# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/a25fde78-7270-4839-9a8c-b8aad0c6bac8/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Li3AuS2 / Ibam (72) / materials id 15999](https://mdr.nims.go.jp/datasets/296de53b-a322-424a-9123-c8cd48b8972a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 01:46:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -2.853454595000000 5.579111515000001 3.127981820000000 b 2.853454595000000 -5.579111515000001 3.127981820000000 c 2.853454595000000 5.579111515000001 -3.127981820000000Atomic positions (fractional): *1 Li 0.02479077569582 0.25000000000000 0.77479077569582 6.941 2 Li 0.47520922430418 0.25000000000000 0.22520922430418 6.941 3 Li 0.97520922430418 0.75000000000000 0.22520922430418 6.941 4 Li 0.52479077569582 0.75000000000000 0.77479077569582 6.941 *5 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 6 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 *7 S 0.35846314613522 0.79531891772428 0.15378206385950 32.065 8 S 0.14153685386478 0.29531891772428 0.43685577158905 32.065 9 S 0.85846314613522 0.70468108227572 0.56314422841095 32.065 10 S 0.64153685386478 0.20468108227572 0.84621793614050 32.065 *11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.706909190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.158223030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 6.255963640000000Atomic positions (fractional): *1 Li 0.00000000000000 0.77479077569582 0.25000000000000 6.941 > 1 2 Li 0.50000000000000 0.72520922430418 0.75000000000000 6.941 > 2 3 Li 0.50000000000000 0.72520922430418 0.25000000000000 6.941 > 3 4 Li 0.00000000000000 0.77479077569582 0.75000000000000 6.941 > 4 *5 Li 0.50000000000000 0.00000000000000 0.25000000000000 6.941 > 5 6 Li 0.50000000000000 0.00000000000000 0.75000000000000 6.941 > 6 7 Li 0.50000000000000 0.27479077569582 0.75000000000000 6.941 > 1 8 Li 0.00000000000000 0.22520922430418 0.25000000000000 6.941 > 2 9 Li 0.00000000000000 0.22520922430418 0.75000000000000 6.941 > 3 10 Li 0.50000000000000 0.27479077569582 0.25000000000000 6.941 > 4 11 Li 0.00000000000000 0.50000000000000 0.75000000000000 6.941 > 5 12 Li 0.00000000000000 0.50000000000000 0.25000000000000 6.941 > 6 *13 S 0.29531891772428 0.85846314613522 0.50000000000000 32.065 > 7 14 S 0.79531891772428 0.64153685386478 0.50000000000000 32.065 > 8 15 S 0.70468108227572 0.85846314613522 0.00000000000000 32.065 > 9 16 S 0.20468108227572 0.64153685386478 0.00000000000000 32.065 > 10 17 S 0.79531891772428 0.35846314613522 0.00000000000000 32.065 > 7 18 S 0.29531891772428 0.14153685386478 0.00000000000000 32.065 > 8 19 S 0.20468108227572 0.35846314613522 0.50000000000000 32.065 > 9 20 S 0.70468108227572 0.14153685386478 0.50000000000000 32.065 > 10 *21 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 11 22 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 23 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 11 24 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 12-------------------------------- super cell --------------------------------Lattice vectors: a 11.413818380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.158223030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.511927280000000Atomic positions (fractional): *1 Li 0.00000000000000 0.77479077569582 0.12500000000000 6.941 > 1 2 Li 0.50000000000000 0.77479077569582 0.12500000000000 6.941 > 1 3 Li 0.00000000000000 0.77479077569582 0.62500000000000 6.941 > 1 4 Li 0.50000000000000 0.77479077569582 0.62500000000000 6.941 > 1 5 Li 0.25000000000000 0.72520922430418 0.37500000000000 6.941 > 2 6 Li 0.75000000000000 0.72520922430418 0.37500000000000 6.941 > 2 7 Li 0.25000000000000 0.72520922430418 0.87500000000000 6.941 > 2 8 Li 0.75000000000000 0.72520922430418 0.87500000000000 6.941 > 2 9 Li 0.25000000000000 0.72520922430418 0.12500000000000 6.941 > 3 10 Li 0.75000000000000 0.72520922430418 0.12500000000000 6.941 > 3 11 Li 0.25000000000000 0.72520922430418 0.62500000000000 6.941 > 3 12 Li 0.75000000000000 0.72520922430418 0.62500000000000 6.941 > 3 13 Li 0.00000000000000 0.77479077569582 0.37500000000000 6.941 > 4 14 Li 0.50000000000000 0.77479077569582 0.37500000000000 6.941 > 4 15 Li 0.00000000000000 0.77479077569582 0.87500000000000 6.941 > 4 16 Li 0.50000000000000 0.77479077569582 0.87500000000000 6.941 > 4 *17 Li 0.25000000000000 0.00000000000000 0.12500000000000 6.941 > 5 18 Li 0.75000000000000 0.00000000000000 0.12500000000000 6.941 > 5 19 Li 0.25000000000000 0.00000000000000 0.62500000000000 6.941 > 5 20 Li 0.75000000000000 0.00000000000000 0.62500000000000 6.941 > 5 21 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 6 22 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 6 23 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 6 24 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 6 25 Li 0.25000000000000 0.27479077569582 0.37500000000000 6.941 > 1 26 Li 0.75000000000000 0.27479077569582 0.37500000000000 6.941 > 1 27 Li 0.25000000000000 0.27479077569582 0.87500000000000 6.941 > 1 28 Li 0.75000000000000 0.27479077569582 0.87500000000000 6.941 > 1 29 Li 0.00000000000000 0.22520922430418 0.12500000000000 6.941 > 2 30 Li 0.50000000000000 0.22520922430418 0.12500000000000 6.941 > 2 31 Li 0.00000000000000 0.22520922430418 0.62500000000000 6.941 > 2 32 Li 0.50000000000000 0.22520922430418 0.62500000000000 6.941 > 2 33 Li 0.00000000000000 0.22520922430418 0.37500000000000 6.941 > 3 34 Li 0.50000000000000 0.22520922430418 0.37500000000000 6.941 > 3 35 Li 0.00000000000000 0.22520922430418 0.87500000000000 6.941 > 3 36 Li 0.50000000000000 0.22520922430418 0.87500000000000 6.941 > 3 37 Li 0.25000000000000 0.27479077569582 0.12500000000000 6.941 > 4 38 Li 0.75000000000000 0.27479077569582 0.12500000000000 6.941 > 4 39 Li 0.25000000000000 0.27479077569582 0.62500000000000 6.941 > 4 40 Li 0.75000000000000 0.27479077569582 0.62500000000000 6.941 > 4 41 Li 0.00000000000000 0.50000000000000 0.37500000000000 6.941 > 5 42 Li 0.50000000000000 0.50000000000000 0.37500000000000 6.941 > 5 43 Li 0.00000000000000 0.50000000000000 0.87500000000000 6.941 > 5 44 Li 0.50000000000000 0.50000000000000 0.87500000000000 6.941 > 5 45 Li 0.00000000000000 0.50000000000000 0.12500000000000 6.941 > 6 46 Li 0.50000000000000 0.50000000000000 0.12500000000000 6.941 > 6 47 Li 0.00000000000000 0.50000000000000 0.62500000000000 6.941 > 6 48 Li 0.50000000000000 0.50000000000000 0.62500000000000 6.941 > 6 *49 S 0.14765945886214 0.85846314613522 0.25000000000000 32.065 > 7 50 S 0.64765945886214 0.85846314613522 0.25000000000000 32.065 > 7 51 S 0.14765945886214 0.85846314613522 0.75000000000000 32.065 > 7 52 S 0.64765945886214 0.85846314613522 0.75000000000000 32.065 > 7 53 S 0.39765945886214 0.64153685386478 0.25000000000000 32.065 > 8 54 S 0.89765945886214 0.64153685386478 0.25000000000000 32.065 > 8 55 S 0.39765945886214 0.64153685386478 0.75000000000000 32.065 > 8 56 S 0.89765945886214 0.64153685386478 0.75000000000000 32.065 > 8 57 S 0.35234054113786 0.85846314613522 0.00000000000000 32.065 > 9 58 S 0.85234054113786 0.85846314613522 0.00000000000000 32.065 > 9 59 S 0.35234054113786 0.85846314613522 0.50000000000000 32.065 > 9 60 S 0.85234054113786 0.85846314613522 0.50000000000000 32.065 > 9 61 S 0.10234054113786 0.64153685386478 0.00000000000000 32.065 > 10 62 S 0.60234054113786 0.64153685386478 0.00000000000000 32.065 > 10 63 S 0.10234054113786 0.64153685386478 0.50000000000000 32.065 > 10 64 S 0.60234054113786 0.64153685386478 0.50000000000000 32.065 > 10 65 S 0.39765945886214 0.35846314613522 0.00000000000000 32.065 > 7 66 S 0.89765945886214 0.35846314613522 0.00000000000000 32.065 > 7 67 S 0.39765945886214 0.35846314613522 0.50000000000000 32.065 > 7 68 S 0.89765945886214 0.35846314613522 0.50000000000000 32.065 > 7 69 S 0.14765945886214 0.14153685386478 0.00000000000000 32.065 > 8 70 S 0.64765945886214 0.14153685386478 0.00000000000000 32.065 > 8 71 S 0.14765945886214 0.14153685386478 0.50000000000000 32.065 > 8 72 S 0.64765945886214 0.14153685386478 0.50000000000000 32.065 > 8 73 S 0.10234054113786 0.35846314613522 0.25000000000000 32.065 > 9 74 S 0.60234054113786 0.35846314613522 0.25000000000000 32.065 > 9 75 S 0.10234054113786 0.35846314613522 0.75000000000000 32.065 > 9 76 S 0.60234054113786 0.35846314613522 0.75000000000000 32.065 > 9 77 S 0.35234054113786 0.14153685386478 0.25000000000000 32.065 > 10 78 S 0.85234054113786 0.14153685386478 0.25000000000000 32.065 > 10 79 S 0.35234054113786 0.14153685386478 0.75000000000000 32.065 > 10 80 S 0.85234054113786 0.14153685386478 0.75000000000000 32.065 > 10 *81 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 11 82 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 11 83 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 11 84 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 11 85 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 12 86 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 12 87 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 12 88 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 12 89 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 11 90 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 11 91 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 11 92 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 11 93 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 12 94 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 12 95 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 12 96 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 12----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.5821989 0.0000000 0.0000000 0.0000000 5.5881362 0.0000000 0.0000000 0.0000000 6.1549427-------------------------- Born effective charges -------------------------- 1 Li 0.9287948 0.0000000 -0.3141321 0.0000000 1.3407886 0.0000000 0.0070752 0.0000000 1.1380076 2 Li 0.9287948 0.0000000 0.3141321 0.0000000 1.3407886 0.0000000 -0.0070752 0.0000000 1.1380076 3 Li 0.9287948 0.0000000 -0.3141321 0.0000000 1.3407886 0.0000000 0.0070752 0.0000000 1.1380076 4 Li 0.9287948 0.0000000 0.3141321 0.0000000 1.3407886 0.0000000 -0.0070752 0.0000000 1.1380076 5 Li 1.2991378 0.0000000 0.0000000 0.0000000 0.7707018 0.0000000 0.0000000 0.0000000 1.1125318 6 Li 1.2991378 0.0000000 0.0000000 0.0000000 0.7707018 0.0000000 0.0000000 0.0000000 1.1125318 7 S -1.8256746 0.2557851 0.0000000 0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 8 S -1.8256746 -0.2557851 0.0000000 -0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 9 S -1.8256746 -0.2557851 0.0000000 -0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 10 S -1.8256746 0.2557851 0.0000000 0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 11 Au 0.4946217 -0.7490364 0.0000000 -0.7848430 0.2274396 0.0000000 0.0000000 0.0000000 0.1715961 12 Au 0.4946217 0.7490364 0.0000000 0.7848430 0.2274396 0.0000000 0.0000000 0.0000000 0.1715961----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 288/288Permutation basis: 6336/6336Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 752Number of blocks in projector: 752Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 160Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 126Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 112Use standard eigh solver.Tree of FC basis block matrices:- (752, 734), data: False|-- (112, 112), data: True|-- (118, 114), data: True|-- (118, 114), data: True|-- (118, 114), data: True|-- (126, 124), data: True|-- (160, 156), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 240 - Time: 0.569Solver_block: 200 / 240 - Time: 0.565Solver_block: 240 / 240 - Time: 0.266Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.415--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288Permutation basis: 6336/6336Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 752Number of blocks in projector: 752Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 160Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 126Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 118Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 112Use standard eigh solver.Tree of FC basis block matrices:- (752, 734), data: False|-- (112, 112), data: True|-- (118, 114), data: True|-- (118, 114), data: True|-- (118, 114), data: True|-- (126, 124), data: True|-- (160, 156), data: TrueMax 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 01:46:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 01:46:14]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.853454595000000 5.579111515000001 3.127981820000000 b 2.853454595000000 -5.579111515000001 3.127981820000000 c 2.853454595000000 5.579111515000001 -3.127981820000000Atomic positions (fractional): 1 Li 0.02479077569582 0.25000000000000 0.77479077569582 6.941 2 Li 0.47520922430418 0.25000000000000 0.22520922430418 6.941 3 Li 0.97520922430418 0.75000000000000 0.22520922430418 6.941 4 Li 0.52479077569582 0.75000000000000 0.77479077569582 6.941 5 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 6 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 7 S 0.35846314613522 0.79531891772428 0.15378206385950 32.065 8 S 0.14153685386478 0.29531891772428 0.43685577158905 32.065 9 S 0.85846314613522 0.70468108227572 0.56314422841095 32.065 10 S 0.64153685386478 0.20468108227572 0.84621793614050 32.065 11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 11.413818380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.158223030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.511927280000000Atomic positions (fractional): 1 Li 0.00000000000000 0.77479077569582 0.12500000000000 6.941 > 1 2 Li 0.50000000000000 0.77479077569582 0.12500000000000 6.941 > 1 3 Li 0.00000000000000 0.77479077569582 0.62500000000000 6.941 > 1 4 Li 0.50000000000000 0.77479077569582 0.62500000000000 6.941 > 1 5 Li 0.25000000000000 0.72520922430418 0.37500000000000 6.941 > 5 6 Li 0.75000000000000 0.72520922430418 0.37500000000000 6.941 > 5 7 Li 0.25000000000000 0.72520922430418 0.87500000000000 6.941 > 5 8 Li 0.75000000000000 0.72520922430418 0.87500000000000 6.941 > 5 9 Li 0.25000000000000 0.72520922430418 0.12500000000000 6.941 > 9 10 Li 0.75000000000000 0.72520922430418 0.12500000000000 6.941 > 9 11 Li 0.25000000000000 0.72520922430418 0.62500000000000 6.941 > 9 12 Li 0.75000000000000 0.72520922430418 0.62500000000000 6.941 > 9 13 Li 0.00000000000000 0.77479077569582 0.37500000000000 6.941 > 13 14 Li 0.50000000000000 0.77479077569582 0.37500000000000 6.941 > 13 15 Li 0.00000000000000 0.77479077569582 0.87500000000000 6.941 > 13 16 Li 0.50000000000000 0.77479077569582 0.87500000000000 6.941 > 13 17 Li 0.25000000000000 0.00000000000000 0.12500000000000 6.941 > 17 18 Li 0.75000000000000 0.00000000000000 0.12500000000000 6.941 > 17 19 Li 0.25000000000000 0.00000000000000 0.62500000000000 6.941 > 17 20 Li 0.75000000000000 0.00000000000000 0.62500000000000 6.941 > 17 21 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 21 22 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 21 23 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 21 24 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 21 25 Li 0.25000000000000 0.27479077569582 0.37500000000000 6.941 > 1 26 Li 0.75000000000000 0.27479077569582 0.37500000000000 6.941 > 1 27 Li 0.25000000000000 0.27479077569582 0.87500000000000 6.941 > 1 28 Li 0.75000000000000 0.27479077569582 0.87500000000000 6.941 > 1 29 Li 0.00000000000000 0.22520922430418 0.12500000000000 6.941 > 5 30 Li 0.50000000000000 0.22520922430418 0.12500000000000 6.941 > 5 31 Li 0.00000000000000 0.22520922430418 0.62500000000000 6.941 > 5 32 Li 0.50000000000000 0.22520922430418 0.62500000000000 6.941 > 5 33 Li 0.00000000000000 0.22520922430418 0.37500000000000 6.941 > 9 34 Li 0.50000000000000 0.22520922430418 0.37500000000000 6.941 > 9 35 Li 0.00000000000000 0.22520922430418 0.87500000000000 6.941 > 9 36 Li 0.50000000000000 0.22520922430418 0.87500000000000 6.941 > 9 37 Li 0.25000000000000 0.27479077569582 0.12500000000000 6.941 > 13 38 Li 0.75000000000000 0.27479077569582 0.12500000000000 6.941 > 13 39 Li 0.25000000000000 0.27479077569582 0.62500000000000 6.941 > 13 40 Li 0.75000000000000 0.27479077569582 0.62500000000000 6.941 > 13 41 Li 0.00000000000000 0.50000000000000 0.37500000000000 6.941 > 17 42 Li 0.50000000000000 0.50000000000000 0.37500000000000 6.941 > 17 43 Li 0.00000000000000 0.50000000000000 0.87500000000000 6.941 > 17 44 Li 0.50000000000000 0.50000000000000 0.87500000000000 6.941 > 17 45 Li 0.00000000000000 0.50000000000000 0.12500000000000 6.941 > 21 46 Li 0.50000000000000 0.50000000000000 0.12500000000000 6.941 > 21 47 Li 0.00000000000000 0.50000000000000 0.62500000000000 6.941 > 21 48 Li 0.50000000000000 0.50000000000000 0.62500000000000 6.941 > 21 49 S 0.14765945886214 0.85846314613522 0.25000000000000 32.065 > 49 50 S 0.64765945886214 0.85846314613522 0.25000000000000 32.065 > 49 51 S 0.14765945886214 0.85846314613522 0.75000000000000 32.065 > 49 52 S 0.64765945886214 0.85846314613522 0.75000000000000 32.065 > 49 53 S 0.39765945886214 0.64153685386478 0.25000000000000 32.065 > 53 54 S 0.89765945886214 0.64153685386478 0.25000000000000 32.065 > 53 55 S 0.39765945886214 0.64153685386478 0.75000000000000 32.065 > 53 56 S 0.89765945886214 0.64153685386478 0.75000000000000 32.065 > 53 57 S 0.35234054113786 0.85846314613522 0.00000000000000 32.065 > 57 58 S 0.85234054113786 0.85846314613522 0.00000000000000 32.065 > 57 59 S 0.35234054113786 0.85846314613522 0.50000000000000 32.065 > 57 60 S 0.85234054113786 0.85846314613522 0.50000000000000 32.065 > 57 61 S 0.10234054113786 0.64153685386478 0.00000000000000 32.065 > 61 62 S 0.60234054113786 0.64153685386478 0.00000000000000 32.065 > 61 63 S 0.10234054113786 0.64153685386478 0.50000000000000 32.065 > 61 64 S 0.60234054113786 0.64153685386478 0.50000000000000 32.065 > 61 65 S 0.39765945886214 0.35846314613522 0.00000000000000 32.065 > 49 66 S 0.89765945886214 0.35846314613522 0.00000000000000 32.065 > 49 67 S 0.39765945886214 0.35846314613522 0.50000000000000 32.065 > 49 68 S 0.89765945886214 0.35846314613522 0.50000000000000 32.065 > 49 69 S 0.14765945886214 0.14153685386478 0.00000000000000 32.065 > 53 70 S 0.64765945886214 0.14153685386478 0.00000000000000 32.065 > 53 71 S 0.14765945886214 0.14153685386478 0.50000000000000 32.065 > 53 72 S 0.64765945886214 0.14153685386478 0.50000000000000 32.065 > 53 73 S 0.10234054113786 0.35846314613522 0.25000000000000 32.065 > 57 74 S 0.60234054113786 0.35846314613522 0.25000000000000 32.065 > 57 75 S 0.10234054113786 0.35846314613522 0.75000000000000 32.065 > 57 76 S 0.60234054113786 0.35846314613522 0.75000000000000 32.065 > 57 77 S 0.35234054113786 0.14153685386478 0.25000000000000 32.065 > 61 78 S 0.85234054113786 0.14153685386478 0.25000000000000 32.065 > 61 79 S 0.35234054113786 0.14153685386478 0.75000000000000 32.065 > 61 80 S 0.85234054113786 0.14153685386478 0.75000000000000 32.065 > 61 81 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 81 82 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 81 83 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 81 84 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 81 85 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 85 86 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 85 87 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 85 88 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 85 89 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 81 90 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 81 91 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 81 92 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 81 93 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 85 94 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 85 95 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 85 96 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 85----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.5821989 0.0000000 0.0000000 0.0000000 5.5881362 0.0000000 0.0000000 0.0000000 6.1549427-------------------------- Born effective charges -------------------------- 1 Li 0.9287948 0.0000000 -0.3141321 0.0000000 1.3407886 0.0000000 0.0070752 0.0000000 1.1380076 2 Li 0.9287948 0.0000000 0.3141321 0.0000000 1.3407886 0.0000000 -0.0070752 0.0000000 1.1380076 3 Li 0.9287948 0.0000000 -0.3141321 0.0000000 1.3407886 0.0000000 0.0070752 0.0000000 1.1380076 4 Li 0.9287948 0.0000000 0.3141321 0.0000000 1.3407886 0.0000000 -0.0070752 0.0000000 1.1380076 5 Li 1.2991378 0.0000000 0.0000000 0.0000000 0.7707018 0.0000000 0.0000000 0.0000000 1.1125318 6 Li 1.2991378 0.0000000 0.0000000 0.0000000 0.7707018 0.0000000 0.0000000 0.0000000 1.1125318 7 S -1.8256746 0.2557851 0.0000000 0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 8 S -1.8256746 -0.2557851 0.0000000 -0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 9 S -1.8256746 -0.2557851 0.0000000 -0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 10 S -1.8256746 0.2557851 0.0000000 0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 11 Au 0.4946217 -0.7490364 0.0000000 -0.7848430 0.2274396 0.0000000 0.0000000 0.0000000 0.1715961 12 Au 0.4946217 0.7490364 0.0000000 0.7848430 0.2274396 0.0000000 0.0000000 0.0000000 0.1715961----------------------------------------------------------------------------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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 81, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency 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 01:46:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 01:46:24]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.853454595000000 5.579111515000001 3.127981820000000 b 2.853454595000000 -5.579111515000001 3.127981820000000 c 2.853454595000000 5.579111515000001 -3.127981820000000Atomic positions (fractional): 1 Li 0.02479077569582 0.25000000000000 0.77479077569582 6.941 2 Li 0.47520922430418 0.25000000000000 0.22520922430418 6.941 3 Li 0.97520922430418 0.75000000000000 0.22520922430418 6.941 4 Li 0.52479077569582 0.75000000000000 0.77479077569582 6.941 5 Li 0.25000000000000 0.75000000000000 0.50000000000000 6.941 6 Li 0.75000000000000 0.25000000000000 0.50000000000000 6.941 7 S 0.35846314613522 0.79531891772428 0.15378206385950 32.065 8 S 0.14153685386478 0.29531891772428 0.43685577158905 32.065 9 S 0.85846314613522 0.70468108227572 0.56314422841095 32.065 10 S 0.64153685386478 0.20468108227572 0.84621793614050 32.065 11 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 12 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 11.413818380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.158223030000002 0.000000000000000 c 0.000000000000000 0.000000000000000 12.511927280000000Atomic positions (fractional): 1 Li 0.00000000000000 0.77479077569582 0.12500000000000 6.941 > 1 2 Li 0.50000000000000 0.77479077569582 0.12500000000000 6.941 > 1 3 Li 0.00000000000000 0.77479077569582 0.62500000000000 6.941 > 1 4 Li 0.50000000000000 0.77479077569582 0.62500000000000 6.941 > 1 5 Li 0.25000000000000 0.72520922430418 0.37500000000000 6.941 > 5 6 Li 0.75000000000000 0.72520922430418 0.37500000000000 6.941 > 5 7 Li 0.25000000000000 0.72520922430418 0.87500000000000 6.941 > 5 8 Li 0.75000000000000 0.72520922430418 0.87500000000000 6.941 > 5 9 Li 0.25000000000000 0.72520922430418 0.12500000000000 6.941 > 9 10 Li 0.75000000000000 0.72520922430418 0.12500000000000 6.941 > 9 11 Li 0.25000000000000 0.72520922430418 0.62500000000000 6.941 > 9 12 Li 0.75000000000000 0.72520922430418 0.62500000000000 6.941 > 9 13 Li 0.00000000000000 0.77479077569582 0.37500000000000 6.941 > 13 14 Li 0.50000000000000 0.77479077569582 0.37500000000000 6.941 > 13 15 Li 0.00000000000000 0.77479077569582 0.87500000000000 6.941 > 13 16 Li 0.50000000000000 0.77479077569582 0.87500000000000 6.941 > 13 17 Li 0.25000000000000 0.00000000000000 0.12500000000000 6.941 > 17 18 Li 0.75000000000000 0.00000000000000 0.12500000000000 6.941 > 17 19 Li 0.25000000000000 0.00000000000000 0.62500000000000 6.941 > 17 20 Li 0.75000000000000 0.00000000000000 0.62500000000000 6.941 > 17 21 Li 0.25000000000000 0.00000000000000 0.37500000000000 6.941 > 21 22 Li 0.75000000000000 0.00000000000000 0.37500000000000 6.941 > 21 23 Li 0.25000000000000 0.00000000000000 0.87500000000000 6.941 > 21 24 Li 0.75000000000000 0.00000000000000 0.87500000000000 6.941 > 21 25 Li 0.25000000000000 0.27479077569582 0.37500000000000 6.941 > 1 26 Li 0.75000000000000 0.27479077569582 0.37500000000000 6.941 > 1 27 Li 0.25000000000000 0.27479077569582 0.87500000000000 6.941 > 1 28 Li 0.75000000000000 0.27479077569582 0.87500000000000 6.941 > 1 29 Li 0.00000000000000 0.22520922430418 0.12500000000000 6.941 > 5 30 Li 0.50000000000000 0.22520922430418 0.12500000000000 6.941 > 5 31 Li 0.00000000000000 0.22520922430418 0.62500000000000 6.941 > 5 32 Li 0.50000000000000 0.22520922430418 0.62500000000000 6.941 > 5 33 Li 0.00000000000000 0.22520922430418 0.37500000000000 6.941 > 9 34 Li 0.50000000000000 0.22520922430418 0.37500000000000 6.941 > 9 35 Li 0.00000000000000 0.22520922430418 0.87500000000000 6.941 > 9 36 Li 0.50000000000000 0.22520922430418 0.87500000000000 6.941 > 9 37 Li 0.25000000000000 0.27479077569582 0.12500000000000 6.941 > 13 38 Li 0.75000000000000 0.27479077569582 0.12500000000000 6.941 > 13 39 Li 0.25000000000000 0.27479077569582 0.62500000000000 6.941 > 13 40 Li 0.75000000000000 0.27479077569582 0.62500000000000 6.941 > 13 41 Li 0.00000000000000 0.50000000000000 0.37500000000000 6.941 > 17 42 Li 0.50000000000000 0.50000000000000 0.37500000000000 6.941 > 17 43 Li 0.00000000000000 0.50000000000000 0.87500000000000 6.941 > 17 44 Li 0.50000000000000 0.50000000000000 0.87500000000000 6.941 > 17 45 Li 0.00000000000000 0.50000000000000 0.12500000000000 6.941 > 21 46 Li 0.50000000000000 0.50000000000000 0.12500000000000 6.941 > 21 47 Li 0.00000000000000 0.50000000000000 0.62500000000000 6.941 > 21 48 Li 0.50000000000000 0.50000000000000 0.62500000000000 6.941 > 21 49 S 0.14765945886214 0.85846314613522 0.25000000000000 32.065 > 49 50 S 0.64765945886214 0.85846314613522 0.25000000000000 32.065 > 49 51 S 0.14765945886214 0.85846314613522 0.75000000000000 32.065 > 49 52 S 0.64765945886214 0.85846314613522 0.75000000000000 32.065 > 49 53 S 0.39765945886214 0.64153685386478 0.25000000000000 32.065 > 53 54 S 0.89765945886214 0.64153685386478 0.25000000000000 32.065 > 53 55 S 0.39765945886214 0.64153685386478 0.75000000000000 32.065 > 53 56 S 0.89765945886214 0.64153685386478 0.75000000000000 32.065 > 53 57 S 0.35234054113786 0.85846314613522 0.00000000000000 32.065 > 57 58 S 0.85234054113786 0.85846314613522 0.00000000000000 32.065 > 57 59 S 0.35234054113786 0.85846314613522 0.50000000000000 32.065 > 57 60 S 0.85234054113786 0.85846314613522 0.50000000000000 32.065 > 57 61 S 0.10234054113786 0.64153685386478 0.00000000000000 32.065 > 61 62 S 0.60234054113786 0.64153685386478 0.00000000000000 32.065 > 61 63 S 0.10234054113786 0.64153685386478 0.50000000000000 32.065 > 61 64 S 0.60234054113786 0.64153685386478 0.50000000000000 32.065 > 61 65 S 0.39765945886214 0.35846314613522 0.00000000000000 32.065 > 49 66 S 0.89765945886214 0.35846314613522 0.00000000000000 32.065 > 49 67 S 0.39765945886214 0.35846314613522 0.50000000000000 32.065 > 49 68 S 0.89765945886214 0.35846314613522 0.50000000000000 32.065 > 49 69 S 0.14765945886214 0.14153685386478 0.00000000000000 32.065 > 53 70 S 0.64765945886214 0.14153685386478 0.00000000000000 32.065 > 53 71 S 0.14765945886214 0.14153685386478 0.50000000000000 32.065 > 53 72 S 0.64765945886214 0.14153685386478 0.50000000000000 32.065 > 53 73 S 0.10234054113786 0.35846314613522 0.25000000000000 32.065 > 57 74 S 0.60234054113786 0.35846314613522 0.25000000000000 32.065 > 57 75 S 0.10234054113786 0.35846314613522 0.75000000000000 32.065 > 57 76 S 0.60234054113786 0.35846314613522 0.75000000000000 32.065 > 57 77 S 0.35234054113786 0.14153685386478 0.25000000000000 32.065 > 61 78 S 0.85234054113786 0.14153685386478 0.25000000000000 32.065 > 61 79 S 0.35234054113786 0.14153685386478 0.75000000000000 32.065 > 61 80 S 0.85234054113786 0.14153685386478 0.75000000000000 32.065 > 61 81 Au 0.00000000000000 0.00000000000000 0.25000000000000 196.967 > 81 82 Au 0.50000000000000 0.00000000000000 0.25000000000000 196.967 > 81 83 Au 0.00000000000000 0.00000000000000 0.75000000000000 196.967 > 81 84 Au 0.50000000000000 0.00000000000000 0.75000000000000 196.967 > 81 85 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 85 86 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 85 87 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 85 88 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 85 89 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 81 90 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 81 91 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 81 92 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 81 93 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 85 94 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 85 95 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 85 96 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 85----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.5821989 0.0000000 0.0000000 0.0000000 5.5881362 0.0000000 0.0000000 0.0000000 6.1549427-------------------------- Born effective charges -------------------------- 1 Li 0.9287948 0.0000000 -0.3141321 0.0000000 1.3407886 0.0000000 0.0070752 0.0000000 1.1380076 2 Li 0.9287948 0.0000000 0.3141321 0.0000000 1.3407886 0.0000000 -0.0070752 0.0000000 1.1380076 3 Li 0.9287948 0.0000000 -0.3141321 0.0000000 1.3407886 0.0000000 0.0070752 0.0000000 1.1380076 4 Li 0.9287948 0.0000000 0.3141321 0.0000000 1.3407886 0.0000000 -0.0070752 0.0000000 1.1380076 5 Li 1.2991378 0.0000000 0.0000000 0.0000000 0.7707018 0.0000000 0.0000000 0.0000000 1.1125318 6 Li 1.2991378 0.0000000 0.0000000 0.0000000 0.7707018 0.0000000 0.0000000 0.0000000 1.1125318 7 S -1.8256746 0.2557851 0.0000000 0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 8 S -1.8256746 -0.2557851 0.0000000 -0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 9 S -1.8256746 -0.2557851 0.0000000 -0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 10 S -1.8256746 0.2557851 0.0000000 0.1896588 -1.8398593 0.0000000 0.0000000 0.0000000 -1.7800716 11 Au 0.4946217 -0.7490364 0.0000000 -0.7848430 0.2274396 0.0000000 0.0000000 0.0000000 0.1715961 12 Au 0.4946217 0.7490364 0.0000000 0.7848430 0.2274396 0.0000000 0.0000000 0.0000000 0.1715961----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 1 4 144 ]Grid generation matrix: [ 0 9 9 ] [ 4 0 4 ] [ 8 8 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.71, Number of G-points: 275, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/115) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency 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 1.778 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.852 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 0.000 0.000) 0.000 3.587 ( 0.000 0.000 0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.973 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.800 ( 0.000 0.000 0.000) 0.000 6.125 ( 0.000 0.000 0.000) 0.000 6.984 ( 0.000 0.000 0.000) 0.000 7.151 ( 0.000 0.000 0.000) 0.000 7.349 ( 0.000 0.000 0.000) 0.000 7.916 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 0.000 0.000) 0.000 8.115 ( 0.000 0.000 0.000) 0.000 8.244 ( 0.000 0.000 0.000) 0.000 8.701 ( 0.000 0.000 0.000) 0.000 8.913 ( 0.000 0.000 0.000) 0.000 8.982 ( 0.000 0.000 0.000) 0.000 9.200 ( 0.000 0.000 0.000) 0.000 9.600 ( 0.000 0.000 0.000) 0.000 10.416 ( 0.000 0.000 0.000) 0.000 10.536 ( 0.000 0.000 0.000) 0.000 10.668 ( 0.000 0.000 0.000) 0.000 10.812 ( 0.000 0.000 0.000) 0.000 10.969 ( 0.000 0.000 0.000) 0.000 10.991 ( 0.000 0.000 0.000) 0.000 10.996 ( 0.000 0.000 0.000) 0.000 11.525 ( 0.000 0.000 0.000) 0.000 11.629 ( 0.000 0.000 0.000) 0.000 12.316 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/115) =======================q-point: ( 0.00 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.860 ( 0.000 -5.763 14.690) 15.780 0.935 ( 0.000 -12.921 12.483) 17.966 1.305 ( 0.000 -9.238 9.848) 13.502 1.659 ( -0.000 0.484 -5.179) 5.202 1.811 ( -0.000 0.427 -1.293) 1.362 1.823 ( 0.000 -1.563 -2.329) 2.805 3.460 ( 0.000 3.295 34.228) 34.386 3.692 ( -0.000 1.175 5.044) 5.179 3.857 ( 0.000 -3.095 -8.467) 9.015 4.451 ( -0.000 4.992 -10.199) 11.355 5.093 ( -0.000 3.022 4.340) 5.289 5.500 ( 0.000 -2.944 -8.521) 9.015 5.586 ( -0.000 7.723 2.676) 8.173 5.877 ( 0.000 -7.420 -8.721) 11.450 7.039 ( 0.000 -1.380 0.457) 1.453 7.127 ( -0.000 1.705 0.382) 1.747 7.343 ( 0.000 -2.264 -1.019) 2.483 7.816 ( -0.000 2.415 -3.025) 3.871 8.046 ( -0.000 4.864 -1.621) 5.127 8.080 ( -0.000 7.215 1.927) 7.467 8.489 ( 0.000 1.611 9.682) 9.815 8.827 ( -0.000 2.050 -5.083) 5.481 8.905 ( 0.000 -9.088 1.385) 9.193 9.197 ( 0.000 -14.422 -0.913) 14.451 9.269 ( -0.000 3.665 5.417) 6.540 9.787 ( 0.000 -5.816 5.283) 7.857 10.197 ( -0.000 3.565 -12.158) 12.670 10.652 ( -0.000 1.312 -5.283) 5.443 10.781 ( -0.000 1.623 4.221) 4.522 10.841 ( 0.000 -0.615 0.986) 1.162 10.970 ( 0.000 -1.034 -1.257) 1.628 11.347 ( 0.000 -3.138 7.995) 8.588 11.364 ( -0.000 2.120 -5.904) 6.273 11.749 ( 0.000 -20.661 -6.948) 21.798 12.269 ( 0.000 -3.623 -4.181) 5.533 12.595 ( -0.000 13.514 3.685) 14.008======================= Grid point 2 (3/115) =======================q-point: ( 0.00 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.381 ( -0.000 1.281 -8.000) 8.101 1.381 ( 0.000 -1.281 8.000) 8.101 1.466 ( -0.000 3.341 -3.466) 4.814 1.466 ( 0.000 -3.341 3.466) 4.814 1.758 ( 0.000 -1.929 -1.660) 2.545 1.758 ( -0.000 1.929 1.660) 2.545 3.719 ( 0.000 -6.459 -2.335) 6.868 3.719 ( -0.000 6.459 2.335) 6.868 4.403 ( 0.000 -9.034 -1.294) 9.126 4.403 ( -0.000 9.034 1.294) 9.126 4.974 ( 0.000 -5.487 -19.727) 20.475 4.974 ( -0.000 5.487 19.727) 20.475 5.763 ( 0.000 -13.049 1.194) 13.103 5.763 ( -0.000 13.049 -1.194) 13.103 7.079 ( 0.000 -1.131 0.673) 1.316 7.079 ( -0.000 1.131 -0.673) 1.316 7.555 ( -0.000 7.351 -5.011) 8.897 7.555 ( 0.000 -7.351 5.011) 8.897 7.938 ( 0.000 -6.673 -1.061) 6.757 7.938 ( -0.000 6.673 1.061) 6.757 8.669 ( 0.000 -3.586 0.186) 3.590 8.669 ( -0.000 3.586 -0.186) 3.590 9.324 ( 0.000 -7.150 -0.461) 7.165 9.324 ( -0.000 7.150 0.461) 7.165 9.510 ( -0.000 2.497 -13.448) 13.677 9.510 ( 0.000 -2.497 13.448) 13.677 10.273 ( -0.000 5.315 -8.701) 10.196 10.273 ( 0.000 -5.315 8.701) 10.196 10.903 ( -0.000 0.250 -1.171) 1.197 10.903 ( 0.000 -0.250 1.171) 1.197 11.046 ( -0.000 2.106 -6.214) 6.561 11.046 ( 0.000 -2.106 6.214) 6.561 11.729 ( 0.000 -2.020 -8.840) 9.068 11.729 ( -0.000 2.020 8.840) 9.068 12.342 ( 0.000 -23.177 -5.908) 23.919 12.342 ( -0.000 23.177 5.908) 23.919======================= Grid point 5 (4/115) =======================q-point: (-0.01 -0.12 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( -12.570 -0.000 -13.157) 18.197 0.661 ( -20.233 -0.000 -11.338) 23.193 0.949 ( -19.117 -0.000 -18.689) 26.735 1.741 ( 0.693 0.000 2.918) 2.999 1.834 ( 0.139 0.000 0.679) 0.693 1.838 ( 0.297 0.000 1.132) 1.171 2.949 ( -0.818 0.000 -17.445) 17.464 3.623 ( -0.259 -0.000 -3.598) 3.607 3.905 ( 7.617 0.000 6.701) 10.145 4.763 ( 2.066 0.000 11.683) 11.864 4.998 ( -3.122 -0.000 -5.477) 6.304 5.470 ( 1.601 0.000 -14.009) 14.100 5.594 ( 8.911 0.000 10.688) 13.915 6.026 ( -0.155 -0.000 6.676) 6.678 7.120 ( -11.485 -0.000 0.403) 11.492 7.137 ( 1.144 0.000 0.071) 1.146 7.448 ( -9.330 -0.000 1.752) 9.493 7.901 ( -1.030 -0.000 0.901) 1.368 8.088 ( -4.846 -0.000 -3.588) 6.030 8.386 ( -4.256 -0.000 -7.949) 9.017 8.572 ( 6.942 0.000 3.474) 7.763 8.731 ( -27.673 -0.000 24.019) 36.643 8.900 ( 2.643 0.000 0.114) 2.645 9.062 ( -7.543 -0.000 -0.126) 7.544 9.269 ( -3.492 -0.000 -3.176) 4.720 9.636 ( -0.869 -0.000 -3.172) 3.288 10.424 ( 3.702 0.000 6.824) 7.763 10.685 ( -0.505 -0.000 -0.100) 0.515 10.740 ( 6.864 0.000 -10.667) 12.685 10.803 ( 5.029 0.000 4.373) 6.664 10.911 ( 6.613 0.000 0.589) 6.640 11.064 ( 7.080 0.000 -7.973) 10.663 11.461 ( 2.825 0.000 3.307) 4.350 11.671 ( -7.943 -0.000 5.111) 9.445 12.277 ( 2.161 0.000 2.358) 3.198 12.465 ( 12.781 0.000 -5.747) 14.014======================= Grid point 6 (5/115) =======================q-point: (-0.01 0.13 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.680 ( -9.926 -9.927 10.268) 17.392 0.735 ( -6.839 -11.627 11.099) 17.468 1.203 ( -12.670 -14.742 9.234) 21.520 1.735 ( 0.679 0.452 -2.932) 3.044 1.821 ( 0.864 0.803 -0.778) 1.413 1.864 ( -0.282 -2.144 -1.138) 2.443 2.927 ( -1.500 1.876 17.443) 17.608 3.612 ( 0.642 0.781 3.164) 3.322 3.981 ( 3.697 -6.595 -6.939) 10.262 4.657 ( 2.812 8.688 -10.723) 14.084 4.976 ( -2.295 2.088 7.210) 7.850 5.361 ( 0.992 8.086 11.073) 13.747 5.607 ( 5.937 -0.638 -8.186) 10.132 6.126 ( 1.598 -7.918 -6.957) 10.660 7.091 ( 0.146 2.933 0.162) 2.941 7.159 ( -9.958 -2.306 -0.099) 10.222 7.465 ( -10.227 -1.107 -1.331) 10.372 7.873 ( -1.191 2.281 -1.356) 2.908 8.054 ( -5.466 5.974 0.655) 8.124 8.258 ( -1.972 4.338 9.949) 11.031 8.328 ( -16.954 11.913 -1.871) 20.805 8.891 ( 2.081 0.171 -0.555) 2.161 8.914 ( 2.557 -4.924 -6.508) 8.552 9.201 ( -3.406 4.090 3.825) 6.554 9.382 ( -1.961 -18.182 -11.511) 21.608 9.709 ( 0.002 -5.916 2.948) 6.609 10.364 ( 2.659 4.139 -6.672) 8.289 10.596 ( 2.987 5.284 11.301) 12.828 10.735 ( 4.236 3.083 -3.801) 6.472 10.803 ( 2.051 -1.826 1.660) 3.209 10.923 ( 5.856 -0.129 1.329) 6.006 11.173 ( 4.782 -8.365 3.593) 10.284 11.437 ( 1.916 1.730 -3.100) 4.034 11.883 ( -1.718 -15.483 -4.047) 16.095 12.272 ( 5.182 -0.653 -1.461) 5.424 12.486 ( 7.004 -1.948 -4.616) 8.612======================= Grid point 7 (6/115) =======================q-point: (-0.01 0.38 -0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.223 ( -1.859 -2.914 8.449) 9.129 1.349 ( 0.580 -6.786 6.631) 9.505 1.502 ( 0.059 -0.368 -0.626) 0.728 1.530 ( 0.328 -0.236 -6.470) 6.483 1.751 ( 0.738 1.171 -1.170) 1.812 1.809 ( 0.216 -1.569 -3.462) 3.807 3.602 ( 7.913 5.017 2.788) 9.775 3.759 ( 3.234 -5.337 -2.869) 6.868 4.005 ( 4.917 4.381 19.172) 20.271 4.403 ( -6.264 2.199 5.147) 8.401 4.898 ( -1.534 -0.099 -4.642) 4.890 5.404 ( -0.579 3.375 -8.229) 8.913 5.651 ( 1.806 -8.910 3.713) 9.820 5.828 ( -2.878 1.579 -5.933) 6.781 7.096 ( -2.509 1.977 2.001) 3.769 7.173 ( -6.881 -2.656 -1.743) 7.579 7.511 ( -5.714 -4.308 3.252) 7.860 7.685 ( -3.256 6.204 -4.536) 8.347 7.959 ( -6.020 6.876 2.355) 9.438 8.035 ( -7.260 1.617 -1.696) 7.629 8.647 ( -0.225 -1.614 3.001) 3.415 8.701 ( -1.887 3.291 -1.392) 4.041 9.119 ( 2.406 -2.500 11.408) 11.924 9.318 ( -3.347 4.223 4.229) 6.850 9.496 ( -2.482 -13.469 -4.548) 14.431 9.804 ( 1.176 1.036 -15.073) 15.155 10.110 ( 0.340 -5.463 7.626) 9.387 10.451 ( -0.442 3.483 -7.686) 8.450 10.833 ( 2.122 1.604 4.640) 5.348 10.893 ( -0.219 0.183 1.882) 1.904 10.965 ( 1.615 -0.944 1.060) 2.151 11.189 ( -0.896 1.203 -6.705) 6.871 11.504 ( 5.196 -0.346 7.830) 9.404 11.863 ( 3.689 -3.258 -8.879) 10.152 12.146 ( 10.514 17.197 1.984) 20.254 12.375 ( 9.279 -20.455 -7.228) 23.595======================= Grid point 8 (7/115) =======================q-point: (-0.01 -0.37 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( -2.756 5.358 -11.313) 12.818 1.192 ( -3.270 1.070 -10.828) 11.362 1.462 ( -1.739 2.851 -2.922) 4.438 1.539 ( 0.370 -0.755 6.012) 6.071 1.761 ( 0.465 0.127 2.241) 2.292 1.797 ( -0.717 -0.039 1.161) 1.365 3.619 ( 7.836 3.674 6.285) 10.696 3.701 ( 8.244 -1.463 -7.100) 10.978 4.162 ( 2.298 -8.577 -16.361) 18.615 4.438 ( -10.608 0.306 -12.622) 16.491 4.892 ( 9.553 -0.431 15.403) 18.130 5.383 ( -3.178 7.028 4.618) 8.990 5.489 ( -5.766 1.511 8.196) 10.134 5.932 ( 1.494 -5.317 -5.884) 8.071 7.121 ( -6.852 1.449 0.860) 7.057 7.151 ( -1.549 -2.179 -2.131) 3.419 7.395 ( -6.344 5.128 0.762) 8.193 7.776 ( -3.089 -2.075 3.491) 5.102 8.072 ( -9.434 -5.261 4.610) 11.744 8.172 ( -6.191 -6.781 2.271) 9.458 8.538 ( 1.437 7.568 0.640) 7.729 8.769 ( -1.730 -2.363 1.597) 3.336 9.067 ( 0.287 2.676 -14.546) 14.793 9.258 ( -2.186 6.122 -2.535) 6.977 9.431 ( -3.354 -4.750 -6.389) 8.639 9.842 ( 0.025 -2.907 11.266) 11.635 9.998 ( -0.161 4.250 -4.953) 6.529 10.515 ( 1.209 -2.064 6.743) 7.155 10.833 ( 1.785 1.010 -2.342) 3.113 10.880 ( 0.547 1.689 -1.075) 2.076 10.939 ( -0.168 1.013 -1.627) 1.924 11.213 ( 1.715 -0.709 6.709) 6.961 11.473 ( 5.154 1.603 -9.648) 11.055 11.597 ( 1.103 17.408 7.824) 19.117 12.100 ( 6.215 2.602 7.056) 9.756 12.555 ( 14.282 -14.890 -6.308) 21.575======================= Grid point 9 (8/115) =======================q-point: (-0.01 -0.24 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( -7.681 -0.000 -9.598) 12.293 1.194 ( -13.238 -0.000 -7.944) 15.438 1.420 ( -7.360 -0.000 -4.217) 8.482 1.644 ( 0.844 0.000 4.779) 4.853 1.800 ( 0.577 0.000 1.629) 1.728 1.815 ( 0.133 0.000 0.692) 0.704 3.259 ( 8.139 0.000 -13.961) 16.160 3.559 ( 9.994 0.000 9.304) 13.654 3.907 ( -6.346 -0.000 -20.486) 21.446 4.502 ( 2.989 0.000 8.373) 8.891 5.155 ( 5.062 0.000 16.355) 17.120 5.191 ( -2.982 -0.000 -6.732) 7.362 5.687 ( 3.216 0.000 -11.402) 11.847 5.900 ( -1.917 -0.000 8.052) 8.277 7.125 ( 1.119 0.000 -1.849) 2.162 7.347 ( -14.276 -0.000 2.919) 14.571 7.586 ( -10.057 -0.000 3.717) 10.722 7.960 ( -7.965 -0.000 1.548) 8.114 8.347 ( 8.587 0.000 3.133) 9.141 8.363 ( -12.149 -0.000 -6.045) 13.569 8.654 ( -9.008 -0.000 -3.630) 9.712 8.805 ( -10.759 -0.000 3.896) 11.443 8.836 ( 2.978 0.000 0.132) 2.981 9.230 ( -8.292 -0.000 -0.314) 8.298 9.433 ( -4.070 -0.000 -4.664) 6.190 9.779 ( -2.027 -0.000 -8.197) 8.443 10.153 ( 3.360 0.000 12.039) 12.499 10.553 ( 7.913 0.000 4.178) 8.948 10.762 ( -0.139 0.000 -2.831) 2.834 10.774 ( 5.963 0.000 -0.050) 5.963 10.835 ( 3.095 0.000 -8.162) 8.729 11.011 ( 14.689 0.000 -7.656) 16.564 11.326 ( 2.937 0.000 2.851) 4.093 11.671 ( -7.355 -0.000 10.829) 13.091 12.112 ( 5.311 0.000 7.204) 8.951 12.255 ( 15.311 0.000 -0.728) 15.328======================= Grid point 10 (9/115) =======================q-point: (-0.01 0.01 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( -13.965 -8.668 -0.000) 16.437 0.906 ( -20.689 1.308 -0.000) 20.730 1.381 ( -11.157 -7.590 -0.000) 13.494 1.747 ( 1.086 0.419 0.000) 1.164 1.812 ( 0.818 1.831 0.000) 2.005 1.877 ( 0.045 -3.579 -0.000) 3.579 2.830 ( -5.387 0.343 -0.000) 5.397 3.517 ( 6.402 2.408 0.000) 6.839 3.981 ( 2.831 -12.649 -0.000) 12.962 4.640 ( 11.370 8.218 0.000) 14.029 4.947 ( -4.533 9.669 0.000) 10.679 5.303 ( -6.320 0.557 -0.000) 6.345 5.593 ( 4.163 -1.447 -0.000) 4.407 6.060 ( 7.417 -6.923 -0.000) 10.146 7.059 ( 1.912 3.508 0.000) 3.995 7.438 ( -15.022 -0.316 -0.000) 15.025 7.720 ( -9.797 -3.209 -0.000) 10.309 7.947 ( -7.159 2.728 0.000) 7.661 8.185 ( -6.923 -2.411 -0.000) 7.331 8.220 ( -7.550 10.492 0.000) 12.926 8.581 ( -2.972 0.649 -0.000) 3.042 8.847 ( 2.821 -0.857 -0.000) 2.948 9.013 ( -4.115 5.666 0.000) 7.002 9.249 ( -5.921 5.434 0.000) 8.037 9.493 ( 2.919 -5.707 -0.000) 6.410 9.652 ( 1.831 -4.107 -0.000) 4.496 10.346 ( 2.468 1.400 0.000) 2.837 10.362 ( 4.397 2.751 0.000) 5.187 10.655 ( 7.423 2.732 0.000) 7.910 10.706 ( 12.369 -0.406 0.000) 12.375 10.772 ( -0.552 -4.698 -0.000) 4.730 11.021 ( 7.832 -13.542 -0.000) 15.644 11.411 ( 3.767 0.092 0.000) 3.768 11.969 ( -3.061 -5.842 -0.000) 6.596 12.225 ( 2.200 1.900 0.000) 2.907 12.466 ( 3.945 -4.924 -0.000) 6.309======================= Grid point 11 (10/115) =======================q-point: (-0.01 0.26 -0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.161 ( -6.040 -4.198 4.844) 8.808 1.224 ( -3.271 -8.346 6.702) 11.192 1.508 ( -0.297 -1.243 -0.153) 1.287 1.630 ( 0.841 0.325 -4.783) 4.867 1.751 ( 1.684 0.538 -1.204) 2.139 1.890 ( -1.062 -2.532 -3.635) 4.556 3.293 ( 2.625 -1.489 13.989) 14.311 3.533 ( 5.882 4.537 6.765) 10.048 3.900 ( 7.504 0.878 -10.008) 12.539 4.441 ( -5.386 1.678 4.869) 7.452 5.065 ( -0.055 -1.474 -9.572) 9.685 5.217 ( 0.970 7.607 12.746) 14.875 5.657 ( -3.488 -7.300 2.448) 8.453 6.053 ( 2.696 -2.937 -9.897) 10.670 7.050 ( 0.569 1.384 3.655) 3.950 7.370 ( -8.541 0.954 -1.769) 8.774 7.699 ( -12.404 -2.424 -2.292) 12.844 7.838 ( -5.784 4.069 -2.619) 7.541 8.095 ( -11.794 5.677 2.755) 13.376 8.282 ( -14.299 9.774 -2.073) 17.444 8.528 ( -1.374 -2.159 9.311) 9.656 8.775 ( -2.538 4.846 -1.071) 5.574 8.972 ( 1.719 -8.755 -0.946) 8.972 9.297 ( -3.940 3.154 4.536) 6.785 9.587 ( -0.522 -7.996 0.086) 8.013 9.926 ( 2.680 -5.396 6.783) 9.072 10.057 ( 2.650 2.264 -11.433) 11.953 10.526 ( 4.195 1.902 -0.216) 4.611 10.662 ( 0.686 3.146 7.006) 7.710 10.796 ( 8.568 -0.319 2.341) 8.888 10.893 ( 0.071 -1.443 2.336) 2.746 11.275 ( 5.798 -2.095 2.252) 6.563 11.322 ( 1.985 -4.254 -5.520) 7.246 11.934 ( 8.008 -0.240 -6.567) 10.359 11.994 ( 5.786 2.331 -8.629) 10.648 12.323 ( 12.166 -11.131 -9.853) 19.209======================= Grid point 12 (11/115) =======================q-point: (-0.01 -0.49 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( -0.228 1.323 -4.460) 4.657 1.406 ( -0.322 0.675 0.534) 0.919 1.462 ( -2.693 -2.092 -1.675) 3.799 1.500 ( -0.054 -0.849 -0.009) 0.851 1.736 ( -0.941 -0.574 0.483) 1.203 1.809 ( -0.057 -3.293 -1.963) 3.834 3.320 ( 9.841 7.776 4.504) 13.327 3.634 ( 11.394 -2.444 -5.907) 13.064 4.247 ( 2.530 -1.476 3.842) 4.831 4.341 ( 3.345 -2.027 10.854) 11.537 5.083 ( -4.577 0.066 -17.945) 18.520 5.310 ( -4.210 -3.945 6.327) 8.562 5.507 ( -4.299 10.533 2.101) 11.569 5.968 ( 2.434 -6.908 -2.698) 7.806 7.198 ( -6.491 0.994 3.411) 7.400 7.312 ( -4.779 -2.492 -4.756) 7.188 7.533 ( -7.006 6.463 -0.504) 9.545 7.812 ( -9.251 -2.472 3.904) 10.341 8.184 ( -4.930 -1.116 2.707) 5.734 8.228 ( -15.048 -2.970 6.213) 16.549 8.590 ( -6.791 5.013 -1.399) 8.557 8.796 ( -1.576 -2.496 0.323) 2.970 9.301 ( -2.205 1.878 0.202) 2.903 9.415 ( 1.102 -0.415 -11.176) 11.238 9.443 ( -0.524 1.450 6.979) 7.147 9.702 ( -2.665 -6.675 -2.723) 7.686 10.226 ( -1.578 2.074 -10.828) 11.137 10.323 ( 4.846 -1.853 7.218) 8.889 10.807 ( 0.382 3.594 1.641) 3.969 10.833 ( 5.008 1.114 1.261) 5.283 11.014 ( -1.954 2.021 0.167) 2.816 11.131 ( -1.177 -2.291 -2.661) 3.703 11.391 ( 4.774 10.474 5.745) 12.865 11.543 ( 8.819 1.783 -10.283) 13.663 11.771 ( 10.016 1.025 7.024) 12.276 12.311 ( 23.279 -12.664 -6.822) 27.365======================= Grid point 13 (12/115) =======================q-point: (-0.02 -0.35 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.242 ( -3.271 -0.000 -5.905) 6.750 1.433 ( -2.466 -0.000 -0.331) 2.488 1.513 ( -0.853 -0.000 0.336) 0.917 1.546 ( 0.153 -0.000 3.245) 3.249 1.754 ( 1.594 0.000 0.684) 1.735 1.813 ( 0.933 0.000 -1.094) 1.437 3.216 ( 4.307 0.000 9.027) 10.002 3.260 ( 10.429 0.000 -7.388) 12.781 4.340 ( 3.760 0.000 0.947) 3.877 4.351 ( 2.125 0.000 -8.122) 8.395 4.935 ( -6.576 -0.000 -0.546) 6.598 5.335 ( -2.915 -0.000 -0.340) 2.935 5.782 ( 5.874 0.000 -7.540) 9.558 5.783 ( -3.847 -0.000 9.112) 9.891 7.207 ( -0.826 -0.000 -7.441) 7.487 7.514 ( -10.907 -0.000 6.568) 12.732 7.695 ( -8.023 -0.000 2.980) 8.559 8.134 ( 8.563 0.000 1.197) 8.646 8.141 ( -13.457 -0.000 1.787) 13.575 8.709 ( -14.695 -0.000 -0.573) 14.706 8.780 ( 5.175 0.000 -1.618) 5.422 8.867 ( -19.412 -0.000 4.999) 20.045 9.088 ( -4.409 -0.000 -14.852) 15.493 9.329 ( -1.554 -0.000 2.851) 3.247 9.552 ( -0.289 -0.000 -1.713) 1.737 9.914 ( -4.654 -0.000 10.052) 11.077 10.004 ( 0.282 0.000 -11.179) 11.182 10.272 ( 11.466 0.000 5.425) 12.685 10.692 ( 4.954 0.000 -2.246) 5.439 10.722 ( 9.642 0.000 0.513) 9.656 10.943 ( 1.576 0.000 -7.449) 7.614 10.961 ( 3.909 0.000 -11.373) 12.026 11.258 ( 3.922 0.000 -1.555) 4.219 11.509 ( -3.302 -0.000 15.411) 15.761 11.804 ( 6.151 0.000 10.565) 12.225 11.922 ( 16.298 0.000 1.924) 16.411======================= Grid point 14 (13/115) =======================q-point: (-0.02 -0.10 -0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.121 ( -9.808 -4.495 -1.579) 10.904 1.296 ( -12.643 3.302 -2.893) 13.383 1.524 ( -3.348 -0.356 0.342) 3.384 1.696 ( 1.074 0.226 2.821) 3.027 1.795 ( 0.129 1.801 0.718) 1.943 1.861 ( 0.340 -5.674 1.182) 5.805 3.020 ( -2.655 -2.008 -5.000) 6.007 3.395 ( 6.188 6.688 -3.312) 9.694 3.911 ( 1.247 -8.348 2.598) 8.831 4.395 ( 11.273 4.640 -2.157) 12.380 5.121 ( -5.322 2.199 -5.862) 8.217 5.327 ( -1.180 2.250 11.425) 11.704 5.585 ( -5.035 -3.516 -3.013) 6.841 5.956 ( 5.001 -3.426 -2.411) 6.524 7.029 ( 1.688 3.045 -0.861) 3.586 7.659 ( -9.848 3.164 3.226) 10.835 7.810 ( -2.961 -2.963 0.552) 4.225 8.123 ( -8.190 2.297 -1.268) 8.600 8.270 ( 3.573 -4.544 1.900) 6.085 8.496 ( -16.086 0.704 -5.586) 17.043 8.638 ( -6.028 2.412 -2.049) 6.808 8.795 ( 1.587 -4.051 -0.338) 4.363 9.044 ( -8.264 8.889 6.005) 13.541 9.394 ( -3.638 3.202 -3.161) 5.786 9.480 ( -0.689 -3.459 -0.440) 3.554 9.660 ( 3.664 -0.642 -5.515) 6.652 10.205 ( 6.042 1.924 4.098) 7.550 10.387 ( 6.692 3.392 -6.690) 10.052 10.489 ( 8.567 -1.825 -4.503) 9.849 10.555 ( 4.338 0.233 -0.492) 4.372 10.806 ( -1.753 -5.955 -0.950) 6.280 10.866 ( 6.544 -11.757 0.537) 13.466 11.307 ( 4.412 -0.641 1.970) 4.874 11.972 ( -2.071 -0.235 5.406) 5.794 12.124 ( 2.637 2.394 5.984) 6.964 12.290 ( 3.105 -0.506 10.263) 10.734======================= Grid point 15 (14/115) =======================q-point: (-0.02 0.15 -0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.238 ( -5.888 -5.053 0.617) 7.783 1.267 ( -10.520 -1.899 2.989) 11.100 1.528 ( -0.791 -0.303 -0.865) 1.211 1.689 ( 0.749 0.472 -2.679) 2.821 1.750 ( 0.088 1.831 -0.784) 1.994 1.983 ( -1.678 -4.034 -2.636) 5.102 3.106 ( -5.930 -5.577 7.155) 10.838 3.311 ( 9.609 0.885 0.951) 9.696 3.948 ( 6.691 4.930 -8.277) 11.730 4.271 ( 7.992 6.482 8.957) 13.642 5.111 ( -9.636 -2.122 6.888) 12.033 5.299 ( -2.143 0.617 -12.455) 12.653 5.666 ( -4.687 -3.677 4.639) 7.551 6.039 ( 8.019 -3.568 -0.228) 8.781 6.977 ( 1.150 0.906 1.336) 1.982 7.556 ( -7.123 6.550 -1.275) 9.761 7.860 ( -1.850 -0.715 -1.293) 2.367 8.099 ( -9.872 -0.367 0.699) 9.903 8.234 ( -7.829 5.161 -0.827) 9.414 8.470 ( -10.081 1.793 4.998) 11.394 8.614 ( -12.725 3.755 -0.372) 13.272 8.851 ( -4.611 -0.237 -0.117) 4.619 8.997 ( 1.292 -7.682 -4.163) 8.832 9.309 ( -5.016 3.380 2.794) 6.663 9.515 ( 2.110 -0.011 4.456) 4.930 9.690 ( 8.841 -1.905 5.076) 10.371 10.143 ( 4.836 3.391 -4.359) 7.340 10.316 ( 4.686 2.950 6.827) 8.791 10.524 ( 10.352 -1.372 3.269) 10.942 10.603 ( 0.519 -3.594 -0.525) 3.669 10.907 ( -3.177 -3.383 0.387) 4.657 11.130 ( 7.984 -6.615 -1.187) 10.436 11.341 ( 5.571 -4.516 -3.310) 7.898 11.972 ( 1.271 -0.889 -5.939) 6.138 12.088 ( 2.525 0.661 -6.076) 6.613 12.315 ( 8.801 -1.541 -9.123) 12.770======================= Grid point 16 (15/115) =======================q-point: (-0.02 0.40 -0.73)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.343 ( -1.275 -1.170 1.878) 2.554 1.458 ( -1.017 -1.057 0.331) 1.504 1.507 ( 0.192 0.470 -3.837) 3.871 1.511 ( 0.296 -0.559 -0.345) 0.720 1.720 ( 1.641 -1.892 0.327) 2.525 1.881 ( 0.317 -0.910 -3.462) 3.594 3.117 ( 6.441 6.535 -0.554) 9.193 3.528 ( 10.216 0.213 -5.474) 11.592 3.874 ( -2.744 -4.850 16.780) 17.682 4.433 ( -0.018 2.794 -5.153) 5.861 5.042 ( 2.145 -3.625 7.843) 8.902 5.396 ( -5.452 1.960 5.183) 7.774 5.679 ( 1.687 2.398 -13.530) 13.844 5.979 ( 0.452 -4.054 -1.245) 4.265 7.181 ( -2.275 -1.142 7.677) 8.088 7.460 ( -5.785 -2.186 -0.451) 6.200 7.711 ( -5.511 6.726 -5.358) 10.214 7.947 ( -5.950 -3.973 -0.131) 7.155 8.271 ( -10.129 8.035 0.978) 12.965 8.498 ( -15.924 -4.014 2.911) 16.678 8.730 ( -5.527 1.460 5.103) 7.664 8.830 ( -10.122 0.782 -0.228) 10.155 9.180 ( 0.843 -5.920 4.280) 7.354 9.378 ( -5.015 3.053 4.864) 7.625 9.715 ( -0.293 2.989 -12.156) 12.521 9.756 ( 1.094 -4.149 1.139) 4.440 10.011 ( 12.567 -0.851 7.555) 14.687 10.378 ( 3.891 0.848 -5.086) 6.460 10.663 ( 6.356 2.323 2.746) 7.303 10.779 ( -2.774 0.459 5.492) 6.170 11.003 ( -1.763 -0.861 2.559) 3.224 11.180 ( 5.222 3.037 1.656) 6.264 11.204 ( 8.301 1.407 0.034) 8.419 11.547 ( 2.935 -0.120 -14.255) 14.555 11.712 ( 3.904 -1.932 -10.173) 11.066 11.992 ( 21.815 -6.642 -8.312) 24.272======================= Grid point 17 (16/115) =======================q-point: (-0.03 -0.47 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( -1.462 -0.000 -4.220) 4.466 1.404 ( 0.559 0.000 3.050) 3.100 1.499 ( 0.572 0.000 0.516) 0.770 1.503 ( 0.624 0.000 0.108) 0.634 1.734 ( -0.350 -0.000 -0.507) 0.616 1.776 ( 3.695 0.000 0.060) 3.695 3.074 ( -4.179 -0.000 5.644) 7.022 3.206 ( 8.851 0.000 -6.725) 11.116 4.263 ( -2.485 -0.000 8.391) 8.751 4.318 ( 2.804 0.000 -4.637) 5.419 5.258 ( -1.189 -0.000 -14.686) 14.734 5.264 ( -0.446 -0.000 10.436) 10.446 5.689 ( -5.972 -0.000 9.463) 11.190 5.813 ( 6.658 0.000 -8.565) 10.848 7.442 ( -1.874 -0.000 -11.924) 12.070 7.450 ( -1.576 -0.000 11.392) 11.501 7.796 ( -9.416 -0.000 3.165) 9.933 7.969 ( 7.987 0.000 -0.715) 8.019 8.405 ( -14.138 -0.000 -0.351) 14.143 8.643 ( 10.081 0.000 1.250) 10.158 9.005 ( -13.633 -0.000 -1.400) 13.704 9.184 ( 6.215 0.000 3.693) 7.229 9.190 ( -19.344 -0.000 1.968) 19.444 9.486 ( 8.682 0.000 1.133) 8.756 9.509 ( -10.647 -0.000 -11.384) 15.587 9.796 ( 14.413 0.000 5.469) 15.415 9.979 ( -8.032 -0.000 10.835) 13.488 10.160 ( 6.144 0.000 -10.187) 11.896 10.569 ( 2.137 0.000 1.026) 2.371 10.643 ( 8.226 0.000 -4.557) 9.404 11.080 ( -2.385 -0.000 -4.734) 5.301 11.143 ( 4.955 0.000 6.004) 7.784 11.216 ( -0.240 0.000 -16.104) 16.106 11.220 ( 0.158 -0.000 15.136) 15.137 11.592 ( 1.325 0.000 -0.089) 1.328 11.638 ( 7.999 0.000 -0.549) 8.018======================= Grid point 18 (17/115) =======================q-point: (-0.03 -0.22 -0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.290 ( -4.547 -2.068 -1.349) 5.174 1.469 ( -2.413 0.871 -0.925) 2.727 1.529 ( 0.142 0.903 1.453) 1.717 1.603 ( 0.619 -0.090 4.434) 4.478 1.756 ( 2.618 -0.985 0.719) 2.888 1.844 ( -2.069 -5.447 1.854) 6.114 3.025 ( 1.647 1.376 0.304) 2.168 3.421 ( -1.066 -3.007 1.269) 3.433 3.842 ( 3.298 12.157 -2.004) 12.755 4.401 ( 6.057 -8.199 -14.071) 17.375 5.034 ( -1.499 6.017 14.845) 16.088 5.362 ( -1.565 -3.990 -8.449) 9.474 5.703 ( -4.243 -0.202 2.834) 5.106 5.955 ( -0.767 -1.789 -0.552) 2.023 7.054 ( 0.531 2.297 -4.687) 5.246 7.688 ( -0.529 5.529 3.741) 6.697 7.842 ( -0.953 -0.703 -0.050) 1.185 8.126 ( 2.544 -9.714 4.932) 11.188 8.310 ( -4.807 1.356 -4.992) 7.062 8.643 ( 4.809 -1.357 -0.509) 5.022 8.846 ( -7.721 7.645 -2.394) 11.126 9.081 ( -19.639 -1.017 -6.423) 20.687 9.179 ( -12.587 2.867 0.329) 12.913 9.364 ( 11.680 -0.304 -0.660) 11.703 9.464 ( 8.038 -3.221 -3.034) 9.175 9.718 ( 4.319 3.191 -8.020) 9.652 10.019 ( 5.867 -2.434 3.727) 7.364 10.303 ( 2.431 1.236 0.653) 2.804 10.534 ( -0.894 -0.872 -1.234) 1.756 10.570 ( 2.525 0.462 -9.219) 9.570 10.811 ( -4.328 -6.721 0.217) 7.997 10.889 ( -3.925 -4.958 -1.489) 6.497 11.183 ( 4.843 -0.137 0.727) 4.899 11.831 ( -0.778 1.105 10.986) 11.068 11.891 ( 2.446 3.036 11.397) 12.045 11.966 ( 2.517 1.954 15.460) 15.785======================= Grid point 19 (18/115) =======================q-point: (-0.03 0.03 -0.47)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 167Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( -2.294 -1.755 -0.000) 2.888 1.403 ( -4.207 -0.093 -0.000) 4.208 1.569 ( -1.559 0.504 0.000) 1.638 1.707 ( 0.280 0.196 0.000) 0.341 1.777 ( -1.434 1.802 0.000) 2.303 2.039 ( -0.877 -2.057 -0.000) 2.236 3.128 ( 6.345 -1.967 -0.000) 6.643 3.188 ( -5.732 -3.494 -0.000) 6.713 3.961 ( 6.449 6.121 0.000) 8.891 3.971 ( 2.301 1.704 0.000) 2.863 5.187 ( -3.724 -1.765 -0.000) 4.121 5.629 ( -1.751 -0.725 -0.000) 1.895 5.630 ( -9.081 0.862 -0.000) 9.121 5.829 ( 9.921 -2.931 -0.000) 10.345 6.952 ( 0.397 0.299 0.000) 0.497 7.676 ( -3.014 3.947 0.000) 4.966 7.892 ( -0.464 -0.258 -0.000) 0.531 8.136 ( -0.921 -0.702 -0.000) 1.158 8.416 ( -4.995 5.646 0.000) 7.539 8.612 ( -4.898 2.716 0.000) 5.600 8.666 ( 2.873 -8.581 -0.000) 9.049 9.039 ( -14.109 -3.763 -0.000) 14.602 9.132 ( -9.033 2.456 0.000) 9.361 9.357 ( 1.877 -0.286 0.000) 1.898 9.370 ( 6.637 1.061 0.000) 6.721 9.425 ( 8.809 2.786 0.000) 9.240 10.112 ( 1.489 1.878 0.000) 2.397 10.165 ( 2.995 1.130 0.000) 3.201 10.343 ( 3.619 -1.450 -0.000) 3.899 10.617 ( -0.289 -1.882 -0.000) 1.904 10.937 ( 1.187 -2.826 -0.000) 3.065 11.061 ( -1.147 -3.388 -0.000) 3.577 11.253 ( 5.801 -1.368 0.000) 5.960 12.053 ( -2.232 -0.137 -0.000) 2.237 12.102 ( 2.585 0.462 0.000) 2.626 12.300 ( 2.954 0.801 0.000) 3.061======================= Grid point 20 (19/115) =======================q-point: (-0.03 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.341 ( 0.630 0.005 0.294) 0.696 1.487 ( -2.541 -1.448 1.159) 3.146 1.507 ( 0.279 -0.501 -1.433) 1.544 1.596 ( -0.173 0.808 -4.417) 4.494 1.707 ( -1.076 0.609 -0.419) 1.305 1.900 ( 3.212 5.261 -2.356) 6.599 3.061 ( 4.709 -0.724 -3.774) 6.078 3.468 ( 2.850 0.587 -0.345) 2.930 3.760 ( -4.888 -9.164 2.678) 10.726 4.323 ( -0.860 8.139 15.065) 17.145 5.058 ( 0.672 -5.106 -12.401) 13.428 5.352 ( -2.699 3.962 6.684) 8.225 5.797 ( 5.359 -2.061 -5.182) 7.735 5.975 ( 0.739 0.502 1.714) 1.933 7.051 ( 0.088 -2.145 5.237) 5.660 7.599 ( -8.200 -1.480 0.052) 8.332 7.843 ( -0.583 1.471 -1.078) 1.915 8.091 ( -2.322 6.219 -5.754) 8.785 8.359 ( -0.814 -2.158 6.911) 7.286 8.526 ( -5.413 5.337 0.646) 7.629 8.977 ( -1.048 -9.395 0.725) 9.481 9.031 ( -17.288 -0.082 -0.709) 17.302 9.190 ( -11.638 -0.008 2.022) 11.812 9.324 ( 2.745 0.698 3.636) 4.609 9.533 ( 19.463 0.814 6.912) 20.670 9.655 ( -1.288 -1.566 6.936) 7.226 9.922 ( -2.643 4.250 -5.861) 7.707 10.305 ( 2.793 1.506 4.109) 5.192 10.509 ( 1.257 0.840 4.867) 5.096 10.662 ( 4.379 -4.396 2.106) 6.552 10.928 ( 6.327 5.154 2.202) 8.452 11.074 ( -0.144 1.171 2.616) 2.870 11.103 ( 10.927 -0.793 -8.740) 14.015 11.844 ( 0.018 -2.449 -12.196) 12.440 11.876 ( 1.606 -2.616 -10.427) 10.870 11.956 ( 2.734 -1.208 -14.436) 14.742======================= Grid point 21 (20/115) =======================q-point: (-0.03 0.41 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( 3.213 0.000 3.013) 4.405 1.462 ( 0.925 0.000 -2.114) 2.308 1.515 ( -0.613 -0.000 -1.030) 1.198 1.529 ( -1.490 -0.000 -2.864) 3.229 1.726 ( -0.252 -0.000 0.295) 0.388 1.776 ( -2.354 -0.000 -0.035) 2.355 3.095 ( -6.426 -0.000 4.027) 7.584 3.218 ( 4.079 0.000 -8.132) 9.098 4.233 ( -7.019 -0.000 3.446) 7.819 4.337 ( 0.520 0.000 3.927) 3.961 5.042 ( 3.953 0.000 3.373) 5.197 5.390 ( 2.465 0.000 0.713) 2.566 5.683 ( -4.154 -0.000 1.765) 4.514 5.860 ( 4.343 0.000 -6.599) 7.900 7.224 ( 0.817 0.000 9.295) 9.331 7.660 ( 3.617 0.000 -8.854) 9.564 7.847 ( 7.709 0.000 -2.211) 8.020 7.945 ( -10.844 -0.000 1.640) 10.967 8.387 ( 11.041 0.000 1.663) 11.166 8.636 ( -9.587 -0.000 1.294) 9.674 8.975 ( 10.834 0.000 1.296) 10.912 9.218 ( 15.764 0.000 0.244) 15.766 9.273 ( -7.277 -0.000 -4.473) 8.541 9.279 ( 16.581 0.000 10.316) 19.529 9.470 ( -10.735 -0.000 2.152) 10.949 9.896 ( -10.862 -0.000 -4.560) 11.780 9.945 ( -6.139 -0.000 10.394) 12.071 10.212 ( 7.768 0.000 -11.062) 13.517 10.570 ( -0.226 -0.000 1.160) 1.182 10.584 ( -5.183 -0.000 1.874) 5.511 10.907 ( -0.459 -0.000 11.034) 11.043 10.949 ( 1.080 0.000 9.749) 9.808 11.181 ( -4.028 -0.000 0.638) 4.078 11.555 ( 1.284 0.000 -17.027) 17.076 11.715 ( -2.675 -0.000 -10.310) 10.651 11.732 ( -4.023 -0.000 -9.340) 10.170======================= Grid point 22 (21/115) =======================q-point: (-0.03 -0.34 -0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( -0.050 -0.337 -1.643) 1.678 1.488 ( 1.600 -0.479 1.858) 2.498 1.488 ( -1.029 -0.357 1.336) 1.724 1.516 ( 0.220 0.294 1.726) 1.765 1.713 ( 1.315 -0.096 -1.132) 1.738 1.848 ( -2.742 -3.036 2.740) 4.924 3.042 ( -1.347 -2.104 -1.897) 3.136 3.366 ( -6.003 -2.070 7.900) 10.136 3.929 ( 2.625 10.047 -12.685) 16.393 4.447 ( 1.985 -5.165 6.059) 8.205 4.993 ( -2.762 6.326 -9.066) 11.395 5.475 ( 2.627 -3.690 -0.883) 4.614 5.653 ( -1.079 -1.310 4.587) 4.891 5.951 ( -2.279 0.028 4.174) 4.756 7.202 ( 0.115 2.154 -9.546) 9.787 7.564 ( 3.909 4.497 4.728) 7.606 7.816 ( 4.901 -3.213 0.853) 5.922 7.989 ( -0.201 -1.970 3.757) 4.247 8.475 ( 7.768 -3.590 -2.606) 8.946 8.559 ( -2.563 -0.143 -3.714) 4.515 8.979 ( 0.732 7.922 -0.684) 7.986 9.021 ( 17.202 -0.124 1.262) 17.249 9.248 ( 10.431 -2.782 -3.863) 11.466 9.419 ( -3.544 0.091 -4.745) 5.924 9.689 ( -18.471 -1.499 -8.461) 20.372 9.757 ( 5.620 0.128 0.684) 5.663 9.789 ( 4.589 -2.065 2.822) 5.769 10.281 ( -5.916 2.926 6.465) 9.239 10.592 ( -0.614 -3.726 -3.621) 5.232 10.759 ( -5.494 -1.460 -3.503) 6.677 10.981 ( -5.907 0.729 -0.636) 5.985 11.032 ( -5.470 -3.819 -8.175) 10.552 11.134 ( 1.720 -2.113 -2.988) 4.044 11.537 ( 0.724 2.068 17.352) 17.490 11.653 ( -1.943 3.972 10.610) 11.495 11.704 ( -6.724 2.984 10.732) 13.011======================= Grid point 23 (22/115) =======================q-point: (-0.03 -0.09 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( 2.331 1.634 -0.269) 2.859 1.421 ( 3.791 0.167 -1.690) 4.154 1.548 ( 1.200 -0.576 1.877) 2.301 1.679 ( -0.292 -0.160 2.680) 2.701 1.767 ( 1.385 -1.786 0.914) 2.437 2.010 ( 0.863 1.997 2.716) 3.480 3.079 ( -5.224 3.145 3.415) 6.989 3.273 ( 2.996 0.802 -7.633) 8.239 3.851 ( -2.845 -2.671 7.809) 8.730 4.139 ( -4.238 -3.450 -13.047) 14.145 5.241 ( 2.902 1.186 -4.322) 5.339 5.347 ( 2.434 -0.124 15.519) 15.710 5.749 ( 2.976 2.288 -2.149) 4.325 5.911 ( -4.223 0.790 -5.659) 7.105 6.961 ( -0.461 -0.272 -1.243) 1.354 7.653 ( 2.639 -3.268 2.091) 4.692 7.883 ( 0.614 0.229 0.891) 1.106 8.184 ( 1.088 0.640 -4.595) 4.765 8.370 ( 4.604 -4.236 4.571) 7.749 8.606 ( 2.723 -1.797 0.012) 3.263 8.710 ( -1.292 6.175 -3.496) 7.213 9.045 ( 15.435 1.486 -0.697) 15.522 9.130 ( 11.754 -0.636 -0.661) 11.789 9.329 ( -5.677 -1.540 0.499) 5.903 9.440 ( -10.498 0.443 -3.957) 11.227 9.498 ( -3.581 -2.149 -6.859) 8.031 10.087 ( -0.774 -2.131 2.485) 3.364 10.222 ( -3.697 -0.828 -5.136) 6.382 10.394 ( -2.910 0.702 -5.111) 5.923 10.598 ( -0.125 2.248 1.874) 2.929 10.932 ( -2.060 2.915 0.205) 3.576 11.056 ( 2.722 4.401 0.574) 5.207 11.211 ( -6.673 -0.141 3.696) 7.630 11.987 ( 2.098 0.201 6.539) 6.870 12.036 ( -2.717 -0.502 6.537) 7.097 12.196 ( -3.121 -0.609 9.875) 10.374======================= Grid point 24 (23/115) =======================q-point: (-0.03 0.16 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( 5.791 2.014 0.226) 6.135 1.447 ( 3.541 -2.322 1.066) 4.367 1.562 ( 0.342 -0.461 -1.497) 1.604 1.678 ( -0.691 0.132 -2.798) 2.885 1.773 ( -2.924 1.368 -0.810) 3.328 1.874 ( 2.342 7.830 -1.072) 8.243 3.071 ( 3.482 -1.357 -4.039) 5.503 3.361 ( 2.398 -7.978 5.807) 10.154 3.869 ( -3.104 1.925 -2.710) 4.548 4.154 ( -12.137 1.476 9.142) 15.266 5.213 ( 3.407 0.816 3.240) 4.772 5.363 ( 1.665 -1.219 -14.125) 14.275 5.708 ( 7.181 1.366 1.643) 7.492 5.881 ( -2.213 1.589 6.542) 7.087 7.003 ( -0.985 -2.789 0.957) 3.109 7.746 ( -2.381 -4.996 -2.192) 5.952 7.840 ( 0.695 2.438 0.157) 2.540 8.188 ( -0.876 8.311 -0.756) 8.391 8.229 ( 1.893 1.386 2.110) 3.155 8.631 ( -3.711 1.808 0.663) 4.181 8.816 ( 10.591 -10.655 0.646) 15.038 8.981 ( 20.421 2.769 3.289) 20.869 9.193 ( 6.725 -3.644 -1.258) 7.752 9.357 ( -9.784 -0.842 -0.019) 9.820 9.410 ( -8.500 1.730 2.410) 9.003 9.568 ( -4.497 -2.950 6.681) 8.577 10.078 ( -5.949 2.792 -2.082) 6.894 10.232 ( -6.462 0.134 4.551) 7.905 10.390 ( -1.407 -0.223 6.340) 6.498 10.582 ( 4.534 -1.617 -2.124) 5.261 10.832 ( 2.603 5.731 -1.221) 6.412 10.883 ( 8.156 7.645 -0.384) 11.186 11.218 ( -4.226 0.385 -2.132) 4.749 12.007 ( 1.659 -1.209 -6.373) 6.696 12.067 ( -3.037 -1.697 -6.060) 6.987 12.245 ( -1.827 -3.113 -10.877) 11.461======================= Grid point 25 (24/115) =======================q-point: (-0.04 0.29 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.133 ( 7.389 0.000 4.680) 8.746 1.398 ( 7.278 0.000 2.477) 7.688 1.518 ( 2.830 0.000 -0.035) 2.830 1.628 ( -0.873 -0.000 -4.289) 4.377 1.771 ( -2.549 -0.000 -0.876) 2.695 1.807 ( -0.862 -0.000 -0.295) 0.911 3.119 ( -5.598 -0.000 6.632) 8.679 3.401 ( -5.127 -0.000 -8.929) 10.296 4.021 ( 5.154 0.000 18.823) 19.516 4.392 ( -8.491 -0.000 -3.661) 9.247 5.116 ( 0.531 0.000 -13.237) 13.247 5.248 ( 2.616 0.000 6.495) 7.002 5.655 ( 0.419 0.000 5.807) 5.822 5.912 ( 0.178 0.000 -3.315) 3.319 7.103 ( -1.035 -0.000 3.087) 3.256 7.621 ( 12.394 0.000 -4.253) 13.104 7.749 ( 7.101 0.000 -2.287) 7.461 8.154 ( -11.283 -0.000 -0.864) 11.316 8.166 ( 11.316 0.000 -0.538) 11.329 8.648 ( 17.378 0.000 5.834) 18.331 8.750 ( -5.820 -0.000 1.236) 5.950 8.793 ( 7.964 0.000 8.913) 11.953 9.037 ( 11.275 0.000 -7.348) 13.458 9.379 ( 4.850 0.000 -1.867) 5.197 9.489 ( 0.988 0.000 3.494) 3.631 9.801 ( -0.144 -0.000 8.787) 8.788 10.111 ( -2.163 -0.000 -8.056) 8.341 10.382 ( -6.666 -0.000 -5.412) 8.586 10.659 ( -6.314 -0.000 2.023) 6.630 10.676 ( -14.991 -0.000 5.052) 15.819 10.739 ( -5.131 -0.000 11.709) 12.784 10.793 ( 0.180 -0.000 4.733) 4.736 11.260 ( -3.792 -0.000 -1.518) 4.084 11.792 ( 4.536 0.000 -11.729) 12.575 12.011 ( -4.875 -0.000 -9.350) 10.544 12.048 ( -5.810 -0.000 -10.524) 12.021======================= Grid point 26 (25/115) =======================q-point: (-0.04 0.54 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( 0.905 -1.319 3.246) 3.619 1.411 ( 0.322 -0.446 -1.315) 1.425 1.494 ( 0.518 1.119 -0.415) 1.301 1.505 ( 0.278 0.481 0.339) 0.651 1.740 ( -0.417 0.342 -1.532) 1.625 1.815 ( 0.352 2.664 2.818) 3.894 3.159 ( -5.830 -7.418 -4.008) 10.251 3.408 ( -11.095 0.683 5.218) 12.280 4.204 ( -1.278 2.308 -3.595) 4.459 4.288 ( -2.629 5.204 -4.566) 7.405 5.166 ( 3.876 -0.695 11.488) 12.144 5.330 ( -1.089 0.612 -5.045) 5.197 5.618 ( 6.196 -5.887 -3.502) 9.237 5.911 ( -3.459 3.087 4.380) 6.378 7.317 ( 5.181 1.483 -1.143) 5.509 7.387 ( 2.835 2.434 1.736) 4.119 7.676 ( 7.713 -5.265 -1.602) 9.474 7.973 ( 3.982 5.618 -2.438) 7.305 8.274 ( 7.937 -7.775 0.419) 11.119 8.576 ( 16.036 5.855 -4.460) 17.645 8.780 ( 9.381 0.650 -0.398) 9.412 8.812 ( 4.362 1.180 1.202) 4.676 9.313 ( -0.748 -3.331 -6.477) 7.322 9.416 ( 1.421 -0.556 13.402) 13.489 9.517 ( 6.297 -2.909 -5.313) 8.737 9.756 ( 3.182 4.557 -0.096) 5.559 10.155 ( -12.063 -0.220 -5.939) 13.447 10.215 ( -3.561 0.873 9.443) 10.130 10.725 ( -5.497 -3.535 -2.895) 7.148 10.801 ( -1.394 -2.449 2.110) 3.520 11.053 ( 2.346 -1.709 0.604) 2.965 11.151 ( 0.900 2.504 5.413) 6.032 11.304 ( -4.069 -5.760 -7.743) 10.473 11.347 ( -9.993 -3.542 4.934) 11.694 11.609 ( -6.202 2.963 -3.228) 7.594 11.854 ( -21.413 8.496 4.668) 23.505======================= Grid point 27 (26/115) =======================q-point: (-0.04 -0.21 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.263 ( 4.433 3.256 -2.057) 5.873 1.348 ( 8.113 1.270 -4.728) 9.476 1.508 ( -0.256 0.226 0.944) 1.004 1.615 ( -0.674 -0.284 4.592) 4.650 1.730 ( -0.213 -1.687 1.085) 2.018 1.916 ( 1.552 3.314 3.840) 5.304 3.187 ( -8.455 3.220 -1.010) 9.104 3.464 ( -0.483 -1.108 -13.977) 14.030 3.753 ( -6.890 -3.823 10.630) 13.232 4.491 ( -0.244 -4.655 -12.150) 13.013 5.013 ( -3.304 2.034 14.801) 15.301 5.296 ( 6.631 -1.667 -10.726) 12.720 5.721 ( 2.390 6.708 0.293) 7.127 5.999 ( -2.186 0.591 3.535) 4.198 7.035 ( -0.886 -0.468 -4.705) 4.810 7.515 ( 6.165 -3.371 2.795) 7.562 7.829 ( 2.681 0.861 1.587) 3.232 8.049 ( 12.415 -3.299 5.255) 13.879 8.275 ( 5.635 -1.395 -4.084) 7.097 8.541 ( 5.820 -4.604 0.081) 7.421 8.654 ( 16.511 -2.970 -5.618) 17.692 8.837 ( 2.761 2.163 1.519) 3.822 8.958 ( 3.590 5.649 -1.905) 6.959 9.379 ( 3.442 -4.632 -4.324) 7.211 9.601 ( 0.178 4.036 -3.259) 5.190 9.820 ( -8.570 1.490 -7.632) 11.572 10.009 ( -1.853 -3.179 9.024) 9.745 10.427 ( -5.979 -0.004 -0.841) 6.037 10.611 ( -7.767 -0.488 -4.894) 9.193 10.641 ( -2.322 0.613 -6.741) 7.156 10.924 ( 2.966 3.048 -1.395) 4.476 11.116 ( -9.412 7.476 -0.321) 12.024 11.265 ( -4.492 0.837 3.499) 5.755 11.810 ( -3.216 -1.576 9.630) 10.275 11.913 ( -3.628 0.185 11.005) 11.589 12.087 ( -10.734 3.205 12.766) 16.984======================= Grid point 28 (27/115) =======================q-point: (-0.04 0.04 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( 10.891 4.823 0.000) 11.911 1.264 ( 14.306 -3.808 -0.000) 14.804 1.527 ( 4.527 0.896 0.000) 4.615 1.725 ( -1.072 -0.247 -0.000) 1.100 1.802 ( -0.090 -1.714 -0.000) 1.716 1.874 ( -0.350 6.430 0.000) 6.440 2.962 ( 8.192 1.283 0.000) 8.292 3.359 ( -8.080 -6.907 -0.000) 10.630 3.943 ( -1.746 12.352 0.000) 12.475 4.377 ( -15.304 -7.316 -0.000) 16.963 5.060 ( 6.671 -5.290 -0.000) 8.514 5.454 ( 9.093 0.068 0.000) 9.094 5.556 ( 0.391 2.696 0.000) 2.724 5.912 ( -7.633 4.570 0.000) 8.896 7.023 ( -1.694 -3.322 -0.000) 3.729 7.697 ( 10.255 -4.082 -0.000) 11.038 7.811 ( 1.892 3.966 0.000) 4.394 8.103 ( 5.701 -2.665 -0.000) 6.293 8.295 ( -2.353 5.290 0.000) 5.790 8.437 ( 18.225 -0.918 0.000) 18.248 8.620 ( 6.215 -1.829 -0.000) 6.479 8.791 ( -2.146 4.375 0.000) 4.873 9.122 ( 5.569 -9.997 -0.000) 11.444 9.355 ( 4.203 -3.667 -0.000) 5.577 9.474 ( -0.805 1.614 0.000) 1.803 9.597 ( -4.174 1.273 0.000) 4.364 10.247 ( -7.600 -1.744 -0.000) 7.798 10.294 ( -3.109 -2.251 -0.000) 3.839 10.446 ( -12.700 1.816 -0.000) 12.829 10.560 ( -1.053 0.045 -0.000) 1.054 10.796 ( 2.045 6.474 0.000) 6.790 10.875 ( -5.529 12.046 0.000) 13.255 11.328 ( -4.604 0.850 -0.000) 4.682 12.028 ( 2.767 0.112 0.000) 2.770 12.184 ( -2.391 -2.044 -0.000) 3.146 12.403 ( -2.618 -0.113 -0.000) 2.620======================= Grid point 29 (28/115) =======================q-point: (-0.05 0.17 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 13.587 0.000 6.334) 14.991 1.056 ( 18.770 0.000 5.239) 19.487 1.309 ( 15.261 0.000 6.277) 16.501 1.723 ( -1.094 -0.000 -2.842) 3.046 1.826 ( -1.027 -0.000 -0.948) 1.398 1.830 ( -0.346 -0.000 -0.644) 0.732 2.968 ( 1.103 0.000 12.577) 12.626 3.642 ( 2.245 0.000 7.062) 7.411 3.721 ( -10.164 -0.000 -6.409) 12.016 4.672 ( -7.848 -0.000 -7.137) 10.608 5.074 ( 4.327 0.000 3.144) 5.349 5.437 ( -6.164 -0.000 -11.261) 12.837 5.458 ( 1.202 0.000 11.059) 11.125 5.986 ( -3.593 -0.000 -0.659) 3.653 7.108 ( -1.795 -0.000 0.172) 1.803 7.402 ( 16.180 0.000 -2.469) 16.367 7.650 ( 8.948 0.000 -2.451) 9.278 7.979 ( 7.983 0.000 -0.419) 7.994 8.230 ( 9.706 0.000 6.355) 11.601 8.401 ( -10.385 -0.000 -2.117) 10.598 8.497 ( 7.830 0.000 5.878) 9.791 8.834 ( -4.301 -0.000 0.343) 4.315 9.078 ( 9.767 0.000 -17.172) 19.756 9.236 ( 9.748 0.000 -0.843) 9.785 9.355 ( 4.866 0.000 3.050) 5.743 9.654 ( 0.834 0.000 4.333) 4.413 10.337 ( -4.721 -0.000 -6.189) 7.784 10.592 ( -7.638 -0.000 15.688) 17.448 10.631 ( -8.722 -0.000 -3.686) 9.469 10.723 ( -0.283 -0.000 1.019) 1.057 10.772 ( -6.956 -0.000 0.107) 6.957 10.861 ( -13.333 -0.000 6.649) 14.898 11.388 ( -4.411 -0.000 -2.569) 5.105 11.838 ( 8.202 0.000 -5.466) 9.856 12.224 ( -3.077 -0.000 -3.897) 4.966 12.312 ( -3.652 -0.000 -5.626) 6.708======================= Grid point 30 (29/115) =======================q-point: (-0.05 0.42 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 2.230 -3.415 8.165) 9.127 1.317 ( 7.599 1.428 7.957) 11.095 1.489 ( 0.830 -0.675 0.252) 1.099 1.532 ( -0.285 0.815 -5.077) 5.150 1.756 ( 0.099 1.204 -1.310) 1.782 1.803 ( -0.253 0.239 -1.116) 1.169 3.421 ( -11.769 -3.029 -1.945) 12.307 3.530 ( -8.549 -4.080 2.186) 9.722 4.102 ( -3.881 11.791 10.705) 16.392 4.651 ( 10.194 -2.967 17.045) 20.081 4.731 ( -6.526 -0.752 -18.791) 19.906 5.426 ( 2.229 -9.836 1.514) 10.199 5.585 ( 2.800 7.357 -5.458) 9.579 5.905 ( -1.031 0.539 1.356) 1.787 7.172 ( 0.792 1.365 4.802) 5.054 7.297 ( 10.338 -0.781 -2.975) 10.786 7.561 ( 9.594 -4.202 -2.759) 10.831 7.880 ( 7.891 3.043 -2.697) 8.878 8.226 ( 3.626 3.715 -1.592) 5.430 8.383 ( 15.308 6.918 -8.398) 18.781 8.552 ( 4.937 -5.822 2.372) 7.993 8.795 ( 0.545 2.657 0.039) 2.712 9.061 ( 0.007 -0.826 15.984) 16.005 9.338 ( 5.745 -7.720 -1.032) 9.678 9.502 ( 3.453 2.972 4.469) 6.382 9.834 ( -0.262 3.128 -13.655) 14.011 10.010 ( 0.581 -2.805 9.961) 10.365 10.453 ( -5.709 0.545 -5.684) 8.075 10.803 ( -1.341 -1.076 1.904) 2.565 10.833 ( -3.944 -1.145 1.275) 4.300 10.954 ( 0.959 -0.741 4.511) 4.671 11.141 ( -6.490 -2.299 -1.511) 7.049 11.353 ( -5.937 -0.889 7.235) 9.401 11.575 ( -1.003 -11.149 -11.258) 15.876 11.945 ( -8.975 -0.754 -8.917) 12.674 12.201 ( -20.255 10.483 3.479) 23.071======================= Grid point 31 (30/115) =======================q-point: (-0.05 -0.33 0.55)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 2.754 1.297 -6.113) 6.829 1.360 ( 2.348 4.786 -6.407) 8.335 1.498 ( -0.326 0.118 1.263) 1.310 1.523 ( -0.266 0.112 5.528) 5.536 1.730 ( -1.173 -0.482 0.527) 1.374 1.812 ( 0.630 1.285 3.977) 4.227 3.424 ( -10.041 -3.672 -3.320) 11.195 3.660 ( -6.712 6.102 6.955) 11.431 3.895 ( -5.401 -5.778 -17.964) 19.628 4.506 ( 3.438 -6.570 3.477) 8.190 4.934 ( 1.359 8.356 -2.379) 8.794 5.411 ( 0.914 -7.083 -0.139) 7.143 5.648 ( 1.039 8.160 -0.027) 8.226 5.877 ( 2.254 -0.523 6.039) 6.467 7.142 ( 1.795 -1.248 -5.254) 5.691 7.319 ( 7.310 1.449 3.155) 8.092 7.674 ( 9.885 4.749 -0.024) 10.966 7.773 ( 5.678 -6.596 3.732) 9.470 8.141 ( 11.571 -3.329 -1.839) 12.180 8.228 ( 13.014 -5.390 2.944) 14.390 8.660 ( 1.449 1.927 -3.380) 4.151 8.747 ( 2.634 -0.957 1.968) 3.424 9.083 ( -0.796 2.348 -12.402) 12.647 9.395 ( 4.436 -5.556 -5.017) 8.701 9.560 ( 3.747 10.528 2.971) 11.563 9.781 ( -0.968 -1.737 15.153) 15.283 10.090 ( -2.292 4.014 -8.928) 10.053 10.441 ( -2.171 -0.616 6.934) 7.292 10.796 ( -1.339 -1.787 -4.566) 5.083 10.840 ( -5.328 -0.666 -1.746) 5.647 10.961 ( 0.974 -0.062 -4.740) 4.839 11.199 ( -0.432 2.147 6.461) 6.822 11.375 ( -7.462 0.585 -7.384) 10.514 11.768 ( -5.848 2.839 10.488) 12.339 11.888 ( -14.389 -12.016 0.352) 18.750 12.127 ( -15.255 13.563 9.477) 22.505======================= Grid point 32 (31/115) =======================q-point: (-0.05 -0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.909 ( 11.530 7.348 -5.160) 14.614 0.985 ( 17.329 -1.287 -6.674) 18.615 1.416 ( 8.283 5.660 -2.857) 10.431 1.718 ( -1.054 -0.399 2.879) 3.091 1.804 ( -0.799 -1.815 0.748) 2.119 1.866 ( -0.079 3.215 1.110) 3.403 2.967 ( 2.522 -0.036 -12.924) 13.168 3.543 ( -6.855 -3.478 -2.468) 8.073 3.927 ( -1.240 11.625 4.336) 12.469 4.569 ( -6.498 -8.237 5.611) 11.898 5.033 ( 3.579 -3.823 -7.246) 8.940 5.332 ( -1.516 -5.123 0.657) 5.383 5.534 ( -0.456 3.527 1.968) 4.064 6.057 ( -4.934 5.557 1.488) 7.579 7.065 ( -1.817 -3.182 -0.689) 3.729 7.414 ( 14.190 0.736 2.220) 14.382 7.693 ( 10.337 3.070 2.559) 11.083 7.941 ( 7.118 -2.937 0.615) 7.725 8.214 ( 10.051 -5.058 -1.772) 11.391 8.296 ( 2.547 -2.393 -7.776) 8.525 8.570 ( 5.221 -2.538 1.008) 5.892 8.846 ( -2.662 0.293 0.214) 2.686 8.902 ( 4.049 -2.346 8.378) 9.596 9.294 ( 5.663 -4.223 -3.433) 7.854 9.432 ( 3.023 8.727 3.389) 9.838 9.702 ( -0.947 3.992 -4.212) 5.880 10.298 ( -3.883 -2.952 6.271) 7.944 10.506 ( -5.811 -5.096 -11.480) 13.839 10.627 ( -6.607 -0.270 1.532) 6.788 10.738 ( -8.897 0.182 -2.388) 9.213 10.796 ( -2.051 3.139 -2.272) 4.384 11.034 ( -8.999 11.998 -1.725) 15.097 11.384 ( -3.456 -0.176 2.609) 4.333 11.926 ( 2.470 6.418 4.228) 8.072 12.180 ( -3.636 -2.375 4.208) 6.047 12.370 ( -5.001 4.108 7.992) 10.284======================= Grid point 33 (32/115) =======================q-point: (-0.06 0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 107Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.393 ( 19.615 0.000 0.000) 19.615 0.533 ( 26.310 0.000 0.000) 26.310 0.696 ( 32.919 0.000 0.000) 32.919 1.771 ( -0.706 -0.000 -0.000) 0.706 1.841 ( -0.142 -0.000 -0.000) 0.142 1.849 ( -0.354 -0.000 -0.000) 0.354 2.775 ( 1.922 0.000 0.000) 1.922 3.594 ( -1.249 -0.000 -0.000) 1.249 3.979 ( -7.857 -0.000 -0.000) 7.857 4.867 ( -2.716 -0.000 -0.000) 2.716 5.006 ( 3.109 0.000 0.000) 3.109 5.273 ( -0.500 -0.000 -0.000) 0.500 5.710 ( -7.791 -0.000 -0.000) 7.791 6.077 ( -4.396 -0.000 -0.000) 4.396 7.126 ( 13.042 0.000 0.000) 13.042 7.139 ( -1.225 -0.000 -0.000) 1.225 7.463 ( 10.627 0.000 0.000) 10.627 7.907 ( 0.228 0.000 0.000) 0.228 8.051 ( 4.047 0.000 0.000) 4.047 8.293 ( 5.062 0.000 0.000) 5.062 8.610 ( -7.842 -0.000 -0.000) 7.842 8.892 ( -2.175 -0.000 -0.000) 2.175 9.072 ( 7.844 0.000 0.000) 7.844 9.234 ( 3.338 0.000 0.000) 3.338 9.363 ( -1.283 -0.000 -0.000) 1.283 9.602 ( 0.099 0.000 0.000) 0.099 10.400 ( -1.501 -0.000 -0.000) 1.501 10.491 ( -4.047 -0.000 -0.000) 4.047 10.682 ( 1.068 0.000 0.000) 1.068 10.899 ( -7.089 -0.000 -0.000) 7.089 10.916 ( -6.989 -0.000 -0.000) 6.989 10.935 ( -5.730 -0.000 -0.000) 5.730 11.495 ( -3.054 -0.000 -0.000) 3.054 11.720 ( 8.138 0.000 0.000) 8.138 12.300 ( -1.479 -0.000 -0.000) 1.479 12.383 ( 0.256 0.000 0.000) 0.256======================= Grid point 34 (33/115) =======================q-point: (-0.06 0.31 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.926 ( 6.906 -5.053 13.347) 15.855 0.968 ( 3.770 -7.229 11.716) 14.274 1.371 ( 5.457 -7.153 6.517) 11.109 1.653 ( -0.613 0.466 -5.128) 5.186 1.798 ( -0.844 0.735 -1.490) 1.864 1.832 ( 0.461 -1.584 -1.930) 2.539 3.389 ( -5.708 1.954 24.636) 25.364 3.710 ( -2.479 2.702 4.948) 6.159 3.845 ( 1.482 -5.310 -2.062) 5.886 4.460 ( 0.955 5.089 -7.788) 9.352 5.086 ( -0.762 3.059 -0.006) 3.153 5.408 ( -6.639 -5.316 -5.616) 10.192 5.589 ( -0.173 8.476 5.948) 10.357 5.935 ( 3.825 -6.240 -9.363) 11.885 7.104 ( 1.878 1.861 1.224) 2.914 7.150 ( 6.380 -1.809 -0.804) 6.680 7.428 ( 8.322 -2.411 -2.119) 8.920 7.835 ( 2.204 2.488 -2.431) 4.118 8.088 ( 6.116 6.895 1.725) 9.377 8.250 ( 13.545 8.523 -4.338) 16.581 8.480 ( -0.946 0.223 8.347) 8.403 8.810 ( -1.662 -2.717 -2.918) 4.319 8.884 ( -1.632 -3.652 1.872) 4.417 9.238 ( 4.195 -10.437 -0.298) 11.253 9.318 ( 4.350 0.958 4.097) 6.052 9.799 ( 1.109 -5.247 6.002) 8.049 10.171 ( -2.505 3.330 -12.168) 12.862 10.637 ( -2.053 1.367 -5.362) 5.902 10.754 ( -2.098 1.494 5.038) 5.658 10.848 ( 0.174 -0.234 2.327) 2.346 10.932 ( -3.893 -1.599 -0.194) 4.214 11.281 ( -6.472 -4.134 5.805) 9.626 11.355 ( -1.130 1.448 -3.816) 4.235 11.761 ( 1.205 -17.110 -7.807) 18.845 12.218 ( -5.064 -1.965 -4.411) 6.997 12.461 ( -12.068 9.415 2.344) 15.485======================= Grid point 35 (34/115) =======================q-point: (-0.06 -0.44 0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.386 ( 0.541 0.598 -7.555) 7.598 1.386 ( 0.541 -0.598 7.555) 7.598 1.459 ( -0.475 2.727 -3.544) 4.497 1.459 ( -0.475 -2.727 3.544) 4.497 1.753 ( -0.442 -1.931 -1.494) 2.481 1.753 ( -0.442 1.931 1.494) 2.481 3.662 ( -5.683 -7.623 -3.978) 10.307 3.662 ( -5.683 7.623 3.978) 10.307 4.355 ( -4.107 0.494 -11.074) 11.821 4.355 ( -4.107 -0.494 11.074) 11.821 5.049 ( 6.393 -0.103 -18.658) 19.723 5.049 ( 6.393 0.103 18.658) 19.723 5.758 ( -0.325 -11.059 -1.503) 11.165 5.758 ( -0.325 11.059 1.503) 11.165 7.136 ( 5.191 -2.441 -1.925) 6.051 7.136 ( 5.191 2.441 1.925) 6.051 7.591 ( 3.909 -1.592 0.511) 4.251 7.591 ( 3.909 1.592 -0.511) 4.251 7.999 ( 6.205 -4.863 -1.466) 8.019 7.999 ( 6.205 4.863 1.466) 8.019 8.677 ( 0.860 -4.596 -0.362) 4.690 8.677 ( 0.860 4.596 0.362) 4.690 9.343 ( 1.766 -3.951 -5.711) 7.166 9.343 ( 1.766 3.951 5.711) 7.166 9.508 ( 0.086 1.636 -11.135) 11.255 9.508 ( 0.086 -1.636 11.135) 11.255 10.281 ( 0.516 4.554 -8.928) 10.035 10.281 ( 0.516 -4.554 8.928) 10.035 10.888 ( -1.462 -0.655 -1.551) 2.230 10.888 ( -1.462 0.655 1.551) 2.230 11.054 ( 0.726 -0.143 -6.203) 6.247 11.054 ( 0.726 0.143 6.203) 6.247 11.679 ( -4.900 -2.084 -9.275) 10.695 11.679 ( -4.900 2.084 9.275) 10.695 12.236 ( -10.525 -21.152 -6.190) 24.423 12.236 ( -10.525 21.152 6.190) 24.423======================= Grid point 38 (35/115) =======================q-point: (-0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( -0.000 0.000 -19.303) 19.303 0.406 ( -0.000 0.000 -19.977) 19.977 0.725 ( -0.000 0.000 -30.770) 30.770 1.748 ( 0.000 -0.000 2.930) 2.930 1.835 ( 0.000 -0.000 0.691) 0.691 1.840 ( 0.000 -0.000 1.175) 1.175 2.941 ( -0.000 0.000 -18.815) 18.815 3.617 ( -0.000 0.000 -3.049) 3.049 3.984 ( 0.000 -0.000 6.830) 6.830 4.779 ( 0.000 -0.000 13.553) 13.553 4.965 ( -0.000 0.000 -7.112) 7.112 5.490 ( -0.000 0.000 -14.597) 14.597 5.706 ( 0.000 -0.000 8.986) 8.986 5.999 ( 0.000 -0.000 11.934) 11.934 6.998 ( -0.000 0.000 -1.160) 1.160 7.149 ( 0.000 -0.000 0.172) 0.172 7.357 ( 0.000 -0.000 1.373) 1.373 7.898 ( 0.000 -0.000 1.800) 1.800 8.117 ( 0.000 -0.000 0.045) 0.045 8.126 ( -0.000 0.000 -0.542) 0.542 8.390 ( -0.000 0.000 -11.782) 11.782 8.648 ( 0.000 -0.000 4.461) 4.461 8.940 ( 0.000 -0.000 3.764) 3.764 8.967 ( -0.000 0.000 -4.607) 4.607 9.233 ( -0.000 0.000 -3.072) 3.072 9.626 ( -0.000 0.000 -2.747) 2.747 10.463 ( 0.000 -0.000 7.174) 7.174 10.677 ( -0.000 0.000 -0.648) 0.648 10.817 ( -0.000 0.000 -0.506) 0.506 10.854 ( 0.000 -0.000 5.332) 5.332 10.987 ( 0.000 -0.000 0.923) 0.923 11.133 ( -0.000 0.000 -8.226) 8.226 11.489 ( 0.000 -0.000 3.535) 3.535 11.581 ( 0.000 -0.000 4.639) 4.639 12.300 ( 0.000 -0.000 1.678) 1.678 12.683 ( -0.000 0.000 -3.268) 3.268======================= Grid point 39 (36/115) =======================q-point: (-0.06 0.19 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.584 ( 0.000 -12.951 11.904) 17.591 0.700 ( 0.000 -19.534 10.034) 21.960 1.031 ( 0.000 -20.902 16.502) 26.631 1.742 ( -0.000 0.459 -2.947) 2.983 1.832 ( -0.000 0.183 -0.753) 0.775 1.859 ( 0.000 -1.692 -1.211) 2.081 2.912 ( 0.000 2.447 18.923) 19.080 3.610 ( 0.000 0.477 2.914) 2.953 4.025 ( 0.000 -3.683 -7.511) 8.366 4.684 ( -0.000 7.925 -12.254) 14.593 4.951 ( 0.000 1.201 7.492) 7.588 5.370 ( -0.000 9.081 13.168) 15.996 5.684 ( -0.000 1.888 -7.974) 8.194 6.131 ( 0.000 -10.042 -11.076) 14.951 7.029 ( 0.000 -2.341 0.547) 2.404 7.115 ( -0.000 2.764 0.819) 2.883 7.360 ( 0.000 -0.410 -0.301) 0.509 7.865 ( -0.000 2.545 -1.780) 3.106 8.046 ( -0.000 5.859 1.030) 5.948 8.048 ( -0.000 7.755 0.808) 7.797 8.248 ( 0.000 2.391 12.089) 12.323 8.917 ( 0.000 -1.592 -0.313) 1.622 8.938 ( -0.000 1.009 -5.620) 5.710 9.170 ( -0.000 4.074 4.660) 6.190 9.361 ( 0.000 -26.264 -17.774) 31.713 9.708 ( 0.000 -6.474 2.529) 6.951 10.391 ( -0.000 4.596 -6.797) 8.205 10.623 ( -0.000 4.469 9.132) 10.167 10.784 ( -0.000 5.116 -3.869) 6.414 10.824 ( 0.000 -0.467 0.612) 0.770 10.980 ( 0.000 0.006 0.449) 0.449 11.219 ( 0.000 -6.480 4.546) 7.915 11.456 ( -0.000 2.597 -3.221) 4.138 11.866 ( 0.000 -19.911 -4.356) 20.382 12.331 ( 0.000 -4.366 -2.010) 4.807 12.585 ( -0.000 4.875 -3.621) 6.072======================= Grid point 40 (37/115) =======================q-point: (-0.06 0.44 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( 0.000 -3.782 9.214) 9.961 1.358 ( 0.000 -6.572 6.407) 9.178 1.502 ( 0.000 -0.947 -0.187) 0.965 1.533 ( -0.000 -0.291 -6.687) 6.694 1.758 ( -0.000 1.914 -1.447) 2.399 1.813 ( 0.000 -2.273 -3.308) 4.014 3.694 ( -0.000 4.795 0.770) 4.857 3.788 ( 0.000 -3.974 -2.472) 4.680 4.054 ( 0.000 4.407 26.998) 27.355 4.328 ( 0.000 -2.447 3.862) 4.571 4.884 ( -0.000 7.029 -6.158) 9.344 5.393 ( -0.000 -1.182 -13.162) 13.215 5.689 ( 0.000 -11.156 5.785) 12.567 5.784 ( -0.000 5.076 -5.709) 7.640 7.071 ( 0.000 -1.373 0.107) 1.377 7.094 ( -0.000 0.814 -0.728) 1.092 7.457 ( 0.000 -4.623 4.627) 6.541 7.654 ( -0.000 6.661 -4.831) 8.228 7.907 ( -0.000 9.942 2.325) 10.211 7.956 ( 0.000 -2.354 -0.785) 2.481 8.646 ( 0.000 -2.387 3.250) 4.033 8.681 ( -0.000 5.131 -1.350) 5.305 9.151 ( 0.000 -1.789 12.059) 12.191 9.278 ( -0.000 2.940 2.707) 3.997 9.471 ( 0.000 -14.626 -5.088) 15.486 9.817 ( -0.000 0.707 -14.669) 14.686 10.113 ( 0.000 -5.726 6.789) 8.881 10.444 ( -0.000 4.445 -7.989) 9.143 10.866 ( -0.000 2.197 5.929) 6.323 10.874 ( 0.000 -0.040 1.412) 1.413 10.986 ( 0.000 -2.670 -0.992) 2.848 11.178 ( -0.000 2.862 -6.528) 7.128 11.558 ( 0.000 -0.155 8.012) 8.014 11.901 ( 0.000 -3.294 -8.142) 8.783 12.254 ( -0.000 20.011 2.060) 20.117 12.467 ( 0.000 -23.630 -6.260) 24.445======================= Grid point 41 (38/115) =======================q-point: (-0.06 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( -0.000 1.653 -13.102) 13.206 1.173 ( -0.000 8.363 -10.927) 13.760 1.440 ( -0.000 3.853 -4.480) 5.909 1.543 ( 0.000 -0.768 6.229) 6.276 1.769 ( -0.000 1.428 2.960) 3.286 1.786 ( 0.000 -0.698 0.975) 1.199 3.701 ( -0.000 2.606 6.265) 6.785 3.796 ( 0.000 -3.568 -4.887) 6.051 4.199 ( -0.000 -6.442 -36.711) 37.272 4.300 ( 0.000 0.040 4.554) 4.554 5.030 ( 0.000 -6.331 9.067) 11.059 5.302 ( -0.000 4.773 22.746) 23.242 5.438 ( -0.000 10.735 -1.606) 10.855 5.949 ( 0.000 -7.173 -7.346) 10.267 7.050 ( -0.000 0.661 -0.625) 0.910 7.131 ( 0.000 -2.385 0.059) 2.386 7.334 ( -0.000 5.691 -0.515) 5.714 7.748 ( 0.000 -1.766 3.762) 4.156 7.972 ( 0.000 -2.882 5.636) 6.330 8.109 ( 0.000 -7.634 -0.717) 7.667 8.558 ( -0.000 6.631 1.258) 6.749 8.748 ( 0.000 -1.577 2.737) 3.158 9.069 ( -0.000 4.262 -13.022) 13.701 9.242 ( -0.000 4.856 -4.949) 6.933 9.393 ( 0.000 -5.758 -7.059) 9.110 9.839 ( 0.000 -2.007 8.369) 8.606 10.000 ( -0.000 3.971 -1.109) 4.123 10.523 ( 0.000 -2.422 7.095) 7.497 10.859 ( -0.000 1.772 -0.599) 1.871 10.874 ( -0.000 0.741 -4.756) 4.813 10.941 ( -0.000 1.258 1.324) 1.826 11.228 ( 0.000 -1.465 7.446) 7.589 11.526 ( -0.000 1.696 -9.595) 9.744 11.609 ( -0.000 19.837 6.427) 20.853 12.164 ( -0.000 3.170 6.285) 7.039 12.702 ( 0.000 -16.788 -6.443) 17.982======================= Grid point 42 (39/115) =======================q-point: (-0.07 -0.18 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.840 ( -6.785 -0.000 -14.272) 15.803 0.928 ( -12.364 -0.000 -14.327) 18.925 1.260 ( -7.582 -0.000 -11.224) 13.545 1.659 ( 0.617 0.000 5.039) 5.077 1.805 ( 0.099 -0.000 2.108) 2.111 1.816 ( 0.026 -0.000 1.046) 1.046 3.413 ( 7.141 0.000 -24.017) 25.056 3.743 ( 7.809 0.000 8.820) 11.780 3.783 ( -6.066 -0.000 -15.724) 16.853 4.522 ( -0.355 -0.000 11.194) 11.199 5.143 ( -1.708 -0.000 -7.607) 7.796 5.310 ( 10.156 0.000 17.268) 20.033 5.755 ( 3.093 0.000 -13.917) 14.256 5.809 ( -7.560 -0.000 14.281) 16.159 7.112 ( -8.912 -0.000 0.409) 8.922 7.143 ( 0.713 0.000 -0.892) 1.142 7.394 ( -8.141 -0.000 3.411) 8.827 7.866 ( -2.361 -0.000 2.576) 3.495 8.175 ( -6.893 -0.000 -4.371) 8.162 8.364 ( -17.390 -0.000 8.919) 19.543 8.486 ( 5.453 0.000 4.909) 7.337 8.696 ( -2.145 -0.000 -14.475) 14.633 8.862 ( -0.282 -0.000 3.271) 3.283 9.107 ( -3.840 -0.000 -3.920) 5.487 9.355 ( -3.334 -0.000 -5.505) 6.436 9.737 ( -1.863 -0.000 -7.067) 7.309 10.224 ( 3.195 0.000 12.900) 13.290 10.645 ( 1.790 0.000 4.393) 4.744 10.778 ( 1.696 0.000 -2.070) 2.676 10.838 ( -0.516 -0.000 -0.791) 0.944 10.901 ( 5.129 0.000 -0.428) 5.146 11.233 ( 7.766 0.000 -8.210) 11.301 11.372 ( 1.688 0.000 4.760) 5.050 11.531 ( -6.256 -0.000 8.224) 10.334 12.206 ( 3.874 0.000 4.788) 6.159 12.590 ( 16.479 0.000 -6.818) 17.834======================= Grid point 43 (40/115) =======================q-point: (-0.07 0.07 -0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( -9.419 -15.814 -0.000) 18.407 0.592 ( -12.496 -14.372 -0.000) 19.045 1.091 ( -17.901 -19.664 -0.000) 26.592 1.765 ( 0.694 0.468 0.000) 0.837 1.829 ( 0.864 0.792 0.000) 1.172 1.875 ( -0.249 -2.293 -0.000) 2.306 2.751 ( -2.697 2.102 0.000) 3.420 3.582 ( 0.746 0.444 0.000) 0.868 4.060 ( 4.494 -7.007 -0.000) 8.324 4.808 ( 5.749 5.076 0.000) 7.670 4.882 ( -2.351 10.292 0.000) 10.557 5.212 ( -2.888 4.271 0.000) 5.155 5.701 ( 5.981 1.145 0.000) 6.090 6.190 ( 5.471 -8.880 -0.000) 10.430 7.091 ( 1.264 3.580 0.000) 3.797 7.159 ( -12.339 -2.417 -0.000) 12.573 7.477 ( -11.441 -1.033 -0.000) 11.487 7.887 ( -0.707 1.935 0.000) 2.060 8.089 ( -5.047 13.204 0.000) 14.135 8.100 ( -2.665 -4.444 -0.000) 5.182 8.355 ( -19.306 16.323 0.000) 25.282 8.894 ( 1.926 0.177 0.000) 1.934 9.001 ( 1.527 -4.307 -0.000) 4.570 9.145 ( -4.309 7.100 0.000) 8.305 9.617 ( 9.256 -8.803 -0.000) 12.774 9.676 ( 0.755 -5.877 -0.000) 5.926 10.386 ( 1.529 1.247 0.000) 1.973 10.431 ( 2.731 4.120 0.000) 4.943 10.778 ( 2.101 -1.014 -0.000) 2.333 10.792 ( 4.785 2.681 0.000) 5.485 10.897 ( 6.916 0.113 0.000) 6.917 11.140 ( 3.898 -10.885 -0.000) 11.562 11.469 ( 2.034 1.793 0.000) 2.711 11.922 ( -1.439 -15.113 -0.000) 15.182 12.288 ( 4.480 -1.443 -0.000) 4.706 12.564 ( 6.655 -6.949 -0.000) 9.622======================= Grid point 44 (41/115) =======================q-point: (-0.07 0.32 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.063 ( -3.571 -7.582 7.173) 11.032 1.206 ( 0.747 -10.960 7.288) 13.183 1.496 ( -0.885 -3.385 1.042) 3.651 1.645 ( 0.617 0.155 -4.985) 5.025 1.784 ( 1.459 0.245 -1.824) 2.349 1.877 ( -0.285 -2.331 -3.125) 3.909 3.337 ( 2.376 2.424 25.333) 25.559 3.633 ( 3.520 3.844 2.936) 5.982 3.997 ( 1.112 -6.814 -8.879) 11.247 4.337 ( -3.088 4.352 -0.414) 5.352 5.022 ( -2.601 3.009 -2.889) 4.916 5.307 ( 5.496 10.618 9.446) 15.237 5.603 ( -1.865 -6.218 2.792) 7.067 6.084 ( 0.363 -7.175 -15.577) 17.153 7.057 ( 0.337 1.885 1.872) 2.678 7.199 ( -8.189 -1.932 -0.623) 8.437 7.470 ( -8.880 -0.831 0.613) 8.940 7.765 ( -2.561 3.866 -3.271) 5.675 7.899 ( -6.619 9.440 3.596) 12.077 8.058 ( -8.932 5.808 -0.467) 10.664 8.513 ( -0.436 -2.877 9.844) 10.265 8.741 ( -1.135 7.181 -2.585) 7.717 8.988 ( 0.073 -3.795 2.021) 4.300 9.241 ( -1.826 0.106 3.443) 3.898 9.592 ( 0.823 -14.058 -4.886) 14.906 9.947 ( 0.077 -7.207 4.280) 8.382 10.105 ( 2.065 2.615 -10.276) 10.803 10.574 ( 0.778 4.000 -4.347) 5.958 10.689 ( 1.931 4.671 9.138) 10.443 10.855 ( -0.215 -0.617 1.306) 1.461 10.966 ( 4.685 -1.492 0.533) 4.946 11.306 ( -0.543 2.551 -4.273) 5.006 11.391 ( 3.551 -4.540 2.574) 6.313 12.023 ( 2.397 -3.603 -6.831) 8.086 12.182 ( 10.142 8.211 -5.698) 14.239 12.516 ( 6.882 -18.987 -6.804) 21.311======================= Grid point 45 (42/115) =======================q-point: (-0.07 -0.43 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -0.140 2.878 -5.831) 6.503 1.384 ( -1.786 0.496 -6.465) 6.726 1.426 ( -0.562 -1.787 3.019) 3.553 1.501 ( 0.077 -0.385 -0.886) 0.969 1.719 ( -0.573 0.797 1.456) 1.756 1.800 ( -0.851 -1.449 -1.758) 2.432 3.512 ( 8.926 4.861 3.538) 10.762 3.815 ( 6.260 -4.806 -4.468) 9.069 4.263 ( -0.969 1.409 1.135) 2.053 4.461 ( 9.230 -1.925 17.054) 19.487 4.982 ( -6.624 -1.006 -11.988) 13.733 5.166 ( -8.208 -4.221 -1.682) 9.382 5.471 ( -0.117 12.366 -1.048) 12.411 6.007 ( 1.533 -8.883 -0.328) 9.021 7.094 ( -3.560 1.325 1.599) 4.121 7.201 ( -6.161 -3.271 -2.329) 7.354 7.418 ( -4.116 7.471 -3.468) 9.208 7.688 ( -3.488 -1.229 5.536) 6.658 7.944 ( -10.203 -0.441 6.755) 12.244 8.136 ( -2.982 -6.680 2.047) 7.596 8.522 ( -0.848 8.893 0.434) 8.943 8.748 ( -2.715 -1.530 0.771) 3.210 9.259 ( -1.576 0.177 -3.182) 3.555 9.444 ( 1.485 -0.054 -12.896) 12.981 9.458 ( 1.063 -1.675 7.663) 7.915 9.657 ( -1.824 -7.848 -2.842) 8.544 10.178 ( -2.509 4.294 -10.080) 11.240 10.372 ( 0.829 -3.208 7.440) 8.145 10.828 ( 1.616 4.914 2.312) 5.666 10.902 ( 1.326 -0.546 -0.572) 1.544 10.985 ( -0.299 3.176 -0.583) 3.243 11.105 ( -1.388 -1.961 1.429) 2.795 11.476 ( 3.455 13.919 3.835) 14.845 11.675 ( 4.698 1.037 -10.286) 11.355 11.954 ( 7.469 3.264 6.900) 10.679 12.692 ( 14.458 -16.219 -7.058) 22.845======================= Grid point 46 (43/115) =======================q-point: (-0.08 -0.30 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.178 ( -3.458 -0.000 -9.302) 9.924 1.346 ( -6.632 -0.000 -6.397) 9.215 1.478 ( -2.785 -0.000 -1.911) 3.378 1.545 ( 0.020 -0.000 4.722) 4.722 1.766 ( -0.279 -0.000 1.545) 1.570 1.812 ( -0.701 -0.000 -0.717) 1.003 3.370 ( 10.464 0.000 9.025) 13.819 3.488 ( 12.428 0.000 -9.461) 15.620 4.374 ( -0.222 -0.000 4.022) 4.028 4.403 ( 1.672 0.000 -22.670) 22.731 4.829 ( -2.261 -0.000 11.608) 11.826 5.286 ( -1.863 -0.000 -1.906) 2.665 5.684 ( -7.098 -0.000 12.770) 14.610 5.901 ( 5.974 0.000 -9.642) 11.343 7.193 ( -0.612 -0.000 -5.208) 5.244 7.282 ( -11.661 -0.000 3.837) 12.276 7.515 ( -10.350 -0.000 3.041) 10.787 7.914 ( -8.825 -0.000 3.138) 9.366 8.279 ( 6.386 0.000 3.673) 7.366 8.456 ( -11.110 -0.000 -0.170) 11.112 8.485 ( -19.195 -0.000 7.815) 20.725 8.832 ( 0.045 0.000 0.267) 0.271 9.044 ( -0.916 0.000 -17.094) 17.118 9.250 ( -4.449 -0.000 -1.740) 4.777 9.532 ( -1.634 -0.000 -4.216) 4.521 9.884 ( 1.246 0.000 13.276) 13.335 9.975 ( -2.905 -0.000 -10.999) 11.376 10.462 ( 6.890 0.000 5.053) 8.544 10.770 ( 3.045 0.000 0.548) 3.094 10.819 ( 1.849 0.000 -2.106) 2.802 10.942 ( -1.090 -0.000 -3.421) 3.590 11.114 ( 8.519 0.000 -1.977) 8.746 11.343 ( 5.245 0.000 -6.230) 8.144 11.437 ( -3.853 -0.000 11.711) 12.329 11.945 ( 7.910 0.000 9.133) 12.082 12.328 ( 23.170 0.000 -5.778) 23.880======================= Grid point 48 (44/115) =======================q-point: (-0.08 0.20 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( -7.611 -9.229 3.192) 12.381 1.115 ( -5.593 -10.033 3.476) 12.001 1.506 ( -1.632 -2.650 0.329) 3.129 1.707 ( 0.961 0.623 -2.727) 2.958 1.771 ( 1.899 0.557 -0.690) 2.095 1.952 ( -1.412 -3.843 -2.423) 4.757 2.973 ( -6.463 -0.707 13.715) 15.179 3.497 ( 7.818 0.970 -0.087) 7.878 4.090 ( 7.106 1.525 -8.035) 10.834 4.396 ( 3.628 4.309 -0.324) 5.642 4.936 ( -6.298 2.430 11.720) 13.526 5.250 ( -3.120 2.399 -5.153) 6.484 5.598 ( -1.723 -2.137 1.832) 3.300 6.201 ( 8.121 -6.561 -4.308) 11.294 7.002 ( 1.275 1.759 1.249) 2.506 7.389 ( -9.656 4.544 -0.323) 10.676 7.754 ( -13.036 -2.071 -2.840) 13.501 7.876 ( -5.966 2.327 -1.225) 6.520 8.038 ( -12.684 6.499 2.640) 14.494 8.293 ( -10.608 5.454 1.769) 12.058 8.373 ( -7.285 3.789 4.158) 9.204 8.798 ( -1.148 5.402 -1.088) 5.629 9.044 ( -0.098 -7.605 -4.915) 9.056 9.216 ( -3.272 -0.302 3.693) 4.943 9.572 ( 4.713 -3.937 0.823) 6.196 9.813 ( 4.231 -5.385 4.422) 8.152 10.233 ( 3.548 2.893 -5.970) 7.523 10.405 ( 4.546 4.057 8.318) 10.310 10.619 ( 1.115 0.302 -0.357) 1.209 10.746 ( 10.832 -0.653 2.436) 11.122 10.863 ( -1.098 -2.539 0.722) 2.859 11.268 ( 5.293 -4.437 -0.800) 6.953 11.412 ( 1.658 -4.928 -3.266) 6.140 12.057 ( 6.703 -4.819 -4.987) 9.645 12.143 ( 4.413 0.738 -5.546) 7.125 12.508 ( 9.773 -8.254 -7.956) 15.064======================= Grid point 49 (45/115) =======================q-point: (-0.08 0.45 -0.67)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( -1.043 -2.583 3.124) 4.186 1.449 ( -0.158 -2.634 1.774) 3.180 1.500 ( -0.511 0.048 -3.397) 3.435 1.524 ( 0.787 0.246 -2.862) 2.978 1.744 ( 0.006 -1.491 -1.254) 1.949 1.872 ( -0.618 -3.659 -3.813) 5.321 3.282 ( 10.047 7.070 -0.951) 12.322 3.750 ( 11.031 -1.599 -5.408) 12.389 3.838 ( 0.480 0.436 23.311) 23.320 4.417 ( -2.320 1.527 -4.183) 5.021 5.058 ( -2.116 -3.260 5.353) 6.615 5.282 ( -4.642 4.719 7.708) 10.160 5.719 ( 2.300 0.117 -20.387) 20.517 5.969 ( -1.332 -6.903 2.637) 7.509 7.114 ( -4.046 1.333 4.453) 6.163 7.358 ( -5.020 -1.755 1.014) 5.413 7.605 ( -5.178 7.033 -6.323) 10.783 7.746 ( -12.405 -1.687 1.945) 12.669 8.105 ( -14.720 -0.208 4.284) 15.332 8.159 ( -7.744 1.490 1.798) 8.088 8.608 ( -6.770 4.590 -0.443) 8.191 8.747 ( -1.262 0.050 5.542) 5.684 9.184 ( -0.469 -4.058 8.290) 9.242 9.317 ( -1.162 -1.023 -0.119) 1.553 9.721 ( 0.989 0.957 -9.034) 9.138 9.784 ( 1.287 -5.930 -7.095) 9.336 10.173 ( 4.688 -3.021 7.499) 9.346 10.412 ( -0.859 2.305 -6.907) 7.332 10.722 ( -1.133 4.141 6.478) 7.772 10.813 ( 7.672 1.426 0.452) 7.817 10.959 ( -2.424 0.067 3.211) 4.024 11.224 ( -0.720 -0.608 -4.439) 4.538 11.343 ( 5.839 3.579 0.346) 6.857 11.685 ( 10.298 3.754 -6.044) 12.517 11.798 ( 4.610 -0.354 -9.419) 10.493 12.454 ( 23.182 -12.052 -7.145) 27.087======================= Grid point 50 (46/115) =======================q-point: (-0.08 -0.42 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( -0.605 -0.000 -5.718) 5.750 1.403 ( -0.277 -0.000 2.486) 2.502 1.510 ( -0.021 -0.000 -0.094) 0.097 1.512 ( 0.125 0.000 0.708) 0.719 1.749 ( 1.054 0.000 -0.272) 1.089 1.846 ( 2.468 0.000 -1.845) 3.081 3.067 ( 3.916 0.000 5.222) 6.528 3.408 ( 11.743 0.000 -7.099) 13.722 4.238 ( 0.268 -0.000 13.922) 13.924 4.359 ( 1.060 0.000 -2.572) 2.782 5.216 ( -3.027 -0.000 -21.344) 21.558 5.251 ( -0.560 -0.000 7.705) 7.725 5.575 ( -6.207 -0.000 10.921) 12.562 5.942 ( 6.313 0.000 -7.261) 9.622 7.362 ( -7.558 -0.000 8.364) 11.273 7.391 ( -3.068 -0.000 -10.539) 10.977 7.622 ( -8.086 -0.000 4.582) 9.294 8.103 ( 5.853 0.000 1.901) 6.154 8.107 ( -15.776 -0.000 1.256) 15.826 8.660 ( -20.221 -0.000 4.581) 20.733 8.790 ( 4.697 0.000 1.655) 4.980 8.814 ( -17.860 -0.000 0.430) 17.865 9.283 ( 3.844 0.000 1.114) 4.002 9.399 ( -2.064 -0.000 -15.095) 15.235 9.487 ( -5.369 -0.000 8.028) 9.658 9.807 ( -1.709 -0.000 0.336) 1.742 10.157 ( 13.415 0.000 6.241) 14.796 10.219 ( 0.715 0.000 -9.404) 9.432 10.680 ( 7.428 0.000 2.968) 7.999 10.759 ( 1.883 0.000 -4.072) 4.486 11.033 ( -2.236 -0.000 -1.869) 2.915 11.196 ( -0.896 -0.000 -8.547) 8.594 11.224 ( 0.423 -0.000 11.569) 11.576 11.306 ( 10.620 0.000 -4.247) 11.438 11.650 ( 4.480 0.000 2.287) 5.030 11.955 ( 23.575 0.000 -4.533) 24.007======================= Grid point 51 (47/115) =======================q-point: (-0.08 -0.17 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.177 ( -6.554 -3.567 -4.011) 8.471 1.368 ( -8.857 2.025 -4.017) 9.934 1.513 ( -1.443 0.443 0.688) 1.659 1.619 ( 0.929 0.335 4.628) 4.732 1.777 ( 0.084 1.985 0.921) 2.190 1.830 ( 0.279 -3.827 1.890) 4.277 3.123 ( 7.343 -1.338 -4.763) 8.855 3.448 ( 4.225 -2.651 -0.007) 4.988 3.892 ( 1.777 7.928 -2.592) 8.528 4.497 ( 2.445 -4.792 -8.947) 10.440 5.020 ( 0.687 3.890 16.016) 16.496 5.315 ( -2.302 -1.620 -10.299) 10.676 5.631 ( -3.045 -0.341 -0.538) 3.111 5.959 ( 1.027 -2.792 2.237) 3.722 7.071 ( 1.159 2.247 -3.726) 4.502 7.583 ( -9.370 2.719 4.317) 10.669 7.783 ( -5.226 -2.592 2.086) 6.195 8.113 ( -9.327 2.572 2.728) 10.052 8.249 ( 2.837 -4.460 -0.150) 5.288 8.611 ( -10.315 2.316 -3.906) 11.270 8.732 ( -5.976 3.309 -7.049) 9.815 8.807 ( -3.235 -1.615 -1.180) 3.804 8.937 ( -10.934 4.534 2.901) 12.187 9.469 ( -0.719 1.574 -3.326) 3.749 9.481 ( -4.214 -5.488 -0.130) 6.920 9.799 ( 2.919 -0.247 -8.370) 8.868 10.078 ( 0.907 2.697 8.746) 9.197 10.394 ( 7.558 -1.580 4.242) 8.810 10.619 ( 9.208 0.569 -5.222) 10.601 10.680 ( 4.443 3.141 -11.669) 12.875 10.830 ( 2.423 -6.633 -1.220) 7.167 10.882 ( 6.682 -8.460 -3.119) 11.222 11.265 ( 3.517 -0.217 1.666) 3.898 11.819 ( -0.839 -1.687 10.090) 10.265 11.954 ( 4.669 3.707 9.991) 11.634 12.053 ( 6.333 -0.214 12.207) 13.754======================= Grid point 52 (48/115) =======================q-point: (-0.08 0.08 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 167Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.233 ( -6.309 -5.633 -0.000) 8.458 1.236 ( -11.428 -2.239 -0.000) 11.646 1.537 ( -1.445 -0.427 -0.000) 1.507 1.717 ( 0.764 0.526 0.000) 0.927 1.758 ( -0.033 1.897 0.000) 1.897 2.012 ( -1.764 -4.402 -0.000) 4.743 3.019 ( -10.212 -4.098 -0.000) 11.004 3.316 ( 11.002 -2.662 0.000) 11.320 4.054 ( 5.897 3.325 0.000) 6.770 4.159 ( 12.505 11.530 0.000) 17.009 5.040 ( -10.983 -4.461 -0.000) 11.854 5.456 ( -8.692 -0.092 -0.000) 8.692 5.590 ( -1.384 -0.314 -0.000) 1.420 6.032 ( 10.675 -5.470 -0.000) 11.995 6.967 ( 1.092 0.969 0.000) 1.460 7.568 ( -7.702 8.166 0.000) 11.225 7.874 ( -1.455 -0.764 -0.000) 1.644 8.079 ( -6.368 -1.237 -0.000) 6.487 8.258 ( -10.900 5.358 0.000) 12.146 8.412 ( -12.901 1.472 -0.000) 12.985 8.620 ( -10.352 3.282 0.000) 10.860 8.851 ( -4.541 0.082 -0.000) 4.542 9.057 ( 3.660 -7.869 -0.000) 8.679 9.273 ( -6.652 2.710 0.000) 7.182 9.463 ( 3.291 2.119 0.000) 3.914 9.635 ( 8.792 -2.054 0.000) 9.029 10.186 ( 5.832 3.501 0.000) 6.802 10.240 ( 3.841 2.320 0.000) 4.487 10.491 ( 10.912 -2.021 0.000) 11.098 10.610 ( -0.097 -3.417 -0.000) 3.418 10.904 ( -3.154 -3.474 -0.000) 4.692 11.144 ( 7.797 -6.405 -0.000) 10.090 11.377 ( 5.504 -5.787 -0.000) 7.987 12.033 ( 0.872 -1.392 -0.000) 1.642 12.149 ( 2.178 0.793 0.000) 2.318 12.413 ( 8.370 -0.828 0.000) 8.411======================= Grid point 53 (49/115) =======================q-point: (-0.08 0.33 -0.67)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.324 ( -1.995 -2.571 0.178) 3.259 1.423 ( -2.547 -4.222 2.273) 5.429 1.523 ( 0.683 -0.787 -0.907) 1.381 1.598 ( 0.428 1.254 -4.383) 4.579 1.725 ( 2.457 -1.946 -0.599) 3.191 1.947 ( 1.190 1.305 -3.049) 3.524 3.187 ( 7.774 3.027 -6.129) 10.352 3.473 ( -3.445 -2.164 12.421) 13.070 3.718 ( 2.564 -0.308 -2.688) 3.728 4.366 ( 4.269 5.139 10.854) 12.745 5.054 ( -1.036 -1.422 -8.174) 8.361 5.264 ( -6.071 1.530 5.767) 8.512 5.881 ( 1.058 -6.485 0.069) 6.571 5.995 ( 3.242 0.577 -5.049) 6.028 7.052 ( -0.218 -1.499 4.847) 5.078 7.427 ( -8.537 4.202 2.792) 9.916 7.815 ( -2.344 1.993 -3.566) 4.710 7.993 ( -8.788 -0.272 -4.512) 9.882 8.231 ( -9.814 3.916 2.872) 10.950 8.462 ( -9.384 0.343 1.264) 9.475 8.598 ( -13.196 2.872 6.548) 15.009 8.823 ( -12.740 2.156 0.768) 12.944 9.157 ( 0.021 -7.914 -1.044) 7.983 9.315 ( -0.254 -0.761 1.370) 1.587 9.667 ( 2.014 -2.272 6.681) 7.338 9.856 ( 12.059 -1.352 6.172) 13.614 9.935 ( 3.726 3.626 -7.366) 9.016 10.379 ( 4.079 3.356 4.903) 7.207 10.608 ( 8.221 -0.132 2.898) 8.718 10.687 ( -1.412 -2.402 1.813) 3.324 10.973 ( -3.655 -1.361 0.970) 4.019 11.097 ( 8.682 4.889 1.974) 10.157 11.344 ( 7.472 -3.007 -8.651) 11.820 11.843 ( 0.645 -3.788 -14.050) 14.566 11.924 ( 3.005 -0.906 -10.058) 10.536 12.166 ( 18.847 -2.891 -8.809) 21.004======================= Grid point 54 (50/115) =======================q-point: (-0.09 0.47 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.357 ( 1.588 0.000 1.523) 2.201 1.468 ( -0.335 -0.000 -4.263) 4.276 1.499 ( -0.503 -0.000 -0.380) 0.630 1.512 ( 0.158 0.000 -1.200) 1.210 1.748 ( -0.099 -0.000 -0.913) 0.919 1.769 ( 4.537 0.000 0.627) 4.580 3.012 ( -1.946 -0.000 0.241) 1.961 3.345 ( 8.280 0.000 -6.782) 10.702 4.081 ( -8.055 -0.000 8.954) 12.044 4.364 ( 2.088 0.000 2.234) 3.058 5.086 ( 0.754 0.000 4.588) 4.649 5.416 ( -0.278 -0.000 5.205) 5.212 5.629 ( -1.085 -0.000 -9.160) 9.224 5.952 ( 4.864 0.000 -4.449) 6.592 7.233 ( -0.256 -0.000 9.727) 9.731 7.672 ( -1.819 -0.000 -10.172) 10.333 7.719 ( -11.891 -0.000 4.355) 12.663 7.978 ( 5.523 0.000 -0.678) 5.565 8.407 ( -13.886 -0.000 0.065) 13.887 8.567 ( 7.668 0.000 6.134) 9.819 9.020 ( -19.306 -0.000 -0.018) 19.306 9.152 ( 8.254 0.000 -0.490) 8.268 9.155 ( -18.855 -0.000 1.366) 18.905 9.417 ( 2.637 0.000 5.199) 5.830 9.669 ( 20.415 0.000 7.240) 21.661 9.714 ( -5.493 -0.000 -8.915) 10.471 9.808 ( -4.549 -0.000 6.561) 7.984 10.303 ( 2.380 0.000 -3.043) 3.863 10.543 ( 1.544 0.000 1.453) 2.120 10.755 ( 10.623 0.000 -4.038) 11.365 10.966 ( 6.753 0.000 9.628) 11.760 10.988 ( 3.699 0.000 3.527) 5.111 11.112 ( -2.119 -0.000 1.662) 2.693 11.562 ( -0.349 0.000 -17.692) 17.695 11.709 ( 0.636 0.000 -10.128) 10.148 11.742 ( 7.622 0.000 -8.436) 11.369======================= Grid point 55 (51/115) =======================q-point: (-0.09 -0.28 -0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( -2.621 -1.757 -2.847) 4.250 1.470 ( -0.912 -0.614 1.341) 1.734 1.508 ( 0.374 0.480 1.203) 1.348 1.521 ( 0.349 0.429 2.550) 2.609 1.754 ( 1.806 -0.928 -0.688) 2.144 1.802 ( -1.380 -2.725 2.168) 3.745 3.063 ( 3.730 0.892 -3.900) 5.470 3.314 ( 0.783 -6.239 7.834) 10.046 3.974 ( 2.242 13.183 -10.283) 16.869 4.514 ( 4.571 -6.383 9.388) 12.238 4.931 ( -3.859 6.408 -10.796) 13.134 5.499 ( -0.128 -6.690 2.282) 7.070 5.632 ( -1.166 3.060 -2.548) 4.149 5.907 ( -1.700 -2.822 4.949) 5.946 7.196 ( -0.554 1.973 -9.257) 9.481 7.585 ( -2.015 4.660 6.919) 8.582 7.843 ( -3.354 -0.191 0.060) 3.360 8.014 ( 3.719 -3.540 5.358) 7.421 8.406 ( -8.228 -1.937 -4.198) 9.438 8.650 ( 5.525 -0.379 -0.131) 5.540 8.906 ( -6.805 4.452 -3.422) 8.823 9.111 ( -11.988 4.706 3.470) 13.338 9.278 ( -14.671 -0.457 -9.394) 17.427 9.373 ( 5.818 -3.671 0.087) 6.880 9.528 ( 5.684 -4.307 -3.320) 7.866 9.888 ( 6.182 3.656 -8.330) 10.999 9.935 ( 5.990 -1.405 3.700) 7.180 10.157 ( -3.526 3.036 11.429) 12.340 10.608 ( 2.144 -3.643 -4.632) 6.271 10.713 ( 4.346 -8.972 -0.906) 10.011 10.887 ( -1.700 2.640 -10.825) 11.272 10.983 ( -1.039 -3.455 -7.932) 8.714 11.198 ( 3.635 -1.112 -1.767) 4.192 11.551 ( 0.559 0.087 16.846) 16.855 11.659 ( 3.301 5.421 9.517) 11.439 11.686 ( 3.511 2.512 12.344) 13.077======================= Grid point 57 (52/115) =======================q-point: (-0.09 0.22 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( 1.153 -0.469 -0.271) 1.274 1.459 ( -2.764 -3.102 1.284) 4.349 1.541 ( -0.945 0.073 -1.621) 1.878 1.670 ( -0.223 0.672 -2.753) 2.842 1.720 ( -1.121 1.318 -0.657) 1.851 1.939 ( 3.770 7.241 -1.469) 8.294 3.179 ( 7.322 -4.273 -7.402) 11.255 3.402 ( -1.467 -9.517 4.486) 10.623 3.785 ( -4.160 2.432 -2.447) 5.404 4.010 ( -0.750 7.439 13.983) 15.857 5.244 ( -0.305 0.947 2.144) 2.364 5.354 ( -2.941 -0.532 -13.915) 14.233 5.808 ( 0.216 -2.685 4.942) 5.629 5.912 ( 7.405 0.607 2.878) 7.967 6.992 ( -0.162 -2.398 1.103) 2.645 7.590 ( -11.203 2.447 0.569) 11.481 7.854 ( 0.512 1.988 -0.220) 2.065 8.188 ( -1.049 6.052 -3.417) 7.029 8.246 ( -0.405 -3.211 3.865) 5.041 8.516 ( -6.942 5.819 0.411) 9.068 8.943 ( -9.677 -7.733 1.850) 12.525 9.065 ( -10.246 -2.772 -2.099) 10.820 9.159 ( -7.026 -2.494 0.987) 7.520 9.294 ( 2.687 1.399 -0.605) 3.089 9.419 ( 18.048 1.100 4.316) 18.590 9.501 ( -1.977 -1.143 7.807) 8.134 10.009 ( -0.570 4.102 -2.904) 5.058 10.194 ( 1.797 1.537 5.151) 5.668 10.417 ( 4.274 -1.107 3.593) 5.692 10.661 ( 2.911 -3.372 -0.679) 4.506 10.919 ( 6.454 5.753 -0.570) 8.665 11.036 ( -0.450 1.034 1.161) 1.618 11.260 ( 13.439 -2.357 -6.050) 14.925 12.024 ( -0.034 -2.104 -5.936) 6.298 12.044 ( 1.745 -0.860 -6.154) 6.454 12.221 ( 0.080 -2.393 -10.357) 10.630======================= Grid point 58 (53/115) =======================q-point: (-0.10 0.35 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.262 ( 5.564 0.000 1.361) 5.728 1.486 ( 2.394 0.000 -0.653) 2.481 1.540 ( -0.488 -0.000 -1.310) 1.397 1.606 ( -1.475 -0.000 -4.182) 4.435 1.721 ( -1.305 -0.000 0.196) 1.320 1.780 ( -1.515 -0.000 -0.390) 1.564 3.054 ( -1.063 -0.000 -0.052) 1.064 3.379 ( 2.539 0.000 -7.634) 8.045 4.107 ( 3.922 0.000 15.958) 16.432 4.180 ( -12.812 -0.000 2.232) 13.005 5.141 ( 1.131 0.000 -10.565) 10.625 5.284 ( 0.951 0.000 6.235) 6.308 5.706 ( 4.503 0.000 -1.095) 4.634 5.929 ( 1.719 0.000 0.001) 1.719 7.087 ( -0.537 -0.000 4.309) 4.342 7.773 ( 3.730 0.000 -2.326) 4.395 7.908 ( 8.499 0.000 -4.113) 9.442 7.909 ( -13.683 -0.000 1.704) 13.789 8.336 ( 5.977 0.000 3.375) 6.864 8.609 ( -8.713 -0.000 1.187) 8.794 8.960 ( 11.837 0.000 0.166) 11.838 9.069 ( 21.928 0.000 8.135) 23.388 9.232 ( 8.667 0.000 0.056) 8.667 9.343 ( -9.491 -0.000 -2.252) 9.755 9.421 ( -9.601 -0.000 2.404) 9.897 9.758 ( -4.265 -0.000 8.385) 9.408 9.975 ( -9.255 -0.000 -3.286) 9.821 10.314 ( -5.198 -0.000 2.470) 5.755 10.530 ( -5.194 -0.000 5.021) 7.224 10.595 ( 11.704 0.000 -5.851) 13.085 10.708 ( 2.127 0.000 6.747) 7.074 10.830 ( 4.019 0.000 3.171) 5.120 11.177 ( -4.676 -0.000 -0.839) 4.751 11.843 ( 1.344 0.000 -11.376) 11.455 11.928 ( -3.282 -0.000 -9.970) 10.496 11.998 ( -0.774 0.000 -16.044) 16.063======================= Grid point 59 (54/115) =======================q-point: (-0.10 0.60 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.398 ( 1.383 -1.331 1.952) 2.737 1.415 ( -0.181 -0.678 -1.123) 1.324 1.496 ( 0.011 0.106 -0.516) 0.527 1.502 ( -0.421 0.159 0.155) 0.476 1.748 ( 1.683 -1.411 -2.030) 2.991 1.796 ( -2.410 -0.935 2.164) 3.371 3.118 ( 1.840 -3.647 -3.402) 5.316 3.219 ( -7.957 -0.697 4.077) 8.967 4.203 ( 1.067 4.295 0.509) 4.455 4.238 ( -2.352 5.703 -3.131) 6.918 5.234 ( 3.135 -0.121 7.073) 7.738 5.290 ( -2.642 0.270 -5.296) 5.925 5.733 ( 5.562 -3.771 -3.870) 7.754 5.833 ( -4.597 -0.881 4.569) 6.541 7.393 ( 2.591 2.708 2.941) 4.764 7.417 ( 0.153 2.975 -2.855) 4.126 7.828 ( 7.557 -2.685 -1.454) 8.151 7.952 ( -4.618 1.553 -0.332) 4.883 8.470 ( 10.161 -4.778 2.047) 11.414 8.634 ( -6.037 1.176 -2.309) 6.570 8.974 ( 10.782 2.029 3.136) 11.411 9.027 ( 7.250 5.806 -3.952) 10.094 9.326 ( 4.609 -4.692 -3.274) 7.348 9.449 ( -1.703 1.150 3.723) 4.252 9.611 ( 5.695 -5.961 6.258) 10.350 9.830 ( -8.276 -2.459 -5.091) 10.023 9.920 ( 2.631 4.008 -10.881) 11.890 10.099 ( -8.437 5.018 10.489) 14.366 10.653 ( -0.622 -6.420 -1.875) 6.716 10.720 ( -6.078 -5.525 3.311) 8.856 11.110 ( 3.135 -1.841 1.720) 4.022 11.163 ( -0.462 1.942 4.095) 4.556 11.205 ( -3.065 -3.317 1.866) 4.887 11.236 ( -3.138 -1.412 -7.654) 8.391 11.527 ( -2.103 5.229 -0.715) 5.681 11.563 ( -7.467 6.235 1.450) 9.835======================= Grid point 60 (55/115) =======================q-point: (-0.10 -0.15 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 290Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( 2.131 1.220 -0.882) 2.609 1.463 ( 2.388 0.439 -2.267) 3.322 1.508 ( 0.647 -0.718 1.698) 1.954 1.605 ( -0.288 -0.093 4.494) 4.505 1.746 ( 1.362 -1.737 0.975) 2.413 1.943 ( 0.883 1.834 3.787) 4.299 3.031 ( -5.427 1.638 0.705) 5.712 3.480 ( 1.016 1.093 -12.740) 12.827 3.653 ( -2.851 -2.436 11.346) 11.950 4.466 ( -1.297 -2.921 -18.662) 18.934 4.969 ( -1.118 1.329 19.405) 19.482 5.408 ( 3.625 -0.383 -9.381) 10.064 5.736 ( -0.412 2.709 3.972) 4.825 5.982 ( 0.104 0.317 -0.976) 1.032 7.021 ( -0.425 -0.081 -5.182) 5.200 7.600 ( 2.295 -1.919 3.221) 4.396 7.860 ( 0.746 0.100 1.205) 1.421 8.224 ( 5.049 -2.687 7.869) 9.728 8.320 ( -0.013 1.583 -6.678) 6.863 8.614 ( 2.044 -2.523 -0.622) 3.306 8.785 ( -1.003 3.943 -3.814) 5.576 9.066 ( 18.137 -2.135 -0.675) 18.275 9.171 ( 15.251 1.512 -3.670) 15.759 9.348 ( -8.509 -1.260 -2.472) 8.950 9.532 ( -11.786 1.963 -5.274) 13.060 9.647 ( -3.048 -2.030 -7.297) 8.164 10.013 ( 1.805 -3.116 4.859) 6.048 10.302 ( -5.060 1.265 0.156) 5.218 10.541 ( -0.048 -1.577 -7.220) 7.391 10.583 ( -3.049 2.579 -4.791) 6.238 10.945 ( -4.219 3.446 -1.760) 5.725 11.020 ( 4.102 5.818 3.443) 7.907 11.154 ( -6.098 -3.280 0.476) 6.941 11.800 ( 1.490 -0.402 11.877) 11.977 11.847 ( -3.082 -0.040 12.086) 12.473 11.941 ( -3.813 -0.124 14.465) 14.959======================= Grid point 61 (56/115) =======================q-point: (-0.10 0.10 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( 6.105 1.859 0.000) 6.381 1.435 ( 3.884 -2.840 -0.000) 4.811 1.579 ( 0.710 -0.165 0.000) 0.729 1.707 ( -0.720 0.053 -0.000) 0.722 1.782 ( -2.979 1.472 0.000) 3.322 1.885 ( 2.430 8.973 0.000) 9.296 3.144 ( 10.180 0.749 0.000) 10.208 3.267 ( -0.513 -12.738 -0.000) 12.748 3.900 ( -2.507 8.500 0.000) 8.862 4.061 ( -16.492 -2.831 -0.000) 16.733 5.176 ( 4.467 -1.098 0.000) 4.600 5.596 ( 3.041 2.049 0.000) 3.667 5.650 ( 10.579 -0.860 0.000) 10.614 5.766 ( -7.010 2.397 0.000) 7.408 6.996 ( -0.988 -2.997 -0.000) 3.156 7.770 ( -4.180 -4.861 -0.000) 6.411 7.838 ( 1.078 3.589 0.000) 3.747 8.177 ( 2.420 -3.452 -0.000) 4.216 8.225 ( -1.332 13.283 0.000) 13.349 8.622 ( -2.763 1.672 0.000) 3.229 8.811 ( 11.113 -11.568 -0.000) 16.041 8.948 ( 20.074 3.310 0.000) 20.345 9.217 ( 4.103 -4.165 -0.000) 5.847 9.360 ( -6.142 -0.331 -0.000) 6.151 9.377 ( -9.912 0.288 -0.000) 9.917 9.489 ( -5.613 -2.450 -0.000) 6.124 10.100 ( -6.160 2.962 0.000) 6.835 10.180 ( -6.322 -0.232 -0.000) 6.326 10.325 ( -0.025 0.156 0.000) 0.158 10.603 ( 3.784 -1.207 -0.000) 3.972 10.844 ( 2.160 5.465 0.000) 5.876 10.892 ( 8.920 7.741 0.000) 11.811 11.243 ( -3.328 0.650 -0.000) 3.391 12.073 ( 1.913 -1.198 -0.000) 2.257 12.128 ( -3.108 -1.407 -0.000) 3.411 12.359 ( -2.006 -3.641 -0.000) 4.157======================= Grid point 62 (57/115) =======================q-point: (-0.10 0.23 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.066 ( 11.407 0.000 1.982) 11.578 1.353 ( 11.236 0.000 1.734) 11.369 1.510 ( 5.837 0.000 0.764) 5.887 1.700 ( -1.159 -0.000 -2.684) 2.924 1.786 ( -3.360 -0.000 -0.534) 3.403 1.817 ( -1.086 -0.000 -0.539) 1.212 3.002 ( 2.803 0.000 4.783) 5.544 3.555 ( -5.885 -0.000 -5.989) 8.397 3.714 ( 4.650 0.000 10.728) 11.692 4.452 ( -14.473 -0.000 -1.677) 14.570 5.153 ( 3.553 0.000 1.917) 4.038 5.372 ( -0.676 0.000 -11.337) 11.357 5.532 ( 6.326 0.000 6.235) 8.882 5.911 ( -3.639 -0.000 2.970) 4.697 7.072 ( -1.753 -0.000 0.429) 1.805 7.696 ( 11.225 0.000 -3.437) 11.739 7.777 ( 7.039 0.000 -0.270) 7.044 8.159 ( 7.818 0.000 1.027) 7.885 8.170 ( -13.396 -0.000 -0.682) 13.413 8.508 ( 19.647 0.000 5.821) 20.491 8.697 ( 12.512 0.000 2.183) 12.701 8.731 ( -6.211 -0.000 0.619) 6.242 9.192 ( 3.346 0.000 -7.555) 8.263 9.401 ( 5.507 0.000 -0.452) 5.526 9.433 ( 2.098 0.000 1.892) 2.825 9.656 ( -1.049 -0.000 5.912) 6.005 10.223 ( -8.800 -0.000 -3.611) 9.512 10.443 ( -10.329 -0.000 0.437) 10.338 10.460 ( -5.510 -0.000 11.878) 13.093 10.604 ( -6.545 -0.000 0.531) 6.567 10.663 ( -3.632 -0.000 0.354) 3.649 10.741 ( 0.942 0.000 1.109) 1.455 11.298 ( -4.677 -0.000 -1.785) 5.006 11.964 ( 4.576 0.000 -5.783) 7.375 12.159 ( -3.567 -0.000 -5.226) 6.327 12.286 ( 0.146 0.000 -10.980) 10.981======================= Grid point 63 (58/115) =======================q-point: (-0.10 0.48 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( 3.070 -2.381 5.272) 6.549 1.435 ( 3.583 -0.124 1.795) 4.009 1.502 ( 0.741 0.869 -0.327) 1.188 1.527 ( -0.264 0.963 -3.880) 4.007 1.765 ( 0.427 1.054 -0.386) 1.201 1.793 ( -0.282 -0.179 -1.181) 1.228 3.199 ( -10.015 -1.031 1.966) 10.259 3.385 ( -6.016 -7.416 -3.727) 10.251 4.027 ( -3.395 13.391 9.612) 16.830 4.612 ( -5.346 -6.567 -13.121) 15.617 4.828 ( 7.026 3.915 12.300) 14.696 5.474 ( 2.262 -9.304 0.005) 9.575 5.612 ( 0.824 7.786 1.056) 7.901 5.893 ( -0.153 -2.792 -2.937) 4.055 7.185 ( 0.571 1.543 7.463) 7.642 7.485 ( 8.017 2.289 -5.571) 10.027 7.730 ( 7.422 -3.227 -3.071) 8.656 8.039 ( 4.630 4.689 -3.947) 7.681 8.262 ( 3.718 -5.820 0.762) 6.949 8.643 ( 9.323 5.047 -0.976) 10.646 8.788 ( 10.886 1.916 -1.336) 11.134 8.795 ( 7.357 2.299 0.268) 7.712 9.091 ( 4.180 -0.694 15.211) 15.790 9.433 ( 1.621 -7.386 -3.795) 8.461 9.554 ( 1.972 0.767 2.975) 3.651 9.870 ( 4.718 3.472 -10.684) 12.185 9.993 ( -2.951 0.563 10.655) 11.070 10.288 ( -10.622 -1.778 -5.913) 12.286 10.712 ( -6.792 -1.467 3.720) 7.881 10.797 ( -1.546 -3.458 -0.759) 3.863 10.940 ( -5.099 -0.141 10.185) 11.391 10.992 ( -3.840 -4.056 6.702) 8.724 11.265 ( -3.489 -0.348 2.248) 4.165 11.561 ( -0.519 -4.372 -14.692) 15.337 11.778 ( -7.719 2.256 -9.429) 12.393 11.846 ( -14.122 5.808 -5.423) 16.204======================= Grid point 64 (59/115) =======================q-point: (-0.10 -0.27 0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( 2.354 1.370 -3.674) 4.573 1.438 ( 4.689 0.378 -3.825) 6.063 1.491 ( -0.358 0.322 1.460) 1.537 1.518 ( -0.323 -0.096 4.181) 4.194 1.718 ( 0.264 -1.538 -0.302) 1.589 1.834 ( 1.592 2.521 4.273) 5.210 3.222 ( -10.088 -0.974 -3.377) 10.683 3.519 ( -7.064 2.762 10.274) 12.770 3.814 ( -2.827 -3.073 -18.063) 18.539 4.541 ( 0.714 -6.585 13.354) 14.907 4.925 ( -2.200 6.881 -12.027) 14.030 5.463 ( 4.188 -4.742 -0.100) 6.327 5.662 ( -0.094 5.627 0.219) 5.632 5.918 ( 1.929 0.581 4.728) 5.139 7.164 ( 0.558 0.028 -7.842) 7.862 7.443 ( 5.255 -0.823 4.579) 7.019 7.806 ( 3.572 1.416 0.449) 3.869 7.926 ( 8.463 -3.978 6.269) 11.258 8.359 ( 9.647 1.965 -4.034) 10.639 8.503 ( 11.344 -5.873 2.942) 13.108 8.747 ( 10.090 -0.489 -2.585) 10.427 8.804 ( 3.409 1.875 1.405) 4.136 9.111 ( 4.485 0.965 -12.747) 13.547 9.472 ( 2.149 -4.482 -4.163) 6.484 9.623 ( 2.182 7.305 1.428) 7.757 9.787 ( 2.675 -3.506 11.758) 12.558 9.993 ( -8.316 0.538 -9.076) 12.321 10.348 ( -7.360 2.945 7.077) 10.626 10.716 ( -5.258 -1.680 -5.153) 7.552 10.801 ( 0.584 -1.275 -5.393) 5.572 10.973 ( -0.336 1.845 -4.573) 4.943 11.138 ( -6.233 6.696 -0.678) 9.173 11.253 ( -3.998 -1.809 -3.883) 5.859 11.624 ( -8.296 -5.440 8.339) 12.960 11.675 ( -6.446 0.475 11.191) 12.924 11.831 ( -13.526 5.422 12.316) 19.079======================= Grid point 66 (60/115) =======================q-point: (-0.11 0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( 17.110 0.000 0.000) 17.110 1.002 ( 21.171 0.000 0.000) 21.171 1.229 ( 20.823 0.000 0.000) 20.823 1.752 ( -1.155 -0.000 -0.000) 1.155 1.836 ( -1.165 -0.000 -0.000) 1.165 1.836 ( -0.361 -0.000 -0.000) 0.361 2.834 ( 4.307 0.000 0.000) 4.307 3.578 ( 0.109 0.000 0.000) 0.109 3.790 ( -10.404 -0.000 -0.000) 10.404 4.740 ( -10.727 -0.000 -0.000) 10.727 5.078 ( 3.970 0.000 0.000) 3.970 5.310 ( 4.856 0.000 0.000) 4.856 5.563 ( -5.920 -0.000 -0.000) 5.920 5.973 ( -5.898 -0.000 -0.000) 5.898 7.107 ( -1.897 -0.000 -0.000) 1.897 7.431 ( 17.044 0.000 0.000) 17.044 7.676 ( 7.990 0.000 0.000) 7.990 7.982 ( 8.698 0.000 0.000) 8.698 8.158 ( 8.019 0.000 0.000) 8.019 8.424 ( -11.131 -0.000 -0.000) 11.131 8.440 ( 10.009 0.000 0.000) 10.009 8.828 ( -4.308 -0.000 -0.000) 4.308 9.251 ( 9.912 0.000 0.000) 9.912 9.319 ( 4.943 0.000 0.000) 4.943 9.329 ( -2.042 -0.000 -0.000) 2.042 9.601 ( -0.332 -0.000 -0.000) 0.332 10.362 ( -2.220 -0.000 -0.000) 2.220 10.398 ( -5.160 -0.000 -0.000) 5.160 10.696 ( -0.674 -0.000 -0.000) 0.674 10.701 ( -12.879 -0.000 -0.000) 12.879 10.771 ( -7.158 -0.000 -0.000) 7.158 10.779 ( -8.787 -0.000 -0.000) 8.787 11.414 ( -4.841 -0.000 -0.000) 4.841 11.891 ( 8.400 0.000 0.000) 8.400 12.264 ( -2.229 -0.000 -0.000) 2.229 12.392 ( 0.673 0.000 0.000) 0.673======================= Grid point 67 (61/115) =======================q-point: (-0.11 0.36 -0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( 6.040 -5.622 8.384) 11.764 1.144 ( 12.608 1.974 8.790) 15.496 1.467 ( 3.689 -2.601 1.864) 4.884 1.637 ( -0.898 0.434 -4.938) 5.038 1.783 ( -0.639 1.759 -1.273) 2.263 1.836 ( -0.126 -2.145 -1.797) 2.801 3.266 ( -6.866 -0.768 14.008) 15.619 3.581 ( -8.395 -0.517 -1.009) 8.471 3.897 ( 1.690 0.112 4.987) 5.267 4.491 ( 1.955 1.629 -0.153) 2.549 5.057 ( -2.241 2.151 -11.089) 11.516 5.310 ( -2.517 -2.598 6.001) 7.007 5.592 ( 0.904 3.728 4.261) 5.733 5.974 ( 0.136 -4.208 -6.148) 7.451 7.095 ( -1.175 2.219 2.620) 3.629 7.360 ( 12.494 -0.978 -3.049) 12.898 7.628 ( 10.575 -3.267 -3.594) 11.637 7.921 ( 7.376 3.133 -1.436) 8.141 8.239 ( 6.796 6.019 0.437) 9.089 8.464 ( 1.322 -4.001 6.022) 7.350 8.533 ( 13.731 10.508 -3.503) 17.641 8.787 ( 0.230 -2.349 -0.453) 2.403 8.855 ( -0.968 -0.756 2.557) 2.836 9.351 ( 6.967 -5.104 0.695) 8.665 9.412 ( 4.699 -1.167 2.669) 5.529 9.819 ( 0.499 -3.611 7.551) 8.385 10.114 ( -2.830 2.722 -11.871) 12.504 10.548 ( -6.993 0.411 -3.693) 7.919 10.725 ( -1.052 2.065 6.309) 6.721 10.794 ( -7.363 -0.071 2.802) 7.878 10.858 ( -1.878 -1.639 4.325) 4.992 11.101 ( -11.655 -7.767 4.521) 14.718 11.321 ( -2.308 0.454 -2.846) 3.692 11.792 ( 1.761 -9.148 -9.385) 13.224 12.085 ( -7.957 2.813 -4.936) 9.777 12.217 ( -10.967 1.428 -5.682) 12.434======================= Grid point 68 (62/115) =======================q-point: (-0.11 -0.39 0.61)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.397 ( 0.459 -0.204 -6.159) 6.179 1.397 ( 0.459 0.204 6.159) 6.179 1.462 ( 0.989 0.783 -3.186) 3.427 1.462 ( 0.989 -0.783 3.186) 3.427 1.745 ( -0.220 -1.079 -2.050) 2.327 1.745 ( -0.220 1.079 2.050) 2.327 3.513 ( -9.033 -7.350 -5.696) 12.964 3.513 ( -9.033 7.350 5.696) 12.964 4.268 ( -4.468 1.201 -16.974) 17.593 4.268 ( -4.468 -1.201 16.974) 17.593 5.172 ( 5.323 3.627 -16.310) 17.536 5.172 ( 5.323 -3.627 16.310) 17.536 5.762 ( 0.983 -8.095 -4.774) 9.449 5.762 ( 0.983 8.095 4.774) 9.449 7.243 ( 5.103 -2.355 -4.366) 7.117 7.243 ( 5.103 2.355 4.366) 7.117 7.703 ( 6.940 -7.200 2.775) 10.378 7.703 ( 6.940 7.200 -2.775) 10.378 8.177 ( 12.037 0.086 -1.957) 12.196 8.177 ( 12.037 -0.086 1.957) 12.196 8.706 ( 2.189 -4.193 -0.890) 4.813 8.706 ( 2.189 4.193 0.890) 4.813 9.377 ( 1.281 -1.970 -13.251) 13.458 9.377 ( 1.281 1.970 13.251) 13.458 9.534 ( 3.041 -3.988 -4.911) 7.019 9.534 ( 3.041 3.988 4.911) 7.019 10.275 ( -1.847 2.254 -9.231) 9.680 10.275 ( -1.847 -2.254 9.231) 9.680 10.849 ( -2.447 -0.000 -0.980) 2.636 10.849 ( -2.447 0.000 0.980) 2.636 11.072 ( 1.087 -1.590 -5.825) 6.135 11.072 ( 1.087 1.590 5.825) 6.135 11.555 ( -7.328 -2.106 -10.241) 12.768 11.555 ( -7.328 2.106 10.241) 12.768 11.959 ( -16.867 -15.811 -6.547) 24.028 11.959 ( -16.867 15.811 6.547) 24.028======================= Grid point 75 (63/115) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( -0.000 0.000 -16.837) 16.837 0.791 ( -0.000 0.000 -18.312) 18.312 1.179 ( -0.000 0.000 -15.137) 15.137 1.666 ( 0.000 -0.000 5.097) 5.097 1.806 ( 0.000 -0.000 2.255) 2.255 1.816 ( 0.000 -0.000 1.174) 1.174 3.499 ( -0.000 0.000 -35.666) 35.666 3.706 ( -0.000 0.000 -5.724) 5.724 3.825 ( 0.000 -0.000 8.326) 8.326 4.514 ( 0.000 -0.000 12.301) 12.301 5.127 ( -0.000 0.000 -8.124) 8.124 5.465 ( 0.000 -0.000 14.511) 14.511 5.678 ( 0.000 -0.000 19.605) 19.605 5.788 ( -0.000 0.000 -14.501) 14.501 7.021 ( -0.000 0.000 -1.050) 1.050 7.150 ( -0.000 0.000 -0.524) 0.524 7.311 ( 0.000 -0.000 3.074) 3.074 7.846 ( 0.000 -0.000 3.339) 3.339 8.111 ( 0.000 -0.000 2.558) 2.558 8.152 ( -0.000 0.000 -3.116) 3.116 8.544 ( 0.000 -0.000 5.746) 5.746 8.678 ( -0.000 0.000 -16.589) 16.589 8.850 ( 0.000 -0.000 4.802) 4.802 9.074 ( -0.000 0.000 -5.835) 5.835 9.320 ( -0.000 0.000 -5.750) 5.750 9.717 ( -0.000 0.000 -6.448) 6.448 10.257 ( 0.000 -0.000 13.127) 13.127 10.657 ( 0.000 -0.000 3.755) 3.755 10.799 ( -0.000 0.000 -0.870) 0.870 10.827 ( -0.000 0.000 -0.205) 0.205 10.961 ( 0.000 -0.000 1.563) 1.563 11.309 ( -0.000 0.000 -9.364) 9.364 11.388 ( 0.000 -0.000 6.405) 6.405 11.462 ( 0.000 -0.000 6.630) 6.630 12.246 ( 0.000 -0.000 3.779) 3.779 12.775 ( -0.000 0.000 -5.757) 5.757======================= Grid point 76 (64/115) =======================q-point: (-0.12 0.13 -0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.449 ( -0.000 -19.553 -0.000) 19.553 0.588 ( -0.000 -24.262 -0.000) 24.262 0.808 ( -0.000 -32.803 -0.000) 32.803 1.772 ( 0.000 0.467 0.000) 0.467 1.839 ( 0.000 0.097 0.000) 0.097 1.871 ( -0.000 -1.733 -0.000) 1.733 2.725 ( 0.000 2.827 0.000) 2.827 3.580 ( 0.000 0.375 0.000) 0.375 4.112 ( -0.000 -4.221 -0.000) 4.221 4.857 ( 0.000 9.773 0.000) 9.773 4.863 ( 0.000 1.833 0.000) 1.833 5.186 ( 0.000 7.639 0.000) 7.639 5.771 ( 0.000 2.720 0.000) 2.720 6.248 ( -0.000 -9.775 -0.000) 9.775 7.022 ( -0.000 -2.890 -0.000) 2.890 7.104 ( 0.000 3.655 0.000) 3.655 7.356 ( -0.000 -0.518 -0.000) 0.518 7.883 ( 0.000 2.524 0.000) 2.524 8.031 ( 0.000 6.177 0.000) 6.177 8.071 ( 0.000 13.919 0.000) 13.919 8.074 ( -0.000 -5.564 -0.000) 5.564 8.915 ( -0.000 -0.240 -0.000) 0.240 9.020 ( -0.000 -3.507 -0.000) 3.507 9.099 ( 0.000 8.393 0.000) 8.393 9.684 ( -0.000 -6.496 -0.000) 6.496 9.746 ( -0.000 -5.266 -0.000) 5.266 10.401 ( 0.000 1.238 0.000) 1.238 10.460 ( 0.000 4.982 0.000) 4.982 10.818 ( -0.000 -0.553 -0.000) 0.553 10.834 ( 0.000 6.875 0.000) 6.875 10.966 ( 0.000 0.251 0.000) 0.251 11.173 ( -0.000 -8.821 -0.000) 8.821 11.489 ( 0.000 2.767 0.000) 2.767 11.911 ( -0.000 -19.431 -0.000) 19.431 12.351 ( -0.000 -4.727 -0.000) 4.727 12.684 ( 0.000 0.769 0.000) 0.769======================= Grid point 77 (65/115) =======================q-point: (-0.12 0.38 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 170Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( 0.000 -8.653 8.109) 11.858 1.220 ( 0.000 -10.736 6.992) 12.812 1.484 ( 0.000 -5.150 1.824) 5.463 1.651 ( -0.000 0.048 -5.084) 5.084 1.799 ( -0.000 0.655 -2.361) 2.450 1.875 ( 0.000 -2.946 -2.722) 4.011 3.368 ( 0.000 4.433 30.803) 31.120 3.665 ( -0.000 0.867 2.371) 2.525 3.983 ( 0.000 -8.359 -8.509) 11.928 4.324 ( -0.000 5.802 -3.780) 6.925 4.993 ( -0.000 5.792 -1.706) 6.038 5.368 ( -0.000 10.741 9.630) 14.426 5.586 ( 0.000 -4.434 2.521) 5.100 6.082 ( 0.000 -10.022 -18.220) 20.794 7.073 ( 0.000 -1.622 -0.337) 1.656 7.095 ( -0.000 0.940 1.071) 1.425 7.382 ( 0.000 -0.720 2.454) 2.557 7.742 ( -0.000 4.327 -3.885) 5.815 7.839 ( -0.000 12.666 4.269) 13.366 7.960 ( -0.000 1.293 0.600) 1.425 8.509 ( 0.000 -2.943 9.900) 10.328 8.729 ( -0.000 7.544 -3.429) 8.287 8.987 ( 0.000 -1.177 4.418) 4.572 9.223 ( 0.000 -0.996 2.820) 2.990 9.603 ( 0.000 -17.106 -7.640) 18.734 9.946 ( 0.000 -7.421 3.495) 8.203 10.127 ( -0.000 2.979 -9.610) 10.061 10.578 ( -0.000 4.913 -5.217) 7.166 10.712 ( -0.000 4.953 9.198) 10.446 10.851 ( 0.000 -0.414 0.868) 0.961 11.013 ( 0.000 -2.589 -0.431) 2.625 11.297 ( -0.000 3.579 -5.192) 6.306 11.428 ( 0.000 -3.414 4.465) 5.621 12.046 ( 0.000 -3.638 -6.223) 7.208 12.294 ( -0.000 11.413 -6.682) 13.225 12.581 ( 0.000 -23.472 -4.920) 23.982======================= Grid point 78 (66/115) =======================q-point: (-0.12 -0.37 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( -0.000 4.596 -6.519) 7.977 1.365 ( -0.000 0.077 -8.511) 8.511 1.422 ( 0.000 -1.402 4.761) 4.963 1.501 ( -0.000 -0.016 -1.892) 1.892 1.714 ( -0.000 1.687 2.150) 2.733 1.788 ( 0.000 -0.686 -1.733) 1.864 3.613 ( -0.000 2.836 2.272) 3.634 3.870 ( 0.000 -5.820 -2.243) 6.238 4.245 ( -0.000 4.434 3.629) 5.730 4.617 ( 0.000 -9.127 5.545) 10.679 4.851 ( -0.000 5.008 18.700) 19.359 5.084 ( -0.000 -4.221 -24.222) 24.587 5.473 ( -0.000 12.024 -1.995) 12.189 6.023 ( 0.000 -9.250 0.852) 9.289 7.066 ( -0.000 0.279 -1.003) 1.041 7.124 ( 0.000 -2.901 0.558) 2.954 7.379 ( -0.000 7.434 -4.180) 8.528 7.658 ( 0.000 -0.933 5.690) 5.766 7.841 ( 0.000 0.989 6.777) 6.849 8.103 ( 0.000 -7.812 1.342) 7.926 8.521 ( -0.000 9.505 1.600) 9.639 8.716 ( 0.000 -1.073 0.715) 1.290 9.244 ( -0.000 -0.774 -4.005) 4.079 9.461 ( -0.000 2.836 -15.940) 16.191 9.468 ( 0.000 -5.359 8.994) 10.469 9.638 ( 0.000 -8.172 -2.058) 8.427 10.151 ( -0.000 5.289 -9.556) 10.922 10.377 ( 0.000 -3.575 7.402) 8.220 10.852 ( -0.000 5.157 1.935) 5.508 10.898 ( -0.000 0.306 1.374) 1.408 10.994 ( -0.000 2.232 -5.716) 6.137 11.087 ( 0.000 -1.761 5.541) 5.815 11.511 ( -0.000 15.200 3.122) 15.518 11.722 ( -0.000 1.087 -9.822) 9.882 12.030 ( -0.000 3.733 6.495) 7.491 12.837 ( 0.000 -17.586 -6.847) 18.872======================= Grid point 79 (67/115) =======================q-point: (-0.13 -0.24 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( -3.594 -0.000 -12.098) 12.621 1.202 ( -6.865 -0.000 -12.432) 14.201 1.416 ( -2.965 -0.000 -5.295) 6.069 1.549 ( 0.346 0.000 5.666) 5.676 1.757 ( -0.440 -0.000 2.570) 2.607 1.798 ( -0.533 -0.000 0.452) 0.699 3.574 ( 9.151 0.000 7.627) 11.913 3.718 ( 10.341 0.000 -9.385) 13.965 4.341 ( -2.630 -0.000 6.585) 7.090 4.358 ( -5.490 -0.000 -36.861) 37.267 4.919 ( 10.928 0.000 21.673) 24.272 5.264 ( -0.516 -0.000 -3.802) 3.837 5.488 ( -12.966 -0.000 16.986) 21.369 6.000 ( 3.791 0.000 -9.792) 10.500 7.102 ( -6.277 -0.000 0.759) 6.322 7.184 ( -0.356 -0.000 -3.419) 3.438 7.326 ( -7.924 -0.000 3.047) 8.490 7.798 ( -3.550 -0.000 4.287) 5.566 8.153 ( -13.386 -0.000 8.714) 15.972 8.285 ( -6.299 -0.000 -2.884) 6.928 8.382 ( 4.077 0.000 5.330) 6.710 8.797 ( -2.655 -0.000 2.704) 3.790 9.036 ( -0.133 0.000 -18.228) 18.228 9.198 ( -1.072 -0.000 -4.890) 5.006 9.493 ( -1.956 -0.000 -8.048) 8.282 9.911 ( -2.997 -0.000 -9.988) 10.428 9.928 ( 2.428 0.000 15.812) 15.998 10.539 ( 1.602 0.000 5.985) 6.195 10.807 ( 0.850 0.000 2.957) 3.077 10.848 ( 1.260 0.000 -4.238) 4.421 10.927 ( -0.187 -0.000 -1.308) 1.321 11.221 ( 2.801 0.000 6.027) 6.646 11.371 ( -2.540 -0.000 6.882) 7.335 11.453 ( 4.944 0.000 -9.992) 11.148 12.086 ( 5.805 0.000 7.035) 9.120 12.734 ( 16.479 0.000 -7.510) 18.110======================= Grid point 81 (68/115) =======================q-point: (-0.13 0.26 -0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -5.204 -12.965 3.141) 14.319 1.073 ( 1.038 -15.405 5.577) 16.416 1.463 ( -2.544 -7.664 2.023) 8.325 1.724 ( 0.728 0.492 -2.786) 2.921 1.815 ( 2.308 -0.929 -1.125) 2.730 1.929 ( -0.978 -3.310 -1.973) 3.976 2.874 ( -3.440 2.530 17.993) 18.493 3.595 ( 2.408 0.439 1.456) 2.848 4.177 ( 0.867 -8.545 -8.063) 11.780 4.428 ( 1.620 9.492 -8.070) 12.563 4.898 ( 1.063 4.651 12.518) 13.396 5.182 ( -3.382 6.651 4.516) 8.722 5.599 ( 1.217 1.640 -2.474) 3.208 6.335 ( 5.206 -9.874 -8.572) 14.074 7.025 ( 1.126 2.454 1.230) 2.967 7.198 ( -9.208 -0.032 0.468) 9.220 7.483 ( -11.484 -0.287 -1.395) 11.572 7.805 ( -5.099 7.531 0.503) 9.109 7.837 ( -4.238 6.122 0.980) 7.510 8.056 ( -11.075 7.945 0.305) 13.633 8.317 ( -0.960 -4.196 8.429) 9.464 8.795 ( 0.576 8.811 -2.378) 9.144 8.986 ( -4.041 -0.786 -0.903) 4.215 9.180 ( -1.118 -4.511 2.538) 5.296 9.691 ( 6.292 -9.430 -5.011) 12.395 9.866 ( 1.376 -7.312 3.091) 8.057 10.278 ( 1.327 3.473 -6.038) 7.091 10.479 ( 2.687 5.099 10.087) 11.617 10.642 ( 1.090 4.665 -1.947) 5.172 10.842 ( 0.003 -1.623 0.170) 1.632 10.927 ( 6.002 -0.338 2.653) 6.570 11.338 ( 2.443 -2.247 -0.522) 3.360 11.413 ( -1.156 -2.774 -2.412) 3.853 12.130 ( 1.440 -3.819 -3.776) 5.560 12.335 ( 12.872 -2.904 -7.651) 15.253 12.648 ( 3.715 -15.087 -6.377) 16.795======================= Grid point 82 (69/115) =======================q-point: (-0.13 0.51 -0.62)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.305 ( -0.468 -3.801 4.399) 5.832 1.444 ( -0.359 -1.911 1.508) 2.461 1.490 ( -0.445 1.115 -3.499) 3.700 1.546 ( 1.319 -0.747 -4.362) 4.618 1.721 ( -1.660 0.997 -1.870) 2.692 1.863 ( -0.519 -2.511 -4.006) 4.756 3.488 ( 10.273 4.074 -1.043) 11.100 3.793 ( -0.745 1.755 15.815) 15.929 4.026 ( 10.903 -4.903 5.549) 13.180 4.354 ( -2.159 2.390 0.863) 3.334 4.900 ( -12.402 -0.691 2.096) 12.597 5.275 ( 2.441 6.939 6.221) 9.633 5.763 ( 1.984 -2.630 -24.839) 25.056 5.936 ( -1.814 -7.750 6.556) 10.312 7.059 ( -0.850 1.461 1.846) 2.503 7.235 ( -7.674 -2.578 -0.875) 8.142 7.522 ( -3.002 5.864 -4.701) 8.092 7.562 ( -5.595 1.240 4.734) 7.433 7.825 ( -10.709 3.201 5.227) 12.339 8.088 ( -2.411 -4.758 2.638) 5.951 8.521 ( -2.313 8.972 -0.224) 9.268 8.715 ( -1.748 -1.418 3.469) 4.136 9.184 ( 0.430 -1.914 12.123) 12.281 9.303 ( -0.653 -3.909 -1.628) 4.285 9.749 ( 1.754 -0.695 -9.898) 10.076 9.800 ( 0.203 -7.801 -10.913) 13.416 10.223 ( 1.138 -4.063 7.068) 8.231 10.365 ( -2.844 3.997 -7.843) 9.251 10.732 ( 1.403 6.967 7.397) 10.258 10.893 ( -1.229 -0.304 1.394) 1.883 10.970 ( 5.357 0.574 -1.075) 5.493 11.176 ( -3.656 -0.348 -5.244) 6.402 11.439 ( 3.785 5.859 0.506) 6.993 11.870 ( 5.899 2.821 -6.602) 9.292 11.882 ( 5.037 2.746 -4.189) 7.104 12.827 ( 13.942 -15.982 -6.287) 22.121======================= Grid point 83 (70/115) =======================q-point: (-0.14 -0.36 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( -0.946 -0.000 -7.575) 7.634 1.399 ( -0.151 -0.000 1.570) 1.578 1.493 ( -2.013 -0.000 -0.093) 2.015 1.505 ( -0.373 -0.000 -0.931) 1.003 1.748 ( -1.346 -0.000 0.075) 1.348 1.853 ( -1.502 -0.000 -3.297) 3.623 3.223 ( 11.313 0.000 5.050) 12.389 3.653 ( 12.797 0.000 -7.064) 14.617 4.287 ( 5.137 0.000 21.044) 21.661 4.348 ( -2.449 -0.000 -1.255) 2.752 5.150 ( -3.526 -0.000 -29.236) 29.448 5.252 ( 0.833 0.000 5.119) 5.186 5.424 ( -9.829 -0.000 12.245) 15.702 6.050 ( 4.572 0.000 -4.547) 6.448 7.192 ( -8.412 -0.000 4.996) 9.784 7.331 ( -2.914 -0.000 -8.382) 8.874 7.464 ( -8.896 -0.000 2.541) 9.252 7.836 ( -10.967 -0.000 4.469) 11.843 8.202 ( 4.466 0.000 3.917) 5.940 8.269 ( -18.899 -0.000 8.835) 20.862 8.522 ( -12.104 -0.000 -1.918) 12.255 8.817 ( -1.678 -0.000 1.682) 2.376 9.302 ( -1.088 -0.000 -3.114) 3.298 9.387 ( 0.268 0.000 -16.495) 16.497 9.459 ( 2.786 0.000 11.800) 12.124 9.784 ( -1.107 -0.000 -4.138) 4.284 10.195 ( -3.123 -0.000 -10.408) 10.867 10.347 ( 5.974 0.000 6.488) 8.819 10.744 ( -1.662 -0.000 2.391) 2.912 10.818 ( 6.366 0.000 1.853) 6.630 10.990 ( -2.555 -0.000 -0.898) 2.708 11.171 ( -1.573 -0.000 -4.803) 5.054 11.248 ( 2.076 0.000 5.347) 5.736 11.521 ( 9.788 0.000 -9.480) 13.627 11.774 ( 8.218 0.000 6.527) 10.495 12.460 ( 25.811 0.000 -7.028) 26.751======================= Grid point 85 (71/115) =======================q-point: (-0.14 0.14 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 167Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.044 ( -6.476 -12.202 -0.000) 13.814 1.085 ( -8.374 -10.200 -0.000) 13.197 1.501 ( -2.538 -3.543 -0.000) 4.358 1.735 ( 0.992 0.671 0.000) 1.198 1.777 ( 1.945 0.624 0.000) 2.043 1.978 ( -1.569 -4.634 -0.000) 4.893 2.827 ( -8.978 -0.255 -0.000) 8.981 3.499 ( 6.990 -0.683 0.000) 7.023 4.180 ( 6.332 -0.057 0.000) 6.332 4.414 ( 13.224 10.963 0.000) 17.177 4.799 ( -12.360 -1.328 -0.000) 12.431 5.289 ( -8.503 0.560 -0.000) 8.521 5.592 ( 1.544 1.727 0.000) 2.316 6.238 ( 10.244 -7.959 -0.000) 12.973 6.991 ( 1.340 1.798 0.000) 2.243 7.391 ( -10.155 6.329 0.000) 11.966 7.788 ( -12.548 -2.527 -0.000) 12.800 7.888 ( -5.911 1.876 0.000) 6.202 8.007 ( -13.778 6.644 0.000) 15.296 8.256 ( -3.394 -3.458 -0.000) 4.845 8.347 ( -15.601 13.052 0.000) 20.341 8.810 ( -0.491 5.403 0.000) 5.425 9.132 ( -7.369 3.487 0.000) 8.152 9.146 ( 2.536 -11.393 -0.000) 11.672 9.565 ( 8.432 -1.512 0.000) 8.566 9.763 ( 4.721 -5.297 -0.000) 7.096 10.297 ( 4.515 3.427 0.000) 5.668 10.305 ( 2.833 2.030 0.000) 3.485 10.624 ( 1.631 0.309 0.000) 1.660 10.718 ( 11.183 -0.631 0.000) 11.201 10.857 ( -1.498 -2.967 -0.000) 3.324 11.280 ( 5.152 -5.111 -0.000) 7.257 11.445 ( 1.422 -5.385 -0.000) 5.570 12.110 ( 6.047 -6.235 -0.000) 8.686 12.200 ( 4.773 -0.004 0.000) 4.773 12.597 ( 9.373 -6.718 -0.000) 11.532======================= Grid point 86 (72/115) =======================q-point: (-0.14 0.39 -0.61)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.278 ( -2.450 -5.036 1.026) 5.694 1.395 ( -0.598 -5.932 3.005) 6.676 1.530 ( 0.119 -0.679 -1.021) 1.233 1.613 ( 1.090 1.278 -4.468) 4.774 1.778 ( 2.122 -2.862 -1.822) 4.001 1.947 ( -0.694 -2.325 -3.556) 4.305 3.319 ( 1.996 -0.133 6.101) 6.421 3.418 ( 2.723 4.352 9.712) 10.986 3.840 ( 8.985 3.545 -3.452) 10.257 4.431 ( 0.662 -0.177 2.744) 2.829 5.037 ( 0.207 3.768 -0.449) 3.800 5.122 ( -8.346 0.531 4.069) 9.300 5.830 ( -4.565 -7.088 8.080) 11.678 6.112 ( 7.160 -2.162 -14.806) 16.588 7.035 ( -1.436 0.388 3.191) 3.520 7.293 ( -4.981 5.049 4.729) 8.525 7.732 ( -13.571 0.599 -4.394) 14.277 7.757 ( -6.347 1.047 -3.825) 7.484 8.030 ( -15.316 0.247 3.178) 15.644 8.132 ( -10.369 4.065 0.978) 11.181 8.566 ( 0.901 -1.057 8.490) 8.602 8.627 ( -7.116 6.891 1.130) 9.970 9.094 ( -4.342 -0.835 1.501) 4.670 9.337 ( 0.588 -6.943 -1.433) 7.113 9.730 ( 4.649 -5.346 3.172) 7.762 9.990 ( 3.977 3.240 -6.589) 8.350 10.042 ( 4.795 -3.357 3.344) 6.742 10.452 ( 3.121 4.202 4.253) 6.744 10.614 ( -4.165 0.958 1.732) 4.611 10.805 ( 9.751 -0.273 1.068) 9.813 10.918 ( -1.713 -0.693 1.115) 2.158 11.235 ( 4.028 2.565 0.745) 4.833 11.423 ( 2.154 -2.208 -6.708) 7.383 11.906 ( 6.207 -0.190 -14.290) 15.581 11.988 ( 3.312 0.024 -8.648) 9.260 12.588 ( 21.721 -10.003 -6.178) 24.699======================= Grid point 87 (73/115) =======================q-point: (-0.15 -0.48 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.364 ( -0.418 -0.000 1.109) 1.185 1.468 ( 0.552 0.000 -5.083) 5.113 1.499 ( 0.122 0.000 0.693) 0.704 1.518 ( 0.115 0.000 -0.828) 0.836 1.766 ( 1.326 0.000 -1.424) 1.946 1.874 ( 4.987 0.000 -0.754) 5.044 3.030 ( 4.303 0.000 -1.886) 4.698 3.525 ( 10.260 0.000 -3.879) 10.968 3.937 ( -6.458 -0.000 14.602) 15.966 4.407 ( 1.789 0.000 -0.469) 1.850 5.087 ( -0.082 -0.000 6.607) 6.607 5.364 ( -5.128 -0.000 8.503) 9.929 5.646 ( 2.608 0.000 -19.207) 19.383 6.033 ( 3.096 0.000 -1.316) 3.364 7.198 ( -3.819 -0.000 7.615) 8.519 7.508 ( -8.949 -0.000 6.728) 11.196 7.607 ( -4.425 -0.000 -10.417) 11.317 8.065 ( 3.634 0.000 1.579) 3.962 8.099 ( -17.317 -0.000 -0.551) 17.326 8.574 ( -24.286 -0.000 3.613) 24.554 8.690 ( 4.804 0.000 7.931) 9.273 8.810 ( -16.053 -0.000 0.403) 16.058 9.277 ( 0.964 0.000 2.140) 2.347 9.350 ( -2.406 -0.000 1.879) 3.053 9.669 ( -0.141 0.000 -11.649) 11.650 9.803 ( 2.882 0.000 1.962) 3.487 10.022 ( 13.968 0.000 7.111) 15.674 10.349 ( 2.190 0.000 -3.040) 3.746 10.632 ( 7.009 0.000 1.488) 7.165 10.779 ( -5.006 -0.000 3.438) 6.073 11.014 ( -2.072 -0.000 1.943) 2.840 11.143 ( 9.556 0.000 7.271) 12.008 11.174 ( 6.081 0.000 -6.849) 9.159 11.558 ( 0.983 0.000 -16.427) 16.457 11.741 ( 2.528 0.000 -9.128) 9.471 12.072 ( 24.960 0.000 -6.564) 25.809======================= Grid point 90 (74/115) =======================q-point: (-0.15 0.27 -0.60)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( -2.084 -3.455 -0.566) 4.075 1.381 ( -3.416 -6.440 1.680) 7.481 1.544 ( 0.481 -0.975 -0.994) 1.473 1.672 ( 0.459 1.076 -2.791) 3.026 1.736 ( 2.531 -1.515 -0.414) 2.979 2.000 ( 2.074 3.062 -2.123) 4.264 3.241 ( -11.941 -5.664 9.058) 16.022 3.340 ( 7.689 -2.603 -8.248) 11.572 3.788 ( 3.823 7.059 -3.447) 8.737 4.106 ( 9.245 7.165 13.361) 17.758 5.179 ( -7.123 -2.598 1.059) 7.656 5.280 ( -3.646 1.225 -11.009) 11.662 5.754 ( -4.822 -3.999 9.198) 11.129 6.103 ( 10.976 -2.000 -3.275) 11.628 6.994 ( 0.255 -1.856 1.201) 2.226 7.370 ( -10.567 8.631 2.434) 13.859 7.856 ( -0.389 0.435 -1.028) 1.181 8.094 ( -9.977 0.725 -4.452) 10.949 8.175 ( -7.144 0.350 2.070) 7.446 8.411 ( -2.665 2.892 3.621) 5.346 8.528 ( -23.979 2.535 0.615) 24.121 8.804 ( -12.685 3.162 0.936) 13.107 9.199 ( -2.783 -3.154 -2.973) 5.151 9.317 ( 4.354 -7.239 -0.981) 8.504 9.515 ( 3.900 -0.842 7.720) 8.690 9.735 ( 12.851 -1.813 4.963) 13.894 10.051 ( 4.182 4.863 -3.810) 7.460 10.256 ( 3.764 2.253 5.548) 7.073 10.555 ( 9.476 -1.278 2.209) 9.814 10.680 ( -1.025 -2.925 -0.319) 3.116 10.961 ( -3.500 -1.501 0.280) 3.818 11.095 ( 9.449 5.591 -0.923) 11.018 11.497 ( 6.704 -5.673 -5.799) 10.524 12.059 ( 2.938 -4.769 -7.003) 8.968 12.091 ( 2.714 -2.578 -6.180) 7.225 12.333 ( 13.944 0.688 -7.233) 15.724======================= Grid point 91 (75/115) =======================q-point: (-0.15 0.40 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( 2.502 0.000 0.080) 2.503 1.510 ( -1.877 -0.000 -0.542) 1.954 1.516 ( 1.053 0.000 -1.270) 1.650 1.578 ( -0.997 -0.000 -4.454) 4.564 1.756 ( 4.766 0.000 0.533) 4.795 1.768 ( 0.552 0.000 -0.910) 1.064 3.069 ( 2.256 0.000 -5.806) 6.229 3.463 ( 4.866 0.000 -4.933) 6.929 3.918 ( -13.184 -0.000 7.416) 15.127 4.187 ( 4.754 0.000 14.154) 14.931 5.136 ( -1.854 -0.000 -8.505) 8.705 5.284 ( -0.987 -0.000 5.239) 5.331 5.818 ( 6.743 0.000 -7.087) 9.783 5.971 ( 2.046 0.000 2.743) 3.422 7.081 ( -0.128 -0.000 5.088) 5.089 7.631 ( -14.524 -0.000 4.269) 15.139 7.808 ( 0.207 0.000 -2.993) 3.000 8.025 ( 3.245 0.000 -4.358) 5.434 8.406 ( -12.306 -0.000 0.028) 12.306 8.430 ( 4.471 0.000 6.654) 8.016 9.009 ( -23.211 -0.000 0.831) 23.226 9.134 ( -17.786 -0.000 0.976) 17.813 9.185 ( 10.697 0.000 -2.262) 10.933 9.316 ( 0.699 0.000 4.041) 4.101 9.524 ( 21.413 0.000 6.850) 22.483 9.676 ( -2.215 -0.000 7.346) 7.673 9.861 ( -2.210 -0.000 -5.822) 6.227 10.275 ( 1.318 0.000 4.751) 4.931 10.501 ( 2.308 0.000 3.111) 3.874 10.751 ( 1.084 0.000 0.899) 1.409 10.818 ( 8.962 0.000 4.481) 10.020 11.065 ( 3.857 0.000 1.722) 4.224 11.108 ( 11.482 0.000 -9.637) 14.991 11.867 ( 1.254 0.000 -11.776) 11.842 11.920 ( 4.480 0.000 -8.430) 9.546 11.976 ( -1.713 -0.000 -15.841) 15.933======================= Grid point 94 (76/115) =======================q-point: (-0.15 0.15 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 1.402 -0.717 -0.000) 1.575 1.445 ( -2.989 -3.623 -0.000) 4.697 1.559 ( -1.303 0.384 0.000) 1.359 1.699 ( -0.156 0.419 0.000) 0.447 1.727 ( -1.268 1.624 0.000) 2.061 1.954 ( 4.058 8.147 0.000) 9.101 3.303 ( 2.437 -6.332 -0.000) 6.785 3.328 ( 5.622 -13.436 -0.000) 14.565 3.797 ( -6.809 7.880 0.000) 10.414 3.861 ( -1.045 7.637 0.000) 7.708 5.220 ( -0.044 -0.622 -0.000) 0.624 5.613 ( -7.628 0.573 -0.000) 7.649 5.636 ( 0.183 -0.170 -0.000) 0.250 5.885 ( 12.270 -1.806 0.000) 12.402 6.984 ( -0.233 -2.604 -0.000) 2.614 7.584 ( -12.478 4.035 0.000) 13.114 7.856 ( 0.764 2.523 0.000) 2.636 8.202 ( 0.001 -4.521 -0.000) 4.521 8.228 ( -0.452 6.481 0.000) 6.496 8.511 ( -7.475 5.809 0.000) 9.467 8.922 ( -10.199 -8.034 -0.000) 12.983 9.089 ( -15.865 -0.849 -0.000) 15.888 9.152 ( 1.785 -5.159 -0.000) 5.459 9.333 ( 4.163 1.927 0.000) 4.587 9.361 ( 12.077 0.609 0.000) 12.092 9.395 ( 0.270 -0.637 -0.000) 0.692 10.038 ( 0.020 4.066 0.000) 4.066 10.138 ( 1.470 0.998 0.000) 1.777 10.380 ( 5.398 -1.495 -0.000) 5.601 10.668 ( 2.543 -2.839 -0.000) 3.811 10.928 ( 6.602 6.067 0.000) 8.966 11.025 ( -0.442 0.949 0.000) 1.047 11.323 ( 13.872 -2.871 0.000) 14.166 12.083 ( -0.375 -1.754 -0.000) 1.794 12.108 ( 1.627 -0.614 -0.000) 1.739 12.329 ( -0.407 -2.808 -0.000) 2.838======================= Grid point 95 (77/115) =======================q-point: (-0.16 0.28 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.249 ( 7.267 0.000 0.052) 7.267 1.496 ( 4.031 0.000 -0.435) 4.055 1.560 ( -0.483 -0.000 -0.560) 0.739 1.678 ( -1.183 -0.000 -2.730) 2.975 1.720 ( -1.841 -0.000 -0.029) 1.842 1.788 ( -1.522 -0.000 -0.305) 1.552 3.091 ( 6.423 0.000 -3.210) 7.180 3.512 ( 1.198 0.000 -5.393) 5.524 3.799 ( 3.707 0.000 13.233) 13.743 4.128 ( -18.203 -0.000 2.861) 18.426 5.207 ( 1.901 0.000 1.367) 2.341 5.382 ( 0.628 0.000 -12.429) 12.445 5.691 ( 9.684 0.000 2.050) 9.898 5.860 ( -1.434 -0.000 6.529) 6.685 7.043 ( -1.182 -0.000 0.633) 1.341 7.788 ( 2.252 0.000 0.006) 2.252 7.882 ( -16.014 -0.000 0.981) 16.044 7.985 ( 10.257 0.000 -3.108) 10.718 8.266 ( 3.728 0.000 3.107) 4.853 8.591 ( -8.250 -0.000 0.589) 8.271 8.950 ( 24.013 0.000 3.836) 24.318 8.963 ( 14.197 0.000 -0.263) 14.200 9.245 ( 2.605 0.000 -1.518) 3.015 9.365 ( -11.447 -0.000 -0.205) 11.449 9.383 ( -8.107 -0.000 1.279) 8.207 9.604 ( -4.223 -0.000 6.929) 8.114 10.025 ( -8.281 -0.000 -1.722) 8.458 10.225 ( -8.003 -0.000 4.176) 9.027 10.394 ( -0.900 -0.000 6.358) 6.422 10.651 ( 2.796 0.000 0.614) 2.862 10.718 ( 8.077 0.000 -4.318) 9.159 10.791 ( 10.176 0.000 0.667) 10.198 11.210 ( -3.980 -0.000 -1.897) 4.408 12.022 ( 1.776 0.000 -6.390) 6.633 12.088 ( -3.462 -0.000 -5.680) 6.652 12.289 ( -0.433 0.000 -11.455) 11.463======================= Grid point 97 (78/115) =======================q-point: (-0.16 -0.22 0.66)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( 1.374 0.561 -2.156) 2.618 1.484 ( -0.291 0.335 0.153) 0.469 1.501 ( 1.422 0.113 -0.040) 1.427 1.511 ( -0.287 -0.511 4.010) 4.053 1.743 ( 1.547 -1.648 -0.992) 2.468 1.864 ( 1.074 1.641 3.991) 4.447 3.066 ( -4.831 0.292 -4.359) 6.513 3.414 ( -3.022 0.418 11.718) 12.108 3.781 ( -0.780 -0.667 -16.860) 16.891 4.549 ( 0.223 -2.976 19.824) 20.047 4.878 ( -1.749 2.522 -19.473) 19.713 5.546 ( 3.539 -2.514 7.021) 8.254 5.640 ( -1.841 2.901 -5.455) 6.447 5.948 ( 0.912 0.643 4.346) 4.486 7.170 ( 0.099 0.166 -9.303) 9.305 7.517 ( 2.057 -0.664 5.561) 5.967 7.848 ( 1.030 -0.201 -0.479) 1.154 8.041 ( 3.058 -1.253 9.007) 9.594 8.467 ( 1.830 2.803 -6.939) 7.704 8.617 ( 2.220 -3.174 0.680) 3.932 8.863 ( 1.962 1.605 -4.111) 4.830 9.038 ( 14.725 -1.766 3.322) 15.198 9.286 ( 11.901 -0.414 -7.233) 13.933 9.410 ( -7.376 0.531 -2.744) 7.888 9.641 ( -2.766 5.103 -5.388) 7.920 9.790 ( -8.267 -4.232 -7.509) 11.943 9.895 ( 6.741 -4.878 6.777) 10.731 10.179 ( -8.364 4.713 10.060) 13.905 10.659 ( -0.872 -0.561 -6.449) 6.532 10.809 ( 0.459 -2.976 -11.238) 11.634 10.914 ( -4.894 6.475 2.095) 8.382 11.057 ( -0.645 1.958 -7.616) 7.890 11.197 ( -2.006 -1.964 -3.846) 4.762 11.532 ( -1.371 -3.572 13.857) 14.376 11.574 ( -3.700 2.511 14.393) 15.071 11.656 ( -4.129 0.384 13.571) 14.191======================= Grid point 99 (79/115) =======================q-point: (-0.17 0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 107Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( 12.965 0.000 0.000) 12.965 1.335 ( 12.755 0.000 0.000) 12.755 1.499 ( 7.672 0.000 0.000) 7.672 1.728 ( -1.225 -0.000 -0.000) 1.225 1.791 ( -3.659 -0.000 -0.000) 3.659 1.823 ( -1.171 -0.000 -0.000) 1.171 2.949 ( 7.664 0.000 0.000) 7.664 3.607 ( 2.554 0.000 0.000) 2.554 3.619 ( -6.136 -0.000 -0.000) 6.136 4.463 ( -17.137 -0.000 -0.000) 17.137 5.151 ( 3.295 0.000 0.000) 3.295 5.453 ( 9.403 0.000 0.000) 9.403 5.508 ( 0.421 0.000 0.000) 0.421 5.856 ( -6.100 -0.000 -0.000) 6.100 7.070 ( -1.816 -0.000 -0.000) 1.816 7.755 ( 3.950 0.000 0.000) 3.950 7.755 ( 13.636 0.000 0.000) 13.636 8.144 ( 5.806 0.000 0.000) 5.806 8.177 ( -14.225 -0.000 -0.000) 14.225 8.451 ( 21.640 0.000 0.000) 21.640 8.677 ( 13.981 0.000 0.000) 13.981 8.725 ( -6.276 -0.000 -0.000) 6.276 9.290 ( -1.753 -0.000 -0.000) 1.753 9.402 ( 2.581 0.000 0.000) 2.581 9.417 ( 5.336 0.000 0.000) 5.336 9.581 ( -1.914 -0.000 -0.000) 1.914 10.261 ( -10.738 -0.000 -0.000) 10.738 10.325 ( -1.266 -0.000 -0.000) 1.266 10.421 ( -14.889 -0.000 -0.000) 14.889 10.610 ( -0.048 -0.000 -0.000) 0.048 10.660 ( -3.664 -0.000 -0.000) 3.664 10.734 ( 0.674 0.000 0.000) 0.674 11.318 ( -4.923 -0.000 -0.000) 4.923 12.023 ( 4.980 0.000 0.000) 4.980 12.212 ( -3.066 -0.000 -0.000) 3.066 12.407 ( 0.755 0.000 0.000) 0.755======================= Grid point 101 (80/115) =======================q-point: (-0.17 -0.33 0.67)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( 0.621 0.018 -4.726) 4.766 1.407 ( 0.621 -0.018 4.726) 4.766 1.488 ( 1.196 -0.568 -1.174) 1.770 1.488 ( 1.196 0.568 1.174) 1.770 1.755 ( 1.365 -1.848 -3.297) 4.019 1.755 ( 1.365 1.848 3.297) 4.019 3.333 ( -8.781 -4.541 -7.052) 12.143 3.333 ( -8.781 4.541 7.052) 12.143 4.191 ( -3.234 0.888 -19.005) 19.298 4.191 ( -3.234 -0.888 19.005) 19.298 5.241 ( 1.950 2.072 -16.025) 16.275 5.241 ( 1.950 -2.072 16.025) 16.275 5.791 ( 1.690 -4.411 -6.863) 8.331 5.791 ( 1.690 4.411 6.863) 8.331 7.323 ( 3.119 -0.384 -7.285) 7.934 7.323 ( 3.119 0.384 7.285) 7.934 7.828 ( 5.259 -5.806 -0.810) 7.875 7.828 ( 5.259 5.806 0.810) 7.875 8.436 ( 12.314 -3.837 -0.698) 12.917 8.436 ( 12.314 3.837 0.698) 12.917 8.779 ( 6.365 -0.494 -1.104) 6.479 8.779 ( 6.365 0.494 1.104) 6.479 9.396 ( 0.883 -2.113 -13.363) 13.558 9.396 ( 0.883 2.113 13.363) 13.558 9.623 ( 5.697 -4.651 -3.233) 8.033 9.623 ( 5.697 4.651 3.233) 8.033 10.180 ( -8.328 -1.544 -9.234) 12.531 10.180 ( -8.328 1.544 9.234) 12.531 10.804 ( -1.906 -2.085 -3.118) 4.207 10.804 ( -1.906 2.085 3.118) 4.207 11.097 ( 1.517 -1.776 -5.256) 5.751 11.097 ( 1.517 1.776 5.256) 5.751 11.411 ( -7.201 -1.245 -10.745) 12.995 11.411 ( -7.201 1.245 10.745) 12.995 11.632 ( -15.054 -8.400 -5.967) 18.243 11.632 ( -15.054 8.400 5.967) 18.243======================= Grid point 112 (81/115) =======================q-point: (-0.19 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.064 ( -0.000 0.000 -13.434) 13.434 1.127 ( -0.000 0.000 -14.986) 14.986 1.384 ( -0.000 0.000 -6.870) 6.870 1.554 ( 0.000 -0.000 5.874) 5.874 1.752 ( 0.000 -0.000 2.980) 2.980 1.793 ( 0.000 -0.000 0.932) 0.932 3.674 ( 0.000 -0.000 6.399) 6.399 3.836 ( -0.000 0.000 -6.856) 6.856 4.281 ( -0.000 0.000 -40.273) 40.273 4.306 ( 0.000 -0.000 8.077) 8.077 5.152 ( 0.000 -0.000 16.022) 16.022 5.240 ( 0.000 -0.000 23.545) 23.545 5.260 ( -0.000 0.000 -4.652) 4.652 6.038 ( -0.000 0.000 -9.603) 9.603 7.041 ( -0.000 0.000 -0.972) 0.972 7.180 ( -0.000 0.000 -2.729) 2.729 7.244 ( 0.000 -0.000 3.363) 3.363 7.764 ( 0.000 -0.000 4.853) 4.853 8.015 ( 0.000 -0.000 6.968) 6.968 8.222 ( -0.000 0.000 -3.441) 3.441 8.425 ( 0.000 -0.000 5.946) 5.946 8.765 ( 0.000 -0.000 3.301) 3.301 9.035 ( -0.000 0.000 -18.617) 18.617 9.190 ( -0.000 0.000 -5.573) 5.573 9.471 ( -0.000 0.000 -9.431) 9.431 9.879 ( -0.000 0.000 -9.376) 9.376 9.955 ( 0.000 -0.000 16.497) 16.497 10.550 ( 0.000 -0.000 6.220) 6.220 10.814 ( 0.000 -0.000 1.875) 1.875 10.861 ( -0.000 0.000 -4.519) 4.519 10.928 ( 0.000 -0.000 1.752) 1.752 11.245 ( 0.000 -0.000 7.413) 7.413 11.346 ( 0.000 -0.000 4.199) 4.199 11.504 ( -0.000 0.000 -10.090) 10.090 12.146 ( 0.000 -0.000 6.156) 6.156 12.904 ( -0.000 0.000 -6.969) 6.969======================= Grid point 114 (82/115) =======================q-point: (-0.19 0.31 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.901 ( 0.000 -14.341 4.130) 14.924 1.098 ( 0.000 -14.441 4.765) 15.207 1.431 ( 0.000 -11.935 3.238) 12.366 1.732 ( -0.000 0.375 -2.817) 2.842 1.842 ( 0.000 -1.623 -1.775) 2.405 1.917 ( 0.000 -3.354 -1.399) 3.634 2.841 ( 0.000 3.515 19.890) 20.198 3.612 ( 0.000 -1.208 2.332) 2.626 4.169 ( 0.000 -9.506 -9.146) 13.191 4.456 ( -0.000 11.732 -8.283) 14.361 4.916 ( -0.000 1.746 7.503) 7.704 5.144 ( -0.000 10.102 11.275) 15.139 5.616 ( -0.000 4.346 -3.972) 5.888 6.388 ( 0.000 -11.936 -11.278) 16.422 7.050 ( -0.000 2.610 2.812) 3.836 7.081 ( 0.000 -1.982 -0.325) 2.008 7.364 ( -0.000 0.305 -0.229) 0.381 7.751 ( -0.000 15.214 3.990) 15.729 7.805 ( -0.000 2.461 -2.374) 3.419 7.933 ( -0.000 2.972 1.849) 3.500 8.309 ( 0.000 -4.893 8.607) 9.901 8.806 ( -0.000 10.979 -3.670) 11.576 8.938 ( 0.000 -0.875 1.173) 1.463 9.168 ( 0.000 -4.494 2.504) 5.144 9.764 ( 0.000 -11.782 -8.025) 14.256 9.876 ( 0.000 -7.669 2.605) 8.100 10.290 ( -0.000 4.636 -5.709) 7.354 10.505 ( -0.000 5.492 10.826) 12.139 10.654 ( -0.000 6.166 -2.517) 6.660 10.841 ( 0.000 -1.051 0.186) 1.068 10.988 ( 0.000 -0.507 2.293) 2.348 11.379 ( -0.000 4.012 -2.857) 4.926 11.381 ( 0.000 -7.357 0.740) 7.394 12.143 ( 0.000 -3.574 -3.340) 4.891 12.505 ( -0.000 2.608 -12.437) 12.708 12.658 ( 0.000 -23.246 -2.712) 23.403======================= Grid point 115 (83/115) =======================q-point: (-0.19 0.56 -0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.301 ( 0.000 -4.287 4.917) 6.523 1.439 ( 0.000 -1.329 1.109) 1.731 1.485 ( -0.000 1.874 -3.734) 4.177 1.562 ( 0.000 -1.714 -4.880) 5.172 1.702 ( -0.000 2.723 -1.359) 3.044 1.855 ( 0.000 -1.224 -4.379) 4.547 3.612 ( -0.000 2.252 -1.917) 2.957 3.784 ( 0.000 3.080 17.557) 17.825 4.108 ( 0.000 -7.515 1.828) 7.735 4.395 ( 0.000 -3.007 11.837) 12.213 4.716 ( -0.000 7.557 -3.694) 8.411 5.308 ( -0.000 6.458 4.379) 7.803 5.785 ( -0.000 -3.219 -27.262) 27.452 5.914 ( 0.000 -8.166 9.534) 12.553 7.087 ( -0.000 0.141 -0.911) 0.922 7.113 ( 0.000 -2.259 0.368) 2.289 7.494 ( -0.000 6.481 -6.909) 9.473 7.512 ( 0.000 0.299 8.487) 8.492 7.717 ( -0.000 5.346 5.774) 7.868 8.062 ( 0.000 -6.603 2.517) 7.066 8.502 ( -0.000 10.090 0.372) 10.097 8.695 ( 0.000 -1.749 2.349) 2.929 9.190 ( 0.000 -2.379 13.307) 13.518 9.295 ( 0.000 -3.610 -1.525) 3.919 9.777 ( -0.000 2.903 -14.634) 14.920 9.793 ( 0.000 -12.799 -8.093) 15.143 10.233 ( 0.000 -4.351 6.835) 8.103 10.333 ( -0.000 5.157 -8.012) 9.528 10.750 ( -0.000 7.810 7.933) 11.132 10.873 ( 0.000 0.015 0.951) 0.951 11.053 ( 0.000 -3.066 -1.689) 3.501 11.112 ( -0.000 2.574 -5.853) 6.394 11.478 ( -0.000 6.785 0.802) 6.833 11.910 ( -0.000 0.616 -8.840) 8.861 11.954 ( -0.000 5.569 -0.881) 5.638 12.966 ( 0.000 -17.393 -5.894) 18.364======================= Grid point 116 (84/115) =======================q-point: (-0.19 -0.31 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( -1.789 -0.000 -9.090) 9.264 1.388 ( -1.278 -0.000 -4.180) 4.371 1.453 ( -1.410 -0.000 2.461) 2.836 1.498 ( -0.353 -0.000 -3.221) 3.241 1.712 ( -1.761 -0.000 1.568) 2.358 1.814 ( -1.859 -0.000 -2.442) 3.069 3.457 ( 11.169 0.000 3.641) 11.748 3.864 ( 7.715 0.000 -4.649) 9.008 4.269 ( -5.025 -0.000 0.566) 5.057 4.457 ( 12.719 0.000 23.663) 26.865 5.052 ( -9.200 -0.000 -16.309) 18.725 5.216 ( -8.456 -0.000 -5.427) 10.048 5.279 ( 1.554 0.000 2.404) 2.862 6.115 ( 2.126 0.000 -1.126) 2.406 7.078 ( -2.887 -0.000 1.700) 3.351 7.283 ( -8.582 -0.000 1.134) 8.657 7.284 ( -1.784 -0.000 -6.583) 6.821 7.691 ( -4.350 -0.000 6.563) 7.874 7.963 ( -11.557 -0.000 9.374) 14.880 8.277 ( 3.080 0.000 5.084) 5.944 8.342 ( -6.281 -0.000 -2.274) 6.680 8.760 ( -3.086 -0.000 1.199) 3.311 9.291 ( -0.122 0.000 -3.923) 3.925 9.397 ( 0.549 0.000 -17.365) 17.374 9.523 ( 2.802 0.000 12.600) 12.908 9.766 ( -0.682 -0.000 -7.309) 7.341 10.118 ( -3.936 -0.000 -10.160) 10.896 10.410 ( 1.275 0.000 6.799) 6.918 10.732 ( 0.503 0.000 4.581) 4.609 10.921 ( 4.104 0.000 -2.321) 4.715 10.932 ( -3.077 -0.000 1.087) 3.263 11.138 ( -1.642 -0.000 0.636) 1.761 11.293 ( 2.052 0.000 0.369) 2.085 11.661 ( 4.726 0.000 -10.513) 11.526 11.936 ( 7.034 0.000 7.394) 10.206 12.883 ( 16.046 0.000 -7.146) 17.565======================= Grid point 118 (85/115) =======================q-point: (-0.19 0.19 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 167Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( -6.536 -14.763 -0.000) 16.145 1.009 ( 1.964 -18.585 -0.000) 18.689 1.437 ( -3.770 -10.539 -0.000) 11.193 1.752 ( 0.747 0.593 0.000) 0.953 1.826 ( 2.756 -1.492 -0.000) 3.134 1.950 ( -1.372 -4.072 -0.000) 4.297 2.686 ( -5.166 3.529 0.000) 6.256 3.579 ( 1.533 -0.444 -0.000) 1.596 4.270 ( 2.271 -8.639 -0.000) 8.932 4.615 ( -5.572 9.807 0.000) 11.280 4.659 ( 11.531 7.515 0.000) 13.763 5.123 ( -8.510 3.332 0.000) 9.139 5.637 ( 2.604 4.848 0.000) 5.503 6.419 ( 7.783 -10.442 -0.000) 13.023 7.012 ( 0.627 2.852 0.000) 2.921 7.191 ( -9.422 0.784 -0.000) 9.455 7.502 ( -12.603 -1.067 -0.000) 12.648 7.780 ( -8.171 13.094 0.000) 15.434 7.843 ( -1.100 1.253 0.000) 1.667 8.056 ( -13.153 9.178 0.000) 16.038 8.222 ( -0.801 -5.556 -0.000) 5.614 8.820 ( 1.432 8.947 0.000) 9.061 9.000 ( -5.903 2.811 0.000) 6.538 9.151 ( -0.926 -8.025 -0.000) 8.078 9.760 ( 9.695 -4.688 -0.000) 10.769 9.829 ( 2.152 -6.997 -0.000) 7.320 10.346 ( 0.742 3.814 0.000) 3.886 10.349 ( 1.554 1.941 0.000) 2.486 10.662 ( 1.739 5.367 0.000) 5.642 10.842 ( -0.299 -2.072 -0.000) 2.094 10.894 ( 6.469 0.143 0.000) 6.470 11.345 ( 2.184 -4.354 -0.000) 4.871 11.439 ( -1.644 -1.755 -0.000) 2.405 12.169 ( 0.976 -3.789 -0.000) 3.913 12.418 ( 15.017 -8.264 -0.000) 17.141 12.729 ( 2.938 -11.335 -0.000) 11.709======================= Grid point 119 (86/115) =======================q-point: (-0.19 0.44 -0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.237 ( -1.549 -7.062 2.241) 7.569 1.388 ( -0.239 -4.941 3.263) 5.926 1.531 ( -0.004 -0.276 -1.268) 1.298 1.639 ( 1.490 0.590 -4.437) 4.718 1.785 ( -1.035 -0.046 -4.152) 4.279 1.940 ( -0.061 -3.015 -3.360) 4.514 3.294 ( -1.452 1.264 25.512) 25.584 3.561 ( 8.472 2.099 -3.305) 9.333 4.041 ( 10.704 2.731 -1.317) 11.125 4.356 ( -7.529 -5.389 -2.993) 9.731 4.946 ( -8.669 3.513 -3.398) 9.952 5.092 ( 4.443 7.505 9.401) 12.823 5.736 ( -4.625 -5.098 10.925) 12.913 6.237 ( 5.019 -5.630 -19.535) 20.940 7.023 ( 1.196 1.356 1.702) 2.483 7.212 ( -4.451 0.922 3.635) 5.820 7.459 ( -10.747 1.100 1.433) 10.898 7.668 ( -4.149 3.958 -5.966) 8.275 7.730 ( -11.577 4.439 3.784) 12.964 8.033 ( -2.778 -2.652 2.834) 4.773 8.529 ( -2.741 10.130 -0.543) 10.508 8.583 ( 0.259 -2.477 9.192) 9.523 9.028 ( -2.208 -0.443 3.645) 4.285 9.326 ( -1.169 -6.188 -0.644) 6.330 9.837 ( 5.667 -7.738 -1.463) 9.703 10.037 ( 0.456 2.876 -10.034) 10.448 10.097 ( 1.445 -4.882 5.404) 7.424 10.474 ( -1.139 4.592 -2.044) 5.153 10.567 ( -0.050 5.139 7.267) 8.901 10.874 ( -0.920 -0.872 0.342) 1.313 10.991 ( 6.911 -0.615 0.763) 6.980 11.250 ( -1.585 2.021 -2.309) 3.454 11.460 ( 1.668 -1.506 -3.042) 3.782 12.044 ( 2.617 0.679 -8.049) 8.490 12.049 ( 6.392 2.574 -13.875) 15.492 12.938 ( 13.022 -14.997 -4.744) 20.420======================= Grid point 120 (87/115) =======================q-point: (-0.20 -0.42 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.356 ( -0.207 -0.000 1.671) 1.684 1.481 ( 0.201 0.000 -5.934) 5.938 1.492 ( -0.966 -0.000 0.802) 1.255 1.520 ( 0.580 0.000 -0.688) 0.900 1.769 ( -1.559 -0.000 -2.149) 2.654 1.924 ( -0.034 0.000 -3.336) 3.337 3.189 ( 11.664 0.000 -1.963) 11.828 3.759 ( 13.471 0.000 -2.460) 13.693 3.837 ( -3.084 -0.000 22.181) 22.395 4.407 ( -2.350 -0.000 -3.852) 4.512 5.106 ( 2.423 0.000 8.470) 8.810 5.208 ( -11.266 -0.000 7.809) 13.708 5.717 ( 4.338 0.000 -25.276) 25.646 6.063 ( -0.120 -0.000 3.395) 3.397 7.094 ( -5.465 -0.000 4.474) 7.063 7.383 ( -4.778 -0.000 6.237) 7.857 7.515 ( -4.629 -0.000 -9.624) 10.679 7.765 ( -15.782 -0.000 1.688) 15.872 8.129 ( 3.056 0.000 3.260) 4.469 8.129 ( -20.548 -0.000 5.226) 21.202 8.542 ( -11.350 -0.000 -0.164) 11.351 8.743 ( 0.603 0.000 6.078) 6.107 9.205 ( -2.448 -0.000 9.389) 9.703 9.392 ( 1.421 0.000 -3.452) 3.733 9.684 ( 1.340 0.000 -12.905) 12.975 9.870 ( 3.805 0.000 -1.921) 4.262 10.210 ( 5.805 0.000 6.753) 8.905 10.365 ( -1.274 -0.000 -5.945) 6.080 10.667 ( -4.806 -0.000 4.934) 6.887 10.793 ( 8.858 0.000 -0.196) 8.860 10.959 ( -3.234 -0.000 2.633) 4.170 11.245 ( 0.083 0.000 -0.073) 0.110 11.276 ( 4.545 0.000 -6.721) 8.113 11.657 ( 9.091 0.000 -7.370) 11.703 11.804 ( 3.732 0.000 -8.711) 9.477 12.596 ( 26.072 0.000 -6.329) 26.829======================= Grid point 123 (88/115) =======================q-point: (-0.20 0.33 -0.55)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( -3.305 -6.486 -0.398) 7.291 1.342 ( -0.934 -8.409 2.043) 8.704 1.550 ( 0.167 -1.283 -0.858) 1.553 1.687 ( 1.127 1.020 -2.819) 3.202 1.808 ( 4.361 -4.399 -1.110) 6.293 2.013 ( -0.595 -1.065 -2.928) 3.172 2.998 ( -11.394 -1.302 14.273) 18.309 3.491 ( 7.205 -0.404 -5.251) 8.925 3.905 ( 8.008 10.278 -3.915) 13.605 4.317 ( 11.094 4.327 8.098) 14.401 4.991 ( -10.925 -5.774 0.815) 12.384 5.198 ( -5.349 2.758 -6.259) 8.683 5.645 ( -5.769 -2.391 9.202) 11.121 6.322 ( 11.261 -3.795 -6.174) 13.391 6.995 ( -0.209 -0.819 0.777) 1.148 7.201 ( -6.320 9.897 3.740) 12.324 7.795 ( -15.515 -1.864 -2.884) 15.890 7.845 ( -3.666 0.537 -3.251) 4.930 7.978 ( -16.129 -0.334 1.997) 16.256 8.120 ( -13.255 5.902 0.072) 14.510 8.397 ( 0.084 -1.639 6.880) 7.073 8.623 ( -6.272 8.538 0.043) 10.594 9.093 ( -5.910 0.142 -0.841) 5.971 9.359 ( -0.595 -7.255 -0.514) 7.297 9.660 ( 9.828 -5.466 2.761) 11.580 9.920 ( 6.568 -3.720 4.557) 8.817 10.140 ( 4.092 5.969 -4.318) 8.428 10.325 ( 3.231 2.736 5.866) 7.234 10.623 ( -3.732 -0.590 -1.012) 3.911 10.762 ( 10.190 -0.606 2.611) 10.536 10.908 ( -1.867 -1.427 0.017) 2.350 11.248 ( 5.123 2.954 -1.494) 6.099 11.543 ( -0.182 -4.149 -4.553) 6.162 12.122 ( 2.425 -0.238 -4.956) 5.522 12.177 ( 7.958 -4.129 -10.624) 13.901 12.695 ( 19.717 -7.090 -4.254) 21.380======================= Grid point 124 (89/115) =======================q-point: (-0.21 0.46 -0.79)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( -0.491 -0.000 -0.364) 0.611 1.485 ( -0.866 -0.000 0.769) 1.158 1.531 ( 0.539 0.000 -1.378) 1.480 1.574 ( 0.441 0.000 -4.511) 4.533 1.800 ( 2.356 0.000 -1.791) 2.959 1.880 ( 6.828 0.000 -0.049) 6.828 3.140 ( 5.403 0.000 -8.762) 10.294 3.502 ( -3.100 -0.000 7.386) 8.010 3.732 ( -3.113 -0.000 4.139) 5.179 4.303 ( 7.018 0.000 11.191) 13.209 5.072 ( -4.356 -0.000 -5.630) 7.118 5.239 ( -3.926 -0.000 3.762) 5.437 5.965 ( 8.316 0.000 -12.111) 14.692 5.985 ( -1.066 -0.000 6.031) 6.124 7.074 ( -1.081 -0.000 4.473) 4.602 7.369 ( -11.430 -0.000 6.698) 13.248 7.781 ( -3.032 -0.000 -6.307) 6.998 8.055 ( 0.722 0.000 -0.989) 1.224 8.123 ( -16.697 -0.000 -1.619) 16.775 8.516 ( 4.101 0.000 8.440) 9.384 8.520 ( -25.559 -0.000 1.798) 25.622 8.793 ( -16.059 -0.000 1.313) 16.112 9.210 ( -6.452 -0.000 2.228) 6.826 9.390 ( 6.319 0.000 -2.939) 6.969 9.705 ( 4.804 0.000 7.289) 8.730 9.859 ( 1.275 0.000 -7.418) 7.527 9.882 ( 14.550 0.000 6.761) 16.044 10.330 ( 3.528 0.000 4.407) 5.645 10.610 ( 8.541 0.000 1.325) 8.643 10.716 ( -4.086 -0.000 1.144) 4.243 10.989 ( -3.965 -0.000 0.913) 4.069 11.028 ( 11.374 0.000 3.195) 11.814 11.374 ( 6.868 0.000 -10.906) 12.889 11.888 ( 0.642 0.000 -14.570) 14.584 11.950 ( 0.143 0.000 -11.942) 11.943 12.198 ( 23.666 0.000 -5.646) 24.330======================= Grid point 128 (90/115) =======================q-point: (-0.21 0.21 -0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -1.993 -3.433 -0.000) 3.970 1.362 ( -3.640 -7.528 -0.000) 8.362 1.555 ( 0.293 -1.035 -0.000) 1.075 1.702 ( 0.491 0.732 0.000) 0.882 1.739 ( 2.433 -1.205 -0.000) 2.716 2.023 ( 2.610 3.805 0.000) 4.615 3.145 ( -14.900 -6.701 -0.000) 16.337 3.446 ( 5.879 -7.962 -0.000) 9.897 3.877 ( 2.958 10.024 0.000) 10.451 3.893 ( 13.065 11.187 0.000) 17.200 5.169 ( -5.510 -4.365 -0.000) 7.029 5.457 ( -8.482 -0.010 -0.000) 8.482 5.597 ( -3.548 -1.112 -0.000) 3.718 6.131 ( 12.812 -2.975 0.000) 13.153 6.985 ( 0.265 -2.112 -0.000) 2.129 7.344 ( -11.376 10.084 0.000) 15.202 7.866 ( 0.182 0.700 0.000) 0.723 8.133 ( -9.412 -2.627 -0.000) 9.771 8.166 ( -6.202 2.471 0.000) 6.676 8.366 ( -5.397 2.480 0.000) 5.939 8.527 ( -23.518 2.960 -0.000) 23.704 8.793 ( -12.396 3.723 0.000) 12.943 9.250 ( -7.554 -0.151 -0.000) 7.555 9.330 ( 7.775 -11.553 -0.000) 13.925 9.414 ( 6.661 0.527 0.000) 6.682 9.680 ( 12.663 -1.723 0.000) 12.780 10.089 ( 4.463 5.135 0.000) 6.804 10.196 ( 3.654 1.468 0.000) 3.938 10.531 ( 9.735 -1.427 0.000) 9.839 10.684 ( -1.083 -2.940 -0.000) 3.133 10.959 ( -3.288 -1.521 -0.000) 3.623 11.108 ( 9.910 5.625 0.000) 11.395 11.557 ( 6.290 -6.498 -0.000) 9.044 12.127 ( 3.226 -3.597 -0.000) 4.832 12.154 ( 4.059 -4.238 -0.000) 5.868 12.413 ( 11.556 1.539 0.000) 11.658======================= Grid point 129 (91/115) =======================q-point: (-0.22 0.34 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( 2.929 0.000 -0.458) 2.965 1.516 ( -2.817 -0.000 -0.049) 2.817 1.539 ( 1.113 0.000 -1.024) 1.512 1.658 ( -0.683 -0.000 -3.199) 3.271 1.751 ( 4.766 0.000 -0.035) 4.766 1.780 ( 1.032 0.000 -0.217) 1.054 3.235 ( 7.533 0.000 -10.353) 12.803 3.551 ( -0.287 -0.000 -4.254) 4.264 3.779 ( -15.198 -0.000 6.581) 16.562 3.871 ( 4.620 0.000 16.089) 16.739 5.226 ( 0.042 -0.000 0.954) 0.955 5.361 ( -3.163 -0.000 -12.889) 13.271 5.848 ( -0.483 -0.000 9.198) 9.210 5.898 ( 11.277 0.000 -1.407) 11.364 7.027 ( -0.462 -0.000 0.818) 0.939 7.559 ( -16.699 -0.000 2.730) 16.921 7.825 ( 1.630 0.000 0.263) 1.651 8.117 ( 2.763 0.000 -3.840) 4.731 8.325 ( 2.800 0.000 3.595) 4.557 8.406 ( -10.901 -0.000 -0.066) 10.901 8.997 ( -24.031 -0.000 0.293) 24.033 9.111 ( -17.938 -0.000 1.247) 17.981 9.230 ( 11.777 0.000 -2.135) 11.969 9.276 ( 2.296 0.000 -0.145) 2.301 9.408 ( 20.358 0.000 4.501) 20.850 9.517 ( -3.129 -0.000 7.984) 8.575 9.948 ( -0.536 -0.000 -2.885) 2.935 10.173 ( 1.337 0.000 4.354) 4.555 10.431 ( 4.739 0.000 3.070) 5.647 10.750 ( -0.353 -0.000 -0.287) 0.455 10.778 ( 10.054 0.000 0.337) 10.059 11.034 ( 0.463 0.000 0.935) 1.044 11.285 ( 17.937 0.000 -6.717) 19.154 12.049 ( 1.222 0.000 -6.421) 6.536 12.057 ( 2.116 0.000 -4.898) 5.336 12.258 ( -2.561 -0.000 -10.880) 11.177======================= Grid point 133 (92/115) =======================q-point: (-0.22 0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.251 ( 7.767 0.000 0.000) 7.767 1.501 ( 4.797 0.000 0.000) 4.797 1.564 ( -0.545 -0.000 -0.000) 0.545 1.707 ( -0.946 -0.000 -0.000) 0.946 1.720 ( -1.855 -0.000 -0.000) 1.855 1.791 ( -1.766 -0.000 -0.000) 1.766 3.139 ( 11.855 0.000 0.000) 11.855 3.572 ( 1.101 0.000 0.000) 1.101 3.648 ( 0.997 0.000 0.000) 0.997 4.092 ( -20.585 -0.000 -0.000) 20.585 5.202 ( 1.840 0.000 0.000) 1.840 5.564 ( 4.462 0.000 0.000) 4.462 5.662 ( 11.806 0.000 0.000) 11.806 5.736 ( -6.324 -0.000 -0.000) 6.324 7.040 ( -1.207 -0.000 -0.000) 1.207 7.787 ( 1.575 0.000 0.000) 1.575 7.872 ( -16.975 -0.000 -0.000) 16.975 8.019 ( 10.886 0.000 0.000) 10.886 8.231 ( 3.574 0.000 0.000) 3.574 8.585 ( -8.092 -0.000 -0.000) 8.092 8.912 ( 24.259 0.000 0.000) 24.259 8.966 ( 15.186 0.000 0.000) 15.186 9.273 ( 0.312 0.000 0.000) 0.312 9.365 ( -7.883 -0.000 -0.000) 7.883 9.370 ( -11.852 -0.000 -0.000) 11.852 9.519 ( -4.608 -0.000 -0.000) 4.608 10.043 ( -8.063 -0.000 -0.000) 8.063 10.181 ( -7.968 -0.000 -0.000) 7.968 10.326 ( 1.711 0.000 0.000) 1.711 10.647 ( 2.785 0.000 0.000) 2.785 10.747 ( 0.875 0.000 0.000) 0.875 10.799 ( 16.715 0.000 0.000) 16.715 11.232 ( -3.092 -0.000 -0.000) 3.092 12.088 ( 1.980 0.000 0.000) 1.980 12.146 ( -3.495 -0.000 -0.000) 3.495 12.410 ( -0.820 -0.000 -0.000) 0.820======================= Grid point 135 (93/115) =======================q-point: (-0.22 -0.28 0.72)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 154Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.420 ( 0.551 -0.036 -3.752) 3.792 1.420 ( 0.551 0.036 3.752) 3.792 1.498 ( -0.043 -0.053 -0.803) 0.806 1.498 ( -0.043 0.053 0.803) 0.806 1.789 ( 1.431 -1.575 -3.337) 3.958 1.789 ( 1.431 1.575 3.337) 3.958 3.202 ( -3.872 -0.803 -8.894) 9.734 3.202 ( -3.872 0.803 8.894) 9.734 4.148 ( -1.157 0.446 -19.607) 19.647 4.148 ( -1.157 -0.446 19.607) 19.647 5.260 ( 0.271 0.569 -17.678) 17.689 5.260 ( 0.271 -0.569 17.678) 17.689 5.817 ( 0.735 -0.942 -8.272) 8.358 5.817 ( 0.735 0.942 8.272) 8.358 7.365 ( 1.108 0.187 -9.383) 9.450 7.365 ( 1.108 -0.187 9.383) 9.450 7.898 ( 1.878 -1.137 -4.464) 4.974 7.898 ( 1.878 1.137 4.464) 4.974 8.576 ( 2.532 1.209 -2.682) 3.882 8.576 ( 2.532 -1.209 2.682) 3.882 8.953 ( 8.064 0.814 -4.756) 9.397 8.953 ( 8.064 -0.814 4.756) 9.397 9.408 ( 0.214 -2.519 -3.543) 4.352 9.408 ( 0.214 2.519 3.543) 4.352 9.756 ( 8.514 4.162 -5.552) 10.983 9.756 ( 8.514 -4.162 5.552) 10.983 9.967 ( -12.254 -5.853 -10.198) 16.983 9.967 ( -12.254 5.853 10.198) 16.983 10.778 ( -0.758 -1.399 -5.277) 5.512 10.778 ( -0.758 1.399 5.277) 5.512 11.123 ( 0.722 -0.308 -11.467) 11.494 11.123 ( 0.722 0.308 11.467) 11.494 11.290 ( -3.990 0.763 -11.617) 12.307 11.290 ( -3.990 -0.763 11.617) 12.307 11.432 ( -4.967 -0.580 -6.665) 8.332 11.432 ( -4.967 0.580 6.665) 8.332======================= Grid point 150 (94/115) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.296 ( -0.000 0.000 -9.785) 9.785 1.368 ( -0.000 0.000 -8.400) 8.400 1.442 ( 0.000 -0.000 4.983) 4.983 1.494 ( -0.000 0.000 -4.681) 4.681 1.693 ( 0.000 -0.000 2.668) 2.668 1.794 ( -0.000 0.000 -1.641) 1.641 3.584 ( 0.000 -0.000 2.297) 2.297 3.937 ( -0.000 0.000 -0.885) 0.885 4.204 ( 0.000 -0.000 1.985) 1.985 4.741 ( 0.000 -0.000 11.796) 11.796 4.786 ( 0.000 -0.000 19.390) 19.390 5.152 ( -0.000 0.000 -33.044) 33.044 5.297 ( 0.000 -0.000 1.115) 1.115 6.135 ( 0.000 -0.000 0.550) 0.550 7.062 ( -0.000 0.000 -1.116) 1.116 7.184 ( 0.000 -0.000 2.477) 2.477 7.266 ( -0.000 0.000 -5.905) 5.905 7.650 ( 0.000 -0.000 6.770) 6.770 7.847 ( 0.000 -0.000 9.236) 9.236 8.280 ( -0.000 0.000 -2.321) 2.321 8.310 ( 0.000 -0.000 5.543) 5.543 8.726 ( 0.000 -0.000 0.742) 0.742 9.290 ( -0.000 0.000 -4.264) 4.264 9.403 ( -0.000 0.000 -17.751) 17.751 9.552 ( 0.000 -0.000 13.385) 13.385 9.759 ( -0.000 0.000 -8.719) 8.719 10.074 ( -0.000 0.000 -9.718) 9.718 10.419 ( 0.000 -0.000 6.755) 6.755 10.744 ( 0.000 -0.000 5.022) 5.022 10.895 ( 0.000 -0.000 1.434) 1.434 10.965 ( -0.000 0.000 -5.673) 5.673 11.118 ( 0.000 -0.000 4.417) 4.417 11.314 ( -0.000 0.000 -1.117) 1.117 11.707 ( -0.000 0.000 -10.101) 10.101 12.009 ( 0.000 -0.000 7.056) 7.056 13.044 ( -0.000 0.000 -6.809) 6.809======================= Grid point 152 (95/115) =======================q-point: (-0.25 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.863 ( -0.000 -16.972 -0.000) 16.972 1.047 ( -0.000 -16.091 -0.000) 16.091 1.388 ( -0.000 -17.024 -0.000) 17.024 1.760 ( 0.000 0.501 0.000) 0.501 1.862 ( -0.000 -3.234 -0.000) 3.234 1.931 ( -0.000 -3.474 -0.000) 3.474 2.634 ( 0.000 5.046 0.000) 5.046 3.587 ( -0.000 -1.538 -0.000) 1.538 4.283 ( -0.000 -11.521 -0.000) 11.521 4.570 ( 0.000 14.966 0.000) 14.966 4.812 ( 0.000 2.508 0.000) 2.508 5.001 ( 0.000 8.033 0.000) 8.033 5.668 ( 0.000 6.864 0.000) 6.864 6.505 ( -0.000 -12.077 -0.000) 12.077 7.016 ( 0.000 3.744 0.000) 3.744 7.084 ( -0.000 -2.216 -0.000) 2.216 7.369 ( -0.000 -0.579 -0.000) 0.579 7.706 ( 0.000 16.783 0.000) 16.783 7.832 ( 0.000 1.312 0.000) 1.312 7.908 ( 0.000 3.843 0.000) 3.843 8.215 ( -0.000 -6.190 -0.000) 6.190 8.849 ( 0.000 13.500 0.000) 13.500 8.927 ( -0.000 -0.908 -0.000) 0.908 9.139 ( -0.000 -6.908 -0.000) 6.908 9.849 ( -0.000 -7.519 -0.000) 7.519 9.869 ( -0.000 -5.129 -0.000) 5.129 10.347 ( 0.000 5.230 0.000) 5.230 10.364 ( 0.000 1.950 0.000) 1.950 10.680 ( 0.000 6.795 0.000) 6.795 10.840 ( -0.000 -1.380 -0.000) 1.380 10.959 ( 0.000 0.362 0.000) 0.362 11.376 ( -0.000 -8.878 -0.000) 8.878 11.408 ( 0.000 4.153 0.000) 4.153 12.177 ( -0.000 -3.521 -0.000) 3.521 12.660 ( 0.000 1.293 0.000) 1.293 12.686 ( -0.000 -23.129 -0.000) 23.129======================= Grid point 153 (96/115) =======================q-point: (-0.25 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( 0.000 -7.872 2.819) 8.361 1.386 ( 0.000 -4.222 3.353) 5.392 1.531 ( -0.000 0.044 -1.384) 1.385 1.658 ( -0.000 -0.519 -4.310) 4.341 1.768 ( -0.000 2.247 -4.921) 5.410 1.939 ( 0.000 -2.224 -3.567) 4.203 3.280 ( 0.000 3.069 27.716) 27.885 3.667 ( 0.000 -1.067 -2.689) 2.892 4.208 ( -0.000 4.224 5.855) 7.220 4.211 ( 0.000 -10.870 -9.114) 14.185 4.842 ( -0.000 7.291 -6.289) 9.629 5.150 ( -0.000 7.737 9.822) 12.503 5.681 ( 0.000 -3.642 12.329) 12.856 6.288 ( 0.000 -7.461 -21.633) 22.883 7.085 ( 0.000 0.109 1.853) 1.856 7.112 ( 0.000 -1.631 -0.142) 1.637 7.357 ( -0.000 3.103 5.593) 6.397 7.601 ( -0.000 6.775 5.887) 8.975 7.637 ( -0.000 4.286 -6.959) 8.172 8.006 ( 0.000 -4.840 3.109) 5.752 8.504 ( -0.000 11.284 -0.488) 11.295 8.585 ( 0.000 -3.036 8.599) 9.119 9.007 ( 0.000 -0.926 4.802) 4.891 9.312 ( 0.000 -5.577 -0.292) 5.585 9.910 ( 0.000 -10.332 -3.567) 10.930 10.024 ( -0.000 3.123 -9.445) 9.948 10.112 ( 0.000 -3.872 4.767) 6.141 10.455 ( -0.000 5.610 -3.992) 6.885 10.573 ( -0.000 6.306 8.919) 10.923 10.863 ( 0.000 -0.598 0.066) 0.601 11.071 ( 0.000 -2.256 1.693) 2.820 11.220 ( -0.000 2.875 -4.721) 5.528 11.478 ( 0.000 -1.021 -1.417) 1.746 12.067 ( -0.000 0.129 -6.708) 6.710 12.121 ( -0.000 4.210 -15.181) 15.754 13.068 ( 0.000 -16.777 -4.186) 17.291======================= Grid point 154 (97/115) =======================q-point: (-0.26 -0.37 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.358 ( 0.309 0.000 2.435) 2.454 1.467 ( -1.329 -0.000 0.084) 1.332 1.467 ( -1.175 -0.000 -5.529) 5.652 1.550 ( 2.218 0.000 -2.510) 3.350 1.712 ( -3.609 -0.000 -1.933) 4.094 1.893 ( -2.246 -0.000 -4.801) 5.300 3.442 ( 12.573 0.000 -2.242) 12.771 3.765 ( -2.312 -0.000 19.070) 19.210 4.102 ( 19.378 0.000 7.641) 20.830 4.314 ( -6.382 -0.000 -4.847) 8.014 4.922 ( -17.781 -0.000 6.134) 18.809 5.174 ( 3.855 0.000 7.649) 8.566 5.797 ( 3.402 0.000 -29.799) 29.992 6.038 ( -1.928 -0.000 8.531) 8.746 7.038 ( 0.345 0.000 2.095) 2.123 7.270 ( -7.484 -0.000 0.999) 7.551 7.439 ( -2.877 -0.000 -8.660) 9.126 7.540 ( -6.495 -0.000 7.735) 10.100 7.800 ( -12.535 -0.000 6.740) 14.232 8.182 ( 2.194 0.000 4.425) 4.940 8.372 ( -5.987 -0.000 -0.744) 6.033 8.729 ( -1.315 -0.000 2.762) 3.059 9.206 ( 1.671 0.000 12.606) 12.716 9.384 ( -1.702 -0.000 -1.990) 2.619 9.712 ( 1.374 0.000 -13.869) 13.937 9.941 ( 3.022 0.000 -6.216) 6.912 10.274 ( 1.407 0.000 6.500) 6.651 10.300 ( -4.234 -0.000 -7.731) 8.815 10.622 ( -0.293 -0.000 6.294) 6.301 10.900 ( -2.485 -0.000 1.457) 2.881 10.956 ( 7.630 0.000 -2.433) 8.008 11.192 ( -4.433 -0.000 -3.725) 5.790 11.350 ( 2.834 0.000 -5.300) 6.010 11.835 ( 7.418 0.000 -2.002) 7.684 11.873 ( 2.939 0.000 -8.046) 8.566 13.014 ( 15.560 0.000 -5.861) 16.627======================= Grid point 157 (98/115) =======================q-point: (-0.26 0.38 -0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 288Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( -2.458 -9.242 0.221) 9.565 1.330 ( -0.449 -7.007 2.252) 7.374 1.552 ( 0.088 -1.164 -0.871) 1.456 1.712 ( 1.265 0.574 -2.666) 3.006 1.876 ( 1.925 -3.500 -4.504) 6.020 1.996 ( -0.613 -2.548 -2.451) 3.588 2.827 ( -5.867 1.514 19.399) 20.324 3.618 ( 5.863 -3.146 -1.555) 6.833 4.079 ( 8.680 11.913 -3.382) 15.123 4.462 ( 1.220 -5.244 -5.489) 7.688 4.835 ( -1.920 -1.591 8.724) 9.073 5.069 ( -7.413 4.096 -1.574) 8.615 5.542 ( -4.594 2.951 7.032) 8.903 6.526 ( 8.946 -6.236 -9.071) 14.184 6.993 ( 0.453 0.466 1.139) 1.311 7.127 ( -1.776 5.460 3.510) 6.730 7.481 ( -13.955 0.121 -2.538) 14.184 7.637 ( -14.647 3.610 3.789) 15.554 7.795 ( -2.759 0.984 -4.919) 5.725 7.975 ( -4.071 -0.483 2.899) 5.021 8.403 ( 0.353 -2.838 7.477) 8.005 8.541 ( -2.487 11.871 -0.573) 12.143 8.997 ( -3.618 -0.517 0.344) 3.671 9.330 ( -1.686 -6.814 0.125) 7.021 9.848 ( 8.662 -5.628 -0.359) 10.336 10.005 ( 2.448 -4.633 3.649) 6.385 10.185 ( 0.357 5.380 -4.763) 7.194 10.377 ( 1.924 3.527 6.386) 7.545 10.552 ( -2.843 2.862 -1.472) 4.294 10.876 ( -0.619 -1.376 -0.428) 1.568 10.934 ( 6.082 -0.204 3.595) 7.068 11.295 ( 0.435 2.648 -2.060) 3.383 11.529 ( -0.708 -4.360 -3.002) 5.341 12.158 ( 1.328 -0.161 -3.973) 4.193 12.362 ( 9.001 -0.405 -13.897) 16.563 13.014 ( 11.842 -13.605 -2.777) 18.250======================= Grid point 158 (99/115) =======================q-point: ( 0.74 -0.49 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.341 ( -0.936 -0.000 -0.055) 0.938 1.466 ( -1.176 -0.000 1.577) 1.967 1.537 ( -0.017 0.000 -1.223) 1.223 1.590 ( 1.231 0.000 -4.823) 4.978 1.828 ( -0.300 -0.000 -3.587) 3.600 1.976 ( 2.361 0.000 -1.822) 2.982 3.298 ( 11.016 0.000 -8.519) 13.926 3.381 ( -6.630 -0.000 21.203) 22.215 3.792 ( 7.421 0.000 0.483) 7.437 4.433 ( 4.882 0.000 3.647) 6.094 4.991 ( -2.838 -0.000 0.446) 2.873 5.117 ( -8.966 -0.000 1.479) 9.087 5.922 ( -5.242 -0.000 10.166) 11.438 6.138 ( 9.251 0.000 -16.371) 18.804 7.024 ( -3.425 -0.000 2.260) 4.104 7.225 ( -3.330 -0.000 8.633) 9.253 7.700 ( -4.726 -0.000 -8.556) 9.774 7.774 ( -18.334 -0.000 -2.008) 18.443 8.051 ( -21.994 -0.000 2.850) 22.178 8.073 ( 1.219 0.000 2.364) 2.660 8.532 ( -10.679 -0.000 1.060) 10.731 8.581 ( 2.519 0.000 9.183) 9.522 9.092 ( -4.786 -0.000 2.186) 5.262 9.445 ( -0.219 -0.000 -1.363) 1.381 9.838 ( 7.888 0.000 3.873) 8.788 9.895 ( 2.243 0.000 -8.224) 8.524 10.086 ( 6.654 0.000 5.895) 8.890 10.392 ( 2.513 0.000 3.588) 4.381 10.607 ( -6.514 -0.000 -0.191) 6.517 10.806 ( 10.657 0.000 0.233) 10.660 10.925 ( -2.618 -0.000 0.667) 2.702 11.202 ( 5.207 0.000 1.767) 5.498 11.442 ( 1.918 0.000 -8.630) 8.840 11.918 ( 3.618 0.000 -16.629) 17.018 11.987 ( 2.895 0.000 -8.586) 9.061 12.707 ( 25.481 0.000 -4.701) 25.911======================= Grid point 162 (100/115) =======================q-point: (-0.26 0.26 -0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( -3.526 -6.617 -0.000) 7.498 1.321 ( -1.043 -9.517 -0.000) 9.574 1.559 ( 0.145 -1.669 -0.000) 1.675 1.717 ( 1.057 0.819 0.000) 1.337 1.820 ( 5.508 -5.231 -0.000) 7.596 2.047 ( -0.068 -0.776 -0.000) 0.779 2.844 ( -14.719 -1.117 -0.000) 14.761 3.547 ( 4.537 -3.775 -0.000) 5.902 3.979 ( 7.358 13.317 0.000) 15.214 4.191 ( 16.378 7.994 0.000) 18.225 4.997 ( -11.796 -11.240 -0.000) 16.294 5.279 ( -9.945 0.361 -0.000) 9.951 5.529 ( -2.996 3.130 0.000) 4.333 6.378 ( 12.497 -4.091 -0.000) 13.149 6.991 ( 0.160 -1.406 -0.000) 1.415 7.162 ( -6.848 11.384 0.000) 13.285 7.830 ( -13.631 -1.384 -0.000) 13.701 7.876 ( -4.373 -0.665 -0.000) 4.423 7.955 ( -17.307 -0.969 -0.000) 17.334 8.125 ( -14.503 6.885 0.000) 16.055 8.322 ( -0.439 -2.212 -0.000) 2.255 8.622 ( -5.744 9.384 0.000) 11.003 9.106 ( -6.870 -0.231 -0.000) 6.874 9.361 ( -1.201 -5.483 -0.000) 5.613 9.635 ( 12.497 -6.686 -0.000) 14.173 9.868 ( 6.920 -3.599 -0.000) 7.800 10.182 ( 4.377 6.936 0.000) 8.202 10.263 ( 2.945 1.576 0.000) 3.340 10.634 ( -3.604 -0.854 -0.000) 3.704 10.731 ( 9.987 -0.521 0.000) 10.000 10.909 ( -1.803 -1.660 -0.000) 2.451 11.267 ( 5.315 2.879 0.000) 6.045 11.590 ( -0.992 -4.776 -0.000) 4.878 12.172 ( 1.713 -0.133 0.000) 1.718 12.289 ( 10.164 -6.193 -0.000) 11.902 12.742 ( 18.601 -5.347 -0.000) 19.355======================= Grid point 163 (101/115) =======================q-point: (-0.27 0.40 -0.73)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( -0.306 -0.000 -0.631) 0.702 1.471 ( -1.882 -0.000 0.550) 1.961 1.556 ( 0.644 0.000 -1.036) 1.220 1.656 ( 0.432 0.000 -3.311) 3.339 1.831 ( 3.955 0.000 -1.090) 4.103 1.881 ( 7.576 0.000 -0.094) 7.576 3.329 ( -17.296 -0.000 7.469) 18.840 3.365 ( 6.051 0.000 -13.280) 14.594 3.700 ( 2.235 0.000 0.695) 2.341 4.013 ( 10.359 0.000 16.262) 19.281 5.205 ( -2.310 -0.000 0.163) 2.316 5.262 ( -6.817 -0.000 -11.836) 13.659 5.809 ( -4.075 -0.000 10.935) 11.669 6.125 ( 12.045 0.000 -4.330) 12.799 7.023 ( -0.139 -0.000 0.881) 0.892 7.257 ( -13.479 -0.000 4.170) 14.110 7.850 ( 0.776 0.000 -1.175) 1.408 8.103 ( -3.263 -0.000 -3.045) 4.463 8.155 ( -15.213 -0.000 -1.312) 15.269 8.379 ( 2.518 0.000 4.923) 5.530 8.499 ( -26.040 -0.000 0.378) 26.043 8.762 ( -16.315 -0.000 1.559) 16.390 9.208 ( -5.751 -0.000 -1.990) 6.086 9.423 ( 3.185 0.000 0.870) 3.302 9.562 ( 9.914 0.000 5.062) 11.132 9.759 ( 14.510 0.000 5.147) 15.396 9.968 ( 2.009 0.000 -3.570) 4.096 10.228 ( 3.552 0.000 4.522) 5.750 10.572 ( 9.299 0.000 2.076) 9.528 10.719 ( -3.001 -0.000 -0.580) 3.056 10.977 ( -3.410 -0.000 0.240) 3.418 11.011 ( 12.538 0.000 -0.646) 12.554 11.558 ( 5.710 0.000 -6.787) 8.869 12.078 ( 1.974 0.000 -5.927) 6.247 12.209 ( -1.655 -0.000 -10.887) 11.012 12.288 ( 22.243 0.000 -3.191) 22.471======================= Grid point 168 (102/115) =======================q-point: (-0.28 0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 107Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( 2.977 0.000 0.000) 2.977 1.515 ( -3.032 -0.000 -0.000) 3.032 1.551 ( 1.125 0.000 0.000) 1.125 1.693 ( -0.410 -0.000 -0.000) 0.410 1.753 ( 4.703 0.000 0.000) 4.703 1.780 ( 1.143 0.000 0.000) 1.143 3.408 ( 15.656 0.000 0.000) 15.656 3.630 ( 3.769 0.000 0.000) 3.769 3.638 ( -1.736 -0.000 -0.000) 1.736 3.674 ( -21.956 -0.000 -0.000) 21.956 5.221 ( 0.205 0.000 0.000) 0.205 5.606 ( -7.043 -0.000 -0.000) 7.043 5.639 ( 2.190 0.000 0.000) 2.190 5.905 ( 13.000 0.000 0.000) 13.000 7.024 ( -0.504 -0.000 -0.000) 0.504 7.530 ( -17.614 -0.000 -0.000) 17.614 7.820 ( 1.838 0.000 0.000) 1.838 8.158 ( 2.988 0.000 0.000) 2.988 8.289 ( 2.443 0.000 0.000) 2.443 8.407 ( -10.352 -0.000 -0.000) 10.352 8.995 ( -24.095 -0.000 -0.000) 24.095 9.095 ( -18.015 -0.000 -0.000) 18.015 9.254 ( 14.312 0.000 0.000) 14.312 9.309 ( 3.182 0.000 0.000) 3.182 9.352 ( 17.440 0.000 0.000) 17.440 9.410 ( -3.673 -0.000 -0.000) 3.673 9.977 ( 0.008 0.000 0.000) 0.008 10.126 ( 1.176 0.000 0.000) 1.176 10.399 ( 5.775 0.000 0.000) 5.775 10.753 ( -0.342 -0.000 -0.000) 0.342 10.778 ( 10.465 0.000 0.000) 10.465 11.026 ( 0.269 0.000 0.000) 0.269 11.354 ( 18.651 0.000 0.000) 18.651 12.107 ( 1.280 0.000 0.000) 1.280 12.114 ( 1.049 0.000 0.000) 1.049 12.372 ( -2.815 -0.000 -0.000) 2.815======================= Grid point 189 (103/115) =======================q-point: (-0.31 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( 0.000 -0.000 2.907) 2.907 1.451 ( -0.000 0.000 -0.580) 0.580 1.453 ( -0.000 0.000 -5.714) 5.714 1.583 ( -0.000 0.000 -4.356) 4.356 1.664 ( -0.000 0.000 -0.365) 0.365 1.867 ( -0.000 0.000 -5.041) 5.041 3.589 ( -0.000 0.000 -2.788) 2.788 3.742 ( 0.000 -0.000 20.612) 20.612 4.230 ( -0.000 0.000 -4.455) 4.455 4.435 ( 0.000 -0.000 15.496) 15.496 4.603 ( -0.000 0.000 -1.553) 1.553 5.219 ( 0.000 -0.000 6.413) 6.413 5.833 ( -0.000 0.000 -31.569) 31.569 6.014 ( 0.000 -0.000 11.065) 11.065 7.083 ( -0.000 0.000 -0.957) 0.957 7.147 ( 0.000 -0.000 1.223) 1.223 7.410 ( -0.000 0.000 -8.250) 8.250 7.486 ( 0.000 -0.000 9.560) 9.560 7.672 ( 0.000 -0.000 7.773) 7.773 8.205 ( 0.000 -0.000 4.969) 4.969 8.313 ( -0.000 0.000 -0.984) 0.984 8.714 ( 0.000 -0.000 1.430) 1.430 9.231 ( 0.000 -0.000 14.964) 14.964 9.358 ( -0.000 0.000 -2.537) 2.537 9.728 ( -0.000 0.000 -14.408) 14.408 9.972 ( -0.000 0.000 -8.017) 8.017 10.251 ( -0.000 0.000 -7.658) 7.658 10.285 ( 0.000 -0.000 6.550) 6.550 10.624 ( 0.000 -0.000 6.638) 6.638 10.874 ( 0.000 -0.000 0.635) 0.635 11.081 ( -0.000 0.000 -5.688) 5.688 11.097 ( -0.000 0.000 -1.791) 1.791 11.378 ( -0.000 0.000 -4.814) 4.814 11.901 ( -0.000 0.000 -9.121) 9.121 11.913 ( 0.000 -0.000 0.365) 0.365 13.169 ( -0.000 0.000 -5.570) 5.570======================= Grid point 192 (104/115) =======================q-point: (-0.31 0.44 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( 0.000 -10.446 0.594) 10.463 1.325 ( 0.000 -6.101 2.357) 6.540 1.553 ( 0.000 -1.008 -0.889) 1.344 1.727 ( -0.000 0.058 -2.445) 2.445 1.889 ( -0.000 -1.323 -6.920) 7.045 1.992 ( 0.000 -2.783 -1.747) 3.286 2.771 ( 0.000 2.452 21.655) 21.793 3.688 ( 0.000 -5.844 0.523) 5.867 4.180 ( -0.000 12.477 -2.239) 12.676 4.427 ( 0.000 -11.887 -11.921) 16.835 4.884 ( -0.000 0.833 3.562) 3.659 4.954 ( -0.000 6.232 8.807) 10.789 5.490 ( -0.000 6.532 5.389) 8.468 6.626 ( 0.000 -8.381 -11.809) 14.481 7.005 ( -0.000 1.342 4.853) 5.035 7.116 ( 0.000 -1.175 -0.218) 1.195 7.321 ( -0.000 4.337 -1.420) 4.563 7.485 ( -0.000 6.314 5.638) 8.465 7.762 ( -0.000 1.278 -5.446) 5.594 7.938 ( 0.000 -3.192 3.693) 4.882 8.407 ( 0.000 -3.285 7.585) 8.266 8.518 ( -0.000 13.159 -0.751) 13.180 8.961 ( 0.000 -1.022 0.866) 1.340 9.312 ( 0.000 -6.907 0.174) 6.909 9.953 ( 0.000 -5.713 -1.208) 5.839 10.022 ( 0.000 -4.856 2.882) 5.646 10.177 ( -0.000 5.198 -4.629) 6.961 10.396 ( -0.000 3.819 6.683) 7.697 10.524 ( -0.000 4.917 -1.744) 5.218 10.868 ( 0.000 -1.204 -0.457) 1.288 10.998 ( 0.000 -0.353 4.132) 4.147 11.295 ( -0.000 3.060 -2.629) 4.034 11.522 ( 0.000 -4.762 -2.192) 5.242 12.172 ( -0.000 -0.283 -3.625) 3.636 12.460 ( -0.000 1.445 -15.487) 15.555 13.131 ( 0.000 -16.146 -2.145) 16.288======================= Grid point 193 (105/115) =======================q-point: ( 0.68 -0.43 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 183Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.328 ( -0.352 -0.000 0.595) 0.691 1.442 ( -1.119 -0.000 1.927) 2.228 1.530 ( -0.504 -0.000 -1.659) 1.733 1.625 ( 2.397 0.000 -4.524) 5.119 1.785 ( -3.563 -0.000 -5.144) 6.257 1.980 ( -1.140 -0.000 -3.522) 3.702 3.280 ( -3.636 -0.000 25.560) 25.817 3.541 ( 12.385 0.000 -7.325) 14.389 3.992 ( 12.080 0.000 5.791) 13.397 4.439 ( -3.954 -0.000 -6.568) 7.666 4.896 ( -12.726 -0.000 -2.719) 13.013 5.003 ( 3.689 0.000 8.179) 8.972 5.801 ( -6.324 -0.000 14.342) 15.674 6.304 ( 7.007 0.000 -20.396) 21.566 7.001 ( 2.144 0.000 1.402) 2.562 7.192 ( -1.393 -0.000 7.057) 7.193 7.450 ( -13.827 -0.000 0.470) 13.835 7.617 ( -3.346 -0.000 -8.842) 9.454 7.688 ( -14.375 -0.000 4.694) 15.122 8.098 ( 1.102 0.000 4.115) 4.260 8.376 ( -5.375 -0.000 0.257) 5.381 8.613 ( 0.890 0.000 8.703) 8.748 9.033 ( -1.461 -0.000 4.041) 4.297 9.416 ( -1.958 -0.000 -0.827) 2.125 9.941 ( 2.255 0.000 -8.937) 9.217 9.978 ( 5.862 0.000 1.334) 6.012 10.159 ( 1.363 0.000 5.104) 5.283 10.406 ( -1.773 -0.000 -1.259) 2.175 10.505 ( -2.529 -0.000 3.385) 4.226 10.886 ( -1.452 -0.000 -0.010) 1.453 10.996 ( 8.288 0.000 0.357) 8.296 11.227 ( -1.691 -0.000 -0.845) 1.890 11.473 ( 1.269 0.000 -6.316) 6.443 12.018 ( 5.211 0.000 -15.925) 16.756 12.043 ( 2.441 0.000 -7.988) 8.352 13.113 ( 15.020 0.000 -4.046) 15.556======================= Grid point 197 (106/115) =======================q-point: (-0.32 0.32 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 162Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( -2.789 -9.721 -0.000) 10.113 1.307 ( -0.551 -7.815 -0.000) 7.834 1.562 ( 0.103 -1.650 -0.000) 1.653 1.740 ( 1.086 0.528 0.000) 1.207 1.929 ( 4.957 -6.677 -0.000) 8.316 2.032 ( -1.219 -2.591 -0.000) 2.863 2.606 ( -8.979 3.127 0.000) 9.508 3.629 ( 3.941 -4.847 -0.000) 6.247 4.135 ( 7.552 14.757 0.000) 16.577 4.508 ( 15.808 5.248 0.000) 16.657 4.753 ( -11.611 -15.777 -0.000) 19.590 5.067 ( -11.847 1.685 -0.000) 11.966 5.478 ( -2.358 9.337 0.000) 9.630 6.610 ( 10.860 -5.706 -0.000) 12.268 6.982 ( -1.363 -0.242 -0.000) 1.384 7.093 ( -0.126 6.720 0.000) 6.721 7.523 ( -13.331 -0.736 -0.000) 13.352 7.585 ( -17.181 4.020 -0.000) 17.645 7.858 ( -0.513 -2.798 -0.000) 2.845 7.933 ( -6.765 2.587 0.000) 7.243 8.322 ( 0.252 -3.128 -0.000) 3.138 8.548 ( -2.259 12.814 0.000) 13.011 8.995 ( -4.164 -0.841 -0.000) 4.248 9.327 ( -1.686 -6.778 -0.000) 6.984 9.856 ( 9.586 -4.563 -0.000) 10.617 9.963 ( 3.069 -4.488 -0.000) 5.437 10.233 ( 0.446 6.564 0.000) 6.579 10.307 ( 1.555 1.563 0.000) 2.205 10.568 ( -2.617 2.698 0.000) 3.759 10.883 ( -0.915 -1.513 -0.000) 1.768 10.892 ( 5.960 0.082 0.000) 5.960 11.318 ( 0.717 2.615 0.000) 2.711 11.561 ( -1.417 -5.088 -0.000) 5.282 12.198 ( 0.977 -0.286 -0.000) 1.018 12.513 ( 10.775 -1.569 0.000) 10.889 13.043 ( 11.126 -12.674 -0.000) 16.865======================= Grid point 198 (107/115) =======================q-point: (-0.33 0.45 -0.67)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.351 ( -1.366 -0.000 -0.659) 1.516 1.436 ( -1.753 -0.000 1.221) 2.137 1.562 ( 0.018 0.000 -1.142) 1.142 1.672 ( 1.244 0.000 -3.170) 3.405 1.905 ( 2.740 0.000 -3.849) 4.725 2.001 ( 3.883 0.000 -0.767) 3.958 3.016 ( -13.863 -0.000 14.349) 19.952 3.504 ( 9.054 0.000 -11.127) 14.345 3.765 ( 4.561 0.000 1.678) 4.860 4.256 ( 13.642 0.000 11.690) 17.965 5.105 ( -8.999 -0.000 -9.941) 13.409 5.125 ( -6.139 -0.000 -1.480) 6.315 5.683 ( -8.560 -0.000 12.934) 15.510 6.364 ( 12.328 0.000 -6.447) 13.912 7.005 ( -2.338 -0.000 -0.132) 2.342 7.075 ( -3.987 -0.000 5.626) 6.896 7.822 ( -18.189 -0.000 -2.303) 18.334 7.842 ( -2.009 -0.000 -5.139) 5.518 8.010 ( -23.676 -0.000 1.318) 23.713 8.036 ( -2.598 -0.000 1.236) 2.877 8.418 ( 1.497 0.000 6.380) 6.553 8.506 ( -9.904 -0.000 1.241) 9.981 9.091 ( -5.610 -0.000 -1.340) 5.768 9.436 ( -0.590 -0.000 2.024) 2.108 9.779 ( 10.498 0.000 1.113) 10.557 9.972 ( 7.597 0.000 5.138) 9.172 10.015 ( 2.697 0.000 -3.854) 4.704 10.293 ( 2.925 0.000 4.606) 5.456 10.633 ( -5.559 -0.000 -1.322) 5.714 10.769 ( 10.110 0.000 2.615) 10.443 10.924 ( -2.056 -0.000 -0.309) 2.079 11.207 ( 6.395 0.000 -1.449) 6.557 11.587 ( -0.368 -0.000 -5.350) 5.362 12.123 ( 2.205 0.000 -4.873) 5.349 12.234 ( 4.856 0.000 -12.705) 13.601 12.780 ( 24.785 0.000 -2.520) 24.913======================= Grid point 203 (108/115) =======================q-point: (-0.33 0.33 -0.67)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( -0.176 -0.000 -0.000) 0.176 1.465 ( -2.275 -0.000 -0.000) 2.275 1.567 ( 0.689 0.000 0.000) 0.689 1.692 ( 0.306 0.000 0.000) 0.306 1.841 ( 5.025 0.000 0.000) 5.025 1.882 ( 7.716 0.000 0.000) 7.716 3.249 ( -21.333 -0.000 -0.000) 21.333 3.608 ( -0.401 -0.000 -0.000) 0.401 3.693 ( 2.583 0.000 0.000) 2.583 3.738 ( 17.928 0.000 0.000) 17.928 5.208 ( -1.716 -0.000 -0.000) 1.716 5.457 ( -8.415 -0.000 -0.000) 8.415 5.623 ( -4.075 -0.000 -0.000) 4.075 6.163 ( 13.364 0.000 0.000) 13.364 7.019 ( -0.097 -0.000 -0.000) 0.097 7.213 ( -14.102 -0.000 -0.000) 14.102 7.857 ( 1.928 0.000 0.000) 1.928 8.140 ( -4.184 -0.000 -0.000) 4.184 8.169 ( -14.506 -0.000 -0.000) 14.506 8.327 ( 1.525 0.000 0.000) 1.525 8.497 ( -26.199 -0.000 -0.000) 26.199 8.744 ( -16.381 -0.000 -0.000) 16.381 9.255 ( -7.734 -0.000 -0.000) 7.734 9.370 ( 2.705 0.000 0.000) 2.705 9.531 ( 13.908 0.000 0.000) 13.908 9.701 ( 14.033 0.000 0.000) 14.033 10.004 ( 2.201 0.000 0.000) 2.201 10.179 ( 3.450 0.000 0.000) 3.450 10.548 ( 9.281 0.000 0.000) 9.281 10.725 ( -2.706 -0.000 -0.000) 2.706 10.976 ( -3.044 -0.000 -0.000) 3.044 11.022 ( 13.133 0.000 0.000) 13.133 11.627 ( 5.202 0.000 0.000) 5.202 12.138 ( 1.555 0.000 0.000) 1.555 12.320 ( 21.694 0.000 0.000) 21.694 12.324 ( -1.169 -0.000 -0.000) 1.169======================= Grid point 229 (109/115) =======================q-point: ( 0.62 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( 0.000 -0.000 0.918) 0.918 1.429 ( 0.000 -0.000 2.020) 2.020 1.524 ( -0.000 0.000 -2.006) 2.006 1.666 ( -0.000 0.000 -3.748) 3.748 1.729 ( -0.000 0.000 -6.099) 6.099 1.964 ( -0.000 0.000 -4.114) 4.114 3.244 ( 0.000 -0.000 26.574) 26.574 3.688 ( -0.000 0.000 -6.646) 6.646 4.155 ( 0.000 -0.000 12.137) 12.137 4.372 ( -0.000 0.000 -9.462) 9.462 4.727 ( -0.000 0.000 -8.346) 8.346 5.058 ( 0.000 -0.000 9.124) 9.124 5.727 ( 0.000 -0.000 16.656) 16.656 6.378 ( -0.000 0.000 -22.628) 22.628 7.084 ( 0.000 -0.000 1.874) 1.874 7.133 ( 0.000 -0.000 0.301) 0.301 7.302 ( 0.000 -0.000 7.209) 7.209 7.538 ( 0.000 -0.000 5.864) 5.864 7.583 ( -0.000 0.000 -8.720) 8.720 8.109 ( 0.000 -0.000 4.691) 4.691 8.323 ( -0.000 0.000 -0.134) 0.134 8.621 ( 0.000 -0.000 8.203) 8.203 9.021 ( 0.000 -0.000 5.406) 5.406 9.393 ( -0.000 0.000 -1.092) 1.092 9.967 ( -0.000 0.000 -9.433) 9.433 10.042 ( 0.000 -0.000 0.020) 0.020 10.164 ( 0.000 -0.000 5.361) 5.361 10.371 ( -0.000 0.000 -3.955) 3.955 10.492 ( 0.000 -0.000 5.937) 5.937 10.871 ( -0.000 0.000 -0.360) 0.360 11.099 ( 0.000 -0.000 3.214) 3.214 11.185 ( -0.000 0.000 -4.595) 4.595 11.486 ( -0.000 0.000 -5.447) 5.447 12.064 ( -0.000 0.000 -6.996) 6.996 12.079 ( -0.000 0.000 -16.589) 16.589 13.263 ( -0.000 0.000 -3.761) 3.761======================= Grid point 233 (110/115) =======================q-point: (-0.38 0.38 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -0.000 -11.112 -0.000) 11.112 1.301 ( -0.000 -6.820 -0.000) 6.820 1.563 ( -0.000 -1.511 -0.000) 1.511 1.752 ( 0.000 0.231 0.000) 0.231 1.990 ( -0.000 -5.931 -0.000) 5.931 2.009 ( -0.000 -2.940 -0.000) 2.940 2.516 ( 0.000 4.913 0.000) 4.913 3.676 ( -0.000 -6.891 -0.000) 6.891 4.221 ( 0.000 15.576 0.000) 15.576 4.621 ( -0.000 -17.750 -0.000) 17.750 4.762 ( 0.000 1.711 0.000) 1.711 4.852 ( 0.000 4.802 0.000) 4.802 5.450 ( 0.000 12.576 0.000) 12.576 6.746 ( -0.000 -8.487 -0.000) 8.487 6.949 ( 0.000 2.107 0.000) 2.107 7.118 ( -0.000 -0.928 -0.000) 0.928 7.380 ( -0.000 -0.383 -0.000) 0.383 7.386 ( 0.000 10.677 0.000) 10.677 7.852 ( -0.000 -3.386 -0.000) 3.386 7.864 ( 0.000 0.593 0.000) 0.593 8.326 ( -0.000 -3.425 -0.000) 3.425 8.527 ( 0.000 14.115 0.000) 14.115 8.953 ( -0.000 -1.232 -0.000) 1.232 9.309 ( -0.000 -7.418 -0.000) 7.418 9.965 ( -0.000 -3.326 -0.000) 3.326 9.992 ( -0.000 -4.729 -0.000) 4.729 10.222 ( 0.000 5.558 0.000) 5.558 10.322 ( 0.000 1.557 0.000) 1.557 10.543 ( 0.000 5.004 0.000) 5.004 10.874 ( -0.000 -1.434 -0.000) 1.434 10.951 ( 0.000 0.262 0.000) 0.262 11.321 ( 0.000 3.120 0.000) 3.120 11.546 ( -0.000 -5.732 -0.000) 5.732 12.208 ( -0.000 -0.449 -0.000) 0.449 12.631 ( 0.000 1.124 0.000) 1.124 13.153 ( -0.000 -15.880 -0.000) 15.880======================= Grid point 234 (111/115) =======================q-point: ( 0.62 -0.49 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.327 ( -0.892 -0.000 -0.269) 0.932 1.405 ( -1.344 -0.000 1.537) 2.042 1.559 ( -0.289 -0.000 -1.182) 1.217 1.703 ( 1.813 0.000 -2.867) 3.392 1.918 ( -1.190 -0.000 -7.967) 8.055 2.031 ( -0.153 -0.000 -1.629) 1.636 2.810 ( -7.053 -0.000 20.233) 21.428 3.707 ( 10.397 0.000 -8.187) 13.234 3.881 ( 6.719 0.000 4.509) 8.092 4.499 ( 9.765 0.000 2.045) 9.977 4.938 ( -6.791 -0.000 -3.632) 7.701 4.977 ( -8.028 -0.000 -4.145) 9.035 5.500 ( -9.234 -0.000 14.838) 17.477 6.595 ( 10.842 0.000 -8.527) 13.794 6.987 ( 1.291 0.000 0.010) 1.291 7.054 ( 0.693 0.000 5.264) 5.309 7.481 ( -16.209 -0.000 -2.654) 16.425 7.607 ( -16.463 -0.000 3.553) 16.842 7.783 ( -3.140 -0.000 -7.511) 8.141 8.013 ( -0.144 -0.000 4.448) 4.450 8.367 ( -4.605 -0.000 0.448) 4.627 8.439 ( 0.655 0.000 7.293) 7.322 9.004 ( -3.076 -0.000 -0.053) 3.077 9.417 ( -1.022 -0.000 0.470) 1.125 9.947 ( 6.572 0.000 0.768) 6.617 10.066 ( 2.260 0.000 4.111) 4.692 10.070 ( 2.790 0.000 -4.098) 4.957 10.337 ( 1.460 0.000 4.457) 4.690 10.521 ( -5.227 -0.000 -1.808) 5.531 10.894 ( -1.061 -0.000 -0.629) 1.234 10.936 ( 6.466 0.000 3.927) 7.565 11.262 ( 0.281 0.000 -2.016) 2.035 11.580 ( -0.202 0.000 -3.967) 3.972 12.159 ( 1.452 0.000 -4.124) 4.372 12.367 ( 6.963 0.000 -15.005) 16.542 13.174 ( 14.535 0.000 -2.039) 14.677======================= Grid point 239 (112/115) =======================q-point: (-0.39 0.39 -0.61)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 107Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( -1.446 -0.000 -0.000) 1.446 1.423 ( -2.059 -0.000 -0.000) 2.059 1.575 ( 0.063 0.000 0.000) 0.063 1.706 ( 1.110 0.000 0.000) 1.110 1.953 ( 5.573 0.000 0.000) 5.573 2.008 ( 4.337 0.000 0.000) 4.337 2.860 ( -18.135 -0.000 -0.000) 18.135 3.656 ( 5.664 0.000 0.000) 5.664 3.745 ( 3.409 0.000 0.000) 3.409 4.095 ( 18.438 0.000 0.000) 18.438 5.145 ( -4.982 -0.000 -0.000) 4.982 5.275 ( -10.436 -0.000 -0.000) 10.436 5.487 ( -9.415 -0.000 -0.000) 9.415 6.422 ( 13.098 0.000 0.000) 13.098 7.012 ( -5.851 -0.000 -0.000) 5.851 7.016 ( -0.339 -0.000 -0.000) 0.339 7.848 ( -17.592 -0.000 -0.000) 17.592 7.893 ( 1.672 0.000 0.000) 1.672 7.997 ( -24.795 -0.000 -0.000) 24.795 8.026 ( -6.703 -0.000 -0.000) 6.703 8.350 ( 0.816 0.000 0.000) 0.816 8.492 ( -9.457 -0.000 -0.000) 9.457 9.112 ( -6.622 -0.000 -0.000) 6.622 9.404 ( 0.866 0.000 0.000) 0.866 9.780 ( 11.104 0.000 0.000) 11.104 9.910 ( 7.707 0.000 0.000) 7.707 10.053 ( 2.782 0.000 0.000) 2.782 10.243 ( 2.920 0.000 0.000) 2.920 10.646 ( -5.182 -0.000 -0.000) 5.182 10.738 ( 9.474 0.000 0.000) 9.474 10.929 ( -1.818 -0.000 -0.000) 1.818 11.225 ( 6.615 0.000 0.000) 6.615 11.642 ( -1.201 -0.000 -0.000) 1.201 12.172 ( 1.692 0.000 0.000) 1.692 12.369 ( 6.279 0.000 0.000) 6.279 12.806 ( 24.485 0.000 0.000) 24.485======================= Grid point 271 (113/115) =======================q-point: ( 0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 0.000 -0.000 0.004) 0.004 1.390 ( 0.000 -0.000 1.592) 1.592 1.555 ( -0.000 0.000 -1.210) 1.210 1.727 ( -0.000 0.000 -2.209) 2.209 1.895 ( -0.000 0.000 -10.237) 10.237 2.024 ( -0.000 0.000 -1.972) 1.972 2.742 ( 0.000 -0.000 22.469) 22.469 3.828 ( -0.000 0.000 -6.462) 6.462 3.964 ( 0.000 -0.000 6.698) 6.698 4.588 ( -0.000 0.000 -11.307) 11.307 4.881 ( -0.000 0.000 -6.201) 6.201 4.882 ( 0.000 -0.000 7.594) 7.594 5.390 ( 0.000 -0.000 15.795) 15.795 6.726 ( -0.000 0.000 -11.928) 11.928 6.990 ( 0.000 -0.000 5.741) 5.741 7.130 ( 0.000 -0.000 0.090) 0.090 7.246 ( -0.000 0.000 -0.515) 0.515 7.435 ( 0.000 -0.000 4.264) 4.264 7.748 ( -0.000 0.000 -7.601) 7.601 8.014 ( 0.000 -0.000 4.958) 4.958 8.323 ( 0.000 -0.000 0.077) 0.077 8.445 ( 0.000 -0.000 7.584) 7.584 8.974 ( 0.000 -0.000 0.647) 0.647 9.406 ( -0.000 0.000 -0.294) 0.294 10.021 ( 0.000 -0.000 1.321) 1.321 10.078 ( 0.000 -0.000 3.067) 3.067 10.104 ( -0.000 0.000 -4.305) 4.305 10.350 ( 0.000 -0.000 4.115) 4.115 10.463 ( -0.000 0.000 -1.619) 1.619 10.884 ( -0.000 0.000 -0.720) 0.720 11.002 ( 0.000 -0.000 4.879) 4.879 11.258 ( -0.000 0.000 -2.566) 2.566 11.578 ( -0.000 0.000 -3.421) 3.421 12.174 ( -0.000 0.000 -3.818) 3.818 12.443 ( -0.000 0.000 -16.055) 16.055 13.319 ( -0.000 0.000 -1.842) 1.842======================= Grid point 276 (114/115) =======================q-point: (-0.44 0.44 -0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( -1.168 -0.000 -0.000) 1.168 1.388 ( -1.393 -0.000 -0.000) 1.393 1.572 ( -0.274 -0.000 -0.000) 0.274 1.732 ( 1.446 0.000 0.000) 1.446 2.035 ( 2.669 0.000 0.000) 2.669 2.047 ( 0.189 0.000 0.000) 0.189 2.567 ( -11.243 -0.000 -0.000) 11.243 3.806 ( 8.248 0.000 0.000) 8.248 3.833 ( 5.119 0.000 0.000) 5.119 4.446 ( 17.424 0.000 0.000) 17.424 5.024 ( -6.511 -0.000 -0.000) 6.511 5.048 ( -12.879 -0.000 -0.000) 12.879 5.292 ( -9.220 -0.000 -0.000) 9.220 6.669 ( 12.073 0.000 0.000) 12.073 6.995 ( -2.280 -0.000 -0.000) 2.280 6.999 ( 4.428 0.000 0.000) 4.428 7.531 ( -13.548 -0.000 -0.000) 13.548 7.550 ( -20.560 -0.000 -0.000) 20.560 7.908 ( -4.730 -0.000 -0.000) 4.730 7.920 ( 1.001 0.000 0.000) 1.001 8.361 ( 0.332 0.000 0.000) 0.332 8.362 ( -4.203 -0.000 -0.000) 4.203 9.008 ( -3.828 -0.000 -0.000) 3.828 9.410 ( -0.065 -0.000 -0.000) 0.065 9.948 ( 5.931 0.000 0.000) 5.931 10.015 ( 3.349 0.000 0.000) 3.349 10.110 ( 2.909 0.000 0.000) 2.909 10.288 ( 1.574 0.000 0.000) 1.574 10.540 ( -5.127 -0.000 -0.000) 5.127 10.891 ( 5.725 0.000 0.000) 5.725 10.902 ( -0.971 -0.000 -0.000) 0.971 11.285 ( 0.515 0.000 0.000) 0.515 11.620 ( -0.754 -0.000 -0.000) 0.754 12.200 ( 1.152 0.000 0.000) 1.152 12.528 ( 8.099 0.000 0.000) 8.099 13.195 ( 14.331 0.000 0.000) 14.331======================= Grid point 314 (115/115) =======================q-point: (-0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.46e-03 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( -0.000 -0.000 -0.000) 0.000 1.373 ( -0.000 -0.000 -0.000) 0.000 1.568 ( -0.000 -0.000 0.000) 0.000 1.749 ( -0.000 -0.000 0.000) 0.000 2.044 ( -0.000 -0.000 -0.000) 0.000 2.059 ( -0.000 -0.000 -0.000) 0.000 2.452 ( -0.000 -0.000 -0.000) 0.000 3.896 ( -0.000 -0.000 -0.000) 0.000 3.902 ( 0.000 0.000 0.000) 0.000 4.742 ( -0.000 -0.000 -0.000) 0.000 4.797 ( -0.000 -0.000 -0.000) 0.000 4.948 ( -0.000 -0.000 0.000) 0.000 5.189 ( 0.000 0.000 0.000) 0.000 6.847 ( -0.000 -0.000 -0.000) 0.000 6.925 ( -0.000 -0.000 -0.000) 0.000 7.129 ( -0.000 -0.000 -0.000) 0.000 7.262 ( -0.000 -0.000 0.000) 0.000 7.385 ( -0.000 -0.000 -0.000) 0.000 7.860 ( -0.000 -0.000 -0.000) 0.000 7.930 ( -0.000 -0.000 -0.000) 0.000 8.322 ( -0.000 -0.000 -0.000) 0.000 8.364 ( -0.000 -0.000 0.000) 0.000 8.970 ( -0.000 -0.000 -0.000) 0.000 9.408 ( -0.000 -0.000 -0.000) 0.000 10.006 ( -0.000 -0.000 0.000) 0.000 10.047 ( -0.000 -0.000 -0.000) 0.000 10.145 ( -0.000 -0.000 -0.000) 0.000 10.303 ( -0.000 -0.000 -0.000) 0.000 10.481 ( -0.000 -0.000 0.000) 0.000 10.892 ( -0.000 -0.000 -0.000) 0.000 10.948 ( -0.000 -0.000 0.000) 0.000 11.284 ( -0.000 -0.000 -0.000) 0.000 11.613 ( -0.000 -0.000 0.000) 0.000 12.213 ( -0.000 -0.000 0.000) 0.000 12.617 ( -0.000 -0.000 0.000) 0.000 13.337 ( -0.000 -0.000 -0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 2845.125 2018.729 1606.806 0.000 0.000 0.000 3/20736 20.0 1084.602 887.619 696.638 0.000 0.000 0.000 3/20736 30.0 503.184 433.202 330.519 0.000 0.000 0.000 3/20736 40.0 257.711 227.266 179.836 0.000 0.000 0.000 3/20736 50.0 141.934 125.729 106.766 0.000 0.000 0.000 3/20736 60.0 83.252 73.405 67.629 0.000 0.000 0.000 3/20736 70.0 52.417 45.899 45.624 0.000 0.000 0.000 3/20736 80.0 35.437 30.818 32.669 0.000 0.000 0.000 3/20736 90.0 25.526 22.054 24.644 0.000 0.000 0.000 3/20736 100.0 19.385 16.647 19.414 0.000 0.000 0.000 3/20736 110.0 15.367 13.121 15.842 0.000 0.000 0.000 3/20736 120.0 12.609 10.707 13.300 0.000 0.000 0.000 3/20736 130.0 10.635 8.985 11.425 0.000 0.000 0.000 3/20736 140.0 9.172 7.711 9.998 0.000 0.000 0.000 3/20736 150.0 8.053 6.741 8.884 0.000 0.000 0.000 3/20736 160.0 7.176 5.982 7.993 0.000 0.000 0.000 3/20736 170.0 6.473 5.375 7.266 0.000 0.000 0.000 3/20736 180.0 5.898 4.880 6.664 0.000 0.000 0.000 3/20736 190.0 5.420 4.470 6.157 0.000 0.000 0.000 3/20736 200.0 5.016 4.124 5.725 0.000 0.000 0.000 3/20736 210.0 4.671 3.830 5.351 0.000 0.000 0.000 3/20736 220.0 4.373 3.577 5.026 0.000 0.000 0.000 3/20736 230.0 4.113 3.356 4.740 0.000 0.000 0.000 3/20736 240.0 3.883 3.162 4.487 0.000 0.000 0.000 3/20736 250.0 3.680 2.990 4.260 0.000 0.000 0.000 3/20736 260.0 3.498 2.837 4.057 0.000 0.000 0.000 3/20736 270.0 3.334 2.700 3.873 0.000 0.000 0.000 3/20736 280.0 3.186 2.576 3.706 0.000 0.000 0.000 3/20736 290.0 3.051 2.463 3.554 0.000 0.000 0.000 3/20736 300.0 2.928 2.361 3.414 0.000 0.000 0.000 3/20736 310.0 2.815 2.267 3.286 0.000 0.000 0.000 3/20736 320.0 2.711 2.181 3.167 0.000 0.000 0.000 3/20736 330.0 2.615 2.101 3.057 0.000 0.000 0.000 3/20736 340.0 2.526 2.027 2.955 0.000 0.000 0.000 3/20736 350.0 2.443 1.959 2.859 0.000 0.000 0.000 3/20736 360.0 2.365 1.895 2.770 0.000 0.000 0.000 3/20736 370.0 2.293 1.836 2.687 0.000 0.000 0.000 3/20736 380.0 2.225 1.780 2.608 0.000 0.000 0.000 3/20736 390.0 2.161 1.728 2.535 0.000 0.000 0.000 3/20736 400.0 2.101 1.678 2.465 0.000 0.000 0.000 3/20736 410.0 2.044 1.632 2.399 0.000 0.000 0.000 3/20736 420.0 1.991 1.588 2.337 0.000 0.000 0.000 3/20736 430.0 1.940 1.547 2.278 0.000 0.000 0.000 3/20736 440.0 1.892 1.508 2.222 0.000 0.000 0.000 3/20736 450.0 1.846 1.471 2.169 0.000 0.000 0.000 3/20736 460.0 1.803 1.435 2.119 0.000 0.000 0.000 3/20736 470.0 1.761 1.402 2.071 0.000 0.000 0.000 3/20736 480.0 1.722 1.370 2.025 0.000 0.000 0.000 3/20736 490.0 1.684 1.339 1.981 0.000 0.000 0.000 3/20736 500.0 1.648 1.310 1.939 0.000 0.000 0.000 3/20736 510.0 1.614 1.282 1.899 0.000 0.000 0.000 3/20736 520.0 1.581 1.256 1.860 0.000 0.000 0.000 3/20736 530.0 1.549 1.230 1.823 0.000 0.000 0.000 3/20736 540.0 1.519 1.206 1.788 0.000 0.000 0.000 3/20736 550.0 1.490 1.182 1.754 0.000 0.000 0.000 3/20736 560.0 1.462 1.160 1.721 0.000 0.000 0.000 3/20736 570.0 1.435 1.138 1.689 0.000 0.000 0.000 3/20736 580.0 1.409 1.117 1.659 0.000 0.000 0.000 3/20736 590.0 1.384 1.097 1.630 0.000 0.000 0.000 3/20736 600.0 1.360 1.078 1.601 0.000 0.000 0.000 3/20736 610.0 1.337 1.059 1.574 0.000 0.000 0.000 3/20736 620.0 1.314 1.041 1.548 0.000 0.000 0.000 3/20736 630.0 1.292 1.024 1.522 0.000 0.000 0.000 3/20736 640.0 1.271 1.007 1.498 0.000 0.000 0.000 3/20736 650.0 1.251 0.991 1.474 0.000 0.000 0.000 3/20736 660.0 1.231 0.975 1.451 0.000 0.000 0.000 3/20736 670.0 1.212 0.960 1.429 0.000 0.000 0.000 3/20736 680.0 1.194 0.945 1.407 0.000 0.000 0.000 3/20736 690.0 1.176 0.931 1.386 0.000 0.000 0.000 3/20736 700.0 1.159 0.917 1.366 0.000 0.000 0.000 3/20736 710.0 1.142 0.903 1.346 0.000 0.000 0.000 3/20736 720.0 1.126 0.890 1.327 0.000 0.000 0.000 3/20736 730.0 1.110 0.878 1.308 0.000 0.000 0.000 3/20736 740.0 1.094 0.865 1.290 0.000 0.000 0.000 3/20736 750.0 1.079 0.853 1.272 0.000 0.000 0.000 3/20736 760.0 1.065 0.842 1.255 0.000 0.000 0.000 3/20736 770.0 1.051 0.830 1.239 0.000 0.000 0.000 3/20736 780.0 1.037 0.819 1.222 0.000 0.000 0.000 3/20736 790.0 1.023 0.809 1.207 0.000 0.000 0.000 3/20736 800.0 1.010 0.798 1.191 0.000 0.000 0.000 3/20736 810.0 0.998 0.788 1.176 0.000 0.000 0.000 3/20736 820.0 0.985 0.778 1.162 0.000 0.000 0.000 3/20736 830.0 0.973 0.768 1.147 0.000 0.000 0.000 3/20736 840.0 0.961 0.759 1.133 0.000 0.000 0.000 3/20736 850.0 0.950 0.750 1.120 0.000 0.000 0.000 3/20736 860.0 0.938 0.741 1.107 0.000 0.000 0.000 3/20736 870.0 0.927 0.732 1.094 0.000 0.000 0.000 3/20736 880.0 0.917 0.724 1.081 0.000 0.000 0.000 3/20736 890.0 0.906 0.715 1.069 0.000 0.000 0.000 3/20736 900.0 0.896 0.707 1.057 0.000 0.000 0.000 3/20736 910.0 0.886 0.699 1.045 0.000 0.000 0.000 3/20736 920.0 0.876 0.691 1.033 0.000 0.000 0.000 3/20736 930.0 0.867 0.684 1.022 0.000 0.000 0.000 3/20736 940.0 0.857 0.676 1.011 0.000 0.000 0.000 3/20736 950.0 0.848 0.669 1.000 0.000 0.000 0.000 3/20736 960.0 0.839 0.662 0.990 0.000 0.000 0.000 3/20736 970.0 0.830 0.655 0.979 0.000 0.000 0.000 3/20736 980.0 0.822 0.648 0.969 0.000 0.000 0.000 3/20736 990.0 0.813 0.641 0.959 0.000 0.000 0.000 3/20736 1000.0 0.805 0.635 0.950 0.000 0.000 0.000 3/20736Thermal conductivity related properties were written into "kappa-m14144.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 01:47:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | 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