----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:40:04]------------------------- 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/amd (141) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.692917235000000 2.692917235000000 5.294366910000000 b 2.692917235000000 -2.692917235000000 5.294366910000000 c 2.692917235000000 2.692917235000000 -5.294366910000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 *3 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 4 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 *5 F 0.60500332687320 0.12500000000000 0.98000332687320 18.998 6 F 0.87500000000000 0.39499667312680 0.01999667312680 18.998 7 F 0.37500000000000 0.39499667312680 0.51999667312680 18.998 8 F 0.14499667312680 0.62500000000000 0.01999667312680 18.998 9 F 0.37500000000000 0.85500332687320 0.98000332687320 18.998 10 F 0.87500000000000 0.85500332687320 0.48000332687320 18.998 11 F 0.14499667312680 0.12500000000000 0.51999667312680 18.998 12 F 0.60500332687320 0.62500000000000 0.48000332687320 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.385834470000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.385834470000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.588733820000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 4 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 2 *5 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 > 3 6 Ho 0.50000000000000 0.00000000000000 0.25000000000000 164.930 > 4 7 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 3 8 Ho 0.00000000000000 0.50000000000000 0.75000000000000 164.930 > 4 *9 F 0.75000000000000 0.23000332687320 0.37500000000000 18.998 > 5 10 F 0.26999667312680 0.75000000000000 0.12500000000000 18.998 > 6 11 F 0.26999667312680 0.25000000000000 0.12500000000000 18.998 > 7 12 F 0.25000000000000 0.76999667312680 0.37500000000000 18.998 > 8 13 F 0.73000332687320 0.25000000000000 0.12500000000000 18.998 > 9 14 F 0.73000332687320 0.75000000000000 0.12500000000000 18.998 > 10 15 F 0.75000000000000 0.76999667312680 0.37500000000000 18.998 > 11 16 F 0.25000000000000 0.23000332687320 0.37500000000000 18.998 > 12 17 F 0.25000000000000 0.73000332687320 0.87500000000000 18.998 > 5 18 F 0.76999667312680 0.25000000000000 0.62500000000000 18.998 > 6 19 F 0.76999667312680 0.75000000000000 0.62500000000000 18.998 > 7 20 F 0.75000000000000 0.26999667312680 0.87500000000000 18.998 > 8 21 F 0.23000332687320 0.75000000000000 0.62500000000000 18.998 > 9 22 F 0.23000332687320 0.25000000000000 0.62500000000000 18.998 > 10 23 F 0.25000000000000 0.26999667312680 0.87500000000000 18.998 > 11 24 F 0.75000000000000 0.73000332687320 0.87500000000000 18.998 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.771668940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.771668940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.588733820000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 2 6 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 2 7 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 2 8 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 2 9 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 13 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 2 14 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 2 15 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 2 16 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *17 Ho 0.25000000000000 0.25000000000000 0.00000000000000 164.930 > 3 18 Ho 0.75000000000000 0.25000000000000 0.00000000000000 164.930 > 3 19 Ho 0.25000000000000 0.75000000000000 0.00000000000000 164.930 > 3 20 Ho 0.75000000000000 0.75000000000000 0.00000000000000 164.930 > 3 21 Ho 0.25000000000000 0.00000000000000 0.25000000000000 164.930 > 4 22 Ho 0.75000000000000 0.00000000000000 0.25000000000000 164.930 > 4 23 Ho 0.25000000000000 0.50000000000000 0.25000000000000 164.930 > 4 24 Ho 0.75000000000000 0.50000000000000 0.25000000000000 164.930 > 4 25 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 3 26 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 3 27 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 3 28 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 3 29 Ho 0.00000000000000 0.25000000000000 0.75000000000000 164.930 > 4 30 Ho 0.50000000000000 0.25000000000000 0.75000000000000 164.930 > 4 31 Ho 0.00000000000000 0.75000000000000 0.75000000000000 164.930 > 4 32 Ho 0.50000000000000 0.75000000000000 0.75000000000000 164.930 > 4 *33 F 0.37500000000000 0.11500166343660 0.37500000000000 18.998 > 5 34 F 0.87500000000000 0.11500166343660 0.37500000000000 18.998 > 5 35 F 0.37500000000000 0.61500166343660 0.37500000000000 18.998 > 5 36 F 0.87500000000000 0.61500166343660 0.37500000000000 18.998 > 5 37 F 0.13499833656340 0.37500000000000 0.12500000000000 18.998 > 6 38 F 0.63499833656340 0.37500000000000 0.12500000000000 18.998 > 6 39 F 0.13499833656340 0.87500000000000 0.12500000000000 18.998 > 6 40 F 0.63499833656340 0.87500000000000 0.12500000000000 18.998 > 6 41 F 0.13499833656340 0.12500000000000 0.12500000000000 18.998 > 7 42 F 0.63499833656340 0.12500000000000 0.12500000000000 18.998 > 7 43 F 0.13499833656340 0.62500000000000 0.12500000000000 18.998 > 7 44 F 0.63499833656340 0.62500000000000 0.12500000000000 18.998 > 7 45 F 0.12500000000000 0.38499833656340 0.37500000000000 18.998 > 8 46 F 0.62500000000000 0.38499833656340 0.37500000000000 18.998 > 8 47 F 0.12500000000000 0.88499833656340 0.37500000000000 18.998 > 8 48 F 0.62500000000000 0.88499833656340 0.37500000000000 18.998 > 8 49 F 0.36500166343660 0.12500000000000 0.12500000000000 18.998 > 9 50 F 0.86500166343660 0.12500000000000 0.12500000000000 18.998 > 9 51 F 0.36500166343660 0.62500000000000 0.12500000000000 18.998 > 9 52 F 0.86500166343660 0.62500000000000 0.12500000000000 18.998 > 9 53 F 0.36500166343660 0.37500000000000 0.12500000000000 18.998 > 10 54 F 0.86500166343660 0.37500000000000 0.12500000000000 18.998 > 10 55 F 0.36500166343660 0.87500000000000 0.12500000000000 18.998 > 10 56 F 0.86500166343660 0.87500000000000 0.12500000000000 18.998 > 10 57 F 0.37500000000000 0.38499833656340 0.37500000000000 18.998 > 11 58 F 0.87500000000000 0.38499833656340 0.37500000000000 18.998 > 11 59 F 0.37500000000000 0.88499833656340 0.37500000000000 18.998 > 11 60 F 0.87500000000000 0.88499833656340 0.37500000000000 18.998 > 11 61 F 0.12500000000000 0.11500166343660 0.37500000000000 18.998 > 12 62 F 0.62500000000000 0.11500166343660 0.37500000000000 18.998 > 12 63 F 0.12500000000000 0.61500166343660 0.37500000000000 18.998 > 12 64 F 0.62500000000000 0.61500166343660 0.37500000000000 18.998 > 12 65 F 0.12500000000000 0.36500166343660 0.87500000000000 18.998 > 5 66 F 0.62500000000000 0.36500166343660 0.87500000000000 18.998 > 5 67 F 0.12500000000000 0.86500166343660 0.87500000000000 18.998 > 5 68 F 0.62500000000000 0.86500166343660 0.87500000000000 18.998 > 5 69 F 0.38499833656340 0.12500000000000 0.62500000000000 18.998 > 6 70 F 0.88499833656340 0.12500000000000 0.62500000000000 18.998 > 6 71 F 0.38499833656340 0.62500000000000 0.62500000000000 18.998 > 6 72 F 0.88499833656340 0.62500000000000 0.62500000000000 18.998 > 6 73 F 0.38499833656340 0.37500000000000 0.62500000000000 18.998 > 7 74 F 0.88499833656340 0.37500000000000 0.62500000000000 18.998 > 7 75 F 0.38499833656340 0.87500000000000 0.62500000000000 18.998 > 7 76 F 0.88499833656340 0.87500000000000 0.62500000000000 18.998 > 7 77 F 0.37500000000000 0.13499833656340 0.87500000000000 18.998 > 8 78 F 0.87500000000000 0.13499833656340 0.87500000000000 18.998 > 8 79 F 0.37500000000000 0.63499833656340 0.87500000000000 18.998 > 8 80 F 0.87500000000000 0.63499833656340 0.87500000000000 18.998 > 8 81 F 0.11500166343660 0.37500000000000 0.62500000000000 18.998 > 9 82 F 0.61500166343660 0.37500000000000 0.62500000000000 18.998 > 9 83 F 0.11500166343660 0.87500000000000 0.62500000000000 18.998 > 9 84 F 0.61500166343660 0.87500000000000 0.62500000000000 18.998 > 9 85 F 0.11500166343660 0.12500000000000 0.62500000000000 18.998 > 10 86 F 0.61500166343660 0.12500000000000 0.62500000000000 18.998 > 10 87 F 0.11500166343660 0.62500000000000 0.62500000000000 18.998 > 10 88 F 0.61500166343660 0.62500000000000 0.62500000000000 18.998 > 10 89 F 0.12500000000000 0.13499833656340 0.87500000000000 18.998 > 11 90 F 0.62500000000000 0.13499833656340 0.87500000000000 18.998 > 11 91 F 0.12500000000000 0.63499833656340 0.87500000000000 18.998 > 11 92 F 0.62500000000000 0.63499833656340 0.87500000000000 18.998 > 11 93 F 0.37500000000000 0.36500166343660 0.87500000000000 18.998 > 12 94 F 0.87500000000000 0.36500166343660 0.87500000000000 18.998 > 12 95 F 0.37500000000000 0.86500166343660 0.87500000000000 18.998 > 12 96 F 0.87500000000000 0.86500166343660 0.87500000000000 18.998 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2584508 0.0000000 0.0000000 0.0000000 2.2584508 0.0000000 0.0000000 0.0000000 2.3403127 -------------------------- Born effective charges -------------------------- 1 Na 1.1343787 0.0000000 0.0000000 0.0000000 1.1343787 0.0000000 0.0000000 0.0000000 1.0258143 2 Na 1.1343787 0.0000000 0.0000000 0.0000000 1.1343787 0.0000000 0.0000000 0.0000000 1.0258143 3 Ho 3.4779422 0.0000000 0.0000000 0.0000000 3.4779422 0.0000000 0.0000000 0.0000000 3.9311993 4 Ho 3.4779422 0.0000000 0.0000000 0.0000000 3.4779422 0.0000000 0.0000000 0.0000000 3.9311993 5 F -1.2375742 0.0000000 -0.4673407 0.0000000 -1.0685862 0.0000000 -0.4430967 0.0000000 -1.2392534 6 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 -0.4673407 0.0000000 -0.4430967 -1.2392534 7 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 0.4673407 0.0000000 0.4430967 -1.2392534 8 F -1.2375742 0.0000000 0.4673407 0.0000000 -1.0685862 0.0000000 0.4430967 0.0000000 -1.2392534 9 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 0.4673407 0.0000000 0.4430967 -1.2392534 10 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 -0.4673407 0.0000000 -0.4430967 -1.2392534 11 F -1.2375742 0.0000000 -0.4673407 0.0000000 -1.0685862 0.0000000 -0.4430967 0.0000000 -1.2392534 12 F -1.2375742 0.0000000 0.4673407 0.0000000 -1.0685862 0.0000000 0.4430967 0.0000000 -1.2392534 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 385 Number of blocks in projector: 389 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (385, 376), data: False |-- (63, 63), data: True |-- (65, 62), data: True |-- (117, 113), data: True |-- (140, 138), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.269 Solver_block: 160 / 160 - Time: 0.179 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.457 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6624/6624 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 385 Number of blocks in projector: 389 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: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 117 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 65 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 63 Use standard eigh solver. Tree of FC basis block matrices: - (385, 376), data: False |-- (63, 63), data: True |-- (65, 62), data: True |-- (117, 113), data: True |-- (140, 138), 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 21:40:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:40:11]------------------------- 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/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.692917235000000 2.692917235000000 5.294366910000000 b 2.692917235000000 -2.692917235000000 5.294366910000000 c 2.692917235000000 2.692917235000000 -5.294366910000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 3 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 4 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 5 F 0.60500332687320 0.12500000000000 0.98000332687320 18.998 6 F 0.87500000000000 0.39499667312680 0.01999667312680 18.998 7 F 0.37500000000000 0.39499667312680 0.51999667312680 18.998 8 F 0.14499667312680 0.62500000000000 0.01999667312680 18.998 9 F 0.37500000000000 0.85500332687320 0.98000332687320 18.998 10 F 0.87500000000000 0.85500332687320 0.48000332687320 18.998 11 F 0.14499667312680 0.12500000000000 0.51999667312680 18.998 12 F 0.60500332687320 0.62500000000000 0.48000332687320 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.771668940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.771668940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.588733820000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 5 6 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 5 7 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 5 8 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 5 9 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 13 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 5 14 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 5 15 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 5 16 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 5 17 Ho 0.25000000000000 0.25000000000000 0.00000000000000 164.930 > 17 18 Ho 0.75000000000000 0.25000000000000 0.00000000000000 164.930 > 17 19 Ho 0.25000000000000 0.75000000000000 0.00000000000000 164.930 > 17 20 Ho 0.75000000000000 0.75000000000000 0.00000000000000 164.930 > 17 21 Ho 0.25000000000000 0.00000000000000 0.25000000000000 164.930 > 21 22 Ho 0.75000000000000 0.00000000000000 0.25000000000000 164.930 > 21 23 Ho 0.25000000000000 0.50000000000000 0.25000000000000 164.930 > 21 24 Ho 0.75000000000000 0.50000000000000 0.25000000000000 164.930 > 21 25 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 17 26 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 17 27 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 17 28 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 17 29 Ho 0.00000000000000 0.25000000000000 0.75000000000000 164.930 > 21 30 Ho 0.50000000000000 0.25000000000000 0.75000000000000 164.930 > 21 31 Ho 0.00000000000000 0.75000000000000 0.75000000000000 164.930 > 21 32 Ho 0.50000000000000 0.75000000000000 0.75000000000000 164.930 > 21 33 F 0.37500000000000 0.11500166343660 0.37500000000000 18.998 > 33 34 F 0.87500000000000 0.11500166343660 0.37500000000000 18.998 > 33 35 F 0.37500000000000 0.61500166343660 0.37500000000000 18.998 > 33 36 F 0.87500000000000 0.61500166343660 0.37500000000000 18.998 > 33 37 F 0.13499833656340 0.37500000000000 0.12500000000000 18.998 > 37 38 F 0.63499833656340 0.37500000000000 0.12500000000000 18.998 > 37 39 F 0.13499833656340 0.87500000000000 0.12500000000000 18.998 > 37 40 F 0.63499833656340 0.87500000000000 0.12500000000000 18.998 > 37 41 F 0.13499833656340 0.12500000000000 0.12500000000000 18.998 > 41 42 F 0.63499833656340 0.12500000000000 0.12500000000000 18.998 > 41 43 F 0.13499833656340 0.62500000000000 0.12500000000000 18.998 > 41 44 F 0.63499833656340 0.62500000000000 0.12500000000000 18.998 > 41 45 F 0.12500000000000 0.38499833656340 0.37500000000000 18.998 > 45 46 F 0.62500000000000 0.38499833656340 0.37500000000000 18.998 > 45 47 F 0.12500000000000 0.88499833656340 0.37500000000000 18.998 > 45 48 F 0.62500000000000 0.88499833656340 0.37500000000000 18.998 > 45 49 F 0.36500166343660 0.12500000000000 0.12500000000000 18.998 > 49 50 F 0.86500166343660 0.12500000000000 0.12500000000000 18.998 > 49 51 F 0.36500166343660 0.62500000000000 0.12500000000000 18.998 > 49 52 F 0.86500166343660 0.62500000000000 0.12500000000000 18.998 > 49 53 F 0.36500166343660 0.37500000000000 0.12500000000000 18.998 > 53 54 F 0.86500166343660 0.37500000000000 0.12500000000000 18.998 > 53 55 F 0.36500166343660 0.87500000000000 0.12500000000000 18.998 > 53 56 F 0.86500166343660 0.87500000000000 0.12500000000000 18.998 > 53 57 F 0.37500000000000 0.38499833656340 0.37500000000000 18.998 > 57 58 F 0.87500000000000 0.38499833656340 0.37500000000000 18.998 > 57 59 F 0.37500000000000 0.88499833656340 0.37500000000000 18.998 > 57 60 F 0.87500000000000 0.88499833656340 0.37500000000000 18.998 > 57 61 F 0.12500000000000 0.11500166343660 0.37500000000000 18.998 > 61 62 F 0.62500000000000 0.11500166343660 0.37500000000000 18.998 > 61 63 F 0.12500000000000 0.61500166343660 0.37500000000000 18.998 > 61 64 F 0.62500000000000 0.61500166343660 0.37500000000000 18.998 > 61 65 F 0.12500000000000 0.36500166343660 0.87500000000000 18.998 > 33 66 F 0.62500000000000 0.36500166343660 0.87500000000000 18.998 > 33 67 F 0.12500000000000 0.86500166343660 0.87500000000000 18.998 > 33 68 F 0.62500000000000 0.86500166343660 0.87500000000000 18.998 > 33 69 F 0.38499833656340 0.12500000000000 0.62500000000000 18.998 > 37 70 F 0.88499833656340 0.12500000000000 0.62500000000000 18.998 > 37 71 F 0.38499833656340 0.62500000000000 0.62500000000000 18.998 > 37 72 F 0.88499833656340 0.62500000000000 0.62500000000000 18.998 > 37 73 F 0.38499833656340 0.37500000000000 0.62500000000000 18.998 > 41 74 F 0.88499833656340 0.37500000000000 0.62500000000000 18.998 > 41 75 F 0.38499833656340 0.87500000000000 0.62500000000000 18.998 > 41 76 F 0.88499833656340 0.87500000000000 0.62500000000000 18.998 > 41 77 F 0.37500000000000 0.13499833656340 0.87500000000000 18.998 > 45 78 F 0.87500000000000 0.13499833656340 0.87500000000000 18.998 > 45 79 F 0.37500000000000 0.63499833656340 0.87500000000000 18.998 > 45 80 F 0.87500000000000 0.63499833656340 0.87500000000000 18.998 > 45 81 F 0.11500166343660 0.37500000000000 0.62500000000000 18.998 > 49 82 F 0.61500166343660 0.37500000000000 0.62500000000000 18.998 > 49 83 F 0.11500166343660 0.87500000000000 0.62500000000000 18.998 > 49 84 F 0.61500166343660 0.87500000000000 0.62500000000000 18.998 > 49 85 F 0.11500166343660 0.12500000000000 0.62500000000000 18.998 > 53 86 F 0.61500166343660 0.12500000000000 0.62500000000000 18.998 > 53 87 F 0.11500166343660 0.62500000000000 0.62500000000000 18.998 > 53 88 F 0.61500166343660 0.62500000000000 0.62500000000000 18.998 > 53 89 F 0.12500000000000 0.13499833656340 0.87500000000000 18.998 > 57 90 F 0.62500000000000 0.13499833656340 0.87500000000000 18.998 > 57 91 F 0.12500000000000 0.63499833656340 0.87500000000000 18.998 > 57 92 F 0.62500000000000 0.63499833656340 0.87500000000000 18.998 > 57 93 F 0.37500000000000 0.36500166343660 0.87500000000000 18.998 > 61 94 F 0.87500000000000 0.36500166343660 0.87500000000000 18.998 > 61 95 F 0.37500000000000 0.86500166343660 0.87500000000000 18.998 > 61 96 F 0.87500000000000 0.86500166343660 0.87500000000000 18.998 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2584508 0.0000000 0.0000000 0.0000000 2.2584508 0.0000000 0.0000000 0.0000000 2.3403127 -------------------------- Born effective charges -------------------------- 1 Na 1.1343787 0.0000000 0.0000000 0.0000000 1.1343787 0.0000000 0.0000000 0.0000000 1.0258143 2 Na 1.1343787 0.0000000 0.0000000 0.0000000 1.1343787 0.0000000 0.0000000 0.0000000 1.0258143 3 Ho 3.4779422 0.0000000 0.0000000 0.0000000 3.4779422 0.0000000 0.0000000 0.0000000 3.9311993 4 Ho 3.4779422 0.0000000 0.0000000 0.0000000 3.4779422 0.0000000 0.0000000 0.0000000 3.9311993 5 F -1.2375742 0.0000000 -0.4673407 0.0000000 -1.0685862 0.0000000 -0.4430967 0.0000000 -1.2392534 6 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 -0.4673407 0.0000000 -0.4430967 -1.2392534 7 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 0.4673407 0.0000000 0.4430967 -1.2392534 8 F -1.2375742 0.0000000 0.4673407 0.0000000 -1.0685862 0.0000000 0.4430967 0.0000000 -1.2392534 9 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 0.4673407 0.0000000 0.4430967 -1.2392534 10 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 -0.4673407 0.0000000 -0.4430967 -1.2392534 11 F -1.2375742 0.0000000 -0.4673407 0.0000000 -1.0685862 0.0000000 -0.4430967 0.0000000 -1.2392534 12 F -1.2375742 0.0000000 0.4673407 0.0000000 -1.0685862 0.0000000 0.4430967 0.0000000 -1.2392534 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) 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 21:40:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:40:17]------------------------- 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/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.692917235000000 2.692917235000000 5.294366910000000 b 2.692917235000000 -2.692917235000000 5.294366910000000 c 2.692917235000000 2.692917235000000 -5.294366910000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 3 Ho 0.50000000000000 0.50000000000000 0.00000000000000 164.930 4 Ho 0.25000000000000 0.75000000000000 0.50000000000000 164.930 5 F 0.60500332687320 0.12500000000000 0.98000332687320 18.998 6 F 0.87500000000000 0.39499667312680 0.01999667312680 18.998 7 F 0.37500000000000 0.39499667312680 0.51999667312680 18.998 8 F 0.14499667312680 0.62500000000000 0.01999667312680 18.998 9 F 0.37500000000000 0.85500332687320 0.98000332687320 18.998 10 F 0.87500000000000 0.85500332687320 0.48000332687320 18.998 11 F 0.14499667312680 0.12500000000000 0.51999667312680 18.998 12 F 0.60500332687320 0.62500000000000 0.48000332687320 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.771668940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 10.771668940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.588733820000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.25000000000000 22.990 > 5 6 Na 0.50000000000000 0.25000000000000 0.25000000000000 22.990 > 5 7 Na 0.00000000000000 0.75000000000000 0.25000000000000 22.990 > 5 8 Na 0.50000000000000 0.75000000000000 0.25000000000000 22.990 > 5 9 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 1 10 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 1 11 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 1 12 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 1 13 Na 0.25000000000000 0.00000000000000 0.75000000000000 22.990 > 5 14 Na 0.75000000000000 0.00000000000000 0.75000000000000 22.990 > 5 15 Na 0.25000000000000 0.50000000000000 0.75000000000000 22.990 > 5 16 Na 0.75000000000000 0.50000000000000 0.75000000000000 22.990 > 5 17 Ho 0.25000000000000 0.25000000000000 0.00000000000000 164.930 > 17 18 Ho 0.75000000000000 0.25000000000000 0.00000000000000 164.930 > 17 19 Ho 0.25000000000000 0.75000000000000 0.00000000000000 164.930 > 17 20 Ho 0.75000000000000 0.75000000000000 0.00000000000000 164.930 > 17 21 Ho 0.25000000000000 0.00000000000000 0.25000000000000 164.930 > 21 22 Ho 0.75000000000000 0.00000000000000 0.25000000000000 164.930 > 21 23 Ho 0.25000000000000 0.50000000000000 0.25000000000000 164.930 > 21 24 Ho 0.75000000000000 0.50000000000000 0.25000000000000 164.930 > 21 25 Ho 0.00000000000000 0.00000000000000 0.50000000000000 164.930 > 17 26 Ho 0.50000000000000 0.00000000000000 0.50000000000000 164.930 > 17 27 Ho 0.00000000000000 0.50000000000000 0.50000000000000 164.930 > 17 28 Ho 0.50000000000000 0.50000000000000 0.50000000000000 164.930 > 17 29 Ho 0.00000000000000 0.25000000000000 0.75000000000000 164.930 > 21 30 Ho 0.50000000000000 0.25000000000000 0.75000000000000 164.930 > 21 31 Ho 0.00000000000000 0.75000000000000 0.75000000000000 164.930 > 21 32 Ho 0.50000000000000 0.75000000000000 0.75000000000000 164.930 > 21 33 F 0.37500000000000 0.11500166343660 0.37500000000000 18.998 > 33 34 F 0.87500000000000 0.11500166343660 0.37500000000000 18.998 > 33 35 F 0.37500000000000 0.61500166343660 0.37500000000000 18.998 > 33 36 F 0.87500000000000 0.61500166343660 0.37500000000000 18.998 > 33 37 F 0.13499833656340 0.37500000000000 0.12500000000000 18.998 > 37 38 F 0.63499833656340 0.37500000000000 0.12500000000000 18.998 > 37 39 F 0.13499833656340 0.87500000000000 0.12500000000000 18.998 > 37 40 F 0.63499833656340 0.87500000000000 0.12500000000000 18.998 > 37 41 F 0.13499833656340 0.12500000000000 0.12500000000000 18.998 > 41 42 F 0.63499833656340 0.12500000000000 0.12500000000000 18.998 > 41 43 F 0.13499833656340 0.62500000000000 0.12500000000000 18.998 > 41 44 F 0.63499833656340 0.62500000000000 0.12500000000000 18.998 > 41 45 F 0.12500000000000 0.38499833656340 0.37500000000000 18.998 > 45 46 F 0.62500000000000 0.38499833656340 0.37500000000000 18.998 > 45 47 F 0.12500000000000 0.88499833656340 0.37500000000000 18.998 > 45 48 F 0.62500000000000 0.88499833656340 0.37500000000000 18.998 > 45 49 F 0.36500166343660 0.12500000000000 0.12500000000000 18.998 > 49 50 F 0.86500166343660 0.12500000000000 0.12500000000000 18.998 > 49 51 F 0.36500166343660 0.62500000000000 0.12500000000000 18.998 > 49 52 F 0.86500166343660 0.62500000000000 0.12500000000000 18.998 > 49 53 F 0.36500166343660 0.37500000000000 0.12500000000000 18.998 > 53 54 F 0.86500166343660 0.37500000000000 0.12500000000000 18.998 > 53 55 F 0.36500166343660 0.87500000000000 0.12500000000000 18.998 > 53 56 F 0.86500166343660 0.87500000000000 0.12500000000000 18.998 > 53 57 F 0.37500000000000 0.38499833656340 0.37500000000000 18.998 > 57 58 F 0.87500000000000 0.38499833656340 0.37500000000000 18.998 > 57 59 F 0.37500000000000 0.88499833656340 0.37500000000000 18.998 > 57 60 F 0.87500000000000 0.88499833656340 0.37500000000000 18.998 > 57 61 F 0.12500000000000 0.11500166343660 0.37500000000000 18.998 > 61 62 F 0.62500000000000 0.11500166343660 0.37500000000000 18.998 > 61 63 F 0.12500000000000 0.61500166343660 0.37500000000000 18.998 > 61 64 F 0.62500000000000 0.61500166343660 0.37500000000000 18.998 > 61 65 F 0.12500000000000 0.36500166343660 0.87500000000000 18.998 > 33 66 F 0.62500000000000 0.36500166343660 0.87500000000000 18.998 > 33 67 F 0.12500000000000 0.86500166343660 0.87500000000000 18.998 > 33 68 F 0.62500000000000 0.86500166343660 0.87500000000000 18.998 > 33 69 F 0.38499833656340 0.12500000000000 0.62500000000000 18.998 > 37 70 F 0.88499833656340 0.12500000000000 0.62500000000000 18.998 > 37 71 F 0.38499833656340 0.62500000000000 0.62500000000000 18.998 > 37 72 F 0.88499833656340 0.62500000000000 0.62500000000000 18.998 > 37 73 F 0.38499833656340 0.37500000000000 0.62500000000000 18.998 > 41 74 F 0.88499833656340 0.37500000000000 0.62500000000000 18.998 > 41 75 F 0.38499833656340 0.87500000000000 0.62500000000000 18.998 > 41 76 F 0.88499833656340 0.87500000000000 0.62500000000000 18.998 > 41 77 F 0.37500000000000 0.13499833656340 0.87500000000000 18.998 > 45 78 F 0.87500000000000 0.13499833656340 0.87500000000000 18.998 > 45 79 F 0.37500000000000 0.63499833656340 0.87500000000000 18.998 > 45 80 F 0.87500000000000 0.63499833656340 0.87500000000000 18.998 > 45 81 F 0.11500166343660 0.37500000000000 0.62500000000000 18.998 > 49 82 F 0.61500166343660 0.37500000000000 0.62500000000000 18.998 > 49 83 F 0.11500166343660 0.87500000000000 0.62500000000000 18.998 > 49 84 F 0.61500166343660 0.87500000000000 0.62500000000000 18.998 > 49 85 F 0.11500166343660 0.12500000000000 0.62500000000000 18.998 > 53 86 F 0.61500166343660 0.12500000000000 0.62500000000000 18.998 > 53 87 F 0.11500166343660 0.62500000000000 0.62500000000000 18.998 > 53 88 F 0.61500166343660 0.62500000000000 0.62500000000000 18.998 > 53 89 F 0.12500000000000 0.13499833656340 0.87500000000000 18.998 > 57 90 F 0.62500000000000 0.13499833656340 0.87500000000000 18.998 > 57 91 F 0.12500000000000 0.63499833656340 0.87500000000000 18.998 > 57 92 F 0.62500000000000 0.63499833656340 0.87500000000000 18.998 > 57 93 F 0.37500000000000 0.36500166343660 0.87500000000000 18.998 > 61 94 F 0.87500000000000 0.36500166343660 0.87500000000000 18.998 > 61 95 F 0.37500000000000 0.86500166343660 0.87500000000000 18.998 > 61 96 F 0.87500000000000 0.86500166343660 0.87500000000000 18.998 > 61 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2584508 0.0000000 0.0000000 0.0000000 2.2584508 0.0000000 0.0000000 0.0000000 2.3403127 -------------------------- Born effective charges -------------------------- 1 Na 1.1343787 0.0000000 0.0000000 0.0000000 1.1343787 0.0000000 0.0000000 0.0000000 1.0258143 2 Na 1.1343787 0.0000000 0.0000000 0.0000000 1.1343787 0.0000000 0.0000000 0.0000000 1.0258143 3 Ho 3.4779422 0.0000000 0.0000000 0.0000000 3.4779422 0.0000000 0.0000000 0.0000000 3.9311993 4 Ho 3.4779422 0.0000000 0.0000000 0.0000000 3.4779422 0.0000000 0.0000000 0.0000000 3.9311993 5 F -1.2375742 0.0000000 -0.4673407 0.0000000 -1.0685862 0.0000000 -0.4430967 0.0000000 -1.2392534 6 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 -0.4673407 0.0000000 -0.4430967 -1.2392534 7 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 0.4673407 0.0000000 0.4430967 -1.2392534 8 F -1.2375742 0.0000000 0.4673407 0.0000000 -1.0685862 0.0000000 0.4430967 0.0000000 -1.2392534 9 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 0.4673407 0.0000000 0.4430967 -1.2392534 10 F -1.0685862 0.0000000 0.0000000 0.0000000 -1.2375742 -0.4673407 0.0000000 -0.4430967 -1.2392534 11 F -1.2375742 0.0000000 -0.4673407 0.0000000 -1.0685862 0.0000000 -0.4430967 0.0000000 -1.2392534 12 F -1.2375742 0.0000000 0.4673407 0.0000000 -1.0685862 0.0000000 0.4430967 0.0000000 -1.2392534 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyz) -0.00000001 (yyz) -0.00000001 (yzy) 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 9 90 ] Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 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: 0.78, Number of G-points: 297, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.635 ( 0.000 0.000 0.000) 0.000 4.074 ( 0.000 0.000 -0.000) 0.000 4.074 ( 0.000 0.000 -0.000) 0.000 4.243 ( 0.000 -0.000 -0.000) 0.000 4.503 ( 0.000 0.000 -0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 4.926 ( 0.000 0.000 -0.000) 0.000 4.926 ( 0.000 0.000 -0.000) 0.000 5.422 ( 0.000 0.000 0.000) 0.000 5.607 ( 0.000 -0.000 -0.000) 0.000 5.982 ( -0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 -0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.030 ( 0.000 0.000 0.000) 0.000 6.195 ( 0.000 0.000 0.000) 0.000 6.430 ( -0.000 0.000 0.000) 0.000 6.765 ( 0.000 -0.000 0.000) 0.000 7.447 ( -0.000 0.000 -0.000) 0.000 7.447 ( 0.000 0.000 -0.000) 0.000 7.504 ( 0.000 -0.000 0.000) 0.000 7.504 ( 0.000 0.000 0.000) 0.000 9.309 ( 0.000 0.000 0.000) 0.000 9.309 ( 0.000 0.000 0.000) 0.000 9.977 ( 0.000 0.000 0.000) 0.000 10.494 ( -0.000 0.000 0.000) 0.000 10.494 ( -0.000 0.000 0.000) 0.000 10.543 ( 0.000 0.000 0.000) 0.000 11.011 ( -0.000 0.000 0.000) 0.000 11.441 ( 0.000 0.000 -0.000) 0.000 11.441 ( 0.000 -0.000 -0.000) 0.000 11.874 ( 0.000 0.000 0.000) 0.000 12.457 ( 0.000 0.000 -0.000) 0.000 14.179 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 16.740 16.740 0.000) 23.674 0.804 ( 18.849 18.849 0.000) 26.657 1.262 ( 28.575 28.575 0.000) 40.411 1.323 ( 23.897 23.897 0.000) 33.795 3.891 ( -7.439 -7.439 0.000) 10.521 4.134 ( 1.848 1.848 0.000) 2.614 4.288 ( -7.041 -7.041 0.000) 9.957 4.391 ( 6.804 6.804 0.000) 9.622 4.708 ( -1.155 -1.155 0.000) 1.634 5.069 ( 6.339 6.339 0.000) 8.965 5.135 ( 9.433 9.433 0.000) 13.341 5.695 ( 3.961 3.961 0.000) 5.602 5.817 ( 14.987 14.987 0.000) 21.194 5.879 ( -3.995 -3.995 0.000) 5.649 6.136 ( 5.693 5.693 0.000) 8.051 6.220 ( 8.184 8.184 0.000) 11.574 6.223 ( -3.147 -3.147 0.000) 4.451 6.395 ( 8.882 8.882 0.000) 12.561 6.433 ( 1.948 1.948 0.000) 2.755 6.638 ( -5.867 -5.867 0.000) 8.298 7.490 ( 2.310 2.310 0.000) 3.267 7.493 ( 2.460 2.460 0.000) 3.479 7.629 ( 5.952 5.952 0.000) 8.417 9.173 ( 4.585 4.585 0.000) 6.484 9.293 ( -0.678 -0.678 0.000) 0.960 9.893 ( -4.172 -4.172 0.000) 5.900 10.411 ( -6.105 -6.105 0.000) 8.634 10.434 ( -2.977 -2.977 0.000) 4.210 10.487 ( -0.214 -0.214 0.000) 0.302 10.989 ( -0.912 -0.912 0.000) 1.290 11.395 ( -2.151 -2.151 0.000) 3.042 11.429 ( -0.757 -0.757 0.000) 1.071 11.784 ( -4.278 -4.278 0.000) 6.050 12.359 ( -4.678 -4.678 0.000) 6.615 12.947 ( -0.524 -0.524 0.000) 0.741 14.106 ( -3.528 -3.528 0.000) 4.989 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 15.908 15.908 0.000) 22.498 1.522 ( 15.526 15.526 0.000) 21.957 2.263 ( 18.737 18.737 0.000) 26.498 2.305 ( 22.627 22.627 0.000) 31.999 3.573 ( -7.063 -7.063 0.000) 9.989 4.044 ( -4.418 -4.418 0.000) 6.247 4.089 ( -5.512 -5.512 0.000) 7.796 4.623 ( -2.914 -2.914 0.000) 4.121 4.759 ( 10.541 10.541 0.000) 14.907 5.452 ( 11.862 11.862 0.000) 16.775 5.678 ( 15.554 15.554 0.000) 21.996 5.761 ( -0.512 -0.512 0.000) 0.724 5.890 ( 4.890 4.890 0.000) 6.916 6.138 ( 1.117 1.117 0.000) 1.580 6.202 ( 4.713 4.713 0.000) 6.665 6.254 ( -3.079 -3.079 0.000) 4.355 6.307 ( -8.904 -8.904 0.000) 12.592 6.725 ( 19.306 19.306 0.000) 27.303 6.804 ( 8.421 8.421 0.000) 11.910 6.829 ( 11.612 11.612 0.000) 16.421 7.680 ( 7.677 7.677 0.000) 10.857 7.715 ( 9.846 9.846 0.000) 13.924 7.983 ( 10.896 10.896 0.000) 15.410 9.272 ( 0.083 0.083 0.000) 0.117 9.430 ( 7.456 7.456 0.000) 10.544 9.621 ( -9.110 -9.110 0.000) 12.884 10.069 ( -10.113 -10.113 0.000) 14.302 10.247 ( -6.028 -6.028 0.000) 8.525 10.493 ( 0.704 0.704 0.000) 0.996 10.953 ( -0.726 -0.726 0.000) 1.027 11.270 ( -3.818 -3.818 0.000) 5.399 11.358 ( -2.918 -2.918 0.000) 4.127 11.535 ( -7.556 -7.556 0.000) 10.685 12.069 ( -9.490 -9.490 0.000) 13.420 12.899 ( -1.675 -1.675 0.000) 2.368 13.896 ( -6.517 -6.517 0.000) 9.216 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 12.555 12.555 0.000) 17.755 2.051 ( 9.832 9.832 0.000) 13.905 2.755 ( 5.754 5.754 0.000) 8.137 3.132 ( 16.651 16.651 0.000) 23.549 3.361 ( -2.626 -2.626 0.000) 3.714 3.683 ( -12.726 -12.726 0.000) 17.997 3.926 ( -1.417 -1.417 0.000) 2.005 4.473 ( -4.362 -4.362 0.000) 6.168 5.234 ( 12.053 12.053 0.000) 17.045 5.816 ( -2.419 -2.419 0.000) 3.421 5.831 ( 2.711 2.711 0.000) 3.834 6.005 ( -2.457 -2.457 0.000) 3.474 6.083 ( 4.599 4.599 0.000) 6.504 6.114 ( 6.747 6.747 0.000) 9.542 6.134 ( 0.389 0.389 0.000) 0.550 6.411 ( 7.641 7.641 0.000) 10.805 6.628 ( 20.590 20.590 0.000) 29.118 6.945 ( -1.309 -1.309 0.000) 1.851 7.161 ( 4.284 4.284 0.000) 6.058 7.486 ( 16.517 16.517 0.000) 23.358 8.117 ( 11.573 11.573 0.000) 16.366 8.341 ( 18.013 18.013 0.000) 25.474 8.460 ( 10.877 10.877 0.000) 15.383 9.159 ( -12.185 -12.185 0.000) 17.232 9.355 ( 4.699 4.699 0.000) 6.646 9.607 ( -11.819 -11.819 0.000) 16.715 9.739 ( 6.605 6.605 0.000) 9.341 9.961 ( -7.128 -7.128 0.000) 10.080 10.562 ( 2.799 2.799 0.000) 3.959 10.917 ( -1.334 -1.334 0.000) 1.887 11.090 ( -4.773 -4.773 0.000) 6.750 11.181 ( -5.602 -5.602 0.000) 7.923 11.187 ( -8.857 -8.857 0.000) 12.525 11.582 ( -13.660 -13.660 0.000) 19.318 12.850 ( -0.009 -0.009 0.000) 0.012 13.582 ( -8.433 -8.433 0.000) 11.926 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 3.596 3.596 0.000) 5.085 2.331 ( 4.048 4.048 0.000) 5.725 2.899 ( 3.629 3.629 0.000) 5.132 3.179 ( -10.239 -10.239 0.000) 14.480 3.394 ( 4.008 4.008 0.000) 5.668 3.536 ( 0.761 0.761 0.000) 1.076 3.982 ( 5.672 5.672 0.000) 8.022 4.258 ( -6.157 -6.157 0.000) 8.707 5.670 ( -0.540 -0.540 0.000) 0.763 5.681 ( 8.491 8.491 0.000) 12.009 5.792 ( -5.404 -5.404 0.000) 7.642 5.881 ( -1.263 -1.263 0.000) 1.786 6.207 ( 1.431 1.431 0.000) 2.024 6.224 ( 0.869 0.869 0.000) 1.230 6.430 ( 8.401 8.401 0.000) 11.880 6.761 ( -6.923 -6.923 0.000) 9.791 6.880 ( 11.698 11.698 0.000) 16.544 7.193 ( -3.047 -3.047 0.000) 4.309 7.526 ( 21.720 21.720 0.000) 30.717 8.066 ( 11.614 11.614 0.000) 16.424 8.353 ( -17.220 -17.220 0.000) 24.353 8.382 ( -1.381 -1.381 0.000) 1.953 8.827 ( 7.596 7.596 0.000) 10.742 9.158 ( -9.177 -9.177 0.000) 12.979 9.316 ( 17.858 17.858 0.000) 25.255 9.621 ( 5.896 5.896 0.000) 8.338 9.748 ( -2.441 -2.441 0.000) 3.452 9.840 ( -4.355 -4.355 0.000) 6.159 10.731 ( 5.389 5.389 0.000) 7.622 10.838 ( -1.551 -1.551 0.000) 2.193 10.884 ( -4.169 -4.169 0.000) 5.896 10.899 ( -3.916 -3.916 0.000) 5.538 10.931 ( -5.384 -5.384 0.000) 7.614 11.044 ( -10.587 -10.587 0.000) 14.972 12.945 ( 4.851 4.851 0.000) 6.861 13.228 ( -8.282 -8.282 0.000) 11.713 ======================= Grid point 9 (6/90) ======================= q-point: ( 0.21 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 0.000 14.987 12.076) 19.247 1.209 ( 0.000 18.432 18.591) 26.179 1.903 ( 0.000 21.812 25.001) 33.179 2.070 ( 0.000 34.386 18.332) 38.968 3.788 ( -0.000 -7.410 -4.790) 8.824 3.903 ( -0.000 -2.543 -11.546) 11.823 4.211 ( -0.000 -5.797 -3.111) 6.579 4.299 ( 0.000 -1.818 2.635) 3.202 4.744 ( 0.000 1.033 0.686) 1.240 4.958 ( -0.000 11.044 -7.949) 13.607 5.569 ( -0.000 21.450 -6.697) 22.471 5.652 ( -0.000 0.948 -3.595) 3.718 5.953 ( 0.000 4.696 3.584) 5.907 5.988 ( -0.000 6.323 -3.917) 7.438 6.189 ( 0.000 17.332 4.423) 17.887 6.283 ( -0.000 1.228 -3.366) 3.583 6.283 ( 0.000 10.564 1.954) 10.744 6.488 ( -0.000 -9.686 -1.801) 9.852 6.633 ( 0.000 16.965 4.915) 17.663 6.822 ( 0.000 -7.268 25.152) 26.181 7.281 ( -0.000 0.540 -8.253) 8.271 7.470 ( 0.000 -3.456 3.910) 5.219 7.653 ( -0.000 12.743 -3.889) 13.324 9.325 ( 0.000 -3.733 6.895) 7.840 9.457 ( 0.000 12.713 1.964) 12.863 9.768 ( -0.000 -7.025 -2.484) 7.451 10.170 ( -0.000 -1.130 -13.850) 13.896 10.266 ( 0.000 -11.216 2.970) 11.603 10.630 ( 0.000 5.041 1.891) 5.384 10.898 ( -0.000 -1.851 -9.006) 9.195 11.200 ( -0.000 -10.232 0.773) 10.261 11.564 ( 0.000 5.382 -0.810) 5.443 11.641 ( 0.000 -13.976 5.573) 15.046 12.307 ( -0.000 -5.733 -0.194) 5.736 13.129 ( 0.000 -2.940 7.033) 7.622 14.041 ( -0.000 -5.538 -0.486) 5.560 ======================= Grid point 10 (7/90) ======================= q-point: ( 0.21 -0.01 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 18.358 11.645 6.165) 22.597 1.655 ( 5.800 17.388 10.143) 20.949 2.495 ( 15.831 16.289 16.863) 28.290 2.691 ( 2.995 20.283 10.875) 23.209 3.565 ( -4.299 -5.601 1.097) 7.145 3.865 ( 0.654 -7.930 -7.891) 11.207 4.082 ( -2.687 -0.597 -1.355) 3.068 4.415 ( 15.156 -1.964 2.339) 15.461 4.734 ( -4.920 3.045 2.313) 6.231 5.377 ( 15.567 8.832 -7.538) 19.420 5.702 ( -2.980 2.100 -8.317) 9.081 5.783 ( -0.833 5.586 -5.332) 7.768 6.012 ( -4.758 2.435 0.442) 5.363 6.051 ( 1.759 5.507 1.639) 6.008 6.213 ( -1.467 -8.732 1.793) 9.034 6.348 ( -2.380 4.110 5.467) 7.241 6.578 ( 5.341 3.375 -5.493) 8.372 6.672 ( -0.200 5.836 4.479) 7.359 6.747 ( 11.279 9.080 0.047) 14.480 7.010 ( 8.834 13.843 10.146) 19.303 7.552 ( 10.160 15.436 -5.021) 19.150 7.691 ( 17.698 5.562 1.745) 18.633 7.954 ( 1.946 14.073 -0.840) 14.232 9.210 ( -1.122 -6.030 2.499) 6.623 9.407 ( -3.098 -14.773 -5.726) 16.144 9.873 ( -3.459 18.506 2.859) 19.042 10.021 ( -2.948 -6.811 1.441) 7.560 10.056 ( -0.695 -8.119 -0.960) 8.205 10.697 ( -4.350 5.881 1.109) 7.398 10.824 ( 1.009 -6.060 -8.740) 10.683 11.016 ( 1.221 -8.349 2.031) 8.678 11.292 ( 0.844 -19.757 4.022) 20.180 11.628 ( -6.287 6.198 0.192) 8.831 12.108 ( -7.103 -6.611 -0.094) 9.704 13.052 ( -5.701 1.479 0.783) 5.941 13.869 ( -4.594 -6.201 -0.059) 7.718 ======================= Grid point 11 (8/90) ======================= q-point: ( 0.21 -0.01 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 16.216 7.158 2.230) 17.865 2.105 ( 6.208 13.057 1.460) 14.531 2.853 ( -1.286 5.061 7.437) 9.087 3.276 ( 17.973 11.988 10.530) 24.033 3.418 ( -0.884 -5.078 7.233) 8.882 3.602 ( -5.530 -6.323 -1.699) 8.570 4.028 ( -4.643 0.637 -0.946) 4.781 4.594 ( -5.242 -0.314 1.889) 5.581 4.883 ( 19.651 3.902 2.780) 20.227 5.576 ( 0.013 -5.058 -12.321) 13.319 5.713 ( 8.649 -5.845 -5.195) 11.660 5.906 ( 3.266 -1.431 -2.294) 4.240 6.013 ( 1.430 -1.058 -2.152) 2.792 6.085 ( 3.510 -1.989 5.190) 6.574 6.165 ( -0.930 -3.115 8.058) 8.689 6.446 ( 12.549 10.972 -0.456) 16.675 6.582 ( 5.460 -10.726 -2.423) 12.277 6.933 ( 0.604 17.329 -8.108) 19.142 7.253 ( 12.335 12.627 4.236) 18.153 7.510 ( 15.098 6.793 4.469) 17.149 8.091 ( 9.973 8.689 -2.558) 13.472 8.305 ( 8.422 12.798 -2.137) 15.469 8.324 ( 19.636 9.816 -1.081) 21.979 8.971 ( -3.128 -16.697 -2.881) 17.230 9.050 ( 0.545 -6.902 -3.769) 7.883 9.699 ( -9.492 -5.262 3.547) 11.418 9.876 ( -0.755 -7.218 5.699) 9.228 10.296 ( -7.415 22.521 2.103) 23.804 10.670 ( -3.495 -4.111 -1.715) 5.662 10.728 ( 3.392 -5.623 -5.695) 8.693 10.865 ( 0.604 -8.464 3.908) 9.342 10.956 ( 0.071 -7.284 0.690) 7.317 11.550 ( -13.133 5.283 -0.268) 14.158 11.753 ( -13.860 -5.789 0.765) 15.040 12.984 ( -5.587 4.284 -1.182) 7.139 13.609 ( -8.801 -5.192 0.279) 10.222 ======================= Grid point 12 (9/90) ======================= q-point: ( 0.21 -0.01 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 4.869 2.145 -2.107) 5.723 2.428 ( 5.074 5.507 -0.133) 7.489 2.887 ( 0.083 2.073 3.709) 4.249 3.091 ( -5.828 -9.906 0.883) 11.527 3.566 ( 2.531 6.404 8.195) 10.705 3.768 ( -3.920 1.385 11.419) 12.152 4.017 ( 6.554 7.900 -0.383) 10.272 4.392 ( -10.566 -2.358 4.111) 11.580 5.364 ( 18.563 -1.460 -4.394) 19.132 5.531 ( 6.409 -1.676 -8.055) 10.429 5.677 ( 2.663 -11.152 -2.486) 11.732 5.931 ( 5.448 -6.151 1.304) 8.320 5.956 ( 5.194 -6.386 3.734) 9.039 6.010 ( 3.414 -4.910 -8.109) 10.076 6.239 ( 3.079 0.427 5.880) 6.651 6.366 ( 9.080 -18.124 7.132) 21.490 7.078 ( 3.902 15.176 -10.933) 19.107 7.310 ( 15.112 9.787 -6.779) 19.238 7.679 ( 0.618 10.327 8.147) 13.168 7.897 ( 17.509 -2.203 -0.473) 17.654 8.049 ( -4.841 -16.169 -2.185) 17.019 8.279 ( 1.094 -12.611 -0.293) 12.662 8.792 ( 7.380 -9.885 -14.796) 19.264 9.002 ( 10.873 15.852 -0.466) 19.228 9.236 ( 15.668 7.380 0.081) 17.319 9.426 ( -7.772 -2.242 4.927) 9.471 9.715 ( -0.795 -8.842 10.290) 13.591 10.088 ( -8.326 -15.398 6.306) 18.606 10.612 ( -0.655 2.301 -6.082) 6.535 10.830 ( -0.126 -0.798 -0.539) 0.971 10.864 ( 0.879 10.463 0.022) 10.500 10.967 ( -2.224 10.577 0.794) 10.838 11.274 ( -17.020 1.173 -1.981) 17.175 11.401 ( -15.991 3.068 2.789) 16.520 13.028 ( -1.288 6.417 -3.499) 7.421 13.326 ( -10.700 -0.924 1.974) 10.920 ======================= Grid point 17 (10/90) ======================= q-point: ( 0.21 -0.01 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -13.677 13.677 16.863) 25.661 0.924 ( -16.287 16.287 11.728) 25.847 1.574 ( -20.736 20.736 31.397) 42.962 1.674 ( -19.775 19.775 30.879) 41.660 3.806 ( 5.865 -5.865 -8.930) 12.187 4.019 ( -1.871 1.871 -11.358) 11.662 4.273 ( 6.314 -6.314 -1.734) 9.096 4.323 ( -7.428 7.428 -6.716) 12.468 4.726 ( 1.577 -1.577 0.956) 2.426 5.054 ( -8.240 8.240 -7.774) 14.008 5.086 ( -6.998 6.998 0.365) 9.903 5.721 ( -3.331 3.331 0.557) 4.743 5.781 ( -1.942 1.942 -6.456) 7.016 5.890 ( -8.225 8.225 6.046) 13.110 6.008 ( -4.667 4.667 -4.125) 7.784 6.187 ( -3.261 3.261 4.041) 6.132 6.341 ( -8.126 8.126 1.825) 11.635 6.426 ( -9.068 9.068 3.384) 13.263 6.600 ( 4.526 -4.526 -3.961) 7.528 6.878 ( 11.749 -11.749 30.498) 34.730 7.377 ( -2.594 2.594 -9.706) 10.376 7.412 ( -2.473 2.473 -6.781) 7.630 7.689 ( -5.790 5.790 4.863) 9.523 9.248 ( -3.178 3.178 6.810) 8.159 9.375 ( 1.216 -1.216 7.764) 7.953 9.851 ( 3.817 -3.817 -4.336) 6.924 10.134 ( -3.566 3.566 -20.480) 21.092 10.455 ( 3.026 -3.026 2.209) 4.816 10.508 ( 0.280 -0.280 2.323) 2.357 10.910 ( 0.732 -0.732 -8.465) 8.528 11.392 ( 2.150 -2.150 -0.337) 3.059 11.422 ( 0.568 -0.568 -0.413) 0.904 11.821 ( 4.239 -4.239 3.729) 7.060 12.360 ( 4.746 -4.746 -0.048) 6.712 13.164 ( 8.808 -8.808 15.628) 19.985 14.095 ( 3.543 -3.543 -1.115) 5.133 ======================= Grid point 18 (11/90) ======================= q-point: ( 0.42 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 0.000 5.616 5.522) 7.876 2.029 ( 0.000 7.498 4.202) 8.595 2.689 ( 0.000 3.425 3.945) 5.224 3.169 ( 0.000 5.188 7.277) 8.937 3.622 ( 0.000 -1.839 13.537) 13.661 3.624 ( -0.000 -2.873 -3.121) 4.242 3.967 ( -0.000 1.039 -18.469) 18.498 4.390 ( 0.000 0.696 11.853) 11.874 5.014 ( 0.000 8.136 6.578) 10.463 5.187 ( -0.000 2.314 -6.535) 6.932 5.621 ( -0.000 -7.433 -7.576) 10.613 5.743 ( -0.000 7.939 -6.010) 9.958 6.033 ( -0.000 2.536 -3.325) 4.181 6.095 ( 0.000 2.868 0.732) 2.960 6.106 ( -0.000 -6.911 1.077) 6.994 6.245 ( -0.000 -10.627 -3.383) 11.153 6.661 ( 0.000 4.439 6.277) 7.688 6.723 ( 0.000 7.497 -0.571) 7.518 6.979 ( 0.000 3.940 1.010) 4.068 7.031 ( 0.000 -4.419 3.532) 5.657 7.728 ( 0.000 11.192 -1.589) 11.304 7.891 ( 0.000 16.739 5.371) 17.580 8.248 ( 0.000 12.279 1.344) 12.353 9.012 ( -0.000 -13.349 -4.244) 14.008 9.013 ( -0.000 -11.307 -2.659) 11.616 9.928 ( -0.000 -1.429 -3.661) 3.930 10.009 ( 0.000 -3.501 9.452) 10.080 10.408 ( 0.000 22.428 -1.382) 22.470 10.488 ( -0.000 -5.227 -7.896) 9.469 10.828 ( 0.000 -6.306 3.719) 7.321 10.925 ( -0.000 -2.225 -0.146) 2.230 10.964 ( -0.000 -12.949 2.353) 13.161 11.829 ( 0.000 5.393 0.297) 5.401 12.051 ( -0.000 -5.338 -0.054) 5.338 13.109 ( -0.000 -0.010 -0.963) 0.963 13.835 ( -0.000 -2.524 0.353) 2.549 ======================= Grid point 19 (12/90) ======================= q-point: (-0.58 -0.02 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( 14.026 -0.283 -0.836) 14.054 2.147 ( 2.177 1.459 -5.866) 6.425 3.011 ( 21.985 2.070 -0.515) 22.088 3.164 ( -2.816 -1.833 1.392) 3.637 3.440 ( -6.852 -2.904 8.307) 11.153 3.708 ( 6.067 2.098 12.284) 13.860 3.958 ( -1.637 -1.181 -16.730) 16.851 4.518 ( 9.540 -0.718 9.943) 13.799 5.085 ( -0.520 -1.509 -2.802) 3.225 5.261 ( 3.245 -1.647 1.534) 3.950 5.347 ( -5.446 -5.358 -3.954) 8.602 5.777 ( 6.150 -14.386 1.419) 15.710 5.875 ( -4.124 -4.219 3.202) 6.713 6.066 ( -1.095 -0.487 2.954) 3.187 6.165 ( 4.842 -1.652 1.546) 5.345 6.278 ( 2.003 0.519 5.843) 6.198 6.523 ( 3.503 0.526 1.967) 4.051 6.948 ( 13.487 -3.353 -0.565) 13.909 7.066 ( 2.705 6.964 -9.827) 12.344 7.371 ( 11.281 8.204 -7.010) 15.611 7.847 ( 10.049 -9.558 -2.812) 14.151 8.096 ( 5.560 -5.487 -6.987) 10.480 8.257 ( 0.843 -14.395 -0.718) 14.437 8.894 ( -3.518 12.346 1.720) 12.952 9.004 ( 0.704 8.798 0.517) 8.841 9.831 ( -6.142 -1.265 -0.211) 6.274 9.995 ( 0.992 -0.277 12.620) 12.662 10.352 ( -0.954 -22.590 3.712) 22.913 10.486 ( 1.614 3.208 -5.962) 6.961 10.855 ( -3.680 4.707 -3.417) 6.883 10.908 ( -0.624 3.648 1.064) 3.851 10.992 ( 0.123 17.197 -0.506) 17.205 11.771 ( -6.703 -4.486 -0.925) 8.118 11.961 ( -7.012 4.155 1.643) 8.314 13.099 ( -3.568 3.008 -3.922) 6.096 13.756 ( -6.033 1.135 1.898) 6.425 ======================= Grid point 20 (13/90) ======================= q-point: (-0.58 -0.02 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 13.376 -3.347 -7.296) 15.600 2.180 ( 5.789 -6.121 -10.207) 13.235 2.922 ( -4.954 -5.902 -0.963) 7.766 3.351 ( -5.008 4.748 13.360) 15.037 3.556 ( 19.820 0.494 -4.849) 20.410 3.799 ( 2.358 -7.763 -8.732) 11.919 4.028 ( 9.217 6.896 4.748) 12.452 4.513 ( -4.857 -7.999 6.093) 11.167 4.960 ( 6.380 -13.110 -7.716) 16.496 5.186 ( 1.612 -1.244 8.064) 8.317 5.415 ( 16.201 -6.182 6.012) 18.353 5.632 ( 6.667 -10.777 6.395) 14.195 5.762 ( -0.419 -2.177 3.404) 4.063 5.859 ( -3.596 -11.488 9.699) 15.458 6.195 ( 1.505 -0.417 0.184) 1.572 6.305 ( 1.844 0.660 2.718) 3.351 6.909 ( 15.085 7.357 -6.332) 17.938 7.110 ( 8.033 -4.293 -7.973) 12.105 7.273 ( 6.625 0.130 -14.482) 15.926 7.509 ( 8.291 -12.294 -2.473) 15.034 7.715 ( 7.189 -20.226 -0.234) 21.467 7.934 ( 8.477 -18.024 -11.674) 23.087 8.206 ( 10.405 -0.153 1.332) 10.491 9.169 ( 1.119 10.002 1.390) 10.160 9.298 ( 1.488 16.404 -0.963) 16.500 9.658 ( -7.960 0.269 3.336) 8.635 9.751 ( -8.403 -15.662 4.438) 18.319 10.115 ( 2.578 -1.377 16.021) 16.285 10.603 ( 0.333 3.918 -4.194) 5.749 10.757 ( -2.465 -2.646 -5.380) 6.482 11.062 ( 1.936 9.622 0.930) 9.859 11.333 ( -6.804 8.247 0.473) 10.702 11.545 ( -7.104 6.733 -3.234) 10.308 11.853 ( -13.761 6.270 1.389) 15.186 13.098 ( -4.909 5.236 -7.045) 10.057 13.658 ( -8.743 5.323 3.693) 10.882 ======================= Grid point 24 (14/90) ======================= q-point: ( 0.42 -0.02 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( -8.885 15.387 8.666) 19.768 1.870 ( -10.934 3.842 12.005) 16.686 2.836 ( -7.879 18.945 16.421) 26.281 2.923 ( -13.430 -0.552 10.898) 17.304 3.611 ( -2.833 -1.145 4.803) 5.693 3.677 ( 4.294 -1.283 -11.479) 12.323 4.015 ( 4.230 2.602 -5.847) 7.672 4.488 ( -1.723 9.141 4.520) 10.342 4.802 ( -7.072 -3.716 4.713) 9.276 5.201 ( -11.322 14.566 -9.778) 20.880 5.498 ( -2.176 -5.838 -12.339) 13.823 5.672 ( -6.219 2.059 -7.186) 9.723 5.935 ( -0.019 -5.854 -5.673) 8.152 6.119 ( 0.322 1.621 3.097) 3.510 6.161 ( -6.455 -1.831 -9.174) 11.367 6.312 ( -4.896 -0.780 -2.749) 5.669 6.565 ( 3.558 9.489 2.643) 10.473 6.749 ( -10.793 15.518 1.274) 18.945 6.950 ( 7.719 -5.937 18.887) 21.249 7.214 ( -9.862 7.102 11.318) 16.606 7.473 ( -18.386 9.726 -1.693) 20.868 7.729 ( -11.131 10.778 2.589) 15.709 7.955 ( -11.155 5.102 1.258) 12.330 9.260 ( 11.203 -1.768 2.101) 11.535 9.291 ( 14.055 -1.667 -5.877) 15.325 9.889 ( -0.288 -5.751 -4.294) 7.183 9.925 ( -16.691 -3.412 -2.470) 17.214 10.163 ( 6.917 2.825 4.357) 8.650 10.631 ( 4.452 1.082 -9.737) 10.761 10.745 ( -4.296 -3.795 3.692) 6.819 11.035 ( 8.157 1.364 0.064) 8.270 11.374 ( 19.284 -0.775 3.909) 19.691 11.640 ( -5.300 -5.661 1.207) 7.848 12.099 ( 6.146 -7.321 -0.949) 9.606 13.092 ( 3.100 -4.538 3.782) 6.671 13.858 ( 5.130 -5.303 -1.369) 7.505 ======================= Grid point 25 (15/90) ======================= q-point: ( 0.42 -0.02 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( -10.516 10.516 12.386) 19.354 1.749 ( -12.942 12.942 10.510) 21.106 2.677 ( -7.120 7.120 15.566) 18.539 3.046 ( -19.054 19.054 26.039) 37.472 3.545 ( -0.933 0.933 -0.062) 1.321 3.714 ( 4.335 -4.335 -13.626) 14.942 4.133 ( -0.143 0.143 -1.285) 1.301 4.580 ( -7.940 7.940 -9.606) 14.777 4.657 ( -0.799 0.799 3.177) 3.372 5.297 ( -3.999 3.999 -7.187) 9.145 5.338 ( -15.531 15.531 -11.784) 24.926 5.726 ( -3.663 3.663 -8.338) 9.816 5.816 ( -4.621 4.621 -7.931) 10.277 5.919 ( 3.799 -3.799 -8.278) 9.868 6.143 ( -0.541 0.541 4.681) 4.743 6.331 ( 0.581 -0.581 0.026) 0.822 6.738 ( -9.378 9.378 8.796) 15.915 6.816 ( -11.525 11.525 1.569) 16.375 6.998 ( 6.387 -6.387 22.896) 24.613 7.100 ( -14.690 14.690 9.032) 22.653 7.485 ( -11.831 11.831 -3.384) 17.070 7.498 ( -8.536 8.536 -6.137) 13.542 8.104 ( -9.587 9.587 2.731) 13.831 9.354 ( 6.271 -6.271 1.284) 8.961 9.483 ( -2.862 2.862 1.207) 4.224 9.593 ( 3.859 -3.859 -0.924) 5.535 9.828 ( 3.967 -3.967 -9.171) 10.751 10.333 ( 3.498 -3.498 -0.491) 4.971 10.584 ( -0.612 0.612 5.642) 5.708 10.699 ( 0.541 -0.541 -8.881) 8.914 11.257 ( 3.821 -3.821 -0.718) 5.451 11.364 ( 2.404 -2.404 -0.282) 3.411 11.665 ( 7.633 -7.633 5.404) 12.072 12.049 ( 9.859 -9.859 -1.131) 13.989 13.071 ( 5.822 -5.822 7.630) 11.225 13.850 ( 6.581 -6.581 -2.529) 9.644 ======================= Grid point 27 (16/90) ======================= q-point: (-0.37 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -0.000 -10.032 -10.134) 14.260 1.832 ( -0.000 -11.378 -13.204) 17.431 2.592 ( -0.000 -6.581 -13.059) 14.624 2.955 ( -0.000 -16.157 -15.312) 22.260 3.641 ( -0.000 0.195 -1.357) 1.371 3.663 ( 0.000 0.628 8.830) 8.853 3.994 ( 0.000 4.451 9.996) 10.942 4.380 ( -0.000 -0.489 -8.170) 8.184 4.858 ( -0.000 -6.112 -5.395) 8.152 5.029 ( 0.000 -13.423 10.260) 16.895 5.570 ( 0.000 -5.425 9.743) 11.152 5.665 ( 0.000 -5.568 11.336) 12.629 6.015 ( 0.000 0.428 6.614) 6.628 6.078 ( -0.000 0.156 -3.892) 3.895 6.193 ( 0.000 -2.403 8.400) 8.737 6.373 ( 0.000 -0.705 2.032) 2.151 6.417 ( -0.000 -6.826 -1.039) 6.905 6.557 ( -0.000 -6.717 -1.131) 6.811 7.077 ( -0.000 -4.956 -9.207) 10.457 7.087 ( -0.000 8.317 -20.473) 22.098 7.370 ( -0.000 -18.441 0.766) 18.457 7.574 ( -0.000 -9.195 -6.886) 11.488 7.927 ( -0.000 -16.412 -0.192) 16.414 9.278 ( -0.000 11.923 -2.457) 12.173 9.313 ( 0.000 13.310 6.947) 15.014 9.949 ( 0.000 -2.318 3.575) 4.261 9.962 ( 0.000 -16.344 3.293) 16.672 10.130 ( -0.000 8.088 -4.294) 9.157 10.619 ( 0.000 5.527 9.908) 11.346 10.788 ( -0.000 -4.498 -3.518) 5.710 11.020 ( 0.000 7.277 0.133) 7.278 11.380 ( -0.000 20.097 -4.911) 20.688 11.699 ( -0.000 -6.242 -0.805) 6.294 12.174 ( 0.000 6.095 0.872) 6.157 13.144 ( -0.000 3.630 -3.151) 4.807 13.915 ( 0.000 4.850 1.018) 4.956 ======================= Grid point 28 (17/90) ======================= q-point: (-0.37 -0.03 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.372 ( 17.280 -8.906 -13.002) 23.388 1.600 ( 4.327 -15.656 -15.720) 22.604 2.569 ( 3.959 -16.813 -25.936) 31.161 2.623 ( 18.330 -15.205 -24.166) 33.929 3.566 ( -2.840 -0.947 6.477) 7.136 3.745 ( 2.078 1.968 14.680) 14.956 4.113 ( 0.179 4.749 3.523) 5.916 4.385 ( 7.292 -10.045 5.003) 13.383 4.712 ( -2.872 -0.752 -0.114) 2.971 4.966 ( 15.562 -7.597 9.786) 19.891 5.336 ( -4.167 -14.866 9.474) 18.115 5.595 ( 5.600 -0.282 9.060) 10.655 5.821 ( -2.191 -10.856 8.403) 13.902 6.035 ( -4.530 1.023 0.784) 4.710 6.137 ( -1.205 -0.630 -2.494) 2.840 6.328 ( 1.468 0.482 0.575) 1.649 6.528 ( 8.825 -4.721 -6.248) 11.798 6.541 ( 12.508 -10.223 -1.752) 16.249 6.861 ( 7.803 -17.267 -10.125) 21.484 7.141 ( -5.915 5.341 -17.345) 19.089 7.232 ( 8.197 -2.917 2.727) 9.118 7.493 ( -2.652 -10.873 1.664) 11.315 7.851 ( 13.480 -1.386 -5.881) 14.772 9.436 ( -1.638 2.815 -5.848) 6.694 9.454 ( -1.702 1.552 1.037) 2.526 9.680 ( -2.565 -0.831 3.017) 4.046 9.903 ( -2.633 -0.885 9.501) 9.899 10.340 ( 1.455 8.853 0.284) 8.976 10.632 ( -3.593 -3.775 -1.729) 5.491 10.702 ( 0.138 0.358 7.280) 7.290 11.230 ( 2.326 9.569 0.431) 9.858 11.488 ( -5.467 -4.729 0.884) 7.283 11.750 ( -1.656 11.940 -6.185) 13.549 12.230 ( -6.517 6.558 0.909) 9.290 13.204 ( -6.085 7.985 -8.523) 13.169 13.969 ( -4.554 5.285 2.165) 7.305 ======================= Grid point 31 (18/90) ======================= q-point: (-0.37 -0.03 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 5.187 14.194 -4.240) 15.696 2.057 ( 7.002 2.843 -3.745) 8.434 2.949 ( 3.850 21.799 -6.589) 23.096 3.119 ( 5.777 -3.727 -5.742) 8.957 3.555 ( -6.670 -4.647 1.586) 8.283 3.666 ( 1.783 1.875 -9.650) 9.991 3.969 ( -0.346 0.571 12.995) 13.013 4.514 ( 0.953 10.171 -9.293) 13.811 4.974 ( 8.812 -2.782 -7.174) 11.698 5.303 ( -0.411 9.476 6.454) 11.473 5.467 ( -5.244 -8.238 10.702) 14.487 5.841 ( 7.931 3.870 4.295) 9.815 5.931 ( -0.692 -4.725 3.557) 5.954 6.088 ( -3.717 0.287 -0.772) 3.807 6.185 ( 3.474 6.086 0.315) 7.015 6.344 ( -11.072 7.084 1.132) 13.193 6.559 ( 3.493 -4.621 -2.871) 6.465 6.844 ( 1.608 -2.029 -4.448) 5.147 6.984 ( 9.883 15.260 1.062) 18.212 7.273 ( -0.946 14.927 -3.915) 15.461 7.831 ( 11.972 9.349 1.227) 15.239 7.999 ( 13.009 10.422 -3.379) 17.008 8.241 ( 13.201 -0.372 -0.921) 13.239 8.954 ( -15.686 -3.481 4.336) 16.642 9.027 ( -9.553 -0.285 1.868) 9.738 9.860 ( -1.567 -6.315 3.186) 7.245 10.027 ( -3.206 1.392 -8.837) 9.503 10.391 ( 21.563 -1.835 1.246) 21.676 10.518 ( -3.364 2.647 7.929) 9.011 10.783 ( -6.639 -4.011 -3.667) 8.580 10.915 ( -3.893 -0.733 -0.412) 3.983 10.970 ( -12.243 0.445 -1.747) 12.375 11.759 ( 5.064 -6.777 -0.335) 8.466 11.978 ( -5.118 -7.067 0.102) 8.727 13.065 ( 0.266 -3.881 0.481) 3.919 13.773 ( -2.704 -5.840 -0.112) 6.436 ======================= Grid point 32 (19/90) ======================= q-point: ( 0.63 -0.03 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.075 ( -0.496 14.179 1.719) 14.291 2.223 ( 1.355 5.449 4.921) 7.467 3.047 ( -3.011 -5.893 -1.506) 6.787 3.289 ( -1.213 -7.123 -6.642) 9.815 3.526 ( 2.093 19.073 -1.297) 19.231 3.852 ( 6.922 9.951 -9.564) 15.440 3.920 ( -2.629 -1.934 8.487) 9.093 4.634 ( -3.140 -2.734 -4.225) 5.931 5.097 ( 1.660 3.884 -6.085) 7.407 5.249 ( -6.026 4.937 7.282) 10.664 5.464 ( -2.270 8.419 3.422) 9.367 5.830 ( -4.226 1.578 0.371) 4.526 5.886 ( -5.146 2.784 -0.605) 5.882 6.068 ( -11.473 0.631 -7.448) 13.693 6.275 ( -3.984 5.427 -4.541) 8.121 6.321 ( -5.165 4.115 -6.587) 9.328 6.692 ( 12.578 11.269 6.999) 18.281 6.995 ( 8.873 0.428 11.975) 14.911 7.407 ( -5.780 20.381 1.883) 21.268 7.636 ( 0.713 13.114 1.375) 13.205 8.087 ( -13.544 6.669 4.085) 15.639 8.161 ( 0.036 5.063 -3.405) 6.102 8.387 ( -19.838 10.248 6.066) 23.138 8.853 ( 20.288 1.717 -1.190) 20.395 9.031 ( 6.286 3.033 0.256) 6.984 9.660 ( -0.607 -9.892 -0.103) 9.911 9.993 ( -4.258 -1.990 -10.931) 11.899 10.314 ( -19.166 -2.862 -4.575) 19.911 10.518 ( 3.009 1.096 4.203) 5.284 10.771 ( 6.178 -3.491 4.706) 8.514 10.898 ( 5.509 -0.160 -1.412) 5.689 10.993 ( 13.579 -0.136 0.340) 13.584 11.565 ( -2.803 -13.054 1.009) 13.389 11.749 ( 3.361 -13.266 -1.403) 13.757 13.014 ( 2.972 -3.997 3.636) 6.167 13.586 ( 1.364 -10.023 -1.859) 10.284 ======================= Grid point 33 (20/90) ======================= q-point: ( 0.63 -0.03 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -5.082 5.082 5.054) 8.786 2.341 ( -6.776 6.776 7.315) 12.055 2.868 ( -0.559 0.559 1.448) 1.650 3.238 ( 5.835 -5.835 -11.693) 14.311 3.728 ( -0.553 0.553 4.960) 5.022 3.847 ( -1.915 1.915 -4.424) 5.187 4.267 ( -3.910 3.910 8.856) 10.440 4.359 ( 2.514 -2.514 -11.827) 12.350 5.161 ( -11.382 11.382 6.329) 17.296 5.256 ( -5.197 5.197 -1.290) 7.461 5.636 ( -0.707 0.707 -9.233) 9.287 5.805 ( -6.840 6.840 -4.785) 10.792 5.816 ( -4.800 4.800 -0.746) 6.829 5.875 ( -10.158 10.158 -3.450) 14.774 6.259 ( -6.014 6.014 -4.708) 9.721 6.341 ( -1.491 1.491 -4.339) 4.824 7.027 ( 6.225 -6.225 15.758) 18.050 7.267 ( -8.432 8.432 10.154) 15.662 7.388 ( -7.536 7.536 8.073) 13.370 7.776 ( -11.180 11.180 3.107) 16.114 7.899 ( -14.088 14.088 -4.212) 20.363 8.220 ( -15.712 15.712 5.720) 22.945 8.294 ( 1.083 -1.083 -5.249) 5.468 9.193 ( -0.469 0.469 5.687) 5.726 9.351 ( 8.651 -8.651 -0.061) 12.235 9.492 ( -0.628 0.628 -1.380) 1.641 9.644 ( -2.731 2.731 -8.065) 8.942 10.152 ( -1.319 1.319 -13.040) 13.173 10.581 ( 2.223 -2.223 2.108) 3.785 10.747 ( -1.068 1.068 5.896) 6.087 11.064 ( 4.659 -4.659 -0.578) 6.614 11.162 ( 7.210 -7.210 -0.986) 10.245 11.377 ( 10.323 -10.323 2.973) 14.899 11.566 ( 10.944 -10.944 -1.394) 15.540 13.012 ( 3.207 -3.207 6.253) 7.725 13.479 ( 7.943 -7.943 -3.698) 11.826 ======================= Grid point 36 (21/90) ======================= q-point: (-0.16 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 -11.976 -18.250) 21.828 0.821 ( -0.000 -20.566 -19.600) 28.410 1.369 ( -0.000 -28.917 -37.822) 47.610 1.437 ( -0.000 -21.239 -34.344) 40.381 3.914 ( 0.000 4.288 9.666) 10.574 3.940 ( 0.000 1.291 12.567) 12.633 4.236 ( 0.000 -6.644 6.552) 9.331 4.364 ( 0.000 8.218 2.436) 8.572 4.748 ( -0.000 1.262 -0.985) 1.601 4.854 ( 0.000 0.756 3.900) 3.973 5.125 ( 0.000 -19.156 4.795) 19.747 5.654 ( 0.000 0.422 0.166) 0.454 5.728 ( -0.000 -12.371 -10.628) 16.309 5.870 ( 0.000 -4.880 9.761) 10.913 5.921 ( 0.000 -9.632 1.907) 9.819 6.175 ( -0.000 -1.251 -6.162) 6.288 6.236 ( -0.000 -3.786 -2.180) 4.369 6.330 ( -0.000 -10.428 -3.208) 10.911 6.649 ( 0.000 5.519 5.168) 7.561 7.082 ( -0.000 19.556 -29.355) 35.273 7.309 ( 0.000 1.728 9.670) 9.823 7.448 ( 0.000 -6.197 3.804) 7.271 7.540 ( -0.000 2.712 -4.962) 5.655 9.252 ( -0.000 -5.042 -7.642) 9.155 9.382 ( -0.000 1.867 -8.425) 8.630 9.889 ( 0.000 3.847 4.797) 6.150 10.049 ( 0.000 -16.899 24.484) 29.749 10.451 ( -0.000 6.297 -2.325) 6.712 10.547 ( -0.000 -2.855 -2.266) 3.645 10.919 ( 0.000 0.454 9.108) 9.120 11.374 ( 0.000 6.063 0.136) 6.065 11.469 ( -0.000 -3.216 0.524) 3.258 11.854 ( -0.000 6.214 -4.302) 7.558 12.412 ( 0.000 4.078 0.086) 4.079 13.308 ( -0.000 16.952 -17.731) 24.531 14.134 ( 0.000 3.282 0.989) 3.427 ======================= Grid point 38 (22/90) ======================= q-point: (-0.16 -0.04 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 12.642 19.718 -8.583) 24.945 1.300 ( 16.953 9.028 -15.445) 24.647 2.098 ( 22.801 14.713 -22.711) 35.385 2.161 ( 28.334 11.170 -19.390) 36.105 3.683 ( -5.895 -6.357 4.671) 9.847 3.990 ( -4.186 2.346 10.540) 11.581 4.149 ( -5.195 -2.139 0.678) 5.658 4.444 ( 1.568 11.518 1.232) 11.690 4.702 ( -0.086 -3.284 -0.466) 3.317 5.138 ( 10.101 15.299 7.147) 19.677 5.483 ( 19.607 -5.359 5.872) 21.157 5.715 ( -0.214 5.279 3.268) 6.213 5.900 ( 5.922 -4.795 0.259) 7.625 5.995 ( 1.739 3.521 -2.359) 4.581 6.168 ( 9.202 -3.755 5.075) 11.160 6.337 ( 8.438 8.091 0.559) 11.704 6.464 ( -3.099 0.923 -0.514) 3.274 6.524 ( 8.678 13.610 -1.910) 16.254 6.690 ( -0.951 -3.744 -17.249) 17.677 6.723 ( 11.161 3.034 -11.555) 16.349 7.370 ( 1.576 8.470 8.052) 11.792 7.586 ( 9.179 2.221 5.883) 11.127 7.753 ( 3.154 13.698 -4.385) 14.724 9.308 ( -3.068 -0.572 -6.316) 7.045 9.439 ( 11.434 -1.568 -2.029) 11.718 9.731 ( -6.993 -3.643 2.139) 8.170 10.126 ( -3.539 -4.356 11.768) 13.037 10.289 ( -10.939 1.747 -2.953) 11.464 10.578 ( 5.130 -4.518 -1.942) 7.106 10.890 ( -1.456 -0.606 8.270) 8.419 11.229 ( -10.436 2.643 -0.455) 10.775 11.502 ( 5.103 -5.865 0.588) 7.797 11.644 ( -12.878 -0.476 -4.548) 13.666 12.241 ( -6.291 -6.381 0.300) 8.965 13.053 ( -2.101 -5.893 -6.970) 9.366 13.997 ( -5.773 -4.052 0.860) 7.105 ======================= Grid point 39 (23/90) ======================= q-point: (-0.16 -0.04 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 13.560 13.747 -4.927) 19.928 1.841 ( 11.236 13.020 -6.620) 18.428 2.687 ( 11.713 3.993 -7.626) 14.536 2.959 ( 17.948 19.573 -18.485) 32.357 3.485 ( -2.936 -3.074 -4.224) 5.992 3.790 ( -8.651 -6.956 8.534) 14.002 4.047 ( -3.285 -2.229 -3.017) 4.986 4.599 ( -0.449 -6.208 -1.361) 6.371 4.821 ( 2.400 21.086 1.523) 21.277 5.596 ( 4.791 0.910 11.501) 12.492 5.792 ( -0.513 2.645 2.107) 3.420 5.832 ( 11.375 15.285 9.374) 21.234 5.967 ( 0.595 2.937 5.822) 6.548 6.089 ( 2.847 2.916 -4.246) 5.885 6.204 ( -2.237 -0.014 -3.868) 4.468 6.288 ( 3.599 -2.766 -6.030) 7.547 6.535 ( 10.205 -2.855 -3.690) 11.220 6.811 ( -0.964 8.724 2.710) 9.186 7.024 ( 9.439 11.761 -1.234) 15.131 7.247 ( 16.432 13.774 -8.123) 22.929 7.822 ( 14.704 14.461 4.551) 21.119 7.949 ( 16.867 8.199 5.580) 19.567 8.195 ( 5.785 19.577 -3.363) 20.689 9.198 ( -7.240 -0.925 0.706) 7.333 9.337 ( -15.306 -1.526 2.205) 15.539 9.744 ( 11.052 -9.854 0.816) 14.830 9.881 ( 1.852 -7.161 0.829) 7.443 10.091 ( -9.973 0.944 -6.215) 11.789 10.594 ( 5.769 -4.345 -1.453) 7.367 10.846 ( -3.234 0.949 7.935) 8.621 11.057 ( -11.215 2.619 -1.344) 11.595 11.293 ( -17.038 -1.442 -2.308) 17.254 11.442 ( 4.356 -11.309 -1.111) 12.170 11.888 ( -7.298 -13.923 0.334) 15.723 12.927 ( 1.044 -5.298 -1.852) 5.709 13.740 ( -7.089 -7.601 0.867) 10.430 ======================= Grid point 40 (24/90) ======================= q-point: (-0.16 -0.04 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 5.574 7.347 -2.166) 9.473 2.262 ( 9.496 8.188 -2.523) 12.790 2.835 ( 2.779 0.277 -1.359) 3.106 3.337 ( -12.288 -6.864 1.096) 14.117 3.472 ( 2.293 -0.726 -7.322) 7.707 3.630 ( 11.060 9.311 -17.124) 22.411 3.943 ( -0.041 -2.320 -0.028) 2.320 4.428 ( -1.782 -8.207 -2.668) 8.812 5.340 ( 4.055 19.092 3.581) 19.844 5.562 ( -2.404 -0.676 11.390) 11.661 5.850 ( -3.690 5.932 0.999) 7.057 5.996 ( -2.656 -0.513 -2.268) 3.530 6.053 ( -3.659 4.669 1.221) 6.057 6.130 ( -5.239 3.320 6.065) 8.675 6.211 ( 2.100 4.606 -5.827) 7.719 6.608 ( 10.339 -1.126 8.703) 13.561 6.825 ( -3.578 17.811 -4.592) 18.738 7.049 ( 15.443 13.534 3.972) 20.915 7.382 ( 14.061 -0.640 -7.673) 16.031 7.815 ( 9.434 14.104 -2.902) 17.215 8.264 ( 2.018 7.437 3.326) 8.393 8.493 ( -5.513 1.729 5.094) 7.703 8.608 ( 11.585 7.548 5.402) 14.845 9.033 ( 2.440 11.870 -4.510) 12.930 9.161 ( -11.497 8.442 7.355) 16.049 9.492 ( -3.223 -5.613 -3.301) 7.266 9.851 ( -4.117 -2.654 -6.202) 7.903 10.104 ( 13.254 -10.428 -4.410) 17.431 10.633 ( 0.230 0.608 1.739) 1.857 10.786 ( -4.486 1.815 5.917) 7.644 10.887 ( -7.235 0.886 -2.207) 7.616 10.949 ( -9.800 -0.430 -1.708) 9.957 11.229 ( 3.381 -17.345 0.545) 17.680 11.416 ( -4.149 -17.753 -1.697) 18.310 12.908 ( 4.484 -1.203 0.051) 4.643 13.411 ( -6.528 -9.962 0.640) 11.928 ======================= Grid point 41 (25/90) ======================= q-point: (-0.16 -0.04 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( -1.484 1.484 -0.518) 2.161 2.454 ( 2.434 -2.434 -3.642) 5.011 2.952 ( -1.733 1.733 1.961) 3.138 2.986 ( -0.038 0.038 -0.126) 0.137 3.616 ( 1.261 -1.261 -10.607) 10.756 3.643 ( 2.304 -2.304 -8.994) 9.566 4.130 ( 0.088 -0.088 -2.843) 2.845 4.207 ( 3.526 -3.526 -4.139) 6.481 5.553 ( -3.017 3.017 5.369) 6.858 5.610 ( 0.112 -0.112 5.299) 5.301 5.813 ( -8.177 8.177 -1.228) 11.629 5.971 ( 0.361 -0.361 -7.627) 7.644 6.083 ( -4.257 4.257 8.265) 10.225 6.106 ( -5.274 5.274 12.889) 14.892 6.332 ( -5.629 5.629 -3.322) 8.626 6.554 ( -6.272 6.272 -1.692) 9.030 7.048 ( -0.025 0.025 3.616) 3.616 7.484 ( 10.624 -10.624 -12.713) 19.681 7.824 ( -5.939 5.939 6.300) 10.499 7.851 ( -3.641 3.641 4.808) 7.045 8.219 ( -3.458 3.458 1.956) 5.267 8.254 ( -3.277 3.277 -0.653) 4.680 8.891 ( -1.929 1.929 9.044) 9.447 9.032 ( 6.577 -6.577 2.690) 9.682 9.446 ( -12.851 12.851 -2.006) 18.285 9.619 ( -6.047 6.047 -10.226) 13.331 9.706 ( -3.597 3.597 1.909) 5.433 9.927 ( 5.228 -5.228 -8.055) 10.934 10.626 ( -2.626 2.626 6.298) 7.312 10.841 ( -1.030 1.030 0.206) 1.471 10.867 ( 4.034 -4.034 0.396) 5.718 10.876 ( 5.207 -5.207 2.554) 7.795 10.975 ( 7.180 -7.180 -2.341) 10.420 11.127 ( 8.409 -8.409 -4.011) 12.551 13.038 ( 0.132 -0.132 3.182) 3.187 13.138 ( 4.768 -4.768 -1.845) 6.990 ======================= Grid point 46 (26/90) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 0.000 18.698 0.000) 18.698 0.493 ( 0.000 23.924 0.000) 23.924 1.000 ( 0.000 46.922 0.000) 46.922 1.028 ( 0.000 29.053 0.000) 29.053 4.006 ( -0.000 -6.382 -0.000) 6.382 4.072 ( -0.000 -0.479 -0.000) 0.479 4.291 ( 0.000 2.246 0.000) 2.246 4.387 ( -0.000 -8.094 -0.000) 8.094 4.725 ( 0.000 0.081 0.000) 0.081 4.887 ( 0.000 0.544 0.000) 0.544 5.171 ( 0.000 19.206 0.000) 19.206 5.629 ( 0.000 17.253 0.000) 17.253 5.638 ( 0.000 1.907 0.000) 1.907 6.001 ( 0.000 1.424 0.000) 1.424 6.017 ( -0.000 -0.936 -0.000) 0.936 6.054 ( 0.000 7.680 0.000) 7.680 6.301 ( 0.000 10.003 0.000) 10.003 6.337 ( 0.000 3.431 0.000) 3.431 6.421 ( -0.000 -0.967 -0.000) 0.967 6.704 ( -0.000 -5.755 -0.000) 5.755 7.422 ( -0.000 -2.285 -0.000) 2.285 7.482 ( -0.000 -2.080 -0.000) 2.080 7.513 ( 0.000 6.341 0.000) 6.341 9.165 ( 0.000 8.699 0.000) 8.699 9.293 ( -0.000 -1.494 -0.000) 1.494 9.935 ( -0.000 -4.177 -0.000) 4.177 10.428 ( -0.000 -6.385 -0.000) 6.385 10.478 ( -0.000 -5.848 -0.000) 5.848 10.526 ( 0.000 3.013 0.000) 3.013 11.006 ( -0.000 -0.516 -0.000) 0.516 11.374 ( -0.000 -6.343 -0.000) 6.343 11.479 ( 0.000 3.481 0.000) 3.481 11.801 ( -0.000 -7.139 -0.000) 7.139 12.412 ( -0.000 -4.017 -0.000) 4.017 12.984 ( 0.000 2.713 0.000) 2.713 14.143 ( -0.000 -3.454 -0.000) 3.454 ======================= Grid point 47 (27/90) ======================= q-point: ( 0.06 -0.06 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 10.103 21.146 0.000) 23.436 1.097 ( 24.200 12.662 -0.000) 27.313 1.843 ( 18.534 25.155 0.000) 31.245 1.982 ( 8.906 34.658 0.000) 35.784 3.726 ( -7.435 -8.328 -0.000) 11.164 4.105 ( 3.246 -4.842 -0.000) 5.829 4.150 ( -5.135 -5.385 -0.000) 7.441 4.448 ( 14.943 -2.034 -0.000) 15.081 4.697 ( -3.516 0.226 0.000) 3.524 5.210 ( 14.230 12.727 -0.000) 19.091 5.544 ( -4.425 22.388 0.000) 22.821 5.734 ( 4.423 0.925 -0.000) 4.518 5.888 ( -6.615 3.046 0.000) 7.283 5.988 ( 5.909 -1.890 -0.000) 6.204 6.296 ( -0.722 -0.516 0.000) 0.887 6.304 ( 0.291 17.960 0.000) 17.962 6.361 ( 5.873 10.003 0.000) 11.600 6.481 ( -4.289 -6.501 -0.000) 7.789 6.535 ( 13.240 7.496 -0.000) 15.215 6.657 ( 6.320 13.907 0.000) 15.275 7.460 ( 8.129 0.449 -0.000) 8.141 7.668 ( 17.801 -0.764 -0.000) 17.818 7.689 ( -0.821 12.056 0.000) 12.084 9.240 ( 0.115 -2.136 -0.000) 2.139 9.414 ( -1.502 15.993 0.000) 16.064 9.752 ( -3.984 -9.958 -0.000) 10.725 10.242 ( -3.934 -10.660 -0.000) 11.363 10.272 ( -1.067 -9.407 -0.000) 9.468 10.562 ( -4.605 5.418 0.000) 7.111 10.972 ( -1.183 -0.887 0.000) 1.479 11.222 ( 3.059 -11.441 -0.000) 11.843 11.508 ( -6.148 5.234 0.000) 8.074 11.597 ( 0.344 -13.435 -0.000) 13.440 12.243 ( -6.282 -6.226 0.000) 8.845 12.978 ( -5.300 2.807 0.000) 5.997 14.004 ( -3.754 -6.064 -0.000) 7.132 ======================= Grid point 48 (28/90) ======================= q-point: ( 0.06 -0.06 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 10.935 17.887 0.000) 20.965 1.775 ( 17.599 10.196 -0.000) 20.339 2.602 ( 9.077 12.811 0.000) 15.701 2.771 ( 16.661 21.008 0.000) 26.813 3.443 ( -5.084 -5.457 -0.000) 7.458 3.893 ( -6.659 -12.362 -0.000) 14.041 3.996 ( -4.730 0.145 0.000) 4.732 4.585 ( -6.363 -1.006 0.000) 6.442 4.840 ( 23.970 0.526 -0.000) 23.976 5.765 ( 4.305 9.009 0.000) 9.985 5.785 ( 1.129 2.237 0.000) 2.506 5.975 ( 3.749 2.538 -0.000) 4.528 5.975 ( 20.323 12.899 -0.000) 24.071 6.039 ( -1.313 -6.036 -0.000) 6.177 6.134 ( -0.334 -1.445 -0.000) 1.483 6.175 ( -3.335 -4.298 -0.000) 5.440 6.546 ( -3.498 22.030 0.000) 22.306 6.869 ( 5.863 -4.947 -0.000) 7.671 7.018 ( 11.389 8.161 -0.000) 14.011 7.145 ( 15.950 20.220 0.000) 25.753 7.871 ( 13.333 13.478 0.000) 18.959 8.034 ( 8.272 16.852 0.000) 18.772 8.131 ( 21.224 5.472 -0.000) 21.918 9.208 ( 4.539 -4.654 -0.000) 6.501 9.360 ( -7.335 -16.215 -0.000) 17.797 9.765 ( -4.251 22.448 0.000) 22.846 9.857 ( -10.917 -10.537 0.000) 15.173 10.040 ( -1.030 -11.489 -0.000) 11.535 10.584 ( -4.465 6.513 0.000) 7.897 10.932 ( -0.395 -1.735 -0.000) 1.779 11.034 ( 4.096 -13.633 -0.000) 14.235 11.267 ( -0.572 -17.769 -0.000) 17.778 11.433 ( -12.030 5.524 0.000) 13.238 11.890 ( -13.870 -7.651 0.000) 15.840 12.911 ( -5.595 2.621 0.000) 6.179 13.748 ( -7.248 -7.442 -0.000) 10.388 ======================= Grid point 49 (29/90) ======================= q-point: ( 0.06 -0.06 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.216 ( 8.028 6.759 -0.000) 10.495 2.223 ( 6.162 11.097 0.000) 12.693 2.826 ( 3.395 1.497 -0.000) 3.710 3.309 ( -0.918 -6.092 -0.000) 6.161 3.436 ( 9.549 12.536 0.000) 15.759 3.443 ( -9.628 -6.007 0.000) 11.348 3.942 ( -2.134 2.763 0.000) 3.491 4.401 ( -7.728 -2.816 0.000) 8.225 5.385 ( 20.984 4.068 -0.000) 21.375 5.720 ( -3.452 -4.711 -0.000) 5.840 5.861 ( 1.223 -2.333 -0.000) 2.634 5.904 ( -3.469 -4.527 -0.000) 5.703 6.042 ( 15.825 -3.590 -0.000) 16.227 6.158 ( 2.931 0.884 -0.000) 3.061 6.222 ( 5.860 -2.126 -0.000) 6.233 6.733 ( 5.863 -18.311 -0.000) 19.227 6.745 ( 9.562 24.320 0.000) 26.132 7.111 ( 12.633 22.074 0.000) 25.433 7.289 ( -2.014 7.854 0.000) 8.108 7.784 ( 15.241 10.855 -0.000) 18.711 8.297 ( 7.456 2.994 -0.000) 8.034 8.548 ( 2.446 -6.545 -0.000) 6.987 8.670 ( 10.478 12.047 0.000) 15.966 8.980 ( 8.292 2.458 -0.000) 8.648 9.287 ( 16.504 -7.836 -0.000) 18.270 9.406 ( -12.965 -7.169 0.000) 14.815 9.786 ( -1.646 -8.797 -0.000) 8.949 10.057 ( -11.796 16.249 0.000) 20.079 10.666 ( 0.192 5.565 0.000) 5.568 10.841 ( 2.142 -9.534 -0.000) 9.772 10.856 ( 2.681 -8.750 -0.000) 9.151 10.928 ( -1.871 -7.893 -0.000) 8.112 11.241 ( -16.740 4.986 0.000) 17.467 11.395 ( -18.988 -5.508 0.000) 19.771 12.910 ( -1.535 5.610 0.000) 5.816 13.417 ( -9.578 -7.166 0.000) 11.962 ======================= Grid point 50 (30/90) ======================= q-point: ( 0.06 -0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.384 ( -1.577 1.363 0.000) 2.084 2.384 ( -1.363 1.577 0.000) 2.084 2.982 ( -4.481 -8.349 -0.000) 9.476 2.982 ( 8.349 4.481 -0.000) 9.476 3.514 ( -6.573 -1.662 0.000) 6.780 3.514 ( 1.662 6.573 0.000) 6.780 4.140 ( -8.596 -5.035 0.000) 9.962 4.140 ( 5.035 8.596 0.000) 9.962 5.668 ( 0.540 -5.587 0.000) 5.613 5.668 ( 5.587 -0.540 0.000) 5.613 5.813 ( -1.939 -3.714 0.000) 4.190 5.813 ( 3.714 1.939 0.000) 4.190 6.202 ( 2.243 -2.252 0.000) 3.178 6.202 ( 2.252 -2.243 0.000) 3.178 6.410 ( 9.709 -19.728 0.000) 21.988 6.410 ( 19.728 -9.709 0.000) 21.988 7.233 ( -13.296 7.929 0.000) 15.481 7.233 ( -7.929 13.296 0.000) 15.481 7.893 ( -13.181 -24.897 -0.000) 28.171 7.893 ( 24.897 13.181 -0.000) 28.171 8.244 ( -5.328 -12.110 -0.000) 13.230 8.244 ( 12.110 5.328 -0.000) 13.230 9.035 ( -11.017 -2.009 0.000) 11.199 9.035 ( 2.009 11.017 0.000) 11.199 9.455 ( 11.414 -11.701 0.000) 16.346 9.455 ( 11.701 -11.414 0.000) 16.346 9.784 ( -9.231 -7.787 0.000) 12.076 9.784 ( 7.787 9.231 0.000) 12.076 10.760 ( 2.086 -3.216 0.000) 3.833 10.760 ( 3.216 -2.086 0.000) 3.833 10.879 ( -4.637 3.999 0.000) 6.124 10.879 ( -3.999 4.637 0.000) 6.124 11.032 ( -9.482 9.330 0.000) 13.303 11.032 ( -9.330 9.482 0.000) 13.303 13.095 ( -8.667 -3.678 0.000) 9.416 13.095 ( 3.678 8.668 0.000) 9.416 ======================= Grid point 56 (31/90) ======================= q-point: ( 0.27 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 0.000 13.234 8.939) 15.970 1.595 ( 0.000 18.698 11.085) 21.737 2.300 ( 0.000 16.497 15.379) 22.554 2.672 ( 0.000 22.212 11.899) 25.198 3.626 ( -0.000 -8.077 0.620) 8.101 3.825 ( -0.000 -5.229 -7.918) 9.489 4.163 ( -0.000 2.044 -6.664) 6.971 4.213 ( 0.000 -4.866 7.936) 9.309 4.789 ( 0.000 3.396 2.030) 3.956 5.202 ( -0.000 9.626 -6.885) 11.835 5.709 ( -0.000 5.039 -4.940) 7.057 5.855 ( -0.000 3.561 -8.837) 9.527 5.995 ( 0.000 1.841 4.554) 4.912 6.099 ( -0.000 2.260 -1.689) 2.821 6.251 ( 0.000 -10.416 1.973) 10.601 6.374 ( 0.000 5.468 4.528) 7.099 6.453 ( -0.000 8.523 -4.756) 9.761 6.580 ( -0.000 8.754 -4.100) 9.667 6.778 ( 0.000 5.700 8.846) 10.523 6.891 ( 0.000 8.102 9.502) 12.487 7.431 ( -0.000 11.668 -2.202) 11.874 7.484 ( 0.000 10.963 1.301) 11.040 7.945 ( 0.000 14.823 -1.544) 14.903 9.226 ( 0.000 -5.842 2.639) 6.410 9.441 ( -0.000 -14.508 -6.169) 15.765 9.907 ( 0.000 20.354 3.697) 20.687 10.010 ( 0.000 -12.927 5.993) 14.249 10.105 ( -0.000 -3.728 -6.908) 7.850 10.745 ( 0.000 5.657 1.039) 5.752 10.812 ( -0.000 -7.539 -8.866) 11.637 11.005 ( 0.000 -6.740 1.770) 6.968 11.280 ( 0.000 -20.025 4.940) 20.625 11.693 ( 0.000 6.502 -0.020) 6.502 12.180 ( -0.000 -6.536 0.079) 6.536 13.118 ( 0.000 1.101 -0.028) 1.101 13.918 ( -0.000 -5.922 0.405) 5.936 ======================= Grid point 57 (32/90) ======================= q-point: ( 0.27 -0.07 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 16.900 8.268 4.479) 19.340 2.002 ( 3.516 15.721 2.064) 16.241 2.775 ( 13.157 10.947 9.840) 19.743 2.978 ( 3.504 8.660 7.857) 12.206 3.444 ( -1.310 -6.458 5.763) 8.754 3.678 ( -1.323 -9.219 -3.234) 9.859 4.111 ( -3.096 2.236 -0.140) 3.822 4.412 ( 12.772 1.361 -2.583) 13.101 4.831 ( -5.158 6.388 7.235) 10.943 5.423 ( 11.200 -2.786 -4.667) 12.449 5.667 ( -4.303 -6.355 -9.790) 12.439 5.906 ( 0.398 2.966 -2.323) 3.788 5.978 ( 1.225 -4.680 2.209) 5.318 6.046 ( -1.753 -0.685 1.457) 2.380 6.170 ( 2.443 0.187 2.588) 3.564 6.321 ( -0.349 -5.300 3.282) 6.244 6.466 ( 5.107 -9.222 0.161) 10.543 6.888 ( 8.372 11.279 -4.188) 14.658 7.007 ( 5.730 12.384 -0.784) 13.668 7.220 ( 11.460 8.705 1.610) 14.481 7.876 ( 8.840 11.241 -2.761) 14.565 7.958 ( 13.205 19.745 1.174) 23.783 8.229 ( 0.972 10.418 0.341) 10.469 9.046 ( -3.251 -15.418 -4.739) 16.455 9.076 ( -1.690 -8.505 -3.406) 9.316 9.781 ( 0.333 -9.359 12.616) 15.712 9.951 ( -5.389 -3.792 -3.848) 7.631 10.394 ( -2.232 26.081 0.897) 26.192 10.664 ( 2.436 -6.481 -6.090) 9.221 10.742 ( -2.923 -12.097 0.315) 12.449 10.878 ( -1.659 -3.977 3.559) 5.589 10.943 ( 1.093 -5.459 0.771) 5.621 11.757 ( -6.788 6.048 -0.149) 9.093 11.969 ( -6.958 -6.620 0.774) 9.635 13.103 ( -5.016 3.415 -2.753) 6.664 13.757 ( -5.221 -4.251 1.234) 6.845 ======================= Grid point 58 (33/90) ======================= q-point: ( 0.27 -0.07 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 15.063 3.833 -0.809) 15.564 2.325 ( 3.563 7.434 -5.578) 9.954 2.930 ( -3.111 2.646 8.980) 9.865 3.204 ( -4.807 -10.658 2.942) 12.056 3.465 ( 11.805 4.734 2.964) 13.060 3.642 ( 10.080 8.218 11.402) 17.296 4.034 ( -6.295 -0.616 -3.785) 7.371 4.571 ( -2.742 -2.472 1.120) 3.858 4.956 ( 13.076 2.356 5.895) 14.536 5.435 ( 3.757 -8.089 -9.831) 13.274 5.577 ( 7.352 -7.574 -5.658) 11.976 5.805 ( 4.018 -7.754 4.874) 10.002 5.895 ( 3.670 -12.890 3.515) 13.855 5.962 ( -0.054 -8.909 -3.038) 9.413 6.192 ( 1.997 1.327 3.242) 4.033 6.216 ( 4.892 -8.896 5.077) 11.351 6.773 ( 16.469 12.716 -2.135) 20.916 7.233 ( 2.302 10.038 -11.845) 15.696 7.431 ( 20.872 0.213 -0.986) 20.896 7.619 ( 7.088 7.899 3.116) 11.061 8.114 ( 3.819 -5.995 1.569) 7.279 8.168 ( 4.284 -17.655 -3.252) 18.456 8.564 ( 13.162 -4.525 -11.521) 18.068 8.863 ( 1.382 14.356 -2.468) 14.632 9.037 ( 3.027 6.725 -1.073) 7.452 9.603 ( -5.375 -3.881 12.665) 14.295 9.764 ( -4.738 -4.156 4.973) 8.028 10.222 ( -4.420 -23.528 4.018) 24.275 10.633 ( -0.575 3.422 -6.067) 6.989 10.846 ( -1.784 1.312 -2.043) 3.013 10.858 ( -0.540 10.622 1.827) 10.792 10.993 ( -0.435 14.706 0.323) 14.716 11.590 ( -12.904 -3.240 -1.579) 13.398 11.713 ( -13.199 4.051 2.127) 13.970 13.095 ( -4.706 6.335 -4.300) 8.987 13.542 ( -9.714 -0.950 2.422) 10.056 ======================= Grid point 59 (34/90) ======================= q-point: (-0.73 -0.07 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.317 ( 1.409 -1.409 -6.784) 7.070 2.450 ( 3.861 -3.861 -3.326) 6.394 2.873 ( 1.657 -1.657 0.281) 2.360 3.025 ( -2.731 2.731 10.032) 10.750 3.702 ( -1.748 1.748 7.752) 8.137 3.748 ( -1.940 1.940 4.264) 5.070 4.184 ( -1.609 1.609 2.941) 3.719 4.321 ( 0.539 -0.539 2.324) 2.445 5.296 ( 10.090 -10.090 -6.619) 15.729 5.305 ( 12.821 -12.821 -5.062) 18.826 5.564 ( 2.941 -2.941 -0.358) 4.174 5.728 ( 13.342 -13.342 4.511) 19.400 5.801 ( 7.215 -7.215 0.936) 10.246 5.817 ( 10.130 -10.130 2.658) 14.571 6.177 ( 0.509 -0.509 2.629) 2.726 6.250 ( -0.067 0.067 4.705) 4.706 7.297 ( -2.656 2.656 -11.763) 12.348 7.411 ( 7.993 -7.993 -4.701) 12.242 7.542 ( 4.597 -4.597 -7.789) 10.146 7.774 ( 10.719 -10.719 3.032) 15.460 7.859 ( 13.355 -13.355 -0.651) 18.897 8.093 ( -1.022 1.022 9.251) 9.363 8.556 ( 9.913 -9.913 -22.192) 26.249 9.303 ( -1.034 1.034 -5.500) 5.691 9.357 ( -5.892 5.892 1.086) 8.404 9.427 ( 0.281 -0.281 14.546) 14.552 9.482 ( 2.202 -2.202 -1.280) 3.366 9.838 ( 5.982 -5.982 16.913) 18.910 10.672 ( -2.730 2.730 -5.873) 7.029 10.817 ( -0.095 0.095 -0.642) 0.656 11.068 ( -4.401 4.401 -1.339) 6.366 11.138 ( -6.391 6.391 1.452) 9.155 11.426 ( -11.609 11.609 -2.498) 16.606 11.529 ( -10.989 10.989 2.462) 15.735 13.143 ( -4.680 4.680 -7.364) 9.902 13.395 ( -7.145 7.145 5.306) 11.413 ======================= Grid point 65 (35/90) ======================= q-point: (-0.52 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 0.000 -0.575 0.342) 0.669 2.127 ( -0.000 1.698 -6.229) 6.457 2.747 ( -0.000 2.172 -2.666) 3.439 3.203 ( 0.000 -1.442 3.117) 3.434 3.561 ( 0.000 -2.977 3.582) 4.658 3.594 ( 0.000 -0.339 18.325) 18.329 3.978 ( -0.000 -0.574 -20.842) 20.850 4.400 ( 0.000 0.050 11.581) 11.581 5.111 ( -0.000 -1.244 -2.216) 2.541 5.173 ( -0.000 -3.579 -5.233) 6.340 5.493 ( 0.000 -2.780 4.689) 5.451 5.670 ( -0.000 -15.904 0.539) 15.913 5.941 ( 0.000 -6.369 5.981) 8.737 6.094 ( 0.000 -0.029 2.849) 2.850 6.105 ( -0.000 -0.577 -0.406) 0.705 6.231 ( 0.000 9.078 -1.049) 9.139 6.532 ( 0.000 -9.553 11.214) 14.731 6.731 ( -0.000 -6.113 -1.479) 6.289 7.074 ( 0.000 7.948 -0.790) 7.988 7.239 ( -0.000 14.319 -18.200) 23.158 7.738 ( -0.000 -9.383 -2.664) 9.754 8.028 ( -0.000 -6.664 -9.311) 11.450 8.258 ( -0.000 -12.272 0.679) 12.291 8.945 ( 0.000 8.300 2.553) 8.684 8.988 ( 0.000 11.096 -0.155) 11.097 9.897 ( -0.000 -1.533 -0.628) 1.657 9.980 ( 0.000 0.389 13.165) 13.171 10.360 ( -0.000 -22.197 3.530) 22.476 10.467 ( -0.000 3.333 -6.224) 7.060 10.896 ( -0.000 3.327 -3.044) 4.510 10.916 ( 0.000 1.382 0.925) 1.663 10.991 ( 0.000 20.030 -0.567) 20.038 11.840 ( -0.000 -4.930 -0.883) 5.008 12.033 ( 0.000 4.372 1.715) 4.696 13.139 ( -0.000 2.959 -4.006) 4.981 13.820 ( 0.000 1.139 1.919) 2.231 ======================= Grid point 66 (36/90) ======================= q-point: (-0.52 -0.08 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 14.784 -4.043 -6.672) 16.716 2.106 ( 1.964 -5.768 -13.074) 14.424 3.004 ( 8.657 -3.952 -1.021) 9.571 3.087 ( 8.921 -3.085 -7.029) 11.769 3.443 ( -3.799 1.715 13.086) 13.734 3.696 ( 7.074 -4.698 2.785) 8.937 3.956 ( -0.176 2.018 -6.323) 6.639 4.481 ( 6.238 -3.186 7.338) 10.145 4.900 ( 0.099 -15.496 -5.486) 16.438 5.106 ( 8.750 -14.953 -1.652) 17.403 5.268 ( -4.978 -1.614 11.235) 12.394 5.515 ( 4.996 -8.248 8.767) 13.033 5.811 ( -3.229 -2.421 7.997) 8.958 5.943 ( -4.155 -9.790 11.080) 15.358 6.170 ( 1.567 1.966 -1.948) 3.181 6.285 ( -1.062 1.962 0.939) 2.420 6.632 ( 11.900 6.086 -3.208) 13.745 6.776 ( 15.659 -9.452 -1.896) 18.389 7.215 ( 3.742 -0.974 -5.237) 6.509 7.418 ( 0.481 -3.170 -12.490) 12.895 7.570 ( 5.892 -12.746 -9.816) 17.133 7.839 ( 4.374 -17.287 -11.942) 21.462 7.995 ( 6.011 -4.658 -2.702) 8.070 9.173 ( -1.025 12.338 5.591) 13.585 9.303 ( -0.838 15.952 -1.581) 16.052 9.782 ( -4.336 -6.599 5.194) 9.451 9.899 ( -5.130 -11.213 1.899) 12.476 10.054 ( 2.884 0.392 16.318) 16.576 10.581 ( 1.239 4.267 -5.070) 6.741 10.826 ( -3.330 -3.065 -4.245) 6.205 11.021 ( 1.743 7.834 1.444) 8.155 11.423 ( -2.415 16.217 -1.250) 16.443 11.675 ( -4.878 -1.255 -2.440) 5.597 12.074 ( -7.271 6.052 1.583) 9.592 13.195 ( -3.898 6.447 -6.794) 10.145 13.814 ( -5.752 4.175 3.249) 7.814 ======================= Grid point 67 (37/90) ======================= q-point: (-0.52 -0.08 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 7.628 -7.628 -12.668) 16.639 1.963 ( 10.896 -10.896 -11.614) 19.296 2.864 ( -0.468 0.468 -2.886) 2.961 3.426 ( 2.490 -2.490 11.145) 11.688 3.463 ( 11.129 -11.129 -12.017) 19.802 3.617 ( 5.046 -5.046 -8.015) 10.732 4.071 ( 3.177 -3.177 4.910) 6.655 4.358 ( 5.697 -5.697 13.301) 15.551 4.733 ( 6.191 -6.191 -3.826) 9.555 5.141 ( 3.516 -3.516 9.187) 10.446 5.150 ( 14.976 -14.976 6.106) 22.042 5.514 ( 4.482 -4.482 10.579) 12.333 5.659 ( 4.863 -4.863 8.204) 10.705 5.798 ( -4.709 4.709 6.609) 9.383 6.212 ( -0.896 0.896 -2.679) 2.964 6.320 ( -0.502 0.502 0.953) 1.188 6.868 ( 13.631 -13.631 -3.972) 19.682 6.930 ( 9.857 -9.857 -9.147) 16.674 7.198 ( 12.917 -12.917 0.183) 18.268 7.278 ( 4.702 -4.702 -1.189) 6.754 7.511 ( -2.953 2.953 -12.560) 13.236 7.622 ( 11.295 -11.295 -20.413) 25.920 8.141 ( 6.821 -6.821 -1.328) 9.737 9.339 ( -5.836 5.836 2.366) 8.586 9.463 ( 2.685 -2.685 3.995) 5.512 9.600 ( -3.878 3.878 -1.664) 5.731 9.702 ( -4.604 4.604 3.311) 7.304 10.116 ( -0.291 0.291 21.425) 21.429 10.667 ( -1.488 1.488 -4.194) 4.692 10.708 ( 0.761 -0.761 -6.770) 6.855 11.241 ( -3.732 3.732 0.928) 5.359 11.347 ( -2.197 2.197 1.552) 3.473 11.767 ( -8.120 8.120 -5.182) 12.599 12.021 ( -10.022 10.022 1.751) 14.280 13.228 ( -7.134 7.134 -8.816) 13.397 13.787 ( -6.669 6.669 4.163) 10.309 ======================= Grid point 71 (38/90) ======================= q-point: ( 0.48 -0.08 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( -8.355 14.310 6.857) 17.933 1.996 ( -9.349 8.696 9.193) 15.734 2.842 ( -8.119 -2.786 7.349) 11.300 3.342 ( -9.276 22.666 17.770) 30.259 3.593 ( 4.325 -3.719 -4.978) 7.570 3.608 ( -2.169 -1.634 2.284) 3.548 4.079 ( 4.832 2.433 -0.092) 5.410 4.604 ( -1.086 -3.507 -2.200) 4.280 4.830 ( -9.061 11.504 4.004) 15.181 5.376 ( -1.963 -1.373 -11.302) 11.554 5.610 ( -5.731 19.578 -12.761) 24.062 5.744 ( -3.441 4.372 -4.191) 6.965 5.840 ( -2.652 -1.789 -5.961) 6.765 6.062 ( -6.269 -5.407 -9.732) 12.777 6.192 ( -7.104 3.567 -0.016) 7.949 6.335 ( -2.664 2.111 0.329) 3.415 6.758 ( 9.044 4.764 11.589) 15.453 6.868 ( 1.497 2.867 11.857) 12.290 7.084 ( -12.189 13.401 5.550) 18.947 7.404 ( -13.032 11.881 7.937) 19.339 7.739 ( -17.293 14.228 -3.206) 22.622 7.864 ( -20.139 6.705 -2.444) 21.366 8.226 ( -2.944 16.562 0.008) 16.822 9.188 ( 9.506 -4.886 -0.547) 10.702 9.298 ( 15.819 3.452 -1.261) 16.240 9.715 ( -1.442 -11.005 -2.604) 11.400 9.830 ( -12.762 -5.387 -3.632) 14.320 10.220 ( 5.302 1.769 4.546) 7.205 10.646 ( -2.748 -1.574 -0.043) 3.167 10.670 ( 1.470 -0.732 -5.041) 5.302 11.071 ( 10.040 1.925 0.087) 10.223 11.329 ( 12.767 -4.514 1.064) 13.583 11.482 ( 0.983 -8.691 3.088) 9.276 11.876 ( 6.646 -13.899 -0.965) 15.437 12.986 ( 2.285 -4.919 4.547) 7.077 13.713 ( 6.287 -8.263 -2.100) 10.593 ======================= Grid point 74 (39/90) ======================= q-point: (-0.31 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( -0.000 -10.473 -15.179) 18.442 1.556 ( -0.000 -15.819 -17.416) 23.528 2.392 ( -0.000 -13.182 -23.314) 26.783 2.545 ( -0.000 -21.060 -29.006) 35.845 3.653 ( 0.000 0.917 8.845) 8.893 3.654 ( 0.000 -1.057 14.105) 14.144 4.127 ( 0.000 7.613 5.586) 9.442 4.306 ( 0.000 -9.309 2.075) 9.538 4.759 ( 0.000 -7.782 12.764) 14.950 4.773 ( -0.000 -2.078 -2.840) 3.519 5.398 ( 0.000 -18.801 10.954) 21.759 5.529 ( 0.000 0.525 8.839) 8.854 5.854 ( 0.000 -11.048 10.050) 14.935 6.054 ( -0.000 -3.712 -6.308) 7.319 6.214 ( 0.000 4.617 5.475) 7.162 6.285 ( -0.000 -3.875 -2.517) 4.620 6.371 ( -0.000 -13.195 -9.758) 16.411 6.442 ( 0.000 3.556 2.076) 4.118 6.779 ( -0.000 -18.577 -10.413) 21.297 7.136 ( 0.000 -3.889 4.362) 5.843 7.229 ( -0.000 3.784 -12.751) 13.300 7.567 ( -0.000 4.548 -6.139) 7.640 7.643 ( -0.000 -8.984 -6.341) 10.996 9.466 ( 0.000 -1.965 1.993) 2.799 9.469 ( -0.000 6.674 -7.466) 10.014 9.704 ( 0.000 -1.934 4.578) 4.970 9.929 ( 0.000 -3.346 8.915) 9.522 10.320 ( 0.000 9.546 -0.304) 9.551 10.684 ( 0.000 1.136 11.383) 11.439 10.690 ( -0.000 -4.551 -4.381) 6.317 11.204 ( 0.000 9.379 0.401) 9.387 11.546 ( 0.000 -4.885 1.031) 4.993 11.763 ( -0.000 12.885 -6.890) 14.612 12.298 ( 0.000 5.865 0.865) 5.929 13.276 ( -0.000 9.611 -8.054) 12.540 14.019 ( 0.000 4.901 1.862) 5.243 ======================= Grid point 75 (40/90) ======================= q-point: (-0.31 -0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 12.177 -12.177 -16.633) 23.941 1.244 ( 12.018 -12.018 -17.351) 24.288 2.274 ( 16.535 -16.535 -29.353) 37.528 2.285 ( 9.242 -9.242 -39.711) 41.806 3.579 ( -2.206 2.206 13.882) 14.228 3.740 ( 2.700 -2.700 17.391) 17.806 4.147 ( 9.694 -9.694 11.571) 17.940 4.216 ( -5.373 5.373 4.419) 8.790 4.738 ( -1.751 1.751 -0.116) 2.479 4.869 ( 6.576 -6.576 10.610) 14.108 5.029 ( 8.663 -8.663 6.727) 13.976 5.617 ( 0.761 -0.761 10.269) 10.326 5.652 ( 2.643 -2.643 7.363) 8.258 6.039 ( 6.751 -6.751 -5.449) 10.993 6.078 ( -0.019 0.019 -9.052) 9.052 6.264 ( 3.778 -3.778 -4.398) 6.920 6.366 ( 6.009 -6.009 -0.950) 8.551 6.490 ( -0.642 0.642 5.016) 5.097 6.571 ( 9.602 -9.602 -13.290) 19.001 7.172 ( 1.185 -1.185 3.985) 4.324 7.198 ( 3.510 -3.510 7.666) 9.133 7.452 ( -7.444 7.444 -16.433) 19.516 7.797 ( 4.918 -4.918 -6.284) 9.373 9.367 ( 1.389 -1.389 -4.089) 4.537 9.537 ( -2.750 2.750 -7.898) 8.803 9.744 ( -2.856 2.856 6.098) 7.314 9.845 ( 4.335 -4.335 8.597) 10.559 10.483 ( -3.486 3.486 2.939) 5.740 10.578 ( -0.126 0.126 -4.940) 4.943 10.699 ( 0.746 -0.746 10.260) 10.314 11.382 ( -2.128 2.128 0.805) 3.116 11.413 ( -0.528 0.528 0.632) 0.979 11.914 ( -4.216 4.216 -5.717) 8.261 12.354 ( -4.797 4.797 0.665) 6.816 13.407 ( -10.326 10.326 -10.188) 17.806 14.063 ( -3.624 3.624 2.261) 5.602 ======================= Grid point 78 (41/90) ======================= q-point: (-0.31 -0.09 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 4.606 15.360 -2.500) 16.229 2.146 ( 5.618 5.712 -3.097) 8.590 2.993 ( 6.134 -5.966 -6.179) 10.555 3.415 ( -6.581 -2.450 3.306) 7.762 3.479 ( 1.276 15.816 -4.445) 16.478 3.715 ( 5.812 4.545 -12.233) 14.285 3.984 ( -3.671 0.606 4.274) 5.666 4.643 ( 1.683 -3.140 -2.803) 4.533 4.996 ( 6.965 9.515 -8.925) 14.789 5.350 ( -3.501 -0.855 11.147) 11.715 5.553 ( -5.518 11.538 10.694) 16.671 5.837 ( 2.958 0.034 1.889) 3.510 5.937 ( -0.157 2.210 4.225) 4.771 6.149 ( 4.715 3.838 0.349) 6.090 6.309 ( 3.890 4.463 -2.628) 6.478 6.474 ( 4.998 -0.541 8.003) 9.451 6.517 ( -10.879 8.896 -8.708) 16.533 6.853 ( 2.732 4.468 -1.587) 5.473 7.343 ( 11.077 16.325 -4.760) 20.294 7.587 ( 3.923 14.931 -3.388) 15.805 8.053 ( 10.957 9.220 0.638) 14.334 8.238 ( 0.567 7.798 4.356) 8.950 8.323 ( 20.082 12.983 -1.260) 23.947 8.901 ( -20.256 0.095 3.622) 20.577 9.023 ( -5.682 0.961 -0.189) 5.766 9.684 ( -1.711 -10.079 2.316) 10.482 10.037 ( -0.423 -1.327 -6.385) 6.535 10.325 ( 18.046 -4.665 -1.255) 18.681 10.583 ( -2.113 3.255 8.580) 9.417 10.688 ( -6.163 -4.308 -3.399) 8.252 10.907 ( -5.574 0.049 -0.607) 5.607 10.978 ( -11.719 0.181 -1.288) 11.791 11.551 ( 3.813 -13.152 -0.424) 13.700 11.762 ( -4.209 -13.598 0.013) 14.235 12.974 ( 0.847 -4.275 -0.552) 4.393 13.608 ( -3.413 -9.694 0.525) 10.290 ======================= Grid point 79 (42/90) ======================= q-point: ( 0.69 -0.09 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.283 ( -2.477 6.504 0.187) 6.962 2.386 ( 2.009 8.768 3.825) 9.775 2.933 ( -2.703 -4.295 0.390) 5.090 3.143 ( 0.944 -6.900 -5.252) 8.722 3.700 ( 2.775 2.233 -2.649) 4.439 3.877 ( -1.992 -2.498 -1.785) 3.659 4.122 ( 7.884 11.248 -6.267) 15.098 4.455 ( -2.932 -10.852 -1.945) 11.408 5.292 ( -2.565 13.105 2.357) 13.560 5.417 ( -4.617 9.112 4.516) 11.169 5.615 ( -2.213 5.382 0.008) 5.819 5.898 ( -4.004 1.177 2.618) 4.926 5.914 ( -1.781 3.135 -0.261) 3.615 6.078 ( -8.252 0.575 -6.070) 10.260 6.355 ( 0.156 2.905 -5.384) 6.120 6.455 ( -8.461 5.275 0.025) 9.971 6.887 ( 4.480 7.807 6.008) 10.822 7.178 ( 9.012 18.773 7.687) 22.198 7.709 ( -10.782 5.526 5.701) 13.390 7.903 ( -2.174 11.459 -0.457) 11.672 8.057 ( 1.934 -1.998 -4.458) 5.254 8.291 ( -7.563 -0.111 -2.164) 7.867 8.584 ( -15.891 9.710 6.771) 19.816 9.002 ( 17.553 8.595 -0.717) 19.557 9.206 ( 0.997 13.877 2.753) 14.183 9.480 ( 0.625 -3.214 -1.897) 3.784 9.902 ( -11.746 -6.310 -7.003) 15.061 10.216 ( -5.746 -6.961 -4.688) 10.171 10.534 ( 0.742 0.863 0.198) 1.155 10.742 ( 5.311 0.509 5.972) 8.008 10.898 ( 4.685 -0.207 -1.362) 4.883 10.977 ( 9.778 -1.892 -0.250) 9.963 11.252 ( 0.848 -16.161 0.754) 16.201 11.439 ( 2.740 -15.659 -1.075) 15.933 12.960 ( 2.185 -0.776 3.225) 3.972 13.364 ( 2.416 -10.913 -1.819) 11.324 ======================= Grid point 83 (43/90) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.000 -0.000 -24.215) 24.215 0.463 ( -0.000 -0.000 -24.215) 24.215 1.067 ( -0.000 -0.000 -55.604) 55.604 1.177 ( -0.000 -0.000 -40.727) 40.727 3.957 ( 0.000 0.000 11.863) 11.863 3.957 ( 0.000 0.000 11.863) 11.863 4.145 ( 0.000 0.000 9.813) 9.813 4.484 ( 0.000 0.000 1.996) 1.996 4.772 ( 0.000 0.000 0.005) 0.005 4.885 ( 0.000 0.000 4.580) 4.580 4.885 ( 0.000 0.000 4.580) 4.580 5.574 ( -0.000 -0.000 -16.003) 16.003 5.670 ( -0.000 -0.000 -6.116) 6.116 5.810 ( 0.000 0.000 10.234) 10.234 5.810 ( 0.000 0.000 10.234) 10.234 6.171 ( -0.000 -0.000 -6.892) 6.892 6.171 ( -0.000 -0.000 -6.892) 6.892 6.220 ( -0.000 -0.000 -2.908) 2.908 6.707 ( 0.000 0.000 6.138) 6.138 7.329 ( 0.000 0.000 9.997) 9.997 7.329 ( 0.000 0.000 9.997) 9.997 7.569 ( -0.000 -0.000 -5.392) 5.392 7.569 ( -0.000 -0.000 -5.392) 5.392 9.401 ( -0.000 -0.000 -8.782) 8.782 9.401 ( -0.000 -0.000 -8.782) 8.782 9.445 ( 0.000 0.000 1.337) 1.337 9.928 ( 0.000 0.000 4.933) 4.933 10.517 ( -0.000 -0.000 -2.353) 2.353 10.517 ( -0.000 -0.000 -2.353) 2.353 10.923 ( 0.000 0.000 9.370) 9.370 11.438 ( 0.000 0.000 0.349) 0.349 11.438 ( 0.000 0.000 0.349) 0.349 11.911 ( -0.000 -0.000 -3.656) 3.656 12.457 ( 0.000 0.000 0.117) 0.117 13.677 ( -0.000 -0.000 -1.554) 1.554 14.169 ( 0.000 0.000 1.069) 1.069 ======================= Grid point 85 (44/90) ======================= q-point: (-0.10 -0.10 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 13.790 13.790 -10.609) 22.202 1.585 ( 14.749 14.749 -6.373) 21.810 2.386 ( 15.648 15.648 -12.543) 25.437 2.551 ( 21.103 21.103 -23.229) 37.818 3.565 ( -4.897 -4.897 1.010) 6.999 3.932 ( -5.610 -5.610 9.218) 12.162 4.128 ( -2.580 -2.580 -1.580) 3.977 4.624 ( -1.660 -1.660 -0.476) 2.395 4.715 ( 9.424 9.424 4.702) 14.133 5.408 ( 8.201 8.201 4.370) 12.393 5.553 ( 14.635 14.635 10.313) 23.124 5.777 ( 0.273 0.273 -0.747) 0.842 5.929 ( 6.752 6.752 1.857) 9.728 6.061 ( -0.077 -0.077 -1.155) 1.160 6.112 ( 3.111 3.111 9.142) 10.146 6.317 ( -5.359 -5.359 -1.031) 7.649 6.544 ( -5.548 -5.548 -22.225) 23.570 6.665 ( 12.561 12.561 1.163) 17.802 6.819 ( 11.925 11.925 0.623) 16.877 6.929 ( 13.688 13.688 -8.698) 21.222 7.613 ( 10.389 10.389 8.195) 16.823 7.621 ( 8.310 8.310 5.711) 13.066 8.039 ( 10.891 10.891 -4.029) 15.921 9.306 ( -2.263 -2.263 -2.977) 4.371 9.449 ( 5.613 5.613 -1.784) 8.136 9.614 ( -7.255 -7.255 0.830) 10.293 9.998 ( -7.380 -7.380 7.408) 12.798 10.277 ( -5.366 -5.366 -3.394) 8.314 10.510 ( 0.598 0.598 -2.146) 2.307 10.878 ( -0.648 -0.648 7.625) 7.680 11.267 ( -3.829 -3.829 0.341) 5.426 11.362 ( -2.722 -2.722 -0.330) 3.864 11.574 ( -7.513 -7.513 -3.834) 11.296 12.064 ( -9.599 -9.599 0.537) 13.585 12.949 ( -3.293 -3.293 -4.985) 6.822 13.884 ( -6.534 -6.534 1.197) 9.318 ======================= Grid point 86 (45/90) ======================= q-point: (-0.10 -0.10 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 11.534 11.534 -4.684) 16.971 2.092 ( 9.509 9.509 -4.182) 14.082 2.768 ( 3.763 3.763 -1.613) 5.561 3.333 ( 15.850 15.850 -19.393) 29.640 3.445 ( -0.829 -0.829 -7.828) 7.915 3.608 ( -10.346 -10.346 6.910) 16.181 3.981 ( -3.227 -3.227 -4.587) 6.470 4.486 ( -4.155 -4.155 -1.314) 6.021 5.185 ( 11.992 11.992 4.319) 17.501 5.611 ( -1.113 -1.113 14.276) 14.363 5.832 ( 3.688 3.688 0.444) 5.234 6.008 ( 4.988 4.988 1.964) 7.323 6.077 ( 1.139 1.139 5.556) 5.785 6.182 ( 0.383 0.383 -7.330) 7.350 6.186 ( -0.457 -0.457 2.584) 2.664 6.335 ( 7.895 7.895 1.157) 11.225 6.637 ( 16.235 16.235 -1.828) 23.032 6.951 ( 2.591 2.591 -2.106) 4.227 7.181 ( 5.446 5.446 -2.284) 8.033 7.548 ( 14.810 14.810 -5.736) 21.715 8.083 ( 12.059 12.059 3.500) 17.410 8.239 ( 17.178 17.178 6.352) 25.110 8.517 ( 9.872 9.872 -1.073) 14.002 9.090 ( -7.741 -7.741 3.171) 11.398 9.443 ( 1.635 1.635 -5.541) 6.004 9.486 ( -7.958 -7.958 7.523) 13.537 9.789 ( 0.779 0.779 -0.530) 1.223 10.049 ( -4.547 -4.547 -8.571) 10.715 10.571 ( 2.375 2.375 -1.441) 3.655 10.850 ( -0.999 -0.999 6.993) 7.134 11.086 ( -4.766 -4.766 0.342) 6.749 11.180 ( -6.197 -6.197 0.115) 8.765 11.228 ( -8.759 -8.759 -3.835) 12.968 11.584 ( -13.033 -13.033 -0.118) 18.431 12.864 ( -0.480 -0.480 -1.603) 1.740 13.571 ( -8.435 -8.435 1.231) 11.992 ======================= Grid point 87 (46/90) ======================= q-point: (-0.10 -0.10 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 3.564 3.564 -3.373) 6.065 2.364 ( 4.026 4.026 -2.908) 6.393 2.876 ( 3.548 3.548 1.591) 5.264 3.150 ( -9.741 -9.741 2.637) 14.027 3.509 ( 4.109 4.109 -9.926) 11.501 3.698 ( -2.055 -2.055 -14.315) 14.607 3.997 ( 6.869 6.869 -2.234) 9.969 4.283 ( -5.851 -5.851 -2.633) 8.684 5.559 ( 0.967 0.967 7.657) 7.779 5.581 ( 4.451 4.451 4.994) 8.035 5.924 ( -2.064 -2.064 -7.875) 8.399 5.947 ( 0.421 0.421 -3.823) 3.869 6.127 ( 0.918 0.918 8.535) 8.634 6.162 ( -0.849 -0.849 8.704) 8.787 6.379 ( 6.319 6.319 3.158) 9.478 6.556 ( -0.458 -0.458 10.017) 10.038 7.103 ( 6.031 6.031 -14.142) 16.515 7.272 ( -0.295 -0.295 -7.296) 7.308 7.478 ( 20.494 20.494 4.830) 29.382 8.073 ( 10.282 10.282 -0.613) 14.554 8.281 ( -16.524 -16.524 7.126) 24.431 8.363 ( -0.984 -0.984 1.837) 2.304 8.772 ( 8.273 8.273 4.349) 12.483 9.095 ( -8.575 -8.575 5.320) 13.242 9.374 ( 17.121 17.121 -4.850) 24.694 9.655 ( 5.791 5.791 -2.846) 8.670 9.768 ( -1.073 -1.073 -2.096) 2.587 9.917 ( -6.187 -6.187 -6.494) 10.896 10.682 ( 2.310 2.310 2.892) 4.363 10.788 ( -1.770 -1.770 6.319) 6.796 10.879 ( -6.261 -6.261 1.744) 9.024 10.896 ( -4.084 -4.084 0.226) 5.780 10.953 ( -2.096 -2.096 -4.976) 5.792 11.110 ( -8.344 -8.344 -4.247) 12.542 12.944 ( 4.543 4.543 0.027) 6.424 13.218 ( -8.172 -8.172 0.994) 11.600 ======================= Grid point 92 (47/90) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 0.000 17.311 0.000) 17.311 0.986 ( 0.000 23.885 0.000) 23.885 1.628 ( 0.000 27.333 0.000) 27.333 1.898 ( 0.000 39.027 0.000) 39.027 3.831 ( -0.000 -9.975 -0.000) 9.975 4.037 ( -0.000 -3.376 -0.000) 3.376 4.241 ( -0.000 -5.002 -0.000) 5.002 4.250 ( -0.000 -5.625 -0.000) 5.625 4.738 ( 0.000 1.215 0.000) 1.215 5.038 ( 0.000 12.235 0.000) 12.235 5.635 ( 0.000 23.900 0.000) 23.900 5.678 ( 0.000 2.599 0.000) 2.599 5.923 ( 0.000 2.005 0.000) 2.005 6.019 ( -0.000 -0.162 -0.000) 0.162 6.152 ( 0.000 23.033 0.000) 23.033 6.263 ( 0.000 11.066 0.000) 11.066 6.385 ( -0.000 -2.661 -0.000) 2.661 6.419 ( 0.000 1.654 0.000) 1.654 6.554 ( -0.000 -5.331 -0.000) 5.331 6.587 ( 0.000 15.487 0.000) 15.487 7.375 ( -0.000 -0.773 -0.000) 0.773 7.427 ( -0.000 -2.791 -0.000) 2.791 7.700 ( 0.000 11.429 0.000) 11.429 9.251 ( -0.000 -2.496 -0.000) 2.496 9.432 ( 0.000 17.012 0.000) 17.012 9.793 ( -0.000 -10.055 -0.000) 10.055 10.237 ( -0.000 -11.940 -0.000) 11.940 10.328 ( -0.000 -7.899 -0.000) 7.899 10.614 ( 0.000 5.345 0.000) 5.345 10.989 ( -0.000 -1.098 -0.000) 1.098 11.187 ( -0.000 -11.471 -0.000) 11.471 11.573 ( 0.000 5.388 0.000) 5.388 11.581 ( -0.000 -14.097 -0.000) 14.097 12.308 ( -0.000 -5.780 -0.000) 5.780 13.051 ( 0.000 3.452 0.000) 3.452 14.044 ( -0.000 -5.909 -0.000) 5.909 ======================= Grid point 93 (48/90) ======================= q-point: ( 0.11 -0.11 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 20.829 11.936 -0.000) 24.006 1.543 ( 6.442 21.766 0.000) 22.699 2.315 ( 15.469 20.267 0.000) 25.496 2.582 ( 3.148 21.984 0.000) 22.208 3.554 ( -5.112 -8.210 -0.000) 9.671 3.946 ( 0.822 -10.024 -0.000) 10.058 4.090 ( -3.598 -0.508 0.000) 3.634 4.394 ( 16.440 -0.679 -0.000) 16.454 4.713 ( -5.282 1.217 0.000) 5.420 5.454 ( 16.834 7.133 -0.000) 18.283 5.781 ( 0.665 3.296 0.000) 3.362 5.885 ( -4.198 6.674 0.000) 7.884 5.931 ( -1.473 0.701 0.000) 1.631 6.055 ( 0.226 12.664 0.000) 12.666 6.186 ( -3.240 -14.120 -0.000) 14.487 6.244 ( -3.361 -4.119 -0.000) 5.317 6.632 ( -4.405 17.215 0.000) 17.770 6.699 ( 13.407 6.630 -0.000) 14.957 6.789 ( 5.504 -2.273 -0.000) 5.954 6.854 ( 11.416 24.103 0.000) 26.670 7.613 ( 9.750 14.584 0.000) 17.543 7.668 ( 20.600 3.424 -0.000) 20.882 7.966 ( 0.637 14.093 0.000) 14.107 9.183 ( -0.786 -2.924 -0.000) 3.027 9.472 ( -3.703 -16.968 -0.000) 17.367 9.836 ( -2.257 24.090 0.000) 24.195 9.962 ( 0.438 -15.549 -0.000) 15.555 10.109 ( -5.804 -6.608 -0.000) 8.795 10.689 ( -4.432 6.590 0.000) 7.942 10.945 ( -0.990 -1.939 -0.000) 2.178 10.958 ( 2.967 -13.216 -0.000) 13.545 11.250 ( 1.642 -19.706 -0.000) 19.774 11.627 ( -6.488 6.169 0.000) 8.953 12.108 ( -6.937 -6.889 0.000) 9.777 13.047 ( -6.423 3.817 0.000) 7.471 13.868 ( -4.154 -6.746 -0.000) 7.923 ======================= Grid point 94 (49/90) ======================= q-point: ( 0.11 -0.11 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 16.610 8.127 -0.000) 18.491 2.090 ( 6.293 16.884 0.000) 18.019 2.770 ( 2.172 4.074 0.000) 4.617 3.159 ( 16.186 16.797 0.000) 23.326 3.339 ( -2.268 -5.377 -0.000) 5.836 3.630 ( -7.020 -11.745 -0.000) 13.683 4.035 ( -5.394 2.674 0.000) 6.021 4.575 ( -8.870 -0.100 0.000) 8.871 4.865 ( 25.602 2.098 -0.000) 25.688 5.762 ( 12.841 -5.027 -0.000) 13.790 5.804 ( -3.727 -11.831 -0.000) 12.405 5.813 ( 1.976 -0.758 -0.000) 2.116 5.962 ( -1.040 -4.519 -0.000) 4.637 6.078 ( 6.861 1.933 -0.000) 7.128 6.111 ( 0.793 -0.703 -0.000) 1.060 6.460 ( 12.023 19.116 0.000) 22.583 6.599 ( 6.354 -19.935 -0.000) 20.923 7.044 ( -0.855 25.295 0.000) 25.309 7.199 ( 10.379 9.251 -0.000) 13.903 7.456 ( 15.879 7.320 -0.000) 17.485 8.120 ( 9.846 7.590 -0.000) 12.432 8.325 ( 20.661 15.365 -0.000) 25.748 8.336 ( 10.316 8.859 -0.000) 13.598 8.998 ( -4.880 -15.736 -0.000) 16.475 9.114 ( 1.423 -3.871 -0.000) 4.124 9.610 ( -4.792 -13.138 -0.000) 13.985 9.851 ( -5.894 -6.414 -0.000) 8.711 10.269 ( -8.227 23.185 0.000) 24.602 10.714 ( -3.828 3.423 0.000) 5.135 10.783 ( 2.711 -17.272 -0.000) 17.484 10.800 ( 2.464 -5.204 -0.000) 5.757 10.950 ( -0.113 -5.414 -0.000) 5.416 11.555 ( -12.952 6.194 0.000) 14.357 11.744 ( -14.010 -6.789 0.000) 15.568 12.999 ( -6.427 5.755 0.000) 8.627 13.605 ( -8.241 -6.019 0.000) 10.205 ======================= Grid point 95 (50/90) ======================= q-point: ( 0.11 -0.11 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 6.140 5.366 -0.000) 8.154 2.409 ( -0.249 6.238 0.000) 6.243 2.848 ( 4.121 1.287 -0.000) 4.317 3.083 ( -4.925 -11.772 -0.000) 12.761 3.484 ( 0.658 6.272 0.000) 6.307 3.626 ( -1.596 5.173 0.000) 5.414 4.040 ( 3.047 7.065 0.000) 7.694 4.344 ( -10.568 -3.221 0.000) 11.048 5.416 ( 21.514 -0.834 -0.000) 21.530 5.653 ( 6.843 -1.959 -0.000) 7.118 5.691 ( -1.059 -11.153 -0.000) 11.204 5.848 ( 0.357 -4.738 -0.000) 4.751 5.943 ( 16.115 -6.190 -0.000) 17.263 6.158 ( 2.229 -2.495 -0.000) 3.345 6.169 ( 3.305 -1.447 -0.000) 3.608 6.253 ( 7.596 -24.506 -0.000) 25.656 7.191 ( 15.654 16.994 0.000) 23.105 7.453 ( -3.480 7.160 0.000) 7.961 7.511 ( 4.014 16.007 0.000) 16.503 7.902 ( 20.457 1.397 -0.000) 20.504 8.077 ( -4.995 -22.801 -0.000) 23.341 8.284 ( 1.505 -13.902 -0.000) 13.983 8.996 ( 5.137 18.546 0.000) 19.244 9.097 ( 10.959 1.460 -0.000) 11.056 9.121 ( 13.559 -7.183 -0.000) 15.344 9.341 ( -4.136 1.631 0.000) 4.446 9.617 ( 1.008 -6.878 -0.000) 6.952 10.023 ( -10.282 -19.036 -0.000) 21.636 10.706 ( 0.758 1.701 0.000) 1.862 10.777 ( -1.359 1.151 0.000) 1.781 10.892 ( 0.936 8.696 0.000) 8.746 10.955 ( -2.595 11.707 0.000) 11.991 11.316 ( -15.465 -1.571 0.000) 15.545 11.352 ( -17.903 5.740 0.000) 18.801 13.067 ( -1.501 9.286 0.000) 9.407 13.303 ( -10.602 -3.502 0.000) 11.166 ======================= Grid point 101 (51/90) ======================= q-point: ( 0.32 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.000 8.826 6.696) 11.079 1.965 ( 0.000 16.775 2.504) 16.961 2.590 ( 0.000 11.829 5.908) 13.222 2.970 ( 0.000 7.913 10.708) 13.315 3.460 ( 0.000 -7.788 4.691) 9.091 3.682 ( -0.000 -8.461 -2.994) 8.975 4.141 ( 0.000 -1.767 11.078) 11.218 4.280 ( -0.000 7.226 -13.700) 15.489 4.890 ( 0.000 6.535 6.113) 8.949 5.295 ( -0.000 -0.130 -3.564) 3.566 5.757 ( -0.000 -10.784 -6.768) 12.732 5.844 ( -0.000 5.875 -3.757) 6.974 6.006 ( 0.000 -9.945 5.539) 11.383 6.078 ( 0.000 6.674 0.925) 6.738 6.123 ( -0.000 -2.160 -2.816) 3.549 6.360 ( -0.000 -15.787 -7.338) 17.409 6.398 ( 0.000 -2.289 13.730) 13.920 6.748 ( -0.000 9.613 -1.852) 9.790 6.953 ( 0.000 -1.139 4.304) 4.452 7.107 ( -0.000 21.829 -7.454) 23.067 7.778 ( -0.000 10.491 -2.925) 10.891 7.820 ( 0.000 24.712 2.220) 24.811 8.222 ( 0.000 10.234 1.137) 10.297 9.088 ( -0.000 -6.920 -5.110) 8.602 9.090 ( -0.000 -16.849 -3.507) 17.210 9.771 ( 0.000 -9.349 13.037) 16.043 10.014 ( -0.000 -3.721 -4.581) 5.902 10.411 ( 0.000 25.458 0.778) 25.470 10.637 ( -0.000 -6.634 -6.262) 9.123 10.776 ( -0.000 -14.450 1.439) 14.521 10.905 ( 0.000 -3.767 3.493) 5.137 10.923 ( -0.000 -2.387 0.312) 2.408 11.828 ( 0.000 6.229 -0.135) 6.230 12.040 ( -0.000 -6.770 0.856) 6.824 13.159 ( -0.000 2.850 -3.490) 4.506 13.813 ( 0.000 -3.922 1.655) 4.257 ======================= Grid point 102 (52/90) ======================= q-point: ( 0.32 -0.12 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 16.550 3.952 1.790) 17.109 2.274 ( 1.562 9.703 -7.117) 12.134 2.953 ( 5.700 6.134 7.508) 11.247 3.103 ( 11.382 4.269 2.547) 12.420 3.289 ( -2.849 -8.053 6.297) 10.612 3.535 ( 3.180 -3.762 5.931) 7.710 4.143 ( -2.244 0.515 2.801) 3.626 4.429 ( 7.881 -0.494 -9.186) 12.113 4.966 ( -6.197 5.071 11.362) 13.900 5.329 ( 6.536 -5.876 -5.154) 10.189 5.475 ( 0.678 -10.583 -6.294) 12.332 5.775 ( 1.113 -15.488 3.937) 16.020 5.802 ( 2.993 -15.258 0.626) 15.561 5.993 ( -1.931 -8.642 3.115) 9.388 6.145 ( 2.444 -0.468 0.431) 2.525 6.189 ( -2.232 3.182 2.771) 4.774 6.503 ( 9.909 7.726 0.841) 12.593 6.969 ( 16.816 -5.244 -1.829) 17.710 7.164 ( 8.017 9.209 -1.125) 12.261 7.538 ( 0.797 16.113 -9.031) 18.489 7.906 ( 9.213 -7.166 -2.487) 11.934 8.191 ( -1.591 -10.766 -0.157) 10.884 8.331 ( 8.332 4.593 -8.955) 13.066 8.890 ( -2.300 5.062 -0.832) 5.622 9.026 ( -0.594 6.013 -4.112) 7.309 9.641 ( 0.031 -4.432 20.387) 20.863 9.884 ( -5.208 -2.894 -2.731) 6.554 10.276 ( -1.177 -24.498 3.736) 24.810 10.621 ( 1.241 3.327 -6.456) 7.368 10.878 ( -1.117 2.975 1.979) 3.743 10.903 ( -2.822 4.479 -1.585) 5.526 10.994 ( 0.102 20.517 0.167) 20.518 11.792 ( -6.612 -5.081 -1.310) 8.441 11.923 ( -6.901 4.859 2.053) 8.686 13.193 ( -4.015 5.383 -5.142) 8.457 13.707 ( -5.831 -0.418 2.880) 6.517 ======================= Grid point 103 (53/90) ======================= q-point: (-0.68 -0.12 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 15.031 1.441 -4.866) 15.864 2.375 ( 1.463 -3.571 -10.043) 10.759 2.900 ( -3.397 -5.122 2.500) 6.635 3.102 ( -4.075 1.358 11.956) 12.705 3.567 ( 12.077 5.947 2.176) 13.637 3.803 ( 10.453 4.297 7.559) 13.597 4.006 ( 1.310 -0.663 -2.936) 3.283 4.452 ( -4.934 -10.843 -0.585) 11.928 4.953 ( 11.616 -3.573 6.902) 13.976 5.199 ( 4.680 -16.436 -7.221) 18.552 5.382 ( 10.361 -10.292 -1.044) 14.641 5.543 ( 8.063 -13.071 2.390) 15.542 5.672 ( 4.006 -7.358 6.342) 10.508 5.723 ( -0.488 -9.253 4.582) 10.336 6.193 ( -1.054 2.979 -0.266) 3.171 6.253 ( -0.081 2.620 2.597) 3.690 6.995 ( 18.107 8.683 -2.672) 20.259 7.214 ( 19.098 -9.645 -4.355) 21.834 7.434 ( 11.849 -5.563 0.161) 13.092 7.600 ( -3.449 -13.175 -8.202) 15.898 7.750 ( 1.619 -12.805 -4.715) 13.741 8.057 ( 4.448 1.413 4.502) 6.484 8.400 ( 6.626 -7.555 -25.182) 27.113 9.142 ( 6.977 9.922 1.644) 12.240 9.315 ( 0.573 15.587 0.118) 15.598 9.521 ( -3.893 -4.452 14.478) 15.640 9.693 ( -10.195 -2.598 1.259) 10.596 9.786 ( -0.070 -15.348 12.841) 20.011 10.715 ( -1.175 3.351 -6.140) 7.093 10.831 ( -1.559 -0.794 -1.808) 2.516 11.043 ( 2.882 9.664 0.823) 10.118 11.319 ( -7.667 5.469 0.787) 9.451 11.596 ( -6.914 10.066 -1.985) 12.372 11.827 ( -13.841 6.122 1.145) 15.178 13.240 ( -4.850 7.541 -7.489) 11.682 13.574 ( -9.190 3.916 5.031) 11.185 ======================= Grid point 110 (54/90) ======================= q-point: (-0.47 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.537 ( -0.000 -4.685 -5.949) 7.572 2.088 ( -0.000 -5.760 -14.058) 15.192 2.771 ( -0.000 -0.073 -6.922) 6.922 3.122 ( -0.000 -5.950 -0.830) 6.007 3.497 ( 0.000 -3.666 8.841) 9.571 3.592 ( 0.000 -1.081 11.059) 11.112 3.967 ( -0.000 0.737 -12.674) 12.695 4.392 ( 0.000 -0.794 9.142) 9.177 4.921 ( -0.000 -23.852 -1.075) 23.876 4.992 ( -0.000 -7.517 -8.583) 11.410 5.378 ( 0.000 -6.114 9.391) 11.206 5.427 ( 0.000 -7.041 13.740) 15.439 5.850 ( 0.000 -5.412 10.649) 11.945 6.001 ( 0.000 -4.868 10.324) 11.414 6.138 ( -0.000 2.406 -2.484) 3.459 6.368 ( -0.000 1.497 -0.572) 1.602 6.424 ( 0.000 -0.707 0.337) 0.783 6.612 ( -0.000 -2.663 -4.232) 5.000 7.159 ( -0.000 -6.918 0.040) 6.918 7.443 ( -0.000 2.828 -15.818) 16.069 7.490 ( -0.000 -7.463 -10.727) 13.068 7.768 ( -0.000 -13.308 -16.059) 20.856 7.957 ( -0.000 -11.738 -2.647) 12.033 9.187 ( 0.000 12.211 6.177) 13.684 9.314 ( 0.000 16.367 -1.266) 16.416 9.830 ( 0.000 -9.096 4.989) 10.374 9.955 ( -0.000 -11.652 0.797) 11.680 10.017 ( 0.000 3.208 17.293) 17.588 10.567 ( -0.000 4.476 -5.079) 6.769 10.865 ( -0.000 -3.274 -4.188) 5.316 11.001 ( 0.000 7.160 1.930) 7.416 11.447 ( 0.000 18.145 -1.996) 18.254 11.728 ( -0.000 -3.233 -2.151) 3.883 12.149 ( 0.000 6.014 1.677) 6.243 13.238 ( -0.000 6.868 -6.519) 9.469 13.876 ( 0.000 3.980 3.056) 5.018 ======================= Grid point 111 (55/90) ======================= q-point: (-0.47 -0.13 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 15.775 -4.626 -12.355) 20.564 1.895 ( 1.983 -14.567 -15.552) 21.400 2.912 ( 0.002 -3.060 -6.081) 6.807 3.004 ( 17.528 -7.111 -15.627) 24.536 3.452 ( 2.123 -1.867 14.324) 14.600 3.541 ( 2.998 -8.553 -4.866) 10.287 4.018 ( 0.044 3.329 5.449) 6.385 4.267 ( 3.186 -20.045 7.001) 21.471 4.618 ( 8.557 -3.692 10.430) 13.987 4.897 ( 5.114 -5.856 -4.418) 8.942 5.136 ( -1.729 -12.919 11.454) 17.352 5.412 ( 4.702 -1.022 9.103) 10.296 5.630 ( -0.482 -10.205 10.472) 14.630 5.932 ( -7.376 4.989 9.560) 13.064 6.207 ( 1.682 0.633 -3.675) 4.091 6.321 ( 0.415 1.159 0.100) 1.235 6.561 ( 13.151 -9.352 -1.475) 16.204 6.679 ( 10.290 -8.308 -6.755) 14.851 6.972 ( 8.544 -8.127 1.168) 11.850 7.270 ( -1.951 -12.892 -2.517) 13.279 7.425 ( 6.283 -8.515 -23.111) 25.418 7.633 ( -4.817 2.560 -13.337) 14.410 7.967 ( 8.208 -1.060 -6.203) 10.343 9.377 ( -0.316 5.804 5.555) 8.040 9.505 ( -4.587 -1.244 0.871) 4.832 9.627 ( 0.673 4.050 0.644) 4.156 9.819 ( -4.598 -1.438 0.190) 4.821 10.112 ( 0.574 3.487 22.834) 23.106 10.644 ( 1.484 2.303 -5.046) 5.742 10.753 ( -2.749 -3.668 -5.428) 7.105 11.212 ( 2.482 9.429 1.474) 9.861 11.467 ( -5.338 -4.485 1.385) 7.108 11.865 ( -2.470 11.695 -5.811) 13.290 12.205 ( -6.552 6.707 1.645) 9.519 13.367 ( -5.496 9.980 -8.583) 14.264 13.913 ( -4.996 5.071 3.730) 8.036 ======================= Grid point 116 (56/90) ======================= q-point: ( 0.53 -0.13 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -8.900 8.900 4.563) 13.388 2.201 ( -8.534 8.534 6.983) 13.944 2.818 ( -0.991 0.991 3.313) 3.597 3.446 ( 8.086 -8.086 -9.985) 15.182 3.604 ( -1.147 1.147 7.903) 8.068 3.734 ( -12.754 12.754 17.991) 25.475 4.081 ( 2.590 -2.590 6.948) 7.854 4.497 ( 3.651 -3.651 -1.830) 5.478 5.113 ( -12.575 12.575 -1.778) 17.873 5.369 ( -0.246 0.246 -10.222) 10.227 5.818 ( -3.287 3.287 -1.531) 4.894 5.922 ( -1.069 1.069 -17.020) 17.087 5.930 ( -0.339 0.339 -7.826) 7.841 5.948 ( -10.347 10.347 -4.399) 15.279 6.298 ( -5.653 5.653 2.078) 8.260 6.385 ( -2.864 2.864 0.533) 4.085 6.753 ( -1.436 1.436 11.430) 11.609 7.065 ( -7.309 7.309 9.673) 14.157 7.255 ( -7.392 7.392 5.637) 11.877 7.673 ( -12.417 12.417 6.810) 18.835 7.995 ( -13.129 13.129 -5.400) 19.336 8.160 ( -18.136 18.136 -1.249) 25.678 8.450 ( -2.646 2.646 -7.333) 8.233 9.099 ( 2.121 -2.121 3.650) 4.724 9.380 ( 8.455 -8.455 -3.406) 12.433 9.504 ( -0.857 0.857 0.820) 1.463 9.753 ( -1.288 1.288 -3.822) 4.233 10.207 ( 2.582 -2.582 5.883) 6.924 10.634 ( -1.642 1.642 5.198) 5.693 10.674 ( 0.584 -0.584 -10.200) 10.234 11.077 ( 4.721 -4.721 -0.634) 6.706 11.175 ( 7.018 -7.018 -0.440) 9.935 11.309 ( 9.116 -9.116 4.226) 13.567 11.582 ( 11.800 -11.800 -0.397) 16.693 12.915 ( 1.695 -1.695 3.896) 4.574 13.536 ( 8.339 -8.339 -2.397) 12.034 ======================= Grid point 119 (57/90) ======================= q-point: (-0.26 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( -0.000 -6.499 -20.382) 21.393 1.172 ( -0.000 -19.991 -18.588) 27.297 2.074 ( -0.000 -15.536 -30.020) 33.802 2.194 ( -0.000 -11.364 -45.097) 46.507 3.643 ( 0.000 0.402 17.993) 17.997 3.663 ( 0.000 -0.122 15.972) 15.972 4.045 ( 0.000 -12.182 12.974) 17.797 4.295 ( 0.000 8.631 4.805) 9.878 4.724 ( 0.000 1.413 9.850) 9.951 4.765 ( -0.000 0.830 -1.493) 1.708 4.989 ( 0.000 -18.538 9.352) 20.764 5.568 ( 0.000 2.872 8.134) 8.626 5.679 ( 0.000 -5.896 10.600) 12.129 5.926 ( -0.000 -7.672 -7.352) 10.626 6.080 ( -0.000 -11.629 -16.052) 19.821 6.261 ( -0.000 0.186 -2.920) 2.926 6.272 ( -0.000 0.526 -0.340) 0.626 6.471 ( -0.000 -10.223 -15.507) 18.574 6.504 ( 0.000 2.378 9.548) 9.839 7.120 ( 0.000 0.623 8.874) 8.896 7.192 ( 0.000 -5.095 6.846) 8.534 7.624 ( -0.000 4.881 -15.379) 16.135 7.660 ( -0.000 3.564 -7.400) 8.213 9.376 ( -0.000 -1.695 -3.568) 3.950 9.564 ( -0.000 2.847 -9.774) 10.181 9.748 ( 0.000 -1.430 7.612) 7.745 9.801 ( 0.000 -5.723 4.675) 7.390 10.495 ( 0.000 6.951 0.433) 6.965 10.612 ( -0.000 -2.797 -4.510) 5.307 10.682 ( 0.000 -1.114 13.209) 13.256 11.366 ( 0.000 5.722 0.749) 5.771 11.457 ( 0.000 -3.041 0.766) 3.136 11.952 ( -0.000 5.280 -5.885) 7.906 12.406 ( 0.000 4.115 0.660) 4.167 13.536 ( -0.000 14.142 -8.287) 16.392 14.104 ( 0.000 3.128 2.131) 3.785 ======================= Grid point 123 (58/90) ======================= q-point: (-0.26 -0.14 0.59) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 5.451 7.010 -1.332) 8.980 2.308 ( 2.968 10.061 -3.489) 11.055 2.885 ( 4.752 -3.790 -3.524) 7.026 3.260 ( -9.262 -8.339 5.969) 13.819 3.638 ( 2.551 1.286 -7.625) 8.142 3.910 ( 2.769 5.386 -0.819) 6.111 4.014 ( -0.275 4.877 -14.825) 15.609 4.473 ( 0.178 -9.173 -0.879) 9.217 5.291 ( 3.788 14.964 1.294) 15.490 5.391 ( 2.706 4.379 4.616) 6.914 5.758 ( -8.566 8.210 11.497) 16.521 5.885 ( 2.795 3.524 2.034) 4.937 5.977 ( -2.063 1.017 5.668) 6.117 6.156 ( 4.786 -3.255 0.343) 5.798 6.337 ( -0.082 0.208 -8.213) 8.216 6.460 ( 4.388 -0.260 5.788) 7.268 6.874 ( 5.264 22.646 1.085) 23.275 7.041 ( -1.945 13.432 -5.041) 14.478 7.548 ( 17.064 1.902 -9.551) 19.647 7.875 ( 6.208 12.519 -2.945) 14.280 8.174 ( -2.364 4.937 6.158) 8.239 8.376 ( -3.504 -1.497 6.460) 7.501 8.533 ( 17.243 9.004 1.149) 19.486 9.040 ( -18.082 8.658 3.426) 20.338 9.138 ( 4.730 12.396 -4.204) 13.918 9.508 ( -2.528 -2.710 0.821) 3.796 9.949 ( 8.267 -6.933 -2.136) 10.999 10.198 ( 4.838 -7.556 -4.765) 10.159 10.634 ( -3.950 1.021 5.523) 6.866 10.650 ( -1.754 1.301 -0.052) 2.184 10.909 ( -5.039 -0.327 -0.190) 5.053 10.975 ( -10.233 -0.803 -0.679) 10.287 11.235 ( 1.047 -16.370 -0.932) 16.429 11.441 ( -3.018 -16.335 -0.727) 16.628 12.917 ( 1.595 -0.712 -1.260) 2.154 13.393 ( -4.861 -10.649 1.250) 11.773 ======================= Grid point 124 (59/90) ======================= q-point: ( 0.74 -0.14 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( -3.913 3.913 -1.873) 5.842 2.487 ( -0.144 0.144 0.654) 0.685 2.909 ( -1.465 1.465 2.601) 3.325 3.014 ( 4.179 -4.179 -3.066) 6.659 3.738 ( -0.818 0.818 -0.298) 1.195 3.810 ( 2.152 -2.152 -7.651) 8.234 4.263 ( 1.529 -1.529 -8.592) 8.860 4.268 ( 1.635 -1.635 -0.331) 2.336 5.508 ( -4.730 4.730 -0.963) 6.758 5.579 ( -2.937 2.937 1.052) 4.285 5.698 ( -7.237 7.237 5.809) 11.769 5.906 ( -0.771 0.771 8.546) 8.615 5.989 ( -2.568 2.568 0.153) 3.634 6.077 ( 1.044 -1.044 -3.276) 3.594 6.401 ( -1.116 1.116 -3.359) 3.711 6.470 ( 2.240 -2.240 7.381) 8.033 7.128 ( -14.835 14.835 -9.379) 22.981 7.592 ( -4.061 4.061 6.623) 8.766 7.668 ( -4.802 4.802 9.845) 11.960 7.835 ( 11.133 -11.133 -8.700) 17.988 8.176 ( -4.143 4.143 2.309) 6.297 8.277 ( -2.125 2.125 -1.884) 3.547 8.753 ( -6.152 6.152 4.910) 9.990 8.988 ( 7.405 -7.405 1.145) 10.535 9.478 ( -14.187 14.187 -0.670) 20.075 9.698 ( -6.248 6.248 -0.443) 8.848 9.772 ( -2.521 2.521 -5.065) 6.195 10.046 ( 9.194 -9.194 -3.269) 13.407 10.560 ( -2.307 2.307 -0.378) 3.284 10.744 ( 3.489 -3.489 5.868) 7.667 10.863 ( 4.144 -4.144 0.025) 5.861 10.878 ( 3.487 -3.487 -0.676) 4.978 11.032 ( 2.994 -2.994 -1.941) 4.657 11.177 ( 7.589 -7.589 -1.188) 10.798 12.983 ( -1.983 1.983 2.434) 3.714 13.168 ( 6.584 -6.584 -1.425) 9.420 ======================= Grid point 138 (60/90) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 14.406 0.000) 14.406 1.474 ( 0.000 23.274 0.000) 23.274 2.132 ( 0.000 21.549 0.000) 21.549 2.556 ( 0.000 23.457 0.000) 23.457 3.618 ( -0.000 -10.256 -0.000) 10.256 3.921 ( -0.000 -7.913 -0.000) 7.913 4.120 ( -0.000 -5.903 -0.000) 5.903 4.228 ( 0.000 4.738 0.000) 4.738 4.772 ( 0.000 2.021 0.000) 2.021 5.269 ( 0.000 7.819 0.000) 7.819 5.761 ( 0.000 5.363 0.000) 5.363 5.939 ( 0.000 2.670 0.000) 2.670 5.984 ( -0.000 -3.345 -0.000) 3.345 6.054 ( 0.000 13.914 0.000) 13.914 6.227 ( -0.000 -14.166 -0.000) 14.166 6.306 ( -0.000 -5.109 -0.000) 5.109 6.495 ( 0.000 11.485 0.000) 11.485 6.694 ( 0.000 23.134 0.000) 23.134 6.723 ( 0.000 17.556 0.000) 17.556 6.739 ( -0.000 -4.078 -0.000) 4.078 7.422 ( 0.000 5.578 0.000) 5.578 7.508 ( 0.000 14.581 0.000) 14.581 7.963 ( 0.000 13.391 0.000) 13.391 9.197 ( -0.000 -2.521 -0.000) 2.521 9.511 ( -0.000 -17.028 -0.000) 17.028 9.858 ( 0.000 23.968 0.000) 23.968 9.949 ( -0.000 -15.552 -0.000) 15.552 10.177 ( -0.000 -6.422 -0.000) 6.422 10.738 ( 0.000 6.350 0.000) 6.350 10.925 ( -0.000 -13.076 -0.000) 13.076 10.960 ( -0.000 -1.731 -0.000) 1.731 11.227 ( -0.000 -20.014 -0.000) 20.014 11.694 ( 0.000 6.297 0.000) 6.297 12.178 ( -0.000 -6.782 -0.000) 6.782 13.123 ( 0.000 3.554 0.000) 3.554 13.912 ( -0.000 -6.490 -0.000) 6.490 ======================= Grid point 139 (61/90) ======================= q-point: ( 0.17 -0.17 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 18.695 9.188 -0.000) 20.830 1.981 ( 3.899 20.428 0.000) 20.797 2.667 ( 10.000 13.352 0.000) 16.682 2.891 ( 5.599 9.829 0.000) 11.312 3.390 ( -2.292 -7.756 -0.000) 8.088 3.713 ( -1.331 -12.065 -0.000) 12.138 4.087 ( 2.103 -0.417 -0.000) 2.144 4.483 ( 8.793 8.441 -0.000) 12.189 4.743 ( -6.642 1.583 0.000) 6.828 5.468 ( 12.793 -3.648 -0.000) 13.303 5.815 ( -2.353 -1.958 0.000) 3.061 5.868 ( -1.777 -15.924 -0.000) 16.023 5.937 ( 2.641 0.513 -0.000) 2.691 6.031 ( -1.809 7.609 0.000) 7.821 6.136 ( -2.471 -5.803 -0.000) 6.307 6.295 ( 4.909 9.783 0.000) 10.946 6.489 ( 4.052 -20.069 -0.000) 20.474 6.933 ( 12.962 11.106 -0.000) 17.069 7.009 ( 6.583 10.936 0.000) 12.765 7.208 ( 5.088 15.599 0.000) 16.408 7.907 ( 8.794 9.857 0.000) 13.210 7.948 ( 13.837 23.324 0.000) 27.120 8.226 ( 1.887 9.087 0.000) 9.281 9.090 ( -3.427 -18.039 -0.000) 18.362 9.135 ( -1.941 -1.322 0.000) 2.349 9.631 ( 0.844 -15.890 -0.000) 15.913 9.995 ( -6.221 -4.475 0.000) 7.663 10.380 ( -2.553 27.856 0.000) 27.972 10.725 ( 2.090 -7.510 -0.000) 7.796 10.756 ( -0.280 -22.641 -0.000) 22.643 10.823 ( -3.459 5.689 0.000) 6.658 10.937 ( 1.207 -3.909 -0.000) 4.091 11.760 ( -6.752 6.655 0.000) 9.481 11.960 ( -6.895 -7.402 -0.000) 10.116 13.136 ( -5.770 4.806 0.000) 7.510 13.742 ( -4.766 -5.066 -0.000) 6.956 ======================= Grid point 140 (62/90) ======================= q-point: ( 0.17 -0.17 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( 16.259 5.601 -0.000) 17.197 2.395 ( 1.412 11.640 0.000) 11.725 2.817 ( -0.638 1.560 0.000) 1.685 3.172 ( -3.475 -10.808 -0.000) 11.353 3.471 ( 16.214 13.422 -0.000) 21.049 3.486 ( -0.341 -1.454 -0.000) 1.493 4.069 ( -4.185 0.147 0.000) 4.188 4.569 ( -10.920 -1.047 0.000) 10.970 4.900 ( 22.758 0.421 -0.000) 22.762 5.563 ( 3.111 -9.952 -0.000) 10.427 5.658 ( 12.687 -5.597 -0.000) 13.867 5.694 ( 0.731 -11.819 -0.000) 11.842 5.833 ( 0.519 -7.004 -0.000) 7.024 6.058 ( 6.434 -21.734 -0.000) 22.666 6.127 ( 0.344 3.137 0.000) 3.156 6.170 ( 1.236 -3.526 -0.000) 3.737 6.790 ( 17.996 13.171 -0.000) 22.301 7.383 ( 8.969 7.684 -0.000) 11.810 7.433 ( 23.550 -3.084 -0.000) 23.751 7.563 ( -4.180 19.178 0.000) 19.628 8.100 ( 4.548 -10.170 -0.000) 11.140 8.197 ( 3.897 -19.700 -0.000) 20.082 8.694 ( 15.402 15.576 0.000) 21.905 8.915 ( 4.037 6.138 0.000) 7.347 9.096 ( -3.015 4.748 0.000) 5.624 9.356 ( 1.218 -10.711 -0.000) 10.780 9.753 ( -9.536 -3.606 0.000) 10.195 10.181 ( -4.878 -24.704 -0.000) 25.181 10.708 ( -0.110 2.857 0.000) 2.860 10.810 ( -1.908 5.976 0.000) 6.273 10.881 ( -0.575 6.250 0.000) 6.276 10.988 ( -0.640 15.790 0.000) 15.803 11.612 ( -12.423 -5.536 0.000) 13.601 11.686 ( -13.607 6.420 0.000) 15.045 13.143 ( -5.247 8.204 0.000) 9.738 13.514 ( -9.390 -2.523 0.000) 9.723 ======================= Grid point 141 (63/90) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.437 ( -2.500 -3.581 0.000) 4.367 2.437 ( 3.581 2.500 0.000) 4.367 2.893 ( -2.224 -4.501 0.000) 5.020 2.893 ( 4.501 2.224 0.000) 5.020 3.647 ( -7.925 -2.011 0.000) 8.176 3.647 ( 2.011 7.925 0.000) 8.176 4.234 ( -9.936 -7.231 0.000) 12.289 4.234 ( 7.231 9.936 0.000) 12.289 5.370 ( 3.360 -22.600 -0.000) 22.848 5.370 ( 22.600 -3.360 -0.000) 22.848 5.622 ( 2.719 -14.159 0.000) 14.418 5.622 ( 14.159 -2.719 0.000) 14.418 5.789 ( 8.140 -12.910 -0.000) 15.262 5.789 ( 12.910 -8.140 -0.000) 15.262 6.179 ( -1.478 1.239 0.000) 1.929 6.179 ( -1.239 1.478 0.000) 1.929 7.435 ( -6.304 -16.156 -0.000) 17.343 7.435 ( 16.156 6.304 -0.000) 17.343 7.678 ( 2.671 -8.997 0.000) 9.385 7.678 ( 8.997 -2.671 0.000) 9.385 7.935 ( -0.945 -12.678 0.000) 12.713 7.935 ( 12.678 0.945 0.000) 12.713 9.017 ( 4.649 -5.119 0.000) 6.915 9.017 ( 5.119 -4.649 0.000) 6.915 9.368 ( -14.407 -0.797 0.000) 14.429 9.368 ( 0.797 14.407 0.000) 14.429 9.582 ( -0.996 -15.358 0.000) 15.390 9.582 ( 15.358 0.996 0.000) 15.390 10.774 ( -2.371 1.265 0.000) 2.687 10.774 ( -1.265 2.371 0.000) 2.687 11.105 ( -10.850 -1.034 0.000) 10.899 11.105 ( 1.034 10.850 0.000) 10.899 11.477 ( -16.305 7.005 0.000) 17.746 11.477 ( -7.005 16.305 0.000) 17.746 13.279 ( -8.907 3.123 0.000) 9.439 13.279 ( -3.123 8.907 0.000) 9.439 ======================= Grid point 148 (64/90) ======================= q-point: ( 0.38 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 0.000 3.874 3.780) 5.412 2.259 ( -0.000 10.717 -7.234) 12.930 2.794 ( -0.000 7.866 -2.008) 8.119 3.062 ( 0.000 1.779 10.926) 11.070 3.322 ( 0.000 -4.578 8.768) 9.891 3.495 ( 0.000 -9.107 2.994) 9.586 4.133 ( 0.000 0.589 12.499) 12.513 4.376 ( -0.000 1.106 -20.128) 20.159 5.039 ( 0.000 6.532 9.484) 11.515 5.248 ( -0.000 -3.475 -1.503) 3.786 5.490 ( -0.000 -13.787 -3.723) 14.281 5.721 ( -0.000 -24.229 -4.245) 24.599 5.810 ( 0.000 -8.772 7.597) 11.605 6.018 ( 0.000 -8.356 3.824) 9.189 6.112 ( -0.000 -0.495 -0.322) 0.590 6.255 ( 0.000 8.852 -0.945) 8.902 6.373 ( 0.000 0.616 5.210) 5.246 6.773 ( -0.000 -5.354 -2.580) 5.944 7.065 ( 0.000 10.360 1.275) 10.438 7.539 ( -0.000 18.080 -12.380) 21.912 7.805 ( -0.000 -7.471 -3.393) 8.206 8.219 ( 0.000 -12.420 3.044) 12.788 8.232 ( -0.000 9.952 -11.040) 14.864 8.918 ( 0.000 3.067 0.539) 3.114 9.035 ( -0.000 5.571 -5.638) 7.926 9.638 ( 0.000 -3.859 20.599) 20.958 9.941 ( -0.000 -3.504 -3.332) 4.836 10.286 ( -0.000 -23.721 3.921) 24.043 10.605 ( -0.000 3.517 -6.503) 7.393 10.891 ( 0.000 -0.473 1.605) 1.673 10.935 ( -0.000 2.737 -1.140) 2.965 10.993 ( 0.000 25.156 0.161) 25.156 11.861 ( -0.000 -5.508 -1.251) 5.648 11.994 ( 0.000 5.043 2.085) 5.457 13.238 ( -0.000 4.889 -5.473) 7.339 13.769 ( 0.000 -0.136 3.060) 3.063 ======================= Grid point 149 (65/90) ======================= q-point: (-0.62 -0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 406 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 16.751 1.117 -2.197) 16.931 2.360 ( 0.238 -2.262 -13.394) 13.586 2.969 ( -1.935 -4.423 4.216) 6.410 3.155 ( 10.452 -1.486 2.377) 10.821 3.222 ( 4.029 4.731 4.962) 7.952 3.525 ( 11.090 2.329 10.896) 15.721 4.115 ( -5.296 -3.662 0.003) 6.439 4.392 ( 7.074 -2.860 -7.280) 10.546 4.918 ( -5.032 -18.597 7.759) 20.769 5.127 ( 2.604 -13.647 0.307) 13.896 5.225 ( 4.158 -10.797 -8.459) 14.332 5.370 ( 8.035 -8.336 5.932) 13.009 5.638 ( -0.112 -7.281 9.419) 11.906 5.776 ( -3.579 -9.336 6.673) 12.021 6.198 ( 1.210 3.627 -1.078) 3.972 6.270 ( -2.754 3.516 0.665) 4.515 6.660 ( 15.095 5.254 -0.076) 15.984 6.825 ( 13.776 -6.199 -2.683) 15.343 7.234 ( 7.855 -8.724 0.538) 11.751 7.652 ( -1.589 -11.596 -8.879) 14.691 7.690 ( 4.303 -5.618 -4.695) 8.493 8.001 ( 0.380 2.243 -0.140) 2.280 8.273 ( 4.803 -7.025 -28.416) 29.663 9.086 ( 0.093 10.517 3.350) 11.038 9.310 ( -0.052 16.731 2.150) 16.868 9.578 ( -1.612 -2.142 21.646) 21.811 9.763 ( -0.318 -14.420 4.379) 15.073 9.883 ( -5.357 -6.202 1.203) 8.283 10.716 ( 0.681 3.447 -7.522) 8.302 10.883 ( -2.957 -0.506 -1.025) 3.171 10.986 ( 2.464 6.749 1.848) 7.419 11.430 ( -3.283 12.557 0.183) 12.981 11.720 ( -4.642 3.237 -1.985) 5.998 12.045 ( -7.075 6.136 1.229) 9.445 13.331 ( -3.541 8.129 -6.955) 11.270 13.739 ( -6.115 3.287 4.332) 8.183 ======================= Grid point 150 (66/90) ======================= q-point: (-0.62 -0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.163 ( 9.022 -9.022 -8.791) 15.494 2.172 ( 6.191 -6.191 -9.658) 13.036 2.850 ( -0.638 0.638 1.334) 1.610 3.138 ( -0.872 0.872 14.696) 14.748 3.658 ( 6.091 -6.091 -4.712) 9.818 3.755 ( 1.631 -1.631 -2.999) 3.783 4.007 ( 10.225 -10.225 0.038) 14.460 4.134 ( 6.592 -6.592 8.234) 12.438 4.759 ( 13.059 -13.059 0.169) 18.468 4.958 ( 5.825 -5.825 9.714) 12.737 5.173 ( 8.517 -8.517 -7.868) 14.387 5.384 ( 4.503 -4.503 3.312) 7.178 5.521 ( 5.952 -5.952 5.985) 10.328 5.642 ( -0.297 0.297 9.791) 9.800 6.251 ( -2.077 2.077 -1.599) 3.345 6.300 ( -1.700 1.700 1.130) 2.657 6.954 ( 15.418 -15.418 -4.702) 22.305 7.047 ( 14.891 -14.891 -3.056) 21.280 7.163 ( 9.072 -9.072 1.748) 12.948 7.228 ( 7.786 -7.786 3.365) 11.514 7.783 ( -4.708 4.708 -13.092) 14.688 8.039 ( 2.853 -2.853 -6.780) 7.890 8.268 ( 6.346 -6.346 -25.444) 26.980 9.301 ( -2.263 2.263 0.788) 3.295 9.342 ( 0.664 -0.664 9.273) 9.321 9.625 ( 3.070 -3.070 27.346) 27.688 9.639 ( -5.326 5.326 -2.123) 7.826 9.681 ( -5.533 5.533 0.630) 7.850 10.765 ( -1.402 1.402 -5.056) 5.431 10.813 ( 0.392 -0.392 -3.743) 3.784 11.230 ( -3.356 3.356 -0.128) 4.747 11.306 ( -2.179 2.179 2.730) 4.116 11.857 ( -8.821 8.821 -4.282) 13.189 11.982 ( -9.889 9.889 2.434) 14.196 13.398 ( -7.364 7.364 -8.918) 13.711 13.690 ( -6.848 6.848 6.084) 11.437 ======================= Grid point 157 (67/90) ======================= q-point: (-0.41 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.000 -5.150 -12.604) 13.615 1.876 ( -0.000 -14.830 -16.623) 22.276 2.726 ( -0.000 -5.070 -12.141) 13.157 2.999 ( -0.000 -4.729 -12.738) 13.587 3.395 ( 0.000 -6.042 12.670) 14.036 3.519 ( 0.000 -5.819 2.371) 6.284 4.037 ( 0.000 5.760 1.592) 5.976 4.234 ( 0.000 -23.352 4.925) 23.865 4.489 ( 0.000 -4.560 15.123) 15.796 4.866 ( -0.000 -4.115 -7.267) 8.351 5.171 ( 0.000 -17.021 12.778) 21.283 5.353 ( 0.000 1.299 8.907) 9.002 5.640 ( 0.000 -10.562 11.548) 15.649 6.042 ( 0.000 5.296 12.616) 13.683 6.163 ( -0.000 -1.576 -4.828) 5.079 6.307 ( -0.000 -3.369 -0.485) 3.404 6.427 ( -0.000 -0.422 -0.179) 0.458 6.561 ( -0.000 -9.703 -8.315) 12.779 6.880 ( 0.000 -7.883 1.733) 8.071 7.308 ( -0.000 -12.260 0.027) 12.260 7.345 ( -0.000 -10.737 -28.222) 30.195 7.690 ( -0.000 4.924 -6.837) 8.426 7.870 ( -0.000 0.267 -13.282) 13.285 9.384 ( 0.000 4.816 5.761) 7.509 9.587 ( -0.000 9.739 -4.863) 10.885 9.588 ( 0.000 -6.616 6.568) 9.322 9.867 ( -0.000 -2.384 -0.646) 2.470 10.104 ( 0.000 4.668 22.903) 23.374 10.628 ( -0.000 1.938 -4.714) 5.097 10.785 ( -0.000 -4.137 -5.198) 6.643 11.184 ( 0.000 9.330 1.726) 9.489 11.524 ( 0.000 -4.520 1.363) 4.721 11.889 ( -0.000 12.330 -6.215) 13.808 12.274 ( 0.000 6.026 1.660) 6.250 13.427 ( -0.000 11.307 -7.963) 13.829 13.969 ( 0.000 4.638 3.432) 5.770 ======================= Grid point 158 (68/90) ======================= q-point: (-0.41 -0.19 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 9.177 -9.177 -16.472) 20.971 1.570 ( 9.903 -9.903 -16.634) 21.745 2.737 ( 15.568 -15.568 -19.833) 29.633 2.916 ( -2.006 2.006 -18.717) 18.931 3.382 ( 4.990 -4.990 -0.565) 7.080 3.393 ( 4.115 -4.115 18.475) 19.370 3.900 ( 12.242 -12.242 14.121) 22.342 4.105 ( -5.074 5.074 7.181) 10.152 4.599 ( 3.100 -3.100 12.224) 12.986 4.829 ( 1.171 -1.171 -5.396) 5.645 4.858 ( 9.378 -9.378 10.517) 16.927 5.417 ( 0.449 -0.449 10.003) 10.023 5.484 ( 3.207 -3.207 9.515) 10.541 6.053 ( -6.165 6.165 10.840) 13.911 6.154 ( 6.110 -6.110 -5.935) 10.482 6.323 ( 2.382 -2.382 -0.920) 3.492 6.384 ( 5.515 -5.515 -1.122) 7.879 6.431 ( 8.937 -8.937 0.050) 12.639 6.941 ( 1.815 -1.815 -9.823) 10.153 7.065 ( 3.886 -3.886 5.029) 7.450 7.236 ( 7.660 -7.660 -24.708) 26.978 7.741 ( -4.942 4.942 -12.632) 14.436 7.914 ( 3.476 -3.476 -5.809) 7.610 9.379 ( 0.704 -0.704 1.798) 2.056 9.559 ( -4.198 4.198 5.917) 8.382 9.729 ( -2.020 2.020 -4.899) 5.671 9.796 ( 0.107 -0.107 -1.467) 1.475 10.168 ( -1.660 1.660 26.197) 26.302 10.686 ( 0.316 -0.316 -6.110) 6.126 10.690 ( 0.190 -0.190 -4.833) 4.841 11.362 ( -2.055 2.055 1.261) 3.168 11.394 ( -0.521 0.521 1.458) 1.634 12.026 ( -4.306 4.306 -5.980) 8.534 12.332 ( -4.841 4.841 1.694) 7.053 13.572 ( -8.563 8.563 -7.725) 14.363 14.009 ( -3.878 3.878 3.484) 6.497 ======================= Grid point 166 (69/90) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -0.000 -0.000 -22.835) 22.835 0.909 ( -0.000 -0.000 -22.835) 22.835 1.884 ( -0.000 -0.000 -31.935) 31.935 2.082 ( -0.000 -0.000 -51.291) 51.291 3.658 ( 0.000 0.000 18.870) 18.870 3.658 ( 0.000 0.000 18.870) 18.870 3.903 ( 0.000 0.000 15.068) 15.068 4.430 ( 0.000 0.000 3.671) 3.671 4.745 ( 0.000 0.000 10.052) 10.052 4.745 ( 0.000 0.000 10.052) 10.052 4.780 ( -0.000 -0.000 -1.083) 1.083 5.616 ( 0.000 0.000 10.480) 10.480 5.616 ( 0.000 0.000 10.480) 10.480 5.811 ( -0.000 -0.000 -8.133) 8.133 5.964 ( -0.000 -0.000 -19.554) 19.554 6.265 ( -0.000 -0.000 -3.227) 3.227 6.265 ( -0.000 -0.000 -3.227) 3.227 6.365 ( -0.000 -0.000 -17.565) 17.565 6.532 ( 0.000 0.000 12.458) 12.458 7.129 ( 0.000 0.000 9.879) 9.879 7.129 ( 0.000 0.000 9.879) 9.879 7.698 ( -0.000 -0.000 -7.910) 7.910 7.698 ( -0.000 -0.000 -7.910) 7.910 9.414 ( 0.000 0.000 1.835) 1.835 9.593 ( -0.000 -0.000 -10.379) 10.379 9.593 ( -0.000 -0.000 -10.379) 10.379 9.805 ( 0.000 0.000 7.718) 7.718 10.582 ( -0.000 -0.000 -4.489) 4.489 10.582 ( -0.000 -0.000 -4.489) 4.489 10.656 ( 0.000 0.000 18.875) 18.875 11.427 ( 0.000 0.000 0.856) 0.856 11.427 ( 0.000 0.000 0.856) 0.856 12.002 ( -0.000 -0.000 -5.718) 5.718 12.450 ( 0.000 0.000 0.649) 0.649 13.720 ( -0.000 -0.000 -2.968) 2.968 14.139 ( 0.000 0.000 2.071) 2.071 ======================= Grid point 170 (70/90) ======================= q-point: (-0.20 -0.20 0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.406 ( 4.393 4.393 -0.766) 6.260 2.437 ( 2.788 2.788 -4.004) 5.620 2.868 ( 2.492 2.492 -1.118) 3.697 3.087 ( -8.002 -8.002 3.965) 11.991 3.677 ( 3.347 3.347 -6.448) 7.999 3.875 ( -4.964 -4.964 -1.322) 7.143 4.144 ( 5.530 5.530 -12.269) 14.549 4.337 ( -4.121 -4.121 -1.269) 5.964 5.481 ( 5.253 5.253 -1.209) 7.527 5.536 ( 5.965 5.965 0.562) 8.454 5.884 ( -1.013 -1.013 17.118) 17.178 5.889 ( -2.030 -2.030 8.001) 8.500 5.989 ( 2.289 2.289 -0.659) 3.303 6.080 ( -2.587 -2.587 -3.049) 4.762 6.367 ( 2.861 2.861 -2.420) 4.714 6.454 ( -0.339 -0.339 2.663) 2.706 7.311 ( 17.658 17.658 8.106) 26.254 7.371 ( 6.251 6.251 -13.936) 16.503 7.476 ( 3.855 3.855 -9.260) 10.746 8.037 ( -5.569 -5.569 8.179) 11.354 8.154 ( -2.092 -2.092 1.902) 3.518 8.320 ( 0.329 0.329 2.471) 2.514 8.715 ( 8.071 8.071 0.869) 11.447 9.006 ( -7.898 -7.898 3.200) 11.619 9.456 ( 15.854 15.854 -3.089) 22.633 9.697 ( 6.299 6.299 -1.112) 8.977 9.806 ( 0.799 0.799 -0.978) 1.494 10.030 ( -8.718 -8.718 -4.378) 13.083 10.645 ( -0.820 -0.820 7.411) 7.501 10.667 ( -1.085 -1.085 -1.725) 2.308 10.865 ( -4.747 -4.747 0.262) 6.719 10.889 ( -3.905 -3.905 0.465) 5.542 11.028 ( -1.951 -1.951 -2.406) 3.661 11.170 ( -7.415 -7.415 -1.902) 10.658 12.951 ( 3.587 3.587 -0.916) 5.155 13.194 ( -7.698 -7.698 1.394) 10.975 ======================= Grid point 184 (71/90) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.000 9.977 0.000) 9.977 1.940 ( 0.000 21.623 0.000) 21.623 2.522 ( 0.000 16.375 0.000) 16.375 2.858 ( 0.000 7.115 0.000) 7.115 3.417 ( -0.000 -9.138 -0.000) 9.138 3.718 ( -0.000 -11.435 -0.000) 11.435 4.030 ( -0.000 -2.673 -0.000) 2.673 4.429 ( 0.000 12.900 0.000) 12.900 4.817 ( 0.000 2.225 0.000) 2.225 5.325 ( -0.000 -1.620 -0.000) 1.620 5.879 ( 0.000 5.154 0.000) 5.154 5.879 ( -0.000 -6.770 -0.000) 6.770 5.885 ( -0.000 -16.869 -0.000) 16.869 6.067 ( 0.000 9.013 0.000) 9.013 6.172 ( -0.000 -7.891 -0.000) 7.891 6.244 ( 0.000 4.908 0.000) 4.908 6.444 ( -0.000 -19.728 -0.000) 19.728 6.775 ( 0.000 13.045 0.000) 13.045 6.899 ( -0.000 -1.254 -0.000) 1.254 7.182 ( 0.000 24.574 0.000) 24.574 7.800 ( 0.000 27.833 0.000) 27.833 7.811 ( 0.000 10.355 0.000) 10.355 8.211 ( 0.000 8.813 0.000) 8.813 9.127 ( -0.000 -18.320 -0.000) 18.320 9.159 ( -0.000 -0.783 -0.000) 0.783 9.618 ( -0.000 -15.845 -0.000) 15.845 10.064 ( -0.000 -4.642 -0.000) 4.642 10.399 ( 0.000 27.582 0.000) 27.582 10.699 ( -0.000 -7.258 -0.000) 7.258 10.768 ( -0.000 -23.762 -0.000) 23.762 10.863 ( 0.000 5.367 0.000) 5.367 10.919 ( -0.000 -2.265 -0.000) 2.265 11.830 ( 0.000 6.756 0.000) 6.756 12.030 ( -0.000 -7.484 -0.000) 7.484 13.200 ( 0.000 4.107 0.000) 4.107 13.793 ( -0.000 -4.682 -0.000) 4.682 ======================= Grid point 185 (72/90) ======================= q-point: ( 0.22 -0.22 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 18.198 5.505 -0.000) 19.012 2.363 ( 1.386 15.531 0.000) 15.593 2.840 ( -0.648 3.966 0.000) 4.018 3.084 ( 17.057 9.693 -0.000) 19.618 3.226 ( -1.855 -8.220 -0.000) 8.427 3.480 ( 0.954 -9.527 -0.000) 9.575 4.079 ( 4.290 -0.243 -0.000) 4.297 4.636 ( 2.236 4.025 0.000) 4.604 4.771 ( -7.932 0.762 0.000) 7.969 5.380 ( 10.629 -3.910 -0.000) 11.326 5.556 ( 0.380 -13.462 -0.000) 13.467 5.691 ( -0.827 -10.307 -0.000) 10.340 5.806 ( 2.514 -18.960 -0.000) 19.126 5.975 ( 0.925 -16.180 -0.000) 16.206 6.143 ( 1.705 -0.426 -0.000) 1.757 6.164 ( -3.961 5.387 0.000) 6.687 6.492 ( 11.250 9.409 -0.000) 14.666 6.994 ( 17.104 -6.271 -0.000) 18.217 7.164 ( 10.046 10.157 0.000) 14.286 7.637 ( -2.681 21.038 0.000) 21.208 7.928 ( 8.034 -7.592 -0.000) 11.053 8.178 ( -0.088 -15.958 -0.000) 15.959 8.445 ( 8.390 20.796 0.000) 22.425 8.900 ( -1.001 2.319 0.000) 2.525 9.162 ( -2.775 5.305 0.000) 5.986 9.330 ( 1.053 -12.913 -0.000) 12.956 9.920 ( -5.970 -2.925 0.000) 6.648 10.235 ( -0.869 -25.943 -0.000) 25.958 10.692 ( 1.349 4.522 0.000) 4.719 10.851 ( -1.711 2.305 0.000) 2.870 10.918 ( -2.267 3.227 0.000) 3.944 10.991 ( 0.053 22.578 0.000) 22.578 11.809 ( -6.500 -6.810 -0.000) 9.414 11.899 ( -6.930 6.729 0.000) 9.659 13.251 ( -4.394 6.544 0.000) 7.883 13.673 ( -5.605 -1.422 0.000) 5.783 ======================= Grid point 186 (73/90) ======================= q-point: (-0.78 -0.22 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 16.813 3.578 -0.000) 17.189 2.500 ( -2.296 -3.489 -0.000) 4.177 2.856 ( -0.580 2.299 0.000) 2.371 2.974 ( -4.452 -6.297 -0.000) 7.712 3.544 ( 6.950 6.544 -0.000) 9.546 3.699 ( 11.592 7.700 -0.000) 13.916 4.041 ( 2.964 -2.075 -0.000) 3.618 4.479 ( -12.137 -10.200 0.000) 15.854 4.869 ( 20.832 -3.030 -0.000) 21.051 5.281 ( 5.319 -27.129 -0.000) 27.645 5.405 ( 5.745 -5.212 -0.000) 7.756 5.546 ( 11.810 -4.910 -0.000) 12.790 5.574 ( 4.433 -16.502 -0.000) 17.087 5.675 ( 0.862 -9.366 -0.000) 9.406 6.207 ( -1.878 4.185 0.000) 4.587 6.216 ( -1.045 3.167 0.000) 3.335 7.018 ( 19.395 9.127 -0.000) 21.435 7.266 ( 24.328 -10.485 -0.000) 26.492 7.412 ( 8.138 -9.081 -0.000) 12.194 7.668 ( -1.955 -26.478 -0.000) 26.550 7.903 ( -4.487 10.869 0.000) 11.759 7.918 ( 5.278 -3.854 -0.000) 6.536 8.852 ( 7.778 2.871 -0.000) 8.291 9.013 ( -1.449 -1.344 0.000) 1.977 9.227 ( 10.219 1.130 -0.000) 10.281 9.360 ( -0.590 16.737 0.000) 16.747 9.676 ( -4.047 -22.014 -0.000) 22.382 9.695 ( -11.440 -2.006 0.000) 11.614 10.803 ( -2.395 3.777 0.000) 4.472 10.820 ( -1.055 -0.324 0.000) 1.103 11.036 ( 3.901 9.607 0.000) 10.368 11.310 ( -7.962 4.217 0.000) 9.009 11.615 ( -6.868 11.281 0.000) 13.208 11.815 ( -14.034 6.021 0.000) 15.271 13.335 ( -3.808 10.282 0.000) 10.964 13.504 ( -10.373 1.384 0.000) 10.465 ======================= Grid point 195 (74/90) ======================= q-point: (-0.57 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( -0.000 1.080 -0.568) 1.220 2.360 ( -0.000 -1.989 -14.213) 14.351 2.900 ( -0.000 2.026 -7.252) 7.530 3.037 ( 0.000 -3.399 7.985) 8.679 3.327 ( 0.000 -6.966 9.003) 11.383 3.336 ( 0.000 5.969 12.517) 13.868 4.156 ( 0.000 1.651 11.769) 11.884 4.324 ( -0.000 -5.769 -21.015) 21.792 4.988 ( -0.000 -35.456 -3.561) 35.634 5.096 ( 0.000 -2.208 9.175) 9.436 5.227 ( -0.000 -11.016 -3.886) 11.681 5.238 ( 0.000 -4.934 5.187) 7.159 5.644 ( 0.000 -8.092 10.367) 13.151 5.826 ( 0.000 -7.968 7.831) 11.172 6.172 ( -0.000 3.807 -1.106) 3.965 6.376 ( -0.000 0.972 -0.205) 0.994 6.410 ( 0.000 2.294 0.785) 2.424 6.689 ( -0.000 -0.611 -3.213) 3.271 7.146 ( -0.000 -8.858 0.595) 8.878 7.633 ( -0.000 -1.461 -4.370) 4.608 7.669 ( -0.000 -12.810 -8.141) 15.178 8.005 ( -0.000 2.038 -1.874) 2.768 8.222 ( -0.000 -6.685 -29.639) 30.383 9.091 ( 0.000 10.388 3.726) 11.036 9.312 ( 0.000 16.788 3.152) 17.082 9.593 ( 0.000 -0.670 23.695) 23.705 9.767 ( -0.000 -17.008 1.902) 17.114 9.939 ( -0.000 -4.849 0.648) 4.892 10.706 ( -0.000 3.600 -7.956) 8.733 10.931 ( -0.000 -1.923 -2.514) 3.165 10.945 ( 0.000 7.065 3.947) 8.093 11.463 ( 0.000 14.823 -0.089) 14.823 11.770 ( -0.000 1.098 -1.985) 2.268 12.118 ( 0.000 6.105 1.342) 6.251 13.370 ( -0.000 8.124 -6.703) 10.532 13.805 ( 0.000 3.372 4.079) 5.292 ======================= Grid point 196 (75/90) ======================= q-point: (-0.57 -0.23 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 405 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.809 ( 16.606 0.332 -7.192) 18.099 2.172 ( -0.081 -14.986 -12.735) 19.667 2.895 ( -2.748 -1.574 3.175) 4.484 3.099 ( 7.441 -3.448 8.483) 11.799 3.296 ( 15.464 -0.977 -2.816) 15.748 3.613 ( 9.527 5.772 2.465) 11.409 3.991 ( -8.719 -7.889 -2.121) 11.948 4.144 ( -0.659 -28.756 4.694) 29.144 4.467 ( 14.262 -5.327 2.374) 15.408 4.913 ( -0.516 -12.277 11.140) 16.586 5.070 ( 1.932 -5.245 -12.438) 13.636 5.282 ( 5.147 -1.477 4.278) 6.854 5.458 ( 0.770 -8.734 7.253) 11.379 5.698 ( -4.160 0.751 14.456) 15.061 6.262 ( 1.185 2.084 -2.096) 3.185 6.319 ( -0.237 1.207 0.177) 1.242 6.586 ( 15.126 -8.501 -0.938) 17.377 6.778 ( 8.982 -13.142 -4.073) 16.431 6.922 ( 9.073 -4.301 2.972) 10.472 7.270 ( -2.911 -17.529 0.387) 17.773 7.796 ( 2.903 7.819 -7.835) 11.443 8.026 ( -1.906 -2.805 -13.854) 14.263 8.139 ( 5.203 -5.462 -28.531) 29.512 9.278 ( -0.022 7.274 4.274) 8.437 9.436 ( -4.316 -4.950 6.106) 8.968 9.579 ( 1.855 -0.711 29.087) 29.155 9.657 ( -0.330 10.077 -0.782) 10.112 9.839 ( -5.422 -0.801 -1.202) 5.612 10.756 ( 1.205 1.388 -5.470) 5.770 10.843 ( -2.244 -2.801 -3.613) 5.092 11.179 ( 3.149 9.935 1.802) 10.577 11.439 ( -5.573 -4.550 1.369) 7.323 11.962 ( -2.827 12.551 -4.156) 13.520 12.170 ( -6.629 6.031 1.937) 9.169 13.524 ( -4.452 10.057 -7.782) 13.473 13.829 ( -5.715 5.028 5.053) 9.136 ======================= Grid point 204 (76/90) ======================= q-point: (-0.36 -0.24 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -0.000 -2.837 -17.879) 18.102 1.522 ( -0.000 -16.992 -18.000) 24.753 2.537 ( -0.000 -12.179 -19.370) 22.881 2.957 ( -0.000 0.571 -29.517) 29.523 3.292 ( 0.000 -2.618 18.226) 18.413 3.374 ( 0.000 -7.310 9.121) 11.689 3.774 ( 0.000 -16.410 15.050) 22.266 4.187 ( 0.000 8.652 6.268) 10.684 4.502 ( 0.000 1.969 12.785) 12.936 4.791 ( 0.000 -17.997 11.010) 21.097 4.826 ( -0.000 -0.158 -5.641) 5.643 5.392 ( 0.000 1.963 9.567) 9.766 5.474 ( 0.000 -5.514 10.604) 11.952 6.056 ( -0.000 -7.087 -6.343) 9.511 6.155 ( 0.000 5.278 14.583) 15.509 6.265 ( -0.000 -11.558 -4.137) 12.276 6.297 ( -0.000 0.424 -1.640) 1.694 6.381 ( 0.000 -3.928 1.466) 4.193 6.890 ( -0.000 4.028 -7.270) 8.311 7.075 ( 0.000 -8.752 4.777) 9.971 7.137 ( -0.000 -8.626 -28.895) 30.155 7.802 ( -0.000 4.394 -7.118) 8.365 7.865 ( -0.000 -1.025 -10.114) 10.166 9.380 ( 0.000 -0.691 1.518) 1.668 9.609 ( 0.000 3.691 7.507) 8.365 9.725 ( -0.000 4.046 -6.867) 7.971 9.809 ( -0.000 -3.140 -3.719) 4.867 10.184 ( 0.000 2.612 27.057) 27.183 10.663 ( -0.000 1.441 -5.303) 5.495 10.710 ( -0.000 -2.787 -5.494) 6.161 11.345 ( 0.000 5.689 1.472) 5.876 11.438 ( 0.000 -3.119 1.296) 3.378 12.067 ( -0.000 5.015 -6.093) 7.892 12.384 ( 0.000 4.168 1.680) 4.494 13.668 ( -0.000 10.406 -6.256) 12.142 14.054 ( 0.000 3.297 3.216) 4.606 ======================= Grid point 231 (77/90) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 0.000 5.582 0.000) 5.582 2.347 ( 0.000 16.917 0.000) 16.917 2.813 ( 0.000 11.902 0.000) 11.902 2.922 ( 0.000 0.516 0.000) 0.516 3.246 ( -0.000 -6.890 -0.000) 6.890 3.464 ( -0.000 -12.785 -0.000) 12.785 4.008 ( 0.000 0.331 0.000) 0.331 4.652 ( 0.000 6.213 0.000) 6.213 4.860 ( 0.000 1.786 0.000) 1.786 5.256 ( -0.000 -4.025 -0.000) 4.025 5.555 ( -0.000 -13.867 -0.000) 13.867 5.708 ( -0.000 -9.642 -0.000) 9.642 5.768 ( -0.000 -26.335 -0.000) 26.335 5.981 ( -0.000 -10.632 -0.000) 10.632 6.115 ( -0.000 -1.211 -0.000) 1.211 6.263 ( 0.000 8.823 0.000) 8.823 6.325 ( 0.000 3.667 0.000) 3.667 6.804 ( -0.000 -5.943 -0.000) 5.943 7.048 ( 0.000 12.117 0.000) 12.117 7.666 ( 0.000 21.303 0.000) 21.303 7.839 ( -0.000 -7.394 -0.000) 7.394 8.180 ( -0.000 -14.481 -0.000) 14.481 8.357 ( 0.000 22.864 0.000) 22.864 8.915 ( 0.000 0.893 0.000) 0.893 9.193 ( 0.000 5.200 0.000) 5.200 9.318 ( -0.000 -12.893 -0.000) 12.893 9.984 ( -0.000 -3.172 -0.000) 3.172 10.240 ( -0.000 -25.477 -0.000) 25.477 10.674 ( 0.000 5.014 0.000) 5.014 10.870 ( -0.000 -2.395 -0.000) 2.395 10.945 ( 0.000 2.336 0.000) 2.336 10.991 ( 0.000 27.451 0.000) 27.451 11.877 ( -0.000 -7.069 -0.000) 7.069 11.970 ( 0.000 6.768 0.000) 6.768 13.300 ( 0.000 5.748 0.000) 5.748 13.733 ( -0.000 -0.918 -0.000) 0.918 ======================= Grid point 232 (78/90) ======================= q-point: (-0.72 -0.28 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 18.169 3.354 -0.000) 18.476 2.533 ( -0.985 -1.744 -0.000) 2.003 2.881 ( -1.507 0.702 0.000) 1.662 3.075 ( -5.492 -5.784 -0.000) 7.976 3.264 ( 21.637 7.034 -0.000) 22.752 3.377 ( 8.707 1.492 -0.000) 8.834 4.066 ( 0.555 -1.510 -0.000) 1.608 4.613 ( 3.282 -5.373 -0.000) 6.296 4.719 ( -10.733 -10.380 0.000) 14.932 5.147 ( 7.460 -31.326 -0.000) 32.202 5.309 ( 9.725 -4.101 -0.000) 10.554 5.358 ( 0.442 -4.283 -0.000) 4.306 5.505 ( 1.456 -10.917 -0.000) 11.014 5.706 ( -2.558 -11.744 -0.000) 12.019 6.209 ( 1.575 4.039 0.000) 4.336 6.262 ( -3.825 4.024 0.000) 5.552 6.657 ( 15.927 4.812 -0.000) 16.638 6.853 ( 13.450 -5.231 -0.000) 14.431 7.227 ( 7.749 -9.406 -0.000) 12.187 7.702 ( -0.081 -19.077 -0.000) 19.077 7.780 ( 5.418 -6.977 -0.000) 8.834 7.988 ( -3.117 11.775 0.000) 12.180 8.720 ( 4.599 6.771 0.000) 8.185 9.044 ( -1.078 6.255 0.000) 6.347 9.107 ( 2.384 -6.471 -0.000) 6.896 9.384 ( -1.330 14.703 0.000) 14.763 9.734 ( -1.666 -21.092 -0.000) 21.158 9.873 ( -5.788 -1.628 0.000) 6.013 10.827 ( 0.084 -1.325 -0.000) 1.328 10.852 ( -1.754 7.329 0.000) 7.535 10.971 ( 2.007 4.145 0.000) 4.605 11.427 ( -3.499 11.178 0.000) 11.713 11.741 ( -4.671 4.891 0.000) 6.763 12.033 ( -6.978 6.143 0.000) 9.296 13.412 ( -3.121 9.174 0.000) 9.690 13.685 ( -6.560 2.345 0.000) 6.966 ======================= Grid point 234 (79/90) ======================= q-point: ( 0.28 0.72 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( -2.723 -17.176 -0.000) 17.391 2.263 ( 17.176 2.723 -0.000) 17.391 2.908 ( -0.982 -0.047 0.000) 0.983 2.908 ( 0.047 0.982 0.000) 0.983 3.717 ( -6.258 -5.092 0.000) 8.068 3.717 ( 5.092 6.258 0.000) 8.068 4.051 ( -3.007 -27.179 -0.000) 27.345 4.051 ( 27.179 3.007 -0.000) 27.345 4.803 ( 4.213 -16.330 0.000) 16.864 4.803 ( 16.330 -4.213 0.000) 16.864 5.338 ( 3.090 -5.110 0.000) 5.971 5.338 ( 5.110 -3.090 0.000) 5.971 5.475 ( 2.763 -8.485 0.000) 8.924 5.475 ( 8.485 -2.763 0.000) 8.924 6.277 ( -2.405 2.316 0.000) 3.339 6.277 ( -2.316 2.405 0.000) 3.339 7.034 ( 12.124 -23.144 -0.000) 26.127 7.034 ( 23.144 -12.124 -0.000) 26.127 7.173 ( -5.779 -18.611 -0.000) 19.488 7.173 ( 18.611 5.779 -0.000) 19.488 7.980 ( -3.831 -0.589 0.000) 3.876 7.980 ( 0.589 3.831 0.000) 3.876 8.905 ( 1.436 -2.446 0.000) 2.836 8.905 ( 2.446 -1.436 0.000) 2.836 9.331 ( -4.719 -8.910 0.000) 10.083 9.331 ( 8.910 4.719 0.000) 10.083 9.671 ( -11.939 -0.305 0.000) 11.943 9.671 ( 0.305 11.939 0.000) 11.943 10.833 ( -1.143 0.195 0.000) 1.159 10.833 ( -0.195 1.143 0.000) 1.159 11.254 ( -9.901 -4.730 0.000) 10.973 11.254 ( 4.730 9.901 0.000) 10.973 11.928 ( -13.293 5.635 0.000) 14.438 11.928 ( -5.635 13.293 0.000) 14.438 13.558 ( -8.732 5.531 0.000) 10.337 13.558 ( -5.531 8.732 0.000) 10.337 ======================= Grid point 243 (80/90) ======================= q-point: (-0.51 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.610 ( -0.000 0.714 -6.141) 6.182 2.173 ( -0.000 -14.978 -13.951) 20.468 2.888 ( -0.000 -2.231 -6.425) 6.801 2.979 ( 0.000 -1.904 8.279) 8.495 3.189 ( 0.000 -7.354 9.097) 11.698 3.507 ( 0.000 9.026 3.045) 9.526 4.147 ( -0.000 -28.596 3.768) 28.844 4.172 ( -0.000 -7.507 -14.390) 16.231 4.231 ( 0.000 -7.568 10.838) 13.219 4.925 ( 0.000 -13.712 12.008) 18.227 5.062 ( -0.000 -4.864 -12.853) 13.743 5.217 ( 0.000 0.587 5.113) 5.146 5.454 ( 0.000 -9.090 7.500) 11.785 5.757 ( 0.000 0.460 16.831) 16.837 6.233 ( -0.000 0.914 -2.635) 2.789 6.311 ( -0.000 -4.161 0.045) 4.161 6.435 ( -0.000 -0.576 -0.427) 0.717 6.682 ( -0.000 -12.218 -4.941) 13.179 6.826 ( 0.000 -5.736 3.062) 6.502 7.302 ( -0.000 -17.492 0.270) 17.494 7.753 ( -0.000 8.430 -5.273) 9.944 8.068 ( -0.000 -0.169 -7.219) 7.221 8.070 ( -0.000 -7.000 -39.205) 39.825 9.283 ( 0.000 7.264 4.213) 8.398 9.490 ( 0.000 -7.056 3.492) 7.873 9.551 ( 0.000 2.982 31.908) 32.047 9.661 ( 0.000 9.414 -0.525) 9.429 9.894 ( -0.000 -1.139 -1.461) 1.852 10.742 ( -0.000 0.935 -5.714) 5.790 10.871 ( -0.000 -3.506 -3.519) 4.967 11.143 ( 0.000 10.104 2.314) 10.366 11.498 ( 0.000 -4.409 1.216) 4.574 11.990 ( -0.000 12.859 -4.242) 13.541 12.238 ( 0.000 5.537 1.863) 5.842 13.571 ( -0.000 10.895 -6.895) 12.893 13.893 ( 0.000 4.720 4.370) 6.433 ======================= Grid point 244 (81/90) ======================= q-point: (-0.51 -0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 230 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.798 ( 7.386 -7.386 -12.025) 15.928 1.842 ( 8.355 -8.355 -11.051) 16.178 2.898 ( -1.288 1.288 7.511) 7.728 2.997 ( 8.080 -8.080 1.406) 11.513 3.129 ( 11.905 -11.905 -1.550) 16.907 3.610 ( 12.099 -12.099 8.938) 19.304 3.688 ( 2.997 -2.997 -11.019) 11.806 3.964 ( -5.239 5.239 6.968) 10.171 4.423 ( 4.722 -4.722 4.114) 7.843 4.656 ( 8.777 -8.777 10.473) 16.240 5.011 ( 0.855 -0.855 -14.125) 14.176 5.269 ( 1.195 -1.195 5.064) 5.338 5.323 ( 3.422 -3.422 6.860) 8.395 5.751 ( -3.446 3.446 19.569) 20.167 6.249 ( 4.382 -4.382 -4.015) 7.385 6.326 ( 1.651 -1.651 0.406) 2.369 6.409 ( 6.728 -6.728 -1.485) 9.630 6.441 ( 9.986 -9.986 -0.268) 14.125 6.964 ( 2.847 -2.847 0.594) 4.070 6.995 ( 4.034 -4.034 2.540) 6.244 7.925 ( -2.053 2.053 -6.924) 7.508 7.947 ( 1.558 -1.558 -26.433) 26.524 8.033 ( 4.014 -4.014 -21.250) 21.995 9.348 ( -0.974 0.974 0.893) 1.641 9.441 ( -3.330 3.330 5.496) 7.238 9.575 ( -0.124 0.124 35.528) 35.528 9.813 ( -2.833 2.833 -3.307) 5.194 9.838 ( -1.983 1.983 -1.606) 3.231 10.785 ( 0.197 -0.197 -4.316) 4.325 10.790 ( 0.600 -0.600 -4.333) 4.415 11.339 ( -1.843 1.843 0.968) 2.780 11.361 ( -0.784 0.784 1.844) 2.152 12.133 ( -4.483 4.483 -5.262) 8.239 12.289 ( -4.810 4.810 2.907) 7.398 13.709 ( -6.815 6.815 -6.833) 11.815 13.931 ( -4.444 4.444 4.764) 7.886 ======================= Grid point 252 (82/90) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( -0.000 -0.000 -19.856) 19.856 1.315 ( -0.000 -0.000 -19.856) 19.856 2.374 ( -0.000 -0.000 -20.702) 20.702 2.980 ( -0.000 -0.000 -42.905) 42.905 3.279 ( 0.000 0.000 20.275) 20.275 3.279 ( 0.000 0.000 20.275) 20.275 3.599 ( 0.000 0.000 16.649) 16.649 4.347 ( 0.000 0.000 5.053) 5.053 4.526 ( 0.000 0.000 12.332) 12.332 4.526 ( 0.000 0.000 12.332) 12.332 4.831 ( -0.000 -0.000 -5.055) 5.055 5.416 ( 0.000 0.000 10.337) 10.337 5.416 ( 0.000 0.000 10.337) 10.337 5.959 ( -0.000 -0.000 -7.273) 7.273 6.149 ( -0.000 -0.000 -3.555) 3.555 6.236 ( 0.000 0.000 18.713) 18.713 6.307 ( -0.000 -0.000 -1.506) 1.506 6.307 ( -0.000 -0.000 -1.506) 1.506 6.981 ( 0.000 0.000 5.662) 5.662 6.981 ( 0.000 0.000 5.662) 5.662 7.000 ( -0.000 -0.000 -44.544) 44.544 7.849 ( -0.000 -0.000 -7.509) 7.509 7.849 ( -0.000 -0.000 -7.509) 7.509 9.384 ( 0.000 0.000 1.053) 1.053 9.653 ( 0.000 0.000 7.923) 7.923 9.765 ( -0.000 -0.000 -7.486) 7.486 9.765 ( -0.000 -0.000 -7.486) 7.486 10.209 ( 0.000 0.000 28.439) 28.439 10.680 ( -0.000 -0.000 -5.537) 5.537 10.680 ( -0.000 -0.000 -5.537) 5.537 11.405 ( 0.000 0.000 1.400) 1.400 11.405 ( 0.000 0.000 1.400) 1.400 12.116 ( -0.000 -0.000 -6.088) 6.088 12.429 ( 0.000 0.000 1.663) 1.663 13.787 ( -0.000 -0.000 -4.004) 4.004 14.092 ( 0.000 0.000 2.975) 2.975 ======================= Grid point 279 (83/90) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 0.000 3.534 0.000) 3.534 2.543 ( -0.000 -0.985 -0.000) 0.985 2.911 ( -0.000 -1.351 -0.000) 1.351 3.005 ( 0.000 6.352 0.000) 6.352 3.205 ( -0.000 -11.983 -0.000) 11.983 3.208 ( 0.000 5.843 0.000) 5.843 4.035 ( 0.000 2.299 0.000) 2.299 4.621 ( -0.000 -8.892 -0.000) 8.892 4.875 ( -0.000 -1.090 -0.000) 1.090 5.024 ( -0.000 -41.662 -0.000) 41.662 5.188 ( -0.000 -2.190 -0.000) 2.190 5.363 ( -0.000 -4.536 -0.000) 4.536 5.496 ( -0.000 -10.279 -0.000) 10.279 5.742 ( -0.000 -12.100 -0.000) 12.100 6.182 ( 0.000 4.247 0.000) 4.247 6.378 ( 0.000 0.838 0.000) 0.838 6.402 ( 0.000 3.383 0.000) 3.383 6.720 ( -0.000 -0.518 -0.000) 0.518 7.141 ( -0.000 -8.849 -0.000) 8.849 7.672 ( -0.000 -1.287 -0.000) 1.287 7.748 ( -0.000 -23.425 -0.000) 23.425 8.021 ( 0.000 12.156 0.000) 12.156 8.672 ( 0.000 8.127 0.000) 8.127 9.054 ( 0.000 9.360 0.000) 9.360 9.088 ( -0.000 -9.441 -0.000) 9.441 9.400 ( 0.000 13.798 0.000) 13.798 9.750 ( -0.000 -20.470 -0.000) 20.470 9.933 ( -0.000 -1.765 -0.000) 1.765 10.825 ( -0.000 -1.738 -0.000) 1.738 10.866 ( 0.000 12.066 0.000) 12.066 10.955 ( -0.000 -1.242 -0.000) 1.242 11.462 ( 0.000 13.472 0.000) 13.472 11.791 ( 0.000 2.838 0.000) 2.838 12.104 ( 0.000 6.109 0.000) 6.109 13.447 ( 0.000 8.648 0.000) 8.648 13.755 ( 0.000 2.875 0.000) 2.875 ======================= Grid point 281 (84/90) ======================= q-point: (-0.67 -0.33 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 17.717 3.098 -0.000) 17.986 2.311 ( -1.802 -16.897 -0.000) 16.993 2.880 ( 1.035 -0.805 -0.000) 1.311 2.958 ( -2.104 -5.873 -0.000) 6.238 3.355 ( 25.419 1.731 -0.000) 25.478 3.551 ( 7.942 13.043 0.000) 15.271 3.994 ( -8.768 -5.766 0.000) 10.494 4.112 ( -1.814 -39.622 -0.000) 39.664 4.498 ( 11.459 -3.776 -0.000) 12.065 4.771 ( 0.560 -12.600 -0.000) 12.612 5.243 ( 5.476 -1.537 -0.000) 5.687 5.324 ( -0.007 -5.712 -0.000) 5.712 5.332 ( 2.005 0.392 -0.000) 2.043 5.482 ( -1.717 -9.422 -0.000) 9.577 6.284 ( 1.259 2.982 0.000) 3.237 6.316 ( -0.832 0.889 0.000) 1.218 6.595 ( 15.909 -7.771 -0.000) 17.705 6.829 ( 7.630 -23.277 -0.000) 24.496 6.881 ( 9.783 4.846 -0.000) 10.918 7.267 ( -3.103 -18.721 -0.000) 18.976 7.866 ( 6.029 7.730 0.000) 9.803 8.092 ( -4.143 -1.357 0.000) 4.360 8.802 ( 3.587 2.139 -0.000) 4.177 8.928 ( -0.148 -6.451 -0.000) 6.453 9.240 ( 0.622 7.710 0.000) 7.735 9.426 ( -3.098 -8.054 -0.000) 8.629 9.672 ( -0.369 11.798 0.000) 11.803 9.852 ( -5.636 -0.469 0.000) 5.655 10.815 ( 1.002 0.220 -0.000) 1.026 10.878 ( -2.272 -1.973 0.000) 3.010 11.158 ( 3.767 10.494 0.000) 11.150 11.424 ( -5.811 -4.686 0.000) 7.465 12.007 ( -2.680 13.955 0.000) 14.210 12.146 ( -6.906 4.720 0.000) 8.365 13.624 ( -2.615 10.934 0.000) 11.242 13.755 ( -7.410 3.994 0.000) 8.418 ======================= Grid point 292 (85/90) ======================= q-point: (-0.46 -0.34 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( -0.000 0.878 -11.331) 11.365 1.826 ( -0.000 -15.920 -13.252) 20.714 2.823 ( -0.000 -5.333 -9.856) 11.207 2.949 ( 0.000 -1.172 12.250) 12.306 3.006 ( 0.000 -8.654 9.289) 12.696 3.499 ( 0.000 -21.822 13.437) 25.627 3.645 ( -0.000 3.200 -18.416) 18.692 4.098 ( 0.000 2.320 1.159) 2.593 4.282 ( 0.000 2.996 9.390) 9.856 4.595 ( 0.000 -16.714 9.179) 19.069 5.009 ( -0.000 -0.784 -14.347) 14.369 5.238 ( 0.000 1.083 6.056) 6.152 5.306 ( 0.000 -5.111 6.585) 8.336 5.798 ( 0.000 2.674 21.831) 21.994 6.156 ( -0.000 -5.452 -4.071) 6.804 6.289 ( -0.000 -5.473 0.038) 5.473 6.337 ( -0.000 -7.273 -1.726) 7.475 6.382 ( -0.000 -3.866 -0.547) 3.904 6.873 ( 0.000 3.140 1.786) 3.613 7.013 ( 0.000 -9.946 2.027) 10.150 7.896 ( -0.000 4.279 -14.054) 14.691 7.958 ( -0.000 -3.033 -36.925) 37.049 8.010 ( -0.000 -3.768 -5.206) 6.427 9.361 ( 0.000 1.617 0.058) 1.618 9.480 ( 0.000 3.022 5.775) 6.518 9.577 ( 0.000 0.708 36.572) 36.579 9.821 ( -0.000 4.979 -3.198) 5.918 9.877 ( -0.000 -0.595 -2.756) 2.820 10.763 ( -0.000 1.036 -4.488) 4.606 10.804 ( -0.000 -2.587 -3.986) 4.752 11.315 ( 0.000 5.968 1.520) 6.158 11.412 ( 0.000 -3.225 1.266) 3.464 12.176 ( -0.000 5.176 -5.267) 7.385 12.341 ( 0.000 4.034 2.838) 4.932 13.780 ( -0.000 8.132 -5.631) 9.891 13.984 ( 0.000 3.727 4.132) 5.564 ======================= Grid point 328 (86/90) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.665 ( 0.000 3.702 0.000) 3.702 2.331 ( -0.000 -16.553 -0.000) 16.553 2.870 ( -0.000 -2.545 -0.000) 2.545 2.983 ( -0.000 -9.268 -0.000) 9.268 3.067 ( -0.000 -0.133 -0.000) 0.133 3.458 ( 0.000 15.611 0.000) 15.611 4.103 ( 0.000 4.075 0.000) 4.075 4.128 ( -0.000 -43.329 -0.000) 43.329 4.370 ( -0.000 -13.247 -0.000) 13.247 4.768 ( -0.000 -10.113 -0.000) 10.113 5.168 ( 0.000 0.064 0.000) 0.064 5.326 ( -0.000 -5.494 -0.000) 5.494 5.328 ( 0.000 0.254 0.000) 0.254 5.509 ( -0.000 -9.599 -0.000) 9.599 6.260 ( 0.000 3.106 0.000) 3.106 6.308 ( -0.000 -5.675 -0.000) 5.675 6.439 ( -0.000 -0.337 -0.000) 0.337 6.748 ( -0.000 -23.092 -0.000) 23.092 6.777 ( 0.000 4.366 0.000) 4.366 7.300 ( -0.000 -18.929 -0.000) 18.929 7.796 ( 0.000 8.743 0.000) 8.743 8.136 ( -0.000 -0.788 -0.000) 0.788 8.764 ( 0.000 2.208 0.000) 2.208 8.927 ( -0.000 -6.209 -0.000) 6.209 9.241 ( 0.000 8.141 0.000) 8.141 9.457 ( -0.000 -7.249 -0.000) 7.249 9.678 ( 0.000 11.572 0.000) 11.572 9.909 ( -0.000 -0.614 -0.000) 0.614 10.803 ( -0.000 -0.311 -0.000) 0.311 10.906 ( -0.000 -3.130 -0.000) 3.130 11.116 ( 0.000 11.098 0.000) 11.098 11.485 ( -0.000 -4.426 -0.000) 4.426 12.035 ( 0.000 13.807 0.000) 13.807 12.217 ( 0.000 4.646 0.000) 4.646 13.653 ( 0.000 10.898 0.000) 10.898 13.835 ( 0.000 4.424 0.000) 4.424 ======================= Grid point 330 (87/90) ======================= q-point: ( 0.39 0.61 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 135 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( -2.358 -16.625 -0.000) 16.791 1.938 ( 16.625 2.358 -0.000) 16.791 2.853 ( 2.352 -2.971 0.000) 3.789 2.853 ( 2.971 -2.352 0.000) 3.789 3.352 ( 5.363 -25.064 0.000) 25.631 3.352 ( 25.064 -5.363 0.000) 25.631 3.858 ( -13.558 -5.020 0.000) 14.457 3.858 ( 5.020 13.558 0.000) 14.457 4.475 ( 1.688 -13.008 0.000) 13.117 4.475 ( 13.008 -1.688 0.000) 13.117 5.233 ( -0.039 -4.214 -0.000) 4.214 5.233 ( 4.214 0.039 -0.000) 4.214 5.360 ( -0.237 -0.121 0.000) 0.266 5.360 ( 0.121 0.237 0.000) 0.266 6.305 ( 1.948 -3.189 0.000) 3.737 6.305 ( 3.189 -1.948 0.000) 3.737 6.434 ( 7.115 -10.089 -0.000) 12.345 6.434 ( 10.089 -7.115 -0.000) 12.345 6.964 ( -2.818 -10.212 -0.000) 10.594 6.964 ( 10.212 2.818 -0.000) 10.594 8.005 ( -4.829 -4.606 0.000) 6.673 8.005 ( 4.606 4.829 0.000) 6.673 8.826 ( 1.301 -1.477 0.000) 1.968 8.826 ( 1.477 -1.301 0.000) 1.968 9.365 ( -3.518 0.986 0.000) 3.653 9.365 ( -0.986 3.518 0.000) 3.653 9.849 ( -5.347 0.176 0.000) 5.350 9.849 ( -0.176 5.347 0.000) 5.350 10.831 ( -1.013 -1.974 -0.000) 2.219 10.831 ( 1.974 1.013 -0.000) 2.219 11.335 ( -6.035 -3.337 0.000) 6.896 11.335 ( 3.337 6.035 0.000) 6.896 12.223 ( -5.640 3.712 0.000) 6.752 12.223 ( -3.712 5.640 0.000) 6.752 13.830 ( -6.430 4.412 0.000) 7.798 13.830 ( -4.412 6.430 0.000) 7.798 ======================= Grid point 342 (88/90) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.638 ( -0.000 -0.000 -13.461) 13.461 1.638 ( -0.000 -0.000 -13.461) 13.461 2.707 ( -0.000 -0.000 -15.599) 15.599 2.935 ( 0.000 0.000 14.794) 14.794 2.935 ( 0.000 0.000 14.794) 14.794 3.287 ( 0.000 0.000 16.166) 16.166 3.663 ( -0.000 -0.000 -28.434) 28.434 4.235 ( 0.000 0.000 7.187) 7.187 4.316 ( 0.000 0.000 8.889) 8.889 4.316 ( 0.000 0.000 8.889) 8.889 5.006 ( -0.000 -0.000 -14.386) 14.386 5.251 ( 0.000 0.000 6.494) 6.494 5.251 ( 0.000 0.000 6.494) 6.494 5.833 ( 0.000 0.000 23.614) 23.614 6.078 ( -0.000 -0.000 -5.164) 5.164 6.178 ( 0.000 0.000 0.063) 0.063 6.329 ( -0.000 -0.000 -0.843) 0.843 6.329 ( -0.000 -0.000 -0.843) 0.843 6.908 ( 0.000 0.000 2.340) 2.340 6.908 ( 0.000 0.000 2.340) 2.340 7.902 ( -0.000 -0.000 -48.966) 48.966 7.965 ( -0.000 -0.000 -4.441) 4.441 7.965 ( -0.000 -0.000 -4.441) 4.441 9.381 ( -0.000 -0.000 -0.924) 0.924 9.517 ( 0.000 0.000 6.234) 6.234 9.585 ( 0.000 0.000 37.574) 37.574 9.870 ( -0.000 -0.000 -3.620) 3.620 9.870 ( -0.000 -0.000 -3.620) 3.620 10.776 ( -0.000 -0.000 -4.117) 4.117 10.776 ( -0.000 -0.000 -4.117) 4.117 11.377 ( 0.000 0.000 1.336) 1.336 11.377 ( 0.000 0.000 1.336) 1.336 12.226 ( -0.000 -0.000 -5.417) 5.417 12.386 ( 0.000 0.000 2.947) 2.947 13.867 ( -0.000 -0.000 -4.453) 4.453 14.028 ( 0.000 0.000 3.755) 3.755 ======================= Grid point 380 (89/90) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.000 3.219 0.000) 3.219 1.967 ( -0.000 -16.194 -0.000) 16.194 2.813 ( -0.000 -2.640 -0.000) 2.640 2.834 ( -0.000 -5.028 -0.000) 5.028 3.027 ( -0.000 -2.774 -0.000) 2.774 3.333 ( -0.000 -30.711 -0.000) 30.711 3.790 ( 0.000 15.917 0.000) 15.917 4.138 ( -0.000 -8.303 -0.000) 8.303 4.187 ( 0.000 3.516 0.000) 3.516 4.487 ( -0.000 -15.545 -0.000) 15.545 5.179 ( 0.000 0.700 0.000) 0.700 5.236 ( -0.000 -4.046 -0.000) 4.046 5.353 ( 0.000 1.687 0.000) 1.687 5.387 ( -0.000 -2.060 -0.000) 2.060 6.198 ( -0.000 -4.266 -0.000) 4.266 6.286 ( -0.000 -5.394 -0.000) 5.394 6.353 ( -0.000 -8.452 -0.000) 8.452 6.388 ( -0.000 -3.789 -0.000) 3.789 6.856 ( 0.000 2.844 0.000) 2.844 6.994 ( -0.000 -10.285 -0.000) 10.285 7.950 ( 0.000 5.487 0.000) 5.487 8.059 ( -0.000 -4.476 -0.000) 4.476 8.792 ( 0.000 0.774 0.000) 0.774 8.831 ( -0.000 -3.091 -0.000) 3.091 9.375 ( 0.000 4.606 0.000) 4.606 9.409 ( 0.000 0.654 0.000) 0.654 9.852 ( 0.000 5.281 0.000) 5.281 9.904 ( -0.000 -0.025 -0.000) 0.025 10.809 ( 0.000 0.616 0.000) 0.616 10.844 ( -0.000 -2.432 -0.000) 2.432 11.298 ( 0.000 6.213 0.000) 6.213 11.398 ( -0.000 -3.280 -0.000) 3.280 12.249 ( 0.000 6.741 0.000) 6.741 12.291 ( 0.000 2.500 0.000) 2.500 13.861 ( 0.000 8.171 0.000) 8.171 13.917 ( 0.000 3.105 0.000) 3.105 ======================= Grid point 431 (90/90) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( -0.000 -0.000 -0.000) 0.000 1.777 ( -0.000 -0.000 -0.000) 0.000 2.781 ( -0.000 -0.000 -0.000) 0.000 2.781 ( -0.000 -0.000 -0.000) 0.000 2.992 ( -0.000 -0.000 -15.101) 15.101 2.992 ( 0.000 0.000 15.101) 15.101 4.050 ( -0.000 -0.000 -13.627) 13.627 4.050 ( 0.000 0.000 13.627) 13.627 4.226 ( -0.000 -0.000 -0.000) 0.000 4.226 ( -0.000 -0.000 -0.000) 0.000 5.187 ( -0.000 -0.000 -0.000) 0.000 5.187 ( -0.000 -0.000 -0.000) 0.000 5.375 ( -0.000 -0.000 -23.497) 23.497 5.375 ( 0.000 0.000 23.497) 23.497 6.152 ( -0.000 -0.000 -2.650) 2.650 6.152 ( 0.000 0.000 2.650) 2.650 6.337 ( -0.000 -0.000 -0.000) 0.000 6.337 ( -0.000 -0.000 -0.000) 0.000 6.886 ( -0.000 -0.000 -0.000) 0.000 6.886 ( -0.000 -0.000 -0.000) 0.000 8.008 ( -0.000 -0.000 -0.000) 0.000 8.008 ( -0.000 -0.000 -0.000) 0.000 8.800 ( -0.000 -0.000 -45.146) 45.146 8.800 ( 0.000 0.000 45.146) 45.146 9.424 ( -0.000 -0.000 -3.601) 3.601 9.424 ( 0.000 0.000 3.601) 3.601 9.904 ( -0.000 -0.000 -0.000) 0.000 9.904 ( -0.000 -0.000 -0.000) 0.000 10.817 ( -0.000 -0.000 -0.000) 0.000 10.817 ( -0.000 -0.000 -0.000) 0.000 11.363 ( -0.000 -0.000 -0.000) 0.000 11.363 ( -0.000 -0.000 -0.000) 0.000 12.317 ( -0.000 -0.000 -4.266) 4.266 12.317 ( 0.000 0.000 4.266) 4.266 13.951 ( -0.000 -0.000 -4.311) 4.311 13.951 ( 0.000 0.000 4.311) 4.311 =================== 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 3/29160 10.0 4242.126 4242.126 6022.278 0.000 0.000 0.000 3/29160 20.0 651.762 651.762 896.870 0.000 0.000 0.000 3/29160 30.0 200.508 200.508 277.607 0.000 0.000 0.000 3/29160 40.0 86.071 86.071 121.794 0.000 0.000 0.000 3/29160 50.0 46.488 46.488 66.484 0.000 0.000 0.000 3/29160 60.0 29.330 29.330 41.835 0.000 0.000 0.000 3/29160 70.0 20.572 20.572 29.039 0.000 0.000 0.000 3/29160 80.0 15.539 15.539 21.636 0.000 0.000 0.000 3/29160 90.0 12.378 12.378 16.986 0.000 0.000 0.000 3/29160 100.0 10.252 10.252 13.873 0.000 0.000 0.000 3/29160 110.0 8.744 8.744 11.679 0.000 0.000 0.000 3/29160 120.0 7.626 7.626 10.067 0.000 0.000 0.000 3/29160 130.0 6.769 6.769 8.840 0.000 0.000 0.000 3/29160 140.0 6.092 6.092 7.880 0.000 0.000 0.000 3/29160 150.0 5.543 5.543 7.111 0.000 0.000 0.000 3/29160 160.0 5.091 5.091 6.481 0.000 0.000 0.000 3/29160 170.0 4.710 4.710 5.957 0.000 0.000 0.000 3/29160 180.0 4.386 4.386 5.514 0.000 0.000 0.000 3/29160 190.0 4.106 4.106 5.134 0.000 0.000 0.000 3/29160 200.0 3.862 3.862 4.805 0.000 0.000 0.000 3/29160 210.0 3.646 3.646 4.518 0.000 0.000 0.000 3/29160 220.0 3.455 3.455 4.265 0.000 0.000 0.000 3/29160 230.0 3.284 3.284 4.039 0.000 0.000 0.000 3/29160 240.0 3.129 3.129 3.837 0.000 0.000 0.000 3/29160 250.0 2.990 2.990 3.656 0.000 0.000 0.000 3/29160 260.0 2.862 2.862 3.491 0.000 0.000 0.000 3/29160 270.0 2.746 2.746 3.341 0.000 0.000 0.000 3/29160 280.0 2.639 2.639 3.204 0.000 0.000 0.000 3/29160 290.0 2.540 2.540 3.079 0.000 0.000 0.000 3/29160 300.0 2.449 2.449 2.963 0.000 0.000 0.000 3/29160 310.0 2.364 2.364 2.856 0.000 0.000 0.000 3/29160 320.0 2.286 2.286 2.756 0.000 0.000 0.000 3/29160 330.0 2.212 2.212 2.664 0.000 0.000 0.000 3/29160 340.0 2.143 2.143 2.577 0.000 0.000 0.000 3/29160 350.0 2.078 2.078 2.497 0.000 0.000 0.000 3/29160 360.0 2.018 2.018 2.421 0.000 0.000 0.000 3/29160 370.0 1.961 1.961 2.350 0.000 0.000 0.000 3/29160 380.0 1.907 1.907 2.283 0.000 0.000 0.000 3/29160 390.0 1.856 1.856 2.220 0.000 0.000 0.000 3/29160 400.0 1.807 1.807 2.161 0.000 0.000 0.000 3/29160 410.0 1.761 1.761 2.104 0.000 0.000 0.000 3/29160 420.0 1.718 1.718 2.051 0.000 0.000 0.000 3/29160 430.0 1.677 1.677 2.000 0.000 0.000 0.000 3/29160 440.0 1.637 1.637 1.952 0.000 0.000 0.000 3/29160 450.0 1.600 1.600 1.906 0.000 0.000 0.000 3/29160 460.0 1.564 1.564 1.862 0.000 0.000 0.000 3/29160 470.0 1.530 1.530 1.821 0.000 0.000 0.000 3/29160 480.0 1.497 1.497 1.781 0.000 0.000 0.000 3/29160 490.0 1.465 1.465 1.743 0.000 0.000 0.000 3/29160 500.0 1.435 1.435 1.706 0.000 0.000 0.000 3/29160 510.0 1.406 1.406 1.671 0.000 0.000 0.000 3/29160 520.0 1.379 1.379 1.638 0.000 0.000 0.000 3/29160 530.0 1.352 1.352 1.605 0.000 0.000 0.000 3/29160 540.0 1.327 1.327 1.575 0.000 0.000 0.000 3/29160 550.0 1.302 1.302 1.545 0.000 0.000 0.000 3/29160 560.0 1.278 1.278 1.516 0.000 0.000 0.000 3/29160 570.0 1.255 1.255 1.489 0.000 0.000 0.000 3/29160 580.0 1.233 1.233 1.462 0.000 0.000 0.000 3/29160 590.0 1.212 1.212 1.436 0.000 0.000 0.000 3/29160 600.0 1.192 1.192 1.412 0.000 0.000 0.000 3/29160 610.0 1.172 1.172 1.388 0.000 0.000 0.000 3/29160 620.0 1.152 1.152 1.365 0.000 0.000 0.000 3/29160 630.0 1.134 1.134 1.342 0.000 0.000 0.000 3/29160 640.0 1.116 1.116 1.321 0.000 0.000 0.000 3/29160 650.0 1.098 1.098 1.300 0.000 0.000 0.000 3/29160 660.0 1.082 1.082 1.280 0.000 0.000 0.000 3/29160 670.0 1.065 1.065 1.260 0.000 0.000 0.000 3/29160 680.0 1.049 1.049 1.241 0.000 0.000 0.000 3/29160 690.0 1.034 1.034 1.223 0.000 0.000 0.000 3/29160 700.0 1.019 1.019 1.205 0.000 0.000 0.000 3/29160 710.0 1.004 1.004 1.187 0.000 0.000 0.000 3/29160 720.0 0.990 0.990 1.171 0.000 0.000 0.000 3/29160 730.0 0.977 0.977 1.154 0.000 0.000 0.000 3/29160 740.0 0.963 0.963 1.138 0.000 0.000 0.000 3/29160 750.0 0.950 0.950 1.123 0.000 0.000 0.000 3/29160 760.0 0.938 0.938 1.108 0.000 0.000 0.000 3/29160 770.0 0.925 0.925 1.093 0.000 0.000 0.000 3/29160 780.0 0.913 0.913 1.079 0.000 0.000 0.000 3/29160 790.0 0.902 0.902 1.065 0.000 0.000 0.000 3/29160 800.0 0.890 0.890 1.051 0.000 0.000 0.000 3/29160 810.0 0.879 0.879 1.038 0.000 0.000 0.000 3/29160 820.0 0.868 0.868 1.025 0.000 0.000 0.000 3/29160 830.0 0.858 0.858 1.013 0.000 0.000 0.000 3/29160 840.0 0.848 0.848 1.000 0.000 0.000 0.000 3/29160 850.0 0.837 0.837 0.988 0.000 0.000 0.000 3/29160 860.0 0.828 0.828 0.977 0.000 0.000 0.000 3/29160 870.0 0.818 0.818 0.965 0.000 0.000 0.000 3/29160 880.0 0.809 0.809 0.954 0.000 0.000 0.000 3/29160 890.0 0.800 0.800 0.943 0.000 0.000 0.000 3/29160 900.0 0.791 0.791 0.933 0.000 0.000 0.000 3/29160 910.0 0.782 0.782 0.922 0.000 0.000 0.000 3/29160 920.0 0.773 0.773 0.912 0.000 0.000 0.000 3/29160 930.0 0.765 0.765 0.902 0.000 0.000 0.000 3/29160 940.0 0.757 0.757 0.892 0.000 0.000 0.000 3/29160 950.0 0.749 0.749 0.883 0.000 0.000 0.000 3/29160 960.0 0.741 0.741 0.874 0.000 0.000 0.000 3/29160 970.0 0.733 0.733 0.865 0.000 0.000 0.000 3/29160 980.0 0.726 0.726 0.856 0.000 0.000 0.000 3/29160 990.0 0.718 0.718 0.847 0.000 0.000 0.000 3/29160 1000.0 0.711 0.711 0.838 0.000 0.000 0.000 3/29160 Thermal conductivity related properties were written into "kappa-m1990.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:40:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|