.104 -0.892 -1.055) 1.386 4.888 ( -2.564 -3.051 -1.217) 4.167 5.349 ( -1.295 6.704 3.578) 7.709 5.539 ( 6.035 -1.609 -3.680) 7.249 ======================= Grid point 28 (23/65) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( -1.357 8.474 -0.000) 8.582 0.282 ( -0.404 13.494 -0.000) 13.500 0.502 ( 0.329 21.946 -0.000) 21.949 1.621 ( 0.776 -2.623 0.000) 2.735 1.703 ( -1.045 -2.011 0.000) 2.266 1.755 ( 1.056 2.767 -0.000) 2.962 1.818 ( -0.179 2.686 -0.000) 2.692 1.922 ( 0.134 -0.203 0.000) 0.243 2.294 ( -0.057 0.540 -0.000) 0.543 2.379 ( 0.110 -7.543 0.000) 7.544 2.411 ( -0.251 0.883 -0.000) 0.918 2.457 ( -0.295 -0.932 0.000) 0.977 2.687 ( -0.300 -1.656 0.000) 1.683 2.771 ( 0.344 -0.688 0.000) 0.769 3.097 ( 0.376 1.824 -0.000) 1.862 3.582 ( 0.039 3.573 -0.000) 3.573 3.603 ( -0.159 1.065 -0.000) 1.077 3.677 ( 0.143 -4.042 0.000) 4.045 3.733 ( -0.009 0.234 -0.000) 0.234 3.849 ( -0.012 -0.074 0.000) 0.075 3.911 ( -0.504 3.804 -0.000) 3.837 4.107 ( 0.230 -1.240 0.000) 1.261 4.344 ( 7.179 -4.746 0.000) 8.606 4.487 ( -5.977 1.617 -0.000) 6.192 4.641 ( -0.384 -0.008 -0.000) 0.384 4.770 ( 1.239 1.906 -0.000) 2.273 4.832 ( -0.849 -0.339 -0.000) 0.915 4.840 ( 0.837 0.343 0.000) 0.904 5.451 ( 0.018 -0.074 0.000) 0.076 5.593 ( -1.561 -1.593 0.000) 2.230 ======================= Grid point 29 (24/65) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 16.326 4.579 0.000) 16.956 0.595 ( 4.330 9.998 -0.000) 10.895 0.898 ( 1.654 11.183 -0.000) 11.305 1.623 ( 0.045 -4.575 0.000) 4.575 1.627 ( 1.251 2.419 -0.000) 2.723 1.820 ( -1.211 2.561 -0.000) 2.833 1.854 ( 0.498 4.618 -0.000) 4.645 2.019 ( 3.254 2.989 0.000) 4.419 2.143 ( -3.013 -9.299 0.000) 9.775 2.319 ( 0.234 0.619 -0.000) 0.662 2.391 ( -3.045 -0.927 -0.000) 3.183 2.422 ( 1.330 -1.115 0.000) 1.736 2.604 ( -2.156 -3.183 0.000) 3.844 2.740 ( -1.855 -1.412 -0.000) 2.331 3.208 ( 2.447 5.327 -0.000) 5.862 3.608 ( -1.524 -0.164 -0.000) 1.533 3.629 ( 0.224 -1.622 0.000) 1.637 3.663 ( 2.430 -1.171 0.000) 2.697 3.751 ( 0.619 2.782 -0.000) 2.850 3.852 ( 0.655 0.014 0.000) 0.655 3.926 ( -1.810 0.105 -0.000) 1.813 4.136 ( 1.835 2.585 -0.000) 3.170 4.373 ( -4.845 0.152 -0.000) 4.848 4.401 ( 4.163 -4.120 0.000) 5.857 4.630 ( 0.883 -0.862 0.000) 1.234 4.794 ( -1.414 -0.842 -0.000) 1.646 4.880 ( 1.270 1.184 0.000) 1.736 4.885 ( 2.258 4.081 -0.000) 4.664 5.436 ( -5.761 -3.540 -0.000) 6.762 5.447 ( -0.184 -0.326 0.000) 0.375 ======================= Grid point 30 (25/65) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 4.041 4.944 -0.000) 6.385 0.957 ( 9.164 2.976 0.000) 9.635 1.041 ( 3.786 2.108 0.000) 4.334 1.507 ( -1.109 -5.440 0.000) 5.552 1.718 ( 3.458 -0.022 0.000) 3.458 1.911 ( -0.156 -6.226 0.000) 6.228 1.945 ( -0.884 9.800 -0.000) 9.840 1.960 ( -1.303 2.877 -0.000) 3.158 2.171 ( 4.195 4.110 0.000) 5.873 2.285 ( -2.493 0.682 -0.000) 2.585 2.378 ( 0.671 1.072 -0.000) 1.265 2.421 ( 1.842 -2.164 0.000) 2.842 2.465 ( -3.350 -4.586 0.000) 5.679 2.631 ( -4.938 -1.743 -0.000) 5.237 3.387 ( 2.272 5.988 -0.000) 6.405 3.554 ( -1.074 -5.446 0.000) 5.551 3.563 ( -0.633 -2.778 0.000) 2.849 3.634 ( -0.777 1.032 -0.000) 1.292 3.840 ( 0.786 2.970 -0.000) 3.072 3.873 ( -0.808 0.400 -0.000) 0.902 3.912 ( 2.523 -1.081 0.000) 2.745 4.239 ( -6.772 -0.722 -0.000) 6.811 4.256 ( 1.867 4.345 -0.000) 4.729 4.378 ( 1.436 -3.610 0.000) 3.885 4.653 ( 3.052 -1.456 0.000) 3.382 4.753 ( -1.171 -0.008 -0.000) 1.171 4.938 ( 1.474 1.361 0.000) 2.006 5.009 ( -0.096 5.198 -0.000) 5.199 5.274 ( -2.163 -2.493 0.000) 3.301 5.414 ( -1.769 -1.219 -0.000) 2.148 ======================= Grid point 31 (26/65) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 2.100 2.730 -0.000) 3.444 0.988 ( -1.298 -0.592 -0.000) 1.426 1.326 ( 8.782 5.679 0.000) 10.459 1.340 ( -4.718 -4.721 0.000) 6.675 1.771 ( 0.922 -7.774 0.000) 7.829 1.794 ( 4.084 0.283 0.000) 4.094 1.969 ( -1.963 -0.076 -0.000) 1.964 2.044 ( -4.643 2.263 -0.000) 5.165 2.292 ( -1.858 -4.003 0.000) 4.413 2.321 ( 1.186 3.120 -0.000) 3.338 2.362 ( 5.424 3.815 0.000) 6.631 2.394 ( -1.648 -1.304 -0.000) 2.101 2.417 ( 0.284 -0.429 0.000) 0.514 2.493 ( -4.238 1.243 -0.000) 4.416 3.393 ( 0.628 -8.172 0.000) 8.196 3.511 ( 1.633 -2.547 0.000) 3.025 3.544 ( 1.522 4.785 -0.000) 5.021 3.654 ( -3.600 4.448 -0.000) 5.722 3.844 ( -0.389 -1.606 0.000) 1.653 3.891 ( -0.678 1.785 -0.000) 1.909 3.964 ( 4.836 -1.418 0.000) 5.039 4.095 ( -5.465 0.178 -0.000) 5.468 4.313 ( -1.079 -3.138 0.000) 3.318 4.383 ( 1.029 4.804 -0.000) 4.913 4.681 ( 2.796 -1.181 0.000) 3.036 4.741 ( -0.105 -0.631 0.000) 0.639 4.988 ( -0.733 2.155 -0.000) 2.276 5.051 ( -4.731 2.422 -0.000) 5.315 5.284 ( 4.066 1.156 0.000) 4.227 5.331 ( -2.377 -1.261 -0.000) 2.691 ======================= Grid point 33 (27/65) ======================= q-point: ( 0.07 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -6.191 -1.616 -0.000) 6.399 1.006 ( -4.184 -3.350 -0.000) 5.360 1.115 ( -5.691 -3.811 -0.000) 6.849 1.586 ( 4.057 4.954 -0.000) 6.404 1.604 ( 1.340 -8.932 0.000) 9.032 1.879 ( -1.331 -2.789 0.000) 3.091 1.909 ( -3.527 0.761 -0.000) 3.608 1.944 ( 3.897 1.264 0.000) 4.097 2.204 ( -6.906 -3.588 -0.000) 7.783 2.257 ( 0.908 0.994 -0.000) 1.346 2.394 ( -1.549 0.199 -0.000) 1.562 2.418 ( 2.117 0.807 0.000) 2.266 2.547 ( 0.956 3.424 -0.000) 3.555 2.561 ( 5.391 3.015 0.000) 6.176 3.250 ( 0.234 -6.110 0.000) 6.114 3.508 ( 1.854 -1.037 0.000) 2.124 3.672 ( -2.778 3.983 -0.000) 4.856 3.672 ( 2.956 2.214 0.000) 3.693 3.785 ( -0.675 -3.085 0.000) 3.158 3.893 ( -1.606 0.845 -0.000) 1.815 4.015 ( -4.549 1.715 -0.000) 4.862 4.058 ( 6.535 -1.417 0.000) 6.687 4.201 ( -1.617 -4.276 0.000) 4.571 4.500 ( 0.289 4.435 -0.000) 4.445 4.699 ( -0.515 -2.278 0.000) 2.336 4.738 ( 1.678 1.806 -0.000) 2.466 4.956 ( -3.548 -1.200 -0.000) 3.746 4.958 ( -3.289 -1.863 -0.000) 3.780 5.343 ( 0.631 4.812 -0.000) 4.854 5.396 ( 2.379 1.613 0.000) 2.875 ======================= Grid point 34 (28/65) ======================= q-point: ( 0.07 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.628 ( -7.345 -15.999 0.000) 17.604 0.633 ( -12.074 -4.424 -0.000) 12.859 0.902 ( -12.852 -1.905 -0.000) 12.993 1.541 ( 2.250 -0.377 0.000) 2.281 1.689 ( 2.414 -0.879 0.000) 2.569 1.789 ( -2.646 0.289 -0.000) 2.662 1.861 ( -3.176 1.336 -0.000) 3.445 2.007 ( -3.354 -3.946 0.000) 5.179 2.154 ( 8.646 2.981 0.000) 9.146 2.317 ( -0.035 0.251 -0.000) 0.254 2.395 ( 0.776 2.841 -0.000) 2.945 2.442 ( 0.234 -1.016 0.000) 1.043 2.628 ( 1.646 1.884 -0.000) 2.502 2.706 ( 3.288 1.801 0.000) 3.749 3.150 ( -1.496 -2.065 0.000) 2.550 3.557 ( 3.104 0.833 0.000) 3.214 3.686 ( -1.074 -3.758 0.000) 3.908 3.703 ( -1.494 -1.796 0.000) 2.336 3.710 ( -1.184 2.804 -0.000) 3.044 3.864 ( -0.957 -0.567 -0.000) 1.112 3.981 ( -3.263 2.510 -0.000) 4.116 4.097 ( -0.050 -2.696 0.000) 2.697 4.171 ( 6.334 -0.417 0.000) 6.348 4.552 ( -0.647 0.593 -0.000) 0.878 4.660 ( -0.393 -0.517 0.000) 0.649 4.807 ( 0.500 2.120 -0.000) 2.178 4.836 ( -2.728 -2.602 -0.000) 3.770 4.868 ( -1.007 -1.990 0.000) 2.230 5.443 ( 0.626 0.239 0.000) 0.671 5.499 ( 1.570 5.936 -0.000) 6.140 ======================= Grid point 36 (29/65) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -2.646 7.683 2.734) 8.574 0.805 ( -1.219 5.796 0.279) 5.929 1.163 ( -0.816 0.791 8.260) 8.338 1.491 ( -0.026 -0.734 -0.180) 0.756 1.684 ( 1.165 1.683 6.008) 6.347 1.816 ( 1.148 2.042 -4.010) 4.644 1.952 ( -1.936 -0.236 -3.089) 3.653 2.041 ( 0.846 -0.446 3.909) 4.024 2.076 ( -0.033 2.804 -0.016) 2.804 2.271 ( 2.155 -1.297 -4.449) 5.111 2.383 ( -1.707 -1.311 -1.120) 2.426 2.420 ( -0.298 0.109 1.532) 1.564 2.582 ( -0.211 -4.512 -0.203) 4.521 2.673 ( 0.777 -0.917 -1.238) 1.725 3.251 ( 2.969 2.439 2.536) 4.604 3.510 ( 1.081 -0.806 -4.332) 4.537 3.590 ( -1.515 1.285 -3.081) 3.666 3.711 ( -1.944 -4.305 5.588) 7.317 3.771 ( 1.416 1.779 -0.014) 2.274 3.899 ( -0.985 0.619 1.897) 2.226 4.005 ( -1.154 0.789 -1.723) 2.219 4.151 ( 1.165 2.375 3.003) 4.002 4.215 ( 4.665 -1.828 4.639) 6.828 4.485 ( -3.482 -0.098 -2.698) 4.406 4.595 ( -1.035 -0.640 -2.063) 2.396 4.837 ( 1.778 0.462 0.771) 1.993 4.876 ( -1.518 0.904 1.796) 2.520 4.957 ( 1.427 5.429 0.782) 5.668 5.249 ( -1.179 -4.022 -9.894) 10.745 5.626 ( -0.697 -0.702 6.313) 6.391 ======================= Grid point 37 (30/65) ======================= q-point: (-0.66 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 9.872 2.795 -0.039) 10.260 0.903 ( 0.759 4.108 -2.131) 4.689 1.126 ( -0.348 -0.978 6.188) 6.275 1.461 ( -1.019 -1.647 0.991) 2.176 1.729 ( -0.503 0.274 8.413) 8.432 1.750 ( 1.436 -7.020 2.351) 7.542 1.947 ( -0.182 2.973 -7.273) 7.859 2.118 ( -0.130 2.109 -6.564) 6.896 2.182 ( 3.505 2.944 -0.206) 4.582 2.292 ( -1.110 0.628 -2.126) 2.480 2.346 ( 1.697 -0.813 2.075) 2.801 2.401 ( -0.841 -0.574 0.229) 1.044 2.504 ( -1.802 -0.504 2.649) 3.243 2.632 ( -2.401 -0.597 -2.177) 3.295 3.377 ( 4.114 1.180 0.271) 4.288 3.462 ( -1.476 -5.928 3.095) 6.848 3.516 ( -2.472 -0.917 -5.010) 5.662 3.663 ( 2.512 -0.057 0.848) 2.652 3.827 ( 1.269 -0.720 0.041) 1.460 3.892 ( -0.785 1.343 0.582) 1.661 3.978 ( -2.989 2.226 1.718) 4.104 4.223 ( 0.113 -0.638 1.275) 1.430 4.291 ( 1.826 2.886 -1.418) 3.698 4.439 ( -1.043 1.276 0.980) 1.917 4.584 ( 0.263 0.380 -1.285) 1.365 4.811 ( -1.904 -1.676 3.502) 4.324 4.934 ( 1.693 3.081 -2.282) 4.191 5.082 ( 1.401 1.677 -4.346) 4.865 5.193 ( -0.785 3.321 -5.604) 6.561 5.546 ( -4.590 -1.529 6.438) 8.053 ======================= Grid point 38 (31/65) ======================= q-point: (-0.66 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 0.989 -1.273 -4.871) 5.131 1.006 ( 3.119 1.260 -1.285) 3.601 1.258 ( 10.351 3.120 7.453) 13.131 1.360 ( -2.297 -4.999 1.528) 5.710 1.567 ( -1.144 -5.880 0.435) 6.006 1.801 ( 2.172 1.620 5.686) 6.299 1.972 ( -1.882 1.178 -5.592) 6.017 2.109 ( 1.202 -4.148 -6.708) 7.978 2.214 ( -4.946 0.777 0.063) 5.007 2.315 ( 2.034 1.600 -3.506) 4.358 2.385 ( 1.724 -0.377 2.661) 3.193 2.408 ( 1.497 0.820 0.943) 1.950 2.468 ( -1.872 1.080 3.451) 4.072 2.571 ( -4.030 1.432 -1.419) 4.506 3.289 ( -1.206 -4.893 4.418) 6.702 3.433 ( 0.377 0.783 -4.022) 4.114 3.543 ( 3.836 -0.135 1.459) 4.106 3.706 ( 2.608 -1.687 -2.158) 3.783 3.796 ( -0.395 -1.799 -0.747) 1.988 3.922 ( -1.324 3.092 -0.283) 3.375 3.989 ( -1.388 2.474 4.457) 5.283 4.169 ( -2.962 0.093 -1.213) 3.202 4.322 ( -2.204 -0.356 -1.500) 2.690 4.475 ( 0.453 1.945 1.729) 2.641 4.633 ( 1.155 1.850 -0.696) 2.289 4.732 ( -0.126 -1.973 2.567) 3.240 5.025 ( -1.412 2.509 -6.068) 6.717 5.100 ( 2.074 -0.082 -5.948) 6.300 5.314 ( -5.756 2.918 2.693) 6.993 5.395 ( -0.298 1.339 2.923) 3.229 ======================= Grid point 39 (32/65) ======================= q-point: (-0.66 -0.09 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -1.273 -2.624 -4.000) 4.950 0.938 ( -4.762 -9.582 -4.407) 11.572 1.183 ( -0.009 -2.908 6.041) 6.705 1.462 ( 2.462 -0.648 2.448) 3.531 1.600 ( 5.782 4.118 4.620) 8.470 1.884 ( -3.328 0.985 -4.548) 5.721 1.912 ( 1.592 -1.400 5.881) 6.251 2.031 ( -1.436 0.305 -1.034) 1.796 2.151 ( -1.655 -0.329 -5.519) 5.771 2.287 ( -2.890 -1.487 -1.689) 3.663 2.421 ( -0.083 -2.336 -1.361) 2.704 2.430 ( 0.120 -0.268 0.999) 1.042 2.478 ( 1.679 2.556 0.839) 3.171 2.593 ( 1.200 3.633 1.435) 4.087 3.234 ( -0.289 0.509 3.662) 3.708 3.465 ( 0.548 1.226 -3.502) 3.751 3.628 ( 5.661 -1.255 4.752) 7.497 3.676 ( -0.411 -3.385 -3.841) 5.136 3.771 ( -0.853 0.856 -0.069) 1.210 3.947 ( -0.423 -0.512 2.014) 2.121 4.002 ( -2.336 3.308 -1.168) 4.215 4.142 ( -0.911 1.456 2.106) 2.718 4.228 ( -3.847 -1.116 1.927) 4.445 4.512 ( 0.854 -0.379 -1.875) 2.095 4.627 ( -0.083 -1.758 -1.673) 2.429 4.782 ( 1.410 2.651 2.195) 3.719 4.960 ( -2.437 -2.524 -1.481) 3.808 5.087 ( -8.461 -0.499 0.597) 8.497 5.190 ( 2.767 0.229 -10.598) 10.955 5.551 ( 1.992 4.605 6.212) 7.986 ======================= Grid point 43 (33/65) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.613 ( -2.578 -2.118 -10.510) 11.027 0.808 ( 1.248 -2.906 -8.914) 9.458 1.267 ( -1.281 2.470 3.372) 4.372 1.464 ( 0.021 -4.672 -3.308) 5.725 1.512 ( 1.647 -9.872 0.840) 10.044 1.844 ( -0.010 -0.008 -4.509) 4.509 1.919 ( 0.786 0.438 0.909) 1.278 2.001 ( -1.040 -1.179 1.660) 2.286 2.201 ( 1.182 4.083 -1.941) 4.672 2.249 ( -1.564 2.089 0.893) 2.758 2.371 ( 0.321 -0.082 2.232) 2.257 2.460 ( -0.214 1.961 -0.572) 2.054 2.603 ( 0.039 0.624 5.082) 5.120 2.681 ( 0.216 3.229 0.950) 3.373 3.294 ( 0.350 -0.411 -5.402) 5.429 3.412 ( 2.897 -1.209 2.865) 4.250 3.507 ( -3.532 -3.470 3.063) 5.822 3.662 ( -0.099 -2.152 4.347) 4.851 3.770 ( 0.864 -2.698 0.469) 2.872 3.971 ( -2.137 1.807 -0.538) 2.850 4.048 ( 1.025 1.990 -3.247) 3.944 4.221 ( 1.892 0.949 -1.637) 2.675 4.324 ( -2.512 4.171 -1.714) 5.162 4.450 ( 1.653 0.478 -0.446) 1.777 4.606 ( -0.384 2.183 -0.227) 2.228 4.833 ( 0.057 -3.640 2.308) 4.310 4.883 ( -0.621 1.232 -5.900) 6.059 4.978 ( -0.967 1.856 -6.974) 7.281 5.286 ( 1.058 7.259 1.055) 7.411 5.643 ( 0.413 -2.379 2.100) 3.200 ======================= Grid point 44 (34/65) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.668 ( 7.499 -0.300 -11.409) 13.657 0.736 ( 2.615 -8.527 -10.756) 13.973 1.301 ( 2.965 -0.404 -15.528) 15.814 1.376 ( -1.258 -2.487 8.793) 9.224 1.404 ( 3.103 -2.189 4.413) 5.822 1.833 ( -1.340 1.113 -3.051) 3.513 1.940 ( 1.351 -1.895 0.881) 2.489 1.974 ( 1.339 -0.536 -1.667) 2.204 2.242 ( -2.690 1.905 -0.034) 3.296 2.306 ( -0.181 1.938 2.380) 3.074 2.372 ( 1.294 -1.682 3.297) 3.921 2.488 ( -3.195 2.637 -0.206) 4.148 2.583 ( -0.256 0.268 3.912) 3.930 2.731 ( -3.207 3.465 1.906) 5.092 3.295 ( 0.079 -0.542 -7.230) 7.251 3.379 ( -1.359 -1.471 4.507) 4.932 3.480 ( 5.107 -1.771 5.245) 7.532 3.641 ( 0.501 -0.494 2.843) 2.929 3.727 ( 1.469 -1.969 0.842) 2.597 3.997 ( -0.286 2.341 -2.745) 3.619 4.061 ( 0.534 -1.891 -1.966) 2.780 4.232 ( -2.301 1.081 3.194) 4.082 4.356 ( -2.820 4.765 -4.858) 7.366 4.485 ( -0.065 -1.527 -0.093) 1.531 4.650 ( -0.425 0.637 -0.389) 0.858 4.757 ( 0.210 0.546 1.058) 1.208 4.924 ( -1.904 1.161 -7.309) 7.641 5.010 ( -0.032 1.577 -6.793) 6.973 5.449 ( -0.665 -0.136 0.344) 0.761 5.527 ( -3.183 2.713 1.952) 4.615 ======================= Grid point 47 (35/65) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -1.178 2.890 2.507) 4.003 1.024 ( -1.430 4.568 2.854) 5.573 1.300 ( 2.278 2.763 3.319) 4.882 1.511 ( -0.287 0.164 1.649) 1.681 1.670 ( -5.919 3.231 -9.910) 11.987 1.820 ( -1.334 -0.332 0.394) 1.430 1.895 ( 0.870 -0.995 4.174) 4.378 2.045 ( 0.960 0.536 2.734) 2.947 2.185 ( 0.529 1.703 -4.624) 4.956 2.270 ( -0.372 1.228 2.472) 2.785 2.403 ( -0.066 -1.386 1.480) 2.029 2.436 ( 1.024 0.419 0.335) 1.156 2.486 ( 0.885 -2.645 -0.330) 2.809 2.506 ( 1.034 -2.930 -2.738) 4.142 3.366 ( 1.043 2.526 -5.915) 6.516 3.408 ( -4.172 1.398 1.856) 4.775 3.658 ( -1.050 -4.107 0.494) 4.268 3.674 ( 3.432 1.595 2.368) 4.464 3.763 ( -1.222 -1.074 -2.237) 2.766 3.899 ( 3.542 -3.017 2.538) 5.300 3.940 ( -1.325 0.685 0.924) 1.754 4.117 ( 0.909 -2.777 -2.384) 3.771 4.334 ( -0.894 3.089 -0.765) 3.306 4.487 ( 0.136 0.147 1.461) 1.474 4.636 ( 0.488 1.738 0.466) 1.864 4.800 ( -0.470 -2.427 -1.363) 2.822 4.915 ( -0.386 1.123 1.867) 2.213 5.071 ( -5.386 1.005 4.005) 6.786 5.167 ( 8.585 3.444 -1.819) 9.427 5.470 ( -1.305 -7.216 -0.486) 7.350 ======================= Grid point 48 (36/65) ======================= q-point: ( 0.61 -0.11 -0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -2.789 0.876 2.185) 3.650 1.010 ( -5.044 2.213 -1.114) 5.619 1.297 ( -4.404 -2.046 -1.041) 4.966 1.478 ( -0.055 2.582 -5.345) 5.936 1.735 ( -1.594 2.817 6.458) 7.224 1.786 ( 0.277 1.349 -0.674) 1.533 1.919 ( 1.899 -1.201 0.283) 2.265 2.033 ( -1.395 -0.299 -1.719) 2.234 2.177 ( -1.570 -0.626 4.210) 4.536 2.267 ( -1.677 0.886 0.882) 2.092 2.401 ( 1.543 -0.001 -0.743) 1.712 2.442 ( -1.715 -0.772 -2.084) 2.807 2.484 ( 3.829 -1.595 2.117) 4.657 2.511 ( 3.128 -0.910 -2.594) 4.164 3.346 ( -2.191 0.765 5.086) 5.590 3.493 ( -1.555 -0.336 -0.627) 1.710 3.530 ( 1.091 2.717 -5.121) 5.899 3.720 ( -1.022 -0.472 -1.315) 1.731 3.789 ( 3.991 -0.943 2.062) 4.590 3.873 ( 0.945 -1.533 1.347) 2.249 3.960 ( 0.541 -0.551 -1.532) 1.716 4.109 ( 2.791 -0.603 2.229) 3.622 4.333 ( -3.271 0.986 1.909) 3.913 4.493 ( 0.404 -0.545 -1.617) 1.754 4.632 ( -2.091 -0.238 -2.596) 3.342 4.805 ( 2.999 0.159 0.686) 3.081 4.916 ( -1.851 0.798 0.190) 2.024 5.018 ( -3.129 3.813 5.005) 7.027 5.219 ( -1.575 -7.451 -3.007) 8.188 5.467 ( 7.653 1.633 -0.355) 7.833 ======================= Grid point 50 (37/65) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( -0.000 -0.000 -15.891) 15.891 0.300 ( -0.000 -0.000 -15.891) 15.891 0.647 ( -0.000 -0.000 -34.171) 34.171 1.569 ( 0.000 0.000 10.573) 10.573 1.569 ( 0.000 0.000 10.573) 10.573 1.740 ( -0.000 -0.000 -7.844) 7.844 1.871 ( -0.000 -0.000 -4.197) 4.197 1.871 ( -0.000 -0.000 -4.197) 4.197 2.380 ( 0.000 0.000 1.892) 1.892 2.418 ( 0.000 0.000 4.770) 4.770 2.418 ( 0.000 0.000 4.770) 4.770 2.607 ( 0.000 0.000 1.527) 1.527 2.653 ( 0.000 0.000 4.093) 4.093 2.808 ( -0.000 -0.000 -1.722) 1.722 3.139 ( -0.000 -0.000 -6.407) 6.407 3.502 ( 0.000 0.000 7.287) 7.287 3.502 ( 0.000 0.000 7.287) 7.287 3.711 ( 0.000 0.000 3.201) 3.201 3.734 ( 0.000 0.000 1.590) 1.590 3.925 ( -0.000 -0.000 -5.771) 5.771 3.925 ( -0.000 -0.000 -5.771) 5.771 4.382 ( 0.000 0.000 3.972) 3.972 4.444 ( -0.000 -0.000 -0.067) 0.067 4.444 ( -0.000 -0.000 -0.067) 0.067 4.646 ( -0.000 -0.000 -0.799) 0.799 4.753 ( -0.000 -0.000 -0.184) 0.184 4.898 ( -0.000 -0.000 -5.889) 5.889 4.898 ( -0.000 -0.000 -5.889) 5.889 5.451 ( -0.000 -0.000 -0.045) 0.045 5.615 ( 0.000 0.000 1.099) 1.099 ======================= Grid point 52 (38/65) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 6.054 5.223 -2.706) 8.441 0.895 ( 8.199 5.689 -2.638) 10.322 1.125 ( 4.783 2.435 -13.445) 14.477 1.571 ( 1.872 -0.314 5.434) 5.756 1.639 ( -0.596 5.223 0.696) 5.303 1.786 ( 1.394 3.675 3.671) 5.378 1.862 ( 0.477 -2.764 -2.245) 3.593 2.086 ( -2.021 -4.031 -1.048) 4.629 2.126 ( 2.540 3.638 -3.033) 5.374 2.267 ( -3.863 -0.425 1.968) 4.356 2.383 ( 0.270 -0.572 -1.926) 2.027 2.450 ( 0.771 -0.530 -0.152) 0.948 2.552 ( -1.795 -3.829 1.254) 4.411 2.631 ( -4.061 -2.213 3.725) 5.938 3.266 ( 0.743 5.106 -2.394) 5.689 3.511 ( 0.812 -0.230 5.082) 5.151 3.610 ( -0.837 -0.630 1.930) 2.197 3.729 ( 1.151 0.594 0.651) 1.450 3.761 ( -0.394 -0.581 -2.391) 2.492 3.889 ( -1.408 -0.487 -1.567) 2.162 3.943 ( 1.423 -2.397 -1.512) 3.172 4.156 ( -2.180 1.360 0.857) 2.708 4.258 ( -2.042 2.951 -3.268) 4.854 4.491 ( 1.623 -3.251 -0.613) 3.685 4.663 ( 1.888 -0.220 0.478) 1.960 4.791 ( -1.997 -0.287 -1.357) 2.431 4.875 ( 1.818 2.396 0.898) 3.139 4.929 ( 1.214 2.525 -0.905) 2.944 5.369 ( -1.786 -6.379 -0.531) 6.645 5.435 ( -1.581 -0.327 -0.049) 1.615 ======================= Grid point 53 (39/65) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 3.257 2.838 -0.251) 4.327 1.032 ( -0.203 -1.870 -1.239) 2.252 1.271 ( 6.023 4.102 -5.803) 9.315 1.486 ( -2.799 -5.853 -2.146) 6.834 1.795 ( -0.646 6.214 -1.704) 6.476 1.840 ( 0.924 -1.112 1.251) 1.912 1.896 ( 1.072 4.498 4.223) 6.262 2.001 ( 0.595 -3.299 -1.800) 3.805 2.241 ( -0.724 3.402 1.063) 3.637 2.289 ( 4.648 2.917 -0.730) 5.536 2.342 ( -1.073 -3.422 1.868) 4.044 2.441 ( 0.131 0.293 -1.637) 1.668 2.464 ( -1.543 -1.567 0.722) 2.315 2.479 ( -3.900 -3.287 1.148) 5.227 3.403 ( 0.160 6.852 0.031) 6.854 3.540 ( 3.540 -3.106 3.322) 5.763 3.548 ( -2.766 -0.619 -1.030) 3.016 3.618 ( -2.016 -3.701 -1.707) 4.547 3.806 ( -0.171 2.485 3.004) 3.903 3.847 ( -0.208 -1.627 1.833) 2.459 3.986 ( 3.422 -0.169 0.339) 3.443 4.072 ( -4.774 -0.128 1.017) 4.883 4.347 ( 1.536 3.573 -4.397) 5.871 4.437 ( -0.275 -3.070 -3.429) 4.611 4.698 ( 1.716 -0.506 1.876) 2.593 4.729 ( -1.783 -0.592 -0.282) 1.899 4.984 ( 2.904 1.140 -0.032) 3.120 5.008 ( -0.407 2.930 -2.786) 4.063 5.263 ( 1.845 -1.877 1.936) 3.268 5.354 ( -3.784 -1.881 0.711) 4.285 ======================= Grid point 57 (40/65) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( -2.646 9.496 -0.000) 9.857 0.566 ( -1.377 13.085 -0.000) 13.157 0.883 ( -0.072 13.193 -0.000) 13.193 1.578 ( 2.854 -1.451 0.000) 3.202 1.642 ( -1.942 -3.565 0.000) 4.059 1.829 ( 1.937 3.809 -0.000) 4.274 1.873 ( -2.036 3.721 -0.000) 4.241 1.954 ( 1.220 3.052 -0.000) 3.287 2.179 ( -0.383 -10.017 0.000) 10.025 2.317 ( -0.080 0.864 -0.000) 0.868 2.416 ( -0.890 -0.693 -0.000) 1.128 2.432 ( -0.146 -1.281 0.000) 1.290 2.640 ( -0.814 -2.766 0.000) 2.883 2.743 ( 1.308 -1.914 0.000) 2.318 3.155 ( 2.049 3.452 -0.000) 4.014 3.588 ( 2.053 -2.812 0.000) 3.482 3.631 ( -1.033 1.406 -0.000) 1.744 3.663 ( -1.643 1.541 -0.000) 2.252 3.743 ( 0.465 0.836 -0.000) 0.957 3.850 ( -0.488 0.432 -0.000) 0.652 3.979 ( -2.506 2.396 -0.000) 3.467 4.092 ( 1.978 0.601 0.000) 2.068 4.237 ( 6.632 -5.201 0.000) 8.428 4.509 ( -4.554 0.517 -0.000) 4.583 4.633 ( -1.189 -0.669 -0.000) 1.364 4.827 ( -1.660 -0.059 -0.000) 1.661 4.835 ( 1.943 4.200 -0.000) 4.628 4.850 ( 1.583 0.505 0.000) 1.662 5.447 ( 0.120 -0.328 0.000) 0.349 5.545 ( -2.410 -2.889 0.000) 3.762 ======================= Grid point 58 (41/65) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 12.825 5.630 0.000) 14.007 0.792 ( 0.672 8.070 -0.000) 8.098 1.033 ( -0.808 2.838 -0.000) 2.950 1.526 ( -1.195 -4.005 0.000) 4.180 1.635 ( 4.184 -1.172 0.000) 4.345 1.904 ( 0.610 -4.604 0.000) 4.644 1.978 ( -2.122 10.746 -0.000) 10.953 1.987 ( -0.862 -0.819 -0.000) 1.190 2.089 ( 3.770 3.644 0.000) 5.244 2.321 ( -0.358 -0.494 0.000) 0.610 2.382 ( 1.185 -2.557 0.000) 2.819 2.395 ( -2.028 1.227 -0.000) 2.371 2.531 ( -2.612 -3.617 0.000) 4.461 2.701 ( -1.522 -2.102 0.000) 2.595 3.316 ( 4.134 4.117 0.000) 5.834 3.573 ( -0.143 -6.564 0.000) 6.565 3.599 ( -2.448 -1.013 -0.000) 2.649 3.625 ( 0.840 1.650 -0.000) 1.851 3.810 ( 1.936 2.608 -0.000) 3.249 3.864 ( 0.513 0.576 -0.000) 0.772 3.934 ( -3.281 0.596 -0.000) 3.335 4.210 ( 2.542 4.326 -0.000) 5.018 4.263 ( 4.832 -5.310 0.000) 7.180 4.416 ( -5.150 1.038 -0.000) 5.254 4.611 ( 0.742 -0.792 0.000) 1.086 4.785 ( -1.915 -0.101 -0.000) 1.917 4.904 ( 1.762 1.378 0.000) 2.237 4.982 ( 1.955 5.286 -0.000) 5.636 5.374 ( -6.068 -2.618 -0.000) 6.609 5.438 ( -0.550 -0.499 -0.000) 0.743 ======================= Grid point 59 (42/65) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 1.959 3.748 -0.000) 4.229 0.995 ( 2.025 0.858 0.000) 2.200 1.104 ( 9.869 3.840 0.000) 10.590 1.418 ( -2.900 -2.745 -0.000) 3.993 1.705 ( 4.268 -0.262 0.000) 4.276 1.745 ( 1.211 -9.105 0.000) 9.185 2.011 ( -1.730 1.645 -0.000) 2.387 2.136 ( -3.467 6.999 -0.000) 7.811 2.259 ( 4.056 3.792 0.000) 5.553 2.316 ( -0.074 1.696 -0.000) 1.698 2.318 ( -0.155 -5.727 0.000) 5.729 2.397 ( -0.340 0.545 -0.000) 0.643 2.423 ( -1.146 -0.419 -0.000) 1.220 2.602 ( -4.481 -0.903 -0.000) 4.571 3.390 ( -0.543 -8.161 0.000) 8.179 3.455 ( 3.482 0.359 0.000) 3.500 3.541 ( -1.063 0.713 -0.000) 1.280 3.702 ( -0.142 3.383 -0.000) 3.386 3.873 ( -2.329 -0.435 -0.000) 2.370 3.887 ( 1.138 1.235 -0.000) 1.679 3.889 ( 1.819 -0.557 0.000) 1.902 4.195 ( -2.762 -1.979 -0.000) 3.398 4.350 ( -3.021 -0.109 -0.000) 3.023 4.354 ( 1.659 4.897 -0.000) 5.170 4.624 ( 2.173 -0.595 0.000) 2.253 4.745 ( -0.657 -1.290 0.000) 1.448 4.990 ( 0.859 4.075 -0.000) 4.165 5.142 ( -1.123 7.145 -0.000) 7.232 5.225 ( -1.242 -2.648 0.000) 2.925 5.383 ( -2.498 -1.712 -0.000) 3.029 ======================= Grid point 60 (43/65) ======================= q-point: ( 0.14 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( -1.780 -0.382 -0.000) 1.821 1.035 ( 0.906 1.403 -0.000) 1.670 1.244 ( -6.234 -5.836 -0.000) 8.539 1.439 ( 9.899 4.562 0.000) 10.899 1.573 ( 1.396 -8.772 0.000) 8.883 1.819 ( 4.465 2.465 0.000) 5.100 1.981 ( -3.202 1.116 -0.000) 3.391 2.006 ( -6.963 -4.634 -0.000) 8.364 2.249 ( 0.166 -0.495 0.000) 0.522 2.337 ( -3.805 -2.230 -0.000) 4.411 2.385 ( 0.464 1.156 -0.000) 1.245 2.417 ( -0.324 1.019 -0.000) 1.069 2.454 ( 4.255 4.124 0.000) 5.926 2.529 ( -0.381 1.089 -0.000) 1.154 3.242 ( 0.290 -5.166 0.000) 5.174 3.482 ( 0.708 -0.176 0.000) 0.730 3.598 ( 3.652 0.403 0.000) 3.674 3.739 ( -2.484 2.899 -0.000) 3.817 3.802 ( -1.396 -2.289 0.000) 2.681 3.915 ( -0.101 0.405 -0.000) 0.417 3.947 ( 3.519 0.574 0.000) 3.565 4.112 ( -4.173 1.313 -0.000) 4.375 4.247 ( -3.270 -3.015 -0.000) 4.448 4.482 ( 1.247 4.050 -0.000) 4.237 4.694 ( 2.349 2.350 -0.000) 3.322 4.695 ( 0.328 -2.960 0.000) 2.978 5.049 ( -5.078 -2.484 -0.000) 5.653 5.054 ( -4.752 2.771 -0.000) 5.501 5.324 ( 0.788 1.188 -0.000) 1.425 5.339 ( 2.785 3.675 -0.000) 4.611 ======================= Grid point 61 (44/65) ======================= q-point: ( 0.14 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -8.997 -13.958 0.000) 16.607 0.859 ( -8.288 -2.317 -0.000) 8.605 1.069 ( -3.550 -1.048 -0.000) 3.702 1.503 ( 1.337 -0.295 0.000) 1.369 1.624 ( 3.576 -1.563 0.000) 3.903 1.847 ( -2.379 0.839 -0.000) 2.522 1.938 ( -3.811 1.906 -0.000) 4.261 1.982 ( 6.769 1.435 0.000) 6.920 2.126 ( -7.618 -3.755 -0.000) 8.493 2.290 ( 2.152 1.810 0.000) 2.812 2.407 ( -1.516 0.942 -0.000) 1.785 2.417 ( 1.730 -1.028 0.000) 2.012 2.584 ( 2.761 0.223 0.000) 2.770 2.629 ( 3.881 3.355 0.000) 5.130 3.181 ( -1.328 -0.134 -0.000) 1.335 3.507 ( 1.351 0.956 0.000) 1.655 3.676 ( 3.687 -1.334 0.000) 3.921 3.713 ( -1.703 -2.479 0.000) 3.007 3.743 ( -1.637 1.433 -0.000) 2.176 3.896 ( -1.479 -0.692 -0.000) 1.633 4.055 ( 4.379 1.837 0.000) 4.748 4.063 ( -3.970 1.783 -0.000) 4.352 4.116 ( -2.256 -2.791 0.000) 3.589 4.550 ( 0.620 -0.049 0.000) 0.622 4.654 ( 0.699 -1.736 0.000) 1.871 4.792 ( 1.044 2.866 -0.000) 3.050 4.905 ( -2.559 -2.867 0.000) 3.843 4.931 ( -6.113 -0.534 -0.000) 6.137 5.425 ( 0.960 1.044 -0.000) 1.418 5.451 ( 3.023 4.096 -0.000) 5.091 ======================= Grid point 64 (45/65) ======================= q-point: (-0.59 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( -4.407 4.773 -2.594) 6.995 0.901 ( -0.415 3.666 -3.270) 4.930 1.144 ( -1.220 -1.467 4.918) 5.275 1.467 ( 0.314 -2.168 1.868) 2.879 1.677 ( 3.280 -3.299 7.015) 8.418 1.811 ( -4.547 -0.820 5.041) 6.838 1.936 ( 1.275 1.776 -5.964) 6.352 2.086 ( 3.473 -0.311 -3.255) 4.770 2.142 ( -0.247 3.545 -3.972) 5.330 2.277 ( 0.784 1.334 -1.842) 2.406 2.366 ( -2.406 0.461 -0.431) 2.487 2.419 ( -0.734 -0.479 0.641) 1.086 2.515 ( 0.737 -1.250 1.414) 2.026 2.648 ( 1.103 -1.276 1.284) 2.120 3.286 ( 3.944 0.882 1.936) 4.481 3.483 ( -0.104 -1.967 -2.288) 3.019 3.585 ( -3.321 -3.245 -2.654) 5.348 3.626 ( 0.081 -1.438 3.086) 3.405 3.794 ( 1.515 -0.079 0.351) 1.557 3.918 ( -1.691 0.973 1.859) 2.694 4.032 ( -1.269 1.998 -1.064) 2.595 4.176 ( 2.811 -0.259 6.234) 6.844 4.250 ( 2.116 5.049 -1.545) 5.689 4.480 ( -2.258 -0.236 -2.192) 3.156 4.596 ( -1.128 0.724 -2.008) 2.414 4.831 ( 1.016 -1.196 2.247) 2.741 4.913 ( -0.864 2.506 -0.874) 2.791 5.076 ( -0.458 5.171 -1.922) 5.535 5.199 ( 0.227 0.222 -9.987) 9.992 5.601 ( -0.173 -1.651 7.338) 7.524 ======================= Grid point 65 (46/65) ======================= q-point: (-0.59 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 7.332 1.038 -6.003) 9.532 0.972 ( 0.472 1.722 -5.057) 5.364 1.125 ( 2.071 1.013 8.543) 8.848 1.378 ( 0.370 -7.248 2.474) 7.667 1.619 ( -2.747 -2.579 -0.671) 3.827 1.764 ( 0.631 1.654 9.340) 9.506 1.989 ( 0.521 -0.037 -8.697) 8.712 2.085 ( 0.600 -1.945 -6.974) 7.265 2.253 ( 2.421 2.963 -1.053) 3.969 2.300 ( -0.273 -0.897 -4.028) 4.135 2.331 ( 0.822 -1.210 3.521) 3.813 2.419 ( -1.686 2.744 1.246) 3.454 2.506 ( -1.462 0.203 3.979) 4.244 2.635 ( -1.549 1.011 0.755) 1.997 3.333 ( -3.045 -5.142 4.415) 7.430 3.396 ( 4.110 0.810 1.087) 4.328 3.503 ( -0.890 -0.987 -5.597) 5.753 3.648 ( 2.732 -1.283 -0.858) 3.138 3.775 ( 1.398 -3.297 -0.170) 3.585 3.955 ( -0.427 4.070 0.142) 4.094 4.018 ( -2.247 1.110 4.566) 5.209 4.198 ( 0.369 -1.718 2.330) 2.918 4.372 ( -1.706 3.872 -4.715) 6.335 4.469 ( 0.157 1.498 1.116) 1.875 4.617 ( 0.065 2.610 -1.135) 2.847 4.760 ( -2.102 -2.594 2.150) 3.971 5.019 ( 1.934 4.556 -4.482) 6.678 5.086 ( -1.184 -0.178 -8.157) 8.244 5.324 ( 1.383 7.330 0.106) 7.460 5.501 ( -5.490 -2.535 5.205) 7.978 ======================= Grid point 66 (47/65) ======================= q-point: (-0.59 -0.16 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.072 -3.779 -6.796) 7.776 0.977 ( 1.221 -2.842 -7.324) 7.951 1.195 ( -0.761 -6.550 7.331) 9.861 1.318 ( 9.649 2.118 6.762) 11.971 1.558 ( -2.035 2.903 0.150) 3.548 1.848 ( 2.758 2.097 3.799) 5.141 1.958 ( -0.802 -3.026 -5.533) 6.357 2.054 ( -1.278 0.336 -5.342) 5.503 2.210 ( -3.533 -0.790 -0.550) 3.662 2.312 ( -0.013 -1.677 -1.431) 2.205 2.368 ( 3.335 -0.737 -1.152) 3.604 2.445 ( -0.641 1.798 -0.130) 1.913 2.496 ( -1.323 1.408 3.888) 4.342 2.605 ( -2.703 1.581 3.215) 4.488 3.239 ( -0.428 0.322 3.501) 3.541 3.468 ( -0.799 1.488 -5.914) 6.151 3.510 ( 5.500 -1.948 4.329) 7.266 3.654 ( 1.966 -2.905 -2.356) 4.225 3.762 ( 1.832 -1.078 -0.401) 2.163 3.967 ( -2.103 0.310 2.542) 3.314 4.051 ( -1.116 3.410 1.882) 4.051 4.153 ( -0.197 -1.345 2.572) 2.909 4.336 ( -5.733 1.595 -2.575) 6.484 4.499 ( 0.351 0.002 -1.178) 1.230 4.641 ( -1.260 -0.913 -1.173) 1.949 4.747 ( 1.596 2.984 1.956) 3.908 5.006 ( -2.059 -2.412 -4.571) 5.563 5.154 ( 0.974 2.519 -8.696) 9.106 5.278 ( -9.098 -2.126 1.021) 9.398 5.504 ( 2.133 5.138 4.885) 7.404 ======================= Grid point 71 (48/65) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -2.300 -0.590 -13.506) 13.713 0.691 ( 1.796 -7.651 -12.212) 14.522 1.284 ( -0.679 -2.567 -20.904) 21.072 1.353 ( 0.919 -0.682 6.603) 6.701 1.398 ( -0.182 -3.057 9.552) 10.031 1.859 ( 0.124 1.356 -3.039) 3.330 1.907 ( 0.029 -1.281 3.014) 3.275 1.964 ( -0.153 -2.238 -4.551) 5.074 2.283 ( 1.388 3.629 1.719) 4.249 2.298 ( -1.746 2.003 3.201) 4.160 2.354 ( 0.099 -1.285 3.490) 3.720 2.527 ( 0.424 3.797 0.116) 3.822 2.588 ( -0.131 -1.092 4.254) 4.394 2.766 ( -0.200 3.614 2.350) 4.316 3.295 ( 0.259 0.550 -8.979) 9.000 3.386 ( 2.623 -1.155 4.869) 5.650 3.426 ( -2.810 -3.954 5.525) 7.352 3.637 ( -0.016 -0.209 3.432) 3.439 3.713 ( 0.175 -2.006 1.655) 2.607 4.005 ( -1.159 1.139 -2.857) 3.286 4.045 ( 0.932 -1.716 -3.108) 3.670 4.251 ( 0.341 1.639 5.149) 5.415 4.418 ( -1.732 3.799 -3.277) 5.308 4.459 ( 1.652 0.250 -1.167) 2.038 4.651 ( -0.072 1.663 -0.865) 1.876 4.769 ( -0.315 -1.834 0.764) 2.011 4.952 ( 0.836 4.709 -7.871) 9.210 5.012 ( -1.081 1.079 -7.114) 7.276 5.421 ( 0.259 4.640 -0.190) 4.651 5.591 ( 0.208 -1.767 2.393) 2.982 ======================= Grid point 75 (49/65) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( -2.144 2.383 1.342) 3.475 1.038 ( 0.904 -1.275 -0.644) 1.690 1.367 ( -2.176 2.702 2.891) 4.516 1.482 ( 0.957 -1.946 -3.697) 4.286 1.798 ( -2.040 5.695 -3.411) 6.944 1.825 ( -5.193 0.810 3.155) 6.130 1.879 ( 1.974 -0.263 0.894) 2.183 2.014 ( 2.792 -3.126 1.040) 4.318 2.221 ( -2.314 1.995 -1.525) 3.415 2.311 ( -2.106 2.058 1.710) 3.405 2.341 ( 3.186 -2.901 1.441) 4.543 2.414 ( 2.387 -2.364 -1.506) 3.682 2.461 ( -0.188 0.085 0.031) 0.208 2.477 ( 0.446 -0.371 -0.806) 0.993 3.415 ( -3.427 1.806 1.157) 4.042 3.479 ( 0.748 5.076 -2.522) 5.718 3.555 ( -1.678 -5.003 -0.340) 5.287 3.653 ( 5.711 -3.025 1.552) 6.646 3.768 ( -1.536 1.448 -0.531) 2.176 3.837 ( 2.033 -2.268 1.038) 3.218 3.979 ( -1.683 2.015 -0.513) 2.675 4.061 ( 1.828 -2.101 0.010) 2.785 4.398 ( -2.401 2.406 0.415) 3.424 4.475 ( 1.108 -1.063 -0.199) 1.548 4.664 ( -1.103 1.057 -1.240) 1.968 4.742 ( 2.407 -2.373 1.042) 3.537 4.972 ( -2.848 3.259 -1.060) 4.455 5.074 ( -1.087 -0.471 3.638) 3.826 5.223 ( 0.833 0.833 -1.811) 2.160 5.345 ( 2.903 -3.432 -0.126) 4.497 ======================= Grid point 85 (50/65) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -4.551 9.558 -0.000) 10.586 0.810 ( -1.997 9.203 -0.000) 9.418 1.052 ( -0.802 3.671 -0.000) 3.758 1.549 ( 3.682 -1.246 0.000) 3.887 1.568 ( -2.719 -2.932 0.000) 3.998 1.882 ( 1.610 -1.331 0.000) 2.089 1.992 ( 2.755 5.448 -0.000) 6.105 1.996 ( 0.008 -4.613 0.000) 4.613 2.053 ( -2.555 7.502 -0.000) 7.925 2.317 ( 0.656 -1.238 0.000) 1.401 2.385 ( -1.363 -1.960 0.000) 2.387 2.421 ( -0.084 0.615 -0.000) 0.621 2.572 ( -1.245 -3.625 0.000) 3.833 2.692 ( 2.176 -2.811 0.000) 3.554 3.227 ( 3.796 2.898 0.000) 4.776 3.543 ( 2.141 -1.690 0.000) 2.728 3.639 ( -1.741 -3.231 0.000) 3.670 3.655 ( -2.714 0.805 -0.000) 2.830 3.771 ( 1.458 1.662 -0.000) 2.211 3.872 ( -1.107 1.188 -0.000) 1.623 4.013 ( -3.926 1.176 -0.000) 4.098 4.140 ( 5.686 -3.496 0.000) 6.675 4.149 ( 3.098 4.462 -0.000) 5.432 4.510 ( -3.386 -0.299 -0.000) 3.399 4.619 ( -1.343 -0.463 -0.000) 1.421 4.827 ( -1.191 -0.274 -0.000) 1.222 4.867 ( 0.988 1.548 -0.000) 1.836 4.944 ( 1.495 6.060 -0.000) 6.241 5.440 ( 0.312 -0.220 0.000) 0.382 5.474 ( -2.289 -3.738 0.000) 4.383 ======================= Grid point 86 (51/65) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 9.565 5.702 0.000) 11.136 0.918 ( -0.040 3.820 -0.000) 3.820 1.063 ( -1.280 0.488 -0.000) 1.370 1.473 ( -2.317 -1.483 -0.000) 2.751 1.616 ( 4.036 -0.082 0.000) 4.037 1.732 ( -0.253 -8.642 0.000) 8.646 2.033 ( -0.191 2.490 -0.000) 2.497 2.169 ( 3.187 4.206 -0.000) 5.277 2.190 ( -0.391 7.279 -0.000) 7.289 2.303 ( 1.185 -1.278 0.000) 1.743 2.320 ( -0.767 -2.542 0.000) 2.655 2.426 ( -1.646 1.381 -0.000) 2.149 2.461 ( -1.948 -2.807 0.000) 3.417 2.658 ( -0.629 -1.892 0.000) 1.994 3.368 ( 4.707 0.988 0.000) 4.809 3.420 ( -2.283 -7.244 0.000) 7.595 3.585 ( -2.958 -0.581 -0.000) 3.015 3.662 ( 3.207 1.288 0.000) 3.456 3.847 ( 2.417 0.631 0.000) 2.498 3.868 ( -0.001 0.051 -0.000) 0.051 3.950 ( -4.094 0.982 -0.000) 4.210 4.190 ( 2.703 -1.524 0.000) 3.103 4.315 ( 2.096 5.450 -0.000) 5.839 4.432 ( -3.913 0.686 -0.000) 3.972 4.604 ( -0.204 0.307 -0.000) 0.369 4.774 ( -1.952 -1.285 -0.000) 2.337 4.955 ( 2.122 3.731 -0.000) 4.292 5.109 ( 1.688 6.393 -0.000) 6.612 5.320 ( -4.923 -2.268 -0.000) 5.420 5.429 ( -1.622 -0.325 -0.000) 1.654 ======================= Grid point 87 (52/65) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 1.653 2.458 -0.000) 2.962 1.005 ( -0.854 0.039 -0.000) 0.855 1.187 ( 12.769 3.766 0.000) 13.313 1.351 ( -3.316 -6.506 0.000) 7.302 1.560 ( -0.694 -5.895 0.000) 5.936 1.728 ( 4.174 2.549 0.000) 4.891 2.042 ( -2.551 1.598 -0.000) 3.010 2.160 ( -5.820 -5.432 -0.000) 7.961 2.246 ( -0.774 0.859 -0.000) 1.156 2.330 ( 2.856 -0.904 0.000) 2.996 2.359 ( 3.821 4.897 -0.000) 6.212 2.403 ( -1.783 0.317 -0.000) 1.811 2.430 ( 0.093 0.971 -0.000) 0.976 2.585 ( -3.422 -1.083 -0.000) 3.589 3.246 ( -0.875 -4.774 0.000) 4.853 3.458 ( 2.454 0.743 0.000) 2.564 3.542 ( 0.768 -1.227 0.000) 1.447 3.728 ( 2.747 -1.013 0.000) 2.928 3.852 ( -2.095 -1.458 -0.000) 2.553 3.893 ( 2.007 -0.431 0.000) 2.052 3.928 ( -1.553 4.228 -0.000) 4.504 4.170 ( -1.270 -1.081 -0.000) 1.668 4.349 ( -5.685 0.078 -0.000) 5.686 4.454 ( 1.310 4.148 -0.000) 4.351 4.648 ( 1.685 2.916 -0.000) 3.368 4.700 ( -0.919 -2.568 0.000) 2.727 5.106 ( 0.490 6.395 -0.000) 6.414 5.147 ( -3.286 -4.242 0.000) 5.366 5.301 ( 0.019 7.075 -0.000) 7.075 5.343 ( -3.048 -2.031 -0.000) 3.663 ======================= Grid point 89 (53/65) ======================= q-point: ( 0.21 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -2.152 -1.231 -0.000) 2.479 0.980 ( -6.618 -11.071 0.000) 12.898 1.096 ( -0.021 -2.245 0.000) 2.245 1.490 ( -0.440 0.472 -0.000) 0.645 1.503 ( 8.885 1.532 0.000) 9.016 1.849 ( 2.621 -2.858 0.000) 3.878 1.947 ( -4.257 2.176 -0.000) 4.781 2.016 ( -3.542 2.305 -0.000) 4.226 2.250 ( 1.322 0.591 0.000) 1.448 2.278 ( -4.727 -3.024 -0.000) 5.611 2.394 ( -0.293 -0.660 0.000) 0.723 2.438 ( -1.142 0.787 -0.000) 1.387 2.521 ( 2.218 -1.362 0.000) 2.603 2.547 ( 3.822 4.412 -0.000) 5.837 3.200 ( -0.453 1.106 -0.000) 1.195 3.500 ( -0.511 1.402 -0.000) 1.492 3.575 ( 5.337 -1.837 0.000) 5.644 3.735 ( 0.596 -3.105 0.000) 3.162 3.778 ( -1.847 0.375 -0.000) 1.885 3.908 ( 0.501 -0.977 0.000) 1.098 4.005 ( 0.040 4.401 -0.000) 4.401 4.111 ( -1.154 -2.390 0.000) 2.654 4.219 ( -6.606 1.159 -0.000) 6.707 4.531 ( 1.066 0.212 0.000) 1.087 4.643 ( 0.137 -1.681 0.000) 1.687 4.762 ( 1.660 3.481 -0.000) 3.857 4.975 ( -3.835 -3.839 0.000) 5.426 5.082 ( -7.900 0.383 -0.000) 7.909 5.374 ( 4.161 2.476 0.000) 4.842 5.411 ( 0.154 2.683 -0.000) 2.687 ======================= Grid point 93 (54/65) ======================= q-point: (-0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -3.783 1.389 -7.827) 8.803 0.965 ( 0.294 1.471 -6.650) 6.817 1.122 ( -1.271 -0.396 7.809) 7.921 1.358 ( 1.499 -8.113 4.725) 9.508 1.621 ( 2.316 0.167 0.985) 2.523 1.814 ( -4.453 -0.102 7.517) 8.738 1.952 ( 2.372 -1.812 -9.968) 10.406 2.077 ( 0.767 1.156 -6.460) 6.608 2.207 ( 1.132 2.796 0.341) 3.036 2.282 ( -0.322 -0.576 0.430) 0.788 2.351 ( -0.960 -2.216 -2.821) 3.714 2.454 ( -1.036 3.368 0.859) 3.627 2.519 ( 0.401 0.528 3.687) 3.746 2.636 ( 1.156 0.785 3.863) 4.108 3.294 ( 4.440 0.122 2.284) 4.994 3.413 ( -4.149 -4.392 2.995) 6.743 3.530 ( 0.306 -1.211 -7.420) 7.524 3.607 ( -0.197 -0.956 0.839) 1.287 3.755 ( 0.390 -3.092 0.047) 3.117 3.958 ( -0.462 2.747 2.785) 3.939 4.070 ( -1.922 1.084 0.518) 2.267 4.164 ( 2.344 -1.122 4.611) 5.293 4.373 ( 1.381 5.769 -2.433) 6.411 4.481 ( -1.213 0.375 -1.781) 2.187 4.625 ( -0.592 2.038 -1.456) 2.574 4.790 ( 0.078 -2.298 1.972) 3.029 4.979 ( 0.667 3.883 -3.626) 5.354 5.137 ( -2.954 1.046 -9.313) 9.826 5.288 ( 1.973 6.997 -1.127) 7.356 5.563 ( -0.010 -1.756 6.091) 6.339 ======================= Grid point 94 (55/65) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 6.046 1.639 -9.598) 11.462 0.928 ( 0.771 -5.937 -9.282) 11.046 1.169 ( 3.439 2.679 9.393) 10.356 1.212 ( -0.630 -6.015 7.923) 9.967 1.630 ( -3.869 2.232 -4.686) 6.474 1.795 ( 1.835 1.448 6.379) 6.794 1.927 ( 2.722 -4.413 -8.566) 10.013 2.093 ( -1.859 1.577 -6.499) 6.941 2.267 ( -0.697 -1.460 -1.171) 1.998 2.293 ( 0.758 -1.923 4.172) 4.656 2.305 ( 2.319 1.375 -1.959) 3.332 2.481 ( -2.682 2.183 0.936) 3.583 2.510 ( -0.264 0.796 3.337) 3.440 2.667 ( -2.136 1.442 4.902) 5.538 3.262 ( -1.977 -1.186 3.574) 4.253 3.393 ( 5.485 -2.074 3.901) 7.043 3.496 ( -1.709 1.216 -8.086) 8.354 3.614 ( 1.638 -1.763 -0.635) 2.489 3.715 ( 2.015 -2.092 -1.130) 3.116 4.022 ( -2.792 -0.062 3.284) 4.311 4.043 ( 1.329 3.477 1.895) 4.177 4.150 ( 0.591 -2.526 3.004) 3.969 4.436 ( -3.229 2.170 -3.209) 5.043 4.494 ( 0.281 0.565 -0.562) 0.845 4.669 ( -0.801 1.152 -1.524) 2.072 4.732 ( -0.529 0.701 1.585) 1.812 5.065 ( -3.546 -0.315 -6.767) 7.646 5.123 ( 2.066 3.268 -5.013) 6.331 5.436 ( -3.202 -0.348 1.010) 3.376 5.480 ( -1.815 3.951 2.637) 5.085 ======================= Grid point 100 (56/65) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( -0.000 -0.000 -14.268) 14.268 0.581 ( -0.000 -0.000 -14.268) 14.268 1.247 ( -0.000 -0.000 -30.340) 30.340 1.364 ( 0.000 0.000 11.260) 11.260 1.364 ( 0.000 0.000 11.260) 11.260 1.889 ( 0.000 0.000 2.717) 2.717 1.889 ( 0.000 0.000 2.717) 2.717 1.922 ( -0.000 -0.000 -10.991) 10.991 2.328 ( 0.000 0.000 3.816) 3.816 2.329 ( 0.000 0.000 3.709) 3.709 2.329 ( 0.000 0.000 3.709) 3.709 2.574 ( 0.000 0.000 4.350) 4.350 2.577 ( 0.000 0.000 1.519) 1.519 2.809 ( 0.000 0.000 2.153) 2.153 3.307 ( -0.000 -0.000 -11.411) 11.411 3.371 ( 0.000 0.000 6.247) 6.247 3.371 ( 0.000 0.000 6.247) 6.247 3.639 ( 0.000 0.000 3.983) 3.983 3.695 ( 0.000 0.000 2.393) 2.393 4.017 ( -0.000 -0.000 -3.793) 3.793 4.017 ( -0.000 -0.000 -3.793) 3.793 4.272 ( 0.000 0.000 7.940) 7.940 4.461 ( -0.000 -0.000 -1.679) 1.679 4.461 ( -0.000 -0.000 -1.679) 1.679 4.667 ( -0.000 -0.000 -1.344) 1.344 4.754 ( 0.000 0.000 0.185) 0.185 5.022 ( -0.000 -0.000 -6.851) 6.851 5.022 ( -0.000 -0.000 -6.851) 6.851 5.456 ( -0.000 -0.000 -0.509) 0.509 5.587 ( 0.000 0.000 1.940) 1.940 ======================= Grid point 114 (57/65) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( -5.904 7.743 -0.000) 9.737 0.934 ( -1.319 2.922 -0.000) 3.205 1.085 ( -0.539 0.171 -0.000) 0.566 1.509 ( -0.883 -4.466 0.000) 4.552 1.537 ( 3.292 0.495 0.000) 3.329 1.768 ( -3.194 -4.638 0.000) 5.631 2.012 ( 2.299 2.747 -0.000) 3.582 2.082 ( 3.948 3.837 0.000) 5.505 2.221 ( -2.164 5.187 -0.000) 5.621 2.274 ( 1.436 -2.466 0.000) 2.854 2.357 ( -2.336 0.796 -0.000) 2.468 2.446 ( -0.167 1.258 -0.000) 1.269 2.494 ( -1.231 -3.419 0.000) 3.634 2.630 ( 3.037 -2.987 0.000) 4.260 3.266 ( 4.509 0.845 0.000) 4.588 3.481 ( -3.038 -4.683 0.000) 5.582 3.590 ( 3.147 -0.541 0.000) 3.193 3.659 ( -3.794 -0.644 -0.000) 3.848 3.799 ( 1.756 0.756 0.000) 1.912 3.882 ( -1.215 -0.375 -0.000) 1.271 4.037 ( -4.006 1.103 -0.000) 4.156 4.106 ( 4.769 0.327 0.000) 4.780 4.265 ( 2.527 6.221 -0.000) 6.715 4.501 ( -2.557 -0.449 -0.000) 2.596 4.619 ( -0.921 0.476 -0.000) 1.037 4.807 ( -0.154 -1.501 0.000) 1.509 4.923 ( -0.104 3.594 -0.000) 3.596 5.089 ( 0.449 7.551 -0.000) 7.564 5.391 ( -1.305 -3.996 0.000) 4.204 5.443 ( 0.353 0.687 -0.000) 0.772 ======================= Grid point 115 (58/65) ======================= q-point: (-0.71 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 7.940 4.990 0.000) 9.378 0.977 ( 0.615 2.467 -0.000) 2.542 1.060 ( -1.066 -0.749 -0.000) 1.302 1.370 ( 1.178 -10.019 0.000) 10.088 1.621 ( -4.845 -0.789 -0.000) 4.909 1.645 ( 3.573 2.829 0.000) 4.557 2.084 ( -1.249 2.653 -0.000) 2.933 2.185 ( 0.756 -3.885 0.000) 3.958 2.261 ( 3.152 -2.757 0.000) 4.187 2.265 ( 3.507 3.269 0.000) 4.794 2.354 ( -5.433 2.517 -0.000) 5.988 2.426 ( 0.216 0.628 -0.000) 0.664 2.443 ( -1.584 0.103 -0.000) 1.587 2.623 ( 0.231 -1.348 0.000) 1.367 3.288 ( -3.149 -4.842 0.000) 5.776 3.375 ( 4.866 -0.115 0.000) 4.868 3.566 ( -2.441 -1.088 -0.000) 2.672 3.662 ( 3.202 -1.227 0.000) 3.429 3.844 ( 2.242 -0.463 0.000) 2.289 3.870 ( 0.160 -0.142 0.000) 0.214 3.984 ( -3.288 2.472 -0.000) 4.114 4.172 ( 1.080 -1.066 0.000) 1.517 4.427 ( 1.311 4.757 -0.000) 4.934 4.449 ( -3.339 0.867 -0.000) 3.450 4.634 ( -0.233 2.640 -0.000) 2.650 4.735 ( -2.198 -2.088 -0.000) 3.032 5.059 ( 3.013 5.728 -0.000) 6.472 5.188 ( -1.671 -0.932 -0.000) 1.913 5.331 ( -1.529 4.975 -0.000) 5.205 5.424 ( -3.632 -0.163 -0.000) 3.636 ======================= Grid point 117 (59/65) ======================= q-point: ( 0.29 0.71 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( -1.669 -0.882 -0.000) 1.887 1.048 ( 0.131 1.368 -0.000) 1.374 1.110 ( -1.433 -12.968 0.000) 13.047 1.260 ( 13.065 3.208 0.000) 13.453 1.534 ( -3.755 1.418 -0.000) 4.014 1.784 ( 3.315 1.174 0.000) 3.517 2.064 ( -4.837 -2.190 -0.000) 5.310 2.087 ( -3.244 2.794 -0.000) 4.281 2.238 ( -0.587 -1.202 0.000) 1.338 2.280 ( 3.322 -3.356 0.000) 4.722 2.413 ( -0.730 0.484 -0.000) 0.876 2.452 ( 0.966 0.968 -0.000) 1.367 2.472 ( 1.902 5.391 -0.000) 5.717 2.542 ( -3.366 -3.061 -0.000) 4.550 3.207 ( -0.452 1.026 -0.000) 1.121 3.462 ( 5.291 -2.715 0.000) 5.947 3.523 ( -1.506 1.859 -0.000) 2.392 3.687 ( 3.172 -2.490 0.000) 4.033 3.820 ( -2.023 -1.249 -0.000) 2.378 3.878 ( 2.039 -0.851 0.000) 2.210 4.032 ( -1.526 4.978 -0.000) 5.207 4.128 ( -0.507 -2.863 0.000) 2.907 4.363 ( -6.396 1.264 -0.000) 6.520 4.511 ( 0.735 0.927 -0.000) 1.183 4.655 ( -1.389 -1.310 -0.000) 1.909 4.727 ( 1.522 3.762 -0.000) 4.058 5.055 ( -3.681 -3.908 0.000) 5.368 5.236 ( -3.024 5.175 -0.000) 5.993 5.298 ( -0.525 -1.975 0.000) 2.044 5.425 ( -1.385 4.216 -0.000) 4.438 ======================= Grid point 123 (60/65) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.807 ( -2.304 0.664 -10.121) 10.401 0.906 ( 1.560 -6.331 -10.510) 12.368 1.146 ( -0.817 2.170 9.286) 9.571 1.212 ( 0.956 -4.145 8.476) 9.484 1.671 ( 0.771 3.786 -6.473) 7.539 1.799 ( -2.009 -0.881 6.786) 7.132 1.875 ( 1.234 -4.655 -8.625) 9.878 2.115 ( 0.055 1.486 -8.661) 8.788 2.251 ( 0.212 -0.384 3.578) 3.604 2.271 ( 0.372 1.272 1.913) 2.328 2.310 ( -0.739 -1.341 -1.610) 2.222 2.503 ( 0.544 -0.699 4.217) 4.309 2.528 ( -0.507 2.406 0.012) 2.459 2.684 ( 0.197 2.858 6.377) 6.991 3.291 ( 3.643 -0.528 3.103) 4.815 3.324 ( -3.624 -3.597 3.786) 6.357 3.523 ( -0.054 0.402 -10.010) 10.018 3.590 ( 0.173 -0.575 1.249) 1.385 3.692 ( -0.004 -2.368 -1.066) 2.597 4.020 ( 0.422 2.883 3.304) 4.405 4.075 ( -1.673 -0.466 0.007) 1.736 4.127 ( 1.238 -2.152 5.073) 5.648 4.466 ( 0.519 2.848 -1.909) 3.468 4.491 ( -0.459 0.411 -1.673) 1.783 4.673 ( -0.002 2.069 -1.398) 2.497 4.751 ( -0.199 -1.128 1.126) 1.606 5.074 ( 1.520 4.452 -4.584) 6.569 5.140 ( -1.988 -0.596 -6.114) 6.457 5.430 ( 0.729 5.102 -0.671) 5.197 5.536 ( -0.219 -0.395 3.202) 3.234 ======================= Grid point 144 (61/65) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( -5.513 4.314 -0.000) 7.000 0.977 ( -0.584 2.011 -0.000) 2.094 1.076 ( 0.121 -0.636 0.000) 0.647 1.324 ( 2.781 -11.844 0.000) 12.166 1.579 ( 2.647 3.372 -0.000) 4.287 1.734 ( -5.021 -0.188 -0.000) 5.024 2.079 ( 1.838 3.343 -0.000) 3.815 2.156 ( 3.131 2.435 0.000) 3.966 2.220 ( -1.171 -2.198 0.000) 2.490 2.221 ( 0.224 -2.319 0.000) 2.330 2.421 ( 0.229 -0.429 0.000) 0.486 2.461 ( -0.114 -0.309 0.000) 0.329 2.462 ( -4.439 3.682 -0.000) 5.767 2.576 ( 3.980 -1.548 0.000) 4.270 3.271 ( 4.494 -0.190 0.000) 4.498 3.373 ( -4.632 -4.899 0.000) 6.742 3.591 ( 3.583 0.113 0.000) 3.585 3.627 ( -3.059 -2.043 -0.000) 3.679 3.811 ( 0.602 0.733 -0.000) 0.948 3.865 ( -0.136 -0.896 0.000) 0.906 4.058 ( -3.567 0.860 -0.000) 3.670 4.123 ( 3.453 0.335 0.000) 3.469 4.396 ( 1.657 5.604 -0.000) 5.844 4.498 ( -1.641 0.287 -0.000) 1.666 4.642 ( -0.322 1.801 -0.000) 1.830 4.770 ( -0.268 -1.848 0.000) 1.867 5.013 ( 0.470 4.798 -0.000) 4.821 5.237 ( -2.646 3.666 -0.000) 4.521 5.328 ( 2.090 0.611 0.000) 2.177 5.468 ( -0.194 1.515 -0.000) 1.528 ======================= Grid point 146 (62/65) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 9.273 2.538 0.000) 9.614 1.027 ( 1.143 1.305 -0.000) 1.735 1.043 ( -2.307 0.184 -0.000) 2.314 1.121 ( 0.556 -10.785 0.000) 10.800 1.634 ( -5.127 1.096 -0.000) 5.243 1.716 ( 2.959 2.909 0.000) 4.149 2.104 ( 0.070 -2.726 0.000) 2.727 2.154 ( -2.970 3.844 -0.000) 4.858 2.188 ( 4.493 -3.723 0.000) 5.835 2.287 ( -2.479 -1.923 -0.000) 3.138 2.378 ( 3.436 1.790 0.000) 3.874 2.426 ( -0.167 -1.680 0.000) 1.688 2.498 ( -2.418 4.460 -0.000) 5.073 2.598 ( -1.186 -1.353 0.000) 1.799 3.229 ( -1.812 -0.574 -0.000) 1.900 3.353 ( 4.972 -2.325 0.000) 5.489 3.558 ( -1.631 0.668 -0.000) 1.763 3.626 ( 2.327 -1.847 0.000) 2.971 3.839 ( 1.213 0.180 0.000) 1.226 3.855 ( -0.946 -1.110 0.000) 1.458 4.048 ( -0.358 3.183 -0.000) 3.203 4.130 ( 0.445 -2.715 0.000) 2.751 4.467 ( -3.283 0.850 -0.000) 3.391 4.499 ( 0.533 1.834 -0.000) 1.910 4.699 ( -2.454 -1.090 -0.000) 2.685 4.702 ( 0.822 3.172 -0.000) 3.277 5.136 ( -3.967 -2.542 -0.000) 4.711 5.174 ( 3.871 4.330 -0.000) 5.808 5.422 ( -5.868 0.154 -0.000) 5.870 5.451 ( -0.572 4.705 -0.000) 4.739 ======================= Grid point 154 (63/65) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 -0.000 -10.484) 10.484 0.814 ( -0.000 -0.000 -10.484) 10.484 1.174 ( 0.000 0.000 8.551) 8.551 1.174 ( 0.000 0.000 8.551) 8.551 1.747 ( -0.000 -0.000 -23.029) 23.029 1.789 ( 0.000 0.000 6.554) 6.554 1.789 ( 0.000 0.000 6.554) 6.554 2.129 ( -0.000 -0.000 -11.416) 11.416 2.236 ( 0.000 0.000 6.337) 6.337 2.296 ( 0.000 0.000 0.349) 0.349 2.296 ( 0.000 0.000 0.349) 0.349 2.488 ( 0.000 0.000 5.436) 5.436 2.561 ( -0.000 -0.000 -0.168) 0.168 2.720 ( 0.000 0.000 7.082) 7.082 3.281 ( 0.000 0.000 3.357) 3.357 3.281 ( 0.000 0.000 3.357) 3.357 3.532 ( -0.000 -0.000 -10.456) 10.456 3.584 ( 0.000 0.000 1.590) 1.590 3.666 ( -0.000 -0.000 -1.464) 1.464 4.065 ( -0.000 -0.000 -1.569) 1.569 4.065 ( -0.000 -0.000 -1.569) 1.569 4.090 ( 0.000 0.000 11.626) 11.626 4.495 ( -0.000 -0.000 -1.674) 1.674 4.495 ( -0.000 -0.000 -1.674) 1.674 4.694 ( -0.000 -0.000 -1.561) 1.561 4.744 ( 0.000 0.000 0.901) 0.901 5.129 ( -0.000 -0.000 -4.271) 4.271 5.129 ( -0.000 -0.000 -4.271) 4.271 5.473 ( -0.000 -0.000 -1.355) 1.355 5.547 ( 0.000 0.000 2.313) 2.313 ======================= Grid point 175 (64/65) ======================= q-point: (-0.57 -0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -2.902 0.479 -0.000) 2.941 1.013 ( 0.090 -1.543 0.000) 1.545 1.073 ( -0.119 0.422 -0.000) 0.438 1.089 ( 2.357 -6.356 0.000) 6.779 1.664 ( 1.902 4.041 -0.000) 4.466 1.724 ( -2.536 -0.691 -0.000) 2.628 2.102 ( 2.625 -1.731 0.000) 3.145 2.119 ( -2.076 -3.558 0.000) 4.119 2.225 ( -3.327 3.350 -0.000) 4.721 2.248 ( 4.480 3.004 0.000) 5.394 2.382 ( -2.263 -2.268 0.000) 3.204 2.414 ( 1.255 -3.730 0.000) 3.936 2.556 ( -2.637 3.740 -0.000) 4.576 2.580 ( 2.766 1.322 0.000) 3.066 3.261 ( 3.330 -0.733 0.000) 3.409 3.286 ( -3.399 -3.173 -0.000) 4.650 3.586 ( 1.648 -0.469 0.000) 1.714 3.590 ( -1.534 -1.151 -0.000) 1.918 3.834 ( -0.607 1.254 -0.000) 1.393 3.853 ( 0.856 -0.234 0.000) 0.888 4.073 ( -2.221 0.529 -0.000) 2.283 4.105 ( 1.993 -1.752 0.000) 2.654 4.485 ( 0.800 2.690 -0.000) 2.807 4.508 ( -0.787 0.406 -0.000) 0.886 4.691 ( 0.229 2.459 -0.000) 2.469 4.736 ( -0.392 -1.242 0.000) 1.303 5.116 ( 1.103 4.458 -0.000) 4.592 5.204 ( -1.645 -2.809 0.000) 3.255 5.440 ( 1.328 5.666 -0.000) 5.820 5.496 ( -0.767 0.911 -0.000) 1.191 ======================= Grid point 207 (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 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.929 ( 0.000 -0.000 0.000) 0.000 0.929 ( 0.000 -0.000 0.000) 0.000 1.081 ( 0.000 -0.000 0.000) 0.000 1.081 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 -0.000 0.000) 0.000 1.715 ( 0.000 -0.000 0.000) 0.000 2.073 ( 0.000 -0.000 0.000) 0.000 2.073 ( 0.000 -0.000 0.000) 0.000 2.296 ( 0.000 0.000 0.000) 0.000 2.296 ( 0.000 -0.000 0.000) 0.000 2.342 ( 0.000 -0.000 0.000) 0.000 2.342 ( 0.000 -0.000 0.000) 0.000 2.599 ( 0.000 -0.000 0.000) 0.000 2.599 ( -0.000 0.000 0.000) 0.000 3.250 ( 0.000 -0.000 0.000) 0.000 3.250 ( 0.000 -0.000 0.000) 0.000 3.580 ( 0.000 -0.000 0.000) 0.000 3.580 ( -0.000 0.000 0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 3.851 ( 0.000 -0.000 0.000) 0.000 4.079 ( 0.000 -0.000 0.000) 0.000 4.079 ( 0.000 -0.000 0.000) 0.000 4.512 ( 0.000 -0.000 0.000) 0.000 4.512 ( 0.000 -0.000 0.000) 0.000 4.722 ( 0.000 -0.000 0.000) 0.000 4.722 ( 0.000 -0.000 0.000) 0.000 5.170 ( 0.000 -0.000 0.000) 0.000 5.170 ( 0.000 -0.000 0.000) 0.000 5.505 ( 0.000 -0.000 0.000) 0.000 5.505 ( 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 3/11760 10.0 95.062 95.062 171.323 0.000 0.000 -0.000 3/11760 20.0 25.494 25.494 49.420 0.000 0.000 -0.000 3/11760 30.0 12.302 12.302 24.451 0.000 0.000 -0.000 3/11760 40.0 7.663 7.663 15.146 0.000 0.000 -0.000 3/11760 50.0 5.454 5.454 10.670 0.000 0.000 -0.000 3/11760 60.0 4.212 4.212 8.164 0.000 0.000 -0.000 3/11760 70.0 3.431 3.431 6.601 0.000 0.000 -0.000 3/11760 80.0 2.899 2.899 5.545 0.000 0.000 -0.000 3/11760 90.0 2.513 2.513 4.785 0.000 0.000 -0.000 3/11760 100.0 2.221 2.221 4.214 0.000 0.000 -0.000 3/11760 110.0 1.992 1.992 3.768 0.000 0.000 -0.000 3/11760 120.0 1.807 1.807 3.411 0.000 0.000 -0.000 3/11760 130.0 1.655 1.655 3.117 0.000 0.000 -0.000 3/11760 140.0 1.527 1.527 2.871 0.000 0.000 -0.000 3/11760 150.0 1.418 1.418 2.663 0.000 0.000 -0.000 3/11760 160.0 1.324 1.324 2.483 0.000 0.000 -0.000 3/11760 170.0 1.241 1.241 2.327 0.000 0.000 -0.000 3/11760 180.0 1.169 1.169 2.189 0.000 0.000 -0.000 3/11760 190.0 1.105 1.105 2.068 0.000 0.000 -0.000 3/11760 200.0 1.047 1.047 1.959 0.000 0.000 -0.000 3/11760 210.0 0.996 0.996 1.861 0.000 0.000 -0.000 3/11760 220.0 0.949 0.949 1.773 0.000 0.000 -0.000 3/11760 230.0 0.906 0.906 1.693 0.000 0.000 -0.000 3/11760 240.0 0.868 0.868 1.620 0.000 0.000 -0.000 3/11760 250.0 0.832 0.832 1.553 0.000 0.000 -0.000 3/11760 260.0 0.799 0.799 1.492 0.000 0.000 -0.000 3/11760 270.0 0.769 0.769 1.435 0.000 0.000 -0.000 3/11760 280.0 0.741 0.741 1.382 0.000 0.000 -0.000 3/11760 290.0 0.715 0.715 1.334 0.000 0.000 -0.000 3/11760 300.0 0.691 0.691 1.288 0.000 0.000 -0.000 3/11760 310.0 0.668 0.668 1.246 0.000 0.000 -0.000 3/11760 320.0 0.647 0.647 1.206 0.000 0.000 -0.000 3/11760 330.0 0.627 0.627 1.169 0.000 0.000 -0.000 3/11760 340.0 0.609 0.609 1.134 0.000 0.000 -0.000 3/11760 350.0 0.591 0.591 1.101 0.000 0.000 -0.000 3/11760 360.0 0.574 0.574 1.070 0.000 0.000 -0.000 3/11760 370.0 0.559 0.559 1.041 0.000 0.000 -0.000 3/11760 380.0 0.544 0.544 1.013 0.000 0.000 -0.000 3/11760 390.0 0.530 0.530 0.987 0.000 0.000 -0.000 3/11760 400.0 0.516 0.516 0.962 0.000 0.000 -0.000 3/11760 410.0 0.504 0.504 0.938 0.000 0.000 -0.000 3/11760 420.0 0.492 0.492 0.915 0.000 0.000 -0.000 3/11760 430.0 0.480 0.480 0.894 0.000 0.000 -0.000 3/11760 440.0 0.469 0.469 0.873 0.000 0.000 -0.000 3/11760 450.0 0.459 0.459 0.854 0.000 0.000 -0.000 3/11760 460.0 0.449 0.449 0.835 0.000 0.000 -0.000 3/11760 470.0 0.439 0.439 0.817 0.000 0.000 -0.000 3/11760 480.0 0.430 0.430 0.800 0.000 0.000 -0.000 3/11760 490.0 0.421 0.421 0.784 0.000 0.000 -0.000 3/11760 500.0 0.413 0.413 0.768 0.000 0.000 -0.000 3/11760 510.0 0.404 0.404 0.753 0.000 0.000 -0.000 3/11760 520.0 0.397 0.397 0.738 0.000 0.000 -0.000 3/11760 530.0 0.389 0.389 0.724 0.000 0.000 -0.000 3/11760 540.0 0.382 0.382 0.711 0.000 0.000 -0.000 3/11760 550.0 0.375 0.375 0.698 0.000 0.000 -0.000 3/11760 560.0 0.368 0.368 0.685 0.000 0.000 -0.000 3/11760 570.0 0.362 0.362 0.673 0.000 0.000 -0.000 3/11760 580.0 0.355 0.355 0.661 0.000 0.000 -0.000 3/11760 590.0 0.349 0.349 0.650 0.000 0.000 -0.000 3/11760 600.0 0.343 0.343 0.639 0.000 0.000 -0.000 3/11760 610.0 0.338 0.338 0.629 0.000 0.000 -0.000 3/11760 620.0 0.332 0.332 0.618 0.000 0.000 -0.000 3/11760 630.0 0.327 0.327 0.609 0.000 0.000 -0.000 3/11760 640.0 0.322 0.322 0.599 0.000 0.000 -0.000 3/11760 650.0 0.317 0.317 0.590 0.000 0.000 -0.000 3/11760 660.0 0.312 0.312 0.581 0.000 0.000 -0.000 3/11760 670.0 0.308 0.308 0.572 0.000 0.000 -0.000 3/11760 680.0 0.303 0.303 0.564 0.000 0.000 -0.000 3/11760 690.0 0.299 0.299 0.555 0.000 0.000 -0.000 3/11760 700.0 0.294 0.294 0.547 0.000 0.000 -0.000 3/11760 710.0 0.290 0.290 0.540 0.000 0.000 -0.000 3/11760 720.0 0.286 0.286 0.532 0.000 0.000 -0.000 3/11760 730.0 0.282 0.282 0.525 0.000 0.000 -0.000 3/11760 740.0 0.278 0.278 0.518 0.000 0.000 -0.000 3/11760 750.0 0.275 0.275 0.511 0.000 0.000 -0.000 3/11760 760.0 0.271 0.271 0.504 0.000 0.000 -0.000 3/11760 770.0 0.267 0.267 0.498 0.000 0.000 -0.000 3/11760 780.0 0.264 0.264 0.491 0.000 0.000 -0.000 3/11760 790.0 0.261 0.261 0.485 0.000 0.000 -0.000 3/11760 800.0 0.257 0.257 0.479 0.000 0.000 -0.000 3/11760 810.0 0.254 0.254 0.473 0.000 0.000 -0.000 3/11760 820.0 0.251 0.251 0.467 0.000 0.000 -0.000 3/11760 830.0 0.248 0.248 0.462 0.000 0.000 -0.000 3/11760 840.0 0.245 0.245 0.456 0.000 0.000 -0.000 3/11760 850.0 0.242 0.242 0.451 0.000 0.000 -0.000 3/11760 860.0 0.239 0.239 0.445 0.000 0.000 -0.000 3/11760 870.0 0.237 0.237 0.440 0.000 0.000 -0.000 3/11760 880.0 0.234 0.234 0.435 0.000 0.000 -0.000 3/11760 890.0 0.231 0.231 0.430 0.000 0.000 -0.000 3/11760 900.0 0.229 0.229 0.426 0.000 0.000 -0.000 3/11760 910.0 0.226 0.226 0.421 0.000 0.000 -0.000 3/11760 920.0 0.224 0.224 0.416 0.000 0.000 -0.000 3/11760 930.0 0.221 0.221 0.412 0.000 0.000 -0.000 3/11760 940.0 0.219 0.219 0.407 0.000 0.000 -0.000 3/11760 950.0 0.217 0.217 0.403 0.000 0.000 -0.000 3/11760 960.0 0.214 0.214 0.399 0.000 0.000 -0.000 3/11760 970.0 0.212 0.212 0.395 0.000 0.000 -0.000 3/11760 980.0 0.210 0.210 0.391 0.000 0.000 -0.000 3/11760 990.0 0.208 0.208 0.387 0.000 0.000 -0.000 3/11760 1000.0 0.206 0.206 0.383 0.000 0.000 -0.000 3/11760 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:51:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|