# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/3effd84e-180b-47f6-91b1-c07a1023c17e/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 RbLaSe2 / R-3m (166) / materials id 7176](https://mdr.nims.go.jp/datasets/74328be2-6f00-455d-9d4f-764c33b16587) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 22:16:03]-------------------------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: [3 3 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 324------------------------------ primitive cell ------------------------------Lattice vectors: a 2.207745289469370 1.274642337177266 7.855688143333325 b -2.207745289469365 1.274642337177266 7.855688143333325 c 0.000000000000002 -2.549284674354536 7.855688143333325Atomic positions (fractional): *1 Se 0.76599479130735 0.76599479130735 0.76599479130735 78.960 2 Se 0.23400520869265 0.23400520869265 0.23400520869265 78.960 *3 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 *4 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.415490578938735 0.000000000000000 0.000000000000000 b -2.207745289469368 3.823927011531803 0.000000000000000 c 0.000000000000000 0.000000000000000 23.567064429999999Atomic positions (fractional): *1 Se 0.66666666666667 0.33333333333333 0.09932812464068 78.960 > 1 2 Se 0.00000000000000 0.00000000000000 0.23400520869265 78.960 > 2 3 Se 0.33333333333333 0.66666666666667 0.43266145797401 78.960 > 1 4 Se 0.66666666666667 0.33333333333333 0.56733854202599 78.960 > 2 5 Se 0.00000000000000 0.00000000000000 0.76599479130735 78.960 > 1 6 Se 0.33333333333333 0.66666666666667 0.90067187535932 78.960 > 2 *7 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 3 8 Rb 0.66666666666667 0.33333333333333 0.33333333333333 85.468 > 3 9 Rb 0.33333333333333 0.66666666666667 0.66666666666667 85.468 > 3 *10 La 0.33333333333333 0.66666666666667 0.16666666666667 138.905 > 4 11 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 4 12 La 0.66666666666667 0.33333333333333 0.83333333333333 138.905 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 13.246471736816206 0.000000000000000 0.000000000000000 b -6.623235868408104 11.471781034595409 0.000000000000000 c 0.000000000000000 0.000000000000000 23.567064429999999Atomic positions (fractional): *1 Se 0.22222222222222 0.11111111111111 0.09932812464068 78.960 > 1 2 Se 0.55555555555556 0.11111111111111 0.09932812464068 78.960 > 1 3 Se 0.88888888888889 0.11111111111111 0.09932812464068 78.960 > 1 4 Se 0.22222222222222 0.44444444444444 0.09932812464068 78.960 > 1 5 Se 0.55555555555556 0.44444444444444 0.09932812464068 78.960 > 1 6 Se 0.88888888888889 0.44444444444444 0.09932812464068 78.960 > 1 7 Se 0.22222222222222 0.77777777777778 0.09932812464068 78.960 > 1 8 Se 0.55555555555556 0.77777777777778 0.09932812464068 78.960 > 1 9 Se 0.88888888888889 0.77777777777778 0.09932812464068 78.960 > 1 10 Se 0.00000000000000 0.00000000000000 0.23400520869265 78.960 > 2 11 Se 0.33333333333333 0.00000000000000 0.23400520869265 78.960 > 2 12 Se 0.66666666666667 0.00000000000000 0.23400520869265 78.960 > 2 13 Se 0.00000000000000 0.33333333333333 0.23400520869265 78.960 > 2 14 Se 0.33333333333333 0.33333333333333 0.23400520869265 78.960 > 2 15 Se 0.66666666666667 0.33333333333333 0.23400520869265 78.960 > 2 16 Se 0.00000000000000 0.66666666666667 0.23400520869265 78.960 > 2 17 Se 0.33333333333333 0.66666666666667 0.23400520869265 78.960 > 2 18 Se 0.66666666666667 0.66666666666667 0.23400520869265 78.960 > 2 19 Se 0.11111111111111 0.22222222222222 0.43266145797401 78.960 > 1 20 Se 0.44444444444444 0.22222222222222 0.43266145797401 78.960 > 1 21 Se 0.77777777777778 0.22222222222222 0.43266145797401 78.960 > 1 22 Se 0.11111111111111 0.55555555555556 0.43266145797401 78.960 > 1 23 Se 0.44444444444444 0.55555555555556 0.43266145797401 78.960 > 1 24 Se 0.77777777777778 0.55555555555556 0.43266145797401 78.960 > 1 25 Se 0.11111111111111 0.88888888888889 0.43266145797401 78.960 > 1 26 Se 0.44444444444444 0.88888888888889 0.43266145797401 78.960 > 1 27 Se 0.77777777777778 0.88888888888889 0.43266145797401 78.960 > 1 28 Se 0.22222222222222 0.11111111111111 0.56733854202599 78.960 > 2 29 Se 0.55555555555556 0.11111111111111 0.56733854202599 78.960 > 2 30 Se 0.88888888888889 0.11111111111111 0.56733854202599 78.960 > 2 31 Se 0.22222222222222 0.44444444444444 0.56733854202599 78.960 > 2 32 Se 0.55555555555556 0.44444444444444 0.56733854202599 78.960 > 2 33 Se 0.88888888888889 0.44444444444444 0.56733854202599 78.960 > 2 34 Se 0.22222222222222 0.77777777777778 0.56733854202599 78.960 > 2 35 Se 0.55555555555556 0.77777777777778 0.56733854202599 78.960 > 2 36 Se 0.88888888888889 0.77777777777778 0.56733854202599 78.960 > 2 37 Se 0.00000000000000 0.00000000000000 0.76599479130735 78.960 > 1 38 Se 0.33333333333333 0.00000000000000 0.76599479130735 78.960 > 1 39 Se 0.66666666666667 0.00000000000000 0.76599479130735 78.960 > 1 40 Se 0.00000000000000 0.33333333333333 0.76599479130735 78.960 > 1 41 Se 0.33333333333333 0.33333333333333 0.76599479130735 78.960 > 1 42 Se 0.66666666666667 0.33333333333333 0.76599479130735 78.960 > 1 43 Se 0.00000000000000 0.66666666666667 0.76599479130735 78.960 > 1 44 Se 0.33333333333333 0.66666666666667 0.76599479130735 78.960 > 1 45 Se 0.66666666666667 0.66666666666667 0.76599479130735 78.960 > 1 46 Se 0.11111111111111 0.22222222222222 0.90067187535932 78.960 > 2 47 Se 0.44444444444444 0.22222222222222 0.90067187535932 78.960 > 2 48 Se 0.77777777777778 0.22222222222222 0.90067187535932 78.960 > 2 49 Se 0.11111111111111 0.55555555555556 0.90067187535932 78.960 > 2 50 Se 0.44444444444444 0.55555555555556 0.90067187535932 78.960 > 2 51 Se 0.77777777777778 0.55555555555556 0.90067187535932 78.960 > 2 52 Se 0.11111111111111 0.88888888888889 0.90067187535932 78.960 > 2 53 Se 0.44444444444444 0.88888888888889 0.90067187535932 78.960 > 2 54 Se 0.77777777777778 0.88888888888889 0.90067187535932 78.960 > 2 *55 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 3 56 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 3 57 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 3 58 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 3 59 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 3 60 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 3 61 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 3 62 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 3 63 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 3 64 Rb 0.22222222222222 0.11111111111111 0.33333333333333 85.468 > 3 65 Rb 0.55555555555556 0.11111111111111 0.33333333333333 85.468 > 3 66 Rb 0.88888888888889 0.11111111111111 0.33333333333333 85.468 > 3 67 Rb 0.22222222222222 0.44444444444444 0.33333333333333 85.468 > 3 68 Rb 0.55555555555556 0.44444444444444 0.33333333333333 85.468 > 3 69 Rb 0.88888888888889 0.44444444444444 0.33333333333333 85.468 > 3 70 Rb 0.22222222222222 0.77777777777778 0.33333333333333 85.468 > 3 71 Rb 0.55555555555556 0.77777777777778 0.33333333333333 85.468 > 3 72 Rb 0.88888888888889 0.77777777777778 0.33333333333333 85.468 > 3 73 Rb 0.11111111111111 0.22222222222222 0.66666666666667 85.468 > 3 74 Rb 0.44444444444444 0.22222222222222 0.66666666666667 85.468 > 3 75 Rb 0.77777777777778 0.22222222222222 0.66666666666667 85.468 > 3 76 Rb 0.11111111111111 0.55555555555556 0.66666666666667 85.468 > 3 77 Rb 0.44444444444444 0.55555555555556 0.66666666666667 85.468 > 3 78 Rb 0.77777777777778 0.55555555555556 0.66666666666667 85.468 > 3 79 Rb 0.11111111111111 0.88888888888889 0.66666666666667 85.468 > 3 80 Rb 0.44444444444444 0.88888888888889 0.66666666666667 85.468 > 3 81 Rb 0.77777777777778 0.88888888888889 0.66666666666667 85.468 > 3 *82 La 0.11111111111111 0.22222222222222 0.16666666666667 138.905 > 4 83 La 0.44444444444444 0.22222222222222 0.16666666666667 138.905 > 4 84 La 0.77777777777778 0.22222222222222 0.16666666666667 138.905 > 4 85 La 0.11111111111111 0.55555555555556 0.16666666666667 138.905 > 4 86 La 0.44444444444444 0.55555555555556 0.16666666666667 138.905 > 4 87 La 0.77777777777778 0.55555555555556 0.16666666666667 138.905 > 4 88 La 0.11111111111111 0.88888888888889 0.16666666666667 138.905 > 4 89 La 0.44444444444444 0.88888888888889 0.16666666666667 138.905 > 4 90 La 0.77777777777778 0.88888888888889 0.16666666666667 138.905 > 4 91 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 4 92 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 4 93 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 4 94 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 4 95 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 4 96 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 4 97 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 4 98 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 4 99 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 4 100 La 0.22222222222222 0.11111111111111 0.83333333333333 138.905 > 4 101 La 0.55555555555556 0.11111111111111 0.83333333333333 138.905 > 4 102 La 0.88888888888889 0.11111111111111 0.83333333333333 138.905 > 4 103 La 0.22222222222222 0.44444444444444 0.83333333333333 138.905 > 4 104 La 0.55555555555556 0.44444444444444 0.83333333333333 138.905 > 4 105 La 0.88888888888889 0.44444444444444 0.83333333333333 138.905 > 4 106 La 0.22222222222222 0.77777777777778 0.83333333333333 138.905 > 4 107 La 0.55555555555556 0.77777777777778 0.83333333333333 138.905 > 4 108 La 0.88888888888889 0.77777777777778 0.83333333333333 138.905 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.0136042 -0.0000000 0.0000000 0.0000000 6.0136042 0.0000000 0.0000000 0.0000000 4.4118239-------------------------- Born effective charges -------------------------- 1 Se -2.8119670 -0.0000000 0.0000000 -0.0000000 -2.8119670 0.0000000 0.0000000 0.0000000 -1.8363946 2 Se -2.8119670 -0.0000000 0.0000000 -0.0000000 -2.8119670 0.0000000 0.0000000 0.0000000 -1.8363946 3 Rb 1.0620492 -0.0000000 0.0000000 0.0000000 1.0620492 0.0000000 0.0000000 0.0000000 1.8089706 4 La 4.5618847 0.0000000 0.0000000 0.0000000 4.5618847 0.0000000 0.0000000 0.0000000 1.8638186----------------------------------------------------------------------------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: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 192Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.006Solver_block: 80 / 80 - Time: 0.185Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.214--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 192Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 22:16:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:16:08]-------------------------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): [3 3 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.207745289469370 1.274642337177266 7.855688143333325 b -2.207745289469365 1.274642337177266 7.855688143333325 c 0.000000000000002 -2.549284674354536 7.855688143333325Atomic positions (fractional): 1 Se 0.76599479130735 0.76599479130735 0.76599479130735 78.960 2 Se 0.23400520869265 0.23400520869265 0.23400520869265 78.960 3 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 4 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905-------------------------------- supercell ---------------------------------Lattice vectors: a 13.246471736816206 0.000000000000000 0.000000000000000 b -6.623235868408104 11.471781034595409 0.000000000000000 c 0.000000000000000 0.000000000000000 23.567064429999999Atomic positions (fractional): 1 Se 0.22222222222222 0.11111111111111 0.09932812464068 78.960 > 1 2 Se 0.55555555555556 0.11111111111111 0.09932812464068 78.960 > 1 3 Se 0.88888888888889 0.11111111111111 0.09932812464068 78.960 > 1 4 Se 0.22222222222222 0.44444444444444 0.09932812464068 78.960 > 1 5 Se 0.55555555555556 0.44444444444444 0.09932812464068 78.960 > 1 6 Se 0.88888888888889 0.44444444444444 0.09932812464068 78.960 > 1 7 Se 0.22222222222222 0.77777777777778 0.09932812464068 78.960 > 1 8 Se 0.55555555555556 0.77777777777778 0.09932812464068 78.960 > 1 9 Se 0.88888888888889 0.77777777777778 0.09932812464068 78.960 > 1 10 Se 0.00000000000000 0.00000000000000 0.23400520869265 78.960 > 10 11 Se 0.33333333333333 0.00000000000000 0.23400520869265 78.960 > 10 12 Se 0.66666666666667 0.00000000000000 0.23400520869265 78.960 > 10 13 Se 0.00000000000000 0.33333333333333 0.23400520869265 78.960 > 10 14 Se 0.33333333333333 0.33333333333333 0.23400520869265 78.960 > 10 15 Se 0.66666666666667 0.33333333333333 0.23400520869265 78.960 > 10 16 Se 0.00000000000000 0.66666666666667 0.23400520869265 78.960 > 10 17 Se 0.33333333333333 0.66666666666667 0.23400520869265 78.960 > 10 18 Se 0.66666666666667 0.66666666666667 0.23400520869265 78.960 > 10 19 Se 0.11111111111111 0.22222222222222 0.43266145797401 78.960 > 1 20 Se 0.44444444444444 0.22222222222222 0.43266145797401 78.960 > 1 21 Se 0.77777777777778 0.22222222222222 0.43266145797401 78.960 > 1 22 Se 0.11111111111111 0.55555555555556 0.43266145797401 78.960 > 1 23 Se 0.44444444444444 0.55555555555556 0.43266145797401 78.960 > 1 24 Se 0.77777777777778 0.55555555555556 0.43266145797401 78.960 > 1 25 Se 0.11111111111111 0.88888888888889 0.43266145797401 78.960 > 1 26 Se 0.44444444444444 0.88888888888889 0.43266145797401 78.960 > 1 27 Se 0.77777777777778 0.88888888888889 0.43266145797401 78.960 > 1 28 Se 0.22222222222222 0.11111111111111 0.56733854202599 78.960 > 10 29 Se 0.55555555555556 0.11111111111111 0.56733854202599 78.960 > 10 30 Se 0.88888888888889 0.11111111111111 0.56733854202599 78.960 > 10 31 Se 0.22222222222222 0.44444444444444 0.56733854202599 78.960 > 10 32 Se 0.55555555555556 0.44444444444444 0.56733854202599 78.960 > 10 33 Se 0.88888888888889 0.44444444444444 0.56733854202599 78.960 > 10 34 Se 0.22222222222222 0.77777777777778 0.56733854202599 78.960 > 10 35 Se 0.55555555555556 0.77777777777778 0.56733854202599 78.960 > 10 36 Se 0.88888888888889 0.77777777777778 0.56733854202599 78.960 > 10 37 Se 0.00000000000000 0.00000000000000 0.76599479130735 78.960 > 1 38 Se 0.33333333333333 0.00000000000000 0.76599479130735 78.960 > 1 39 Se 0.66666666666667 0.00000000000000 0.76599479130735 78.960 > 1 40 Se 0.00000000000000 0.33333333333333 0.76599479130735 78.960 > 1 41 Se 0.33333333333333 0.33333333333333 0.76599479130735 78.960 > 1 42 Se 0.66666666666667 0.33333333333333 0.76599479130735 78.960 > 1 43 Se 0.00000000000000 0.66666666666667 0.76599479130735 78.960 > 1 44 Se 0.33333333333333 0.66666666666667 0.76599479130735 78.960 > 1 45 Se 0.66666666666667 0.66666666666667 0.76599479130735 78.960 > 1 46 Se 0.11111111111111 0.22222222222222 0.90067187535932 78.960 > 10 47 Se 0.44444444444444 0.22222222222222 0.90067187535932 78.960 > 10 48 Se 0.77777777777778 0.22222222222222 0.90067187535932 78.960 > 10 49 Se 0.11111111111111 0.55555555555556 0.90067187535932 78.960 > 10 50 Se 0.44444444444444 0.55555555555556 0.90067187535932 78.960 > 10 51 Se 0.77777777777778 0.55555555555556 0.90067187535932 78.960 > 10 52 Se 0.11111111111111 0.88888888888889 0.90067187535932 78.960 > 10 53 Se 0.44444444444444 0.88888888888889 0.90067187535932 78.960 > 10 54 Se 0.77777777777778 0.88888888888889 0.90067187535932 78.960 > 10 55 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 55 56 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 55 57 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 55 58 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 55 59 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 55 60 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 55 61 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 55 62 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 55 63 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 55 64 Rb 0.22222222222222 0.11111111111111 0.33333333333333 85.468 > 55 65 Rb 0.55555555555556 0.11111111111111 0.33333333333333 85.468 > 55 66 Rb 0.88888888888889 0.11111111111111 0.33333333333333 85.468 > 55 67 Rb 0.22222222222222 0.44444444444444 0.33333333333333 85.468 > 55 68 Rb 0.55555555555556 0.44444444444444 0.33333333333333 85.468 > 55 69 Rb 0.88888888888889 0.44444444444444 0.33333333333333 85.468 > 55 70 Rb 0.22222222222222 0.77777777777778 0.33333333333333 85.468 > 55 71 Rb 0.55555555555556 0.77777777777778 0.33333333333333 85.468 > 55 72 Rb 0.88888888888889 0.77777777777778 0.33333333333333 85.468 > 55 73 Rb 0.11111111111111 0.22222222222222 0.66666666666667 85.468 > 55 74 Rb 0.44444444444444 0.22222222222222 0.66666666666667 85.468 > 55 75 Rb 0.77777777777778 0.22222222222222 0.66666666666667 85.468 > 55 76 Rb 0.11111111111111 0.55555555555556 0.66666666666667 85.468 > 55 77 Rb 0.44444444444444 0.55555555555556 0.66666666666667 85.468 > 55 78 Rb 0.77777777777778 0.55555555555556 0.66666666666667 85.468 > 55 79 Rb 0.11111111111111 0.88888888888889 0.66666666666667 85.468 > 55 80 Rb 0.44444444444444 0.88888888888889 0.66666666666667 85.468 > 55 81 Rb 0.77777777777778 0.88888888888889 0.66666666666667 85.468 > 55 82 La 0.11111111111111 0.22222222222222 0.16666666666667 138.905 > 82 83 La 0.44444444444444 0.22222222222222 0.16666666666667 138.905 > 82 84 La 0.77777777777778 0.22222222222222 0.16666666666667 138.905 > 82 85 La 0.11111111111111 0.55555555555556 0.16666666666667 138.905 > 82 86 La 0.44444444444444 0.55555555555556 0.16666666666667 138.905 > 82 87 La 0.77777777777778 0.55555555555556 0.16666666666667 138.905 > 82 88 La 0.11111111111111 0.88888888888889 0.16666666666667 138.905 > 82 89 La 0.44444444444444 0.88888888888889 0.16666666666667 138.905 > 82 90 La 0.77777777777778 0.88888888888889 0.16666666666667 138.905 > 82 91 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 82 92 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 82 93 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 82 94 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 82 95 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 82 96 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 82 97 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 82 98 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 82 99 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 82 100 La 0.22222222222222 0.11111111111111 0.83333333333333 138.905 > 82 101 La 0.55555555555556 0.11111111111111 0.83333333333333 138.905 > 82 102 La 0.88888888888889 0.11111111111111 0.83333333333333 138.905 > 82 103 La 0.22222222222222 0.44444444444444 0.83333333333333 138.905 > 82 104 La 0.55555555555556 0.44444444444444 0.83333333333333 138.905 > 82 105 La 0.88888888888889 0.44444444444444 0.83333333333333 138.905 > 82 106 La 0.22222222222222 0.77777777777778 0.83333333333333 138.905 > 82 107 La 0.55555555555556 0.77777777777778 0.83333333333333 138.905 > 82 108 La 0.88888888888889 0.77777777777778 0.83333333333333 138.905 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.0136042 -0.0000000 0.0000000 0.0000000 6.0136042 0.0000000 0.0000000 0.0000000 4.4118239-------------------------- Born effective charges -------------------------- 1 Se -2.8119670 -0.0000000 0.0000000 -0.0000000 -2.8119670 0.0000000 0.0000000 0.0000000 -1.8363946 2 Se -2.8119670 -0.0000000 0.0000000 -0.0000000 -2.8119670 0.0000000 0.0000000 0.0000000 -1.8363946 3 Rb 1.0620492 -0.0000000 0.0000000 0.0000000 1.0620492 0.0000000 0.0000000 0.0000000 1.8089706 4 La 4.5618847 0.0000000 0.0000000 0.0000000 4.5618847 0.0000000 0.0000000 0.0000000 1.8638186----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 82, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 2026-01-07 22:16:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 22:16:13]-------------------------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): [3 3 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.207745289469370 1.274642337177266 7.855688143333325 b -2.207745289469365 1.274642337177266 7.855688143333325 c 0.000000000000002 -2.549284674354536 7.855688143333325Atomic positions (fractional): 1 Se 0.76599479130735 0.76599479130735 0.76599479130735 78.960 2 Se 0.23400520869265 0.23400520869265 0.23400520869265 78.960 3 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 4 La 0.50000000000000 0.50000000000000 0.50000000000000 138.905-------------------------------- supercell ---------------------------------Lattice vectors: a 13.246471736816206 0.000000000000000 0.000000000000000 b -6.623235868408104 11.471781034595409 0.000000000000000 c 0.000000000000000 0.000000000000000 23.567064429999999Atomic positions (fractional): 1 Se 0.22222222222222 0.11111111111111 0.09932812464068 78.960 > 1 2 Se 0.55555555555556 0.11111111111111 0.09932812464068 78.960 > 1 3 Se 0.88888888888889 0.11111111111111 0.09932812464068 78.960 > 1 4 Se 0.22222222222222 0.44444444444444 0.09932812464068 78.960 > 1 5 Se 0.55555555555556 0.44444444444444 0.09932812464068 78.960 > 1 6 Se 0.88888888888889 0.44444444444444 0.09932812464068 78.960 > 1 7 Se 0.22222222222222 0.77777777777778 0.09932812464068 78.960 > 1 8 Se 0.55555555555556 0.77777777777778 0.09932812464068 78.960 > 1 9 Se 0.88888888888889 0.77777777777778 0.09932812464068 78.960 > 1 10 Se 0.00000000000000 0.00000000000000 0.23400520869265 78.960 > 10 11 Se 0.33333333333333 0.00000000000000 0.23400520869265 78.960 > 10 12 Se 0.66666666666667 0.00000000000000 0.23400520869265 78.960 > 10 13 Se 0.00000000000000 0.33333333333333 0.23400520869265 78.960 > 10 14 Se 0.33333333333333 0.33333333333333 0.23400520869265 78.960 > 10 15 Se 0.66666666666667 0.33333333333333 0.23400520869265 78.960 > 10 16 Se 0.00000000000000 0.66666666666667 0.23400520869265 78.960 > 10 17 Se 0.33333333333333 0.66666666666667 0.23400520869265 78.960 > 10 18 Se 0.66666666666667 0.66666666666667 0.23400520869265 78.960 > 10 19 Se 0.11111111111111 0.22222222222222 0.43266145797401 78.960 > 1 20 Se 0.44444444444444 0.22222222222222 0.43266145797401 78.960 > 1 21 Se 0.77777777777778 0.22222222222222 0.43266145797401 78.960 > 1 22 Se 0.11111111111111 0.55555555555556 0.43266145797401 78.960 > 1 23 Se 0.44444444444444 0.55555555555556 0.43266145797401 78.960 > 1 24 Se 0.77777777777778 0.55555555555556 0.43266145797401 78.960 > 1 25 Se 0.11111111111111 0.88888888888889 0.43266145797401 78.960 > 1 26 Se 0.44444444444444 0.88888888888889 0.43266145797401 78.960 > 1 27 Se 0.77777777777778 0.88888888888889 0.43266145797401 78.960 > 1 28 Se 0.22222222222222 0.11111111111111 0.56733854202599 78.960 > 10 29 Se 0.55555555555556 0.11111111111111 0.56733854202599 78.960 > 10 30 Se 0.88888888888889 0.11111111111111 0.56733854202599 78.960 > 10 31 Se 0.22222222222222 0.44444444444444 0.56733854202599 78.960 > 10 32 Se 0.55555555555556 0.44444444444444 0.56733854202599 78.960 > 10 33 Se 0.88888888888889 0.44444444444444 0.56733854202599 78.960 > 10 34 Se 0.22222222222222 0.77777777777778 0.56733854202599 78.960 > 10 35 Se 0.55555555555556 0.77777777777778 0.56733854202599 78.960 > 10 36 Se 0.88888888888889 0.77777777777778 0.56733854202599 78.960 > 10 37 Se 0.00000000000000 0.00000000000000 0.76599479130735 78.960 > 1 38 Se 0.33333333333333 0.00000000000000 0.76599479130735 78.960 > 1 39 Se 0.66666666666667 0.00000000000000 0.76599479130735 78.960 > 1 40 Se 0.00000000000000 0.33333333333333 0.76599479130735 78.960 > 1 41 Se 0.33333333333333 0.33333333333333 0.76599479130735 78.960 > 1 42 Se 0.66666666666667 0.33333333333333 0.76599479130735 78.960 > 1 43 Se 0.00000000000000 0.66666666666667 0.76599479130735 78.960 > 1 44 Se 0.33333333333333 0.66666666666667 0.76599479130735 78.960 > 1 45 Se 0.66666666666667 0.66666666666667 0.76599479130735 78.960 > 1 46 Se 0.11111111111111 0.22222222222222 0.90067187535932 78.960 > 10 47 Se 0.44444444444444 0.22222222222222 0.90067187535932 78.960 > 10 48 Se 0.77777777777778 0.22222222222222 0.90067187535932 78.960 > 10 49 Se 0.11111111111111 0.55555555555556 0.90067187535932 78.960 > 10 50 Se 0.44444444444444 0.55555555555556 0.90067187535932 78.960 > 10 51 Se 0.77777777777778 0.55555555555556 0.90067187535932 78.960 > 10 52 Se 0.11111111111111 0.88888888888889 0.90067187535932 78.960 > 10 53 Se 0.44444444444444 0.88888888888889 0.90067187535932 78.960 > 10 54 Se 0.77777777777778 0.88888888888889 0.90067187535932 78.960 > 10 55 Rb 0.00000000000000 0.00000000000000 0.00000000000000 85.468 > 55 56 Rb 0.33333333333333 0.00000000000000 0.00000000000000 85.468 > 55 57 Rb 0.66666666666667 0.00000000000000 0.00000000000000 85.468 > 55 58 Rb 0.00000000000000 0.33333333333333 0.00000000000000 85.468 > 55 59 Rb 0.33333333333333 0.33333333333333 0.00000000000000 85.468 > 55 60 Rb 0.66666666666667 0.33333333333333 0.00000000000000 85.468 > 55 61 Rb 0.00000000000000 0.66666666666667 0.00000000000000 85.468 > 55 62 Rb 0.33333333333333 0.66666666666667 0.00000000000000 85.468 > 55 63 Rb 0.66666666666667 0.66666666666667 0.00000000000000 85.468 > 55 64 Rb 0.22222222222222 0.11111111111111 0.33333333333333 85.468 > 55 65 Rb 0.55555555555556 0.11111111111111 0.33333333333333 85.468 > 55 66 Rb 0.88888888888889 0.11111111111111 0.33333333333333 85.468 > 55 67 Rb 0.22222222222222 0.44444444444444 0.33333333333333 85.468 > 55 68 Rb 0.55555555555556 0.44444444444444 0.33333333333333 85.468 > 55 69 Rb 0.88888888888889 0.44444444444444 0.33333333333333 85.468 > 55 70 Rb 0.22222222222222 0.77777777777778 0.33333333333333 85.468 > 55 71 Rb 0.55555555555556 0.77777777777778 0.33333333333333 85.468 > 55 72 Rb 0.88888888888889 0.77777777777778 0.33333333333333 85.468 > 55 73 Rb 0.11111111111111 0.22222222222222 0.66666666666667 85.468 > 55 74 Rb 0.44444444444444 0.22222222222222 0.66666666666667 85.468 > 55 75 Rb 0.77777777777778 0.22222222222222 0.66666666666667 85.468 > 55 76 Rb 0.11111111111111 0.55555555555556 0.66666666666667 85.468 > 55 77 Rb 0.44444444444444 0.55555555555556 0.66666666666667 85.468 > 55 78 Rb 0.77777777777778 0.55555555555556 0.66666666666667 85.468 > 55 79 Rb 0.11111111111111 0.88888888888889 0.66666666666667 85.468 > 55 80 Rb 0.44444444444444 0.88888888888889 0.66666666666667 85.468 > 55 81 Rb 0.77777777777778 0.88888888888889 0.66666666666667 85.468 > 55 82 La 0.11111111111111 0.22222222222222 0.16666666666667 138.905 > 82 83 La 0.44444444444444 0.22222222222222 0.16666666666667 138.905 > 82 84 La 0.77777777777778 0.22222222222222 0.16666666666667 138.905 > 82 85 La 0.11111111111111 0.55555555555556 0.16666666666667 138.905 > 82 86 La 0.44444444444444 0.55555555555556 0.16666666666667 138.905 > 82 87 La 0.77777777777778 0.55555555555556 0.16666666666667 138.905 > 82 88 La 0.11111111111111 0.88888888888889 0.16666666666667 138.905 > 82 89 La 0.44444444444444 0.88888888888889 0.16666666666667 138.905 > 82 90 La 0.77777777777778 0.88888888888889 0.16666666666667 138.905 > 82 91 La 0.00000000000000 0.00000000000000 0.50000000000000 138.905 > 82 92 La 0.33333333333333 0.00000000000000 0.50000000000000 138.905 > 82 93 La 0.66666666666667 0.00000000000000 0.50000000000000 138.905 > 82 94 La 0.00000000000000 0.33333333333333 0.50000000000000 138.905 > 82 95 La 0.33333333333333 0.33333333333333 0.50000000000000 138.905 > 82 96 La 0.66666666666667 0.33333333333333 0.50000000000000 138.905 > 82 97 La 0.00000000000000 0.66666666666667 0.50000000000000 138.905 > 82 98 La 0.33333333333333 0.66666666666667 0.50000000000000 138.905 > 82 99 La 0.66666666666667 0.66666666666667 0.50000000000000 138.905 > 82 100 La 0.22222222222222 0.11111111111111 0.83333333333333 138.905 > 82 101 La 0.55555555555556 0.11111111111111 0.83333333333333 138.905 > 82 102 La 0.88888888888889 0.11111111111111 0.83333333333333 138.905 > 82 103 La 0.22222222222222 0.44444444444444 0.83333333333333 138.905 > 82 104 La 0.55555555555556 0.44444444444444 0.83333333333333 138.905 > 82 105 La 0.88888888888889 0.44444444444444 0.83333333333333 138.905 > 82 106 La 0.22222222222222 0.77777777777778 0.83333333333333 138.905 > 82 107 La 0.55555555555556 0.77777777777778 0.83333333333333 138.905 > 82 108 La 0.88888888888889 0.77777777777778 0.83333333333333 138.905 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.0136042 -0.0000000 0.0000000 0.0000000 6.0136042 0.0000000 0.0000000 0.0000000 4.4118239-------------------------- Born effective charges -------------------------- 1 Se -2.8119670 -0.0000000 0.0000000 -0.0000000 -2.8119670 0.0000000 0.0000000 0.0000000 -1.8363946 2 Se -2.8119670 -0.0000000 0.0000000 -0.0000000 -2.8119670 0.0000000 0.0000000 0.0000000 -1.8363946 3 Rb 1.0620492 -0.0000000 0.0000000 0.0000000 1.0620492 0.0000000 0.0000000 0.0000000 1.8089706 4 La 4.5618847 0.0000000 0.0000000 0.0000000 4.5618847 0.0000000 0.0000000 0.0000000 1.8638186----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 13 13 13 ]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: 0.81, Number of G-points: 313, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/231) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating 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 1.997 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 0.000 0.000) 0.000 4.892 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/231) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.366 ( 16.492 9.522 -4.145) 19.489 0.390 ( 17.188 9.924 -4.035) 20.254 0.778 ( 31.291 18.066 11.193) 37.825 2.004 ( 0.352 0.203 1.235) 1.300 2.036 ( 2.971 1.715 -3.143) 4.652 2.975 ( -2.606 -1.505 0.523) 3.055 3.496 ( -1.109 -0.640 -0.690) 1.454 3.563 ( 3.746 2.163 1.809) 4.689 3.687 ( 0.629 0.363 0.647) 0.973 4.291 ( -2.225 -1.285 -0.717) 2.667 4.823 ( -4.619 -2.667 -2.305) 5.810 5.758 ( -1.899 -1.096 -8.004) 8.298======================= Grid point 2 (3/231) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.740 ( 16.857 9.732 -4.503) 19.978 0.767 ( 16.478 9.513 -5.642) 19.845 1.511 ( 28.518 16.465 9.840) 34.369 2.020 ( 0.476 0.275 2.534) 2.593 2.109 ( 4.345 2.509 -6.480) 8.196 2.904 ( -3.321 -1.917 0.992) 3.961 3.468 ( -0.881 -0.509 -1.148) 1.534 3.674 ( 4.575 2.642 3.045) 6.098 3.705 ( 0.582 0.336 0.927) 1.145 4.224 ( -3.042 -1.756 -1.049) 3.666 4.651 ( -10.212 -5.896 3.649) 12.343 5.657 ( -4.252 -2.455 -9.003) 10.255======================= Grid point 3 (4/231) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.112 ( 16.275 9.396 -5.183) 19.494 1.113 ( 15.118 8.728 -7.888) 19.156 2.040 ( 0.348 0.201 3.957) 3.977 2.108 ( 13.743 7.935 7.213) 17.432 2.224 ( 13.618 7.862 -8.234) 17.750 2.841 ( -2.771 -1.600 5.562) 6.417 3.456 ( 0.297 0.172 -1.438) 1.479 3.718 ( 0.266 0.154 0.930) 0.979 3.771 ( 2.431 1.404 3.089) 4.174 4.158 ( -1.992 -1.150 -1.002) 2.509 4.385 ( -13.249 -7.649 4.047) 15.824 5.508 ( -5.877 -3.393 -9.092) 11.345======================= Grid point 4 (5/231) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 13.382 7.726 -9.778) 18.286 1.447 ( 13.815 7.976 -6.082) 17.073 2.062 ( 0.190 0.110 5.403) 5.408 2.232 ( 3.945 2.278 -2.083) 5.009 2.584 ( 7.835 4.524 0.132) 9.048 2.853 ( 3.879 2.239 9.294) 10.317 3.474 ( 1.629 0.941 -1.515) 2.415 3.722 ( -0.195 -0.113 0.800) 0.831 3.789 ( -1.953 -1.127 2.335) 3.246 4.063 ( -10.954 -6.324 3.397) 13.096 4.180 ( 1.311 0.757 -2.163) 2.641 5.331 ( -6.952 -4.014 -7.477) 10.970======================= Grid point 5 (6/231) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.674 ( 11.616 6.707 -9.609) 16.500 1.697 ( 9.108 5.258 -6.192) 12.204 2.086 ( 0.289 0.167 5.880) 5.889 2.328 ( 4.552 2.628 -0.020) 5.256 2.580 ( -5.484 -3.166 7.265) 9.638 3.001 ( 3.453 1.994 0.891) 4.085 3.517 ( 2.297 1.326 -1.304) 2.955 3.695 ( -5.717 -3.301 2.983) 7.244 3.713 ( -0.760 -0.439 0.662) 1.099 3.867 ( -5.153 -2.975 -0.790) 6.002 4.302 ( 8.331 4.810 -0.129) 9.620 5.138 ( -7.846 -4.530 -5.031) 10.363======================= Grid point 6 (7/231) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.822 ( 3.012 1.739 -2.910) 4.535 1.875 ( 6.626 3.825 -5.249) 9.278 2.109 ( 0.299 0.172 2.824) 2.845 2.407 ( 0.221 0.128 0.476) 0.540 2.475 ( -2.698 -1.557 5.557) 6.370 3.004 ( -1.327 -0.766 -1.442) 2.105 3.560 ( 1.362 0.786 -0.623) 1.691 3.614 ( -1.646 -0.951 1.498) 2.421 3.695 ( -0.702 -0.405 0.365) 0.888 3.791 ( -1.506 -0.869 -0.941) 1.977 4.509 ( 7.350 4.244 0.892) 8.534 4.949 ( -6.278 -3.625 -2.332) 7.615======================= Grid point 14 (8/231) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.450 ( -0.000 18.518 12.218) 22.186 0.458 ( -0.000 20.462 6.836) 21.573 0.737 ( -0.000 34.445 4.873) 34.788 1.978 ( -0.000 -0.598 -3.885) 3.931 2.052 ( -0.000 4.489 0.077) 4.490 2.974 ( 0.000 -4.167 0.364) 4.183 3.505 ( 0.000 -0.992 1.114) 1.492 3.550 ( -0.000 3.699 -0.845) 3.794 3.681 ( -0.000 0.538 -0.593) 0.801 4.286 ( -0.000 -2.590 -2.009) 3.277 4.789 ( -0.000 -2.907 -8.363) 8.853 5.754 ( -0.000 0.367 -7.961) 7.969======================= Grid point 15 (9/231) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( 2.630 16.472 8.488) 18.716 0.798 ( 6.357 22.509 -1.863) 23.463 1.308 ( 20.815 25.645 8.852) 34.194 1.983 ( 2.779 -0.835 -4.376) 5.250 2.102 ( -0.078 5.606 -1.256) 5.745 2.913 ( -1.308 -4.238 -1.407) 4.653 3.498 ( -1.677 0.437 -0.155) 1.740 3.588 ( 2.874 0.053 1.175) 3.106 3.724 ( 2.418 2.618 0.340) 3.580 4.235 ( -1.488 -3.168 -2.274) 4.174 4.706 ( -2.737 -8.313 0.918) 8.800 5.679 ( -4.455 -1.574 -8.014) 9.303======================= Grid point 16 (10/231) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.892 ( 10.071 12.439 2.221) 16.158 1.123 ( 6.993 21.012 -5.038) 22.711 1.931 ( 20.235 17.187 7.519) 27.594 2.027 ( 4.078 0.464 -1.852) 4.503 2.153 ( 1.021 6.401 -4.470) 7.874 2.852 ( -0.490 -4.017 1.461) 4.302 3.472 ( -1.681 1.360 -0.952) 2.362 3.635 ( 3.600 -3.732 1.905) 5.524 3.801 ( 1.727 3.984 1.341) 4.544 4.168 ( -1.653 -2.439 -2.148) 3.646 4.526 ( -8.708 -8.964 4.681) 13.345 5.531 ( -5.737 -3.968 -9.140) 11.497======================= Grid point 17 (11/231) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.195 ( 11.813 9.067 -2.794) 15.151 1.427 ( 7.026 18.400 -6.481) 20.735 2.084 ( 1.864 2.198 1.477) 3.239 2.174 ( 3.015 2.055 -1.695) 4.024 2.462 ( 13.990 12.115 0.204) 18.508 2.842 ( 2.138 -1.716 6.784) 7.317 3.468 ( -0.111 1.649 -1.184) 2.033 3.646 ( 2.209 -5.600 1.923) 6.320 3.853 ( -0.431 2.813 0.765) 2.947 4.131 ( 0.183 -0.366 -1.577) 1.629 4.273 ( -12.488 -5.676 4.101) 14.317 5.351 ( -5.431 -6.419 -8.359) 11.856======================= Grid point 18 (12/231) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.461 ( 11.541 6.373 -5.893) 14.441 1.685 ( 5.585 14.778 -6.891) 17.235 2.131 ( -0.786 3.328 4.904) 5.978 2.263 ( 5.264 2.120 -0.978) 5.758 2.631 ( 0.082 -0.333 2.232) 2.258 2.962 ( 5.225 3.409 4.353) 7.608 3.493 ( 1.536 1.762 -1.233) 2.643 3.613 ( 0.711 -7.101 2.336) 7.509 3.844 ( -2.806 1.456 -0.633) 3.224 4.012 ( -12.544 0.228 2.557) 12.804 4.208 ( 6.138 2.784 -1.048) 6.821 5.163 ( -4.980 -8.195 -5.937) 11.278======================= Grid point 19 (13/231) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( 9.606 3.813 -5.912) 11.907 1.866 ( 3.266 10.361 -5.875) 12.350 2.154 ( -2.117 2.381 5.294) 6.179 2.373 ( 4.411 1.675 0.193) 4.722 2.577 ( -5.721 -0.375 4.638) 7.374 3.019 ( -0.870 0.075 -0.242) 0.906 3.541 ( 1.818 1.746 -1.284) 2.829 3.562 ( 0.753 -5.632 2.333) 6.143 3.801 ( -2.259 0.341 -0.946) 2.473 3.859 ( -8.714 5.152 0.741) 10.151 4.395 ( 9.976 3.828 0.579) 10.701 4.975 ( -4.824 -8.726 -3.325) 10.510======================= Grid point 20 (14/231) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.800 ( 2.512 -0.401 -1.838) 3.138 1.967 ( -0.546 5.304 -1.531) 5.547 2.132 ( -2.468 0.127 1.895) 3.114 2.421 ( -0.110 0.027 -0.308) 0.328 2.500 ( -4.804 4.112 -0.999) 6.402 3.006 ( 0.018 1.048 1.928) 2.194 3.536 ( 1.758 -4.120 -0.375) 4.495 3.574 ( -0.061 0.602 -0.069) 0.609 3.784 ( 0.205 0.320 0.346) 0.514 3.808 ( -4.954 8.208 0.047) 9.587 4.537 ( 0.641 -2.295 -0.249) 2.395 4.860 ( 3.616 -3.877 0.369) 5.314======================= Grid point 21 (15/231) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.736 ( -6.066 -6.517 4.811) 10.120 1.921 ( -8.595 2.330 5.010) 10.218 2.106 ( -2.106 2.170 -4.324) 5.276 2.366 ( -3.370 -3.286 -1.225) 4.864 2.520 ( 1.890 6.583 -6.639) 9.538 3.034 ( -0.869 0.406 2.704) 2.869 3.538 ( 3.101 -3.645 -2.336) 5.325 3.554 ( -1.153 -0.803 0.938) 1.690 3.810 ( 0.075 3.581 0.822) 3.675 3.853 ( 0.305 8.542 -0.291) 8.552 4.388 ( -7.840 -6.469 -0.735) 10.191 5.009 ( 11.052 0.130 3.544) 11.607======================= Grid point 22 (16/231) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -10.832 -8.855 6.858) 15.581 1.756 ( -15.145 1.934 7.350) 16.945 2.077 ( -2.038 2.994 -6.088) 7.084 2.268 ( -3.197 -3.427 0.042) 4.687 2.601 ( 2.589 2.736 -4.100) 5.568 2.925 ( -9.814 -4.013 -2.891) 10.990 3.505 ( -1.912 -0.715 1.013) 2.279 3.591 ( 5.896 -4.167 -1.882) 7.461 3.847 ( -0.798 3.817 0.061) 3.900 3.990 ( 5.171 9.929 -1.789) 11.337 4.218 ( -4.537 -3.611 0.902) 5.868 5.219 ( 10.838 0.271 5.262) 12.051======================= Grid point 23 (17/231) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.235 ( -14.177 -9.030 5.396) 17.654 1.493 ( -19.426 2.007 6.832) 20.690 2.052 ( -1.877 2.129 -4.689) 5.481 2.182 ( -4.007 -3.535 -0.184) 5.347 2.481 ( -18.809 -5.510 3.796) 19.963 2.766 ( 2.724 -0.522 -8.514) 8.955 3.480 ( -1.291 0.698 1.312) 1.969 3.627 ( 3.848 -4.851 -1.815) 6.452 3.844 ( -3.001 2.246 -1.037) 3.889 4.136 ( 1.579 1.236 -0.765) 2.146 4.248 ( 9.117 6.449 -0.777) 11.194 5.422 ( 9.574 0.773 5.892) 11.268======================= Grid point 24 (18/231) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( -16.409 -7.137 2.971) 18.139 1.174 ( -21.706 2.220 4.982) 22.381 1.862 ( -26.559 -7.135 -5.371) 28.020 2.027 ( -1.578 0.524 -2.233) 2.784 2.201 ( -6.807 -1.568 4.643) 8.387 2.833 ( 5.293 0.379 -2.333) 5.796 3.483 ( -0.374 1.747 1.171) 2.136 3.617 ( 1.278 -4.569 -1.732) 5.051 3.789 ( -4.501 1.256 -0.960) 4.771 4.181 ( 3.091 0.535 0.299) 3.151 4.493 ( 11.737 3.957 -1.921) 12.534 5.599 ( 7.489 0.989 4.392) 8.738======================= Grid point 25 (19/231) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( -16.953 0.000 0.000) 16.953 0.811 ( -22.770 0.000 0.000) 22.770 1.261 ( -34.192 0.000 0.000) 34.192 2.005 ( -0.717 0.000 0.000) 0.717 2.108 ( -4.810 0.000 0.000) 4.810 2.919 ( 4.413 -0.000 -0.000) 4.413 3.499 ( 0.412 -0.000 -0.000) 0.412 3.581 ( -1.579 0.000 0.000) 1.579 3.722 ( -3.361 0.000 0.000) 3.361 4.246 ( 3.567 -0.000 -0.000) 3.567 4.701 ( 9.960 -0.000 -0.000) 9.960 5.721 ( 4.810 -0.000 -0.000) 4.810======================= Grid point 28 (20/231) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.904 ( -0.000 18.947 11.157) 21.988 0.908 ( -0.000 19.955 5.828) 20.789 1.435 ( -0.000 31.548 4.157) 31.821 1.924 ( -0.000 -1.175 -6.880) 6.979 2.168 ( -0.000 6.774 -1.213) 6.882 2.863 ( 0.000 -5.827 -2.632) 6.393 3.492 ( 0.000 -0.899 1.132) 1.446 3.633 ( -0.000 4.621 -0.861) 4.701 3.691 ( -0.000 0.709 -0.390) 0.809 4.200 ( -0.000 -3.915 -3.507) 5.256 4.627 ( 0.000 -10.548 1.432) 10.645 5.688 ( -0.000 -2.584 -5.624) 6.189======================= Grid point 29 (21/231) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.033 ( -3.284 18.611 9.821) 21.298 1.226 ( 5.118 20.147 0.483) 20.793 1.863 ( 11.363 22.343 3.213) 25.271 1.930 ( 4.985 0.497 -4.576) 6.785 2.222 ( -0.791 7.712 -3.671) 8.577 2.799 ( 0.546 -5.862 -0.478) 5.907 3.502 ( 0.641 -0.167 0.560) 0.867 3.599 ( -2.871 0.649 0.011) 2.944 3.781 ( 4.507 2.596 0.251) 5.207 4.147 ( -0.218 -3.378 -3.313) 4.737 4.512 ( -1.329 -11.945 3.458) 12.506 5.580 ( -6.052 -3.900 -6.004) 9.375======================= Grid point 30 (22/231) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 1.018 15.614 5.198) 16.488 1.501 ( 4.661 18.773 -3.439) 19.646 2.003 ( 6.953 1.386 -5.311) 8.858 2.183 ( 1.882 4.249 3.220) 5.654 2.387 ( 9.538 15.807 -3.533) 18.796 2.783 ( 3.147 -3.157 4.434) 6.287 3.500 ( -1.479 1.700 -0.458) 2.299 3.574 ( 0.838 -3.379 1.599) 3.831 3.863 ( 1.915 1.696 0.130) 2.561 4.114 ( 0.377 -1.027 -2.534) 2.760 4.365 ( -4.233 -9.386 3.960) 11.032 5.379 ( -8.257 -6.095 -6.572) 12.186======================= Grid point 31 (23/231) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.406 ( 4.050 11.727 0.104) 12.407 1.738 ( 3.936 15.383 -4.546) 16.516 2.140 ( 6.453 3.467 -1.166) 7.418 2.235 ( 0.147 3.707 2.907) 4.713 2.590 ( 4.540 1.267 -2.965) 5.568 2.912 ( 6.708 4.982 4.669) 9.572 3.494 ( -0.365 1.019 -0.104) 1.088 3.554 ( 0.420 -4.016 1.964) 4.491 3.876 ( -1.059 -0.327 -0.918) 1.440 4.137 ( 2.720 2.213 -1.352) 3.758 4.216 ( -6.795 -2.483 2.936) 7.808 5.147 ( -6.796 -9.116 -5.689) 12.714======================= Grid point 32 (24/231) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.595 ( 5.797 9.061 -2.264) 10.993 1.907 ( 2.330 10.183 -4.422) 11.344 2.240 ( -1.292 3.293 4.581) 5.788 2.308 ( 4.502 1.867 1.594) 5.128 2.641 ( 1.016 2.632 -1.042) 3.008 3.027 ( 0.994 1.751 0.041) 2.014 3.510 ( 1.254 -2.889 2.808) 4.219 3.531 ( 0.225 0.522 -0.825) 1.002 3.827 ( -2.306 -1.331 -1.391) 3.004 4.086 ( -8.966 4.689 1.259) 10.196 4.270 ( 7.930 3.397 0.092) 8.627 4.933 ( -4.160 -11.362 -3.549) 12.609======================= Grid point 33 (25/231) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.755 ( 3.888 5.841 -2.681) 7.511 2.006 ( 1.332 6.188 -2.801) 6.922 2.207 ( -4.623 -1.188 4.878) 6.824 2.388 ( 2.613 -0.760 0.256) 2.733 2.668 ( -4.764 9.215 -2.015) 10.568 3.031 ( -0.563 1.273 1.355) 1.943 3.484 ( -0.026 -3.343 0.876) 3.456 3.568 ( 1.591 0.979 -0.686) 1.990 3.788 ( -0.569 -0.240 -0.279) 0.678 4.005 ( -7.541 8.064 0.231) 11.043 4.448 ( 7.661 0.668 0.579) 7.712 4.761 ( -0.691 -10.507 -1.256) 10.604======================= Grid point 34 (26/231) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.790 ( -3.343 -0.298 0.289) 3.369 2.051 ( -2.223 3.120 1.136) 3.996 2.141 ( -1.647 0.646 -0.841) 1.959 2.371 ( -1.610 -3.325 -1.286) 3.912 2.646 ( -7.238 10.024 -3.716) 12.910 3.064 ( 0.218 2.360 4.230) 4.848 3.456 ( 0.901 -3.122 -1.727) 3.680 3.578 ( -0.761 -0.338 0.230) 0.863 3.803 ( 1.582 0.871 1.147) 2.140 3.998 ( -3.898 10.301 -0.472) 11.024 4.432 ( -4.803 -6.434 -0.840) 8.073 4.795 ( 11.715 -3.948 1.920) 12.510======================= Grid point 35 (27/231) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.653 ( -9.247 -4.117 3.296) 10.645 2.002 ( -7.803 2.236 4.614) 9.337 2.132 ( -1.579 3.432 -5.349) 6.549 2.282 ( -3.239 -4.014 -0.908) 5.237 2.618 ( -3.091 5.667 -3.502) 7.344 3.049 ( -6.290 -0.377 2.142) 6.655 3.452 ( 3.212 -2.796 -2.266) 4.823 3.551 ( -1.623 -0.308 0.828) 1.848 3.854 ( 2.150 1.128 1.124) 2.675 4.061 ( -0.757 10.052 -1.178) 10.149 4.267 ( -5.728 -4.741 -0.194) 7.439 5.001 ( 13.913 -2.604 2.929) 14.455======================= Grid point 36 (28/231) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.429 ( -13.002 -3.401 2.666) 13.702 1.833 ( -14.964 1.440 3.506) 15.436 2.116 ( -3.209 3.983 -4.221) 6.631 2.193 ( -1.871 -4.013 0.915) 4.522 2.640 ( 1.553 2.053 0.128) 2.578 2.826 ( -16.251 -3.087 -2.560) 16.739 3.491 ( 3.162 -0.882 -0.185) 3.288 3.532 ( 0.046 -0.879 -0.248) 0.914 3.887 ( -0.149 0.709 0.119) 0.734 4.141 ( -0.490 2.803 -1.152) 3.070 4.190 ( 2.442 1.556 0.420) 2.926 5.232 ( 13.288 -0.919 2.483) 13.549======================= Grid point 37 (29/231) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.158 ( -16.130 0.000 0.000) 16.130 1.549 ( -18.944 0.000 0.000) 18.944 2.068 ( -3.159 0.000 0.000) 3.159 2.124 ( -6.316 0.000 0.000) 6.316 2.439 ( -21.413 0.000 0.000) 21.413 2.730 ( 5.603 -0.000 -0.000) 5.603 3.508 ( -0.946 0.000 0.000) 0.946 3.552 ( 3.020 -0.000 -0.000) 3.020 3.861 ( -3.014 0.000 0.000) 3.014 4.143 ( 1.242 -0.000 -0.000) 1.242 4.324 ( 9.316 -0.000 -0.000) 9.316 5.447 ( 10.957 -0.000 -0.000) 10.957======================= Grid point 42 (30/231) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( -0.000 17.981 3.476) 18.314 1.352 ( -0.000 18.615 9.524) 20.910 1.846 ( -0.000 -1.569 -8.182) 8.332 2.019 ( -0.000 21.218 4.403) 21.670 2.290 ( -0.000 8.969 -8.890) 12.629 2.736 ( 0.000 -5.107 2.760) 5.805 3.488 ( 0.000 0.013 0.257) 0.257 3.704 ( -0.000 0.630 0.231) 0.671 3.707 ( -0.000 2.766 -0.422) 2.797 4.096 ( -0.000 -3.837 -3.530) 5.213 4.406 ( 0.000 -12.215 3.533) 12.715 5.576 ( -0.000 -5.188 -4.640) 6.960======================= Grid point 43 (31/231) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( -4.667 15.490 4.952) 16.919 1.606 ( 3.349 16.839 1.889) 17.272 1.871 ( 6.758 0.609 -6.388) 9.319 2.200 ( 2.103 4.810 1.729) 5.527 2.396 ( 3.955 11.438 -9.517) 15.397 2.743 ( 1.725 2.150 7.720) 8.198 3.503 ( 1.263 0.235 -0.164) 1.295 3.608 ( -5.415 -0.179 0.804) 5.477 3.823 ( 4.622 1.341 -0.123) 4.814 4.066 ( 2.047 -2.886 -2.473) 4.317 4.300 ( -0.380 -9.816 2.734) 10.196 5.441 ( -6.714 -6.455 -4.562) 10.370======================= Grid point 44 (32/231) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( -1.766 11.078 0.740) 11.242 1.819 ( 2.533 13.595 0.120) 13.829 2.030 ( 9.307 4.090 -2.498) 10.468 2.270 ( 2.056 3.970 0.739) 4.531 2.492 ( 4.276 -1.740 -4.382) 6.365 2.898 ( 4.303 9.941 4.496) 11.728 3.524 ( 0.128 -1.987 1.272) 2.362 3.528 ( -2.353 0.447 0.528) 2.452 3.874 ( 0.646 -0.207 -0.901) 1.128 4.102 ( 4.017 0.285 -1.170) 4.194 4.225 ( -0.121 -5.019 1.869) 5.357 5.201 ( -10.226 -8.046 -4.333) 13.715======================= Grid point 45 (33/231) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.631 ( 2.160 9.911 0.034) 10.144 1.954 ( 1.376 7.750 -1.751) 8.064 2.217 ( 6.425 4.181 0.838) 7.711 2.332 ( -1.218 0.995 5.683) 5.897 2.574 ( 8.663 2.987 -5.229) 10.550 3.035 ( 1.054 5.114 -0.743) 5.274 3.482 ( -0.324 -2.681 3.405) 4.346 3.537 ( -0.069 1.003 -0.827) 1.302 3.845 ( -1.858 -1.463 -1.364) 2.730 4.190 ( 4.010 -0.006 0.696) 4.070 4.213 ( 0.266 3.880 0.402) 3.910 4.920 ( -9.248 -10.223 -3.251) 14.164======================= Grid point 46 (34/231) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.776 ( 2.599 9.165 -0.037) 9.527 2.030 ( 1.257 4.462 -1.710) 4.941 2.277 ( -3.928 -3.123 4.310) 6.615 2.333 ( 3.244 0.111 1.219) 3.467 2.778 ( 4.999 11.334 -2.944) 12.732 3.051 ( -0.877 1.580 -1.660) 2.454 3.469 ( -0.188 -2.195 2.289) 3.176 3.544 ( 0.748 0.238 -0.880) 1.179 3.797 ( -1.361 -0.726 -0.795) 1.735 4.192 ( -4.214 5.052 0.382) 6.590 4.334 ( 6.299 2.487 0.576) 6.797 4.677 ( -4.397 -11.786 -1.585) 12.679======================= Grid point 47 (35/231) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.863 ( -2.257 5.297 -0.310) 5.766 2.082 ( 1.102 2.632 -0.553) 2.907 2.181 ( -3.279 -2.874 1.895) 4.754 2.353 ( 0.011 -1.975 -0.316) 2.000 2.870 ( -6.258 10.426 -3.573) 12.674 3.087 ( 2.261 2.552 2.773) 4.395 3.435 ( -1.784 -1.376 -0.507) 2.309 3.561 ( 1.805 -1.526 -0.144) 2.368 3.789 ( 0.811 0.214 0.386) 0.923 4.172 ( -5.075 8.101 -0.224) 9.563 4.421 ( 0.104 -3.252 -0.138) 3.257 4.567 ( 6.979 -7.699 0.482) 10.403======================= Grid point 48 (36/231) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.787 ( -8.153 -0.260 0.607) 8.179 2.105 ( -1.292 1.137 1.802) 2.492 2.151 ( 0.106 1.180 -2.115) 2.424 2.302 ( -2.904 -2.267 -0.594) 3.732 2.790 ( -9.557 4.864 -1.949) 10.900 3.137 ( -1.615 1.816 2.848) 3.744 3.393 ( -0.046 -1.609 -1.722) 2.357 3.566 ( -0.020 -0.738 0.305) 0.799 3.824 ( 2.285 0.445 0.661) 2.420 4.178 ( -3.075 6.381 -0.475) 7.099 4.318 ( -4.906 -3.614 -0.308) 6.101 4.725 ( 14.337 -3.170 1.095) 14.724======================= Grid point 49 (37/231) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( -10.384 0.000 0.000) 10.384 2.046 ( -7.563 0.000 0.000) 7.563 2.163 ( 0.555 -0.000 -0.000) 0.555 2.220 ( -4.544 0.000 0.000) 4.544 2.670 ( -5.074 0.000 0.000) 5.074 3.051 ( -9.813 0.000 0.000) 9.813 3.413 ( 3.461 -0.000 -0.000) 3.461 3.551 ( -1.249 0.000 0.000) 1.249 3.870 ( 2.176 -0.000 -0.000) 2.176 4.177 ( -0.627 0.000 0.000) 0.627 4.210 ( -4.776 0.000 0.000) 4.776 4.976 ( 15.356 -0.000 -0.000) 15.356======================= Grid point 56 (38/231) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( -0.000 11.492 -3.055) 11.891 1.746 ( -0.000 7.273 -5.931) 9.385 1.780 ( 0.000 7.604 5.853) 9.596 2.209 ( -0.000 1.639 -2.958) 3.382 2.416 ( -0.000 3.449 -3.238) 4.731 2.828 ( -0.000 11.490 7.545) 13.746 3.495 ( -0.000 0.866 -0.818) 1.191 3.717 ( 0.000 0.353 0.712) 0.794 3.726 ( 0.000 -1.208 0.562) 1.332 3.992 ( 0.000 -5.614 -0.810) 5.672 4.241 ( 0.000 -3.535 0.629) 3.590 5.418 ( 0.000 -7.781 -3.912) 8.709======================= Grid point 57 (39/231) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( -2.640 3.759 -6.278) 7.779 1.869 ( 9.960 1.153 -6.575) 11.990 1.948 ( 0.836 14.359 6.120) 15.631 2.251 ( 3.089 3.996 -1.801) 5.363 2.424 ( 0.389 -2.713 2.103) 3.454 2.986 ( 0.927 12.459 3.730) 13.038 3.509 ( 0.649 0.607 -0.802) 1.197 3.595 ( -5.512 -2.142 1.886) 6.207 3.834 ( 4.679 -0.008 -0.294) 4.689 3.966 ( 4.733 -6.404 0.304) 7.969 4.230 ( -0.985 2.972 -0.301) 3.145 5.261 ( -6.701 -8.775 -3.583) 11.608======================= Grid point 58 (40/231) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.658 ( 3.209 4.545 -3.186) 6.411 1.981 ( 3.941 1.557 -2.991) 5.187 2.161 ( 6.062 9.077 3.701) 11.525 2.363 ( 0.514 0.871 4.141) 4.263 2.419 ( 6.983 0.849 -3.333) 7.784 3.099 ( -0.762 7.705 -0.405) 7.753 3.490 ( -2.226 -2.661 3.252) 4.756 3.541 ( 0.153 0.646 -1.145) 1.324 3.852 ( -0.720 -0.970 -1.186) 1.693 4.047 ( 9.286 -4.207 0.736) 10.222 4.266 ( -0.786 6.948 0.201) 6.995 5.002 ( -10.770 -9.167 -2.868) 14.431======================= Grid point 59 (41/231) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.791 ( 5.699 5.918 -0.427) 8.227 2.045 ( 1.800 2.894 -1.011) 3.555 2.288 ( -0.078 -2.414 4.085) 4.745 2.320 ( -0.754 0.679 1.268) 1.624 2.675 ( 14.463 6.702 -2.393) 16.119 3.114 ( -3.246 4.210 -2.633) 5.932 3.452 ( -0.140 -2.410 2.706) 3.627 3.547 ( -0.247 0.481 -0.896) 1.047 3.815 ( -1.671 -0.636 -0.893) 1.999 4.174 ( 7.744 -1.239 0.418) 7.854 4.329 ( -0.236 6.104 0.648) 6.143 4.709 ( -10.916 -8.760 -1.695) 14.099======================= Grid point 60 (42/231) =======================q-point: ( 0.62 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( 2.831 5.057 0.065) 5.795 2.094 ( 0.112 3.375 0.220) 3.384 2.193 ( -3.103 -5.816 1.010) 6.669 2.342 ( 0.001 0.117 0.379) 0.396 2.964 ( 9.984 5.938 -0.310) 11.621 3.073 ( -3.442 1.565 -1.736) 4.160 3.457 ( 1.461 0.149 0.767) 1.657 3.522 ( -1.947 -1.697 -0.271) 2.597 3.787 ( -0.628 -0.094 -0.180) 0.660 4.288 ( 3.298 3.972 0.108) 5.163 4.374 ( 1.205 1.412 0.485) 1.919 4.465 ( -6.189 -7.808 -0.592) 9.981======================= Grid point 61 (43/231) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.926 ( -6.504 0.000 0.000) 6.504 2.110 ( 0.664 -0.000 -0.000) 0.664 2.146 ( 0.462 -0.000 -0.000) 0.462 2.329 ( -1.392 0.000 0.000) 1.392 2.971 ( -7.696 0.000 0.000) 7.696 3.134 ( 4.199 -0.000 -0.000) 4.199 3.427 ( -4.607 0.000 0.000) 4.607 3.529 ( 3.527 -0.000 -0.000) 3.527 3.794 ( 1.332 -0.000 -0.000) 1.332 4.286 ( -5.563 0.000 0.000) 5.563 4.359 ( -2.147 0.000 0.000) 2.147 4.481 ( 10.954 -0.000 -0.000) 10.954======================= Grid point 70 (44/231) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( -0.000 -1.366 -11.439) 11.521 1.687 ( -0.000 -0.945 -6.083) 6.156 2.097 ( -0.000 11.478 5.794) 12.858 2.274 ( -0.000 6.327 0.636) 6.359 2.407 ( 0.000 -3.186 4.508) 5.520 3.109 ( -0.000 10.461 2.331) 10.717 3.508 ( -0.000 1.027 -1.364) 1.707 3.656 ( 0.000 -6.324 2.446) 6.781 3.726 ( 0.000 -0.021 0.795) 0.795 3.886 ( 0.000 -3.349 -0.712) 3.424 4.294 ( -0.000 7.714 -0.260) 7.718 5.215 ( 0.000 -9.866 -3.258) 10.390======================= Grid point 71 (45/231) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.612 ( 1.991 -0.022 -5.343) 5.702 1.790 ( 10.721 -2.742 -6.683) 12.927 2.229 ( 1.755 9.317 4.739) 10.599 2.354 ( 2.123 4.378 -0.532) 4.894 2.381 ( -1.138 -2.537 4.277) 5.101 3.192 ( -1.114 6.509 0.179) 6.606 3.513 ( -0.804 -0.309 0.576) 1.036 3.547 ( -2.682 -2.958 0.724) 4.058 3.824 ( 6.626 -0.878 0.308) 6.691 3.864 ( 2.183 -2.867 -0.461) 3.633 4.373 ( -1.302 9.496 0.457) 9.596 5.050 ( -6.091 -9.645 -2.644) 11.710======================= Grid point 72 (46/231) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.702 ( 7.471 1.604 -1.163) 7.729 1.942 ( 10.067 -1.251 -2.727) 10.505 2.327 ( -3.104 -0.859 3.643) 4.862 2.346 ( -0.100 3.594 1.319) 3.830 2.481 ( 10.569 2.367 -1.292) 10.908 3.203 ( -2.826 3.191 -1.104) 4.403 3.456 ( -2.161 -2.044 1.972) 3.569 3.543 ( 0.842 0.275 -0.877) 1.247 3.831 ( -0.937 -0.367 -0.539) 1.141 3.989 ( 10.441 -1.651 0.287) 10.575 4.428 ( -2.450 6.815 0.706) 7.277 4.814 ( -9.937 -6.864 -1.485) 12.168======================= Grid point 73 (47/231) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.852 ( 7.803 -0.000 -0.000) 7.803 2.072 ( 5.373 -0.000 -0.000) 5.373 2.246 ( -5.528 0.000 0.000) 5.528 2.353 ( -0.755 0.000 0.000) 0.755 2.738 ( 15.965 -0.000 -0.000) 15.965 3.157 ( -3.946 0.000 0.000) 3.946 3.430 ( 0.208 -0.000 -0.000) 0.208 3.548 ( -0.568 0.000 0.000) 0.568 3.807 ( -1.463 0.000 0.000) 1.463 4.159 ( 9.629 -0.000 -0.000) 9.629 4.421 ( -2.386 0.000 0.000) 2.386 4.587 ( -10.930 0.000 0.000) 10.930======================= Grid point 85 (48/231) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( -0.000 -2.398 -5.485) 5.986 1.646 ( -0.000 -0.359 -2.187) 2.216 2.285 ( -0.000 4.238 2.107) 4.733 2.363 ( 0.000 -0.591 0.592) 0.836 2.407 ( 0.000 2.405 2.301) 3.329 3.254 ( -0.000 3.416 0.062) 3.416 3.516 ( -0.000 0.443 -0.717) 0.843 3.553 ( 0.000 -3.853 1.527) 4.145 3.728 ( 0.000 -0.104 0.366) 0.381 3.846 ( -0.000 -0.658 -0.530) 0.845 4.481 ( -0.000 8.001 0.688) 8.030 5.005 ( 0.000 -7.628 -1.848) 7.848======================= Grid point 86 (49/231) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( 5.179 -0.000 -0.000) 5.179 1.735 ( 9.913 -0.000 -0.000) 9.913 2.351 ( 4.850 -0.000 -0.000) 4.850 2.353 ( -0.794 0.000 0.000) 0.794 2.409 ( -1.778 0.000 0.000) 1.778 3.257 ( -1.593 0.000 0.000) 1.593 3.497 ( -3.202 0.000 0.000) 3.202 3.526 ( 0.852 -0.000 -0.000) 0.852 3.812 ( 8.245 -0.000 -0.000) 8.245 3.839 ( -0.345 0.000 0.000) 0.345 4.511 ( -1.849 0.000 0.000) 1.849 4.909 ( -5.602 0.000 0.000) 5.602======================= Grid point 187 (50/231) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.202 ( 0.000 -0.000 20.468) 20.468 0.202 ( 0.000 -0.000 20.468) 20.468 0.325 ( 0.000 -0.000 32.996) 32.996 1.984 ( -0.000 0.000 -2.766) 2.766 1.984 ( 0.000 -0.000 -2.766) 2.766 3.516 ( -0.000 0.000 0.589) 0.589 3.516 ( 0.000 0.000 0.589) 0.589 3.522 ( -0.000 0.000 -9.825) 9.825 3.677 ( -0.000 0.000 -0.053) 0.053 3.677 ( 0.000 -0.000 -0.053) 0.053 4.351 ( 0.000 -0.000 5.867) 5.867 5.604 ( -0.000 0.000 -0.338) 0.338======================= Grid point 188 (51/231) =======================q-point: ( 0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.380 ( 12.494 7.213 6.797) 15.948 0.421 ( 11.646 6.724 10.351) 16.970 0.922 ( 28.279 16.327 17.230) 36.921 1.992 ( 2.112 1.219 -5.727) 6.224 2.002 ( 1.286 0.742 -1.546) 2.143 2.979 ( -4.945 -2.855 -0.188) 5.713 3.492 ( -1.449 -0.837 -0.134) 1.679 3.584 ( 4.316 2.492 2.344) 5.508 3.694 ( 0.841 0.486 0.589) 1.136 4.267 ( -1.045 -0.603 -4.988) 5.131 4.754 ( 6.861 3.961 -9.733) 12.550 5.640 ( -0.441 -0.255 -12.794) 12.805======================= Grid point 189 (52/231) =======================q-point: ( 0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( 15.236 8.796 0.802) 17.611 0.742 ( 13.700 7.910 1.087) 15.857 1.617 ( 26.924 15.544 10.825) 32.920 2.032 ( 1.466 0.847 -0.136) 1.699 2.038 ( 3.539 2.043 -7.390) 8.445 2.904 ( -1.808 -1.044 -1.237) 2.427 3.459 ( -1.131 -0.653 -0.712) 1.488 3.706 ( 4.744 2.739 3.260) 6.375 3.714 ( 0.641 0.370 0.888) 1.156 4.204 ( -2.741 -1.582 -2.868) 4.271 4.696 ( -8.632 -4.984 5.291) 11.285 5.542 ( -3.503 -2.023 -13.926) 14.502======================= Grid point 190 (53/231) =======================q-point: ( 0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 13.196 7.619 -4.646) 15.930 1.076 ( 15.169 8.758 -1.998) 17.629 2.068 ( 1.393 0.804 1.568) 2.246 2.103 ( 5.069 2.926 -8.939) 10.685 2.220 ( 20.881 12.056 8.050) 25.420 2.884 ( -0.074 -0.043 3.156) 3.158 3.443 ( 0.138 0.080 -1.137) 1.148 3.727 ( 0.236 0.136 0.900) 0.940 3.799 ( 2.066 1.193 2.560) 3.499 4.140 ( -1.583 -0.914 -2.551) 3.138 4.440 ( -14.283 -8.246 6.942) 17.894 5.404 ( -4.592 -2.651 -11.945) 13.069======================= Grid point 191 (54/231) =======================q-point: ( 0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( 12.451 7.188 -8.228) 16.565 1.397 ( 12.980 7.494 -4.043) 15.523 2.106 ( 1.131 0.653 3.516) 3.751 2.201 ( 5.462 3.153 -3.909) 7.420 2.596 ( 8.307 4.796 1.930) 9.784 2.934 ( 3.229 1.864 7.208) 8.116 3.459 ( 1.590 0.918 -1.391) 2.304 3.730 ( -0.243 -0.141 0.810) 0.858 3.807 ( -1.974 -1.140 1.159) 2.557 4.099 ( -10.891 -6.288 3.576) 13.075 4.162 ( 0.066 0.038 -1.188) 1.190 5.254 ( -5.541 -3.199 -8.036) 10.272======================= Grid point 192 (55/231) =======================q-point: ( 0.46 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.580 ( 11.949 6.899 -9.300) 16.639 1.640 ( 9.075 5.240 -5.338) 11.761 2.139 ( 0.436 0.252 5.027) 5.053 2.323 ( 5.319 3.071 -0.901) 6.208 2.638 ( -3.674 -2.121 4.350) 6.076 3.019 ( 0.852 0.492 2.678) 2.853 3.503 ( 2.418 1.396 -1.424) 3.134 3.721 ( -0.804 -0.464 0.779) 1.212 3.722 ( -5.336 -3.081 2.305) 6.579 3.863 ( -6.523 -3.766 -0.070) 7.532 4.300 ( 9.142 5.278 -0.281) 10.560 5.091 ( -6.741 -3.892 -4.473) 8.978======================= Grid point 193 (56/231) =======================q-point: ( 0.54 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 4.776 2.758 -4.739) 7.272 1.809 ( 9.510 5.491 -7.823) 13.483 2.147 ( -1.387 -0.801 4.651) 4.919 2.408 ( 1.059 0.611 -0.145) 1.231 2.518 ( -6.129 -3.538 2.982) 7.679 3.007 ( -0.843 -0.487 2.203) 2.408 3.551 ( 1.789 1.033 -1.110) 2.345 3.626 ( -2.797 -1.615 0.907) 3.355 3.701 ( -0.919 -0.531 0.740) 1.294 3.785 ( -0.875 -0.505 -0.200) 1.030 4.516 ( 7.103 4.101 0.444) 8.214 4.930 ( -4.825 -2.786 -1.502) 5.771======================= Grid point 194 (57/231) =======================q-point: (-0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.833 ( 0.155 0.089 -0.873) 0.891 1.906 ( -1.681 -0.971 0.808) 2.103 2.099 ( -3.394 -1.960 0.935) 4.029 2.396 ( 1.353 0.781 -2.099) 2.617 2.421 ( -2.869 -1.656 -4.466) 5.561 3.033 ( 1.228 0.709 4.331) 4.557 3.563 ( -0.766 -0.442 -0.091) 0.889 3.598 ( 0.693 0.400 -1.816) 1.985 3.695 ( 0.336 0.194 0.184) 0.430 3.803 ( 1.931 1.115 1.424) 2.646 4.499 ( -7.429 -4.289 -1.101) 8.649 4.973 ( 7.559 4.364 2.566) 9.098======================= Grid point 195 (58/231) =======================q-point: (-0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.758 ( -7.960 -4.595 6.012) 10.983 1.763 ( -10.373 -5.989 8.364) 14.609 2.027 ( -1.310 -0.756 -5.772) 5.967 2.322 ( -3.702 -2.138 -1.476) 4.523 2.501 ( 6.855 3.958 -8.373) 11.523 3.003 ( -6.330 -3.655 1.105) 7.393 3.527 ( -2.012 -1.162 0.836) 2.469 3.667 ( 5.635 3.253 -2.725) 7.054 3.708 ( 0.614 0.354 -0.335) 0.784 3.877 ( 4.252 2.455 1.012) 5.013 4.303 ( -7.518 -4.341 -0.037) 8.681 5.185 ( 8.775 5.066 4.416) 11.053======================= Grid point 196 (59/231) =======================q-point: (-0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( -13.653 -7.882 9.481) 18.396 1.515 ( -14.195 -8.195 7.634) 18.081 2.001 ( 0.428 0.247 -6.965) 6.983 2.240 ( -3.621 -2.091 -0.249) 4.188 2.593 ( -2.352 -1.358 1.381) 3.046 2.758 ( -8.467 -4.888 -9.275) 13.476 3.488 ( -1.527 -0.882 1.267) 2.171 3.715 ( 0.091 0.053 -0.586) 0.595 3.764 ( 1.944 1.123 -2.668) 3.487 4.035 ( 9.140 5.277 -2.322) 10.806 4.201 ( -0.562 -0.324 2.050) 2.150 5.395 ( 7.787 4.496 5.401) 10.489======================= Grid point 197 (60/231) =======================q-point: (-0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -16.714 -9.650 7.680) 20.771 1.196 ( -15.863 -9.158 8.657) 20.260 1.991 ( 0.479 0.277 -6.017) 6.042 2.039 ( -18.040 -10.416 -5.794) 21.622 2.302 ( -10.964 -6.330 6.630) 14.291 2.781 ( 5.432 3.136 -6.175) 8.803 3.470 ( -0.332 -0.192 1.391) 1.443 3.710 ( -0.333 -0.192 -0.743) 0.837 3.741 ( -2.566 -1.482 -2.830) 4.098 4.156 ( 2.887 1.667 -1.588) 3.693 4.364 ( 11.724 6.769 -0.264) 13.540 5.577 ( 6.283 3.627 4.779) 8.687======================= Grid point 198 (61/231) =======================q-point: (-0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.806 ( -17.111 -9.879 8.698) 21.588 0.838 ( -17.149 -9.901 7.985) 21.351 1.438 ( -28.922 -16.698 -4.477) 33.695 1.983 ( 0.376 0.217 -4.953) 4.972 2.157 ( -5.412 -3.124 3.214) 7.027 2.888 ( 4.591 2.651 -2.282) 5.772 3.480 ( 0.747 0.431 1.320) 1.577 3.648 ( -4.302 -2.484 -2.198) 5.432 3.697 ( -0.565 -0.326 -0.768) 1.007 4.223 ( 3.267 1.886 -1.239) 3.971 4.626 ( 10.245 5.915 -1.299) 11.902 5.710 ( 4.026 2.324 1.483) 4.879======================= Grid point 201 (62/231) =======================q-point: ( 0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.514 ( -0.000 20.158 6.199) 21.089 0.588 ( 0.000 16.150 15.292) 22.241 0.868 ( 0.000 25.726 19.412) 32.228 1.929 ( -0.000 -1.428 -6.140) 6.304 2.038 ( -0.000 5.311 -3.010) 6.105 2.974 ( 0.000 -7.933 -0.920) 7.987 3.517 ( 0.000 -0.899 1.273) 1.558 3.547 ( -0.000 3.242 0.241) 3.251 3.676 ( -0.000 0.469 -0.411) 0.624 4.240 ( -0.000 0.023 -7.901) 7.901 4.698 ( -0.000 8.825 -7.783) 11.767 5.652 ( -0.000 3.071 -10.622) 11.057======================= Grid point 202 (63/231) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.721 ( -1.252 15.453 13.799) 20.755 0.790 ( 3.436 22.203 0.859) 22.484 1.415 ( 20.438 21.880 12.141) 32.309 1.927 ( 3.826 -1.304 -6.426) 7.592 2.079 ( -0.566 5.929 -3.514) 6.915 2.891 ( -0.661 -4.080 -3.086) 5.159 3.498 ( -2.586 0.767 0.101) 2.699 3.602 ( 4.093 -0.941 1.483) 4.454 3.730 ( 3.166 2.585 0.824) 4.170 4.201 ( -0.720 -2.726 -4.502) 5.312 4.721 ( -0.153 -5.992 2.289) 6.416 5.578 ( -5.745 0.917 -11.952) 13.292======================= Grid point 203 (64/231) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( 5.105 12.984 7.000) 15.609 1.084 ( 5.666 20.387 -2.679) 21.329 1.939 ( 11.338 5.900 -6.929) 14.539 2.056 ( 15.001 10.640 8.894) 20.429 2.115 ( -0.441 5.601 -3.674) 6.713 2.859 ( 1.553 -2.647 -0.102) 3.070 3.465 ( -2.015 1.410 -0.533) 2.516 3.652 ( 3.707 -3.855 1.501) 5.554 3.815 ( 2.023 3.370 1.501) 4.207 4.142 ( -1.292 -2.342 -3.151) 4.133 4.582 ( -7.843 -9.754 6.835) 14.260 5.425 ( -6.215 -1.545 -12.270) 13.841======================= Grid point 204 (65/231) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.181 ( 7.870 9.928 -0.163) 12.670 1.373 ( 6.303 18.051 -4.159) 19.567 2.075 ( 6.421 2.138 -3.159) 7.469 2.156 ( 1.009 4.414 -1.860) 4.894 2.480 ( 12.776 8.799 2.973) 15.795 2.898 ( 4.267 -0.505 4.749) 6.404 3.458 ( -0.367 1.795 -0.851) 2.020 3.663 ( 2.195 -5.233 1.565) 5.886 3.858 ( -0.675 1.927 0.233) 2.055 4.110 ( 0.900 0.002 -2.493) 2.651 4.323 ( -13.603 -6.933 5.895) 16.366 5.263 ( -4.609 -4.667 -9.272) 11.358======================= Grid point 205 (66/231) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( 9.296 7.712 -4.300) 12.821 1.625 ( 5.015 14.819 -5.198) 16.485 2.171 ( 0.749 3.698 3.170) 4.928 2.250 ( 5.741 3.476 -1.649) 6.911 2.647 ( 2.240 -0.552 0.954) 2.497 3.005 ( 3.423 1.161 4.185) 5.530 3.482 ( 1.312 1.963 -1.105) 2.607 3.635 ( 0.792 -6.556 2.108) 6.933 3.836 ( -2.759 0.706 -0.956) 3.004 4.038 ( -13.590 -0.469 2.614) 13.847 4.198 ( 6.657 3.354 -0.921) 7.510 5.108 ( -3.923 -7.128 -5.213) 9.663======================= Grid point 206 (67/231) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( 9.054 5.310 -5.633) 11.913 1.809 ( 3.218 11.513 -5.741) 13.261 2.205 ( -2.207 2.527 5.038) 6.052 2.371 ( 4.348 2.037 -0.533) 4.831 2.606 ( -4.863 -2.172 1.304) 5.483 3.029 ( -0.909 -0.429 2.324) 2.532 3.528 ( 1.832 1.682 -1.362) 2.836 3.583 ( 0.141 -5.664 1.926) 5.984 3.793 ( -1.613 -0.004 -0.518) 1.695 3.866 ( -9.326 5.270 0.673) 10.734 4.399 ( 10.325 4.088 0.295) 11.108 4.947 ( -3.966 -8.033 -2.280) 9.244======================= Grid point 207 (68/231) =======================q-point: (-0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 4.621 1.502 -4.380) 6.542 1.939 ( 1.816 7.913 -4.084) 9.088 2.165 ( -4.807 -1.202 4.400) 6.627 2.415 ( -0.148 -0.374 -0.880) 0.968 2.483 ( -7.164 1.895 -2.274) 7.752 3.040 ( 0.770 1.354 4.872) 5.115 3.529 ( 0.864 -4.268 -0.926) 4.452 3.572 ( 0.299 0.531 -0.333) 0.694 3.790 ( 0.566 0.714 0.921) 1.295 3.809 ( -4.973 7.771 0.140) 9.227 4.533 ( -0.260 -2.739 -0.619) 2.820 4.867 ( 5.422 -2.904 0.961) 6.225======================= Grid point 208 (69/231) =======================q-point: (-0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.769 ( -2.618 -4.935 1.542) 5.795 1.960 ( -5.825 3.360 2.786) 7.279 2.076 ( -4.685 0.037 -1.341) 4.873 2.348 ( -3.287 -2.955 -2.383) 5.021 2.456 ( 0.165 7.057 -5.959) 9.237 3.068 ( -2.417 -0.307 4.199) 4.855 3.516 ( 3.354 -3.967 -1.995) 5.564 3.561 ( -1.201 -0.435 0.460) 1.358 3.815 ( -1.475 6.004 0.237) 6.187 3.854 ( 1.417 5.715 0.498) 5.909 4.381 ( -7.428 -6.193 -0.726) 9.698 5.042 ( 11.940 0.303 2.961) 12.306======================= Grid point 209 (70/231) =======================q-point: (-0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( -9.695 -10.040 6.851) 15.548 1.823 ( -14.205 0.972 6.129) 15.501 2.015 ( -2.512 3.482 -6.210) 7.549 2.265 ( -2.420 -2.754 -0.568) 3.710 2.550 ( 4.805 5.343 -6.213) 9.499 2.910 ( -13.497 -5.316 -0.150) 14.507 3.512 ( -1.076 -0.917 0.493) 1.498 3.578 ( 5.356 -3.902 -0.844) 6.680 3.846 ( -1.718 4.547 -0.393) 4.876 3.977 ( 4.545 8.652 -1.018) 9.826 4.226 ( -3.628 -3.277 0.632) 4.930 5.263 ( 11.653 0.049 3.528) 12.175======================= Grid point 210 (71/231) =======================q-point: (-0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( -13.881 -11.369 7.330) 19.382 1.554 ( -18.759 0.012 5.152) 19.454 1.998 ( -1.628 3.550 -6.128) 7.267 2.176 ( -6.200 -3.364 -0.472) 7.070 2.522 ( -19.861 -6.903 3.101) 21.254 2.685 ( 6.140 3.171 -6.827) 9.714 3.492 ( -1.149 0.653 1.122) 1.733 3.612 ( 3.680 -4.871 -1.176) 6.217 3.834 ( -3.506 2.769 -0.968) 4.572 4.119 ( 2.608 3.052 -2.483) 4.721 4.254 ( 7.658 4.565 1.642) 9.065 5.463 ( 10.107 -0.268 2.502) 10.416======================= Grid point 211 (72/231) =======================q-point: (-0.08 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( -15.792 -10.587 7.295) 20.364 1.213 ( -20.971 -1.560 2.614) 21.191 1.837 ( -27.264 -4.130 0.350) 27.578 1.988 ( -1.282 2.858 -5.460) 6.295 2.233 ( -6.988 -4.150 1.384) 8.244 2.811 ( 5.849 2.473 -1.908) 6.631 3.494 ( -0.325 1.237 1.027) 1.640 3.604 ( 1.078 -3.792 -0.964) 4.058 3.782 ( -4.556 2.000 -0.434) 4.994 4.173 ( 3.183 1.024 -1.867) 3.830 4.489 ( 11.271 4.462 1.060) 12.168 5.615 ( 7.500 -1.186 -1.044) 7.664======================= Grid point 215 (73/231) =======================q-point: ( 0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.954 ( -0.000 19.808 4.045) 20.217 1.018 ( -0.000 17.577 11.780) 21.159 1.513 ( -0.000 27.619 11.012) 29.733 1.851 ( -0.000 -1.578 -7.973) 8.127 2.134 ( -0.000 6.122 -5.467) 8.208 2.837 ( 0.000 -4.760 -2.742) 5.493 3.501 ( 0.000 -1.127 0.609) 1.281 3.632 ( -0.000 4.344 0.650) 4.392 3.689 ( -0.000 0.845 0.152) 0.858 4.158 ( -0.000 -3.343 -4.758) 5.815 4.653 ( 0.000 -9.034 3.694) 9.760 5.608 ( -0.000 -0.291 -10.147) 10.152======================= Grid point 216 (74/231) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.128 ( -2.927 16.960 8.265) 19.092 1.237 ( 1.219 20.366 2.920) 20.610 1.826 ( 4.818 4.546 -8.117) 10.477 1.965 ( 12.605 16.665 8.382) 22.514 2.164 ( -0.361 5.410 -7.576) 9.316 2.800 ( 1.175 -3.263 0.499) 3.504 3.505 ( 0.239 -0.233 0.056) 0.338 3.603 ( -2.246 0.505 0.728) 2.414 3.787 ( 4.755 2.228 0.954) 5.337 4.112 ( 0.175 -3.072 -3.677) 4.795 4.554 ( -0.868 -12.309 5.179) 13.382 5.502 ( -6.752 -1.608 -9.676) 11.908======================= Grid point 217 (75/231) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.266 ( -1.258 14.136 4.384) 14.853 1.479 ( 2.844 19.409 -0.205) 19.618 1.948 ( 8.594 2.993 -5.887) 10.838 2.186 ( 0.717 4.194 -3.542) 5.536 2.374 ( 11.410 11.697 1.459) 16.406 2.828 ( 3.860 -0.427 4.565) 5.994 3.496 ( -1.592 1.727 -0.409) 2.384 3.589 ( 1.163 -3.165 1.474) 3.680 3.864 ( 1.662 1.053 0.096) 1.970 4.087 ( 0.696 -0.651 -2.745) 2.905 4.411 ( -3.962 -10.735 5.314) 12.616 5.304 ( -8.574 -3.948 -8.555) 12.739======================= Grid point 218 (76/231) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.410 ( 2.183 11.674 0.491) 11.886 1.706 ( 2.513 16.018 -1.773) 16.310 2.127 ( 8.149 4.459 -1.427) 9.398 2.248 ( 1.302 5.763 -0.543) 5.933 2.568 ( 5.545 -0.209 -1.397) 5.722 2.954 ( 5.426 2.899 3.873) 7.270 3.492 ( -0.557 1.802 -0.291) 1.908 3.575 ( 0.701 -4.249 2.031) 4.761 3.866 ( -1.323 -0.689 -1.097) 1.852 4.122 ( 3.402 2.812 -1.656) 4.714 4.248 ( -7.549 -3.670 3.523) 9.103 5.090 ( -6.189 -7.648 -5.728) 11.385======================= Grid point 219 (77/231) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( 4.234 10.059 -1.208) 10.980 1.869 ( 1.623 11.169 -3.125) 11.710 2.274 ( 2.292 3.401 2.399) 4.751 2.325 ( 1.611 3.849 1.900) 4.584 2.623 ( 2.149 0.683 -2.555) 3.408 3.032 ( 1.074 0.204 0.855) 1.388 3.516 ( 1.223 1.892 -0.810) 2.394 3.542 ( -0.342 -4.201 2.376) 4.838 3.815 ( -2.079 -1.259 -1.025) 2.638 4.097 ( -9.432 4.195 0.836) 10.357 4.271 ( 8.279 3.796 0.048) 9.108 4.902 ( -3.406 -10.561 -2.585) 11.394======================= Grid point 220 (78/231) =======================q-point: ( 0.62 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.729 ( 3.032 7.216 -2.476) 8.209 1.978 ( 1.423 7.646 -2.885) 8.295 2.256 ( -5.014 -2.004 5.121) 7.442 2.387 ( 1.883 -0.801 -0.378) 2.081 2.636 ( -4.641 8.071 -4.267) 10.241 3.055 ( 1.169 1.322 3.356) 3.792 3.489 ( -1.080 -3.679 0.213) 3.840 3.561 ( 1.723 0.996 -0.658) 2.096 3.788 ( 0.075 0.001 0.321) 0.330 4.007 ( -7.701 7.853 -0.006) 10.999 4.451 ( 7.292 0.583 0.216) 7.319 4.753 ( 0.295 -9.884 -0.380) 9.895======================= Grid point 221 (79/231) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( -1.762 1.479 -1.521) 2.758 2.051 ( -0.035 4.681 -1.005) 4.787 2.150 ( -4.759 -1.827 2.698) 5.768 2.358 ( -1.965 -3.140 -1.322) 3.933 2.605 ( -7.497 10.226 -4.510) 13.458 3.110 ( 0.279 1.938 4.996) 5.366 3.440 ( 0.250 -3.534 -1.528) 3.858 3.578 ( -0.341 -0.034 -0.248) 0.424 3.815 ( 1.875 0.812 1.172) 2.356 3.993 ( -4.156 10.120 -0.442) 10.949 4.425 ( -4.909 -6.302 -0.651) 8.015 4.812 ( 12.463 -3.903 1.575) 13.154======================= Grid point 222 (80/231) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.682 ( -7.581 -4.689 2.386) 9.228 2.033 ( -6.558 1.386 0.591) 6.729 2.096 ( -3.134 3.539 -0.921) 4.816 2.278 ( -2.700 -3.181 0.173) 4.176 2.574 ( -3.492 7.544 -5.192) 9.802 3.071 ( -7.915 -1.426 2.233) 8.347 3.437 ( 3.615 -2.440 -0.697) 4.417 3.557 ( -1.456 -0.376 0.331) 1.540 3.862 ( 1.888 0.829 0.586) 2.144 4.051 ( -1.076 10.079 -0.865) 10.174 4.265 ( -5.350 -4.521 -0.153) 7.006 5.024 ( 14.423 -3.185 1.632) 14.860======================= Grid point 223 (81/231) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.461 ( -12.277 -6.059 3.726) 14.189 1.850 ( -14.295 -0.746 -0.344) 14.318 2.078 ( -3.830 5.274 -3.169) 7.247 2.212 ( -2.030 -2.945 2.798) 4.541 2.615 ( 2.762 3.820 -5.064) 6.919 2.823 ( -17.528 -2.466 1.914) 17.804 3.493 ( 4.059 -0.923 0.635) 4.211 3.532 ( -0.880 -0.739 0.043) 1.150 3.886 ( -0.407 0.725 -0.291) 0.881 4.128 ( -0.395 3.988 -1.442) 4.259 4.197 ( 2.391 0.828 1.036) 2.734 5.245 ( 13.447 -2.387 0.079) 13.657======================= Grid point 224 (82/231) =======================q-point: (-0.08 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.174 ( -15.599 -3.847 3.106) 16.363 1.534 ( -18.843 -3.111 -2.813) 19.304 2.048 ( -3.376 3.830 -3.603) 6.249 2.145 ( -6.113 -0.226 3.732) 7.166 2.423 ( -20.190 -1.616 -3.060) 20.485 2.745 ( 4.075 3.391 2.934) 6.059 3.505 ( -0.809 -1.508 -0.482) 1.778 3.559 ( 2.806 1.667 1.246) 3.494 3.862 ( -2.867 0.476 0.077) 2.907 4.135 ( 1.094 0.520 -1.621) 2.023 4.335 ( 9.559 0.373 2.207) 9.817 5.429 ( 10.550 -2.191 -3.564) 11.349======================= Grid point 229 (83/231) =======================q-point: ( 0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( -0.000 16.743 0.787) 16.762 1.438 ( -0.000 17.347 7.259) 18.805 1.771 ( -0.000 -1.149 -6.503) 6.604 2.084 ( -0.000 20.961 7.952) 22.419 2.179 ( -0.000 4.622 -12.667) 13.484 2.775 ( 0.000 -0.876 4.584) 4.667 3.487 ( -0.000 -0.277 -0.481) 0.555 3.709 ( 0.000 0.718 0.724) 1.020 3.710 ( -0.000 2.490 1.032) 2.696 4.064 ( -0.000 -3.131 -2.997) 4.334 4.444 ( 0.000 -13.159 4.204) 13.815 5.512 ( -0.000 -3.290 -8.241) 8.873======================= Grid point 230 (84/231) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( -3.275 11.778 -2.342) 12.447 1.643 ( 1.774 17.184 5.342) 18.082 1.814 ( 6.764 2.177 -4.902) 8.633 2.177 ( 1.682 2.465 -7.469) 8.043 2.351 ( 5.221 12.391 1.570) 13.537 2.817 ( 1.265 3.913 7.223) 8.312 3.498 ( 1.332 0.042 -0.862) 1.587 3.620 ( -5.048 0.105 1.541) 5.279 3.823 ( 4.297 0.909 0.260) 4.400 4.045 ( 1.963 -1.725 -1.858) 3.206 4.329 ( 0.006 -11.555 3.119) 11.968 5.383 ( -6.861 -4.757 -7.185) 11.015======================= Grid point 231 (85/231) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( -0.119 9.135 -2.564) 9.489 1.840 ( -0.228 13.561 4.114) 14.173 2.003 ( 11.463 5.534 -2.977) 13.073 2.248 ( 4.301 5.788 -4.861) 8.697 2.479 ( 2.790 -0.985 1.436) 3.289 2.940 ( 2.764 7.172 4.109) 8.716 3.518 ( 0.627 0.708 -1.067) 1.426 3.552 ( -2.410 -1.886 2.696) 4.079 3.864 ( 0.374 -0.544 -1.026) 1.219 4.091 ( 3.662 1.780 -0.932) 4.177 4.246 ( 0.512 -6.948 2.432) 7.379 5.151 ( -10.090 -6.597 -5.589) 13.288======================= Grid point 232 (86/231) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( 2.923 9.709 -0.478) 10.150 1.946 ( 0.198 7.633 0.041) 7.635 2.227 ( 6.385 5.122 1.152) 8.266 2.377 ( 0.430 3.703 3.217) 4.924 2.526 ( 8.269 1.452 -4.050) 9.321 3.028 ( 0.249 3.162 -0.671) 3.242 3.512 ( -0.519 -1.697 2.434) 3.012 3.530 ( 0.051 0.076 -0.378) 0.389 3.832 ( -1.792 -1.424 -1.296) 2.630 4.195 ( 5.220 2.415 0.358) 5.763 4.219 ( -1.003 1.336 0.906) 1.901 4.888 ( -8.653 -9.259 -3.235) 13.079======================= Grid point 233 (87/231) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.777 ( 2.139 9.490 0.133) 9.729 2.017 ( 0.895 5.199 -0.803) 5.336 2.314 ( -2.772 -2.735 3.071) 4.959 2.345 ( 1.380 -1.683 1.265) 2.517 2.743 ( 4.643 12.718 -3.865) 14.080 3.041 ( 1.069 0.797 -0.511) 1.428 3.487 ( -1.197 -2.546 1.428) 3.155 3.537 ( 0.922 0.362 -0.617) 1.167 3.791 ( -0.884 -0.531 -0.401) 1.106 4.195 ( -4.605 4.935 0.147) 6.752 4.339 ( 6.431 2.596 0.411) 6.947 4.664 ( -3.782 -11.343 -0.973) 11.996======================= Grid point 234 (88/231) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.860 ( -2.513 6.019 -0.374) 6.533 2.077 ( 1.016 3.433 -0.434) 3.607 2.202 ( -3.539 -4.682 2.186) 6.263 2.350 ( -0.478 -1.789 -0.316) 1.879 2.832 ( -6.412 11.507 -3.945) 13.751 3.114 ( 3.778 1.922 2.617) 4.982 3.430 ( -2.686 -1.652 -0.470) 3.188 3.559 ( 1.880 -1.137 -0.256) 2.212 3.794 ( 1.217 0.112 0.503) 1.322 4.169 ( -5.210 8.049 -0.326) 9.593 4.420 ( -0.416 -3.414 -0.104) 3.441 4.573 ( 7.760 -7.461 0.601) 10.782======================= Grid point 235 (89/231) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.793 ( -7.673 -0.335 0.436) 7.693 2.096 ( -1.291 0.890 -2.552) 2.995 2.163 ( -0.247 1.074 3.547) 3.714 2.299 ( -2.824 -1.851 -0.040) 3.376 2.766 ( -9.706 6.823 -2.916) 12.217 3.156 ( -1.819 -0.279 0.986) 2.088 3.385 ( 0.018 -0.698 0.251) 0.742 3.567 ( 0.075 -0.752 -0.152) 0.771 3.829 ( 2.296 -0.029 0.196) 2.304 4.173 ( -3.178 6.649 -0.353) 7.378 4.316 ( -4.901 -3.391 0.009) 5.959 4.732 ( 14.475 -3.856 0.348) 14.984======================= Grid point 236 (90/231) =======================q-point: (-0.15 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.623 ( -10.228 -1.796 0.394) 10.392 2.020 ( -7.110 -0.902 -4.136) 8.275 2.189 ( -1.785 3.681 3.498) 5.382 2.228 ( -3.020 -2.351 2.329) 4.481 2.657 ( -5.447 2.500 -2.514) 6.499 3.049 ( -9.052 -1.023 -0.492) 9.123 3.423 ( 3.252 0.684 1.961) 3.859 3.549 ( -1.188 -0.355 -0.329) 1.283 3.867 ( 2.189 -0.401 -0.630) 2.313 4.179 ( -0.639 1.164 0.327) 1.368 4.210 ( -4.799 -0.401 0.030) 4.816 4.969 ( 15.124 -1.272 -1.415) 15.243======================= Grid point 237 (91/231) =======================q-point: (-0.08 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -12.917 0.368 -1.152) 12.974 1.788 ( -15.127 -3.062 -5.264) 16.307 2.145 ( -4.774 0.442 0.875) 4.874 2.202 ( -1.760 1.061 2.925) 3.574 2.621 ( -2.155 0.664 -3.023) 3.771 2.864 ( -11.295 3.199 4.761) 12.668 3.494 ( 1.016 0.151 0.225) 1.051 3.539 ( 1.971 1.554 1.178) 2.773 3.883 ( 0.299 -0.714 -0.551) 0.950 4.146 ( -2.050 -0.071 -0.284) 2.071 4.193 ( 4.053 -3.791 1.403) 5.724 5.198 ( 12.542 -0.410 -4.485) 13.326======================= Grid point 243 (92/231) =======================q-point: ( 0.38 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.586 ( -0.000 7.831 -7.671) 10.962 1.660 ( -0.000 2.207 -9.098) 9.362 1.863 ( 0.000 12.499 8.723) 15.242 2.164 ( -0.000 3.777 -5.553) 6.716 2.424 ( -0.000 6.292 4.026) 7.470 2.900 ( 0.000 9.120 6.998) 11.495 3.485 ( -0.000 0.664 -1.278) 1.440 3.725 ( 0.000 0.359 0.867) 0.938 3.737 ( 0.000 -0.817 1.468) 1.680 3.987 ( 0.000 -4.572 -0.003) 4.572 4.246 ( 0.000 -5.320 0.272) 5.327 5.367 ( -0.000 -6.411 -6.278) 8.973======================= Grid point 244 (93/231) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.558 ( -0.692 3.571 -7.453) 8.294 1.794 ( 11.546 0.382 -8.353) 14.256 2.013 ( -0.008 13.412 6.959) 15.110 2.229 ( 2.673 6.615 -2.268) 7.486 2.463 ( -0.263 -1.564 5.269) 5.503 3.021 ( 0.026 9.806 3.330) 10.356 3.499 ( 1.032 0.736 -1.202) 1.747 3.616 ( -5.360 -1.973 2.306) 6.160 3.830 ( 3.622 -0.013 -0.428) 3.648 3.973 ( 5.306 -6.474 1.197) 8.456 4.226 ( -0.709 2.736 -0.521) 2.874 5.217 ( -6.566 -7.613 -5.180) 11.309======================= Grid point 245 (94/231) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.627 ( 5.034 5.152 -3.003) 7.804 1.944 ( 7.257 0.140 -4.235) 8.404 2.202 ( 4.298 10.253 4.552) 12.013 2.371 ( 7.005 7.467 -2.007) 10.434 2.427 ( -1.157 -5.038 4.365) 6.766 3.092 ( -1.841 6.320 -0.927) 6.647 3.517 ( -0.274 -0.945 1.531) 1.820 3.533 ( -1.554 -1.108 0.285) 1.929 3.839 ( -0.772 -0.833 -1.416) 1.815 4.057 ( 9.157 -4.592 1.255) 10.320 4.268 ( -0.598 7.341 0.239) 7.369 4.970 ( -10.392 -8.221 -3.602) 13.731======================= Grid point 246 (95/231) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.786 ( 6.392 6.077 -0.399) 8.829 2.035 ( 2.866 2.721 -0.973) 4.070 2.322 ( 0.653 1.351 2.286) 2.734 2.335 ( -2.951 -4.570 2.169) 5.856 2.657 ( 14.644 8.075 -1.022) 16.754 3.088 ( -3.484 4.354 -2.500) 6.111 3.475 ( -0.590 -3.005 1.994) 3.655 3.539 ( -0.064 0.694 -0.703) 0.989 3.806 ( -1.446 -0.302 -0.908) 1.734 4.179 ( 7.658 -1.571 0.626) 7.842 4.335 ( -0.342 6.319 0.582) 6.355 4.691 ( -10.403 -8.163 -1.819) 13.348======================= Grid point 247 (96/231) =======================q-point: ( 0.69 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( 2.870 4.921 0.004) 5.697 2.097 ( 0.557 3.583 0.346) 3.642 2.201 ( -3.704 -7.003 0.602) 7.945 2.345 ( -0.211 -0.144 0.232) 0.345 2.961 ( 9.052 7.238 -0.276) 11.593 3.059 ( -2.111 1.863 -1.107) 3.025 3.463 ( 0.782 -0.313 0.464) 0.961 3.519 ( -1.647 -1.517 -0.201) 2.248 3.786 ( -0.376 0.025 -0.107) 0.392 4.289 ( 3.032 3.953 0.107) 4.983 4.378 ( 1.071 1.375 0.337) 1.775 4.460 ( -5.683 -7.712 -0.442) 9.590======================= Grid point 248 (97/231) =======================q-point: (-0.23 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.927 ( -6.423 -0.242 0.136) 6.429 2.105 ( -0.221 -0.371 -0.795) 0.905 2.153 ( 1.524 -0.156 1.239) 1.970 2.330 ( -1.281 0.090 0.252) 1.309 2.970 ( -7.904 2.365 -0.072) 8.250 3.128 ( 3.781 -1.704 -1.182) 4.312 3.430 ( -4.172 0.726 0.665) 4.287 3.529 ( 3.431 -0.303 -0.129) 3.447 3.793 ( 1.245 -0.273 -0.138) 1.282 4.286 ( -5.524 0.377 -0.003) 5.537 4.361 ( -2.121 0.172 0.257) 2.143 4.480 ( 10.864 -0.672 -0.256) 10.888======================= Grid point 249 (98/231) =======================q-point: (-0.15 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.782 ( -8.656 -0.434 -0.529) 8.683 2.078 ( -2.634 -0.685 -3.047) 4.086 2.187 ( 2.013 -1.871 4.469) 5.246 2.310 ( -2.812 2.659 1.010) 4.000 2.802 ( -10.098 -2.862 0.496) 10.507 3.105 ( -1.329 -2.942 -3.428) 4.709 3.416 ( 0.376 1.798 2.721) 3.283 3.561 ( -0.177 0.663 -0.685) 0.970 3.816 ( 2.088 -0.787 -0.962) 2.430 4.183 ( -2.877 -6.167 0.520) 6.825 4.322 ( -4.982 3.851 0.537) 6.319 4.711 ( 13.878 2.555 -1.621) 14.204======================= Grid point 250 (99/231) =======================q-point: (-0.08 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.621 ( -10.275 2.496 -3.091) 11.016 1.954 ( -8.956 -2.473 -5.042) 10.571 2.188 ( -1.321 -3.657 5.761) 6.950 2.293 ( -3.645 4.210 1.321) 5.723 2.641 ( -3.057 -3.056 1.172) 4.479 3.032 ( -4.070 -0.172 -1.164) 4.237 3.479 ( 2.858 2.799 3.082) 5.050 3.541 ( -1.577 0.127 -1.099) 1.926 3.841 ( 2.309 -1.311 -1.421) 3.011 4.073 ( -0.247 -10.043 1.333) 10.134 4.269 ( -6.284 4.970 0.162) 8.014 4.968 ( 13.025 2.194 -3.640) 13.700======================= Grid point 257 (100/231) =======================q-point: ( 0.46 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.572 ( -0.000 -0.494 -10.600) 10.611 1.631 ( -0.000 0.706 -5.128) 5.176 2.149 ( -0.000 9.945 4.808) 11.046 2.277 ( -0.000 7.282 0.062) 7.282 2.462 ( 0.000 -3.559 6.349) 7.279 3.127 ( -0.000 8.586 1.253) 8.677 3.495 ( -0.000 1.132 -1.293) 1.719 3.684 ( 0.000 -6.078 3.047) 6.799 3.733 ( 0.000 -0.111 0.620) 0.630 3.878 ( 0.000 -3.985 -0.834) 4.072 4.292 ( -0.000 8.450 -0.192) 8.452 5.176 ( 0.000 -8.834 -4.554) 9.938======================= Grid point 258 (101/231) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.565 ( 3.839 1.761 -4.085) 5.876 1.735 ( 10.598 -0.484 -4.464) 11.510 2.269 ( 2.441 7.914 3.332) 8.927 2.349 ( 1.365 4.198 -0.407) 4.433 2.428 ( -1.659 -3.944 5.205) 6.738 3.186 ( -1.624 5.790 -1.345) 6.162 3.511 ( 0.861 1.073 -0.655) 1.524 3.564 ( -4.248 -4.489 2.294) 6.592 3.824 ( 4.237 -0.248 -0.274) 4.254 3.861 ( 4.549 -3.646 -0.179) 5.833 4.379 ( -1.261 9.963 0.688) 10.066 5.020 ( -5.896 -8.603 -3.416) 10.975======================= Grid point 259 (102/231) =======================q-point: ( 0.62 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.694 ( 7.976 2.566 -0.556) 8.397 1.922 ( 10.582 0.782 -1.280) 10.688 2.348 ( -1.621 -2.117 1.241) 2.941 2.367 ( -2.640 0.860 1.903) 3.365 2.476 ( 11.022 3.069 0.627) 11.459 3.186 ( -2.962 4.056 -2.157) 5.466 3.473 ( -2.318 -3.375 1.350) 4.312 3.537 ( 0.913 0.882 -0.108) 1.274 3.824 ( -0.880 0.215 -0.914) 1.287 3.992 ( 10.408 -2.012 0.446) 10.610 4.435 ( -2.488 6.530 0.780) 7.032 4.797 ( -9.694 -5.644 -1.842) 11.367======================= Grid point 260 (103/231) =======================q-point: (-0.31 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.852 ( 7.757 0.219 0.098) 7.761 2.072 ( 5.083 1.052 0.016) 5.191 2.244 ( -5.404 -2.301 -0.450) 5.891 2.352 ( -0.672 -0.717 -0.285) 1.024 2.745 ( 15.759 0.406 1.387) 15.825 3.156 ( -3.686 1.966 -0.347) 4.192 3.429 ( 0.241 -1.505 -0.212) 1.539 3.550 ( -0.715 0.458 0.232) 0.880 3.806 ( -1.384 0.515 -0.202) 1.491 4.160 ( 9.626 -0.243 0.177) 9.631 4.420 ( -2.415 -0.954 -0.057) 2.597 4.586 ( -10.883 1.401 -0.206) 10.974======================= Grid point 261 (104/231) =======================q-point: (-0.23 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.931 ( 2.780 -5.298 -0.153) 5.985 2.093 ( -0.005 -2.728 0.178) 2.734 2.181 ( -2.474 4.331 -1.345) 5.167 2.338 ( 0.311 -0.445 -0.460) 0.712 2.967 ( 9.537 -5.225 0.248) 10.877 3.092 ( -4.071 -0.589 2.074) 4.606 3.449 ( 2.103 -0.988 -0.996) 2.528 3.525 ( -2.083 2.045 0.279) 2.932 3.789 ( -0.828 0.330 0.230) 0.920 4.287 ( 3.387 -4.119 -0.065) 5.333 4.369 ( 1.282 -1.501 -0.527) 2.043 4.471 ( -6.421 8.128 0.594) 10.376======================= Grid point 262 (105/231) =======================q-point: (-0.15 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.865 ( -2.366 -4.643 0.122) 5.213 2.087 ( 0.261 -1.574 0.299) 1.624 2.167 ( -1.568 0.766 -0.799) 1.920 2.356 ( 0.654 1.861 0.127) 1.977 2.897 ( -5.984 -9.901 1.645) 11.685 3.065 ( 0.215 -2.226 -1.382) 2.629 3.439 ( -0.489 0.763 0.216) 0.932 3.562 ( 1.452 1.913 0.044) 2.402 3.787 ( 0.283 -0.104 -0.146) 0.335 4.174 ( -4.877 -8.200 0.079) 9.541 4.422 ( 0.973 2.832 0.064) 2.995 4.564 ( 5.728 8.298 -0.187) 10.084======================= Grid point 263 (106/231) =======================q-point: (-0.08 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( -5.438 1.037 -1.965) 5.875 2.032 ( -4.441 -2.025 -2.399) 5.438 2.164 ( 1.512 -2.694 3.634) 4.770 2.382 ( -1.119 3.127 0.877) 3.435 2.672 ( -6.639 -9.425 1.270) 11.598 3.033 ( -0.063 -2.096 -1.803) 2.765 3.472 ( 1.859 2.442 1.467) 3.402 3.574 ( -1.250 0.639 -0.568) 1.514 3.793 ( 1.085 -0.714 -0.822) 1.538 4.002 ( -3.557 -10.457 0.401) 11.053 4.441 ( -4.640 6.446 0.813) 7.984 4.776 ( 10.641 4.206 -1.815) 11.585======================= Grid point 271 (107/231) =======================q-point: ( 0.54 0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( -0.000 1.612 -1.567) 2.248 1.632 ( -0.000 1.267 -0.509) 1.365 2.298 ( -0.000 2.696 0.438) 2.731 2.370 ( 0.000 0.184 0.867) 0.887 2.433 ( 0.000 -1.188 2.821) 3.061 3.242 ( -0.000 3.554 -2.509) 4.350 3.512 ( -0.000 0.958 -0.224) 0.984 3.573 ( 0.000 -5.170 2.299) 5.658 3.730 ( 0.000 -0.339 0.034) 0.341 3.838 ( -0.000 -0.037 -1.108) 1.109 4.489 ( -0.000 7.728 0.924) 7.783 4.984 ( 0.000 -6.015 -2.384) 6.470======================= Grid point 272 (108/231) =======================q-point: (-0.38 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.599 ( 4.554 2.367 2.047) 5.525 1.747 ( 9.968 2.593 2.508) 10.601 2.336 ( 3.260 -2.127 -2.446) 4.597 2.359 ( -0.171 -1.563 0.965) 1.845 2.414 ( -0.678 -0.808 0.922) 1.401 3.244 ( -1.333 1.218 -2.623) 3.185 3.497 ( -3.149 -1.823 0.103) 3.640 3.532 ( 0.604 0.582 1.129) 1.406 3.812 ( 8.294 -0.434 -0.070) 8.305 3.836 ( -0.285 0.778 -0.569) 1.005 4.512 ( -1.870 -1.030 0.173) 2.142 4.906 ( -5.581 2.107 -0.460) 5.983======================= Grid point 273 (109/231) =======================q-point: (-0.31 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.717 ( 6.516 -0.583 1.863) 6.802 1.973 ( 8.645 2.735 3.424) 9.692 2.284 ( -1.855 -3.887 -4.916) 6.535 2.340 ( -0.428 -2.104 -0.267) 2.164 2.498 ( 10.723 -2.118 2.278) 11.165 3.206 ( -2.021 -1.845 -0.489) 2.779 3.438 ( -2.224 0.453 -1.671) 2.818 3.553 ( 0.622 0.104 1.185) 1.343 3.834 ( -0.874 1.006 0.047) 1.334 3.987 ( 10.522 1.377 -0.076) 10.612 4.422 ( -2.496 -7.065 -0.469) 7.507 4.825 ( -10.064 7.956 0.815) 12.855======================= Grid point 274 (110/231) =======================q-point: (-0.23 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.794 ( 4.791 -5.966 0.272) 7.656 2.056 ( 1.235 -2.769 1.354) 3.321 2.246 ( 0.469 2.324 -4.427) 5.022 2.309 ( -0.201 -2.173 -0.984) 2.394 2.702 ( 13.705 -5.549 3.175) 15.123 3.138 ( -2.529 -3.798 2.262) 5.093 3.424 ( 0.193 1.638 -2.909) 3.344 3.556 ( -0.471 -0.337 0.849) 1.027 3.823 ( -1.695 1.093 0.683) 2.129 4.171 ( 7.714 0.937 -0.131) 7.771 4.323 ( -0.228 -5.960 -0.559) 5.990 4.723 ( -11.129 9.464 1.204) 14.658======================= Grid point 275 (111/231) =======================q-point: (-0.15 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( 3.283 -8.536 0.292) 9.151 2.050 ( 1.227 -3.559 2.518) 4.529 2.233 ( -3.603 2.132 -4.735) 6.320 2.321 ( 3.743 -0.736 -1.213) 4.003 2.799 ( 4.286 -10.406 1.291) 11.328 3.073 ( -1.981 -2.306 2.828) 4.152 3.443 ( 0.730 1.714 -2.804) 3.366 3.553 ( 0.678 -0.034 0.897) 1.125 3.806 ( -1.667 1.045 1.009) 2.211 4.188 ( -3.967 -5.288 -0.496) 6.629 4.328 ( 6.079 -2.408 -0.627) 6.568 4.694 ( -4.729 12.497 1.806) 13.483======================= Grid point 285 (112/231) =======================q-point: (-0.38 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.633 ( 0.000 5.782 8.490) 10.272 1.674 ( 0.000 1.817 3.628) 4.058 2.257 ( 0.000 -5.607 -3.553) 6.638 2.358 ( -0.000 -0.088 -0.397) 0.406 2.388 ( 0.000 -4.612 -1.486) 4.845 3.239 ( -0.000 -2.501 -2.894) 3.825 3.525 ( 0.000 -0.040 1.079) 1.080 3.545 ( -0.000 2.125 -0.187) 2.133 3.723 ( -0.000 -0.095 -0.658) 0.665 3.848 ( -0.000 1.321 -0.158) 1.330 4.476 ( 0.000 -8.207 -0.286) 8.212 5.019 ( -0.000 8.996 0.921) 9.043======================= Grid point 286 (113/231) =======================q-point: (-0.31 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( 0.283 1.167 5.789) 5.912 1.861 ( 9.818 4.116 7.574) 13.065 2.178 ( 1.209 -10.042 -5.528) 11.527 2.340 ( 0.965 -2.592 -3.038) 4.108 2.367 ( 1.642 -0.889 1.089) 2.162 3.181 ( -0.338 -6.428 -2.004) 6.742 3.502 ( -3.522 1.911 -1.236) 4.194 3.549 ( -0.364 0.679 0.817) 1.123 3.820 ( 7.686 1.166 -0.372) 7.783 3.868 ( 1.351 2.788 0.138) 3.101 4.370 ( -1.385 -9.167 -0.119) 9.272 5.070 ( -6.173 10.472 1.340) 12.230======================= Grid point 287 (114/231) =======================q-point: (-0.23 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.685 ( 1.199 -4.943 2.157) 5.525 2.002 ( 1.864 -4.040 1.663) 4.750 2.131 ( 7.142 -5.845 -2.390) 9.533 2.320 ( -0.557 -0.800 -4.079) 4.194 2.464 ( 9.115 -0.838 5.373) 10.614 3.099 ( 0.568 -8.624 -0.414) 8.652 3.460 ( -2.829 2.729 -2.698) 4.767 3.551 ( 0.266 -0.941 0.849) 1.295 3.861 ( -0.575 1.248 0.703) 1.543 4.043 ( 9.350 4.014 -0.141) 10.177 4.264 ( -0.985 -6.708 -0.090) 6.781 5.024 ( -10.820 10.022 1.569) 14.831======================= Grid point 288 (115/231) =======================q-point: (-0.15 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( 2.372 -10.036 -0.442) 10.322 1.981 ( 2.274 -7.115 3.593) 8.288 2.209 ( 6.350 -2.834 -1.011) 7.026 2.273 ( -1.920 -1.096 -5.979) 6.375 2.622 ( 7.119 -3.174 4.427) 8.964 3.042 ( 2.218 -7.019 0.722) 7.397 3.449 ( -0.492 2.991 -3.167) 4.383 3.544 ( 0.021 -1.184 0.635) 1.344 3.858 ( -1.726 1.555 1.121) 2.580 4.183 ( 2.483 0.461 -0.626) 2.602 4.211 ( 1.472 -4.527 -0.116) 4.762 4.949 ( -9.232 11.370 2.578) 14.871======================= Grid point 299 (116/231) =======================q-point: (-0.31 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.748 ( 0.000 2.101 6.142) 6.492 1.786 ( 0.000 -0.194 9.024) 9.026 2.038 ( 0.000 -12.578 -5.952) 13.915 2.265 ( 0.000 -4.179 -0.947) 4.285 2.380 ( -0.000 2.791 -0.931) 2.942 3.082 ( 0.000 -11.450 -3.096) 11.861 3.521 ( 0.000 -1.119 1.140) 1.598 3.638 ( -0.000 6.364 -1.181) 6.473 3.718 ( -0.000 0.035 -0.799) 0.800 3.891 ( -0.000 3.303 0.267) 3.313 4.297 ( 0.000 -7.360 0.285) 7.366 5.238 ( -0.000 10.613 1.344) 10.698======================= Grid point 300 (117/231) =======================q-point: (-0.23 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.669 ( -4.528 -6.508 1.507) 8.070 1.894 ( 2.764 -10.818 -2.715) 11.491 1.926 ( 8.342 -4.893 3.256) 10.204 2.260 ( 1.956 -2.431 0.089) 3.121 2.431 ( 1.739 5.098 3.634) 6.498 2.950 ( 1.734 -14.632 -3.465) 15.136 3.514 ( -0.066 -0.489 0.273) 0.564 3.581 ( -5.414 2.130 -1.050) 5.912 3.837 ( 5.370 0.183 0.360) 5.386 3.966 ( 4.420 6.663 0.219) 7.999 4.232 ( -1.120 -3.367 0.018) 3.549 5.285 ( -6.603 9.668 1.337) 11.784======================= Grid point 301 (118/231) =======================q-point: (-0.15 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( -1.245 -13.067 -3.413) 13.563 1.833 ( 4.449 -12.827 2.378) 13.784 2.053 ( 7.903 -2.395 2.209) 8.549 2.245 ( 0.120 -3.078 -3.561) 4.708 2.552 ( 3.710 2.851 7.066) 8.474 2.855 ( 5.756 -13.224 -4.090) 14.991 3.504 ( -2.527 3.079 -1.692) 4.327 3.531 ( -0.162 -1.278 0.194) 1.302 3.881 ( 0.823 0.009 0.637) 1.040 4.114 ( 4.039 0.978 1.346) 4.369 4.209 ( -0.508 3.435 -1.379) 3.736 5.234 ( -9.765 9.397 2.323) 13.750======================= Grid point 313 (119/231) =======================q-point: (-0.23 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( 0.000 -14.135 -2.513) 14.357 1.682 ( 0.000 -16.230 -9.071) 18.593 1.843 ( 0.000 1.056 8.833) 8.896 2.224 ( 0.000 -3.397 0.690) 3.467 2.484 ( 0.000 3.379 9.533) 10.115 2.756 ( 0.000 -15.323 -6.785) 16.758 3.500 ( 0.000 -1.169 0.107) 1.174 3.712 ( -0.000 -0.244 -0.325) 0.406 3.727 ( -0.000 1.662 0.742) 1.820 4.002 ( -0.000 6.886 1.254) 7.000 4.233 ( -0.000 1.997 -1.130) 2.294 5.442 ( -0.000 8.776 0.862) 8.818======================= Grid point 314 (120/231) =======================q-point: (-0.15 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( -4.364 -17.455 -7.914) 19.656 1.590 ( 6.437 -16.514 -2.256) 17.867 1.935 ( 5.292 0.408 6.553) 8.433 2.180 ( 1.724 -7.262 -1.454) 7.604 2.494 ( 2.629 -14.966 8.688) 17.503 2.676 ( 1.768 2.858 -4.950) 5.983 3.501 ( 1.170 -0.461 -0.585) 1.387 3.605 ( -5.789 0.480 0.197) 5.812 3.826 ( 4.575 -1.596 0.608) 4.883 4.092 ( 1.888 3.779 2.759) 5.045 4.275 ( -0.361 8.754 -2.415) 9.088 5.470 ( -6.179 7.819 1.176) 10.034======================= Grid point 327 (121/231) =======================q-point: (-0.15 -0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 0.000 -19.182 -9.236) 21.290 1.274 ( 0.000 -18.371 -6.817) 19.595 1.924 ( 0.000 1.225 7.554) 7.653 2.003 ( 0.000 -21.832 1.198) 21.864 2.337 ( 0.000 -12.097 0.276) 12.100 2.734 ( -0.000 7.798 2.664) 8.240 3.482 ( -0.000 -0.261 -0.962) 0.996 3.704 ( 0.000 -0.501 0.326) 0.598 3.718 ( 0.000 -2.929 1.842) 3.460 4.130 ( 0.000 4.055 3.260) 5.203 4.376 ( -0.000 12.233 -2.352) 12.457 5.600 ( -0.000 6.649 0.092) 6.649======================= Grid point 370 (122/231) =======================q-point: ( 0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.399 ( -0.000 -0.000 19.741) 19.741 0.399 ( 0.000 -0.000 19.741) 19.741 0.645 ( 0.000 -0.000 32.247) 32.247 1.944 ( -0.000 -0.000 -5.261) 5.261 1.944 ( 0.000 -0.000 -5.261) 5.261 3.392 ( -0.000 0.000 -16.091) 16.091 3.524 ( -0.000 -0.000 1.046) 1.046 3.524 ( 0.000 -0.000 1.046) 1.046 3.677 ( 0.000 0.000 -0.114) 0.114 3.677 ( 0.000 0.000 -0.114) 0.114 4.423 ( 0.000 -0.000 8.316) 8.316 5.599 ( -0.000 0.000 -0.616) 0.616======================= Grid point 371 (123/231) =======================q-point: ( 0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.483 ( 7.197 4.155 13.326) 15.704 0.569 ( 5.680 3.280 18.482) 19.612 1.100 ( 23.787 13.733 18.592) 33.168 1.927 ( 1.643 0.949 -7.243) 7.488 1.974 ( 2.188 1.263 -4.191) 4.894 2.962 ( -7.105 -4.102 -3.600) 8.959 3.494 ( -1.802 -1.041 0.409) 2.121 3.607 ( 4.872 2.813 2.377) 6.107 3.699 ( 1.059 0.611 0.429) 1.296 4.184 ( 5.232 3.021 -11.718) 13.184 4.678 ( 13.081 7.553 -4.275) 15.699 5.540 ( -4.298 -2.482 -7.585) 9.065======================= Grid point 372 (124/231) =======================q-point: ( 0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( 12.521 7.229 5.864) 15.602 0.792 ( 8.971 5.179 8.919) 13.669 1.699 ( 22.358 12.909 4.142) 26.147 1.984 ( 5.759 3.325 -1.849) 6.903 2.017 ( 2.507 1.448 -2.818) 4.041 2.879 ( -0.283 -0.163 -3.836) 3.850 3.454 ( -1.425 -0.822 -0.155) 1.652 3.722 ( 0.720 0.415 0.690) 1.080 3.736 ( 4.736 2.734 2.831) 6.158 4.169 ( -1.876 -1.083 -4.243) 4.764 4.754 ( -5.792 -3.344 6.518) 9.338 5.397 ( -3.776 -2.180 -15.088) 15.705======================= Grid point 373 (125/231) =======================q-point: ( 0.38 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 9.966 5.754 0.249) 11.511 1.073 ( 13.433 7.756 1.474) 15.581 2.006 ( 8.163 4.713 -10.078) 13.799 2.071 ( 2.598 1.500 -0.967) 3.151 2.307 ( 16.755 9.674 8.879) 21.287 2.902 ( 2.586 1.493 0.531) 3.033 3.434 ( -0.099 -0.057 -0.602) 0.612 3.735 ( 0.238 0.137 0.703) 0.755 3.819 ( 1.494 0.862 1.443) 2.249 4.112 ( -1.341 -0.774 -2.978) 3.357 4.516 ( -15.275 -8.819 8.305) 19.496 5.282 ( -2.538 -1.465 -12.568) 12.905======================= Grid point 374 (126/231) =======================q-point: ( 0.46 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 10.759 6.212 -5.053) 13.411 1.369 ( 11.682 6.745 -1.637) 13.588 2.130 ( 2.365 1.366 1.392) 3.065 2.160 ( 7.427 4.288 -4.302) 9.594 2.616 ( 7.152 4.129 1.871) 8.468 2.993 ( 3.752 2.166 4.813) 6.476 3.447 ( 1.428 0.825 -0.962) 1.909 3.738 ( -0.241 -0.139 0.662) 0.718 3.812 ( -2.080 -1.201 -0.092) 2.403 4.113 ( -1.191 -0.688 -1.057) 1.735 4.173 ( -10.681 -6.167 3.616) 12.853 5.180 ( -3.780 -2.182 -6.570) 7.888======================= Grid point 375 (127/231) =======================q-point: ( 0.54 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 11.338 6.546 -7.621) 15.148 1.594 ( 8.380 4.838 -3.923) 10.442 2.182 ( 1.210 0.698 3.684) 3.940 2.312 ( 6.039 3.486 -1.285) 7.090 2.664 ( -2.687 -1.552 1.145) 3.308 3.050 ( -0.394 -0.227 3.482) 3.512 3.490 ( 2.371 1.369 -1.219) 2.997 3.728 ( -0.765 -0.442 0.720) 1.140 3.739 ( -4.353 -2.513 1.115) 5.148 3.866 ( -8.173 -4.719 0.572) 9.455 4.297 ( 9.776 5.644 -0.357) 11.294 5.055 ( -5.744 -3.316 -2.737) 7.176======================= Grid point 376 (128/231) =======================q-point: ( 0.62 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( 10.440 6.028 -8.711) 14.873 1.735 ( 5.138 2.967 -4.886) 7.686 2.195 ( -1.682 -0.971 4.819) 5.195 2.404 ( 1.550 0.895 -0.564) 1.877 2.531 ( -7.690 -4.440 -0.136) 8.881 3.044 ( -0.065 -0.037 5.007) 5.008 3.539 ( 1.968 1.137 -1.271) 2.604 3.631 ( -3.923 -2.265 0.089) 4.531 3.709 ( -0.957 -0.553 0.865) 1.403 3.787 ( -0.199 -0.115 0.596) 0.639 4.518 ( 6.746 3.895 -0.092) 7.790 4.921 ( -3.564 -2.058 -0.296) 4.127======================= Grid point 377 (129/231) =======================q-point: (-0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.808 ( 2.437 1.407 -3.945) 4.846 1.887 ( 3.799 2.193 -4.751) 6.466 2.125 ( -5.630 -3.251 3.968) 7.617 2.366 ( -3.411 -1.969 -2.789) 4.826 2.397 ( -2.170 -1.253 -1.385) 2.863 3.084 ( 0.640 0.369 5.877) 5.923 3.558 ( -0.217 -0.125 -0.755) 0.796 3.580 ( 0.100 0.058 -1.868) 1.871 3.699 ( -0.006 -0.004 0.660) 0.660 3.818 ( 2.090 1.206 1.551) 2.868 4.489 ( -7.394 -4.269 -1.019) 8.598 4.997 ( 8.434 4.869 2.185) 9.981======================= Grid point 378 (130/231) =======================q-point: (-0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.805 ( -3.953 -2.282 2.846) 5.379 1.830 ( -7.988 -4.612 4.729) 10.366 1.982 ( -5.205 -3.005 -2.735) 6.604 2.298 ( -2.179 -1.258 -3.348) 4.188 2.428 ( 5.889 3.400 -6.034) 9.091 3.021 ( -8.557 -4.940 2.594) 10.215 3.532 ( -1.616 -0.933 0.117) 1.870 3.644 ( 5.503 3.177 -1.743) 6.589 3.707 ( 0.385 0.222 0.137) 0.465 3.886 ( 3.610 2.084 0.785) 4.241 4.302 ( -6.848 -3.953 -0.173) 7.909 5.222 ( 9.345 5.395 2.891) 11.171======================= Grid point 379 (131/231) =======================q-point: (-0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.594 ( -13.339 -7.701 7.076) 16.950 1.595 ( -14.197 -8.196 8.650) 18.535 1.926 ( 0.741 0.428 -8.143) 8.188 2.232 ( -3.748 -2.164 -1.074) 4.459 2.575 ( 7.826 4.519 -7.058) 11.467 2.709 ( -17.590 -10.156 1.182) 20.345 3.497 ( -1.301 -0.751 0.672) 1.646 3.711 ( -0.059 -0.034 -0.172) 0.185 3.741 ( 1.772 1.023 -1.994) 2.857 4.016 ( 7.385 4.264 -1.642) 8.684 4.219 ( 0.519 0.300 1.649) 1.755 5.434 ( 7.988 4.612 2.421) 9.536======================= Grid point 384 (132/231) =======================q-point: ( 0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( 0.000 14.709 11.480) 18.659 0.741 ( 0.000 13.900 15.485) 20.809 1.079 ( 0.000 19.181 22.666) 29.693 1.860 ( -0.000 -1.974 -7.684) 7.934 1.995 ( -0.000 5.734 -5.632) 8.038 2.948 ( 0.000 -9.768 -4.778) 10.874 3.529 ( 0.000 -1.065 1.089) 1.523 3.554 ( -0.000 3.109 1.148) 3.314 3.674 ( -0.000 0.582 -0.094) 0.590 4.138 ( -0.000 7.463 -11.988) 14.121 4.659 ( -0.000 11.552 -0.538) 11.564 5.565 ( -0.000 -0.767 -7.178) 7.219======================= Grid point 385 (133/231) =======================q-point: ( 0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 2.587 17.565 5.554) 18.603 0.872 ( -3.561 14.463 16.134) 21.958 1.524 ( 16.008 17.767 8.521) 25.388 1.869 ( 6.021 -0.256 -4.475) 7.506 2.035 ( 0.138 5.693 -5.318) 7.791 2.851 ( -0.227 -2.978 -4.993) 5.818 3.501 ( -3.094 0.753 0.533) 3.228 3.614 ( 4.552 -1.571 1.004) 4.919 3.740 ( 3.793 2.778 1.362) 4.895 4.149 ( 0.481 -1.166 -5.836) 5.971 4.751 ( 2.007 -2.920 3.723) 5.140 5.458 ( -7.267 0.597 -11.939) 13.989======================= Grid point 386 (134/231) =======================q-point: ( 0.38 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.020 ( 1.226 11.337 8.372) 14.147 1.080 ( 3.961 19.020 3.051) 19.666 1.851 ( 9.784 4.992 -9.944) 14.817 2.065 ( 2.719 5.738 -5.544) 8.429 2.160 ( 14.261 9.835 10.268) 20.138 2.850 ( 3.052 -0.379 -1.688) 3.508 3.462 ( -2.323 1.333 -0.037) 2.679 3.664 ( 3.785 -3.820 0.791) 5.435 3.829 ( 1.875 2.803 1.261) 3.601 4.109 ( -0.852 -2.050 -3.384) 4.047 4.658 ( -7.048 -10.588 8.467) 15.280 5.297 ( -6.120 0.687 -13.461) 14.803======================= Grid point 387 (135/231) =======================q-point: ( 0.46 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.189 ( 4.220 9.900 1.647) 10.888 1.351 ( 5.147 17.074 0.043) 17.833 2.033 ( 9.198 4.050 -4.829) 11.150 2.133 ( 1.988 4.897 -3.028) 6.091 2.511 ( 10.730 5.736 3.032) 12.539 2.936 ( 5.756 1.096 2.973) 6.570 3.451 ( -0.618 1.825 -0.407) 1.969 3.675 ( 2.238 -4.811 0.939) 5.388 3.858 ( -1.083 1.296 -0.338) 1.723 4.085 ( 1.245 0.294 -2.558) 2.860 4.382 ( -14.757 -8.180 5.891) 17.871 5.177 ( -2.865 -3.026 -8.001) 9.021======================= Grid point 388 (136/231) =======================q-point: ( 0.54 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( 6.825 8.704 -2.181) 11.274 1.586 ( 3.882 14.245 -2.620) 14.995 2.192 ( 3.039 4.274 1.277) 5.398 2.232 ( 5.908 4.612 -1.939) 7.742 2.650 ( 2.828 -1.137 -0.328) 3.066 3.041 ( 2.846 -0.024 3.102) 4.210 3.473 ( 1.016 2.000 -0.726) 2.358 3.652 ( 0.879 -5.879 1.433) 6.114 3.827 ( -2.612 0.403 -0.882) 2.786 4.058 ( -13.668 -0.999 1.291) 13.765 4.192 ( 6.280 3.516 -0.255) 7.202 5.066 ( -2.720 -6.359 -3.046) 7.558======================= Grid point 389 (137/231) =======================q-point: ( 0.62 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 7.514 6.592 -4.460) 10.946 1.757 ( 2.387 11.853 -4.752) 12.991 2.250 ( -1.607 3.174 4.082) 5.415 2.364 ( 4.412 2.216 -0.921) 5.022 2.603 ( -4.540 -3.537 -1.716) 6.006 3.060 ( 0.096 -0.525 3.808) 3.845 3.516 ( 1.727 1.655 -1.124) 2.643 3.599 ( -0.504 -5.822 1.129) 5.951 3.791 ( -0.990 0.063 0.161) 1.005 3.871 ( -9.586 5.082 0.277) 10.853 4.401 ( 10.476 4.276 -0.058) 11.315 4.932 ( -3.292 -7.616 -0.625) 8.320======================= Grid point 390 (138/231) =======================q-point: (-0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.720 ( 4.970 2.841 -5.191) 7.728 1.890 ( 2.229 10.102 -5.570) 11.749 2.213 ( -5.515 -1.458 5.135) 7.675 2.404 ( -0.365 -1.030 -1.382) 1.762 2.460 ( -7.302 0.537 -2.335) 7.685 3.095 ( 1.287 1.271 6.101) 6.364 3.519 ( 0.242 -4.234 -1.118) 4.385 3.567 ( 0.373 0.380 -0.749) 0.919 3.801 ( -0.168 1.621 1.108) 1.971 3.811 ( -3.888 6.639 0.327) 7.701 4.526 ( -0.807 -2.932 -0.719) 3.125 4.878 ( 6.519 -2.384 1.226) 7.049======================= Grid point 391 (139/231) =======================q-point: (-0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.763 ( 0.664 -2.208 -2.740) 3.581 1.968 ( -2.631 5.788 -1.509) 6.534 2.084 ( -7.614 -2.705 2.807) 8.554 2.325 ( -3.769 -1.424 -1.922) 4.464 2.409 ( -1.384 4.843 -3.579) 6.179 3.112 ( -3.869 -1.252 4.510) 6.073 3.500 ( 3.495 -3.794 -1.132) 5.281 3.562 ( -0.789 -0.136 -0.194) 0.823 3.816 ( -2.510 7.449 0.037) 7.861 3.861 ( 2.012 3.642 0.721) 4.223 4.375 ( -7.160 -5.958 -0.551) 9.332 5.065 ( 12.462 0.310 1.764) 12.590======================= Grid point 392 (140/231) =======================q-point: (-0.15 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( -7.186 -9.848 4.625) 13.039 1.869 ( -12.697 -0.868 3.086) 13.096 1.961 ( -4.742 4.347 -4.420) 7.805 2.260 ( -2.260 -1.274 -0.276) 2.609 2.485 ( 4.967 5.897 -6.648) 10.180 2.921 ( -14.626 -5.884 2.230) 15.923 3.515 ( -0.311 -0.832 0.070) 0.891 3.575 ( 4.655 -3.617 0.189) 5.898 3.841 ( -2.324 4.928 -0.490) 5.471 3.969 ( 4.025 7.624 -0.550) 8.639 4.230 ( -2.877 -2.959 0.308) 4.138 5.286 ( 11.931 -0.367 1.176) 11.995======================= Grid point 398 (141/231) =======================q-point: ( 0.31 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( -0.000 17.798 5.490) 18.626 1.128 ( -0.000 15.808 10.193) 18.809 1.629 ( -0.000 23.308 11.311) 25.908 1.773 ( -0.000 -1.416 -7.487) 7.620 2.069 ( -0.000 5.020 -6.905) 8.537 2.808 ( -0.000 -2.175 -3.319) 3.968 3.504 ( 0.000 -1.466 -0.060) 1.467 3.645 ( -0.000 4.219 2.003) 4.670 3.694 ( -0.000 1.008 0.678) 1.215 4.111 ( -0.000 -2.028 -4.661) 5.083 4.697 ( 0.000 -7.716 5.203) 9.307 5.498 ( -0.000 0.508 -12.046) 12.057======================= Grid point 399 (142/231) =======================q-point: ( 0.38 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( -0.897 15.089 2.186) 15.273 1.303 ( -1.606 18.197 9.588) 20.631 1.743 ( 3.545 3.988 -8.258) 9.832 2.013 ( 9.509 12.991 -4.167) 16.630 2.118 ( 4.065 6.720 3.595) 8.638 2.804 ( 1.371 0.399 0.258) 1.450 3.503 ( 0.306 -0.646 -0.354) 0.798 3.612 ( -2.317 0.720 1.141) 2.681 3.799 ( 4.677 1.843 1.402) 5.219 4.078 ( 0.350 -2.464 -3.149) 4.013 4.612 ( -0.237 -13.059 6.572) 14.622 5.395 ( -6.988 0.379 -11.840) 13.754======================= Grid point 400 (143/231) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( -0.823 11.692 0.311) 11.725 1.510 ( -0.040 19.504 6.486) 20.554 1.891 ( 10.064 4.887 -5.451) 12.445 2.121 ( 3.259 4.888 -8.843) 10.617 2.408 ( 9.371 7.814 4.544) 13.020 2.869 ( 3.974 2.187 3.779) 5.904 3.492 ( -1.421 1.449 -0.409) 2.070 3.602 ( 1.138 -2.611 1.151) 3.072 3.864 ( 1.176 0.457 -0.016) 1.261 4.062 ( 0.794 -0.245 -2.409) 2.548 4.468 ( -3.917 -12.317 6.076) 14.281 5.216 ( -7.926 -1.917 -9.087) 12.209======================= Grid point 401 (144/231) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( 1.937 11.112 0.184) 11.281 1.708 ( 0.026 16.091 2.155) 16.235 2.114 ( 9.329 5.805 -1.079) 11.041 2.223 ( 4.024 6.944 -4.363) 9.135 2.562 ( 4.710 -1.110 -0.020) 4.839 2.986 ( 4.317 1.581 2.744) 5.354 3.489 ( -0.623 1.909 -0.286) 2.028 3.592 ( 0.856 -3.827 1.534) 4.211 3.856 ( -1.473 -0.926 -0.989) 2.001 4.106 ( 3.755 3.414 -1.577) 5.314 4.281 ( -8.501 -4.740 3.107) 10.216 5.040 ( -4.749 -6.653 -4.325) 9.248======================= Grid point 402 (145/231) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 3.048 10.560 -0.212) 10.993 1.848 ( 0.135 11.677 -1.250) 11.744 2.289 ( 4.911 3.301 0.733) 5.963 2.341 ( 0.450 6.714 1.184) 6.833 2.593 ( 1.851 -1.519 -3.387) 4.148 3.042 ( 1.900 -0.765 1.228) 2.388 3.509 ( 0.732 1.798 -0.606) 2.034 3.561 ( -0.450 -4.136 1.527) 4.432 3.808 ( -1.654 -1.157 -0.406) 2.059 4.101 ( -9.745 3.973 0.049) 10.523 4.271 ( 8.317 4.026 0.052) 9.240 4.884 ( -2.535 -10.212 -0.913) 10.561======================= Grid point 403 (146/231) =======================q-point: ( 0.69 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.708 ( 1.631 8.165 -1.728) 8.503 1.951 ( 0.756 9.013 -2.602) 9.412 2.305 ( -4.687 -2.541 4.640) 7.068 2.381 ( 1.195 -0.816 -0.862) 1.684 2.590 ( -4.141 7.615 -5.099) 10.057 3.092 ( 2.898 1.059 3.890) 4.965 3.489 ( -1.780 -3.782 -0.197) 4.185 3.555 ( 1.511 0.862 -0.686) 1.870 3.793 ( 0.601 0.071 0.807) 1.009 4.005 ( -7.710 7.734 -0.252) 10.923 4.452 ( 6.936 0.583 -0.164) 6.963 4.754 ( 0.976 -9.629 0.573) 9.695======================= Grid point 404 (147/231) =======================q-point: (-0.23 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.763 ( -1.522 3.298 -2.464) 4.390 2.034 ( 0.355 5.986 -2.364) 6.446 2.187 ( -5.497 -3.147 4.479) 7.758 2.347 ( -1.995 -2.615 -0.960) 3.427 2.562 ( -7.550 9.822 -4.144) 13.063 3.157 ( 0.270 0.882 4.321) 4.419 3.428 ( 0.052 -3.472 -0.775) 3.558 3.574 ( -0.085 0.239 -0.735) 0.778 3.825 ( 1.918 0.558 0.919) 2.199 3.990 ( -4.277 9.950 -0.323) 10.835 4.420 ( -4.967 -6.107 -0.303) 7.878 4.825 ( 12.765 -4.048 0.891) 13.421======================= Grid point 405 (148/231) =======================q-point: (-0.15 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( -5.717 -3.619 0.177) 6.768 2.019 ( -5.421 -0.333 -1.993) 5.785 2.109 ( -5.822 4.097 2.257) 7.468 2.289 ( -1.737 -2.045 2.179) 3.456 2.519 ( -4.357 8.198 -5.845) 10.971 3.090 ( -8.429 -2.700 1.456) 8.970 3.440 ( 3.861 -1.772 1.201) 4.415 3.557 ( -1.204 -0.337 -0.283) 1.282 3.865 ( 1.606 0.473 -0.069) 1.676 4.044 ( -1.220 10.092 -0.415) 10.174 4.264 ( -5.210 -4.335 -0.046) 6.778 5.032 ( 14.480 -3.809 0.031) 14.972======================= Grid point 412 (149/231) =======================q-point: ( 0.38 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( -0.000 13.850 -0.699) 13.868 1.474 ( -0.000 13.203 -0.803) 13.227 1.738 ( -0.000 2.352 0.846) 2.500 2.035 ( -0.000 9.560 -13.904) 16.873 2.186 ( 0.000 13.566 10.230) 16.991 2.817 ( 0.000 2.892 3.785) 4.763 3.479 ( -0.000 -0.531 -1.027) 1.157 3.717 ( 0.000 0.729 0.977) 1.220 3.726 ( 0.000 2.092 2.169) 3.014 4.039 ( -0.000 -2.332 -1.979) 3.059 4.488 ( 0.000 -14.708 4.889) 15.499 5.419 ( -0.000 -1.315 -10.583) 10.664======================= Grid point 413 (150/231) =======================q-point: ( 0.46 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -2.095 8.811 -5.793) 10.750 1.672 ( 8.870 11.790 -1.736) 14.856 1.800 ( 0.129 7.252 3.744) 8.162 2.085 ( 2.353 6.048 -9.654) 11.633 2.397 ( 3.967 9.821 6.184) 12.265 2.881 ( 0.883 5.192 5.754) 7.800 3.487 ( 1.376 -0.108 -1.275) 1.879 3.637 ( -4.793 0.328 1.849) 5.148 3.827 ( 3.704 0.350 0.442) 3.746 4.031 ( 1.654 -0.560 -0.991) 2.008 4.362 ( 0.677 -13.728 3.627) 14.215 5.304 ( -6.607 -2.938 -8.664) 11.284======================= Grid point 414 (151/231) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.478 ( 2.170 8.394 -3.607) 9.390 1.884 ( -0.929 8.197 3.055) 8.797 1.979 ( 12.883 10.126 -0.745) 16.403 2.192 ( 4.628 8.172 -5.856) 11.068 2.506 ( 1.332 -0.187 3.382) 3.639 2.976 ( 1.353 5.021 3.192) 6.102 3.506 ( 0.792 0.619 -1.169) 1.542 3.577 ( -2.257 -1.420 2.332) 3.542 3.854 ( 0.114 -0.941 -0.914) 1.317 4.084 ( 3.111 3.215 -0.574) 4.510 4.271 ( 1.061 -8.922 2.689) 9.379 5.095 ( -9.306 -5.293 -5.745) 12.150======================= Grid point 415 (152/231) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.622 ( 4.056 9.627 -0.601) 10.464 1.952 ( -0.226 6.363 0.843) 6.423 2.240 ( 5.674 5.738 1.511) 8.211 2.387 ( 5.457 10.076 -1.259) 11.527 2.504 ( 3.518 -2.531 -0.405) 4.352 3.022 ( -0.162 1.513 -0.504) 1.602 3.518 ( 0.003 1.094 -0.507) 1.206 3.541 ( -0.621 -2.683 1.788) 3.284 3.821 ( -1.538 -1.457 -0.927) 2.313 4.197 ( 5.078 4.850 0.087) 7.022 4.229 ( -1.347 -1.083 0.968) 1.981 4.859 ( -7.501 -8.734 -2.419) 11.764======================= Grid point 416 (153/231) =======================q-point: ( 0.69 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( 1.966 9.531 0.203) 9.734 2.014 ( 0.383 5.573 0.049) 5.586 2.335 ( 0.603 0.075 1.067) 1.227 2.358 ( -2.498 -5.566 1.368) 6.253 2.705 ( 3.663 14.379 -3.762) 15.307 3.041 ( 3.055 0.137 0.458) 3.092 3.496 ( -2.042 -2.632 0.475) 3.365 3.533 ( 1.085 0.333 -0.222) 1.156 3.790 ( -0.354 -0.515 0.048) 0.627 4.195 ( -5.011 4.990 -0.183) 7.074 4.342 ( 6.415 2.700 0.168) 6.962 4.659 ( -3.030 -11.289 -0.095) 11.689======================= Grid point 417 (154/231) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.856 ( -2.953 6.544 -0.322) 7.186 2.074 ( 0.418 4.135 -0.233) 4.163 2.222 ( -2.769 -5.949 1.830) 6.812 2.348 ( -0.731 -1.414 -0.076) 1.594 2.795 ( -6.659 12.614 -3.516) 14.691 3.136 ( 4.604 0.721 1.814) 5.001 3.427 ( -2.956 -1.546 -0.157) 3.340 3.556 ( 1.674 -0.791 -0.344) 1.883 3.799 ( 1.418 -0.166 0.489) 1.509 4.166 ( -5.249 8.052 -0.359) 9.619 4.419 ( -0.520 -3.319 -0.012) 3.359 4.578 ( 7.945 -7.601 0.554) 11.010======================= Grid point 418 (155/231) =======================q-point: (-0.15 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.795 ( -7.433 0.252 0.073) 7.437 2.072 ( -2.357 0.047 -2.069) 3.137 2.203 ( 0.820 1.487 4.321) 4.643 2.301 ( -2.500 -1.514 0.531) 2.971 2.735 ( -10.468 8.303 -3.343) 13.773 3.155 ( -1.969 -2.536 -1.083) 3.388 3.398 ( 0.547 0.410 2.147) 2.253 3.563 ( 0.071 -0.692 -0.574) 0.901 3.828 ( 2.120 -0.524 -0.294) 2.203 4.171 ( -3.172 6.916 -0.146) 7.610 4.318 ( -4.953 -3.230 0.327) 5.922 4.731 ( 14.270 -4.472 -0.472) 14.962======================= Grid point 426 (156/231) =======================q-point: ( 0.46 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( -0.000 4.759 -10.134) 11.196 1.573 ( -0.000 3.299 -8.510) 9.127 1.945 ( -0.000 11.401 7.915) 13.879 2.114 ( -0.000 8.066 -4.226) 9.106 2.477 ( 0.000 6.115 6.285) 8.769 2.962 ( 0.000 7.655 5.680) 9.532 3.471 ( -0.000 0.590 -1.431) 1.548 3.734 ( 0.000 0.278 0.796) 0.843 3.753 ( 0.000 -0.669 1.730) 1.854 3.993 ( 0.000 -3.481 1.234) 3.693 4.247 ( 0.000 -7.544 0.115) 7.545 5.298 ( -0.000 -4.843 -7.567) 8.984======================= Grid point 427 (157/231) =======================q-point: ( 0.54 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( 1.412 4.310 -6.881) 8.242 1.713 ( 12.113 1.061 -7.995) 14.552 2.080 ( 0.211 11.822 6.392) 13.441 2.210 ( 1.996 8.675 -1.516) 9.030 2.518 ( -0.888 -0.940 5.747) 5.890 3.049 ( -0.795 7.165 2.468) 7.620 3.486 ( 1.176 0.880 -1.234) 1.918 3.638 ( -5.098 -1.730 2.059) 5.764 3.825 ( 2.622 -0.266 -0.569) 2.696 3.990 ( 5.709 -6.804 2.224) 9.156 4.220 ( -0.319 2.613 -0.697) 2.723 5.163 ( -6.210 -6.353 -5.786) 10.602======================= Grid point 428 (158/231) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.601 ( 6.474 6.046 -2.257) 9.141 1.902 ( 9.772 0.484 -4.216) 10.654 2.245 ( 2.881 9.235 4.054) 10.489 2.353 ( 6.765 8.663 -1.329) 11.072 2.473 ( -2.322 -4.920 4.748) 7.221 3.081 ( -2.547 4.802 -1.229) 5.572 3.514 ( 1.110 1.012 -0.872) 1.737 3.551 ( -2.889 -2.977 2.104) 4.651 3.825 ( -0.708 -0.872 -1.332) 1.743 4.071 ( 8.952 -5.151 1.541) 10.442 4.270 ( -0.470 7.836 0.185) 7.852 4.934 ( -9.739 -7.370 -3.560) 12.722======================= Grid point 429 (159/231) =======================q-point: ( 0.69 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 6.846 6.267 -0.304) 9.287 2.026 ( 3.984 2.627 -0.946) 4.865 2.335 ( 0.597 2.575 0.763) 2.751 2.357 ( -4.191 -6.934 1.808) 8.301 2.656 ( 14.097 9.304 0.805) 16.910 3.066 ( -3.272 4.237 -2.020) 5.721 3.490 ( -0.893 -3.358 1.113) 3.649 3.534 ( -0.065 0.897 -0.363) 0.970 3.798 ( -1.075 -0.163 -0.749) 1.320 4.185 ( 7.452 -1.850 0.664) 7.707 4.340 ( -0.516 6.569 0.387) 6.601 4.674 ( -9.683 -7.825 -1.513) 12.541======================= Grid point 430 (160/231) =======================q-point: ( 0.77 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.932 ( 2.852 4.891 -0.006) 5.662 2.099 ( 1.357 3.372 0.161) 3.639 2.205 ( -4.233 -7.610 0.196) 8.710 2.347 ( -0.248 -0.318 0.076) 0.410 2.959 ( 6.919 8.870 -0.113) 11.250 3.052 ( -0.331 1.445 -0.374) 1.529 3.466 ( 0.131 -0.378 0.153) 0.428 3.518 ( -1.204 -1.568 -0.075) 1.979 3.785 ( -0.126 0.019 -0.035) 0.132 4.290 ( 2.636 4.082 0.045) 4.859 4.380 ( 0.909 1.401 0.120) 1.674 4.457 ( -5.003 -7.880 -0.164) 9.336======================= Grid point 431 (161/231) =======================q-point: (-0.15 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.929 ( -6.218 -0.333 0.194) 6.229 2.097 ( -1.446 -0.874 -0.638) 1.806 2.167 ( 3.266 -0.138 1.498) 3.596 2.334 ( -0.973 0.112 0.421) 1.066 2.969 ( -8.481 4.387 -0.157) 9.550 3.112 ( 2.755 -3.059 -1.922) 4.543 3.438 ( -3.119 1.191 1.010) 3.488 3.527 ( 3.170 -0.579 -0.229) 3.230 3.791 ( 1.011 -0.474 -0.222) 1.138 4.286 ( -5.417 0.690 0.018) 5.461 4.364 ( -2.047 0.302 0.447) 2.117 4.477 ( 10.612 -1.209 -0.469) 10.691======================= Grid point 440 (162/231) =======================q-point: ( 0.54 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.481 ( -0.000 1.896 -7.779) 8.007 1.588 ( -0.000 2.612 -3.649) 4.487 2.190 ( -0.000 8.190 3.372) 8.857 2.278 ( -0.000 7.792 0.172) 7.794 2.526 ( 0.000 -3.847 6.487) 7.542 3.133 ( -0.000 6.215 0.066) 6.216 3.484 ( -0.000 1.398 -0.968) 1.700 3.713 ( 0.000 -5.442 2.699) 6.074 3.738 ( 0.000 -0.264 0.347) 0.436 3.871 ( 0.000 -5.507 -0.485) 5.529 4.291 ( -0.000 9.443 -0.093) 9.443 5.129 ( 0.000 -7.687 -4.929) 9.132======================= Grid point 441 (163/231) =======================q-point: ( 0.62 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.535 ( 5.043 3.975 -2.106) 6.758 1.704 ( 10.071 2.057 -1.806) 10.437 2.294 ( 3.259 6.022 1.646) 7.042 2.346 ( 0.561 4.370 -0.197) 4.410 2.481 ( -1.950 -5.207 5.416) 7.762 3.166 ( -1.769 4.539 -2.540) 5.494 3.505 ( 0.891 1.417 -0.475) 1.740 3.585 ( -4.429 -4.565 1.972) 6.659 3.818 ( 1.714 0.227 -1.025) 2.010 3.862 ( 7.217 -4.637 0.418) 8.588 4.386 ( -1.273 10.467 0.758) 10.571 4.985 ( -5.622 -7.552 -3.455) 10.029======================= Grid point 442 (164/231) =======================q-point: ( 0.69 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.691 ( 7.972 3.483 0.045) 8.700 1.918 ( 10.129 2.862 0.415) 10.534 2.360 ( -1.208 -1.411 1.151) 2.185 2.370 ( -2.123 -2.622 -1.335) 3.628 2.497 ( 9.956 2.832 3.534) 10.937 3.161 ( -2.518 4.331 -2.953) 5.815 3.482 ( -2.295 -3.944 0.581) 4.600 3.540 ( 0.591 1.262 0.631) 1.530 3.814 ( -0.717 0.618 -1.108) 1.457 3.997 ( 10.421 -2.384 0.506) 10.703 4.443 ( -2.601 6.285 0.696) 6.837 4.779 ( -9.385 -4.567 -1.802) 10.592======================= Grid point 443 (165/231) =======================q-point: (-0.23 -0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.854 ( 7.570 0.470 0.211) 7.587 2.073 ( 4.328 1.901 0.085) 4.728 2.237 ( -4.879 -4.247 -1.111) 6.563 2.349 ( -0.617 -1.157 -0.239) 1.333 2.765 ( 15.163 0.618 2.609) 15.398 3.150 ( -2.908 3.536 -0.949) 4.675 3.427 ( 0.257 -2.720 -0.159) 2.736 3.552 ( -1.081 0.832 0.352) 1.408 3.803 ( -1.166 0.926 -0.376) 1.536 4.163 ( 9.615 -0.431 0.307) 9.630 4.420 ( -2.495 -1.707 -0.058) 3.024 4.583 ( -10.749 2.505 -0.402) 11.044======================= Grid point 454 (166/231) =======================q-point: ( 0.62 0.62 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.533 ( -0.000 5.623 2.466) 6.140 1.636 ( -0.000 2.888 1.224) 3.137 2.294 ( -0.000 1.135 -1.271) 1.704 2.379 ( 0.000 1.193 0.983) 1.546 2.462 ( 0.000 -4.709 3.150) 5.666 3.207 ( -0.000 2.961 -4.410) 5.312 3.512 ( -0.000 1.487 0.313) 1.520 3.596 ( 0.000 -5.855 2.264) 6.278 3.729 ( 0.000 -0.584 -0.295) 0.654 3.825 ( -0.000 0.411 -1.464) 1.520 4.499 ( -0.000 7.462 0.972) 7.525 4.960 ( 0.000 -4.503 -2.414) 5.109======================= Grid point 455 (167/231) =======================q-point: (-0.31 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.628 ( 3.039 4.274 3.738) 6.440 1.783 ( 9.860 4.944 4.571) 11.940 2.305 ( 2.424 -3.978 -3.881) 6.063 2.372 ( -0.627 -1.996 1.554) 2.606 2.425 ( 1.050 -2.527 1.295) 3.027 3.208 ( -0.736 1.843 -4.682) 5.085 3.500 ( -3.271 -2.336 0.591) 4.063 3.545 ( 0.310 0.504 1.391) 1.512 3.811 ( 8.322 -0.819 -0.152) 8.363 3.828 ( -0.012 1.409 -1.008) 1.733 4.514 ( -1.930 -1.829 0.380) 2.686 4.900 ( -5.521 3.765 -0.872) 6.739======================= Grid point 456 (168/231) =======================q-point: (-0.23 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( 5.180 0.226 2.438) 5.729 2.006 ( 6.730 3.423 3.229) 8.212 2.234 ( -0.866 -5.878 -5.043) 7.793 2.340 ( -0.823 -2.458 0.368) 2.618 2.525 ( 11.493 -1.918 3.247) 12.096 3.191 ( -0.694 -0.375 -2.569) 2.688 3.426 ( -2.632 -0.978 -0.492) 2.851 3.564 ( 0.413 0.196 1.092) 1.184 3.832 ( -0.708 1.570 -0.475) 1.787 3.987 ( 10.637 1.241 0.140) 10.710 4.419 ( -2.623 -7.245 -0.105) 7.706 4.829 ( -10.049 8.719 -0.034) 13.304======================= Grid point 468 (169/231) =======================q-point: (-0.31 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( 0.000 2.928 4.637) 5.484 1.724 ( 0.000 7.915 9.848) 12.634 2.217 ( 0.000 -6.644 -4.583) 8.071 2.353 ( 0.000 -4.013 -0.572) 4.054 2.381 ( 0.000 -3.185 -0.041) 3.185 3.199 ( -0.000 -1.307 -5.081) 5.247 3.537 ( 0.000 0.169 1.243) 1.254 3.549 ( 0.000 0.687 0.977) 1.194 3.715 ( -0.000 -0.219 -0.854) 0.881 3.843 ( -0.000 1.899 -0.823) 2.070 4.476 ( 0.000 -8.346 0.211) 8.348 5.022 ( -0.000 9.877 -0.212) 9.879======================= Grid point 469 (170/231) =======================q-point: (-0.23 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( -1.062 1.295 5.176) 5.440 1.930 ( 7.976 3.678 5.955) 10.612 2.125 ( 1.053 -9.867 -5.174) 11.191 2.319 ( 1.306 -3.544 -0.921) 3.887 2.382 ( 3.080 -0.578 2.053) 3.747 3.153 ( 0.408 -5.484 -3.668) 6.610 3.495 ( -4.593 1.657 -0.109) 4.884 3.557 ( 0.199 -0.171 0.740) 0.785 3.817 ( 8.046 1.350 -0.202) 8.161 3.866 ( 1.380 3.098 -0.375) 3.412 4.371 ( -1.485 -9.052 0.247) 9.177 5.075 ( -6.128 10.936 -0.229) 12.538======================= Grid point 482 (171/231) =======================q-point: (-0.23 -0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.800 ( 0.000 1.465 3.775) 4.050 1.844 ( 0.000 -4.635 2.294) 5.172 1.988 ( 0.000 -11.958 -3.730) 12.526 2.268 ( 0.000 -1.790 1.992) 2.678 2.387 ( -0.000 3.776 2.315) 4.429 3.051 ( 0.000 -11.287 -3.257) 11.747 3.530 ( 0.000 -1.418 0.617) 1.547 3.634 ( -0.000 6.328 0.340) 6.337 3.711 ( -0.000 0.185 -0.570) 0.600 3.891 ( -0.000 3.619 -0.296) 3.631 4.300 ( 0.000 -7.435 0.258) 7.439 5.240 ( -0.000 10.947 -0.836) 10.979======================= Grid point 553 (172/231) =======================q-point: ( 0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( -0.000 -0.000 18.383) 18.383 0.587 ( 0.000 -0.000 18.383) 18.383 0.954 ( 0.000 -0.000 30.748) 30.748 1.882 ( -0.000 -0.000 -7.187) 7.187 1.882 ( 0.000 0.000 -7.187) 7.187 3.217 ( -0.000 0.000 -19.302) 19.302 3.535 ( -0.000 0.000 1.277) 1.277 3.535 ( 0.000 0.000 1.277) 1.277 3.675 ( 0.000 0.000 -0.178) 0.178 3.675 ( 0.000 0.000 -0.178) 0.178 4.505 ( 0.000 -0.000 8.111) 8.111 5.592 ( -0.000 0.000 -0.775) 0.775======================= Grid point 554 (173/231) =======================q-point: ( 0.31 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.626 ( 3.769 2.176 15.423) 16.026 0.762 ( 3.810 2.200 20.161) 20.636 1.274 ( 17.130 9.890 16.139) 25.529 1.858 ( 2.527 1.459 -6.322) 6.963 1.921 ( 2.956 1.707 -6.423) 7.273 2.906 ( -7.094 -4.096 -7.856) 11.349 3.500 ( -2.103 -1.214 0.828) 2.565 3.629 ( 5.366 3.098 1.928) 6.489 3.702 ( 1.252 0.723 0.184) 1.458 4.059 ( 11.504 6.642 -12.541) 18.268 4.669 ( 10.686 6.169 1.420) 12.420 5.485 ( -8.196 -4.732 -4.053) 10.295======================= Grid point 555 (174/231) =======================q-point: ( 0.38 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.831 ( 9.614 5.551 9.517) 14.622 0.910 ( 4.064 2.347 14.617) 15.352 1.676 ( 13.888 8.018 -7.766) 17.818 1.977 ( 3.495 2.018 -5.260) 6.630 2.020 ( 12.394 7.156 7.974) 16.383 2.830 ( 1.278 0.738 -5.982) 6.161 3.455 ( -1.690 -0.976 0.383) 1.989 3.727 ( 0.803 0.464 0.374) 1.000 3.759 ( 4.517 2.608 1.763) 5.506 4.124 ( -0.358 -0.206 -4.869) 4.887 4.822 ( -1.802 -1.040 7.382) 7.670 5.256 ( -6.471 -3.736 -13.413) 15.354======================= Grid point 556 (175/231) =======================q-point: ( 0.46 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.055 ( 5.998 3.463 5.289) 8.715 1.104 ( 11.318 6.534 4.735) 13.900 1.912 ( 10.407 6.008 -8.838) 14.917 2.049 ( 3.871 2.235 -3.447) 5.645 2.385 ( 13.767 7.948 6.650) 17.232 2.897 ( 5.198 3.001 -1.288) 6.138 3.431 ( -0.348 -0.201 0.026) 0.402 3.741 ( 0.269 0.155 0.391) 0.500 3.827 ( 0.889 0.513 0.075) 1.029 4.083 ( -1.047 -0.604 -2.855) 3.100 4.596 ( -16.941 -9.781 7.476) 20.941 5.168 ( 0.351 0.203 -10.026) 10.034======================= Grid point 557 (176/231) =======================q-point: ( 0.54 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.231 ( 8.413 4.857 -0.699) 9.740 1.366 ( 10.000 5.774 0.935) 11.585 2.120 ( 9.141 5.278 -3.626) 11.161 2.132 ( 3.823 2.207 -0.838) 4.493 2.627 ( 5.826 3.364 0.326) 6.736 3.029 ( 4.542 2.622 2.537) 5.826 3.441 ( 1.187 0.685 -0.344) 1.413 3.743 ( -0.193 -0.112 0.406) 0.463 3.807 ( -2.077 -1.199 -0.898) 2.561 4.094 ( 1.577 0.911 -2.426) 3.033 4.212 ( -14.161 -8.176 3.548) 16.732 5.132 ( -2.174 -1.255 -3.035) 3.939======================= Grid point 558 (177/231) =======================q-point: ( 0.62 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.435 ( 9.750 5.629 -4.642) 12.178 1.564 ( 7.213 4.165 -2.142) 8.600 2.211 ( 2.401 1.386 2.027) 3.434 2.300 ( 6.595 3.808 -1.264) 7.720 2.661 ( -2.672 -1.543 -1.667) 3.507 3.084 ( -0.080 -0.046 3.209) 3.211 3.480 ( 2.177 1.257 -0.765) 2.628 3.734 ( -0.669 -0.386 0.536) 0.940 3.745 ( -3.439 -1.986 0.231) 3.978 3.871 ( -9.098 -5.253 0.370) 10.512 4.294 ( 10.032 5.792 -0.315) 11.588 5.040 ( -5.167 -2.983 -0.219) 5.971======================= Grid point 559 (178/231) =======================q-point: ( 0.69 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.644 ( 9.770 5.641 -8.018) 13.841 1.690 ( 4.691 2.708 -4.123) 6.807 2.239 ( -1.193 -0.689 4.092) 4.318 2.398 ( 1.762 1.017 -0.819) 2.193 2.519 ( -7.680 -4.434 -2.169) 9.130 3.099 ( 0.802 0.463 6.022) 6.093 3.527 ( 1.918 1.107 -1.144) 2.492 3.628 ( -4.765 -2.751 -0.828) 5.564 3.717 ( -0.868 -0.501 0.791) 1.276 3.796 ( 0.302 0.174 1.214) 1.263 4.515 ( 6.446 3.722 -0.548) 7.464 4.924 ( -2.892 -1.670 0.944) 3.471======================= Grid point 560 (179/231) =======================q-point: (-0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.763 ( 2.977 1.719 -4.933) 6.013 1.818 ( 6.824 3.940 -8.780) 11.797 2.170 ( -6.163 -3.558 4.914) 8.648 2.351 ( -5.644 -3.259 -0.364) 6.528 2.386 ( -1.552 -0.896 -0.928) 2.018 3.144 ( -0.182 -0.105 6.106) 6.110 3.549 ( 0.099 0.057 -1.150) 1.156 3.562 ( 0.017 0.010 -1.627) 1.627 3.707 ( -0.183 -0.106 0.881) 0.906 3.832 ( 1.982 1.144 1.327) 2.645 4.480 ( -7.317 -4.225 -0.687) 8.477 5.015 ( 8.779 5.069 1.328) 10.224======================= Grid point 567 (180/231) =======================q-point: ( 0.31 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.731 ( 0.000 9.592 14.886) 17.709 0.885 ( 0.000 11.824 13.597) 18.019 1.296 ( 0.000 13.690 20.825) 24.922 1.782 ( -0.000 -2.056 -7.969) 8.230 1.932 ( -0.000 6.061 -6.814) 9.120 2.880 ( -0.000 -8.420 -8.944) 12.283 3.538 ( 0.000 -1.473 0.599) 1.590 3.569 ( -0.000 3.365 1.786) 3.810 3.675 ( -0.000 0.878 0.306) 0.930 4.026 ( -0.000 12.358 -10.131) 15.980 4.673 ( -0.000 9.607 2.693) 9.977 5.508 ( -0.000 -5.428 -4.650) 7.147======================= Grid point 568 (181/231) =======================q-point: ( 0.38 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.892 ( 0.837 13.412 9.185) 16.278 1.034 ( -2.151 11.506 16.432) 20.175 1.553 ( 6.684 10.996 -2.990) 13.211 1.851 ( 10.406 2.738 -0.575) 10.776 1.991 ( 2.531 6.750 -1.835) 7.439 2.794 ( 0.230 -0.947 -6.573) 6.644 3.508 ( -3.269 0.523 0.855) 3.419 3.620 ( 4.406 -1.737 0.261) 4.744 3.755 ( 4.076 3.053 1.616) 5.342 4.092 ( 1.528 1.092 -5.586) 5.894 4.792 ( 3.811 0.380 4.517) 5.922 5.350 ( -9.018 -2.784 -9.985) 13.739======================= Grid point 569 (182/231) =======================q-point: ( 0.46 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( 2.418 10.020 4.249) 11.149 1.165 ( -1.477 15.300 12.396) 19.747 1.754 ( 10.563 6.611 -9.458) 15.644 2.000 ( 4.267 3.986 -7.655) 9.628 2.254 ( 13.014 8.977 8.382) 17.894 2.828 ( 4.256 2.403 -2.620) 5.546 3.464 ( -2.566 1.143 0.457) 2.846 3.668 ( 3.887 -3.691 -0.015) 5.360 3.838 ( 1.310 2.457 0.641) 2.857 4.078 ( -0.474 -1.562 -2.957) 3.378 4.746 ( -7.089 -11.736 9.308) 16.572 5.168 ( -4.951 2.589 -12.663) 13.840======================= Grid point 570 (183/231) =======================q-point: ( 0.54 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.210 ( 2.643 8.644 2.690) 9.430 1.376 ( 2.530 16.006 4.975) 16.951 1.989 ( 10.785 6.093 -3.940) 12.999 2.094 ( 4.317 4.532 -5.099) 8.073 2.533 ( 8.622 3.897 1.259) 9.545 2.957 ( 6.622 2.691 1.475) 7.299 3.450 ( -0.804 1.704 0.106) 1.887 3.681 ( 2.336 -4.437 0.184) 5.018 3.852 ( -1.479 1.061 -0.706) 1.952 4.061 ( 1.402 0.528 -2.222) 2.680 4.431 ( -16.279 -8.953 3.702) 18.944 5.115 ( -0.368 -2.090 -4.085) 4.603======================= Grid point 571 (184/231) =======================q-point: ( 0.62 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 4.720 8.850 0.342) 10.035 1.575 ( 1.973 13.357 0.428) 13.508 2.197 ( 5.009 5.156 -0.227) 7.192 2.212 ( 6.571 5.120 -2.223) 8.622 2.639 ( 2.434 -1.592 -1.868) 3.457 3.065 ( 3.023 -0.330 1.663) 3.466 3.468 ( 0.733 1.921 -0.193) 2.065 3.662 ( 0.965 -5.317 0.566) 5.433 3.820 ( -2.308 0.454 -0.485) 2.402 4.060 ( -12.060 -0.571 -0.963) 12.111 4.194 ( 4.433 2.900 0.673) 5.340 5.051 ( -1.769 -6.172 0.061) 6.421======================= Grid point 572 (185/231) =======================q-point: ( 0.69 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.540 ( 5.334 7.453 -2.600) 9.527 1.718 ( 0.964 11.453 -3.040) 11.889 2.284 ( -0.535 4.208 2.611) 4.981 2.354 ( 4.522 2.175 -0.936) 5.104 2.576 ( -4.431 -4.345 -3.776) 7.265 3.100 ( 1.690 -0.313 4.020) 4.373 3.507 ( 1.479 1.596 -0.659) 2.274 3.605 ( -1.057 -5.982 0.096) 6.075 3.796 ( -0.465 0.295 0.808) 0.978 3.871 ( -9.445 4.889 -0.216) 10.638 4.398 ( 10.394 4.348 -0.400) 11.274 4.935 ( -3.002 -7.599 1.197) 8.258======================= Grid point 573 (186/231) =======================q-point: (-0.23 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.670 ( 4.043 3.897 -4.849) 7.419 1.834 ( 1.170 11.197 -5.714) 12.625 2.262 ( -5.335 -0.970 4.816) 7.253 2.388 ( -0.992 -1.568 -1.707) 2.521 2.440 ( -5.387 0.011 -1.772) 5.671 3.155 ( 1.714 0.894 5.910) 6.218 3.508 ( -0.179 -4.154 -0.988) 4.274 3.558 ( 0.310 0.352 -1.164) 1.255 3.809 ( -4.276 5.673 0.406) 7.116 3.818 ( 0.501 2.231 1.049) 2.516 4.519 ( -0.924 -2.869 -0.595) 3.073 4.890 ( 6.713 -2.395 1.162) 7.222======================= Grid point 581 (187/231) =======================q-point: ( 0.38 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( -0.000 13.961 8.239) 16.211 1.206 ( -0.000 13.184 5.105) 14.138 1.697 ( -0.000 16.891 0.358) 16.895 1.715 ( -0.000 -0.047 -3.846) 3.847 2.029 ( -0.000 6.923 0.680) 6.956 2.771 ( -0.000 1.179 -4.182) 4.345 3.500 ( 0.000 -1.805 -0.636) 1.914 3.670 ( 0.000 4.248 2.989) 5.194 3.702 ( 0.000 1.128 0.984) 1.497 4.070 ( -0.000 -0.440 -3.568) 3.595 4.753 ( 0.000 -6.204 6.182) 8.758 5.378 ( -0.000 -0.763 -12.270) 12.294======================= Grid point 582 (188/231) =======================q-point: ( 0.46 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.190 ( -1.512 11.503 1.135) 11.658 1.393 ( 2.167 14.772 7.585) 16.747 1.675 ( 0.650 6.967 -4.849) 8.513 1.918 ( 6.065 6.033 -11.482) 14.318 2.200 ( 7.385 10.763 9.617) 16.213 2.803 ( 1.565 4.086 -0.598) 4.416 3.498 ( 0.761 -1.233 -0.699) 1.609 3.625 ( -2.979 1.157 1.400) 3.489 3.814 ( 4.232 1.497 1.463) 4.721 4.052 ( 0.306 -1.765 -2.032) 2.709 4.682 ( 0.489 -14.153 7.809) 16.172 5.274 ( -6.775 1.904 -12.619) 14.449======================= Grid point 583 (189/231) =======================q-point: ( 0.54 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.282 ( 0.819 9.547 -1.185) 9.655 1.594 ( -2.135 18.584 9.959) 21.192 1.842 ( 11.431 5.981 -4.607) 13.699 2.027 ( 5.382 5.312 -9.665) 12.271 2.450 ( 6.744 6.030 3.703) 9.775 2.900 ( 3.943 4.351 2.442) 6.360 3.488 ( -1.016 0.896 -0.325) 1.393 3.611 ( 0.766 -1.822 0.715) 2.102 3.864 ( 0.631 0.056 -0.079) 0.638 4.042 ( 0.671 0.085 -1.648) 1.782 4.526 ( -4.687 -13.809 5.479) 15.578 5.133 ( -5.975 -0.393 -7.556) 9.641======================= Grid point 584 (190/231) =======================q-point: ( 0.62 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 2.837 10.329 0.387) 10.719 1.746 ( -2.816 15.132 5.404) 16.313 2.107 ( 10.461 7.169 -0.396) 12.688 2.168 ( 6.589 7.385 -6.611) 11.902 2.563 ( 3.170 -0.969 -0.123) 3.317 3.007 ( 3.445 0.952 1.329) 3.813 3.488 ( -0.513 1.734 -0.037) 1.809 3.603 ( 0.808 -3.252 0.672) 3.418 3.848 ( -1.475 -1.013 -0.595) 1.886 4.092 ( 3.784 3.910 -1.196) 5.571 4.305 ( -9.579 -5.236 1.556) 11.026 5.010 ( -2.744 -6.548 -1.535) 7.264======================= Grid point 585 (191/231) =======================q-point: ( 0.69 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.573 ( 2.419 10.506 0.622) 10.799 1.846 ( -1.870 11.488 0.958) 11.678 2.290 ( 5.307 3.568 -0.473) 6.412 2.347 ( 2.291 9.340 0.038) 9.617 2.558 ( 0.264 -3.429 -3.878) 5.183 3.055 ( 3.071 -1.076 1.360) 3.527 3.505 ( 0.518 1.664 -0.089) 1.745 3.570 ( -0.743 -4.068 0.287) 4.145 3.807 ( -1.143 -1.070 0.310) 1.596 4.097 ( -9.703 4.152 -0.836) 10.587 4.272 ( 7.993 4.016 0.033) 8.945 4.885 ( -1.810 -10.432 1.024) 10.637======================= Grid point 586 (192/231) =======================q-point: ( 0.77 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.695 ( 0.185 8.642 -0.822) 8.683 1.929 ( -0.644 9.966 -1.795) 10.147 2.345 ( -3.835 -3.121 3.498) 6.056 2.371 ( 0.670 -0.844 -1.116) 1.551 2.540 ( -3.253 8.218 -4.913) 10.112 3.129 ( 4.263 0.565 3.593) 5.604 3.486 ( -2.180 -3.848 -0.324) 4.435 3.548 ( 1.154 0.869 -0.788) 1.646 3.803 ( 0.889 -0.046 1.078) 1.398 4.002 ( -7.555 7.731 -0.437) 10.818 4.448 ( 6.739 0.692 -0.482) 6.791 4.763 ( 1.129 -9.825 1.355) 9.982======================= Grid point 595 (193/231) =======================q-point: ( 0.46 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( -0.000 8.961 -2.480) 9.297 1.426 ( -0.000 8.519 -7.888) 11.611 1.784 ( 0.000 6.699 7.209) 9.841 1.906 ( -0.000 10.717 -11.646) 15.827 2.288 ( 0.000 12.670 10.044) 16.168 2.847 ( -0.000 6.180 2.154) 6.545 3.467 ( -0.000 -0.710 -1.296) 1.478 3.727 ( 0.000 0.671 0.958) 1.170 3.751 ( 0.000 1.565 2.781) 3.191 4.026 ( 0.000 -1.609 -0.695) 1.753 4.540 ( 0.000 -16.692 5.632) 17.617 5.310 ( -0.000 0.618 -11.477) 11.493======================= Grid point 596 (194/231) =======================q-point: ( 0.54 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.350 ( -0.618 6.847 -6.374) 9.375 1.618 ( 13.201 6.251 -7.854) 16.584 1.868 ( -2.698 10.952 8.467) 14.104 2.006 ( 2.329 9.969 -6.183) 11.960 2.458 ( 2.368 8.112 5.852) 10.279 2.929 ( 0.609 6.438 3.811) 7.506 3.474 ( 1.445 -0.192 -1.331) 1.974 3.655 ( -4.690 0.412 1.729) 5.015 3.832 ( 3.022 -0.228 0.539) 3.078 4.026 ( 1.130 0.439 -0.030) 1.212 4.399 ( 1.339 -16.105 3.864) 16.616 5.218 ( -5.912 -1.186 -8.580) 10.487======================= Grid point 597 (195/231) =======================q-point: ( 0.62 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.445 ( 4.242 8.226 -2.867) 9.689 1.869 ( 9.082 1.418 -5.162) 10.543 2.014 ( 4.790 15.628 6.760) 17.688 2.144 ( 3.544 10.177 -3.715) 11.399 2.537 ( 0.119 0.529 2.721) 2.774 3.001 ( 0.212 3.631 1.859) 4.085 3.496 ( 1.083 0.533 -0.904) 1.508 3.596 ( -2.384 -1.049 1.482) 2.996 3.847 ( -0.064 -1.330 -0.531) 1.434 4.081 ( 2.518 4.357 -0.045) 5.032 4.296 ( 1.180 -10.535 2.142) 10.815 5.044 ( -7.884 -4.464 -4.501) 10.117======================= Grid point 598 (196/231) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( 5.024 9.510 -0.261) 10.759 1.959 ( 0.952 4.449 0.456) 4.572 2.253 ( 4.069 5.654 0.974) 7.034 2.368 ( 8.804 14.530 -1.578) 17.062 2.508 ( -0.688 -3.668 0.480) 3.763 3.019 ( -0.111 0.434 -0.194) 0.488 3.513 ( 0.362 0.983 -0.237) 1.074 3.553 ( -1.148 -2.523 0.667) 2.851 3.815 ( -1.169 -1.586 -0.336) 1.999 4.198 ( 4.321 6.218 0.010) 7.571 4.236 ( -1.410 -2.191 0.407) 2.636 4.843 ( -6.028 -8.858 -0.903) 10.753======================= Grid point 599 (197/231) =======================q-point: ( 0.77 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( 1.967 9.374 0.237) 9.581 2.017 ( 0.087 5.422 0.666) 5.464 2.339 ( 1.765 1.290 -0.058) 2.187 2.366 ( -3.857 -7.232 0.030) 8.196 2.673 ( 2.395 15.979 -2.628) 16.370 3.049 ( 4.519 -0.373 1.306) 4.719 3.497 ( -2.426 -2.574 -0.317) 3.551 3.532 ( 1.009 0.313 0.070) 1.058 3.792 ( 0.104 -0.689 0.450) 0.830 4.191 ( -5.278 5.212 -0.497) 7.434 4.342 ( 6.235 2.782 -0.115) 6.828 4.663 ( -2.352 -11.640 0.819) 11.904======================= Grid point 609 (198/231) =======================q-point: ( 0.54 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.396 ( -0.000 3.589 -10.123) 10.741 1.495 ( -0.000 5.016 -7.334) 8.885 2.017 ( -0.000 9.853 6.648) 11.886 2.084 ( -0.000 11.008 -1.840) 11.161 2.538 ( 0.000 5.582 5.918) 8.135 3.009 ( -0.000 6.842 3.842) 7.846 3.458 ( -0.000 0.641 -1.292) 1.443 3.740 ( 0.000 0.147 0.568) 0.587 3.769 ( 0.000 -0.929 1.548) 1.805 4.012 ( 0.000 -2.014 2.453) 3.174 4.248 ( 0.000 -10.349 0.042) 10.349 5.224 ( -0.000 -3.276 -7.393) 8.086======================= Grid point 610 (199/231) =======================q-point: ( 0.62 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( 3.544 5.444 -5.280) 8.371 1.642 ( 11.810 3.059 -6.182) 13.677 2.137 ( 0.924 9.918 5.164) 11.220 2.200 ( 1.416 9.739 -0.572) 9.858 2.571 ( -1.617 -0.299 4.948) 5.215 3.068 ( -1.422 4.911 1.271) 5.268 3.476 ( 1.243 1.074 -0.923) 1.884 3.655 ( -4.895 -1.578 1.310) 5.307 3.820 ( 1.958 -0.728 -0.447) 2.136 4.015 ( 5.697 -7.448 2.837) 9.796 4.212 ( 0.103 2.696 -0.870) 2.835 5.108 ( -5.672 -5.224 -5.123) 9.258======================= Grid point 611 (200/231) =======================q-point: ( 0.69 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( 7.459 6.800 -1.409) 10.191 1.866 ( 10.931 2.046 -2.980) 11.513 2.277 ( 1.494 7.237 2.310) 7.742 2.346 ( 6.919 8.920 -0.175) 11.290 2.517 ( -2.989 -3.722 4.325) 6.441 3.069 ( -2.782 3.356 -1.362) 4.567 3.507 ( 1.134 1.123 -0.479) 1.666 3.567 ( -2.975 -2.872 1.012) 4.257 3.814 ( -0.551 -1.112 -0.938) 1.556 4.086 ( 8.692 -5.798 1.426) 10.545 4.272 ( -0.440 8.396 0.066) 8.408 4.903 ( -8.925 -6.826 -2.656) 11.546======================= Grid point 623 (201/231) =======================q-point: ( 0.62 0.62 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( -0.000 5.110 -3.770) 6.350 1.561 ( -0.000 4.628 -1.828) 4.976 2.214 ( -0.000 6.322 1.654) 6.534 2.281 ( -0.000 8.035 0.556) 8.055 2.586 ( 0.000 -3.865 5.597) 6.802 3.128 ( -0.000 3.735 -1.143) 3.906 3.477 ( -0.000 1.767 -0.450) 1.823 3.734 ( 0.000 -4.410 1.578) 4.684 3.740 ( 0.000 -0.442 0.035) 0.443 3.870 ( 0.000 -7.852 0.108) 7.853 4.290 ( -0.000 10.483 0.033) 10.483 5.083 ( 0.000 -6.649 -4.183) 7.856======================= Grid point 624 (202/231) =======================q-point: (-0.31 -0.38 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.525 ( 4.998 6.301 0.281) 8.048 1.699 ( 9.678 4.496 0.786) 10.701 2.300 ( 4.034 3.706 -0.537) 5.505 2.347 ( -0.316 4.767 0.418) 4.796 2.532 ( -1.902 -5.887 4.965) 7.933 3.137 ( -1.576 2.979 -3.468) 4.836 3.503 ( 0.758 1.749 0.071) 1.908 3.600 ( -4.537 -4.327 1.016) 6.351 3.806 ( 0.714 0.145 -1.174) 1.381 3.867 ( 8.454 -5.330 0.532) 10.008 4.393 ( -1.336 10.903 0.654) 11.004 4.955 ( -5.327 -6.739 -2.677) 8.997======================= Grid point 637 (203/231) =======================q-point: (-0.31 -0.31 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( -0.000 9.013 5.845) 10.743 1.656 ( -0.000 4.330 2.830) 5.172 2.273 ( -0.000 -0.280 -2.840) 2.854 2.389 ( -0.000 1.861 0.953) 2.091 2.493 ( 0.000 -7.394 3.049) 7.998 3.157 ( -0.000 1.988 -5.642) 5.982 3.518 ( -0.000 1.933 0.798) 2.091 3.615 ( 0.000 -5.959 1.679) 6.191 3.724 ( -0.000 -0.814 -0.583) 1.002 3.810 ( -0.000 0.566 -1.513) 1.615 4.508 ( -0.000 7.331 0.845) 7.379 4.938 ( 0.000 -3.498 -1.910) 3.986======================= Grid point 736 (204/231) =======================q-point: ( 0.31 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( -0.000 0.000 16.041) 16.041 0.756 ( 0.000 0.000 16.041) 16.041 1.242 ( 0.000 -0.000 27.874) 27.874 1.806 ( -0.000 -0.000 -8.102) 8.102 1.806 ( 0.000 -0.000 -8.102) 8.102 3.022 ( -0.000 0.000 -20.085) 20.085 3.548 ( 0.000 -0.000 1.231) 1.231 3.548 ( 0.000 0.000 1.231) 1.231 3.673 ( -0.000 0.000 -0.221) 0.221 3.673 ( 0.000 0.000 -0.221) 0.221 4.578 ( 0.000 -0.000 6.515) 6.515 5.585 ( -0.000 0.000 -0.767) 0.767======================= Grid point 737 (205/231) =======================q-point: ( 0.38 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( 2.073 1.197 15.068) 15.257 0.953 ( 5.393 3.114 18.267) 19.300 1.395 ( 5.946 3.433 7.439) 10.123 1.822 ( 6.859 3.960 0.116) 7.920 1.850 ( 3.458 1.996 -7.883) 8.837 2.813 ( -5.192 -2.998 -10.719) 12.282 3.509 ( -2.305 -1.331 1.061) 2.865 3.643 ( 5.680 3.279 0.903) 6.621 3.702 ( 1.398 0.807 -0.119) 1.619 3.953 ( 13.033 7.525 -8.638) 17.352 4.692 ( 8.147 4.704 2.821) 9.821 5.455 ( -10.365 -5.984 -2.206) 12.170======================= Grid point 738 (206/231) =======================q-point: ( 0.46 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.935 ( 7.298 4.213 11.399) 14.175 1.067 ( -0.080 -0.046 17.013) 17.013 1.577 ( 11.488 6.633 -11.352) 17.459 1.916 ( 4.299 2.482 -7.180) 8.729 2.107 ( 13.934 8.045 8.460) 18.178 2.767 ( 2.957 1.707 -6.529) 7.368 3.461 ( -1.877 -1.084 0.806) 2.312 3.729 ( 0.883 0.510 -0.016) 1.020 3.769 ( 4.173 2.409 0.095) 4.819 4.078 ( 1.198 0.692 -4.222) 4.443 4.894 ( 4.293 2.479 6.807) 8.421 5.141 ( -12.337 -7.123 -9.492) 17.118======================= Grid point 739 (207/231) =======================q-point: ( 0.54 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.126 ( 2.472 1.427 8.687) 9.144 1.164 ( 9.204 5.314 7.356) 12.926 1.837 ( 12.484 7.207 -6.129) 15.664 2.004 ( 5.097 2.943 -5.660) 8.165 2.431 ( 11.181 6.455 2.429) 13.137 2.882 ( 7.439 4.295 -1.631) 8.743 3.434 ( -0.550 -0.318 0.610) 0.881 3.743 ( 0.327 0.189 0.012) 0.378 3.821 ( 0.503 0.290 -1.234) 1.363 4.057 ( -0.771 -0.445 -2.410) 2.569 4.650 ( -19.067 -11.008 2.799) 22.194 5.100 ( 3.508 2.026 -2.935) 5.002======================= Grid point 740 (208/231) =======================q-point: ( 0.62 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( 5.871 3.390 3.969) 7.856 1.387 ( 8.088 4.670 3.428) 9.949 2.091 ( 10.266 5.927 -2.265) 12.068 2.113 ( 5.407 3.122 -3.017) 6.935 2.620 ( 4.928 2.845 -1.963) 6.020 3.043 ( 5.163 2.981 0.393) 5.974 3.441 ( 0.925 0.534 0.322) 1.116 3.745 ( -0.109 -0.063 0.086) 0.152 3.796 ( -1.805 -1.042 -1.239) 2.424 4.068 ( 1.185 0.684 -2.860) 3.171 4.238 ( -13.785 -7.959 1.717) 16.010 5.124 ( -1.410 -0.814 1.546) 2.245======================= Grid point 741 (209/231) =======================q-point: ( 0.69 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( 7.318 4.225 -0.641) 8.475 1.553 ( 5.708 3.296 -0.164) 6.593 2.222 ( 3.867 2.233 0.197) 4.470 2.289 ( 6.912 3.990 -0.973) 8.040 2.633 ( -3.061 -1.767 -3.944) 5.296 3.111 ( 1.296 0.748 2.299) 2.743 3.475 ( 1.876 1.083 -0.167) 2.173 3.738 ( -0.535 -0.309 0.272) 0.675 3.744 ( -3.214 -1.855 -0.490) 3.743 3.872 ( -8.586 -4.957 -0.178) 9.916 4.291 ( 9.775 5.644 -0.182) 11.289 5.050 ( -5.190 -2.996 2.335) 6.432======================= Grid point 750 (210/231) =======================q-point: ( 0.38 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( 0.000 7.213 15.607) 17.193 0.998 ( 0.000 9.448 9.026) 13.067 1.466 ( 0.000 6.724 12.263) 13.986 1.712 ( -0.000 -1.295 -5.890) 6.030 1.876 ( -0.000 7.723 -3.439) 8.454 2.780 ( -0.000 -5.157 -10.856) 12.019 3.541 ( 0.000 -1.980 -0.020) 1.980 3.588 ( -0.000 3.983 2.189) 4.545 3.679 ( -0.000 1.246 0.643) 1.402 3.944 ( -0.000 13.559 -6.625) 15.091 4.701 ( -0.000 8.007 2.805) 8.484 5.471 ( 0.000 -9.000 -3.025) 9.495======================= Grid point 751 (211/231) =======================q-point: ( 0.46 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( -0.471 9.446 10.303) 13.985 1.186 ( 2.269 8.487 14.279) 16.765 1.486 ( -0.296 7.468 -9.087) 11.766 1.814 ( 7.643 1.717 -6.741) 10.334 2.024 ( 7.788 9.851 7.016) 14.385 2.728 ( 0.892 1.493 -6.564) 6.791 3.516 ( -2.909 0.025 0.853) 3.031 3.620 ( 3.527 -1.278 -0.231) 3.758 3.770 ( 3.799 3.373 1.334) 5.252 4.045 ( 2.141 3.080 -3.921) 5.427 4.835 ( 5.417 4.229 4.089) 7.997 5.266 ( -10.390 -8.146 -7.044) 14.964======================= Grid point 752 (212/231) =======================q-point: ( 0.54 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.121 ( 2.469 6.449 5.201) 8.645 1.292 ( -3.804 13.241 12.641) 18.697 1.674 ( 12.312 8.645 -6.391) 16.345 1.918 ( 5.797 2.826 -8.719) 10.845 2.317 ( 10.483 8.092 4.115) 13.867 2.804 ( 5.366 4.905 -2.141) 7.578 3.470 ( -2.680 0.888 0.846) 2.947 3.664 ( 3.936 -3.469 -0.778) 5.304 3.841 ( 0.547 2.489 -0.108) 2.551 4.053 ( -0.351 -1.023 -2.007) 2.280 4.830 ( -10.637 -13.696 6.721) 18.598 5.061 ( -0.146 4.573 -7.797) 9.040======================= Grid point 753 (213/231) =======================q-point: ( 0.62 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 3.057 6.477 4.101) 8.253 1.443 ( -0.629 15.191 8.344) 17.343 1.960 ( 11.721 7.412 -1.780) 13.982 2.034 ( 6.605 4.096 -6.878) 10.378 2.533 ( 6.952 3.486 -1.369) 7.897 2.964 ( 6.796 3.734 -0.019) 7.754 3.453 ( -0.911 1.485 0.638) 1.855 3.679 ( 2.481 -4.138 -0.599) 4.862 3.845 ( -1.729 1.235 -0.780) 2.264 4.042 ( 1.262 0.762 -1.636) 2.203 4.450 ( -17.260 -8.736 -0.036) 19.345 5.103 ( 1.812 -2.486 1.605) 3.470======================= Grid point 754 (214/231) =======================q-point: ( 0.69 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.386 ( 3.413 7.817 2.973) 9.032 1.594 ( -0.596 12.494 3.504) 12.990 2.179 ( 5.835 5.630 -3.505) 8.834 2.199 ( 8.186 5.627 -0.270) 9.937 2.613 ( 1.555 -1.719 -3.519) 4.214 3.073 ( 3.745 0.112 0.150) 3.750 3.469 ( 0.497 1.775 0.398) 1.886 3.663 ( 1.042 -5.019 -0.370) 5.139 3.818 ( -1.923 0.773 0.036) 2.073 4.042 ( -10.259 0.413 -2.514) 10.571 4.203 ( 2.767 2.039 0.987) 3.576 5.067 ( -1.412 -6.631 3.094) 7.452======================= Grid point 764 (215/231) =======================q-point: ( 0.46 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( 0.000 8.879 10.162) 13.494 1.216 ( -0.000 9.506 -3.187) 10.026 1.631 ( -0.000 10.608 -12.046) 16.051 1.709 ( 0.000 2.824 2.848) 4.011 2.084 ( 0.000 10.997 8.400) 13.838 2.729 ( -0.000 4.301 -4.102) 5.944 3.492 ( 0.000 -2.069 -0.996) 2.296 3.702 ( 0.000 4.341 3.457) 5.549 3.712 ( 0.000 1.174 1.000) 1.542 4.043 ( -0.000 1.022 -1.927) 2.181 4.817 ( 0.000 -3.642 6.823) 7.734 5.260 ( -0.000 -4.127 -11.519) 12.236======================= Grid point 765 (216/231) =======================q-point: ( 0.54 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( -1.594 6.881 -0.833) 7.112 1.432 ( 9.673 9.330 -0.011) 13.440 1.653 ( -2.845 13.045 -0.833) 13.378 1.826 ( 4.651 4.741 -5.258) 8.471 2.284 ( 5.689 10.527 7.005) 13.866 2.795 ( 1.934 6.985 -0.877) 7.301 3.490 ( 1.337 -1.711 -0.954) 2.372 3.639 ( -3.853 1.544 1.503) 4.415 3.827 ( 3.488 1.287 1.212) 3.910 4.039 ( 0.086 -1.162 -0.651) 1.334 4.763 ( 0.829 -15.950 8.512) 18.098 5.153 ( -5.827 3.503 -11.891) 13.698======================= Grid point 766 (217/231) =======================q-point: ( 0.62 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( 2.755 7.571 -0.548) 8.075 1.690 ( -0.283 17.815 8.189) 19.609 1.798 ( 11.168 4.835 -4.558) 12.996 1.949 ( 5.365 7.038 -5.048) 10.189 2.475 ( 4.453 5.730 1.374) 7.385 2.916 ( 3.740 5.730 0.838) 6.893 3.486 ( -0.386 0.271 -0.123) 0.488 3.616 ( 0.054 -1.029 0.237) 1.057 3.863 ( 0.170 -0.064 -0.040) 0.186 4.030 ( 0.403 0.326 -0.588) 0.784 4.567 ( -6.773 -14.385 2.400) 16.079 5.078 ( -2.519 -0.206 -3.135) 4.027======================= Grid point 767 (218/231) =======================q-point: ( 0.69 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( 3.950 9.243 1.493) 10.162 1.807 ( -4.595 12.945 6.754) 15.307 2.085 ( 12.313 9.143 -6.588) 16.691 2.122 ( 6.970 7.364 0.163) 10.141 2.556 ( 1.696 -0.346 -1.314) 2.173 3.012 ( 2.975 1.073 -0.274) 3.175 3.489 ( -0.308 1.469 0.422) 1.559 3.605 ( 0.602 -2.797 -0.396) 2.888 3.844 ( -1.343 -0.943 -0.030) 1.641 4.083 ( 3.387 4.232 -0.600) 5.454 4.310 ( -10.173 -4.965 -0.553) 11.333 5.011 ( -0.901 -7.479 1.833) 7.753======================= Grid point 778 (219/231) =======================q-point: ( 0.54 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.290 ( -0.000 3.466 -5.912) 6.853 1.338 ( -0.000 7.600 -9.570) 12.221 1.819 ( -0.000 14.186 -5.644) 15.268 1.862 ( 0.000 7.658 8.275) 11.275 2.376 ( -0.000 11.321 7.503) 13.581 2.861 ( -0.000 8.725 0.931) 8.774 3.454 ( -0.000 -0.794 -1.294) 1.518 3.735 ( 0.000 0.574 0.731) 0.930 3.778 ( 0.000 0.989 2.798) 2.967 4.026 ( 0.000 -1.060 0.593) 1.214 4.597 ( 0.000 -19.125 5.793) 19.983 5.200 ( -0.000 2.658 -10.426) 10.760======================= Grid point 779 (220/231) =======================q-point: ( 0.62 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( 1.544 5.922 -5.590) 8.289 1.532 ( 13.894 5.336 -9.338) 17.570 1.945 ( -1.592 12.823 4.781) 13.777 1.974 ( 1.554 10.072 1.706) 10.333 2.507 ( 0.777 7.378 3.975) 8.417 2.956 ( 0.327 7.439 1.791) 7.658 3.462 ( 1.573 -0.176 -1.085) 1.919 3.669 ( -4.714 0.312 1.277) 4.894 3.838 ( 2.409 -0.680 0.669) 2.591 4.030 ( 0.519 1.137 0.870) 1.523 4.433 ( 1.550 -18.260 2.930) 18.558 5.143 ( -4.704 0.167 -6.340) 7.897======================= Grid point 792 (221/231) =======================q-point: (-0.38 -0.38 -0.69)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( -0.000 4.455 -7.875) 9.048 1.432 ( -0.000 7.091 -5.614) 9.044 2.074 ( -0.000 8.095 4.992) 9.511 2.078 ( -0.000 12.144 0.408) 12.151 2.589 ( 0.000 5.346 4.259) 6.835 3.037 ( -0.000 6.402 1.743) 6.635 3.447 ( -0.000 0.809 -0.901) 1.211 3.744 ( 0.000 0.004 0.255) 0.255 3.783 ( 0.000 -1.506 1.363) 2.031 4.039 ( 0.000 -0.200 3.003) 3.010 4.247 ( 0.000 -13.477 -0.387) 13.482 5.160 ( -0.000 -2.026 -5.382) 5.751======================= Grid point 920 (222/231) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 0.000 -0.000 11.885) 11.885 0.895 ( 0.000 0.000 11.885) 11.885 1.490 ( 0.000 -0.000 21.916) 21.916 1.730 ( -0.000 0.000 -7.152) 7.152 1.730 ( 0.000 0.000 -7.152) 7.152 2.835 ( -0.000 0.000 -17.352) 17.352 3.559 ( -0.000 -0.000 0.902) 0.902 3.559 ( 0.000 -0.000 0.902) 0.902 3.671 ( -0.000 0.000 -0.199) 0.199 3.671 ( 0.000 -0.000 -0.199) 0.199 4.631 ( 0.000 -0.000 4.175) 4.175 5.578 ( -0.000 0.000 -0.568) 0.568======================= Grid point 921 (223/231) =======================q-point: ( 0.46 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.915 ( 1.744 1.007 12.692) 12.851 1.103 ( 9.931 5.734 10.838) 15.779 1.421 ( -6.472 -3.737 0.004) 7.473 1.771 ( 3.461 1.998 -7.929) 8.879 1.861 ( 11.136 6.429 6.244) 14.294 2.709 ( -2.624 -1.515 -9.455) 9.929 3.520 ( -2.381 -1.375 1.093) 2.959 3.645 ( 5.627 3.249 -0.635) 6.529 3.699 ( 1.475 0.852 -0.429) 1.757 3.893 ( 12.340 7.125 -3.798) 14.747 4.717 ( 6.784 3.917 2.040) 8.095 5.440 ( -11.218 -6.477 -0.878) 12.983======================= Grid point 922 (224/231) =======================q-point: ( 0.54 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.049 ( 5.999 3.463 11.469) 13.399 1.224 ( -4.235 -2.445 12.963) 13.855 1.476 ( 14.153 8.171 -7.392) 17.936 1.840 ( 4.712 2.721 -8.158) 9.806 2.167 ( 12.589 7.268 2.961) 14.835 2.713 ( 4.587 2.648 -3.878) 6.564 3.471 ( -1.958 -1.130 1.062) 2.498 3.727 ( 0.953 0.550 -0.424) 1.180 3.760 ( 3.912 2.258 -1.814) 4.868 4.045 ( 2.001 1.155 -2.336) 3.286 4.931 ( 9.297 5.368 -1.027) 10.784 5.093 ( -17.285 -9.979 1.400) 20.007======================= Grid point 923 (225/231) =======================q-point: ( 0.62 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( 0.933 0.538 8.956) 9.020 1.245 ( 7.482 4.320 9.061) 12.520 1.799 ( 13.608 7.857 -1.302) 15.767 1.940 ( 6.117 3.532 -7.387) 10.221 2.428 ( 9.679 5.588 -2.959) 11.561 2.869 ( 8.426 4.865 -0.952) 9.776 3.443 ( -0.668 -0.385 1.053) 1.305 3.741 ( 0.406 0.235 -0.383) 0.606 3.804 ( 0.505 0.291 -2.248) 2.322 4.037 ( -0.693 -0.400 -1.660) 1.843 4.645 ( -18.804 -10.856 -3.428) 21.982 5.117 ( 4.002 2.311 5.885) 7.483======================= Grid point 934 (226/231) =======================q-point: ( 0.46 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 0.000 7.972 13.610) 15.773 1.050 ( -0.000 6.296 1.012) 6.377 1.509 ( -0.000 -2.445 -3.070) 3.925 1.678 ( -0.000 0.700 -0.494) 0.857 1.882 ( -0.000 11.093 3.805) 11.727 2.684 ( -0.000 -2.014 -7.731) 7.989 3.538 ( 0.000 -2.410 -0.562) 2.475 3.611 ( -0.000 4.881 2.314) 5.402 3.687 ( -0.000 1.537 0.773) 1.721 3.895 ( -0.000 13.437 -3.455) 13.874 4.723 ( -0.000 7.259 1.498) 7.412 5.448 ( 0.000 -11.416 -1.689) 11.540======================= Grid point 935 (227/231) =======================q-point: ( 0.54 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( 0.069 5.816 5.743) 8.174 1.301 ( 10.731 6.743 8.328) 15.165 1.400 ( -5.821 6.267 -7.367) 11.289 1.752 ( 4.413 1.913 -4.305) 6.455 2.085 ( 7.545 10.856 3.901) 13.784 2.677 ( 1.707 3.238 -3.072) 4.779 3.523 ( -1.699 -0.862 0.377) 1.942 3.618 ( 1.625 -0.125 -0.185) 1.640 3.780 ( 2.947 3.845 0.525) 4.873 4.018 ( 2.450 4.161 -1.404) 5.029 4.866 ( 6.015 8.202 1.790) 10.327 5.217 ( -10.145 -13.671 -2.709) 17.238======================= Grid point 936 (228/231) =======================q-point: ( 0.62 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( 3.522 2.869 4.088) 6.112 1.395 ( -2.883 13.003 7.514) 15.292 1.641 ( 13.849 8.737 0.046) 16.374 1.839 ( 5.355 2.893 -6.459) 8.875 2.329 ( 7.876 8.447 -1.808) 11.690 2.791 ( 5.949 5.960 -0.348) 8.428 3.480 ( -2.570 0.604 1.025) 2.832 3.653 ( 3.770 -3.099 -1.316) 5.054 3.837 ( -0.156 2.941 -0.750) 3.039 4.039 ( -0.563 -0.637 -0.744) 1.130 4.838 ( -16.165 -10.813 -5.395) 20.183 5.055 ( 6.687 1.143 6.699) 9.535======================= Grid point 948 (229/231) =======================q-point: ( 0.54 0.54 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.152 ( -0.000 7.076 -9.198) 11.604 1.251 ( 0.000 0.772 7.145) 7.187 1.501 ( -0.000 12.747 -11.996) 17.505 1.762 ( 0.000 4.969 7.272) 8.808 2.156 ( -0.000 12.625 5.009) 13.582 2.700 ( -0.000 5.952 -1.210) 6.074 3.482 ( 0.000 -2.226 -1.131) 2.497 3.721 ( -0.000 1.158 0.782) 1.397 3.735 ( 0.000 4.410 3.140) 5.414 4.033 ( -0.000 2.071 0.071) 2.072 4.884 ( 0.000 1.674 6.669) 6.876 5.156 ( -0.000 -10.383 -9.484) 14.063======================= Grid point 1105 (230/231) =======================q-point: ( 0.46 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.979 ( -0.000 -0.000 4.662) 4.662 0.979 ( 0.000 -0.000 4.662) 4.662 1.649 ( 0.000 -0.000 9.212) 9.212 1.677 ( -0.000 0.000 -3.089) 3.089 1.677 ( 0.000 0.000 -3.089) 3.089 2.705 ( -0.000 0.000 -7.705) 7.705 3.565 ( -0.000 0.000 0.334) 0.334 3.565 ( 0.000 0.000 0.334) 0.334 3.670 ( -0.000 0.000 -0.083) 0.083 3.670 ( 0.000 0.000 -0.083) 0.083 4.658 ( 0.000 -0.000 1.435) 1.435 5.574 ( -0.000 0.000 -0.210) 0.210======================= Grid point 1106 (231/231) =======================q-point: ( 0.54 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 4.63e-04 4.63e-04 1.10e-04 4.65e-08 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( 2.876 1.661 7.468) 8.174 1.130 ( 10.577 6.106 -5.473) 13.383 1.449 ( -8.503 -4.909 6.400) 11.720 1.704 ( 2.551 1.473 -5.326) 6.086 1.904 ( 10.892 6.289 1.055) 12.621 2.650 ( -0.972 -0.561 -1.571) 1.931 3.530 ( -2.313 -1.335 0.926) 2.827 3.632 ( 5.070 2.927 -1.893) 6.153 3.694 ( 1.461 0.844 -0.677) 1.818 3.876 ( 11.676 6.741 0.291) 13.486 4.729 ( 6.242 3.604 0.345) 7.215 5.438 ( -11.032 -6.369 0.394) 12.744=================== 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 3/26364 10.0 310.318 310.318 499.373 0.000 -0.000 0.000 3/26364 20.0 83.901 83.901 70.307 0.000 -0.000 0.000 3/26364 30.0 40.476 40.476 28.384 0.000 -0.000 0.000 3/26364 40.0 25.608 25.608 16.773 0.000 -0.000 0.000 3/26364 50.0 18.684 18.684 11.805 0.000 -0.000 0.000 3/26364 60.0 14.800 14.800 9.132 0.000 -0.000 0.000 3/26364 70.0 12.329 12.329 7.477 0.000 -0.000 0.000 3/26364 80.0 10.612 10.612 6.352 0.000 -0.000 0.000 3/26364 90.0 9.342 9.342 5.535 0.000 -0.000 0.000 3/26364 100.0 8.360 8.360 4.913 0.000 -0.000 0.000 3/26364 110.0 7.575 7.575 4.423 0.000 -0.000 0.000 3/26364 120.0 6.930 6.930 4.025 0.000 -0.000 0.000 3/26364 130.0 6.391 6.391 3.695 0.000 -0.000 0.000 3/26364 140.0 5.931 5.931 3.417 0.000 -0.000 0.000 3/26364 150.0 5.535 5.535 3.179 0.000 -0.000 0.000 3/26364 160.0 5.190 5.190 2.973 0.000 -0.000 0.000 3/26364 170.0 4.886 4.886 2.792 0.000 -0.000 0.000 3/26364 180.0 4.617 4.617 2.633 0.000 -0.000 0.000 3/26364 190.0 4.376 4.376 2.491 0.000 -0.000 0.000 3/26364 200.0 4.159 4.159 2.364 0.000 -0.000 0.000 3/26364 210.0 3.963 3.963 2.249 0.000 -0.000 0.000 3/26364 220.0 3.784 3.784 2.146 0.000 -0.000 0.000 3/26364 230.0 3.622 3.622 2.051 0.000 -0.000 0.000 3/26364 240.0 3.472 3.472 1.965 0.000 -0.000 0.000 3/26364 250.0 3.335 3.335 1.885 0.000 -0.000 0.000 3/26364 260.0 3.208 3.208 1.812 0.000 -0.000 0.000 3/26364 270.0 3.091 3.091 1.744 0.000 -0.000 0.000 3/26364 280.0 2.982 2.982 1.682 0.000 -0.000 0.000 3/26364 290.0 2.880 2.880 1.623 0.000 -0.000 0.000 3/26364 300.0 2.785 2.785 1.569 0.000 -0.000 0.000 3/26364 310.0 2.696 2.696 1.518 0.000 -0.000 0.000 3/26364 320.0 2.613 2.613 1.471 0.000 -0.000 0.000 3/26364 330.0 2.535 2.535 1.426 0.000 -0.000 0.000 3/26364 340.0 2.461 2.461 1.384 0.000 -0.000 0.000 3/26364 350.0 2.391 2.391 1.344 0.000 -0.000 0.000 3/26364 360.0 2.326 2.326 1.307 0.000 -0.000 0.000 3/26364 370.0 2.264 2.264 1.271 0.000 -0.000 0.000 3/26364 380.0 2.205 2.205 1.238 0.000 -0.000 0.000 3/26364 390.0 2.149 2.149 1.206 0.000 -0.000 0.000 3/26364 400.0 2.095 2.095 1.176 0.000 -0.000 0.000 3/26364 410.0 2.045 2.045 1.147 0.000 -0.000 0.000 3/26364 420.0 1.997 1.997 1.120 0.000 -0.000 0.000 3/26364 430.0 1.951 1.951 1.094 0.000 -0.000 0.000 3/26364 440.0 1.907 1.907 1.069 0.000 -0.000 0.000 3/26364 450.0 1.865 1.865 1.045 0.000 -0.000 0.000 3/26364 460.0 1.825 1.825 1.023 0.000 -0.000 0.000 3/26364 470.0 1.786 1.786 1.001 0.000 -0.000 0.000 3/26364 480.0 1.749 1.749 0.980 0.000 -0.000 0.000 3/26364 490.0 1.714 1.714 0.960 0.000 -0.000 0.000 3/26364 500.0 1.680 1.680 0.941 0.000 -0.000 0.000 3/26364 510.0 1.647 1.647 0.922 0.000 -0.000 0.000 3/26364 520.0 1.616 1.616 0.905 0.000 -0.000 0.000 3/26364 530.0 1.586 1.586 0.888 0.000 -0.000 0.000 3/26364 540.0 1.557 1.557 0.871 0.000 -0.000 0.000 3/26364 550.0 1.529 1.529 0.855 0.000 -0.000 0.000 3/26364 560.0 1.502 1.502 0.840 0.000 -0.000 0.000 3/26364 570.0 1.475 1.475 0.825 0.000 -0.000 0.000 3/26364 580.0 1.450 1.450 0.811 0.000 -0.000 0.000 3/26364 590.0 1.426 1.426 0.797 0.000 -0.000 0.000 3/26364 600.0 1.402 1.402 0.784 0.000 -0.000 0.000 3/26364 610.0 1.379 1.379 0.771 0.000 -0.000 0.000 3/26364 620.0 1.357 1.357 0.759 0.000 -0.000 0.000 3/26364 630.0 1.336 1.336 0.747 0.000 -0.000 0.000 3/26364 640.0 1.315 1.315 0.735 0.000 -0.000 0.000 3/26364 650.0 1.295 1.295 0.724 0.000 -0.000 0.000 3/26364 660.0 1.276 1.276 0.713 0.000 -0.000 0.000 3/26364 670.0 1.257 1.257 0.702 0.000 -0.000 0.000 3/26364 680.0 1.238 1.238 0.692 0.000 -0.000 0.000 3/26364 690.0 1.221 1.221 0.682 0.000 -0.000 0.000 3/26364 700.0 1.203 1.203 0.672 0.000 -0.000 0.000 3/26364 710.0 1.186 1.186 0.663 0.000 -0.000 0.000 3/26364 720.0 1.170 1.170 0.654 0.000 -0.000 0.000 3/26364 730.0 1.154 1.154 0.645 0.000 -0.000 0.000 3/26364 740.0 1.139 1.139 0.636 0.000 -0.000 0.000 3/26364 750.0 1.124 1.124 0.628 0.000 -0.000 0.000 3/26364 760.0 1.109 1.109 0.619 0.000 -0.000 0.000 3/26364 770.0 1.095 1.095 0.611 0.000 -0.000 0.000 3/26364 780.0 1.081 1.081 0.604 0.000 -0.000 0.000 3/26364 790.0 1.067 1.067 0.596 0.000 -0.000 0.000 3/26364 800.0 1.054 1.054 0.588 0.000 -0.000 0.000 3/26364 810.0 1.041 1.041 0.581 0.000 -0.000 0.000 3/26364 820.0 1.028 1.028 0.574 0.000 -0.000 0.000 3/26364 830.0 1.016 1.016 0.567 0.000 -0.000 0.000 3/26364 840.0 1.004 1.004 0.560 0.000 -0.000 0.000 3/26364 850.0 0.992 0.992 0.554 0.000 -0.000 0.000 3/26364 860.0 0.981 0.981 0.547 0.000 -0.000 0.000 3/26364 870.0 0.970 0.970 0.541 0.000 -0.000 0.000 3/26364 880.0 0.959 0.959 0.535 0.000 -0.000 0.000 3/26364 890.0 0.948 0.948 0.529 0.000 -0.000 0.000 3/26364 900.0 0.937 0.937 0.523 0.000 -0.000 0.000 3/26364 910.0 0.927 0.927 0.517 0.000 -0.000 0.000 3/26364 920.0 0.917 0.917 0.512 0.000 -0.000 0.000 3/26364 930.0 0.907 0.907 0.506 0.000 -0.000 0.000 3/26364 940.0 0.898 0.898 0.501 0.000 -0.000 0.000 3/26364 950.0 0.888 0.888 0.496 0.000 -0.000 0.000 3/26364 960.0 0.879 0.879 0.491 0.000 -0.000 0.000 3/26364 970.0 0.870 0.870 0.485 0.000 -0.000 0.000 3/26364 980.0 0.861 0.861 0.481 0.000 -0.000 0.000 3/26364 990.0 0.853 0.853 0.476 0.000 -0.000 0.000 3/26364 1000.0 0.844 0.844 0.471 0.000 -0.000 0.000 3/26364Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 22:17:35]------------------------- _ ___ _ __ 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