----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:35:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.077846620000001 5.077846620000001 b 5.077846620000001 0.000000000000000 5.077846620000001 c 5.077846620000001 5.077846620000001 0.000000000000000 Atomic positions (fractional): *1 In 0.25018755033577 0.25018755033577 0.74981244966423 114.818 2 In 0.74981244966423 0.74981244966423 0.25018755033577 114.818 3 In 0.25018755033577 0.74981244966423 0.25018755033577 114.818 4 In 0.25018755033577 0.74981244966423 0.74981244966423 114.818 5 In 0.74981244966423 0.25018755033577 0.74981244966423 114.818 6 In 0.74981244966423 0.25018755033577 0.25018755033577 114.818 *7 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 *8 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 *9 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 *10 O 0.35165483345967 0.35165483345967 0.94503549962099 15.999 *11 O 0.62939643856606 0.11181068430183 0.62939643856606 15.999 12 O 0.94503549962099 0.35165483345967 0.35165483345967 15.999 13 O 0.62939643856606 0.62939643856606 0.11181068430183 15.999 14 O 0.35165483345967 0.94503549962099 0.35165483345967 15.999 15 O 0.11181068430183 0.62939643856606 0.62939643856606 15.999 16 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 17 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.155693240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.155693240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.155693240000002 Atomic positions (fractional): *1 In 0.50000000000000 0.00000000000000 0.75018755033577 114.818 > 1 2 In 0.00000000000000 0.00000000000000 0.74981244966423 114.818 > 2 3 In 0.50000000000000 0.75018755033577 0.00000000000000 114.818 > 3 4 In 0.74981244966423 0.00000000000000 0.00000000000000 114.818 > 4 5 In 0.50000000000000 0.24981244966423 0.00000000000000 114.818 > 5 6 In 0.25018755033577 0.00000000000000 0.00000000000000 114.818 > 6 *7 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 7 8 In 0.50000000000000 0.50000000000000 0.25018755033577 114.818 > 1 9 In 0.00000000000000 0.50000000000000 0.24981244966423 114.818 > 2 10 In 0.50000000000000 0.25018755033577 0.50000000000000 114.818 > 3 11 In 0.74981244966423 0.50000000000000 0.50000000000000 114.818 > 4 12 In 0.50000000000000 0.74981244966423 0.50000000000000 114.818 > 5 13 In 0.25018755033577 0.50000000000000 0.50000000000000 114.818 > 6 14 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 7 15 In 0.00000000000000 0.00000000000000 0.25018755033577 114.818 > 1 16 In 0.50000000000000 0.00000000000000 0.24981244966423 114.818 > 2 17 In 0.00000000000000 0.75018755033577 0.50000000000000 114.818 > 3 18 In 0.24981244966423 0.00000000000000 0.50000000000000 114.818 > 4 19 In 0.00000000000000 0.24981244966423 0.50000000000000 114.818 > 5 20 In 0.75018755033577 0.00000000000000 0.50000000000000 114.818 > 6 21 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 7 22 In 0.00000000000000 0.50000000000000 0.75018755033577 114.818 > 1 23 In 0.50000000000000 0.50000000000000 0.74981244966423 114.818 > 2 24 In 0.00000000000000 0.25018755033577 0.00000000000000 114.818 > 3 25 In 0.24981244966423 0.50000000000000 0.00000000000000 114.818 > 4 26 In 0.00000000000000 0.74981244966423 0.00000000000000 114.818 > 5 27 In 0.75018755033577 0.50000000000000 0.00000000000000 114.818 > 6 28 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 7 *29 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 8 30 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 8 31 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 8 32 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 8 *33 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 9 34 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 9 35 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 9 36 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 9 *37 O 0.64834516654033 0.14834516654033 0.85165483345967 15.999 > 10 *38 O 0.37060356143394 0.12939643856606 0.87060356143394 15.999 > 11 39 O 0.85165483345967 0.14834516654033 0.64834516654033 15.999 > 12 40 O 0.87060356143394 0.87060356143394 0.62939643856606 15.999 > 13 41 O 0.14834516654033 0.85165483345967 0.64834516654033 15.999 > 14 42 O 0.62939643856606 0.87060356143394 0.87060356143394 15.999 > 15 43 O 0.35165483345967 0.85165483345967 0.85165483345967 15.999 > 16 44 O 0.12939643856606 0.12939643856606 0.62939643856606 15.999 > 17 45 O 0.64834516654033 0.64834516654033 0.35165483345967 15.999 > 10 46 O 0.37060356143394 0.62939643856606 0.37060356143394 15.999 > 11 47 O 0.85165483345967 0.64834516654033 0.14834516654033 15.999 > 12 48 O 0.87060356143394 0.37060356143394 0.12939643856606 15.999 > 13 49 O 0.14834516654033 0.35165483345967 0.14834516654033 15.999 > 14 50 O 0.62939643856606 0.37060356143394 0.37060356143394 15.999 > 15 51 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 > 16 52 O 0.12939643856606 0.62939643856606 0.12939643856606 15.999 > 17 53 O 0.14834516654033 0.14834516654033 0.35165483345967 15.999 > 10 54 O 0.87060356143394 0.12939643856606 0.37060356143394 15.999 > 11 55 O 0.35165483345967 0.14834516654033 0.14834516654033 15.999 > 12 56 O 0.37060356143394 0.87060356143394 0.12939643856606 15.999 > 13 57 O 0.64834516654033 0.85165483345967 0.14834516654033 15.999 > 14 58 O 0.12939643856606 0.87060356143394 0.37060356143394 15.999 > 15 59 O 0.85165483345967 0.85165483345967 0.35165483345967 15.999 > 16 60 O 0.62939643856606 0.12939643856606 0.12939643856606 15.999 > 17 61 O 0.14834516654033 0.64834516654033 0.85165483345967 15.999 > 10 62 O 0.87060356143394 0.62939643856606 0.87060356143394 15.999 > 11 63 O 0.35165483345967 0.64834516654033 0.64834516654033 15.999 > 12 64 O 0.37060356143394 0.37060356143394 0.62939643856606 15.999 > 13 65 O 0.64834516654033 0.35165483345967 0.64834516654033 15.999 > 14 66 O 0.12939643856606 0.37060356143394 0.87060356143394 15.999 > 15 67 O 0.85165483345967 0.35165483345967 0.85165483345967 15.999 > 16 68 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 > 17 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.155693240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.155693240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.155693240000002 Atomic positions (fractional): *1 In 0.50000000000000 0.00000000000000 0.75018755033577 114.818 > 1 2 In 0.00000000000000 0.00000000000000 0.74981244966423 114.818 > 2 3 In 0.50000000000000 0.75018755033577 0.00000000000000 114.818 > 3 4 In 0.74981244966423 0.00000000000000 0.00000000000000 114.818 > 4 5 In 0.50000000000000 0.24981244966423 0.00000000000000 114.818 > 5 6 In 0.25018755033577 0.00000000000000 0.00000000000000 114.818 > 6 *7 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 7 8 In 0.50000000000000 0.50000000000000 0.25018755033577 114.818 > 1 9 In 0.00000000000000 0.50000000000000 0.24981244966423 114.818 > 2 10 In 0.50000000000000 0.25018755033577 0.50000000000000 114.818 > 3 11 In 0.74981244966423 0.50000000000000 0.50000000000000 114.818 > 4 12 In 0.50000000000000 0.74981244966423 0.50000000000000 114.818 > 5 13 In 0.25018755033577 0.50000000000000 0.50000000000000 114.818 > 6 14 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 7 15 In 0.00000000000000 0.00000000000000 0.25018755033577 114.818 > 1 16 In 0.50000000000000 0.00000000000000 0.24981244966423 114.818 > 2 17 In 0.00000000000000 0.75018755033577 0.50000000000000 114.818 > 3 18 In 0.24981244966423 0.00000000000000 0.50000000000000 114.818 > 4 19 In 0.00000000000000 0.24981244966423 0.50000000000000 114.818 > 5 20 In 0.75018755033577 0.00000000000000 0.50000000000000 114.818 > 6 21 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 7 22 In 0.00000000000000 0.50000000000000 0.75018755033577 114.818 > 1 23 In 0.50000000000000 0.50000000000000 0.74981244966423 114.818 > 2 24 In 0.00000000000000 0.25018755033577 0.00000000000000 114.818 > 3 25 In 0.24981244966423 0.50000000000000 0.00000000000000 114.818 > 4 26 In 0.00000000000000 0.74981244966423 0.00000000000000 114.818 > 5 27 In 0.75018755033577 0.50000000000000 0.00000000000000 114.818 > 6 28 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 7 *29 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 8 30 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 8 31 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 8 32 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 8 *33 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 9 34 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 9 35 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 9 36 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 9 *37 O 0.64834516654033 0.14834516654033 0.85165483345967 15.999 > 10 *38 O 0.37060356143394 0.12939643856606 0.87060356143394 15.999 > 11 39 O 0.85165483345967 0.14834516654033 0.64834516654033 15.999 > 12 40 O 0.87060356143394 0.87060356143394 0.62939643856606 15.999 > 13 41 O 0.14834516654033 0.85165483345967 0.64834516654033 15.999 > 14 42 O 0.62939643856606 0.87060356143394 0.87060356143394 15.999 > 15 43 O 0.35165483345967 0.85165483345967 0.85165483345967 15.999 > 16 44 O 0.12939643856606 0.12939643856606 0.62939643856606 15.999 > 17 45 O 0.64834516654033 0.64834516654033 0.35165483345967 15.999 > 10 46 O 0.37060356143394 0.62939643856606 0.37060356143394 15.999 > 11 47 O 0.85165483345967 0.64834516654033 0.14834516654033 15.999 > 12 48 O 0.87060356143394 0.37060356143394 0.12939643856606 15.999 > 13 49 O 0.14834516654033 0.35165483345967 0.14834516654033 15.999 > 14 50 O 0.62939643856606 0.37060356143394 0.37060356143394 15.999 > 15 51 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 > 16 52 O 0.12939643856606 0.62939643856606 0.12939643856606 15.999 > 17 53 O 0.14834516654033 0.14834516654033 0.35165483345967 15.999 > 10 54 O 0.87060356143394 0.12939643856606 0.37060356143394 15.999 > 11 55 O 0.35165483345967 0.14834516654033 0.14834516654033 15.999 > 12 56 O 0.37060356143394 0.87060356143394 0.12939643856606 15.999 > 13 57 O 0.64834516654033 0.85165483345967 0.14834516654033 15.999 > 14 58 O 0.12939643856606 0.87060356143394 0.37060356143394 15.999 > 15 59 O 0.85165483345967 0.85165483345967 0.35165483345967 15.999 > 16 60 O 0.62939643856606 0.12939643856606 0.12939643856606 15.999 > 17 61 O 0.14834516654033 0.64834516654033 0.85165483345967 15.999 > 10 62 O 0.87060356143394 0.62939643856606 0.87060356143394 15.999 > 11 63 O 0.35165483345967 0.64834516654033 0.64834516654033 15.999 > 12 64 O 0.37060356143394 0.37060356143394 0.62939643856606 15.999 > 13 65 O 0.64834516654033 0.35165483345967 0.64834516654033 15.999 > 14 66 O 0.12939643856606 0.37060356143394 0.87060356143394 15.999 > 15 67 O 0.85165483345967 0.35165483345967 0.85165483345967 15.999 > 16 68 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 > 17 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1029868 0.0000000 0.0000000 0.0000000 13.1029868 0.0000000 0.0000000 0.0000000 13.1029868 -------------------------- Born effective charges -------------------------- 1 In 2.9652422 -0.0352120 0.0000000 -0.0352120 2.9652422 0.0000000 0.0000000 0.0000000 3.1633931 2 In 2.9652422 0.0352120 0.0000000 0.0352120 2.9652422 0.0000000 0.0000000 0.0000000 3.1633931 3 In 2.9652422 0.0000000 -0.0352120 0.0000000 3.1633931 0.0000000 -0.0352120 0.0000000 2.9652422 4 In 3.1633931 0.0000000 0.0000000 0.0000000 2.9652422 0.0352120 0.0000000 0.0352120 2.9652422 5 In 2.9652422 0.0000000 0.0352120 0.0000000 3.1633931 0.0000000 0.0352120 0.0000000 2.9652422 6 In 3.1633931 0.0000000 0.0000000 0.0000000 2.9652422 -0.0352120 0.0000000 -0.0352120 2.9652422 7 In 3.3771861 0.0000000 0.0000000 0.0000000 3.3771861 0.0000000 0.0000000 0.0000000 3.3771861 8 Ge 3.1553620 0.0000000 0.0000000 0.0000000 3.1553620 0.0000000 0.0000000 0.0000000 3.1553620 9 Ir -3.3142271 0.0000000 0.0000000 0.0000000 -3.3142271 0.0000000 0.0000000 0.0000000 -3.3142271 10 O -2.6116437 -0.0922388 0.0922388 -0.0922388 -2.6116437 0.0922388 0.0922388 0.0922388 -2.6116437 11 O -2.7398753 -0.3358850 0.3358850 -0.3358850 -2.7398753 -0.3358850 0.3358850 -0.3358850 -2.7398753 12 O -2.6116437 0.0922388 0.0922388 0.0922388 -2.6116437 -0.0922388 0.0922388 -0.0922388 -2.6116437 13 O -2.7398753 0.3358850 -0.3358850 0.3358850 -2.7398753 -0.3358850 -0.3358850 -0.3358850 -2.7398753 14 O -2.6116437 0.0922388 -0.0922388 0.0922388 -2.6116437 0.0922388 -0.0922388 0.0922388 -2.6116437 15 O -2.7398753 -0.3358850 -0.3358850 -0.3358850 -2.7398753 0.3358850 -0.3358850 0.3358850 -2.7398753 16 O -2.6116437 -0.0922388 -0.0922388 -0.0922388 -2.6116437 -0.0922388 -0.0922388 -0.0922388 -2.6116437 17 O -2.7398753 0.3358850 0.3358850 0.3358850 -2.7398753 0.3358850 0.3358850 0.3358850 -2.7398753 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 6729/6729 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 270 Number of blocks in projector: 270 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (270, 260), data: False |-- (126, 119), data: True |-- (144, 141), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.179 Solver_block: 160 / 160 - Time: 0.094 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.276 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 204/204 Permutation basis: 6729/6729 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 270 Number of blocks in projector: 270 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (270, 260), data: False |-- (126, 119), data: True |-- (144, 141), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 14:35:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:35:40]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.077846620000001 5.077846620000001 b 5.077846620000001 0.000000000000000 5.077846620000001 c 5.077846620000001 5.077846620000001 0.000000000000000 Atomic positions (fractional): 1 In 0.25018755033577 0.25018755033577 0.74981244966423 114.818 2 In 0.74981244966423 0.74981244966423 0.25018755033577 114.818 3 In 0.25018755033577 0.74981244966423 0.25018755033577 114.818 4 In 0.25018755033577 0.74981244966423 0.74981244966423 114.818 5 In 0.74981244966423 0.25018755033577 0.74981244966423 114.818 6 In 0.74981244966423 0.25018755033577 0.25018755033577 114.818 7 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 8 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 9 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 10 O 0.35165483345967 0.35165483345967 0.94503549962099 15.999 11 O 0.62939643856606 0.11181068430183 0.62939643856606 15.999 12 O 0.94503549962099 0.35165483345967 0.35165483345967 15.999 13 O 0.62939643856606 0.62939643856606 0.11181068430183 15.999 14 O 0.35165483345967 0.94503549962099 0.35165483345967 15.999 15 O 0.11181068430183 0.62939643856606 0.62939643856606 15.999 16 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 17 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.155693240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.155693240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.155693240000002 Atomic positions (fractional): 1 In 0.50000000000000 0.00000000000000 0.75018755033577 114.818 > 1 2 In 0.00000000000000 0.00000000000000 0.74981244966423 114.818 > 2 3 In 0.50000000000000 0.75018755033577 0.00000000000000 114.818 > 3 4 In 0.74981244966423 0.00000000000000 0.00000000000000 114.818 > 4 5 In 0.50000000000000 0.24981244966423 0.00000000000000 114.818 > 5 6 In 0.25018755033577 0.00000000000000 0.00000000000000 114.818 > 6 7 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 7 8 In 0.50000000000000 0.50000000000000 0.25018755033577 114.818 > 1 9 In 0.00000000000000 0.50000000000000 0.24981244966423 114.818 > 2 10 In 0.50000000000000 0.25018755033577 0.50000000000000 114.818 > 3 11 In 0.74981244966423 0.50000000000000 0.50000000000000 114.818 > 4 12 In 0.50000000000000 0.74981244966423 0.50000000000000 114.818 > 5 13 In 0.25018755033577 0.50000000000000 0.50000000000000 114.818 > 6 14 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 7 15 In 0.00000000000000 0.00000000000000 0.25018755033577 114.818 > 1 16 In 0.50000000000000 0.00000000000000 0.24981244966423 114.818 > 2 17 In 0.00000000000000 0.75018755033577 0.50000000000000 114.818 > 3 18 In 0.24981244966423 0.00000000000000 0.50000000000000 114.818 > 4 19 In 0.00000000000000 0.24981244966423 0.50000000000000 114.818 > 5 20 In 0.75018755033577 0.00000000000000 0.50000000000000 114.818 > 6 21 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 7 22 In 0.00000000000000 0.50000000000000 0.75018755033577 114.818 > 1 23 In 0.50000000000000 0.50000000000000 0.74981244966423 114.818 > 2 24 In 0.00000000000000 0.25018755033577 0.00000000000000 114.818 > 3 25 In 0.24981244966423 0.50000000000000 0.00000000000000 114.818 > 4 26 In 0.00000000000000 0.74981244966423 0.00000000000000 114.818 > 5 27 In 0.75018755033577 0.50000000000000 0.00000000000000 114.818 > 6 28 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 7 29 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 29 30 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 29 31 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 29 32 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 29 33 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 33 34 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 33 35 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 33 36 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 33 37 O 0.64834516654033 0.14834516654033 0.85165483345967 15.999 > 37 38 O 0.37060356143394 0.12939643856606 0.87060356143394 15.999 > 38 39 O 0.85165483345967 0.14834516654033 0.64834516654033 15.999 > 39 40 O 0.87060356143394 0.87060356143394 0.62939643856606 15.999 > 40 41 O 0.14834516654033 0.85165483345967 0.64834516654033 15.999 > 41 42 O 0.62939643856606 0.87060356143394 0.87060356143394 15.999 > 42 43 O 0.35165483345967 0.85165483345967 0.85165483345967 15.999 > 43 44 O 0.12939643856606 0.12939643856606 0.62939643856606 15.999 > 44 45 O 0.64834516654033 0.64834516654033 0.35165483345967 15.999 > 37 46 O 0.37060356143394 0.62939643856606 0.37060356143394 15.999 > 38 47 O 0.85165483345967 0.64834516654033 0.14834516654033 15.999 > 39 48 O 0.87060356143394 0.37060356143394 0.12939643856606 15.999 > 40 49 O 0.14834516654033 0.35165483345967 0.14834516654033 15.999 > 41 50 O 0.62939643856606 0.37060356143394 0.37060356143394 15.999 > 42 51 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 > 43 52 O 0.12939643856606 0.62939643856606 0.12939643856606 15.999 > 44 53 O 0.14834516654033 0.14834516654033 0.35165483345967 15.999 > 37 54 O 0.87060356143394 0.12939643856606 0.37060356143394 15.999 > 38 55 O 0.35165483345967 0.14834516654033 0.14834516654033 15.999 > 39 56 O 0.37060356143394 0.87060356143394 0.12939643856606 15.999 > 40 57 O 0.64834516654033 0.85165483345967 0.14834516654033 15.999 > 41 58 O 0.12939643856606 0.87060356143394 0.37060356143394 15.999 > 42 59 O 0.85165483345967 0.85165483345967 0.35165483345967 15.999 > 43 60 O 0.62939643856606 0.12939643856606 0.12939643856606 15.999 > 44 61 O 0.14834516654033 0.64834516654033 0.85165483345967 15.999 > 37 62 O 0.87060356143394 0.62939643856606 0.87060356143394 15.999 > 38 63 O 0.35165483345967 0.64834516654033 0.64834516654033 15.999 > 39 64 O 0.37060356143394 0.37060356143394 0.62939643856606 15.999 > 40 65 O 0.64834516654033 0.35165483345967 0.64834516654033 15.999 > 41 66 O 0.12939643856606 0.37060356143394 0.87060356143394 15.999 > 42 67 O 0.85165483345967 0.35165483345967 0.85165483345967 15.999 > 43 68 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.1029868 0.0000000 0.0000000 0.0000000 13.1029868 0.0000000 0.0000000 0.0000000 13.1029868 -------------------------- Born effective charges -------------------------- 1 In 2.9652422 -0.0352120 0.0000000 -0.0352120 2.9652422 0.0000000 0.0000000 0.0000000 3.1633931 2 In 2.9652422 0.0352120 0.0000000 0.0352120 2.9652422 0.0000000 0.0000000 0.0000000 3.1633931 3 In 2.9652422 0.0000000 -0.0352120 0.0000000 3.1633931 0.0000000 -0.0352120 0.0000000 2.9652422 4 In 3.1633931 0.0000000 0.0000000 0.0000000 2.9652422 0.0352120 0.0000000 0.0352120 2.9652422 5 In 2.9652422 0.0000000 0.0352120 0.0000000 3.1633931 0.0000000 0.0352120 0.0000000 2.9652422 6 In 3.1633931 0.0000000 0.0000000 0.0000000 2.9652422 -0.0352120 0.0000000 -0.0352120 2.9652422 7 In 3.3771861 0.0000000 0.0000000 0.0000000 3.3771861 0.0000000 0.0000000 0.0000000 3.3771861 8 Ge 3.1553620 0.0000000 0.0000000 0.0000000 3.1553620 0.0000000 0.0000000 0.0000000 3.1553620 9 Ir -3.3142271 0.0000000 0.0000000 0.0000000 -3.3142271 0.0000000 0.0000000 0.0000000 -3.3142271 10 O -2.6116437 -0.0922388 0.0922388 -0.0922388 -2.6116437 0.0922388 0.0922388 0.0922388 -2.6116437 11 O -2.7398753 -0.3358850 0.3358850 -0.3358850 -2.7398753 -0.3358850 0.3358850 -0.3358850 -2.7398753 12 O -2.6116437 0.0922388 0.0922388 0.0922388 -2.6116437 -0.0922388 0.0922388 -0.0922388 -2.6116437 13 O -2.7398753 0.3358850 -0.3358850 0.3358850 -2.7398753 -0.3358850 -0.3358850 -0.3358850 -2.7398753 14 O -2.6116437 0.0922388 -0.0922388 0.0922388 -2.6116437 0.0922388 -0.0922388 0.0922388 -2.6116437 15 O -2.7398753 -0.3358850 -0.3358850 -0.3358850 -2.7398753 0.3358850 -0.3358850 0.3358850 -2.7398753 16 O -2.6116437 -0.0922388 -0.0922388 -0.0922388 -2.6116437 -0.0922388 -0.0922388 -0.0922388 -2.6116437 17 O -2.7398753 0.3358850 0.3358850 0.3358850 -2.7398753 0.3358850 0.3358850 0.3358850 -2.7398753 ---------------------------------------------------------------------------- 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[ 7, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 38, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000057 (xzy) -0.00000057 (xzy) -0.00000057 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 14:35:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:35:44]------------------------- 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): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: F-43m (216) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 5.077846620000001 5.077846620000001 b 5.077846620000001 0.000000000000000 5.077846620000001 c 5.077846620000001 5.077846620000001 0.000000000000000 Atomic positions (fractional): 1 In 0.25018755033577 0.25018755033577 0.74981244966423 114.818 2 In 0.74981244966423 0.74981244966423 0.25018755033577 114.818 3 In 0.25018755033577 0.74981244966423 0.25018755033577 114.818 4 In 0.25018755033577 0.74981244966423 0.74981244966423 114.818 5 In 0.74981244966423 0.25018755033577 0.74981244966423 114.818 6 In 0.74981244966423 0.25018755033577 0.25018755033577 114.818 7 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 8 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 9 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 10 O 0.35165483345967 0.35165483345967 0.94503549962099 15.999 11 O 0.62939643856606 0.11181068430183 0.62939643856606 15.999 12 O 0.94503549962099 0.35165483345967 0.35165483345967 15.999 13 O 0.62939643856606 0.62939643856606 0.11181068430183 15.999 14 O 0.35165483345967 0.94503549962099 0.35165483345967 15.999 15 O 0.11181068430183 0.62939643856606 0.62939643856606 15.999 16 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 17 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.155693240000002 0.000000000000000 0.000000000000000 b 0.000000000000000 10.155693240000002 0.000000000000000 c 0.000000000000000 0.000000000000000 10.155693240000002 Atomic positions (fractional): 1 In 0.50000000000000 0.00000000000000 0.75018755033577 114.818 > 1 2 In 0.00000000000000 0.00000000000000 0.74981244966423 114.818 > 2 3 In 0.50000000000000 0.75018755033577 0.00000000000000 114.818 > 3 4 In 0.74981244966423 0.00000000000000 0.00000000000000 114.818 > 4 5 In 0.50000000000000 0.24981244966423 0.00000000000000 114.818 > 5 6 In 0.25018755033577 0.00000000000000 0.00000000000000 114.818 > 6 7 In 0.25000000000000 0.25000000000000 0.75000000000000 114.818 > 7 8 In 0.50000000000000 0.50000000000000 0.25018755033577 114.818 > 1 9 In 0.00000000000000 0.50000000000000 0.24981244966423 114.818 > 2 10 In 0.50000000000000 0.25018755033577 0.50000000000000 114.818 > 3 11 In 0.74981244966423 0.50000000000000 0.50000000000000 114.818 > 4 12 In 0.50000000000000 0.74981244966423 0.50000000000000 114.818 > 5 13 In 0.25018755033577 0.50000000000000 0.50000000000000 114.818 > 6 14 In 0.25000000000000 0.75000000000000 0.25000000000000 114.818 > 7 15 In 0.00000000000000 0.00000000000000 0.25018755033577 114.818 > 1 16 In 0.50000000000000 0.00000000000000 0.24981244966423 114.818 > 2 17 In 0.00000000000000 0.75018755033577 0.50000000000000 114.818 > 3 18 In 0.24981244966423 0.00000000000000 0.50000000000000 114.818 > 4 19 In 0.00000000000000 0.24981244966423 0.50000000000000 114.818 > 5 20 In 0.75018755033577 0.00000000000000 0.50000000000000 114.818 > 6 21 In 0.75000000000000 0.25000000000000 0.25000000000000 114.818 > 7 22 In 0.00000000000000 0.50000000000000 0.75018755033577 114.818 > 1 23 In 0.50000000000000 0.50000000000000 0.74981244966423 114.818 > 2 24 In 0.00000000000000 0.25018755033577 0.00000000000000 114.818 > 3 25 In 0.24981244966423 0.50000000000000 0.00000000000000 114.818 > 4 26 In 0.00000000000000 0.74981244966423 0.00000000000000 114.818 > 5 27 In 0.75018755033577 0.50000000000000 0.00000000000000 114.818 > 6 28 In 0.75000000000000 0.75000000000000 0.75000000000000 114.818 > 7 29 Ge 0.25000000000000 0.75000000000000 0.75000000000000 72.640 > 29 30 Ge 0.25000000000000 0.25000000000000 0.25000000000000 72.640 > 29 31 Ge 0.75000000000000 0.75000000000000 0.25000000000000 72.640 > 29 32 Ge 0.75000000000000 0.25000000000000 0.75000000000000 72.640 > 29 33 Ir 0.00000000000000 0.00000000000000 0.00000000000000 192.217 > 33 34 Ir 0.00000000000000 0.50000000000000 0.50000000000000 192.217 > 33 35 Ir 0.50000000000000 0.00000000000000 0.50000000000000 192.217 > 33 36 Ir 0.50000000000000 0.50000000000000 0.00000000000000 192.217 > 33 37 O 0.64834516654033 0.14834516654033 0.85165483345967 15.999 > 37 38 O 0.37060356143394 0.12939643856606 0.87060356143394 15.999 > 38 39 O 0.85165483345967 0.14834516654033 0.64834516654033 15.999 > 39 40 O 0.87060356143394 0.87060356143394 0.62939643856606 15.999 > 40 41 O 0.14834516654033 0.85165483345967 0.64834516654033 15.999 > 41 42 O 0.62939643856606 0.87060356143394 0.87060356143394 15.999 > 42 43 O 0.35165483345967 0.85165483345967 0.85165483345967 15.999 > 43 44 O 0.12939643856606 0.12939643856606 0.62939643856606 15.999 > 44 45 O 0.64834516654033 0.64834516654033 0.35165483345967 15.999 > 37 46 O 0.37060356143394 0.62939643856606 0.37060356143394 15.999 > 38 47 O 0.85165483345967 0.64834516654033 0.14834516654033 15.999 > 39 48 O 0.87060356143394 0.37060356143394 0.12939643856606 15.999 > 40 49 O 0.14834516654033 0.35165483345967 0.14834516654033 15.999 > 41 50 O 0.62939643856606 0.37060356143394 0.37060356143394 15.999 > 42 51 O 0.35165483345967 0.35165483345967 0.35165483345967 15.999 > 43 52 O 0.12939643856606 0.62939643856606 0.12939643856606 15.999 > 44 53 O 0.14834516654033 0.14834516654033 0.35165483345967 15.999 > 37 54 O 0.87060356143394 0.12939643856606 0.37060356143394 15.999 > 38 55 O 0.35165483345967 0.14834516654033 0.14834516654033 15.999 > 39 56 O 0.37060356143394 0.87060356143394 0.12939643856606 15.999 > 40 57 O 0.64834516654033 0.85165483345967 0.14834516654033 15.999 > 41 58 O 0.12939643856606 0.87060356143394 0.37060356143394 15.999 > 42 59 O 0.85165483345967 0.85165483345967 0.35165483345967 15.999 > 43 60 O 0.62939643856606 0.12939643856606 0.12939643856606 15.999 > 44 61 O 0.14834516654033 0.64834516654033 0.85165483345967 15.999 > 37 62 O 0.87060356143394 0.62939643856606 0.87060356143394 15.999 > 38 63 O 0.35165483345967 0.64834516654033 0.64834516654033 15.999 > 39 64 O 0.37060356143394 0.37060356143394 0.62939643856606 15.999 > 40 65 O 0.64834516654033 0.35165483345967 0.64834516654033 15.999 > 41 66 O 0.12939643856606 0.37060356143394 0.87060356143394 15.999 > 42 67 O 0.85165483345967 0.35165483345967 0.85165483345967 15.999 > 43 68 O 0.62939643856606 0.62939643856606 0.62939643856606 15.999 > 44 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.1029868 0.0000000 0.0000000 0.0000000 13.1029868 0.0000000 0.0000000 0.0000000 13.1029868 -------------------------- Born effective charges -------------------------- 1 In 2.9652422 -0.0352120 0.0000000 -0.0352120 2.9652422 0.0000000 0.0000000 0.0000000 3.1633931 2 In 2.9652422 0.0352120 0.0000000 0.0352120 2.9652422 0.0000000 0.0000000 0.0000000 3.1633931 3 In 2.9652422 0.0000000 -0.0352120 0.0000000 3.1633931 0.0000000 -0.0352120 0.0000000 2.9652422 4 In 3.1633931 0.0000000 0.0000000 0.0000000 2.9652422 0.0352120 0.0000000 0.0352120 2.9652422 5 In 2.9652422 0.0000000 0.0352120 0.0000000 3.1633931 0.0000000 0.0352120 0.0000000 2.9652422 6 In 3.1633931 0.0000000 0.0000000 0.0000000 2.9652422 -0.0352120 0.0000000 -0.0352120 2.9652422 7 In 3.3771861 0.0000000 0.0000000 0.0000000 3.3771861 0.0000000 0.0000000 0.0000000 3.3771861 8 Ge 3.1553620 0.0000000 0.0000000 0.0000000 3.1553620 0.0000000 0.0000000 0.0000000 3.1553620 9 Ir -3.3142271 0.0000000 0.0000000 0.0000000 -3.3142271 0.0000000 0.0000000 0.0000000 -3.3142271 10 O -2.6116437 -0.0922388 0.0922388 -0.0922388 -2.6116437 0.0922388 0.0922388 0.0922388 -2.6116437 11 O -2.7398753 -0.3358850 0.3358850 -0.3358850 -2.7398753 -0.3358850 0.3358850 -0.3358850 -2.7398753 12 O -2.6116437 0.0922388 0.0922388 0.0922388 -2.6116437 -0.0922388 0.0922388 -0.0922388 -2.6116437 13 O -2.7398753 0.3358850 -0.3358850 0.3358850 -2.7398753 -0.3358850 -0.3358850 -0.3358850 -2.7398753 14 O -2.6116437 0.0922388 -0.0922388 0.0922388 -2.6116437 0.0922388 -0.0922388 0.0922388 -2.6116437 15 O -2.7398753 -0.3358850 -0.3358850 -0.3358850 -2.7398753 0.3358850 -0.3358850 0.3358850 -2.7398753 16 O -2.6116437 -0.0922388 -0.0922388 -0.0922388 -2.6116437 -0.0922388 -0.0922388 -0.0922388 -2.6116437 17 O -2.7398753 0.3358850 0.3358850 0.3358850 -2.7398753 0.3358850 0.3358850 0.3358850 -2.7398753 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000057 (xzy) -0.00000057 (xzy) -0.00000057 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.65, Number of G-points: 307, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.765 ( 0.000 0.000 0.000) 0.000 1.765 ( -0.000 0.000 -0.000) 0.000 1.765 ( -0.000 0.000 0.000) 0.000 2.413 ( -0.000 0.000 -0.000) 0.000 2.413 ( 0.000 0.000 0.000) 0.000 2.413 ( -0.000 0.000 -0.000) 0.000 2.844 ( -0.000 0.000 0.000) 0.000 2.844 ( -0.000 0.000 -0.000) 0.000 2.844 ( 0.000 0.000 -0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.531 ( -0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 0.000) 0.000 5.294 ( 0.000 0.000 -0.000) 0.000 5.523 ( 0.000 0.000 -0.000) 0.000 5.523 ( -0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 0.000 0.000) 0.000 5.715 ( 0.000 -0.000 0.000) 0.000 5.715 ( 0.000 -0.000 0.000) 0.000 7.249 ( -0.000 -0.000 0.000) 0.000 7.249 ( -0.000 0.000 0.000) 0.000 7.249 ( 0.000 -0.000 -0.000) 0.000 7.266 ( -0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 7.267 ( -0.000 0.000 -0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 9.743 ( 0.000 0.000 -0.000) 0.000 9.743 ( 0.000 0.000 -0.000) 0.000 10.548 ( 0.000 0.000 0.000) 0.000 10.548 ( -0.000 0.000 0.000) 0.000 10.548 ( 0.000 0.000 0.000) 0.000 11.584 ( 0.000 0.000 -0.000) 0.000 11.584 ( 0.000 0.000 -0.000) 0.000 11.584 ( -0.000 0.000 0.000) 0.000 11.763 ( 0.000 0.000 0.000) 0.000 11.763 ( 0.000 0.000 -0.000) 0.000 11.763 ( -0.000 0.000 0.000) 0.000 12.754 ( 0.000 0.000 0.000) 0.000 12.754 ( -0.000 0.000 0.000) 0.000 12.756 ( 0.000 0.000 -0.000) 0.000 12.756 ( 0.000 0.000 0.000) 0.000 12.756 ( 0.000 0.000 0.000) 0.000 14.426 ( -0.000 0.000 0.000) 0.000 18.789 ( 0.000 0.000 0.000) 0.000 18.789 ( -0.000 0.000 0.000) 0.000 18.789 ( 0.000 -0.000 0.000) 0.000 20.368 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( -17.671 17.671 17.671) 30.607 0.594 ( -17.671 17.671 17.671) 30.607 0.850 ( -25.799 25.799 25.799) 44.685 1.766 ( -0.084 0.084 0.084) 0.146 1.825 ( -3.489 3.489 3.489) 6.043 1.825 ( -3.489 3.489 3.489) 6.043 2.420 ( -0.290 0.290 0.290) 0.503 2.420 ( -0.290 0.290 0.290) 0.503 2.556 ( -7.174 7.174 7.174) 12.426 2.819 ( 1.467 -1.467 -1.467) 2.541 2.884 ( -2.504 2.504 2.504) 4.338 2.884 ( -2.504 2.504 2.504) 4.338 3.473 ( 3.406 -3.406 -3.406) 5.900 3.473 ( 3.406 -3.406 -3.406) 5.900 3.662 ( -2.883 2.883 2.883) 4.994 5.255 ( 2.249 -2.249 -2.249) 3.896 5.255 ( 2.249 -2.249 -2.249) 3.896 5.496 ( 1.523 -1.523 -1.523) 2.639 5.496 ( 1.523 -1.523 -1.523) 2.639 5.602 ( 6.583 -6.583 -6.583) 11.403 5.759 ( -2.508 2.508 2.508) 4.343 5.759 ( -2.508 2.508 2.508) 4.343 5.935 ( 4.076 -4.076 -4.076) 7.060 7.031 ( 7.686 -7.686 -7.686) 13.312 7.237 ( 0.835 -0.835 -0.835) 1.447 7.237 ( 0.835 -0.835 -0.835) 1.447 7.251 ( -0.129 0.129 0.129) 0.223 7.326 ( -3.627 3.627 3.627) 6.282 7.326 ( -3.627 3.627 3.627) 6.282 7.482 ( -5.389 5.389 5.389) 9.333 9.736 ( 0.427 -0.427 -0.427) 0.740 9.736 ( 0.427 -0.427 -0.427) 0.740 10.494 ( 3.106 -3.106 -3.106) 5.380 10.494 ( 3.106 -3.106 -3.106) 5.380 11.230 ( -0.404 0.404 0.404) 0.699 11.531 ( 2.785 -2.785 -2.785) 4.823 11.531 ( 2.785 -2.785 -2.785) 4.823 11.584 ( 0.004 -0.004 -0.004) 0.007 11.801 ( -1.867 1.867 1.867) 3.234 11.801 ( -1.867 1.867 1.867) 3.234 12.722 ( -0.625 0.625 0.625) 1.082 12.724 ( 0.164 -0.164 -0.164) 0.284 12.724 ( 0.164 -0.164 -0.164) 0.284 12.838 ( -3.109 3.109 3.109) 5.385 12.838 ( -3.109 3.109 3.109) 5.385 12.998 ( -0.928 0.928 0.928) 1.607 14.388 ( 2.183 -2.183 -2.183) 3.782 18.790 ( -0.059 0.059 0.059) 0.103 18.790 ( -0.059 0.059 0.059) 0.103 19.025 ( -3.293 3.293 3.293) 5.704 20.369 ( -0.053 0.053 0.053) 0.092 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( -15.724 15.724 15.724) 27.235 1.146 ( -15.724 15.724 15.724) 27.235 1.690 ( -25.255 25.255 25.255) 43.743 1.772 ( -0.305 0.305 0.305) 0.528 1.971 ( -4.918 4.918 4.918) 8.518 1.971 ( -4.918 4.918 4.918) 8.518 2.422 ( 0.207 -0.207 -0.207) 0.358 2.422 ( 0.207 -0.207 -0.207) 0.358 2.753 ( 2.415 -2.415 -2.415) 4.183 2.873 ( -11.521 11.521 11.521) 19.956 3.001 ( -4.136 4.136 4.136) 7.164 3.001 ( -4.136 4.136 4.136) 7.164 3.326 ( 5.009 -5.009 -5.009) 8.675 3.326 ( 5.009 -5.009 -5.009) 8.675 3.783 ( -4.116 4.116 4.116) 7.129 5.158 ( 3.512 -3.512 -3.512) 6.082 5.158 ( 3.512 -3.512 -3.512) 6.082 5.284 ( 12.573 -12.573 -12.573) 21.776 5.433 ( 2.157 -2.157 -2.157) 3.737 5.433 ( 2.157 -2.157 -2.157) 3.737 5.755 ( 6.598 -6.598 -6.598) 11.428 5.859 ( -3.253 3.253 3.253) 5.634 5.859 ( -3.253 3.253 3.253) 5.634 6.782 ( 7.294 -7.294 -7.294) 12.634 7.200 ( 1.340 -1.340 -1.340) 2.322 7.200 ( 1.340 -1.340 -1.340) 2.322 7.257 ( -0.196 0.196 0.196) 0.340 7.486 ( -5.707 5.707 5.707) 9.885 7.486 ( -5.707 5.707 5.707) 9.885 7.625 ( -3.348 3.348 3.348) 5.799 9.714 ( 0.963 -0.963 -0.963) 1.668 9.714 ( 0.963 -0.963 -0.963) 1.668 10.364 ( 4.439 -4.439 -4.439) 7.689 10.364 ( 4.439 -4.439 -4.439) 7.689 11.248 ( -0.640 0.640 0.640) 1.108 11.427 ( 3.253 -3.253 -3.253) 5.634 11.427 ( 3.253 -3.253 -3.253) 5.634 11.583 ( 0.006 -0.006 -0.006) 0.011 11.868 ( -2.103 2.103 2.103) 3.642 11.868 ( -2.103 2.103 2.103) 3.642 12.735 ( -0.608 0.608 0.608) 1.052 12.735 ( -0.608 0.608 0.608) 1.052 12.754 ( -1.363 1.363 1.363) 2.361 12.947 ( -3.319 3.319 3.319) 5.749 12.947 ( -3.319 3.319 3.319) 5.749 13.034 ( -1.131 1.131 1.131) 1.959 14.294 ( 3.278 -3.278 -3.278) 5.678 18.793 ( -0.107 0.107 0.107) 0.186 18.793 ( -0.107 0.107 0.107) 0.186 19.167 ( -5.047 5.047 5.047) 8.742 20.369 ( 0.088 -0.088 -0.088) 0.152 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( -12.331 12.331 12.331) 21.358 1.611 ( -12.331 12.331 12.331) 21.358 1.786 ( -0.502 0.502 0.502) 0.869 2.111 ( -2.949 2.949 2.949) 5.108 2.111 ( -2.949 2.949 2.949) 5.108 2.421 ( -0.631 0.631 0.631) 1.092 2.421 ( -0.631 0.631 0.631) 1.092 2.502 ( -24.052 24.052 24.052) 41.659 2.672 ( 2.346 -2.346 -2.346) 4.063 3.041 ( 3.919 -3.919 -3.919) 6.788 3.041 ( 3.919 -3.919 -3.919) 6.788 3.252 ( -2.503 2.503 2.503) 4.336 3.252 ( -2.503 2.503 2.503) 4.336 3.264 ( -11.416 11.416 11.416) 19.773 3.904 ( -2.781 2.781 2.781) 4.817 4.798 ( 16.533 -16.533 -16.533) 28.636 5.038 ( 3.516 -3.516 -3.516) 6.089 5.038 ( 3.516 -3.516 -3.516) 6.089 5.366 ( 1.765 -1.765 -1.765) 3.057 5.366 ( 1.765 -1.765 -1.765) 3.057 5.527 ( 6.788 -6.788 -6.788) 11.758 5.956 ( -2.487 2.487 2.487) 4.308 5.956 ( -2.487 2.487 2.487) 4.308 6.567 ( 5.553 -5.553 -5.553) 9.617 7.157 ( 1.187 -1.187 -1.187) 2.056 7.157 ( 1.187 -1.187 -1.187) 2.056 7.263 ( -0.172 0.172 0.172) 0.298 7.674 ( -5.303 5.303 5.303) 9.185 7.674 ( -5.303 5.303 5.303) 9.185 7.705 ( -1.590 1.590 1.590) 2.753 9.675 ( 1.344 -1.344 -1.344) 2.327 9.675 ( 1.344 -1.344 -1.344) 2.327 10.225 ( 3.665 -3.665 -3.665) 6.348 10.225 ( 3.665 -3.665 -3.665) 6.348 11.268 ( -0.568 0.568 0.568) 0.985 11.332 ( 2.373 -2.373 -2.373) 4.110 11.332 ( 2.373 -2.373 -2.373) 4.110 11.583 ( 0.005 -0.005 -0.005) 0.009 11.932 ( -1.714 1.714 1.714) 2.970 11.932 ( -1.714 1.714 1.714) 2.970 12.754 ( -0.455 0.455 0.455) 0.788 12.754 ( -0.455 0.455 0.455) 0.788 12.808 ( -1.751 1.751 1.751) 3.033 13.044 ( -2.460 2.460 2.460) 4.261 13.044 ( -2.460 2.460 2.460) 4.261 13.063 ( -0.579 0.579 0.579) 1.002 14.190 ( 2.846 -2.846 -2.846) 4.929 18.797 ( -0.111 0.111 0.111) 0.193 18.797 ( -0.111 0.111 0.111) 0.193 19.331 ( -4.527 4.527 4.527) 7.840 20.362 ( 0.314 -0.314 -0.314) 0.545 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.800 ( -0.280 0.280 0.280) 0.485 1.933 ( -6.831 6.831 6.831) 11.832 1.933 ( -6.831 6.831 6.831) 11.832 2.129 ( 1.666 -1.666 -1.666) 2.886 2.129 ( 1.666 -1.666 -1.666) 2.886 2.481 ( -2.310 2.310 2.310) 4.000 2.481 ( -2.310 2.310 2.310) 4.000 2.613 ( 1.004 -1.004 -1.004) 1.740 2.877 ( 4.091 -4.091 -4.091) 7.086 2.877 ( 4.091 -4.091 -4.091) 7.086 3.236 ( -19.114 19.114 19.114) 33.106 3.353 ( -2.095 2.095 2.095) 3.629 3.353 ( -2.095 2.095 2.095) 3.629 3.560 ( -5.763 5.763 5.763) 9.982 3.896 ( 5.662 -5.662 -5.662) 9.807 4.291 ( 10.601 -10.601 -10.601) 18.362 4.948 ( 1.588 -1.588 -1.588) 2.750 4.948 ( 1.588 -1.588 -1.588) 2.750 5.325 ( 0.672 -0.672 -0.672) 1.163 5.325 ( 0.672 -0.672 -0.672) 1.163 5.350 ( 3.254 -3.254 -3.254) 5.636 6.013 ( -0.904 0.904 0.904) 1.566 6.013 ( -0.904 0.904 0.904) 1.566 6.436 ( 2.135 -2.135 -2.135) 3.698 7.128 ( 0.466 -0.466 -0.466) 0.807 7.128 ( 0.466 -0.466 -0.466) 0.807 7.267 ( -0.068 0.068 0.068) 0.117 7.736 ( -0.430 0.430 0.430) 0.744 7.804 ( -2.222 2.222 2.222) 3.848 7.804 ( -2.222 2.222 2.222) 3.848 9.637 ( 0.739 -0.739 -0.739) 1.279 9.637 ( 0.739 -0.739 -0.739) 1.279 10.140 ( 1.374 -1.374 -1.374) 2.380 10.140 ( 1.374 -1.374 -1.374) 2.380 11.278 ( 0.844 -0.844 -0.844) 1.462 11.278 ( 0.844 -0.844 -0.844) 1.462 11.282 ( -0.223 0.223 0.223) 0.386 11.583 ( 0.002 -0.002 -0.002) 0.003 11.973 ( -0.693 0.693 0.693) 1.201 11.973 ( -0.693 0.693 0.693) 1.201 12.763 ( -0.114 0.114 0.114) 0.198 12.763 ( -0.114 0.114 0.114) 0.198 12.856 ( -0.935 0.935 0.935) 1.620 13.072 ( -0.024 0.024 0.024) 0.042 13.101 ( -0.901 0.901 0.901) 1.560 13.101 ( -0.901 0.901 0.901) 1.560 14.122 ( 1.120 -1.120 -1.120) 1.940 18.799 ( -0.048 0.048 0.048) 0.084 18.799 ( -0.048 0.048 0.048) 0.084 19.441 ( -1.841 1.841 1.841) 3.189 20.352 ( 0.213 -0.213 -0.213) 0.368 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.000 -0.000 19.975) 19.975 0.436 ( 0.000 -0.000 19.975) 19.975 1.230 ( 0.000 -0.000 54.988) 54.988 1.771 ( 0.000 -0.000 0.585) 0.585 1.842 ( 0.000 -0.000 6.585) 6.585 1.842 ( 0.000 -0.000 6.585) 6.585 2.445 ( 0.000 -0.000 2.325) 2.325 2.445 ( 0.000 -0.000 2.325) 2.325 2.549 ( 0.000 -0.000 9.826) 9.826 2.859 ( 0.000 -0.000 1.306) 1.306 2.875 ( 0.000 -0.000 3.134) 3.134 2.875 ( 0.000 -0.000 3.134) 3.134 3.512 ( -0.000 0.000 -1.570) 1.570 3.512 ( -0.000 0.000 -1.570) 1.570 3.558 ( -0.000 0.000 -4.902) 4.902 5.206 ( -0.000 0.000 -6.659) 6.659 5.292 ( -0.000 0.000 -0.150) 0.150 5.476 ( -0.000 0.000 -4.035) 4.035 5.476 ( -0.000 0.000 -4.035) 4.035 5.654 ( -0.000 0.000 -5.381) 5.381 5.654 ( -0.000 0.000 -5.381) 5.381 5.760 ( -0.000 0.000 -0.138) 0.138 5.954 ( -0.000 0.000 -0.828) 0.828 6.970 ( -0.000 0.000 -15.509) 15.509 7.246 ( -0.000 0.000 -0.063) 0.063 7.246 ( -0.000 0.000 -0.063) 0.063 7.286 ( 0.000 -0.000 3.229) 3.229 7.336 ( 0.000 -0.000 5.779) 5.779 7.336 ( 0.000 -0.000 5.779) 5.779 7.491 ( 0.000 -0.000 7.357) 7.357 9.714 ( -0.000 0.000 -2.579) 2.579 9.777 ( 0.000 -0.000 2.991) 2.991 10.522 ( -0.000 0.000 -2.347) 2.347 10.522 ( -0.000 0.000 -2.347) 2.347 11.120 ( -0.000 0.000 -8.901) 8.901 11.513 ( -0.000 0.000 -5.028) 5.028 11.513 ( -0.000 0.000 -5.028) 5.028 11.610 ( 0.000 -0.000 2.360) 2.360 11.820 ( 0.000 -0.000 3.862) 3.862 11.820 ( 0.000 -0.000 3.862) 3.862 12.438 ( -0.000 0.000 -12.103) 12.103 12.710 ( -0.000 0.000 -3.965) 3.965 12.774 ( 0.000 -0.000 1.487) 1.487 12.774 ( 0.000 -0.000 1.487) 1.487 12.848 ( 0.000 -0.000 3.296) 3.296 13.294 ( 0.000 -0.000 20.139) 20.139 14.377 ( -0.000 0.000 -4.023) 4.023 18.790 ( 0.000 -0.000 0.108) 0.108 18.790 ( 0.000 -0.000 0.108) 0.108 19.051 ( 0.000 -0.000 7.199) 7.199 20.370 ( 0.000 -0.000 0.075) 0.075 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -14.954 14.954 14.514) 25.649 0.936 ( -20.546 20.546 14.269) 32.371 1.775 ( 0.168 -0.168 0.710) 0.749 1.848 ( -3.485 3.485 45.508) 45.774 1.957 ( -2.720 2.720 7.879) 8.768 1.967 ( -3.318 3.318 12.436) 13.292 2.457 ( 0.881 -0.881 1.386) 1.864 2.466 ( 0.938 -0.938 3.976) 4.191 2.726 ( -6.138 6.138 6.541) 10.869 2.807 ( 3.661 -3.661 0.561) 5.208 2.972 ( -3.857 3.857 7.153) 8.995 2.996 ( -4.198 4.198 6.260) 8.628 3.345 ( 5.667 -5.667 -4.905) 9.396 3.444 ( 4.419 -4.419 -1.434) 6.412 3.661 ( -7.364 7.364 -2.532) 10.718 5.111 ( 1.608 -1.608 -8.287) 8.593 5.225 ( 4.610 -4.610 -2.238) 6.893 5.416 ( 0.709 -0.709 -4.952) 5.052 5.422 ( 0.629 -0.629 -5.422) 5.495 5.460 ( 9.256 -9.256 -6.459) 14.597 5.671 ( -6.554 6.554 -5.495) 10.776 5.717 ( 0.306 -0.306 -11.371) 11.380 5.978 ( 1.072 -1.072 8.562) 8.696 6.765 ( 2.668 -2.668 -14.780) 15.254 7.221 ( 1.890 -1.890 0.032) 2.673 7.234 ( 1.097 -1.097 -0.062) 1.552 7.298 ( 1.711 -1.711 3.857) 4.553 7.444 ( -3.201 3.201 7.373) 8.652 7.466 ( -4.056 4.056 7.725) 9.622 7.592 ( -2.757 2.757 3.490) 5.233 9.682 ( -0.131 0.131 -3.501) 3.506 9.786 ( 2.457 -2.457 3.680) 5.061 10.401 ( 5.588 -5.588 -4.098) 8.901 10.445 ( 3.891 -3.891 -3.290) 6.411 11.110 ( -6.543 6.543 -9.871) 13.530 11.432 ( 1.984 -1.984 -4.694) 5.469 11.441 ( 1.423 -1.423 -4.931) 5.326 11.622 ( 1.471 -1.471 3.108) 3.740 11.863 ( -0.357 0.357 3.740) 3.774 11.878 ( -1.191 1.191 3.837) 4.191 12.432 ( -8.754 8.754 -12.372) 17.503 12.690 ( -2.347 2.347 -3.743) 5.003 12.792 ( 0.050 -0.050 1.862) 1.864 12.821 ( -2.921 2.921 0.222) 4.137 12.909 ( -2.068 2.068 2.909) 4.125 13.416 ( 8.130 -8.130 22.447) 25.220 14.308 ( 1.812 -1.812 -4.549) 5.222 18.792 ( -0.059 0.059 0.146) 0.168 18.793 ( -0.104 0.104 0.215) 0.261 19.166 ( -2.084 2.084 9.003) 9.473 20.369 ( 0.041 -0.041 -0.151) 0.162 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( -15.702 15.702 9.868) 24.299 1.516 ( -17.602 17.602 13.032) 28.099 1.783 ( -0.206 0.206 0.596) 0.663 2.095 ( -2.761 2.761 6.430) 7.522 2.104 ( -2.696 2.696 6.768) 7.768 2.403 ( -1.799 1.799 15.022) 15.236 2.441 ( 1.011 -1.011 0.177) 1.440 2.576 ( -3.989 3.989 30.199) 30.722 2.726 ( 3.885 -3.885 0.348) 5.505 2.920 ( -7.513 7.513 -1.533) 10.735 3.049 ( -0.389 0.389 -5.483) 5.510 3.145 ( -1.249 1.249 4.565) 4.894 3.321 ( 4.728 -4.728 1.824) 6.931 3.343 ( -3.817 3.817 14.476) 15.449 3.785 ( -6.717 6.717 -3.940) 10.284 4.893 ( 9.222 -9.222 -14.178) 19.264 5.079 ( 4.547 -4.547 -4.630) 7.923 5.178 ( 8.815 -8.815 -1.803) 12.595 5.349 ( 0.535 -0.535 -4.412) 4.477 5.358 ( 0.662 -0.662 -5.037) 5.124 5.537 ( 3.222 -3.222 -12.132) 12.959 5.783 ( -7.760 7.760 -3.913) 11.651 6.048 ( 1.268 -1.268 7.116) 7.339 6.555 ( 2.657 -2.657 -12.151) 12.718 7.181 ( 1.984 -1.984 0.887) 2.942 7.200 ( 1.869 -1.869 0.089) 2.645 7.303 ( 1.686 -1.686 3.890) 4.563 7.614 ( -4.538 4.538 6.440) 9.092 7.648 ( -4.491 4.491 7.168) 9.578 7.672 ( -2.541 2.541 0.917) 3.709 9.645 ( -0.180 0.180 -3.652) 3.661 9.753 ( 3.748 -3.748 3.003) 6.092 10.244 ( 3.905 -3.905 -4.495) 7.121 10.304 ( 5.038 -5.038 -3.362) 7.878 11.148 ( -5.959 5.959 -8.785) 12.173 11.344 ( 2.023 -2.023 -2.751) 3.969 11.353 ( 1.861 -1.861 -3.959) 4.754 11.619 ( 1.691 -1.691 2.845) 3.716 11.917 ( -1.001 1.001 3.169) 3.471 11.943 ( -0.976 0.976 3.140) 3.430 12.498 ( -9.244 9.244 -12.448) 18.052 12.718 ( -2.577 2.577 -1.824) 4.076 12.808 ( 0.246 -0.246 1.411) 1.454 12.902 ( -5.069 5.069 -1.509) 7.326 12.986 ( -2.338 2.338 1.758) 3.745 13.457 ( 9.952 -9.952 21.356) 25.577 14.213 ( 2.419 -2.419 -3.510) 4.901 18.796 ( -0.091 0.091 0.152) 0.199 18.799 ( -0.071 0.071 0.394) 0.407 19.320 ( -2.772 2.772 8.295) 9.175 20.363 ( 0.189 -0.189 -0.578) 0.637 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( -11.254 11.254 4.882) 16.648 1.802 ( -1.769 1.769 1.384) 2.859 1.943 ( -7.878 7.878 11.314) 15.879 2.145 ( 1.967 -1.967 0.228) 2.790 2.189 ( 0.817 -0.817 3.622) 3.802 2.439 ( -1.400 1.400 -0.288) 2.000 2.495 ( -1.431 1.431 5.178) 5.559 2.661 ( 2.980 -2.980 2.096) 4.707 2.831 ( 0.883 -0.883 -5.851) 5.983 3.047 ( 8.327 -8.327 -0.668) 11.795 3.058 ( -9.222 9.222 5.374) 14.106 3.281 ( -10.874 10.874 22.192) 27.000 3.358 ( -0.962 0.962 4.063) 4.284 3.607 ( -2.869 2.869 13.458) 14.056 3.844 ( -3.353 3.353 -7.374) 8.768 4.438 ( 15.238 -15.238 -13.562) 25.462 4.954 ( 2.016 -2.016 -3.819) 4.766 5.043 ( 4.699 -4.699 1.998) 6.940 5.283 ( 0.299 -0.299 -7.286) 7.298 5.305 ( -0.315 0.315 -2.820) 2.855 5.364 ( 1.878 -1.878 -6.084) 6.639 5.905 ( -6.249 6.249 -2.400) 9.158 6.062 ( 1.914 -1.914 1.766) 3.232 6.403 ( 0.735 -0.735 -7.977) 8.044 7.160 ( 1.811 -1.811 0.232) 2.571 7.162 ( 1.532 -1.532 2.787) 3.530 7.308 ( 1.735 -1.735 3.772) 4.500 7.698 ( -1.977 1.977 -1.895) 3.377 7.786 ( -2.998 2.998 5.379) 6.849 7.789 ( -2.459 2.459 3.392) 4.858 9.617 ( -0.469 0.469 -2.377) 2.468 9.696 ( 3.596 -3.596 1.843) 5.409 10.147 ( 1.494 -1.494 -2.109) 2.985 10.177 ( 3.241 -3.241 -2.229) 5.096 11.175 ( -4.977 4.977 -8.183) 10.794 11.282 ( 1.091 -1.091 -2.896) 3.281 11.294 ( 1.114 -1.114 0.059) 1.576 11.613 ( 1.408 -1.408 2.348) 3.079 11.970 ( -0.816 0.816 2.504) 2.757 11.980 ( -0.124 0.124 1.196) 1.209 12.552 ( -8.215 8.215 -13.170) 17.562 12.751 ( -1.214 1.214 -0.002) 1.716 12.810 ( 0.533 -0.533 0.645) 0.992 13.003 ( -5.393 5.393 -1.621) 7.797 13.042 ( -1.630 1.630 0.353) 2.332 13.447 ( 10.609 -10.609 17.963) 23.404 14.139 ( 1.652 -1.652 -1.444) 2.746 18.799 ( -0.062 0.062 0.105) 0.137 18.804 ( 0.075 -0.075 0.501) 0.512 19.445 ( -1.316 1.316 5.500) 5.807 20.351 ( 0.135 -0.135 -0.752) 0.776 ======================= Grid point 14 (10/35) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -0.430 0.430 -0.936) 1.116 1.933 ( 7.453 -7.453 -9.583) 14.246 1.995 ( -5.784 5.784 3.400) 8.859 2.143 ( 4.931 -4.931 0.854) 7.025 2.180 ( -0.657 0.657 5.966) 6.038 2.486 ( -2.391 2.391 -1.123) 3.563 2.516 ( 2.615 -2.615 1.376) 3.946 2.645 ( 2.045 -2.045 3.847) 4.813 2.877 ( 5.025 -5.025 0.676) 7.138 2.887 ( -4.848 4.848 7.984) 10.523 3.173 ( -4.075 4.075 -10.479) 11.959 3.359 ( 1.973 -1.973 -2.484) 3.736 3.581 ( 15.737 -15.737 -6.144) 23.088 3.693 ( 2.799 -2.799 5.090) 6.448 3.787 ( -6.417 6.417 5.348) 10.533 4.201 ( -4.164 4.164 5.781) 8.252 4.924 ( -1.398 1.398 -0.419) 2.021 5.002 ( 1.937 -1.937 4.141) 4.965 5.226 ( -3.288 3.288 -6.480) 7.976 5.304 ( -1.360 1.360 -0.861) 2.107 5.335 ( -1.301 1.301 0.860) 2.032 5.995 ( -3.363 3.363 -0.816) 4.825 6.008 ( 2.120 -2.120 -3.350) 4.496 6.361 ( -2.939 2.939 -3.688) 5.557 7.131 ( 0.902 -0.902 0.182) 1.288 7.173 ( 1.158 -1.158 4.453) 4.744 7.309 ( 1.845 -1.845 3.512) 4.375 7.706 ( -1.326 1.326 -2.838) 3.401 7.812 ( 1.179 -1.179 -1.997) 2.602 7.853 ( 1.188 -1.188 2.454) 2.973 9.623 ( -1.340 1.340 -0.003) 1.896 9.654 ( 1.578 -1.578 1.457) 2.665 10.125 ( 0.094 -0.094 -0.491) 0.508 10.138 ( -0.947 0.947 1.789) 2.235 11.186 ( -4.108 4.108 -7.951) 9.848 11.248 ( -0.560 0.560 -2.000) 2.152 11.296 ( 0.081 -0.081 2.620) 2.622 11.609 ( 1.118 -1.118 2.061) 2.598 11.973 ( 0.762 -0.762 -1.172) 1.592 12.001 ( 0.316 -0.316 1.825) 1.878 12.560 ( -6.417 6.417 -14.845) 17.399 12.770 ( -0.157 0.157 0.799) 0.829 12.803 ( 0.424 -0.424 0.245) 0.648 13.060 ( -0.233 0.233 -1.167) 1.213 13.088 ( -3.085 3.085 -0.353) 4.377 13.393 ( 10.195 -10.195 14.330) 20.328 14.117 ( -0.152 0.152 0.531) 0.573 18.800 ( 0.027 -0.027 0.024) 0.045 18.806 ( 0.252 -0.252 0.457) 0.579 19.481 ( 1.824 -1.824 1.707) 3.094 20.346 ( -0.310 0.310 -0.365) 0.570 ======================= Grid point 15 (11/35) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.571 ( 10.659 -10.659 -18.621) 23.958 1.776 ( 0.577 -0.577 -1.381) 1.604 1.920 ( 11.844 -11.844 0.191) 16.750 2.131 ( -0.441 0.441 0.387) 0.734 2.179 ( 3.728 -3.728 0.363) 5.285 2.455 ( 3.423 -3.423 -1.036) 4.950 2.484 ( 3.639 -3.639 4.827) 7.055 2.662 ( -1.350 1.350 2.728) 3.330 2.880 ( 20.378 -20.378 -9.505) 30.346 2.906 ( -4.425 4.425 2.331) 6.678 3.111 ( -1.605 1.605 9.517) 9.784 3.171 ( 4.286 -4.286 -11.145) 12.687 3.240 ( 3.260 -3.260 -6.547) 8.007 3.551 ( 10.648 -10.648 1.137) 15.102 3.849 ( -1.352 1.352 -7.048) 7.303 4.595 ( -14.613 14.613 13.543) 24.708 4.991 ( -3.507 3.507 1.764) 5.264 5.067 ( -2.354 2.354 7.775) 8.458 5.270 ( -5.036 5.036 -3.842) 8.093 5.343 ( -2.186 2.186 0.619) 3.152 5.439 ( -5.450 5.450 4.024) 8.695 5.902 ( 2.057 -2.057 -7.064) 7.639 6.027 ( 0.316 -0.316 0.442) 0.629 6.450 ( -6.851 6.851 -0.327) 9.694 7.128 ( -0.580 0.580 0.035) 0.821 7.203 ( 0.780 -0.780 4.667) 4.795 7.304 ( 1.883 -1.883 3.038) 4.040 7.693 ( -0.132 0.132 -2.825) 2.831 7.705 ( 4.274 -4.274 -5.418) 8.117 7.786 ( 5.658 -5.658 -0.295) 8.007 9.659 ( -0.448 0.448 1.294) 1.441 9.668 ( -1.788 1.788 1.346) 2.864 10.159 ( -2.896 2.896 0.779) 4.169 10.225 ( -3.028 3.028 5.772) 7.187 11.181 ( -3.323 3.323 -7.676) 9.001 11.266 ( -2.675 2.675 -1.062) 3.930 11.343 ( -0.969 0.969 3.968) 4.198 11.608 ( 0.962 -0.962 1.867) 2.310 11.928 ( 1.314 -1.314 -2.449) 3.075 11.993 ( 2.023 -2.023 1.487) 3.224 12.514 ( -5.164 5.164 -15.889) 17.487 12.773 ( 0.625 -0.625 0.584) 1.059 12.798 ( 0.303 -0.303 0.085) 0.437 13.024 ( 1.799 -1.799 -2.106) 3.303 13.120 ( 0.549 -0.549 0.798) 1.113 13.324 ( 8.636 -8.636 10.985) 16.426 14.156 ( -2.280 2.280 1.589) 3.594 18.798 ( 0.116 -0.116 -0.039) 0.169 18.803 ( 0.352 -0.352 0.304) 0.583 19.407 ( 4.924 -4.924 -1.130) 7.054 20.355 ( -0.567 0.567 0.020) 0.802 ======================= Grid point 16 (12/35) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 13.090 -13.090 -19.872) 27.159 1.550 ( 18.343 -18.343 -1.435) 25.981 1.779 ( 0.784 -0.784 -0.115) 1.115 2.054 ( 6.906 -6.906 -1.855) 9.940 2.060 ( 5.704 -5.704 -1.287) 8.169 2.165 ( 26.237 -26.237 -6.198) 37.619 2.407 ( 0.150 -0.150 -0.269) 0.342 2.547 ( 6.173 -6.173 9.107) 12.615 2.739 ( -2.209 2.209 3.038) 4.357 2.885 ( 5.253 -5.253 -14.376) 16.181 2.976 ( 0.714 -0.714 -3.454) 3.599 3.182 ( -5.085 5.085 -1.335) 7.315 3.214 ( 8.844 -8.844 3.020) 12.866 3.400 ( 0.984 -0.984 7.764) 7.887 3.765 ( 1.044 -1.044 -7.656) 7.797 4.979 ( -11.792 11.792 2.129) 16.812 5.094 ( -3.936 3.936 1.390) 5.737 5.290 ( -6.405 6.405 13.898) 16.590 5.349 ( -4.645 4.645 -0.938) 6.635 5.405 ( -2.557 2.557 0.982) 3.746 5.612 ( -6.632 6.632 -0.925) 9.425 5.788 ( 0.235 -0.235 -6.071) 6.080 5.989 ( 3.722 -3.722 0.803) 5.324 6.635 ( -9.224 9.224 1.193) 13.099 7.156 ( -1.818 1.818 -0.013) 2.571 7.235 ( 0.347 -0.347 3.139) 3.178 7.293 ( 1.704 -1.704 2.114) 3.206 7.535 ( 5.525 -5.525 -4.838) 9.190 7.612 ( 7.130 -7.130 -1.399) 10.180 7.657 ( 2.604 -2.604 -1.978) 4.180 9.690 ( -1.127 1.127 0.734) 1.755 9.717 ( -1.223 1.223 1.067) 2.032 10.258 ( -5.079 5.079 0.839) 7.232 10.376 ( -3.674 3.674 6.762) 8.528 11.169 ( -2.672 2.672 -5.990) 7.082 11.339 ( -4.446 4.446 -0.169) 6.289 11.417 ( -2.022 2.022 3.185) 4.280 11.606 ( 0.860 -0.860 1.310) 1.788 11.871 ( 1.548 -1.548 -2.021) 2.979 11.947 ( 3.463 -3.463 1.215) 5.046 12.461 ( -5.159 5.159 -13.027) 14.931 12.757 ( 1.107 -1.107 0.070) 1.567 12.789 ( 0.521 -0.521 0.015) 0.738 12.946 ( 3.158 -3.158 -1.565) 4.732 13.079 ( 4.011 -4.011 0.927) 5.747 13.254 ( 7.007 -7.007 7.122) 12.203 14.241 ( -3.693 3.693 1.419) 5.413 18.795 ( 0.146 -0.146 -0.044) 0.212 18.798 ( 0.322 -0.322 0.128) 0.473 19.261 ( 6.439 -6.439 -1.659) 9.256 20.366 ( -0.337 0.337 0.039) 0.478 ======================= Grid point 17 (13/35) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.637 ( 15.055 -15.055 0.000) 21.291 1.082 ( 22.906 -22.906 0.000) 32.394 1.461 ( 31.945 -31.945 0.000) 45.178 1.769 ( 0.228 -0.228 0.000) 0.322 1.913 ( 6.046 -6.046 0.000) 8.550 1.915 ( 5.974 -5.974 0.000) 8.449 2.411 ( -0.252 0.252 0.000) 0.356 2.499 ( 4.117 -4.117 0.000) 5.822 2.662 ( 6.895 -6.895 0.000) 9.751 2.804 ( -1.701 1.701 0.000) 2.405 2.898 ( 2.363 -2.363 0.000) 3.341 3.003 ( 8.456 -8.456 0.000) 11.959 3.338 ( -7.573 7.573 0.000) 10.710 3.491 ( -1.757 1.757 0.000) 2.485 3.674 ( 2.155 -2.155 0.000) 3.048 5.185 ( -3.657 3.657 0.000) 5.172 5.188 ( -6.649 6.649 0.000) 9.403 5.433 ( -3.788 3.788 0.000) 5.357 5.466 ( -2.285 2.285 0.000) 3.232 5.563 ( -6.361 6.361 0.000) 8.995 5.628 ( -2.080 2.080 0.000) 2.942 5.851 ( -5.612 5.612 0.000) 7.936 5.890 ( 5.539 -5.539 0.000) 7.834 6.858 ( -10.012 10.012 0.000) 14.159 7.200 ( -2.018 2.018 0.000) 2.853 7.250 ( 0.034 -0.034 0.000) 0.048 7.274 ( 1.181 -1.181 0.000) 1.670 7.387 ( 4.961 -4.961 0.000) 7.016 7.438 ( 7.100 -7.100 0.000) 10.040 7.570 ( 4.515 -4.515 0.000) 6.385 9.719 ( -1.027 1.027 0.000) 1.452 9.740 ( -0.397 0.397 0.000) 0.561 10.386 ( -5.808 5.808 0.000) 8.213 10.492 ( -2.665 2.665 0.000) 3.769 11.182 ( -1.875 1.875 0.000) 2.651 11.444 ( -4.889 4.889 0.000) 6.914 11.490 ( -2.780 2.780 0.000) 3.931 11.597 ( 0.642 -0.642 0.000) 0.907 11.822 ( 1.724 -1.724 0.000) 2.438 11.873 ( 3.773 -3.773 0.000) 5.336 12.495 ( -5.631 5.631 0.000) 7.964 12.733 ( 0.887 -0.887 0.000) 1.254 12.776 ( 0.671 -0.671 0.000) 0.949 12.865 ( 3.205 -3.205 0.000) 4.532 12.972 ( 5.941 -5.941 0.000) 8.401 13.159 ( 5.835 -5.835 0.000) 8.252 14.334 ( -3.660 3.660 0.000) 5.176 18.792 ( 0.116 -0.116 0.000) 0.164 18.793 ( 0.197 -0.197 0.000) 0.279 19.112 ( 5.854 -5.854 0.000) 8.279 20.370 ( -0.034 0.034 0.000) 0.048 ======================= Grid point 20 (14/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 -0.000 19.756) 19.756 0.872 ( 0.000 -0.000 19.756) 19.756 1.788 ( 0.000 -0.000 0.857) 0.857 2.022 ( 0.000 -0.000 9.155) 9.155 2.022 ( 0.000 -0.000 9.155) 9.155 2.379 ( 0.000 -0.000 49.286) 49.286 2.473 ( -0.000 0.000 -0.543) 0.543 2.473 ( -0.000 0.000 -0.543) 0.543 2.809 ( 0.000 -0.000 12.071) 12.071 2.896 ( 0.000 -0.000 1.988) 1.988 2.989 ( 0.000 -0.000 6.823) 6.823 2.989 ( 0.000 -0.000 6.823) 6.823 3.417 ( -0.000 0.000 -6.653) 6.653 3.481 ( -0.000 0.000 -0.526) 0.526 3.481 ( -0.000 0.000 -0.526) 0.526 5.050 ( -0.000 0.000 -6.970) 6.970 5.288 ( -0.000 0.000 -0.229) 0.229 5.359 ( -0.000 0.000 -6.403) 6.403 5.359 ( -0.000 0.000 -6.403) 6.403 5.492 ( -0.000 0.000 -8.944) 8.944 5.492 ( -0.000 0.000 -8.944) 8.944 5.564 ( -0.000 0.000 -14.358) 14.358 6.084 ( 0.000 -0.000 8.495) 8.495 6.620 ( -0.000 0.000 -15.233) 15.233 7.246 ( 0.000 -0.000 0.048) 0.048 7.246 ( 0.000 -0.000 0.048) 0.048 7.382 ( 0.000 -0.000 5.265) 5.265 7.500 ( 0.000 -0.000 8.692) 8.692 7.500 ( 0.000 -0.000 8.692) 8.692 7.591 ( 0.000 -0.000 1.678) 1.678 9.637 ( -0.000 0.000 -4.264) 4.264 9.865 ( 0.000 -0.000 4.743) 4.743 10.446 ( -0.000 0.000 -4.461) 4.461 10.446 ( -0.000 0.000 -4.461) 4.461 10.872 ( -0.000 0.000 -12.708) 12.708 11.402 ( -0.000 0.000 -4.670) 4.670 11.402 ( -0.000 0.000 -4.670) 4.670 11.687 ( 0.000 -0.000 4.700) 4.700 11.904 ( 0.000 -0.000 3.572) 3.572 11.904 ( 0.000 -0.000 3.572) 3.572 12.230 ( -0.000 0.000 -7.197) 7.197 12.586 ( -0.000 0.000 -7.167) 7.167 12.813 ( 0.000 -0.000 1.924) 1.924 12.813 ( 0.000 -0.000 1.924) 1.924 12.924 ( 0.000 -0.000 3.371) 3.371 13.728 ( 0.000 -0.000 18.497) 18.497 14.277 ( -0.000 0.000 -4.488) 4.488 18.793 ( 0.000 -0.000 0.170) 0.170 18.793 ( 0.000 -0.000 0.170) 0.170 19.258 ( 0.000 -0.000 10.947) 10.947 20.367 ( -0.000 0.000 -0.419) 0.419 ======================= Grid point 21 (15/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( -8.796 8.796 16.457) 20.629 1.276 ( -15.471 15.471 16.320) 27.296 1.792 ( 0.324 -0.324 0.771) 0.897 2.138 ( -1.318 1.318 8.429) 8.633 2.139 ( -1.555 1.555 7.983) 8.280 2.448 ( 0.596 -0.596 -2.550) 2.686 2.479 ( -1.488 1.488 -0.881) 2.282 2.846 ( 4.810 -4.810 2.778) 7.347 2.850 ( 3.337 -3.337 6.694) 8.190 2.931 ( -3.350 3.350 41.310) 41.581 3.044 ( 2.776 -2.776 -2.178) 4.490 3.124 ( -3.778 3.778 3.818) 6.567 3.401 ( -4.178 4.178 10.767) 12.282 3.449 ( 3.503 -3.503 3.345) 5.977 3.580 ( -6.374 6.374 -3.437) 9.647 4.928 ( 4.815 -4.815 -7.901) 10.431 5.147 ( 6.689 -6.689 -5.192) 10.791 5.263 ( 3.109 -3.109 -8.765) 9.806 5.298 ( -0.068 0.068 -5.331) 5.332 5.319 ( 2.611 -2.611 -7.463) 8.327 5.424 ( -0.059 0.059 -13.092) 13.092 5.544 ( -9.094 9.094 -5.351) 13.930 6.136 ( 1.000 -1.000 1.290) 1.915 6.471 ( 1.488 -1.488 -7.658) 7.942 7.232 ( 1.221 -1.221 0.963) 1.978 7.234 ( 1.091 -1.091 0.118) 1.548 7.407 ( 2.427 -2.427 5.719) 6.670 7.605 ( -1.441 1.441 1.198) 2.364 7.634 ( -2.762 2.762 5.798) 6.991 7.641 ( -3.343 3.343 7.726) 9.057 9.593 ( -0.426 0.426 -4.279) 4.321 9.882 ( 3.264 -3.264 4.850) 6.695 10.299 ( 5.780 -5.780 -5.102) 9.636 10.355 ( 3.308 -3.308 -4.626) 6.579 10.859 ( -8.552 8.552 -11.922) 16.983 11.341 ( 1.155 -1.155 -3.836) 4.169 11.346 ( 0.837 -0.837 -3.007) 3.231 11.709 ( 2.603 -2.603 4.641) 5.923 11.942 ( -0.224 0.224 3.224) 3.239 11.956 ( -1.016 1.016 3.165) 3.476 12.222 ( -5.227 5.227 -7.243) 10.349 12.568 ( -5.466 5.466 -6.738) 10.254 12.831 ( 0.242 -0.242 1.651) 1.686 12.843 ( -0.973 0.973 1.317) 1.905 12.970 ( -1.126 1.126 2.160) 2.683 13.849 ( 5.946 -5.946 16.677) 18.677 14.218 ( 1.326 -1.326 -3.122) 3.642 18.796 ( -0.052 0.052 0.168) 0.183 18.799 ( -0.248 0.248 0.251) 0.432 19.387 ( -0.761 0.761 10.472) 10.527 20.358 ( 0.139 -0.139 -0.906) 0.927 ======================= Grid point 22 (16/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -10.129 10.129 11.254) 18.216 1.794 ( -0.042 0.042 0.460) 0.464 1.800 ( -15.953 15.953 12.986) 26.031 2.223 ( 2.118 -2.118 5.034) 5.858 2.240 ( -0.728 0.728 4.848) 4.956 2.404 ( 0.090 -0.090 -3.401) 3.403 2.495 ( -1.880 1.880 -2.241) 3.477 2.782 ( 4.249 -4.249 4.551) 7.538 2.815 ( 1.110 -1.110 -2.876) 3.277 2.963 ( 0.912 -0.912 1.560) 2.024 3.150 ( 2.302 -2.302 -2.739) 4.255 3.435 ( -4.767 4.767 30.410) 31.149 3.440 ( 2.925 -2.925 7.250) 8.347 3.623 ( -4.312 4.312 -0.271) 6.103 3.713 ( -6.008 6.008 10.794) 13.737 4.632 ( 13.022 -13.022 -8.972) 20.485 4.964 ( 3.813 -3.813 -5.455) 7.670 5.111 ( 2.059 -2.059 -5.337) 6.080 5.193 ( 1.009 -1.009 -11.233) 11.323 5.255 ( -0.758 0.758 -3.800) 3.948 5.319 ( 0.027 -0.027 -4.585) 4.585 5.703 ( -9.100 9.100 -3.173) 13.254 6.073 ( 0.271 -0.271 -7.992) 8.001 6.383 ( 3.584 -3.584 0.283) 5.077 7.204 ( 1.789 -1.789 0.246) 2.543 7.231 ( 1.050 -1.050 3.621) 3.914 7.413 ( 2.707 -2.707 5.644) 6.820 7.619 ( -2.078 2.078 -3.923) 4.902 7.775 ( -2.379 2.379 3.989) 5.218 7.783 ( -3.274 3.274 6.725) 8.165 9.568 ( -1.104 1.104 -3.058) 3.434 9.827 ( 5.573 -5.573 3.202) 8.507 10.160 ( 2.309 -2.309 -2.952) 4.402 10.226 ( 3.836 -3.836 -3.396) 6.400 10.920 ( -7.920 7.920 -10.709) 15.496 11.274 ( 1.392 -1.392 -2.966) 3.559 11.314 ( 0.380 -0.380 -0.073) 0.543 11.690 ( 2.774 -2.774 3.292) 5.122 11.983 ( -0.583 0.583 2.442) 2.577 11.995 ( 0.093 -0.093 1.401) 1.407 12.267 ( -6.280 6.280 -8.331) 12.178 12.660 ( -6.802 6.802 -2.955) 10.063 12.837 ( 0.707 -0.707 1.210) 1.570 12.888 ( -2.767 2.767 0.034) 3.914 13.012 ( -1.333 1.333 0.346) 1.917 13.848 ( 9.207 -9.207 13.929) 19.067 14.160 ( 1.583 -1.583 -1.230) 2.555 18.799 ( -0.062 0.062 0.129) 0.156 18.808 ( -0.231 0.231 0.405) 0.520 19.503 ( -0.244 0.244 7.774) 7.782 20.343 ( 0.136 -0.136 -1.193) 1.208 ======================= Grid point 23 (17/35) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.779 0.779 0.633) 1.271 1.883 ( -7.524 7.524 5.209) 11.847 2.064 ( 10.082 -10.082 -2.790) 14.528 2.186 ( -5.114 5.114 6.178) 9.512 2.258 ( 3.159 -3.159 2.434) 5.087 2.391 ( -3.005 3.005 -3.461) 5.481 2.560 ( -3.661 3.661 2.303) 5.667 2.765 ( 3.159 -3.159 6.379) 7.788 2.838 ( -5.179 5.179 2.295) 7.675 2.999 ( -2.101 2.101 -0.962) 3.123 3.015 ( 6.164 -6.164 -2.266) 9.006 3.414 ( 4.546 -4.546 1.068) 6.517 3.555 ( -2.482 2.482 -10.890) 11.442 3.833 ( 2.367 -2.367 9.165) 9.757 3.913 ( 1.258 -1.258 14.496) 14.604 4.295 ( 7.517 -7.517 3.862) 11.311 4.885 ( -0.557 0.557 -2.293) 2.424 5.036 ( 0.312 -0.312 -5.858) 5.874 5.081 ( -1.804 1.804 -6.729) 7.197 5.252 ( -1.795 1.795 -1.827) 3.128 5.313 ( -1.389 1.389 0.334) 1.993 5.860 ( -7.407 7.407 -1.573) 10.592 5.987 ( -0.202 0.202 -7.318) 7.323 6.310 ( 2.442 -2.442 -0.472) 3.485 7.166 ( 1.835 -1.835 0.267) 2.609 7.258 ( 1.348 -1.348 5.371) 5.699 7.411 ( 2.825 -2.825 4.983) 6.387 7.622 ( -2.582 2.582 -4.632) 5.898 7.814 ( 0.512 -0.512 -0.863) 1.126 7.895 ( -0.933 0.933 4.063) 4.272 9.580 ( -2.005 2.005 -0.926) 2.983 9.734 ( 4.403 -4.403 1.165) 6.335 10.135 ( 1.804 -1.804 -1.503) 2.961 10.135 ( -0.778 0.778 1.046) 1.518 10.968 ( -6.392 6.392 -9.160) 12.869 11.223 ( 0.580 -0.580 -2.110) 2.264 11.326 ( -0.206 0.206 2.361) 2.379 11.668 ( 1.952 -1.952 2.282) 3.582 11.983 ( 1.136 -1.136 -0.693) 1.750 12.016 ( -0.489 0.489 1.183) 1.370 12.301 ( -5.094 5.094 -8.650) 11.257 12.756 ( -2.660 2.660 0.464) 3.790 12.828 ( 1.010 -1.010 0.890) 1.683 12.976 ( -5.516 5.516 -0.814) 7.844 13.033 ( -0.911 0.911 -0.979) 1.618 13.761 ( 10.540 -10.540 10.234) 18.081 14.127 ( 0.769 -0.769 0.072) 1.090 18.801 ( -0.009 0.009 0.061) 0.063 18.815 ( 0.046 -0.046 0.446) 0.451 19.552 ( 1.748 -1.748 3.849) 4.575 20.332 ( -0.288 0.288 -0.811) 0.907 ======================= Grid point 24 (18/35) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 14.740 -14.740 -7.367) 22.109 1.772 ( 0.157 -0.157 -0.460) 0.511 2.060 ( -3.777 3.777 1.898) 5.669 2.159 ( 6.532 -6.532 0.424) 9.248 2.254 ( 1.875 -1.875 1.217) 2.917 2.453 ( -3.629 3.629 -1.210) 5.273 2.648 ( 2.323 -2.323 9.546) 10.096 2.726 ( 5.470 -5.470 2.211) 8.046 2.916 ( 1.256 -1.256 2.456) 3.031 2.925 ( -0.844 0.844 -11.133) 11.197 3.099 ( -6.440 6.440 8.485) 12.447 3.274 ( 5.900 -5.900 -3.752) 9.148 3.416 ( 12.741 -12.741 -5.264) 18.772 3.599 ( 4.527 -4.527 -6.846) 9.373 3.904 ( 7.491 -7.491 2.813) 10.961 4.497 ( -7.905 7.905 12.721) 16.935 4.924 ( -3.439 3.439 0.154) 4.867 5.014 ( -4.547 4.547 -3.553) 7.347 5.119 ( -4.981 4.981 -1.609) 7.225 5.290 ( -2.578 2.578 -0.340) 3.662 5.384 ( -3.468 3.468 2.423) 5.471 5.898 ( 2.876 -2.876 -4.550) 6.103 5.981 ( -4.377 4.377 -0.351) 6.199 6.310 ( -3.853 3.853 -1.032) 5.546 7.135 ( 1.037 -1.037 0.119) 1.472 7.277 ( 1.581 -1.581 3.693) 4.317 7.395 ( 2.831 -2.831 3.262) 5.164 7.635 ( -2.257 2.257 -2.748) 4.212 7.744 ( 3.450 -3.450 -2.958) 5.706 7.896 ( 3.443 -3.443 1.183) 5.011 9.629 ( -2.501 2.501 0.313) 3.551 9.679 ( 1.434 -1.434 0.572) 2.108 10.118 ( -1.042 1.042 -0.131) 1.479 10.207 ( -3.287 3.287 3.200) 5.644 11.005 ( -4.896 4.896 -6.277) 9.346 11.210 ( -1.107 1.107 -1.065) 1.894 11.365 ( -0.638 0.638 2.590) 2.743 11.653 ( 1.320 -1.320 1.402) 2.335 11.939 ( 1.630 -1.630 -1.262) 2.629 12.029 ( 0.105 -0.105 0.491) 0.513 12.301 ( -2.945 2.945 -6.937) 8.091 12.788 ( -0.045 0.045 0.587) 0.590 12.815 ( 0.868 -0.868 0.479) 1.318 13.029 ( 0.295 -0.295 -1.087) 1.165 13.084 ( -4.023 4.023 -0.073) 5.689 13.622 ( 9.980 -9.980 5.700) 15.221 14.131 ( -0.915 0.915 0.489) 1.383 18.800 ( 0.079 -0.079 0.005) 0.112 18.815 ( 0.339 -0.339 0.277) 0.553 19.509 ( 4.317 -4.317 0.712) 6.147 20.339 ( -0.741 0.741 -0.200) 1.067 ======================= Grid point 25 (19/35) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 15.980 -15.980 0.000) 22.599 1.759 ( 1.152 -1.152 0.000) 1.630 1.925 ( 12.287 -12.287 0.000) 17.377 2.137 ( 0.639 -0.639 0.000) 0.903 2.177 ( 5.110 -5.110 0.000) 7.226 2.442 ( 3.198 -3.198 0.000) 4.523 2.574 ( 11.817 -11.817 0.000) 16.712 2.698 ( -2.398 2.398 0.000) 3.391 2.830 ( 2.172 -2.172 0.000) 3.072 2.936 ( 19.929 -19.929 0.000) 28.183 2.957 ( -1.883 1.883 0.000) 2.663 3.135 ( 3.012 -3.012 0.000) 4.260 3.298 ( -3.462 3.462 0.000) 4.897 3.532 ( 4.185 -4.185 0.000) 5.918 3.748 ( 4.351 -4.351 0.000) 6.154 4.756 ( -9.953 9.953 0.000) 14.076 5.012 ( -4.137 4.137 0.000) 5.851 5.166 ( -9.230 9.230 0.000) 13.054 5.237 ( -5.961 5.961 0.000) 8.430 5.350 ( -2.841 2.841 0.000) 4.017 5.495 ( -4.833 4.833 0.000) 6.836 5.787 ( 3.575 -3.575 0.000) 5.056 6.032 ( -0.256 0.256 0.000) 0.362 6.444 ( -8.175 8.175 0.000) 11.562 7.129 ( -0.506 0.506 0.000) 0.716 7.269 ( 1.020 -1.020 0.000) 1.442 7.355 ( 2.497 -2.497 0.000) 3.532 7.626 ( 5.173 -5.173 0.000) 7.316 7.652 ( -0.405 0.405 0.000) 0.573 7.783 ( 6.878 -6.878 0.000) 9.727 9.675 ( -0.488 0.488 0.000) 0.691 9.685 ( -2.165 2.165 0.000) 3.062 10.169 ( -3.384 3.384 0.000) 4.785 10.321 ( -4.615 4.615 0.000) 6.527 11.060 ( -3.711 3.711 0.000) 5.248 11.251 ( -3.145 3.145 0.000) 4.447 11.401 ( -1.195 1.195 0.000) 1.690 11.636 ( 1.053 -1.053 0.000) 1.489 11.894 ( 1.666 -1.666 0.000) 2.357 12.015 ( 1.766 -1.766 0.000) 2.498 12.310 ( -2.588 2.588 0.000) 3.660 12.781 ( 0.887 -0.887 0.000) 1.254 12.802 ( 0.590 -0.590 0.000) 0.834 12.997 ( 2.049 -2.049 0.000) 2.897 13.129 ( 0.050 -0.050 0.000) 0.070 13.455 ( 8.160 -8.160 0.000) 11.540 14.176 ( -2.744 2.744 0.000) 3.880 18.798 ( 0.141 -0.141 0.000) 0.200 18.807 ( 0.440 -0.440 0.000) 0.622 19.394 ( 6.099 -6.099 0.000) 8.625 20.355 ( -0.683 0.683 0.000) 0.966 ======================= Grid point 30 (20/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.000 -0.000 18.074) 18.074 1.290 ( 0.000 -0.000 18.074) 18.074 1.806 ( 0.000 -0.000 0.719) 0.719 2.201 ( 0.000 -0.000 5.608) 5.608 2.201 ( 0.000 -0.000 5.608) 5.608 2.417 ( -0.000 0.000 -3.426) 3.426 2.417 ( -0.000 0.000 -3.426) 3.426 2.939 ( 0.000 -0.000 1.735) 1.735 2.948 ( -0.000 0.000 -1.003) 1.003 3.109 ( 0.000 -0.000 2.609) 2.609 3.109 ( 0.000 -0.000 2.609) 2.609 3.321 ( 0.000 -0.000 24.877) 24.877 3.421 ( 0.000 -0.000 19.764) 19.764 3.539 ( 0.000 -0.000 6.510) 6.510 3.539 ( 0.000 -0.000 6.510) 6.510 4.913 ( -0.000 0.000 -5.449) 5.449 5.195 ( -0.000 0.000 -8.767) 8.767 5.195 ( -0.000 0.000 -8.767) 8.767 5.223 ( -0.000 0.000 -15.432) 15.432 5.283 ( -0.000 0.000 -0.202) 0.202 5.304 ( -0.000 0.000 -6.929) 6.929 5.304 ( -0.000 0.000 -6.929) 6.929 6.071 ( -0.000 0.000 -12.834) 12.834 6.501 ( 0.000 -0.000 7.131) 7.131 7.248 ( 0.000 -0.000 0.100) 0.100 7.248 ( 0.000 -0.000 0.100) 0.100 7.499 ( 0.000 -0.000 5.043) 5.043 7.570 ( -0.000 0.000 -3.250) 3.250 7.689 ( 0.000 -0.000 7.883) 7.883 7.689 ( 0.000 -0.000 7.883) 7.883 9.541 ( -0.000 0.000 -4.157) 4.157 9.975 ( 0.000 -0.000 5.151) 5.151 10.339 ( -0.000 0.000 -4.942) 4.942 10.339 ( -0.000 0.000 -4.942) 4.942 10.604 ( -0.000 0.000 -11.138) 11.138 11.319 ( -0.000 0.000 -2.816) 2.816 11.319 ( -0.000 0.000 -2.816) 2.816 11.814 ( 0.000 -0.000 6.841) 6.841 11.971 ( 0.000 -0.000 2.505) 2.505 11.971 ( 0.000 -0.000 2.505) 2.505 12.109 ( -0.000 0.000 -4.061) 4.061 12.406 ( -0.000 0.000 -9.018) 9.018 12.851 ( 0.000 -0.000 1.374) 1.374 12.851 ( 0.000 -0.000 1.374) 1.374 12.980 ( 0.000 -0.000 1.530) 1.530 14.071 ( 0.000 -0.000 12.143) 12.143 14.205 ( -0.000 0.000 -1.650) 1.650 18.797 ( 0.000 -0.000 0.153) 0.153 18.797 ( 0.000 -0.000 0.153) 0.153 19.496 ( 0.000 -0.000 10.056) 10.056 20.348 ( -0.000 0.000 -1.306) 1.306 ======================= Grid point 31 (21/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.533 ( -4.941 4.941 14.256) 15.876 1.623 ( -12.267 12.267 14.622) 22.688 1.806 ( 0.489 -0.489 0.430) 0.815 2.239 ( -1.298 1.298 -1.733) 2.525 2.268 ( -3.281 3.281 0.396) 4.657 2.391 ( 0.715 -0.715 0.306) 1.057 2.405 ( -0.396 0.396 -1.774) 1.860 2.844 ( 5.168 -5.168 -4.246) 8.453 2.914 ( 3.174 -3.174 3.123) 5.468 3.083 ( 3.180 -3.180 4.202) 6.156 3.133 ( -0.392 0.392 -1.943) 2.020 3.463 ( -1.561 1.561 -0.061) 2.208 3.594 ( 2.545 -2.545 7.869) 8.653 3.695 ( -5.189 5.189 12.131) 14.178 3.785 ( -2.417 2.417 28.269) 28.475 4.786 ( 7.136 -7.136 -4.293) 10.967 5.007 ( 5.803 -5.803 -6.605) 10.534 5.038 ( 1.281 -1.281 -11.703) 11.842 5.097 ( 0.373 -0.373 -8.848) 8.864 5.203 ( -0.022 0.022 -3.150) 3.150 5.261 ( -1.262 1.262 -3.846) 4.240 5.457 ( -9.885 9.885 -2.513) 14.203 5.926 ( -1.190 1.190 -13.741) 13.844 6.540 ( 4.874 -4.874 7.509) 10.193 7.237 ( 1.011 -1.011 0.129) 1.436 7.265 ( -1.099 1.099 2.112) 2.623 7.526 ( 1.930 -1.930 4.516) 5.276 7.535 ( -0.798 0.798 -4.975) 5.102 7.781 ( -1.210 1.210 4.640) 4.946 7.791 ( -2.205 2.205 5.836) 6.617 9.510 ( -0.952 0.952 -2.952) 3.245 9.986 ( 4.331 -4.331 4.391) 7.537 10.192 ( 4.650 -4.650 -4.299) 7.856 10.260 ( 2.503 -2.503 -3.634) 5.073 10.628 ( -8.595 8.595 -8.406) 14.779 11.279 ( 1.255 -1.255 -1.890) 2.593 11.302 ( -0.694 0.694 -1.080) 1.459 11.813 ( 4.842 -4.842 4.481) 8.184 11.997 ( -0.190 0.190 1.608) 1.631 12.011 ( -0.286 0.286 1.739) 1.786 12.105 ( -2.871 2.871 -3.499) 5.360 12.422 ( -9.012 9.012 -5.955) 14.067 12.860 ( 0.304 -0.304 0.967) 1.059 12.868 ( -0.430 0.430 0.818) 1.019 12.996 ( -0.457 0.457 0.365) 0.743 14.125 ( 4.385 -4.385 7.576) 9.790 14.184 ( 1.585 -1.585 0.587) 2.318 18.799 ( -0.041 0.041 0.111) 0.125 18.803 ( -0.385 0.385 0.169) 0.570 19.591 ( 0.351 -0.351 7.375) 7.392 20.331 ( 0.104 -0.104 -1.400) 1.408 ======================= Grid point 32 (22/35) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -3.192 3.192 5.543) 7.148 1.808 ( -2.355 2.355 1.543) 3.671 2.057 ( -12.569 12.569 8.925) 19.890 2.251 ( -3.254 3.254 -3.263) 5.641 2.301 ( 8.547 -8.547 1.806) 12.221 2.370 ( 2.406 -2.406 0.915) 3.524 2.381 ( -7.960 7.960 -5.501) 12.530 2.740 ( -1.073 1.073 -2.729) 3.123 2.896 ( 2.531 -2.531 4.772) 5.965 3.070 ( 2.846 -2.846 -3.802) 5.537 3.079 ( 2.481 -2.481 5.735) 6.723 3.426 ( 0.583 -0.583 -6.053) 6.109 3.569 ( 5.981 -5.981 3.539) 9.169 3.915 ( -3.435 3.435 6.450) 8.075 4.075 ( -0.794 0.794 14.364) 14.408 4.547 ( 10.940 -10.940 2.052) 15.608 4.866 ( 1.857 -1.857 -2.758) 3.808 4.925 ( -0.613 0.613 -8.333) 8.378 5.009 ( -0.029 0.029 -5.207) 5.207 5.195 ( -1.510 1.510 -1.468) 2.591 5.271 ( -2.079 2.079 -1.070) 3.129 5.654 ( -9.652 9.652 -1.170) 13.700 5.854 ( -3.086 3.086 -7.365) 8.561 6.450 ( 7.625 -7.625 2.649) 11.104 7.209 ( 1.706 -1.706 0.129) 2.416 7.334 ( -0.354 0.354 5.284) 5.307 7.503 ( -2.384 2.384 -5.865) 6.765 7.520 ( 2.531 -2.531 3.225) 4.818 7.820 ( 0.306 -0.306 0.525) 0.680 7.895 ( -2.456 2.456 2.914) 4.533 9.522 ( -2.098 2.098 -1.068) 3.153 9.872 ( 7.191 -7.191 0.805) 10.202 10.128 ( -0.245 0.245 -0.150) 0.378 10.169 ( 2.768 -2.768 -1.499) 4.191 10.733 ( -7.572 7.572 -5.164) 11.889 11.230 ( 1.515 -1.515 -1.049) 2.386 11.325 ( -1.402 1.402 0.619) 2.077 11.748 ( 3.643 -3.643 1.660) 5.413 12.006 ( 1.234 -1.234 -0.055) 1.747 12.011 ( -0.321 0.321 0.171) 0.484 12.146 ( -3.731 3.731 -2.529) 5.851 12.611 ( -10.055 10.055 -1.182) 14.269 12.858 ( 0.754 -0.754 0.597) 1.222 12.892 ( -1.616 1.616 0.139) 2.290 13.007 ( -0.634 0.634 -0.397) 0.981 14.056 ( 8.309 -8.309 4.925) 12.742 14.150 ( 1.368 -1.368 -0.077) 1.936 18.801 ( -0.039 0.039 0.050) 0.074 18.815 ( -0.386 0.386 0.170) 0.572 19.631 ( 1.519 -1.519 3.324) 3.958 20.318 ( -0.133 0.133 -0.786) 0.808 ======================= Grid point 33 (23/35) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.455 -0.455 0.000) 0.643 1.955 ( -6.017 6.017 0.000) 8.509 2.008 ( 14.687 -14.687 0.000) 20.770 2.267 ( -1.956 1.956 0.000) 2.766 2.288 ( 3.785 -3.785 0.000) 5.353 2.338 ( -4.299 4.299 0.000) 6.080 2.621 ( -11.923 11.923 0.000) 16.862 2.794 ( -3.522 3.522 0.000) 4.981 2.869 ( 4.263 -4.263 0.000) 6.028 2.965 ( 3.122 -3.122 0.000) 4.415 3.075 ( 0.662 -0.662 0.000) 0.936 3.382 ( -1.480 1.480 0.000) 2.093 3.421 ( 8.237 -8.237 0.000) 11.649 3.877 ( 11.816 -11.816 0.000) 16.710 4.067 ( 5.379 -5.379 0.000) 7.607 4.476 ( -1.209 1.209 0.000) 1.710 4.859 ( -1.982 1.982 0.000) 2.804 4.898 ( -2.192 2.192 0.000) 3.100 5.015 ( -3.151 3.151 0.000) 4.457 5.232 ( -2.370 2.370 0.000) 3.352 5.324 ( -2.992 2.992 0.000) 4.232 5.842 ( -7.825 7.825 0.000) 11.067 5.883 ( -2.120 2.120 0.000) 2.998 6.314 ( 4.643 -4.643 0.000) 6.566 7.169 ( 1.838 -1.838 0.000) 2.599 7.342 ( 2.073 -2.073 0.000) 2.932 7.480 ( 2.919 -2.919 0.000) 4.129 7.546 ( -3.988 3.988 0.000) 5.640 7.791 ( 2.143 -2.143 0.000) 3.031 7.942 ( -0.074 0.074 0.000) 0.104 9.572 ( -2.711 2.711 0.000) 3.833 9.744 ( 4.455 -4.455 0.000) 6.300 10.117 ( 1.135 -1.135 0.000) 1.605 10.159 ( -2.227 2.227 0.000) 3.150 10.851 ( -5.997 5.997 0.000) 8.481 11.199 ( 0.582 -0.582 0.000) 0.823 11.361 ( -1.126 1.126 0.000) 1.592 11.696 ( 2.031 -2.031 0.000) 2.872 11.971 ( 1.723 -1.723 0.000) 2.436 12.021 ( -0.592 0.592 0.000) 0.837 12.206 ( -3.063 3.063 0.000) 4.331 12.763 ( -3.454 3.454 0.000) 4.884 12.840 ( 1.080 -1.080 0.000) 1.528 12.967 ( -5.433 5.433 0.000) 7.683 13.018 ( -0.586 0.586 0.000) 0.828 13.877 ( 10.226 -10.226 0.000) 14.462 14.129 ( 0.461 -0.461 0.000) 0.651 18.802 ( 0.013 -0.013 0.000) 0.019 18.821 ( -0.010 0.010 0.000) 0.014 19.597 ( 3.062 -3.062 0.000) 4.330 20.322 ( -0.576 0.576 0.000) 0.815 ======================= Grid point 40 (24/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.627 ( 0.000 -0.000 10.879) 10.879 1.627 ( 0.000 -0.000 10.879) 10.879 1.817 ( 0.000 -0.000 0.276) 0.276 2.173 ( -0.000 0.000 -5.519) 5.519 2.173 ( -0.000 0.000 -5.519) 5.519 2.421 ( 0.000 -0.000 2.233) 2.233 2.421 ( 0.000 -0.000 2.233) 2.233 2.884 ( -0.000 0.000 -2.270) 2.270 2.966 ( 0.000 -0.000 0.682) 0.682 3.118 ( -0.000 0.000 -0.516) 0.516 3.118 ( -0.000 0.000 -0.516) 0.516 3.514 ( 0.000 -0.000 4.579) 4.579 3.699 ( 0.000 -0.000 5.415) 5.415 3.699 ( 0.000 -0.000 5.415) 5.415 4.037 ( 0.000 -0.000 18.611) 18.611 4.834 ( -0.000 0.000 -0.466) 0.466 4.942 ( -0.000 0.000 -9.581) 9.581 5.020 ( -0.000 0.000 -5.368) 5.368 5.020 ( -0.000 0.000 -5.368) 5.368 5.206 ( -0.000 0.000 -2.174) 2.174 5.206 ( -0.000 0.000 -2.174) 2.174 5.280 ( -0.000 0.000 -0.080) 0.080 5.772 ( -0.000 0.000 -9.939) 9.939 6.686 ( 0.000 -0.000 6.156) 6.156 7.250 ( 0.000 -0.000 0.051) 0.051 7.250 ( 0.000 -0.000 0.051) 0.051 7.484 ( -0.000 0.000 -3.256) 3.256 7.582 ( 0.000 -0.000 2.130) 2.130 7.817 ( 0.000 -0.000 3.255) 3.255 7.817 ( 0.000 -0.000 3.255) 3.255 9.472 ( -0.000 0.000 -1.779) 1.779 10.076 ( 0.000 -0.000 3.407) 3.407 10.254 ( -0.000 0.000 -2.261) 2.261 10.254 ( -0.000 0.000 -2.261) 2.261 10.412 ( -0.000 0.000 -5.553) 5.553 11.279 ( -0.000 0.000 -0.883) 0.883 11.279 ( -0.000 0.000 -0.883) 0.883 11.979 ( 0.000 -0.000 7.726) 7.726 12.010 ( 0.000 -0.000 0.916) 0.916 12.010 ( 0.000 -0.000 0.916) 0.916 12.050 ( -0.000 0.000 -1.395) 1.395 12.207 ( -0.000 0.000 -8.587) 8.587 12.871 ( 0.000 -0.000 0.465) 0.465 12.871 ( 0.000 -0.000 0.465) 0.465 12.996 ( 0.000 -0.000 0.183) 0.183 14.175 ( 0.000 -0.000 0.014) 0.014 14.267 ( 0.000 -0.000 4.123) 4.123 18.800 ( 0.000 -0.000 0.062) 0.062 18.800 ( 0.000 -0.000 0.062) 0.062 19.663 ( 0.000 -0.000 4.357) 4.357 20.318 ( -0.000 0.000 -1.015) 1.015 ======================= Grid point 41 (25/35) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -3.201 3.201 0.000) 4.527 1.809 ( 0.749 -0.749 0.000) 1.060 1.829 ( -11.512 11.512 0.000) 16.281 2.161 ( -2.178 2.178 0.000) 3.080 2.192 ( -4.822 4.822 0.000) 6.820 2.421 ( 1.299 -1.299 0.000) 1.837 2.429 ( 1.351 -1.351 0.000) 1.910 2.786 ( 5.836 -5.836 0.000) 8.253 2.958 ( 1.035 -1.035 0.000) 1.463 3.098 ( 1.571 -1.571 0.000) 2.222 3.127 ( -0.429 0.429 0.000) 0.606 3.466 ( 4.412 -4.412 0.000) 6.239 3.697 ( 3.141 -3.141 0.000) 4.443 3.832 ( -6.619 6.619 0.000) 9.361 4.151 ( -0.573 0.573 0.000) 0.811 4.769 ( 7.469 -7.469 0.000) 10.563 4.864 ( -0.220 0.220 0.000) 0.312 4.921 ( 4.478 -4.478 0.000) 6.334 4.983 ( 0.492 -0.492 0.000) 0.696 5.167 ( 0.043 -0.043 0.000) 0.061 5.216 ( -1.786 1.786 0.000) 2.526 5.431 ( -9.638 9.638 0.000) 13.630 5.743 ( -2.449 2.449 0.000) 3.463 6.637 ( 6.788 -6.788 0.000) 9.600 7.239 ( 0.968 -0.968 0.000) 1.368 7.306 ( -4.244 4.244 0.000) 6.002 7.453 ( 0.877 -0.877 0.000) 1.241 7.580 ( 1.306 -1.306 0.000) 1.847 7.833 ( 0.222 -0.222 0.000) 0.315 7.859 ( -2.050 2.050 0.000) 2.900 9.476 ( -1.291 1.291 0.000) 1.826 10.048 ( 6.670 -6.670 0.000) 9.433 10.135 ( 2.342 -2.342 0.000) 3.313 10.216 ( 2.109 -2.109 0.000) 2.982 10.528 ( -8.514 8.514 0.000) 12.040 11.258 ( 1.340 -1.340 0.000) 1.895 11.292 ( -1.474 1.474 0.000) 2.084 11.872 ( 6.782 -6.782 0.000) 9.591 12.011 ( 0.151 -0.151 0.000) 0.213 12.030 ( 0.793 -0.793 0.000) 1.122 12.069 ( -2.265 2.265 0.000) 3.203 12.347 ( -12.162 12.162 0.000) 17.200 12.871 ( 0.239 -0.239 0.000) 0.338 12.877 ( -0.310 0.310 0.000) 0.438 12.998 ( -0.146 0.146 0.000) 0.207 14.164 ( 0.950 -0.950 0.000) 1.343 14.238 ( 4.628 -4.628 0.000) 6.545 18.800 ( -0.036 0.036 0.000) 0.051 18.805 ( -0.441 0.441 0.000) 0.623 19.678 ( 0.842 -0.842 0.000) 1.191 20.312 ( 0.013 -0.013 0.000) 0.018 ======================= Grid point 104 (26/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 11.383 18.029) 21.322 1.363 ( 0.000 32.761 10.904) 34.528 1.782 ( 0.000 -0.123 0.777) 0.786 2.060 ( 0.000 3.507 8.150) 8.873 2.075 ( 0.000 4.355 8.159) 9.249 2.375 ( 0.000 0.969 26.582) 26.599 2.454 ( 0.000 -0.799 7.979) 8.018 2.608 ( 0.000 10.572 13.362) 17.038 2.743 ( -0.000 -2.350 0.476) 2.398 2.839 ( 0.000 -1.862 4.676) 5.033 2.985 ( 0.000 -0.487 4.389) 4.416 3.143 ( 0.000 2.492 -1.300) 2.811 3.288 ( 0.000 0.552 8.621) 8.639 3.461 ( -0.000 -0.935 0.588) 1.104 3.650 ( 0.000 6.737 -3.706) 7.689 4.978 ( -0.000 -7.697 -9.562) 12.275 5.130 ( -0.000 -7.894 -3.451) 8.615 5.320 ( -0.000 -3.824 -6.421) 7.473 5.372 ( -0.000 -2.587 -7.847) 8.262 5.391 ( -0.000 -4.453 -6.946) 8.251 5.550 ( -0.000 0.021 -7.090) 7.090 5.653 ( -0.000 7.189 -7.781) 10.593 6.063 ( 0.000 -1.695 7.600) 7.787 6.580 ( -0.000 -3.879 -13.680) 14.220 7.186 ( -0.000 -4.025 0.494) 4.056 7.252 ( 0.000 0.521 0.261) 0.583 7.341 ( 0.000 -1.287 4.626) 4.802 7.532 ( 0.000 3.059 7.723) 8.307 7.607 ( 0.000 6.219 6.683) 9.129 7.636 ( 0.000 3.752 2.151) 4.324 9.645 ( -0.000 0.825 -4.124) 4.206 9.800 ( -0.000 -5.209 4.041) 6.592 10.283 ( -0.000 -7.863 -4.366) 8.994 10.410 ( -0.000 -3.147 -4.634) 5.602 11.031 ( -0.000 6.740 -10.283) 12.295 11.341 ( -0.000 -4.431 -4.028) 5.989 11.408 ( -0.000 0.337 -3.942) 3.956 11.649 ( 0.000 -2.036 3.556) 4.098 11.884 ( 0.000 -0.736 3.316) 3.397 11.955 ( 0.000 3.368 3.440) 4.815 12.318 ( -0.000 2.817 -8.276) 8.743 12.703 ( 0.000 7.991 -4.202) 9.028 12.804 ( 0.000 -0.557 1.658) 1.749 12.876 ( 0.000 8.311 -1.383) 8.425 12.958 ( 0.000 3.124 1.952) 3.684 13.584 ( 0.000 -10.954 20.502) 23.245 14.243 ( -0.000 -2.806 -4.000) 4.886 18.795 ( 0.000 0.122 0.195) 0.230 18.798 ( 0.000 0.374 0.271) 0.461 19.290 ( 0.000 3.126 9.638) 10.132 20.365 ( -0.000 -0.250 -0.530) 0.586 ======================= Grid point 105 (27/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -11.624 12.393 15.035) 22.688 1.755 ( -1.973 6.126 3.120) 7.152 1.843 ( -1.261 17.467 6.650) 18.733 2.156 ( -0.020 -0.885 3.850) 3.950 2.200 ( 0.068 2.871 6.133) 6.773 2.442 ( -0.287 2.789 2.321) 3.640 2.538 ( 4.991 3.198 1.146) 6.037 2.698 ( -0.349 -4.027 -1.033) 4.172 2.865 ( -1.125 2.334 2.391) 3.526 2.951 ( 2.117 -3.315 -0.606) 3.980 3.093 ( -5.189 11.016 31.352) 33.634 3.174 ( -1.175 0.197 0.364) 1.246 3.320 ( 2.856 -5.979 6.273) 9.124 3.563 ( -2.962 5.057 7.291) 9.355 3.728 ( -3.996 7.427 -0.420) 8.445 4.724 ( 7.885 -11.915 -10.125) 17.512 5.003 ( 1.712 -4.902 -5.338) 7.447 5.148 ( 2.718 -6.552 -6.557) 9.660 5.228 ( -1.136 -4.387 -6.100) 7.599 5.329 ( 0.626 -0.415 -3.770) 3.844 5.425 ( 2.992 -0.399 -9.462) 9.931 5.746 ( -6.755 8.569 -2.930) 11.298 6.089 ( 0.589 -3.463 2.669) 4.412 6.406 ( -0.103 -4.217 -9.303) 10.215 7.159 ( 0.002 -2.983 1.893) 3.533 7.248 ( 3.103 1.009 0.891) 3.383 7.368 ( 2.729 -0.441 4.794) 5.534 7.644 ( -2.093 1.379 -1.328) 2.837 7.676 ( -4.019 2.342 5.779) 7.419 7.779 ( -0.137 6.713 6.060) 9.045 9.613 ( -0.033 1.395 -3.691) 3.946 9.764 ( 1.935 -6.243 3.301) 7.323 10.168 ( 0.491 -4.063 -3.628) 5.470 10.287 ( 5.044 -3.553 -4.082) 7.398 11.022 ( -6.448 3.832 -9.482) 12.091 11.266 ( -0.740 -3.606 -2.060) 4.219 11.362 ( 2.685 0.767 -2.532) 3.769 11.655 ( 1.742 -1.519 3.140) 3.900 11.923 ( -1.861 -0.376 2.744) 3.337 12.007 ( 1.149 1.955 1.833) 2.915 12.313 ( -8.625 1.771 -7.383) 11.491 12.746 ( 0.262 5.661 -1.697) 5.916 12.814 ( -0.024 -0.820 1.306) 1.542 12.955 ( -0.398 10.516 -3.797) 11.188 13.008 ( -1.057 2.247 0.428) 2.520 13.646 ( 5.559 -9.894 17.943) 21.231 14.171 ( 0.934 -2.448 -2.271) 3.468 18.799 ( 0.014 0.123 0.195) 0.231 18.806 ( 0.070 0.412 0.384) 0.568 19.426 ( -0.408 2.900 8.020) 8.538 20.352 ( 0.013 -0.448 -0.939) 1.041 ======================= Grid point 106 (28/35) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -2.294 3.827 2.146) 4.951 1.818 ( -7.978 7.739 7.901) 13.637 2.068 ( 4.390 -5.541 0.094) 7.070 2.143 ( -1.864 6.130 4.914) 8.074 2.246 ( 2.940 -0.752 1.889) 3.574 2.474 ( 2.471 1.800 -2.497) 3.947 2.542 ( 0.749 1.338 2.673) 3.082 2.681 ( 0.692 1.783 1.578) 2.479 2.872 ( 3.184 4.863 2.866) 6.481 2.993 ( -7.470 1.399 -4.533) 8.849 3.038 ( 5.898 -7.625 -3.035) 10.106 3.363 ( -1.395 -1.980 4.376) 5.002 3.566 ( -7.689 4.285 11.933) 14.829 3.690 ( -4.509 4.762 9.547) 11.582 3.858 ( 4.835 4.978 6.502) 9.510 4.350 ( 15.670 -10.194 -6.333) 19.737 4.899 ( -0.751 -1.568 -4.471) 4.797 5.053 ( -0.449 -2.357 -0.935) 2.575 5.139 ( -3.289 -2.860 -6.309) 7.668 5.281 ( -0.197 -0.338 -3.185) 3.209 5.327 ( 1.079 0.436 -3.316) 3.515 5.864 ( -7.191 4.901 -4.791) 9.934 6.053 ( 1.338 -2.487 0.436) 2.858 6.300 ( -2.144 -2.532 -5.084) 6.071 7.159 ( 0.841 -1.241 2.582) 2.986 7.233 ( 4.144 0.763 2.288) 4.795 7.379 ( 4.036 -0.075 4.616) 6.132 7.649 ( -3.394 0.198 -3.635) 4.977 7.794 ( -2.977 0.954 2.902) 4.266 7.876 ( 1.372 2.893 2.766) 4.231 9.600 ( -0.566 1.242 -2.019) 2.437 9.711 ( 2.620 -3.501 2.469) 5.022 10.113 ( -0.759 -0.935 -1.751) 2.126 10.174 ( 3.550 -1.755 -1.117) 4.115 11.032 ( -8.404 1.211 -8.996) 12.370 11.234 ( -1.067 -1.484 -0.719) 1.964 11.322 ( 2.469 0.519 -0.310) 2.542 11.652 ( 2.364 -0.524 2.638) 3.581 11.965 ( -1.564 -0.159 1.308) 2.045 12.019 ( 1.206 0.569 0.542) 1.439 12.348 ( -10.246 0.796 -8.866) 13.573 12.777 ( 0.816 2.103 0.421) 2.295 12.814 ( 0.407 -0.714 0.805) 1.151 13.016 ( -2.031 5.277 -4.222) 7.057 13.037 ( -1.441 0.696 -0.493) 1.675 13.655 ( 10.124 -4.357 14.358) 18.100 14.128 ( 0.802 -0.956 -0.341) 1.293 18.801 ( 0.062 0.054 0.136) 0.159 18.812 ( 0.268 0.174 0.410) 0.520 19.518 ( 1.370 1.212 4.790) 5.127 20.338 ( -0.307 -0.258 -0.864) 0.953 ======================= Grid point 114 (29/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 0.000 9.532 17.278) 19.733 1.617 ( 0.000 23.639 11.937) 26.482 1.799 ( 0.000 0.420 0.843) 0.942 2.219 ( 0.000 0.498 5.850) 5.871 2.245 ( 0.000 2.656 6.672) 7.181 2.411 ( -0.000 0.699 -4.060) 4.120 2.482 ( 0.000 5.661 -4.269) 7.090 2.788 ( -0.000 -10.944 3.791) 11.582 2.865 ( -0.000 -4.141 -3.278) 5.282 3.021 ( -0.000 -3.475 1.278) 3.702 3.167 ( 0.000 1.755 2.046) 2.695 3.374 ( 0.000 2.975 27.943) 28.101 3.469 ( 0.000 -1.311 11.490) 11.564 3.538 ( 0.000 0.063 2.068) 2.069 3.657 ( 0.000 11.788 11.118) 16.204 4.797 ( -0.000 -9.643 -6.455) 11.604 5.018 ( -0.000 -8.278 -7.453) 11.138 5.122 ( -0.000 -5.819 -10.669) 12.152 5.192 ( -0.000 -1.496 -6.656) 6.822 5.288 ( -0.000 1.823 -3.673) 4.100 5.322 ( -0.000 1.307 -10.036) 10.120 5.555 ( 0.000 11.268 -3.267) 11.732 6.076 ( -0.000 0.527 -9.944) 9.958 6.425 ( -0.000 -6.470 3.249) 7.240 7.216 ( -0.000 -2.421 2.161) 3.245 7.261 ( 0.000 1.128 0.555) 1.257 7.459 ( 0.000 -2.143 5.581) 5.978 7.589 ( -0.000 1.237 -3.854) 4.047 7.704 ( 0.000 1.325 7.044) 7.168 7.773 ( 0.000 5.931 5.939) 8.393 9.556 ( -0.000 1.371 -3.649) 3.898 9.897 ( -0.000 -6.864 4.552) 8.236 10.183 ( -0.000 -6.714 -4.708) 8.200 10.305 ( -0.000 -2.768 -4.445) 5.237 10.793 ( -0.000 9.604 -10.369) 14.134 11.280 ( -0.000 -2.935 -1.531) 3.310 11.334 ( -0.000 1.215 -2.750) 3.006 11.739 ( 0.000 -3.818 4.394) 5.821 11.950 ( 0.000 -1.220 2.419) 2.709 12.014 ( 0.000 1.714 1.752) 2.451 12.165 ( -0.000 3.259 -5.568) 6.452 12.582 ( 0.000 13.623 -5.701) 14.768 12.839 ( 0.000 -0.946 1.362) 1.658 12.873 ( 0.000 2.415 0.536) 2.474 12.994 ( 0.000 1.152 0.862) 1.439 13.959 ( 0.000 -9.165 13.350) 16.193 14.180 ( -0.000 -1.993 -1.559) 2.530 18.800 ( 0.000 0.176 0.200) 0.266 18.804 ( 0.000 0.517 0.220) 0.562 19.501 ( 0.000 0.677 8.972) 8.997 20.344 ( -0.000 -0.322 -1.282) 1.322 ======================= Grid point 115 (30/35) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( -3.437 10.695 11.882) 16.352 1.788 ( -1.290 0.084 1.313) 1.843 2.020 ( -4.909 17.528 8.237) 19.980 2.235 ( 2.711 -7.687 3.385) 8.826 2.295 ( 1.086 -0.250 1.298) 1.711 2.416 ( 2.550 7.896 -3.038) 8.836 2.492 ( -0.630 6.809 -4.673) 8.282 2.708 ( -2.508 -7.610 1.840) 8.221 2.821 ( -2.381 -0.730 -1.545) 2.931 2.981 ( 0.991 -3.302 0.598) 3.499 3.142 ( 4.579 -4.682 0.063) 6.549 3.423 ( -2.360 -3.386 -4.135) 5.842 3.552 ( 1.174 -1.494 6.336) 6.615 3.810 ( -1.673 4.970 20.445) 21.107 3.914 ( -0.432 7.860 14.323) 16.343 4.569 ( 11.516 -10.158 -3.029) 15.651 4.857 ( -1.661 -5.047 -6.945) 8.745 4.990 ( -3.350 -3.078 -8.248) 9.420 5.106 ( 2.225 -0.235 -4.420) 4.954 5.233 ( 0.476 1.167 -5.121) 5.274 5.287 ( -0.884 1.360 -1.899) 2.498 5.660 ( -7.463 6.427 -5.096) 11.090 6.002 ( 0.546 6.248 -7.505) 9.781 6.358 ( 1.350 -10.585 2.806) 11.033 7.219 ( 2.042 -0.882 2.542) 3.377 7.284 ( 0.819 0.834 3.094) 3.308 7.482 ( 2.691 -1.390 4.930) 5.786 7.558 ( -2.347 0.853 -5.644) 6.172 7.793 ( -1.895 0.597 3.705) 4.204 7.877 ( -0.136 3.815 2.887) 4.786 9.549 ( -0.722 2.375 -1.953) 3.159 9.834 ( 3.387 -7.514 2.581) 8.637 10.095 ( -1.465 -2.843 -2.870) 4.297 10.218 ( 3.431 -1.712 -1.826) 4.247 10.814 ( -5.565 6.089 -8.265) 11.678 11.244 ( 0.742 -1.567 -0.269) 1.754 11.321 ( -0.043 0.943 -1.041) 1.405 11.727 ( 2.710 -2.373 3.077) 4.738 11.969 ( -1.613 -1.176 1.100) 2.279 12.027 ( 0.622 0.295 0.141) 0.703 12.166 ( -4.840 2.208 -5.354) 7.547 12.700 ( -1.606 11.782 -1.869) 12.037 12.840 ( 0.045 -1.238 1.049) 1.623 12.906 ( -0.911 3.493 -0.859) 3.710 13.011 ( -0.765 0.688 -0.451) 1.124 13.955 ( 5.268 -9.014 9.861) 14.362 14.146 ( 0.562 -1.567 -0.348) 1.701 18.803 ( 0.152 0.188 0.155) 0.287 18.813 ( -0.173 0.422 0.246) 0.518 19.584 ( 0.863 -0.049 5.703) 5.768 20.327 ( -0.139 -0.231 -1.168) 1.199 ======================= Grid point 116 (31/35) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 0.227 -0.183 0.065) 0.299 1.958 ( 1.025 1.414 1.706) 2.442 2.048 ( 9.178 -4.001 0.996) 10.061 2.254 ( -1.055 1.808 2.971) 3.635 2.268 ( 2.350 -3.110 1.079) 4.044 2.406 ( 0.594 7.136 -3.024) 7.773 2.607 ( -3.528 3.968 3.582) 6.406 2.735 ( -4.974 -5.212 2.827) 7.740 2.836 ( -5.174 1.084 -5.794) 7.844 2.954 ( -0.767 -1.011 -0.785) 1.492 3.024 ( 2.420 -4.690 2.323) 5.766 3.382 ( -1.481 0.247 -1.806) 2.349 3.527 ( 8.118 0.491 -1.269) 8.231 3.918 ( 9.840 -3.585 1.782) 10.624 4.050 ( 7.471 -3.931 5.263) 9.948 4.423 ( 3.525 1.533 11.194) 11.836 4.813 ( -5.677 -0.936 -2.912) 6.448 4.937 ( -4.537 1.222 -6.763) 8.235 5.067 ( 1.119 3.142 -1.335) 3.593 5.227 ( -3.085 1.235 -1.308) 3.571 5.306 ( -2.519 0.399 0.276) 2.565 5.733 ( -10.854 -0.824 -5.083) 12.013 6.038 ( 3.407 9.825 -0.787) 10.428 6.255 ( -1.173 -7.709 -0.130) 7.799 7.199 ( 4.247 0.599 0.813) 4.365 7.312 ( 1.516 -1.622 3.926) 4.511 7.477 ( 4.054 -1.006 3.278) 5.309 7.553 ( -4.789 1.481 -4.093) 6.471 7.808 ( 1.962 -0.677 -0.864) 2.248 7.925 ( -0.320 -0.315 1.511) 1.577 9.574 ( -1.644 1.471 -0.462) 2.254 9.753 ( 3.930 -1.887 1.066) 4.488 10.078 ( -3.018 -1.433 -1.041) 3.499 10.183 ( 1.358 1.460 1.153) 2.303 10.855 ( -7.241 2.367 -5.370) 9.321 11.219 ( 1.620 0.519 -0.523) 1.779 11.337 ( -1.737 -0.284 1.000) 2.024 11.706 ( 3.170 -0.339 1.751) 3.637 11.968 ( 0.204 -1.147 -0.561) 1.293 12.025 ( -0.014 0.381 -0.142) 0.407 12.190 ( -6.186 0.283 -4.115) 7.435 12.790 ( 0.272 3.850 0.450) 3.886 12.831 ( 0.487 -1.703 0.588) 1.866 12.959 ( -4.504 2.285 -1.240) 5.200 13.018 ( -0.988 0.152 -0.796) 1.278 13.878 ( 9.966 -4.363 5.460) 12.172 14.129 ( 0.357 -0.220 0.148) 0.445 18.804 ( 0.214 0.111 0.069) 0.251 18.819 ( 0.016 -0.047 0.174) 0.181 19.597 ( 3.273 -1.264 2.035) 4.056 20.322 ( -0.698 0.219 -0.482) 0.876 ======================= Grid point 117 (32/35) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 15.746 -14.654 -0.000) 21.510 1.772 ( 0.488 0.039 -0.000) 0.490 2.109 ( 6.461 -13.029 0.000) 14.543 2.130 ( 0.362 7.083 -0.000) 7.092 2.275 ( 3.049 -0.766 -0.000) 3.144 2.491 ( 0.822 6.713 -0.000) 6.763 2.602 ( -2.611 -12.568 0.000) 12.836 2.699 ( -2.305 -7.250 0.000) 7.608 2.828 ( -2.500 0.302 0.000) 2.518 2.956 ( 1.304 2.294 -0.000) 2.639 3.119 ( -5.325 5.691 -0.000) 7.794 3.384 ( 13.115 2.219 -0.000) 13.302 3.433 ( 1.885 2.259 -0.000) 2.942 3.608 ( 21.548 -9.058 -0.000) 23.374 3.910 ( 8.479 -9.788 0.000) 12.949 4.588 ( -5.089 7.954 -0.000) 9.443 4.889 ( -7.932 3.315 0.000) 8.597 4.994 ( -6.120 5.549 0.000) 8.261 5.121 ( -3.489 4.781 -0.000) 5.918 5.279 ( -3.469 1.817 0.000) 3.916 5.357 ( -6.489 -0.498 0.000) 6.508 5.759 ( -6.122 -7.096 0.000) 9.372 6.068 ( 2.207 3.757 -0.000) 4.357 6.276 ( -5.294 3.943 0.000) 6.601 7.168 ( 3.777 1.453 -0.000) 4.047 7.295 ( 1.366 -1.992 0.000) 2.415 7.439 ( 4.749 -0.528 -0.000) 4.778 7.599 ( -4.330 0.792 0.000) 4.401 7.742 ( 4.958 -2.102 -0.000) 5.385 7.894 ( 2.925 -4.354 0.000) 5.245 9.594 ( -2.812 -1.549 0.000) 3.210 9.743 ( 3.293 5.232 -0.000) 6.182 10.104 ( -3.118 1.098 0.000) 3.305 10.233 ( -2.731 3.575 -0.000) 4.499 10.914 ( -8.234 -1.052 0.000) 8.301 11.219 ( 0.213 2.189 -0.000) 2.199 11.361 ( -2.275 -0.924 0.000) 2.455 11.686 ( 3.168 1.010 -0.000) 3.325 11.940 ( 1.892 -0.569 -0.000) 1.975 12.030 ( -0.143 0.009 0.000) 0.143 12.220 ( -5.402 -1.411 0.000) 5.584 12.791 ( 0.419 -2.851 0.000) 2.882 12.818 ( 0.647 0.410 -0.000) 0.766 12.995 ( -5.937 -6.034 0.000) 8.465 13.018 ( -0.344 -0.701 0.000) 0.781 13.772 ( 14.197 3.946 -0.000) 14.735 14.138 ( -0.683 1.376 -0.000) 1.536 18.802 ( 0.237 -0.013 -0.000) 0.238 18.815 ( 0.245 -0.455 0.000) 0.517 19.534 ( 6.097 -2.359 -0.000) 6.537 20.335 ( -1.086 0.538 0.000) 1.212 ======================= Grid point 124 (33/35) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 0.000 8.324 10.392) 13.315 1.797 ( -0.000 -0.291 1.269) 1.302 1.872 ( -0.000 17.607 7.566) 19.163 2.229 ( -0.000 4.192 -5.289) 6.749 2.271 ( -0.000 9.158 -4.232) 10.089 2.376 ( -0.000 -4.992 2.441) 5.557 2.432 ( -0.000 1.104 0.980) 1.476 2.765 ( 0.000 -6.592 -3.023) 7.252 2.902 ( -0.000 -8.039 4.879) 9.403 2.999 ( -0.000 -5.135 -3.459) 6.191 3.218 ( -0.000 4.212 2.250) 4.775 3.395 ( 0.000 -8.259 -2.600) 8.658 3.680 ( 0.000 -1.602 6.294) 6.494 3.841 ( -0.000 8.424 5.659) 10.149 4.062 ( -0.000 2.355 17.176) 17.337 4.731 ( -0.000 -7.944 1.439) 8.073 4.837 ( -0.000 -8.045 -6.230) 10.175 4.915 ( -0.000 -3.839 -8.432) 9.265 5.064 ( -0.000 3.082 -3.858) 4.938 5.174 ( -0.000 0.186 -3.004) 3.010 5.246 ( -0.000 2.435 -0.784) 2.558 5.483 ( 0.000 8.461 -2.940) 8.957 5.836 ( 0.000 7.000 -7.433) 10.210 6.540 ( 0.000 -11.635 3.890) 12.268 7.257 ( 0.000 0.634 0.619) 0.886 7.298 ( -0.000 2.785 3.387) 4.385 7.476 ( -0.000 -0.380 -5.236) 5.250 7.558 ( -0.000 -1.570 2.736) 3.155 7.819 ( 0.000 0.175 2.891) 2.896 7.861 ( -0.000 3.161 1.995) 3.738 9.499 ( -0.000 2.354 -1.402) 2.740 9.987 ( -0.000 -9.317 3.419) 9.925 10.088 ( 0.000 -4.800 -3.620) 6.012 10.237 ( -0.000 -1.273 -1.545) 2.002 10.619 ( -0.000 10.026 -4.647) 11.051 11.269 ( 0.000 -0.789 0.331) 0.856 11.289 ( 0.000 0.795 -1.440) 1.644 11.824 ( 0.000 -5.652 2.685) 6.257 11.981 ( -0.000 -1.679 0.374) 1.720 12.032 ( -0.000 -0.229 0.120) 0.258 12.080 ( 0.000 1.728 -1.961) 2.614 12.487 ( -0.000 17.798 -2.402) 17.959 12.860 ( 0.000 -0.858 0.547) 1.017 12.883 ( 0.000 1.017 0.309) 1.063 12.999 ( 0.000 0.248 -0.143) 0.286 14.148 ( 0.000 -3.956 2.633) 4.752 14.176 ( 0.000 -5.707 1.906) 6.017 18.803 ( -0.000 0.256 0.089) 0.271 18.807 ( -0.000 0.573 0.081) 0.579 19.650 ( -0.000 -0.950 3.866) 3.981 20.317 ( -0.000 -0.142 -0.915) 0.926 ======================= Grid point 125 (34/35) ======================= q-point: (-0.33 -0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 0.308 -0.903 0.000) 0.954 1.887 ( -0.231 9.746 -0.000) 9.748 2.153 ( -5.403 13.110 -0.000) 14.180 2.240 ( -1.273 2.955 -0.000) 3.218 2.288 ( 5.210 -8.917 0.000) 10.328 2.399 ( 3.586 2.981 -0.000) 4.663 2.414 ( -2.736 11.296 -0.000) 11.622 2.706 ( -2.786 -0.457 0.000) 2.823 2.850 ( -5.261 -12.135 0.000) 13.226 2.948 ( -0.501 -1.306 0.000) 1.399 3.184 ( 6.381 -8.480 0.000) 10.612 3.325 ( -3.431 -0.606 0.000) 3.484 3.652 ( 8.424 -1.331 -0.000) 8.528 3.963 ( -1.752 3.925 -0.000) 4.299 4.167 ( 2.006 0.332 -0.000) 2.034 4.596 ( 10.279 -5.909 -0.000) 11.857 4.771 ( -4.368 -5.132 0.000) 6.739 4.842 ( -3.701 -1.378 0.000) 3.949 5.053 ( 4.542 3.930 -0.000) 6.006 5.174 ( -2.501 0.585 0.000) 2.568 5.272 ( -1.012 1.954 -0.000) 2.200 5.576 ( -9.877 2.128 0.000) 10.103 5.913 ( 0.853 12.915 -0.000) 12.944 6.400 ( 2.342 -13.408 0.000) 13.611 7.243 ( 4.094 1.000 -0.000) 4.214 7.372 ( 0.185 -0.149 -0.000) 0.238 7.443 ( -4.162 1.264 0.000) 4.350 7.546 ( 2.315 -1.243 -0.000) 2.628 7.828 ( 1.099 -0.206 -0.000) 1.118 7.910 ( -1.831 1.836 -0.000) 2.593 9.529 ( -1.008 3.103 -0.000) 3.262 9.863 ( 5.041 -7.666 0.000) 9.175 10.059 ( -3.675 -3.054 0.000) 4.778 10.203 ( 2.725 0.013 -0.000) 2.725 10.713 ( -4.756 6.283 -0.000) 7.880 11.242 ( 3.024 -0.076 -0.000) 3.025 11.313 ( -3.037 0.334 0.000) 3.055 11.767 ( 3.620 -2.331 -0.000) 4.305 11.976 ( -1.411 -1.778 0.000) 2.270 12.024 ( 0.574 -0.077 -0.000) 0.579 12.106 ( -4.095 0.935 0.000) 4.200 12.679 ( -2.644 13.871 -0.000) 14.121 12.854 ( 0.071 -1.050 0.000) 1.053 12.898 ( -0.811 1.382 -0.000) 1.602 13.002 ( -0.577 0.206 0.000) 0.613 14.066 ( 5.360 -8.364 0.000) 9.935 14.142 ( 0.244 -1.323 0.000) 1.345 18.805 ( 0.240 0.250 -0.000) 0.347 18.816 ( -0.314 0.397 -0.000) 0.506 19.650 ( 1.434 -1.291 -0.000) 1.930 20.312 ( -0.277 0.018 0.000) 0.278 ======================= Grid point 209 (35/35) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 5.87e-04 2.54e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -0.000 -0.347 0.194) 0.398 1.951 ( 0.000 9.866 7.245) 12.240 2.180 ( 0.000 -3.306 5.010) 6.003 2.229 ( 0.000 3.804 3.783) 5.365 2.297 ( 0.000 0.593 -1.323) 1.450 2.444 ( 0.000 -2.976 -4.150) 5.107 2.572 ( 0.000 13.609 -1.323) 13.673 2.649 ( 0.000 -1.457 0.779) 1.653 2.738 ( -0.000 -3.557 -5.154) 6.262 2.948 ( -0.000 -0.953 -1.114) 1.466 3.071 ( 0.000 -10.136 0.390) 10.144 3.351 ( 0.000 0.734 -2.995) 3.084 3.645 ( 0.000 -0.996 8.078) 8.139 3.974 ( 0.000 3.005 3.817) 4.858 4.134 ( -0.000 3.365 10.437) 10.966 4.579 ( 0.000 -4.229 5.483) 6.924 4.728 ( 0.000 -1.428 -5.346) 5.533 4.846 ( -0.000 -2.042 -7.232) 7.515 5.104 ( -0.000 -0.222 1.099) 1.121 5.183 ( 0.000 0.109 -3.962) 3.964 5.283 ( 0.000 0.804 -0.768) 1.112 5.578 ( -0.000 1.453 -7.438) 7.578 6.076 ( 0.000 12.290 -0.655) 12.308 6.246 ( -0.000 -13.299 0.766) 13.321 7.265 ( -0.000 -0.430 3.352) 3.379 7.339 ( -0.000 1.590 3.795) 4.114 7.471 ( 0.000 -0.518 -6.672) 6.693 7.535 ( 0.000 -0.290 2.897) 2.912 7.823 ( 0.000 0.229 2.048) 2.061 7.917 ( -0.000 1.363 -0.179) 1.374 9.557 ( 0.000 1.802 -0.708) 1.936 9.809 ( 0.000 -4.250 2.211) 4.791 10.032 ( 0.000 -0.748 -2.648) 2.751 10.212 ( 0.000 -0.843 0.189) 0.863 10.760 ( 0.000 2.296 -4.482) 5.036 11.251 ( 0.000 -0.740 2.340) 2.454 11.307 ( 0.000 0.725 -2.578) 2.678 11.756 ( 0.000 -1.064 2.556) 2.769 11.956 ( 0.000 -0.209 -0.307) 0.372 12.025 ( 0.000 -0.223 -0.190) 0.293 12.108 ( 0.000 0.689 -3.399) 3.468 12.795 ( 0.000 7.179 -0.070) 7.180 12.835 ( -0.000 -1.935 0.890) 2.130 12.912 ( -0.000 1.237 -1.862) 2.235 13.004 ( 0.000 0.122 -0.642) 0.654 13.994 ( 0.000 -3.929 5.533) 6.786 14.133 ( 0.000 -0.613 -0.098) 0.621 18.807 ( 0.000 0.056 0.181) 0.190 18.818 ( 0.000 0.268 0.014) 0.268 19.635 ( 0.000 -0.072 2.633) 2.633 20.313 ( 0.000 -0.121 -0.643) 0.654 =================== 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 3/37179 10.0 2127.590 2127.590 2127.590 -0.000 0.000 0.000 3/37179 20.0 307.614 307.614 307.614 -0.000 0.000 0.000 3/37179 30.0 131.202 131.202 131.202 -0.000 0.000 0.000 3/37179 40.0 76.545 76.545 76.545 -0.000 0.000 0.000 3/37179 50.0 52.038 52.038 52.038 -0.000 0.000 0.000 3/37179 60.0 38.764 38.764 38.764 -0.000 0.000 0.000 3/37179 70.0 30.622 30.622 30.622 -0.000 0.000 0.000 3/37179 80.0 25.178 25.178 25.178 -0.000 0.000 0.000 3/37179 90.0 21.305 21.305 21.305 -0.000 0.000 0.000 3/37179 100.0 18.422 18.422 18.422 -0.000 0.000 0.000 3/37179 110.0 16.200 16.200 16.200 -0.000 0.000 0.000 3/37179 120.0 14.441 14.441 14.441 -0.000 0.000 0.000 3/37179 130.0 13.017 13.017 13.017 -0.000 0.000 0.000 3/37179 140.0 11.845 11.845 11.845 -0.000 0.000 0.000 3/37179 150.0 10.863 10.863 10.863 -0.000 0.000 0.000 3/37179 160.0 10.031 10.031 10.031 -0.000 0.000 0.000 3/37179 170.0 9.317 9.317 9.317 -0.000 0.000 0.000 3/37179 180.0 8.698 8.698 8.698 -0.000 0.000 0.000 3/37179 190.0 8.157 8.157 8.157 -0.000 0.000 0.000 3/37179 200.0 7.680 7.680 7.680 -0.000 0.000 0.000 3/37179 210.0 7.257 7.257 7.257 -0.000 0.000 0.000 3/37179 220.0 6.878 6.878 6.878 -0.000 0.000 0.000 3/37179 230.0 6.538 6.538 6.538 -0.000 0.000 0.000 3/37179 240.0 6.230 6.230 6.230 -0.000 0.000 0.000 3/37179 250.0 5.951 5.951 5.951 -0.000 0.000 0.000 3/37179 260.0 5.696 5.696 5.696 -0.000 0.000 0.000 3/37179 270.0 5.462 5.462 5.462 -0.000 0.000 0.000 3/37179 280.0 5.248 5.248 5.248 -0.000 0.000 0.000 3/37179 290.0 5.050 5.050 5.050 -0.000 0.000 0.000 3/37179 300.0 4.866 4.866 4.866 -0.000 0.000 0.000 3/37179 310.0 4.696 4.696 4.696 -0.000 0.000 0.000 3/37179 320.0 4.538 4.538 4.538 -0.000 0.000 0.000 3/37179 330.0 4.390 4.390 4.390 -0.000 0.000 0.000 3/37179 340.0 4.251 4.251 4.251 -0.000 0.000 0.000 3/37179 350.0 4.121 4.121 4.121 -0.000 0.000 0.000 3/37179 360.0 4.000 4.000 4.000 -0.000 0.000 0.000 3/37179 370.0 3.885 3.885 3.885 -0.000 0.000 0.000 3/37179 380.0 3.777 3.777 3.777 -0.000 0.000 0.000 3/37179 390.0 3.674 3.674 3.674 -0.000 0.000 0.000 3/37179 400.0 3.578 3.578 3.578 -0.000 0.000 0.000 3/37179 410.0 3.486 3.486 3.486 -0.000 0.000 0.000 3/37179 420.0 3.399 3.399 3.399 -0.000 0.000 0.000 3/37179 430.0 3.316 3.316 3.316 -0.000 0.000 0.000 3/37179 440.0 3.237 3.237 3.237 -0.000 0.000 0.000 3/37179 450.0 3.162 3.162 3.162 -0.000 0.000 0.000 3/37179 460.0 3.091 3.091 3.091 -0.000 0.000 0.000 3/37179 470.0 3.022 3.022 3.022 -0.000 0.000 0.000 3/37179 480.0 2.957 2.957 2.957 -0.000 0.000 0.000 3/37179 490.0 2.894 2.894 2.894 -0.000 0.000 0.000 3/37179 500.0 2.835 2.835 2.835 -0.000 0.000 0.000 3/37179 510.0 2.777 2.777 2.777 -0.000 0.000 0.000 3/37179 520.0 2.722 2.722 2.722 -0.000 0.000 0.000 3/37179 530.0 2.669 2.669 2.669 -0.000 0.000 0.000 3/37179 540.0 2.618 2.618 2.618 -0.000 0.000 0.000 3/37179 550.0 2.569 2.569 2.569 -0.000 0.000 0.000 3/37179 560.0 2.522 2.522 2.522 -0.000 0.000 0.000 3/37179 570.0 2.476 2.476 2.476 -0.000 0.000 0.000 3/37179 580.0 2.433 2.433 2.433 -0.000 0.000 0.000 3/37179 590.0 2.390 2.390 2.390 -0.000 0.000 0.000 3/37179 600.0 2.350 2.350 2.350 -0.000 0.000 0.000 3/37179 610.0 2.310 2.310 2.310 -0.000 0.000 0.000 3/37179 620.0 2.272 2.272 2.272 -0.000 0.000 0.000 3/37179 630.0 2.235 2.235 2.235 -0.000 0.000 0.000 3/37179 640.0 2.199 2.199 2.199 -0.000 0.000 0.000 3/37179 650.0 2.165 2.165 2.165 -0.000 0.000 0.000 3/37179 660.0 2.131 2.131 2.131 -0.000 0.000 0.000 3/37179 670.0 2.099 2.099 2.099 -0.000 0.000 0.000 3/37179 680.0 2.068 2.068 2.068 -0.000 0.000 0.000 3/37179 690.0 2.037 2.037 2.037 -0.000 0.000 0.000 3/37179 700.0 2.007 2.007 2.007 -0.000 0.000 0.000 3/37179 710.0 1.979 1.979 1.979 -0.000 0.000 0.000 3/37179 720.0 1.951 1.951 1.951 -0.000 0.000 0.000 3/37179 730.0 1.923 1.923 1.923 -0.000 0.000 0.000 3/37179 740.0 1.897 1.897 1.897 -0.000 0.000 0.000 3/37179 750.0 1.871 1.871 1.871 -0.000 0.000 0.000 3/37179 760.0 1.846 1.846 1.846 -0.000 0.000 0.000 3/37179 770.0 1.822 1.822 1.822 -0.000 0.000 0.000 3/37179 780.0 1.798 1.798 1.798 -0.000 0.000 0.000 3/37179 790.0 1.775 1.775 1.775 -0.000 0.000 0.000 3/37179 800.0 1.753 1.753 1.753 -0.000 0.000 0.000 3/37179 810.0 1.731 1.731 1.731 -0.000 0.000 0.000 3/37179 820.0 1.709 1.709 1.709 -0.000 0.000 0.000 3/37179 830.0 1.689 1.689 1.689 -0.000 0.000 0.000 3/37179 840.0 1.668 1.668 1.668 -0.000 0.000 0.000 3/37179 850.0 1.648 1.648 1.648 -0.000 0.000 0.000 3/37179 860.0 1.629 1.629 1.629 -0.000 0.000 0.000 3/37179 870.0 1.610 1.610 1.610 -0.000 0.000 0.000 3/37179 880.0 1.591 1.591 1.591 -0.000 0.000 0.000 3/37179 890.0 1.573 1.573 1.573 -0.000 0.000 0.000 3/37179 900.0 1.556 1.556 1.556 -0.000 0.000 0.000 3/37179 910.0 1.538 1.538 1.538 -0.000 0.000 0.000 3/37179 920.0 1.522 1.522 1.522 -0.000 0.000 0.000 3/37179 930.0 1.505 1.505 1.505 -0.000 0.000 0.000 3/37179 940.0 1.489 1.489 1.489 -0.000 0.000 0.000 3/37179 950.0 1.473 1.473 1.473 -0.000 0.000 0.000 3/37179 960.0 1.458 1.458 1.458 -0.000 0.000 0.000 3/37179 970.0 1.442 1.442 1.442 -0.000 0.000 0.000 3/37179 980.0 1.427 1.427 1.427 -0.000 0.000 0.000 3/37179 990.0 1.413 1.413 1.413 -0.000 0.000 0.000 3/37179 1000.0 1.399 1.399 1.399 -0.000 0.000 0.000 3/37179 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:36:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|