# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/03667a31-7c4a-4787-8f9c-559fa1b03d01/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 KYTe2 / R-3m (166) / materials id 16763](https://mdr.nims.go.jp/datasets/36874b93-ab55-4ab0-be2e-41aac6a98f02) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 02:21:19]-------------------------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 2.214022484949524 1.278266477677489 8.124972206666657 b -2.214022484949519 1.278266477677489 8.124972206666657 c 0.000000000000002 -2.556532955354982 8.124972206666657Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *2 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 *3 Te 0.26355054238476 0.26355054238476 0.26355054238476 127.600 4 Te 0.73644945761524 0.73644945761524 0.73644945761524 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.428044969899043 0.000000000000000 0.000000000000000 b -2.214022484949521 3.834799433032471 0.000000000000000 c 0.000000000000000 0.000000000000000 24.374916619999997Atomic positions (fractional): *1 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 1 2 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 1 3 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 *4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 2 5 Y 0.66666666666667 0.33333333333333 0.33333333333333 88.906 > 2 6 Y 0.33333333333333 0.66666666666667 0.66666666666667 88.906 > 2 *7 Te 0.33333333333333 0.66666666666667 0.93021720905143 127.600 > 3 8 Te 0.00000000000000 0.00000000000000 0.73644945761524 127.600 > 4 9 Te 0.00000000000000 0.00000000000000 0.26355054238476 127.600 > 3 10 Te 0.66666666666667 0.33333333333333 0.06978279094857 127.600 > 4 11 Te 0.66666666666667 0.33333333333333 0.59688387571809 127.600 > 3 12 Te 0.33333333333333 0.66666666666667 0.40311612428191 127.600 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 13.284134909697128 0.000000000000000 0.000000000000000 b -6.642067454848563 11.504398299097414 0.000000000000000 c 0.000000000000000 0.000000000000000 24.374916619999997Atomic positions (fractional): *1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 *28 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 2 29 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 2 30 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 2 31 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 2 32 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 2 33 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 2 34 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 2 35 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 2 36 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 2 37 Y 0.22222222222222 0.11111111111111 0.33333333333333 88.906 > 2 38 Y 0.55555555555556 0.11111111111111 0.33333333333333 88.906 > 2 39 Y 0.88888888888889 0.11111111111111 0.33333333333333 88.906 > 2 40 Y 0.22222222222222 0.44444444444444 0.33333333333333 88.906 > 2 41 Y 0.55555555555556 0.44444444444444 0.33333333333333 88.906 > 2 42 Y 0.88888888888889 0.44444444444444 0.33333333333333 88.906 > 2 43 Y 0.22222222222222 0.77777777777778 0.33333333333333 88.906 > 2 44 Y 0.55555555555556 0.77777777777778 0.33333333333333 88.906 > 2 45 Y 0.88888888888889 0.77777777777778 0.33333333333333 88.906 > 2 46 Y 0.11111111111111 0.22222222222222 0.66666666666667 88.906 > 2 47 Y 0.44444444444444 0.22222222222222 0.66666666666667 88.906 > 2 48 Y 0.77777777777778 0.22222222222222 0.66666666666667 88.906 > 2 49 Y 0.11111111111111 0.55555555555556 0.66666666666667 88.906 > 2 50 Y 0.44444444444444 0.55555555555556 0.66666666666667 88.906 > 2 51 Y 0.77777777777778 0.55555555555556 0.66666666666667 88.906 > 2 52 Y 0.11111111111111 0.88888888888889 0.66666666666667 88.906 > 2 53 Y 0.44444444444444 0.88888888888889 0.66666666666667 88.906 > 2 54 Y 0.77777777777778 0.88888888888889 0.66666666666667 88.906 > 2 *55 Te 0.11111111111111 0.22222222222222 0.93021720905143 127.600 > 3 56 Te 0.44444444444444 0.22222222222222 0.93021720905143 127.600 > 3 57 Te 0.77777777777778 0.22222222222222 0.93021720905143 127.600 > 3 58 Te 0.11111111111111 0.55555555555556 0.93021720905143 127.600 > 3 59 Te 0.44444444444444 0.55555555555556 0.93021720905143 127.600 > 3 60 Te 0.77777777777778 0.55555555555556 0.93021720905143 127.600 > 3 61 Te 0.11111111111111 0.88888888888889 0.93021720905143 127.600 > 3 62 Te 0.44444444444444 0.88888888888889 0.93021720905143 127.600 > 3 63 Te 0.77777777777778 0.88888888888889 0.93021720905143 127.600 > 3 64 Te 0.00000000000000 0.00000000000000 0.73644945761524 127.600 > 4 65 Te 0.33333333333333 0.00000000000000 0.73644945761524 127.600 > 4 66 Te 0.66666666666667 0.00000000000000 0.73644945761524 127.600 > 4 67 Te 0.00000000000000 0.33333333333333 0.73644945761524 127.600 > 4 68 Te 0.33333333333333 0.33333333333333 0.73644945761524 127.600 > 4 69 Te 0.66666666666667 0.33333333333333 0.73644945761524 127.600 > 4 70 Te 0.00000000000000 0.66666666666667 0.73644945761524 127.600 > 4 71 Te 0.33333333333333 0.66666666666667 0.73644945761524 127.600 > 4 72 Te 0.66666666666667 0.66666666666667 0.73644945761524 127.600 > 4 73 Te 0.00000000000000 0.00000000000000 0.26355054238476 127.600 > 3 74 Te 0.33333333333333 0.00000000000000 0.26355054238476 127.600 > 3 75 Te 0.66666666666667 0.00000000000000 0.26355054238476 127.600 > 3 76 Te 0.00000000000000 0.33333333333333 0.26355054238476 127.600 > 3 77 Te 0.33333333333333 0.33333333333333 0.26355054238476 127.600 > 3 78 Te 0.66666666666667 0.33333333333333 0.26355054238476 127.600 > 3 79 Te 0.00000000000000 0.66666666666667 0.26355054238476 127.600 > 3 80 Te 0.33333333333333 0.66666666666667 0.26355054238476 127.600 > 3 81 Te 0.66666666666667 0.66666666666667 0.26355054238476 127.600 > 3 82 Te 0.22222222222222 0.11111111111111 0.06978279094857 127.600 > 4 83 Te 0.55555555555556 0.11111111111111 0.06978279094857 127.600 > 4 84 Te 0.88888888888889 0.11111111111111 0.06978279094857 127.600 > 4 85 Te 0.22222222222222 0.44444444444444 0.06978279094857 127.600 > 4 86 Te 0.55555555555556 0.44444444444444 0.06978279094857 127.600 > 4 87 Te 0.88888888888889 0.44444444444444 0.06978279094857 127.600 > 4 88 Te 0.22222222222222 0.77777777777778 0.06978279094857 127.600 > 4 89 Te 0.55555555555556 0.77777777777778 0.06978279094857 127.600 > 4 90 Te 0.88888888888889 0.77777777777778 0.06978279094857 127.600 > 4 91 Te 0.22222222222222 0.11111111111111 0.59688387571809 127.600 > 3 92 Te 0.55555555555556 0.11111111111111 0.59688387571809 127.600 > 3 93 Te 0.88888888888889 0.11111111111111 0.59688387571809 127.600 > 3 94 Te 0.22222222222222 0.44444444444444 0.59688387571809 127.600 > 3 95 Te 0.55555555555556 0.44444444444444 0.59688387571809 127.600 > 3 96 Te 0.88888888888889 0.44444444444444 0.59688387571809 127.600 > 3 97 Te 0.22222222222222 0.77777777777778 0.59688387571809 127.600 > 3 98 Te 0.55555555555556 0.77777777777778 0.59688387571809 127.600 > 3 99 Te 0.88888888888889 0.77777777777778 0.59688387571809 127.600 > 3 100 Te 0.11111111111111 0.22222222222222 0.40311612428191 127.600 > 4 101 Te 0.44444444444444 0.22222222222222 0.40311612428191 127.600 > 4 102 Te 0.77777777777778 0.22222222222222 0.40311612428191 127.600 > 4 103 Te 0.11111111111111 0.55555555555556 0.40311612428191 127.600 > 4 104 Te 0.44444444444444 0.55555555555556 0.40311612428191 127.600 > 4 105 Te 0.77777777777778 0.55555555555556 0.40311612428191 127.600 > 4 106 Te 0.11111111111111 0.88888888888889 0.40311612428191 127.600 > 4 107 Te 0.44444444444444 0.88888888888889 0.40311612428191 127.600 > 4 108 Te 0.77777777777778 0.88888888888889 0.40311612428191 127.600 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.8373873 -0.0000000 0.0000000 0.0000000 8.8373873 0.0000000 0.0000000 0.0000000 5.2536628-------------------------- Born effective charges -------------------------- 1 K 1.1237467 -0.0000000 0.0000000 -0.0000000 1.1237467 0.0000000 0.0000000 0.0000000 1.8845234 2 Y 4.8724729 -0.0000000 0.0000000 0.0000000 4.8724729 0.0000000 0.0000000 0.0000000 1.5819240 3 Te -2.9981098 0.0000000 0.0000000 0.0000000 -2.9981098 0.0000000 0.0000000 0.0000000 -1.7332237 4 Te -2.9981098 0.0000000 0.0000000 0.0000000 -2.9981098 0.0000000 0.0000000 0.0000000 -1.7332237----------------------------------------------------------------------------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: 166Finding 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: 0.270Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.277--------------------------------- 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: 166Finding 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 02:21:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 02:21:24]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: 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 2.214022484949524 1.278266477677489 8.124972206666657 b -2.214022484949519 1.278266477677489 8.124972206666657 c 0.000000000000002 -2.556532955354982 8.124972206666657Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 3 Te 0.26355054238476 0.26355054238476 0.26355054238476 127.600 4 Te 0.73644945761524 0.73644945761524 0.73644945761524 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 13.284134909697128 0.000000000000000 0.000000000000000 b -6.642067454848563 11.504398299097414 0.000000000000000 c 0.000000000000000 0.000000000000000 24.374916619999997Atomic positions (fractional): 1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 28 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 28 29 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 28 30 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 28 31 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 28 32 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 28 33 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 28 34 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 28 35 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 28 36 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 28 37 Y 0.22222222222222 0.11111111111111 0.33333333333333 88.906 > 28 38 Y 0.55555555555556 0.11111111111111 0.33333333333333 88.906 > 28 39 Y 0.88888888888889 0.11111111111111 0.33333333333333 88.906 > 28 40 Y 0.22222222222222 0.44444444444444 0.33333333333333 88.906 > 28 41 Y 0.55555555555556 0.44444444444444 0.33333333333333 88.906 > 28 42 Y 0.88888888888889 0.44444444444444 0.33333333333333 88.906 > 28 43 Y 0.22222222222222 0.77777777777778 0.33333333333333 88.906 > 28 44 Y 0.55555555555556 0.77777777777778 0.33333333333333 88.906 > 28 45 Y 0.88888888888889 0.77777777777778 0.33333333333333 88.906 > 28 46 Y 0.11111111111111 0.22222222222222 0.66666666666667 88.906 > 28 47 Y 0.44444444444444 0.22222222222222 0.66666666666667 88.906 > 28 48 Y 0.77777777777778 0.22222222222222 0.66666666666667 88.906 > 28 49 Y 0.11111111111111 0.55555555555556 0.66666666666667 88.906 > 28 50 Y 0.44444444444444 0.55555555555556 0.66666666666667 88.906 > 28 51 Y 0.77777777777778 0.55555555555556 0.66666666666667 88.906 > 28 52 Y 0.11111111111111 0.88888888888889 0.66666666666667 88.906 > 28 53 Y 0.44444444444444 0.88888888888889 0.66666666666667 88.906 > 28 54 Y 0.77777777777778 0.88888888888889 0.66666666666667 88.906 > 28 55 Te 0.11111111111111 0.22222222222222 0.93021720905143 127.600 > 55 56 Te 0.44444444444444 0.22222222222222 0.93021720905143 127.600 > 55 57 Te 0.77777777777778 0.22222222222222 0.93021720905143 127.600 > 55 58 Te 0.11111111111111 0.55555555555556 0.93021720905143 127.600 > 55 59 Te 0.44444444444444 0.55555555555556 0.93021720905143 127.600 > 55 60 Te 0.77777777777778 0.55555555555556 0.93021720905143 127.600 > 55 61 Te 0.11111111111111 0.88888888888889 0.93021720905143 127.600 > 55 62 Te 0.44444444444444 0.88888888888889 0.93021720905143 127.600 > 55 63 Te 0.77777777777778 0.88888888888889 0.93021720905143 127.600 > 55 64 Te 0.00000000000000 0.00000000000000 0.73644945761524 127.600 > 64 65 Te 0.33333333333333 0.00000000000000 0.73644945761524 127.600 > 64 66 Te 0.66666666666667 0.00000000000000 0.73644945761524 127.600 > 64 67 Te 0.00000000000000 0.33333333333333 0.73644945761524 127.600 > 64 68 Te 0.33333333333333 0.33333333333333 0.73644945761524 127.600 > 64 69 Te 0.66666666666667 0.33333333333333 0.73644945761524 127.600 > 64 70 Te 0.00000000000000 0.66666666666667 0.73644945761524 127.600 > 64 71 Te 0.33333333333333 0.66666666666667 0.73644945761524 127.600 > 64 72 Te 0.66666666666667 0.66666666666667 0.73644945761524 127.600 > 64 73 Te 0.00000000000000 0.00000000000000 0.26355054238476 127.600 > 55 74 Te 0.33333333333333 0.00000000000000 0.26355054238476 127.600 > 55 75 Te 0.66666666666667 0.00000000000000 0.26355054238476 127.600 > 55 76 Te 0.00000000000000 0.33333333333333 0.26355054238476 127.600 > 55 77 Te 0.33333333333333 0.33333333333333 0.26355054238476 127.600 > 55 78 Te 0.66666666666667 0.33333333333333 0.26355054238476 127.600 > 55 79 Te 0.00000000000000 0.66666666666667 0.26355054238476 127.600 > 55 80 Te 0.33333333333333 0.66666666666667 0.26355054238476 127.600 > 55 81 Te 0.66666666666667 0.66666666666667 0.26355054238476 127.600 > 55 82 Te 0.22222222222222 0.11111111111111 0.06978279094857 127.600 > 64 83 Te 0.55555555555556 0.11111111111111 0.06978279094857 127.600 > 64 84 Te 0.88888888888889 0.11111111111111 0.06978279094857 127.600 > 64 85 Te 0.22222222222222 0.44444444444444 0.06978279094857 127.600 > 64 86 Te 0.55555555555556 0.44444444444444 0.06978279094857 127.600 > 64 87 Te 0.88888888888889 0.44444444444444 0.06978279094857 127.600 > 64 88 Te 0.22222222222222 0.77777777777778 0.06978279094857 127.600 > 64 89 Te 0.55555555555556 0.77777777777778 0.06978279094857 127.600 > 64 90 Te 0.88888888888889 0.77777777777778 0.06978279094857 127.600 > 64 91 Te 0.22222222222222 0.11111111111111 0.59688387571809 127.600 > 55 92 Te 0.55555555555556 0.11111111111111 0.59688387571809 127.600 > 55 93 Te 0.88888888888889 0.11111111111111 0.59688387571809 127.600 > 55 94 Te 0.22222222222222 0.44444444444444 0.59688387571809 127.600 > 55 95 Te 0.55555555555556 0.44444444444444 0.59688387571809 127.600 > 55 96 Te 0.88888888888889 0.44444444444444 0.59688387571809 127.600 > 55 97 Te 0.22222222222222 0.77777777777778 0.59688387571809 127.600 > 55 98 Te 0.55555555555556 0.77777777777778 0.59688387571809 127.600 > 55 99 Te 0.88888888888889 0.77777777777778 0.59688387571809 127.600 > 55 100 Te 0.11111111111111 0.22222222222222 0.40311612428191 127.600 > 64 101 Te 0.44444444444444 0.22222222222222 0.40311612428191 127.600 > 64 102 Te 0.77777777777778 0.22222222222222 0.40311612428191 127.600 > 64 103 Te 0.11111111111111 0.55555555555556 0.40311612428191 127.600 > 64 104 Te 0.44444444444444 0.55555555555556 0.40311612428191 127.600 > 64 105 Te 0.77777777777778 0.55555555555556 0.40311612428191 127.600 > 64 106 Te 0.11111111111111 0.88888888888889 0.40311612428191 127.600 > 64 107 Te 0.44444444444444 0.88888888888889 0.40311612428191 127.600 > 64 108 Te 0.77777777777778 0.88888888888889 0.40311612428191 127.600 > 64----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 8.8373873 -0.0000000 0.0000000 0.0000000 8.8373873 0.0000000 0.0000000 0.0000000 5.2536628-------------------------- Born effective charges -------------------------- 1 K 1.1237467 -0.0000000 0.0000000 -0.0000000 1.1237467 0.0000000 0.0000000 0.0000000 1.8845234 2 Y 4.8724729 -0.0000000 0.0000000 0.0000000 4.8724729 0.0000000 0.0000000 0.0000000 1.5819240 3 Te -2.9981098 0.0000000 0.0000000 0.0000000 -2.9981098 0.0000000 0.0000000 0.0000000 -1.7332237 4 Te -2.9981098 0.0000000 0.0000000 0.0000000 -2.9981098 0.0000000 0.0000000 0.0000000 -1.7332237----------------------------------------------------------------------------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[ 28, 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]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy)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 2026-01-08 02:21:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 02:21:30]-------------------------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 2.214022484949524 1.278266477677489 8.124972206666657 b -2.214022484949519 1.278266477677489 8.124972206666657 c 0.000000000000002 -2.556532955354982 8.124972206666657Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 3 Te 0.26355054238476 0.26355054238476 0.26355054238476 127.600 4 Te 0.73644945761524 0.73644945761524 0.73644945761524 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 13.284134909697128 0.000000000000000 0.000000000000000 b -6.642067454848563 11.504398299097414 0.000000000000000 c 0.000000000000000 0.000000000000000 24.374916619999997Atomic positions (fractional): 1 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 2 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 3 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 4 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 5 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 6 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 7 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 8 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 9 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 10 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 11 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 12 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 13 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 14 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 15 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 16 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 17 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 18 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 20 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 21 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 22 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 23 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 24 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 25 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 26 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 27 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 28 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 28 29 Y 0.33333333333333 0.00000000000000 0.00000000000000 88.906 > 28 30 Y 0.66666666666667 0.00000000000000 0.00000000000000 88.906 > 28 31 Y 0.00000000000000 0.33333333333333 0.00000000000000 88.906 > 28 32 Y 0.33333333333333 0.33333333333333 0.00000000000000 88.906 > 28 33 Y 0.66666666666667 0.33333333333333 0.00000000000000 88.906 > 28 34 Y 0.00000000000000 0.66666666666667 0.00000000000000 88.906 > 28 35 Y 0.33333333333333 0.66666666666667 0.00000000000000 88.906 > 28 36 Y 0.66666666666667 0.66666666666667 0.00000000000000 88.906 > 28 37 Y 0.22222222222222 0.11111111111111 0.33333333333333 88.906 > 28 38 Y 0.55555555555556 0.11111111111111 0.33333333333333 88.906 > 28 39 Y 0.88888888888889 0.11111111111111 0.33333333333333 88.906 > 28 40 Y 0.22222222222222 0.44444444444444 0.33333333333333 88.906 > 28 41 Y 0.55555555555556 0.44444444444444 0.33333333333333 88.906 > 28 42 Y 0.88888888888889 0.44444444444444 0.33333333333333 88.906 > 28 43 Y 0.22222222222222 0.77777777777778 0.33333333333333 88.906 > 28 44 Y 0.55555555555556 0.77777777777778 0.33333333333333 88.906 > 28 45 Y 0.88888888888889 0.77777777777778 0.33333333333333 88.906 > 28 46 Y 0.11111111111111 0.22222222222222 0.66666666666667 88.906 > 28 47 Y 0.44444444444444 0.22222222222222 0.66666666666667 88.906 > 28 48 Y 0.77777777777778 0.22222222222222 0.66666666666667 88.906 > 28 49 Y 0.11111111111111 0.55555555555556 0.66666666666667 88.906 > 28 50 Y 0.44444444444444 0.55555555555556 0.66666666666667 88.906 > 28 51 Y 0.77777777777778 0.55555555555556 0.66666666666667 88.906 > 28 52 Y 0.11111111111111 0.88888888888889 0.66666666666667 88.906 > 28 53 Y 0.44444444444444 0.88888888888889 0.66666666666667 88.906 > 28 54 Y 0.77777777777778 0.88888888888889 0.66666666666667 88.906 > 28 55 Te 0.11111111111111 0.22222222222222 0.93021720905143 127.600 > 55 56 Te 0.44444444444444 0.22222222222222 0.93021720905143 127.600 > 55 57 Te 0.77777777777778 0.22222222222222 0.93021720905143 127.600 > 55 58 Te 0.11111111111111 0.55555555555556 0.93021720905143 127.600 > 55 59 Te 0.44444444444444 0.55555555555556 0.93021720905143 127.600 > 55 60 Te 0.77777777777778 0.55555555555556 0.93021720905143 127.600 > 55 61 Te 0.11111111111111 0.88888888888889 0.93021720905143 127.600 > 55 62 Te 0.44444444444444 0.88888888888889 0.93021720905143 127.600 > 55 63 Te 0.77777777777778 0.88888888888889 0.93021720905143 127.600 > 55 64 Te 0.00000000000000 0.00000000000000 0.73644945761524 127.600 > 64 65 Te 0.33333333333333 0.00000000000000 0.73644945761524 127.600 > 64 66 Te 0.66666666666667 0.00000000000000 0.73644945761524 127.600 > 64 67 Te 0.00000000000000 0.33333333333333 0.73644945761524 127.600 > 64 68 Te 0.33333333333333 0.33333333333333 0.73644945761524 127.600 > 64 69 Te 0.66666666666667 0.33333333333333 0.73644945761524 127.600 > 64 70 Te 0.00000000000000 0.66666666666667 0.73644945761524 127.600 > 64 71 Te 0.33333333333333 0.66666666666667 0.73644945761524 127.600 > 64 72 Te 0.66666666666667 0.66666666666667 0.73644945761524 127.600 > 64 73 Te 0.00000000000000 0.00000000000000 0.26355054238476 127.600 > 55 74 Te 0.33333333333333 0.00000000000000 0.26355054238476 127.600 > 55 75 Te 0.66666666666667 0.00000000000000 0.26355054238476 127.600 > 55 76 Te 0.00000000000000 0.33333333333333 0.26355054238476 127.600 > 55 77 Te 0.33333333333333 0.33333333333333 0.26355054238476 127.600 > 55 78 Te 0.66666666666667 0.33333333333333 0.26355054238476 127.600 > 55 79 Te 0.00000000000000 0.66666666666667 0.26355054238476 127.600 > 55 80 Te 0.33333333333333 0.66666666666667 0.26355054238476 127.600 > 55 81 Te 0.66666666666667 0.66666666666667 0.26355054238476 127.600 > 55 82 Te 0.22222222222222 0.11111111111111 0.06978279094857 127.600 > 64 83 Te 0.55555555555556 0.11111111111111 0.06978279094857 127.600 > 64 84 Te 0.88888888888889 0.11111111111111 0.06978279094857 127.600 > 64 85 Te 0.22222222222222 0.44444444444444 0.06978279094857 127.600 > 64 86 Te 0.55555555555556 0.44444444444444 0.06978279094857 127.600 > 64 87 Te 0.88888888888889 0.44444444444444 0.06978279094857 127.600 > 64 88 Te 0.22222222222222 0.77777777777778 0.06978279094857 127.600 > 64 89 Te 0.55555555555556 0.77777777777778 0.06978279094857 127.600 > 64 90 Te 0.88888888888889 0.77777777777778 0.06978279094857 127.600 > 64 91 Te 0.22222222222222 0.11111111111111 0.59688387571809 127.600 > 55 92 Te 0.55555555555556 0.11111111111111 0.59688387571809 127.600 > 55 93 Te 0.88888888888889 0.11111111111111 0.59688387571809 127.600 > 55 94 Te 0.22222222222222 0.44444444444444 0.59688387571809 127.600 > 55 95 Te 0.55555555555556 0.44444444444444 0.59688387571809 127.600 > 55 96 Te 0.88888888888889 0.44444444444444 0.59688387571809 127.600 > 55 97 Te 0.22222222222222 0.77777777777778 0.59688387571809 127.600 > 55 98 Te 0.55555555555556 0.77777777777778 0.59688387571809 127.600 > 55 99 Te 0.88888888888889 0.77777777777778 0.59688387571809 127.600 > 55 100 Te 0.11111111111111 0.22222222222222 0.40311612428191 127.600 > 64 101 Te 0.44444444444444 0.22222222222222 0.40311612428191 127.600 > 64 102 Te 0.77777777777778 0.22222222222222 0.40311612428191 127.600 > 64 103 Te 0.11111111111111 0.55555555555556 0.40311612428191 127.600 > 64 104 Te 0.44444444444444 0.55555555555556 0.40311612428191 127.600 > 64 105 Te 0.77777777777778 0.55555555555556 0.40311612428191 127.600 > 64 106 Te 0.11111111111111 0.88888888888889 0.40311612428191 127.600 > 64 107 Te 0.44444444444444 0.88888888888889 0.40311612428191 127.600 > 64 108 Te 0.77777777777778 0.88888888888889 0.40311612428191 127.600 > 64----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 8.8373873 -0.0000000 0.0000000 0.0000000 8.8373873 0.0000000 0.0000000 0.0000000 5.2536628-------------------------- Born effective charges -------------------------- 1 K 1.1237467 -0.0000000 0.0000000 -0.0000000 1.1237467 0.0000000 0.0000000 0.0000000 1.8845234 2 Y 4.8724729 -0.0000000 0.0000000 0.0000000 4.8724729 0.0000000 0.0000000 0.0000000 1.5819240 3 Te -2.9981098 0.0000000 0.0000000 0.0000000 -2.9981098 0.0000000 0.0000000 0.0000000 -1.7332237 4 Te -2.9981098 0.0000000 0.0000000 0.0000000 -2.9981098 0.0000000 0.0000000 0.0000000 -1.7332237----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (yyz) -0.00000000 (yyz) -0.00000000 (yzy)Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 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: 0.80, Number of G-points: 313, Lambda: 0.23Running 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: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 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 2.780 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.828 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 5.440 ( 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: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.314 ( 14.754 8.518 -6.009) 18.065 0.373 ( 16.998 9.814 -6.338) 20.625 0.743 ( 29.518 17.042 11.827) 36.078 2.659 ( -3.065 -1.769 -13.047) 13.519 2.703 ( -5.780 -3.337 11.761) 13.523 2.893 ( 5.336 3.080 -10.934) 12.551 2.988 ( 6.297 3.635 12.141) 14.151 3.509 ( 1.236 0.714 -4.051) 4.295 3.827 ( -0.289 -0.167 1.276) 1.319 3.864 ( -0.793 -0.458 3.588) 3.703 5.349 ( -5.645 -3.259 -4.689) 8.029 5.506 ( -2.698 -1.558 -2.273) 3.856======================= Grid point 2 (3/231) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.650 ( 16.009 9.243 -6.332) 19.540 0.743 ( 16.701 9.643 -7.697) 20.765 1.411 ( 24.708 14.265 6.195) 29.195 2.574 ( -0.587 -0.339 -9.983) 10.006 2.603 ( -5.939 -3.429 11.790) 13.639 2.986 ( 5.563 3.212 -10.121) 11.988 3.129 ( 1.653 0.954 13.257) 13.394 3.562 ( 4.863 2.808 -5.696) 7.999 3.823 ( -0.474 -0.273 2.096) 2.167 3.857 ( -0.910 -0.525 4.583) 4.701 5.105 ( -14.528 -8.388 2.949) 17.033 5.443 ( -1.378 -0.795 -9.588) 9.719======================= Grid point 3 (4/231) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.010 ( 16.597 9.582 -6.891) 20.366 1.085 ( 14.880 8.591 -9.419) 19.594 1.855 ( 12.198 7.043 -6.112) 15.354 2.507 ( -5.457 -3.151 11.576) 13.180 2.639 ( 8.687 5.016 3.768) 10.716 3.086 ( 5.647 3.260 -8.958) 11.080 3.145 ( -3.597 -2.077 13.841) 14.451 3.678 ( 6.015 3.472 -5.541) 8.885 3.818 ( -0.573 -0.331 2.300) 2.393 3.841 ( -1.963 -1.133 2.446) 3.335 4.735 ( -17.031 -9.833 1.228) 19.705 5.375 ( -1.953 -1.128 -8.946) 9.226======================= Grid point 4 (5/231) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( 11.377 6.569 -9.838) 16.412 1.362 ( 15.430 8.908 -7.480) 19.323 2.006 ( 5.913 3.414 -7.602) 10.218 2.425 ( -4.682 -2.703 11.164) 12.404 2.930 ( 8.768 5.062 10.439) 14.543 3.086 ( -2.472 -1.427 13.345) 13.647 3.187 ( 5.260 3.037 -7.437) 9.602 3.714 ( -5.841 -3.372 -2.628) 7.238 3.811 ( -0.687 -0.397 2.036) 2.186 3.821 ( 3.927 2.267 -3.265) 5.588 4.377 ( -12.797 -7.389 -0.983) 14.810 5.301 ( -2.069 -1.195 -7.244) 7.628======================= Grid point 5 (6/231) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.562 ( 8.625 4.980 -6.046) 11.652 1.660 ( 11.923 6.884 -7.326) 15.595 2.156 ( 8.409 4.855 -1.952) 9.904 2.358 ( -3.973 -2.294 9.746) 10.771 2.899 ( -7.318 -4.225 10.825) 13.733 3.151 ( -5.089 -2.938 1.063) 5.971 3.277 ( 4.011 2.316 -5.193) 6.958 3.599 ( 1.865 1.077 2.365) 3.198 3.799 ( -0.745 -0.430 1.486) 1.717 3.908 ( 3.322 1.918 -1.829) 4.250 4.152 ( -6.477 -3.739 -3.632) 8.314 5.238 ( -1.650 -0.953 -4.715) 5.085======================= Grid point 6 (7/231) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.714 ( 4.543 2.623 -1.680) 5.509 1.846 ( 5.066 2.925 -3.886) 7.023 2.307 ( -2.122 -1.225 4.739) 5.335 2.353 ( 7.029 4.058 2.098) 8.383 2.768 ( -5.015 -2.895 2.005) 6.128 2.920 ( -8.436 -4.871 -1.884) 9.922 3.332 ( 1.571 0.907 -1.927) 2.646 3.742 ( 5.452 3.148 3.995) 7.456 3.789 ( -0.376 -0.217 0.584) 0.728 3.934 ( -1.292 -0.746 -0.275) 1.517 4.045 ( -1.373 -0.793 -3.478) 3.822 5.200 ( -0.683 -0.394 -1.653) 1.832======================= Grid point 14 (8/231) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.414 ( 0.000 16.454 13.865) 21.516 0.448 ( 0.000 20.569 5.866) 21.389 0.694 ( 0.000 32.629 4.047) 32.879 2.586 ( -0.000 -6.769 -12.638) 14.336 2.781 ( 0.000 -2.614 11.990) 12.272 2.870 ( -0.000 6.192 -12.110) 13.601 2.993 ( 0.000 5.598 10.072) 11.523 3.492 ( -0.000 1.766 -7.074) 7.291 3.813 ( -0.000 -0.895 -1.570) 1.807 3.868 ( 0.000 -1.242 4.109) 4.293 5.280 ( -0.000 -3.194 -14.352) 14.703 5.568 ( 0.000 -3.527 6.331) 7.247======================= Grid point 15 (9/231) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.527 ( 0.335 15.707 9.220) 18.217 0.772 ( 5.705 22.729 -3.732) 23.729 1.230 ( 18.847 23.431 6.813) 30.832 2.497 ( 1.818 -5.156 -11.053) 12.331 2.730 ( -6.284 -1.689 12.051) 13.695 2.905 ( 2.933 3.096 -12.349) 13.064 3.130 ( 4.343 3.015 10.296) 11.574 3.516 ( 2.214 4.578 -7.605) 9.148 3.782 ( -0.624 -3.893 1.994) 4.418 3.901 ( 1.697 0.844 3.004) 3.552 5.178 ( -2.488 -11.062 -2.991) 11.727 5.469 ( -7.054 -0.685 -2.671) 7.574======================= Grid point 16 (10/231) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 10.235 11.760 1.770) 15.690 1.078 ( 6.351 20.335 -6.707) 22.334 1.723 ( 12.811 14.273 -3.161) 19.438 2.525 ( 7.950 0.605 -0.075) 7.974 2.634 ( -6.440 -1.463 11.115) 12.929 2.960 ( 5.918 0.043 -10.654) 12.188 3.219 ( -0.136 0.636 10.399) 10.419 3.611 ( 4.557 5.865 -6.501) 9.870 3.730 ( -0.107 -7.015 3.058) 7.653 3.947 ( -0.274 3.840 1.955) 4.318 4.928 ( -12.832 -10.620 1.678) 16.741 5.345 ( -2.993 -2.846 -8.097) 9.090======================= Grid point 17 (11/231) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 13.242 8.404 -3.296) 16.027 1.349 ( 6.571 15.636 -7.438) 18.519 1.940 ( 5.058 7.446 -8.756) 12.558 2.532 ( -5.747 -1.623 10.303) 11.908 2.808 ( 13.982 5.873 8.993) 17.632 3.043 ( 6.995 -0.672 -6.541) 9.600 3.219 ( -3.557 1.134 9.332) 10.051 3.647 ( -0.780 -9.866 1.103) 9.958 3.725 ( 4.435 4.042 -5.059) 7.848 3.971 ( -3.033 6.015 0.082) 6.737 4.576 ( -16.832 -6.437 0.795) 18.038 5.253 ( -0.053 -5.324 -7.677) 9.343======================= Grid point 18 (12/231) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( 12.115 5.072 -6.289) 14.562 1.585 ( 7.405 11.598 -4.606) 14.510 2.083 ( 5.730 7.154 -2.633) 9.536 2.461 ( -4.612 0.132 7.922) 9.167 2.984 ( -0.379 -3.598 6.009) 7.014 3.154 ( 3.543 -0.728 -1.167) 3.800 3.236 ( 0.653 4.371 4.537) 6.334 3.541 ( 1.524 -5.489 0.601) 5.728 3.797 ( 2.178 0.640 -2.563) 3.424 3.978 ( -3.330 8.130 -1.407) 8.897 4.262 ( -12.933 -3.432 -1.176) 13.433 5.189 ( 1.380 -5.656 -5.280) 7.860======================= Grid point 19 (13/231) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.581 ( 9.886 2.457 -5.750) 11.697 1.794 ( 5.407 7.823 -1.977) 9.713 2.242 ( 5.476 1.364 6.060) 8.280 2.443 ( -2.457 7.475 0.587) 7.891 2.862 ( -8.285 -5.786 2.101) 10.322 3.033 ( -8.825 -4.489 0.888) 9.941 3.297 ( 2.687 2.696 -3.515) 5.181 3.674 ( 7.929 3.863 5.211) 10.245 3.805 ( 0.135 -0.819 0.112) 0.838 4.007 ( -4.663 7.239 0.558) 8.629 4.054 ( -4.500 -3.316 -4.808) 7.373 5.154 ( 2.124 -4.921 -2.309) 5.836======================= Grid point 20 (14/231) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.696 ( 3.273 -1.985 -3.091) 4.920 1.878 ( -0.476 1.021 0.155) 1.137 2.282 ( -2.246 -2.732 0.851) 3.638 2.497 ( -4.209 8.761 -3.781) 10.429 2.730 ( 2.011 -0.981 2.550) 3.393 2.911 ( -3.568 3.654 2.894) 5.871 3.341 ( 0.680 0.901 -1.249) 1.683 3.770 ( -0.649 -1.462 -0.999) 1.886 3.817 ( -2.381 0.618 -0.001) 2.460 3.928 ( 1.101 1.574 0.941) 2.139 4.055 ( -0.851 3.207 0.047) 3.318 5.151 ( 3.083 -4.125 0.782) 5.209======================= Grid point 21 (15/231) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.625 ( -4.998 -6.567 3.119) 8.823 1.809 ( -7.075 -2.718 1.421) 7.711 2.180 ( -1.455 -4.612 -6.341) 7.975 2.451 ( -9.059 8.378 1.101) 12.389 2.819 ( 3.961 4.499 -5.297) 7.999 3.047 ( 9.430 4.558 3.145) 10.936 3.323 ( -2.484 -1.551 1.653) 3.363 3.625 ( -7.262 -5.041 -4.912) 10.113 3.809 ( 0.763 0.353 0.696) 1.091 4.002 ( -3.231 7.644 -0.364) 8.307 4.095 ( 4.720 1.599 3.744) 6.233 5.183 ( 4.295 -3.909 3.580) 6.823======================= Grid point 22 (16/231) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( -9.720 -9.689 7.973) 15.872 1.624 ( -10.858 -1.794 3.511) 11.552 2.101 ( -3.513 -1.656 0.694) 3.945 2.408 ( -3.306 6.557 -3.040) 7.947 2.904 ( 2.802 1.791 -10.291) 10.815 3.114 ( -6.693 -1.498 -7.130) 9.893 3.247 ( -2.610 -3.562 3.911) 5.899 3.539 ( 6.083 -4.081 0.366) 7.334 3.820 ( -0.802 -0.423 2.115) 2.301 3.987 ( -5.697 7.508 0.565) 9.442 4.272 ( 9.020 7.829 1.051) 11.990 5.242 ( 5.297 -3.921 5.658) 8.686======================= Grid point 23 (17/231) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.142 ( -14.213 -10.946 6.567) 19.104 1.416 ( -15.350 0.804 6.336) 16.626 2.021 ( -7.744 -0.881 7.808) 11.032 2.443 ( 1.934 5.432 -8.112) 9.952 2.727 ( -11.020 -7.851 -7.671) 15.554 3.045 ( 1.929 0.816 -8.155) 8.420 3.180 ( -3.373 -1.256 3.088) 4.742 3.636 ( 8.071 -5.064 -0.977) 9.579 3.767 ( -4.867 -1.672 3.323) 6.126 3.968 ( -4.737 5.874 -0.462) 7.560 4.568 ( 13.628 10.591 -0.850) 17.281 5.321 ( 5.670 -3.263 6.472) 9.202======================= Grid point 24 (18/231) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( -15.636 -8.521 3.975) 18.245 1.138 ( -20.216 2.152 5.474) 21.054 1.736 ( -23.868 -4.920 -0.033) 24.370 2.513 ( 3.599 3.376 -8.342) 9.692 2.571 ( 0.989 -2.503 3.929) 4.762 3.039 ( -0.355 -2.635 1.976) 3.313 3.128 ( -3.002 1.043 -4.860) 5.807 3.657 ( -6.535 -1.290 2.704) 7.189 3.706 ( 5.661 -3.196 -1.762) 6.736 3.930 ( -4.060 2.829 -1.248) 5.103 4.913 ( 15.256 6.745 -1.583) 16.756 5.408 ( 4.910 -1.637 5.123) 7.283======================= Grid point 25 (19/231) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( -15.242 0.000 0.000) 15.242 0.793 ( -22.251 0.000 0.000) 22.251 1.193 ( -32.175 0.000 0.000) 32.175 2.594 ( 5.247 -0.000 -0.000) 5.247 2.628 ( 3.932 -0.000 -0.000) 3.932 3.007 ( -3.112 0.000 0.000) 3.112 3.039 ( -6.087 0.000 0.000) 6.087 3.556 ( -4.275 0.000 0.000) 4.275 3.769 ( 3.985 -0.000 -0.000) 3.985 3.886 ( -2.309 0.000 0.000) 2.309 5.193 ( 12.910 -0.000 -0.000) 12.910 5.483 ( 3.218 -0.000 -0.000) 3.218======================= Grid point 28 (20/231) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 0.000 17.372 11.602) 20.889 0.895 ( 0.000 20.339 5.046) 20.955 1.345 ( 0.000 29.985 2.013) 30.053 2.377 ( -0.000 -6.058 -11.397) 12.908 2.809 ( 0.000 -3.755 13.232) 13.755 2.860 ( -0.000 0.957 -13.772) 13.805 3.149 ( 0.000 4.468 6.746) 8.092 3.531 ( -0.000 7.073 -7.504) 10.312 3.781 ( -0.000 -0.890 -2.017) 2.205 3.869 ( 0.000 -1.375 4.532) 4.736 5.045 ( -0.000 -14.195 -3.169) 14.544 5.536 ( 0.000 -1.713 0.093) 1.715======================= Grid point 29 (21/231) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( -5.273 18.828 11.054) 22.461 1.176 ( 4.083 18.439 -1.591) 18.953 1.712 ( 7.152 21.762 -2.592) 23.054 2.363 ( 8.252 -1.972 -4.720) 9.709 2.757 ( -5.225 -4.110 12.350) 14.026 2.836 ( 2.946 -1.066 -12.264) 12.658 3.233 ( 2.137 2.074 5.626) 6.366 3.604 ( 1.864 7.798 -6.120) 10.087 3.719 ( -3.468 -3.118 1.682) 4.957 3.934 ( 4.597 1.215 1.281) 4.925 4.885 ( -0.273 -16.250 -1.249) 16.300 5.436 ( -8.448 -1.209 -2.208) 8.815======================= Grid point 30 (22/231) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( -0.043 17.096 7.142) 18.528 1.387 ( 3.709 13.133 -5.536) 14.726 1.934 ( 3.171 11.963 -8.709) 15.133 2.604 ( 13.025 3.470 1.951) 13.620 2.655 ( -3.317 -3.722 9.922) 11.105 2.893 ( 7.480 1.664 -5.762) 9.588 3.278 ( 0.056 -0.055 4.979) 4.980 3.617 ( -3.621 -5.509 4.159) 7.795 3.702 ( 2.135 6.466 -5.753) 8.914 4.020 ( 2.097 2.969 -0.562) 3.678 4.698 ( -4.385 -12.706 0.293) 13.445 5.246 ( -8.619 -2.688 -4.783) 10.217======================= Grid point 31 (23/231) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.310 ( 3.111 12.199 1.739) 12.709 1.568 ( 6.039 10.302 -2.537) 12.208 2.077 ( 3.482 8.922 -2.597) 9.923 2.561 ( -4.257 0.087 5.022) 6.584 2.841 ( 11.358 -3.084 -6.036) 13.226 3.074 ( 5.290 2.036 1.118) 5.778 3.300 ( 1.989 2.748 7.462) 8.197 3.510 ( -3.754 -3.208 3.743) 6.196 3.766 ( 1.419 2.271 -3.812) 4.658 4.057 ( -0.465 3.223 -2.876) 4.345 4.480 ( -11.099 -4.024 1.004) 11.849 5.090 ( -1.817 -6.208 -4.947) 8.143======================= Grid point 32 (24/231) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( 4.866 7.972 -0.697) 9.366 1.781 ( 6.136 9.351 1.403) 11.272 2.199 ( 3.628 1.565 6.007) 7.190 2.552 ( -1.603 8.096 -2.613) 8.657 2.906 ( -2.241 -5.792 -2.284) 6.617 3.032 ( 2.135 -5.054 -6.894) 8.811 3.362 ( -5.412 4.728 5.606) 9.114 3.585 ( 8.961 4.685 6.229) 11.876 3.772 ( 0.658 -2.288 -1.311) 2.717 4.056 ( -1.256 0.566 -4.451) 4.659 4.266 ( -12.798 4.740 0.798) 13.671 5.026 ( 3.354 -7.661 -2.667) 8.778======================= Grid point 33 (25/231) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.616 ( 3.486 3.525 -2.235) 5.438 1.915 ( -0.193 3.434 3.026) 4.582 2.285 ( 1.998 -0.759 5.349) 5.760 2.621 ( -1.410 9.383 -7.255) 11.944 2.709 ( -3.802 -4.371 -2.091) 6.159 3.053 ( -1.800 3.615 2.061) 4.534 3.341 ( -1.550 2.577 -0.424) 3.037 3.740 ( 1.493 -1.658 -0.176) 2.238 3.797 ( 5.436 -0.149 4.381) 6.984 3.962 ( -4.792 -1.850 -2.690) 5.798 4.183 ( -6.338 9.552 -0.268) 11.467 5.021 ( 5.007 -7.456 -0.059) 8.982======================= Grid point 34 (26/231) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.633 ( -1.813 -2.343 -1.447) 3.297 1.890 ( -4.455 -0.004 1.649) 4.750 2.183 ( -6.364 -4.899 -4.523) 9.217 2.677 ( -2.912 11.393 -4.400) 12.555 2.755 ( 6.173 0.375 3.708) 7.210 3.057 ( -3.489 7.257 4.704) 9.326 3.340 ( -0.400 -0.365 -1.763) 1.845 3.701 ( -7.454 -4.074 -3.740) 9.281 3.761 ( 2.616 -3.740 0.664) 4.613 4.021 ( 5.962 3.245 3.261) 7.531 4.179 ( -5.332 9.885 -0.679) 11.252 5.044 ( 5.810 -7.414 2.177) 9.668======================= Grid point 35 (27/231) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( -6.065 -4.804 2.815) 8.234 1.761 ( -8.579 -2.051 -0.071) 8.821 2.082 ( 0.307 -1.655 -4.597) 4.895 2.642 ( -10.486 7.949 4.357) 13.861 2.862 ( 2.420 2.948 -6.191) 7.271 3.134 ( 3.504 1.617 4.542) 5.960 3.274 ( -5.671 -1.792 -4.689) 7.573 3.505 ( -5.762 -4.679 -0.772) 7.463 3.801 ( 2.953 -1.035 1.234) 3.364 4.114 ( -0.458 1.028 1.592) 1.950 4.250 ( 2.636 12.586 -0.660) 12.876 5.090 ( 6.938 -7.051 3.554) 10.511======================= Grid point 36 (28/231) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( -12.853 -4.297 3.503) 13.998 1.613 ( -7.165 -0.649 0.982) 7.261 2.086 ( 0.973 -0.110 -0.518) 1.108 2.558 ( -7.971 6.745 3.607) 11.047 2.806 ( -7.746 -4.790 -6.901) 11.427 3.077 ( -7.086 1.389 -4.763) 8.650 3.202 ( 0.199 -2.135 1.897) 2.863 3.477 ( 5.029 -1.948 0.536) 5.420 3.818 ( -1.068 -0.517 1.219) 1.701 4.089 ( -3.930 1.962 0.496) 4.420 4.462 ( 9.054 7.931 -0.873) 12.068 5.172 ( 7.994 -4.383 3.160) 9.649======================= Grid point 37 (29/231) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( -16.367 0.000 0.000) 16.367 1.447 ( -13.108 0.000 0.000) 13.108 2.041 ( -9.716 0.000 0.000) 9.716 2.537 ( -0.624 0.000 0.000) 0.624 2.556 ( -8.832 0.000 0.000) 8.832 3.025 ( -0.385 0.000 0.000) 0.385 3.176 ( -2.151 0.000 0.000) 2.151 3.578 ( 6.802 -0.000 -0.000) 6.802 3.761 ( -5.105 0.000 0.000) 5.105 4.023 ( -4.803 0.000 0.000) 4.803 4.697 ( 13.172 -0.000 -0.000) 13.172 5.294 ( 7.473 -0.000 -0.000) 7.473======================= Grid point 42 (30/231) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( 0.000 16.401 6.393) 17.603 1.307 ( 0.000 17.415 3.074) 17.684 1.890 ( -0.000 22.885 -2.561) 23.028 2.222 ( -0.000 -2.930 -6.301) 6.949 2.748 ( -0.000 -1.470 -5.402) 5.599 2.803 ( 0.000 -6.038 8.270) 10.239 3.249 ( 0.000 2.610 1.700) 3.115 3.654 ( -0.000 7.987 -5.222) 9.543 3.765 ( -0.000 0.307 -0.552) 0.632 3.871 ( 0.000 -0.795 2.599) 2.718 4.703 ( -0.000 -17.578 -0.990) 17.606 5.496 ( -0.000 -2.054 -1.277) 2.419======================= Grid point 43 (31/231) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.387 ( -3.619 17.671 8.125) 19.783 1.447 ( -0.252 9.512 -4.772) 10.645 2.022 ( -1.490 12.615 -6.062) 14.075 2.359 ( 13.710 0.968 -3.367) 14.150 2.721 ( -3.806 -5.754 8.505) 10.951 2.801 ( 5.580 5.369 -0.294) 7.749 3.276 ( 0.512 0.378 -0.460) 0.785 3.665 ( -4.341 -1.661 2.949) 5.504 3.743 ( -0.573 6.455 -3.803) 7.514 3.962 ( 6.481 1.088 -0.312) 6.579 4.543 ( 1.659 -16.184 -0.875) 16.293 5.391 ( -8.515 -1.896 -2.080) 8.968======================= Grid point 44 (32/231) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.455 ( -2.490 8.460 0.387) 8.827 1.591 ( 2.919 13.824 3.188) 14.484 2.116 ( 1.128 6.993 0.055) 7.084 2.552 ( 13.004 -3.705 -10.143) 16.903 2.639 ( -2.962 0.038 2.762) 4.050 3.023 ( 6.330 6.958 4.035) 10.235 3.278 ( 2.138 -0.089 1.313) 2.510 3.586 ( -3.715 -1.161 5.915) 7.080 3.779 ( -0.897 3.653 -3.548) 5.170 4.057 ( 2.565 1.837 -2.670) 4.133 4.444 ( 3.658 -11.943 -0.105) 12.491 5.179 ( -11.916 -1.740 -2.806) 12.365======================= Grid point 45 (33/231) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.539 ( 1.568 8.106 3.302) 8.892 1.800 ( 3.872 12.813 4.972) 14.279 2.175 ( 1.667 -1.581 6.162) 6.576 2.634 ( 1.494 4.983 -5.732) 7.741 2.730 ( 11.061 0.460 -8.443) 13.923 2.997 ( -5.759 -5.859 -5.204) 9.725 3.459 ( 7.493 6.461 8.002) 12.724 3.559 ( -1.836 2.922 5.998) 6.920 3.749 ( -1.953 -2.197 -2.308) 3.738 4.070 ( -1.025 0.727 -3.969) 4.163 4.419 ( 0.816 -2.862 0.793) 3.080 4.965 ( -7.361 -3.561 -2.525) 8.558======================= Grid point 46 (34/231) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.651 ( 0.149 6.770 3.768) 7.749 1.973 ( 0.358 7.343 4.772) 8.765 2.228 ( 5.174 -1.255 6.912) 8.725 2.685 ( -3.894 -0.878 -5.153) 6.519 2.752 ( -1.390 0.287 -7.264) 7.401 2.966 ( 9.873 4.151 -7.785) 13.241 3.490 ( -7.831 4.092 4.517) 9.923 3.691 ( 1.304 -4.961 0.723) 5.181 3.706 ( 6.549 2.499 4.943) 8.577 4.015 ( -3.774 -0.808 -2.833) 4.788 4.398 ( -5.421 6.963 -0.035) 8.825 4.861 ( 2.110 -7.483 -0.808) 7.817======================= Grid point 47 (35/231) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.677 ( -3.546 2.138 1.430) 4.381 1.986 ( -4.352 2.827 3.200) 6.097 2.240 ( -6.014 -4.814 -2.782) 8.190 2.613 ( 6.937 -0.319 1.230) 7.053 2.811 ( -0.011 7.838 -4.860) 9.222 3.169 ( 6.663 7.038 -1.157) 9.761 3.372 ( -7.792 -0.194 1.478) 7.933 3.680 ( 1.440 -3.728 0.803) 4.076 3.751 ( -2.905 -3.846 -0.619) 4.859 3.981 ( 1.899 2.082 1.614) 3.248 4.384 ( -6.120 10.516 -0.719) 12.188 4.857 ( 6.322 -8.979 0.941) 11.021======================= Grid point 48 (36/231) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( -5.805 -1.017 -0.059) 5.893 1.907 ( -8.707 0.661 1.054) 8.796 2.074 ( -3.298 -2.733 -2.812) 5.124 2.774 ( 6.468 0.081 1.042) 6.552 2.856 ( -1.421 6.939 -2.320) 7.453 3.189 ( -7.874 -0.073 6.231) 10.041 3.340 ( -0.132 4.638 -4.767) 6.652 3.564 ( -6.350 -6.698 -0.597) 9.249 3.725 ( 3.291 -0.533 0.118) 3.336 4.070 ( 4.482 0.649 1.196) 4.684 4.389 ( -4.140 8.586 -0.664) 9.555 4.901 ( 7.453 -6.540 1.504) 10.029======================= Grid point 49 (37/231) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( -6.727 0.000 0.000) 6.727 1.739 ( -9.138 0.000 0.000) 9.138 2.052 ( 1.337 -0.000 -0.000) 1.337 2.762 ( -7.768 0.000 0.000) 7.768 2.862 ( -2.724 0.000 0.000) 2.724 3.147 ( 3.049 -0.000 -0.000) 3.049 3.251 ( -10.653 0.000 0.000) 10.653 3.446 ( -2.304 0.000 0.000) 2.304 3.795 ( 3.546 -0.000 -0.000) 3.546 4.127 ( 0.885 -0.000 -0.000) 0.885 4.408 ( 1.748 -0.000 -0.000) 1.748 5.007 ( 8.285 -0.000 -0.000) 8.285======================= Grid point 56 (38/231) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( -0.000 9.183 -3.818) 9.946 1.580 ( -0.000 7.907 -2.931) 8.433 2.147 ( -0.000 5.469 -6.128) 8.213 2.233 ( 0.000 5.416 5.156) 7.478 2.711 ( 0.000 -6.132 5.893) 8.505 2.840 ( 0.000 11.941 3.984) 12.588 3.269 ( -0.000 0.000 -3.697) 3.697 3.724 ( -0.000 -1.126 -0.461) 1.217 3.790 ( 0.000 1.708 1.537) 2.298 3.878 ( -0.000 1.855 -1.196) 2.207 4.375 ( -0.000 -13.179 -1.310) 13.244 5.439 ( -0.000 -2.544 -1.855) 3.149======================= Grid point 57 (39/231) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.509 ( -2.164 1.774 -6.583) 7.153 1.699 ( 5.233 8.997 -0.806) 10.439 2.155 ( 0.028 -0.479 1.128) 1.226 2.355 ( 3.609 3.995 1.937) 5.721 2.683 ( -0.479 1.852 0.808) 2.077 3.037 ( 3.882 11.764 4.859) 13.306 3.248 ( 0.728 -0.741 -2.983) 3.159 3.633 ( -3.193 -4.390 3.578) 6.501 3.830 ( -0.692 3.367 -1.337) 3.688 3.969 ( 7.299 0.224 -1.551) 7.465 4.267 ( 1.338 -9.681 -1.440) 9.879 5.337 ( -7.776 -2.033 -1.990) 8.280======================= Grid point 58 (40/231) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.539 ( 4.503 2.931 0.079) 5.373 1.902 ( 5.783 10.363 3.413) 12.348 2.141 ( 0.987 -4.741 4.219) 6.423 2.440 ( 5.494 -0.595 -3.920) 6.776 2.750 ( 0.660 9.548 -2.734) 9.954 3.039 ( -5.738 -2.323 -6.730) 9.144 3.400 ( 8.447 6.918 8.177) 13.641 3.590 ( 0.872 -2.776 2.902) 4.109 3.798 ( -4.503 0.162 -1.138) 4.647 4.068 ( 2.316 1.549 -3.492) 4.467 4.249 ( 7.734 -7.222 0.373) 10.588 5.138 ( -12.051 -0.889 -1.766) 12.212======================= Grid point 59 (41/231) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.683 ( 5.158 3.980 4.002) 7.646 2.104 ( 0.846 12.148 7.259) 14.177 2.140 ( 3.336 -3.678 5.198) 7.188 2.551 ( 12.304 -2.816 -8.090) 14.992 2.738 ( -6.771 -6.348 -4.168) 10.174 2.962 ( -0.531 10.633 -7.982) 13.306 3.592 ( 4.261 -3.997 8.316) 10.163 3.615 ( 2.874 2.494 -0.023) 3.805 3.701 ( -4.639 1.173 0.362) 4.798 4.060 ( -2.455 0.642 -2.274) 3.407 4.370 ( 9.968 -2.219 0.150) 10.213 4.914 ( -11.700 -0.815 -1.072) 11.777======================= Grid point 60 (42/231) =======================q-point: ( 0.62 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -1.229 1.778 2.666) 3.432 2.131 ( -4.820 5.458 4.577) 8.600 2.249 ( 0.455 -0.721 0.895) 1.236 2.536 ( -1.871 -4.717 -2.439) 5.631 2.747 ( 12.316 0.056 -4.164) 13.001 3.082 ( 5.069 7.483 -4.558) 10.123 3.514 ( -6.146 -3.718 2.459) 7.592 3.661 ( -0.120 2.519 0.447) 2.561 3.725 ( 1.715 -2.256 1.872) 3.397 4.008 ( -2.627 0.603 -0.385) 2.723 4.523 ( 5.504 5.023 -0.313) 7.458 4.725 ( -5.809 -5.193 -0.009) 7.792======================= Grid point 61 (43/231) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.703 ( -6.181 0.000 0.000) 6.181 2.077 ( -8.471 0.000 0.000) 8.471 2.119 ( -5.536 0.000 0.000) 5.536 2.624 ( 9.454 -0.000 -0.000) 9.454 2.879 ( 2.795 -0.000 -0.000) 2.795 3.260 ( 10.385 -0.000 -0.000) 10.385 3.365 ( -9.496 0.000 0.000) 9.496 3.624 ( -5.311 0.000 0.000) 5.311 3.712 ( -0.656 0.000 0.000) 0.656 4.011 ( 2.412 -0.000 -0.000) 2.412 4.536 ( -7.433 0.000 0.000) 7.433 4.723 ( 8.838 -0.000 -0.000) 8.838======================= Grid point 70 (44/231) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -0.000 -3.608 -8.806) 9.517 1.579 ( -0.000 2.264 -7.331) 7.672 2.117 ( 0.000 -6.149 2.697) 6.714 2.473 ( 0.000 11.153 11.293) 15.872 2.718 ( -0.000 6.173 -0.776) 6.222 3.162 ( 0.000 14.123 6.291) 15.461 3.205 ( -0.000 -2.822 -7.130) 7.668 3.600 ( 0.000 -10.327 2.821) 10.705 3.840 ( 0.000 1.841 1.890) 2.639 3.909 ( -0.000 1.172 -2.914) 3.141 4.187 ( -0.000 -4.604 -2.348) 5.168 5.377 ( -0.000 -2.261 -1.748) 2.858======================= Grid point 71 (45/231) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( 2.001 -0.714 -2.702) 3.438 1.727 ( 13.511 -0.922 -6.892) 15.196 2.067 ( 1.160 -6.431 2.620) 7.040 2.553 ( -6.109 9.924 9.146) 14.814 2.815 ( 1.274 8.047 -1.335) 8.255 3.094 ( -4.751 -1.679 -8.277) 9.690 3.373 ( 5.849 8.188 7.410) 12.497 3.515 ( 1.596 -8.244 1.604) 8.548 3.859 ( -2.141 0.184 -0.722) 2.267 3.955 ( 7.390 -0.371 -1.395) 7.530 4.146 ( -0.157 -2.184 -1.451) 2.627 5.291 ( -6.820 -1.346 -1.324) 7.077======================= Grid point 72 (46/231) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 8.367 1.394 1.694) 8.649 1.982 ( 17.540 -0.322 -0.634) 17.554 2.063 ( 3.852 -2.736 -0.904) 4.811 2.551 ( -7.362 8.884 6.265) 13.129 2.774 ( -6.375 -6.837 -4.274) 10.279 3.052 ( -0.647 7.681 -5.566) 9.508 3.487 ( 3.610 -6.199 5.087) 8.794 3.562 ( 5.608 3.506 0.681) 6.649 3.795 ( -4.166 0.140 -0.467) 4.195 4.089 ( 1.922 2.413 -2.182) 3.779 4.147 ( 8.481 -3.764 0.898) 9.322 5.119 ( -11.263 -0.253 -0.656) 11.285======================= Grid point 73 (47/231) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.737 ( 5.550 -0.000 -0.000) 5.550 2.122 ( 5.059 -0.000 -0.000) 5.059 2.284 ( 9.645 -0.000 -0.000) 9.645 2.528 ( 1.490 -0.000 -0.000) 1.490 2.573 ( -6.897 0.000 0.000) 6.897 3.086 ( 0.147 -0.000 -0.000) 0.147 3.517 ( 2.077 -0.000 -0.000) 2.077 3.662 ( 3.831 -0.000 -0.000) 3.831 3.727 ( -3.703 0.000 0.000) 3.703 4.063 ( -2.975 0.000 0.000) 2.975 4.344 ( 12.745 -0.000 -0.000) 12.745 4.904 ( -12.754 0.000 0.000) 12.754======================= Grid point 85 (48/231) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.432 ( -0.000 -3.438 -4.095) 5.347 1.567 ( -0.000 0.398 -2.981) 3.007 2.006 ( 0.000 -4.284 1.654) 4.592 2.747 ( 0.000 8.002 8.689) 11.813 2.876 ( -0.000 7.306 -1.514) 7.461 3.077 ( -0.000 -4.472 -7.051) 8.349 3.415 ( 0.000 -7.223 9.581) 11.998 3.419 ( -0.000 6.403 -3.742) 7.417 3.876 ( 0.000 0.756 0.775) 1.083 3.878 ( -0.000 -1.540 -2.381) 2.836 4.134 ( -0.000 -0.437 -1.024) 1.114 5.335 ( -0.000 -0.927 -0.734) 1.182======================= Grid point 86 (49/231) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.464 ( 6.254 -0.000 -0.000) 6.254 1.683 ( 13.035 -0.000 -0.000) 13.035 2.002 ( 1.730 -0.000 -0.000) 1.730 2.779 ( -3.461 0.000 0.000) 3.461 2.812 ( -8.935 0.000 0.000) 8.935 3.073 ( 1.978 -0.000 -0.000) 1.978 3.401 ( 2.538 -0.000 -0.000) 2.538 3.499 ( 4.105 -0.000 -0.000) 4.105 3.846 ( -2.056 0.000 0.000) 2.056 3.948 ( 7.473 -0.000 -0.000) 7.473 4.125 ( -0.733 0.000 0.000) 0.733 5.273 ( -6.378 0.000 0.000) 6.378======================= Grid point 187 (50/231) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.198 ( 0.000 -0.000 20.674) 20.674 0.198 ( 0.000 -0.000 20.674) 20.674 0.303 ( 0.000 -0.000 31.732) 31.732 2.680 ( -0.000 0.000 -12.684) 12.684 2.680 ( -0.000 0.000 -12.684) 12.684 2.912 ( 0.000 -0.000 10.908) 10.908 2.912 ( 0.000 -0.000 10.908) 10.908 3.477 ( -0.000 0.000 -6.068) 6.068 3.827 ( -0.000 0.000 -0.387) 0.387 3.827 ( -0.000 0.000 -0.387) 0.387 4.674 ( 0.000 -0.000 2.671) 2.671 5.741 ( -0.000 0.000 -0.248) 0.248======================= Grid point 188 (51/231) =======================q-point: ( 0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.317 ( 10.122 5.844 6.688) 13.466 0.380 ( 11.287 6.516 8.395) 15.503 0.880 ( 25.955 14.985 15.879) 33.917 2.538 ( -2.766 -1.597 -12.425) 12.829 2.760 ( 3.067 1.771 -7.953) 8.706 2.834 ( -2.931 -1.692 6.957) 7.737 3.097 ( 6.805 3.929 10.920) 13.454 3.432 ( 1.572 0.907 -10.850) 11.001 3.837 ( 0.213 0.123 0.758) 0.797 3.915 ( -0.089 -0.052 5.742) 5.743 5.210 ( 8.982 5.186 -18.933) 21.587 5.529 ( -11.591 -6.692 3.569) 13.852======================= Grid point 189 (52/231) =======================q-point: ( 0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.616 ( 14.261 8.234 -0.704) 16.482 0.696 ( 14.247 8.226 -1.595) 16.528 1.461 ( 20.041 11.571 3.597) 23.420 2.502 ( 3.166 1.828 -4.914) 6.125 2.708 ( -5.390 -3.112 9.776) 11.589 2.888 ( 5.635 3.253 -9.924) 11.867 3.242 ( 1.984 1.145 10.166) 10.421 3.489 ( 5.990 3.458 -8.779) 11.176 3.841 ( -0.184 -0.106 1.496) 1.511 3.910 ( -1.737 -1.003 6.019) 6.345 5.131 ( -13.766 -7.948 2.425) 16.080 5.338 ( -1.501 -0.867 -12.165) 12.288======================= Grid point 190 (53/231) =======================q-point: ( 0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.958 ( 15.559 8.983 -3.952) 18.395 1.007 ( 13.454 7.768 -6.702) 16.920 1.785 ( 9.376 5.413 -8.294) 13.638 2.615 ( -5.325 -3.074 11.053) 12.648 2.700 ( 12.755 7.364 8.577) 17.044 2.995 ( 6.222 3.592 -10.089) 12.386 3.261 ( -2.688 -1.552 10.247) 10.706 3.617 ( 6.425 3.709 -6.912) 10.140 3.838 ( -0.487 -0.281 1.792) 1.878 3.867 ( -3.645 -2.105 2.826) 5.070 4.746 ( -17.966 -10.373 1.048) 20.772 5.284 ( -0.887 -0.512 -9.855) 9.908======================= Grid point 191 (54/231) =======================q-point: ( 0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( 11.592 6.692 -8.550) 15.883 1.297 ( 14.775 8.530 -6.058) 18.104 1.943 ( 7.932 4.579 -5.677) 10.776 2.533 ( -4.815 -2.780 11.499) 12.773 3.025 ( 8.310 4.798 9.547) 13.536 3.109 ( 6.147 3.549 -9.027) 11.483 3.210 ( -2.987 -1.724 12.430) 12.900 3.673 ( -4.045 -2.335 -6.004) 7.606 3.796 ( 2.011 1.161 -1.937) 3.024 3.830 ( -0.736 -0.425 1.877) 2.061 4.366 ( -13.744 -7.935 -1.244) 15.919 5.235 ( -1.011 -0.584 -6.456) 6.560======================= Grid point 192 (55/231) =======================q-point: ( 0.46 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( 10.201 5.890 -7.059) 13.732 1.589 ( 11.945 6.897 -7.461) 15.682 2.143 ( 9.989 5.767 -0.513) 11.546 2.459 ( -4.818 -2.782 11.314) 12.608 2.988 ( -8.808 -5.085 6.670) 12.162 3.161 ( -9.812 -5.665 1.928) 11.493 3.218 ( 5.311 3.066 -7.143) 9.414 3.625 ( 5.254 3.033 3.131) 6.827 3.816 ( -0.944 -0.545 1.924) 2.211 3.891 ( 4.607 2.660 -1.741) 5.597 4.115 ( -7.643 -4.413 -4.050) 9.710 5.200 ( -0.590 -0.340 -3.087) 3.161======================= Grid point 193 (56/231) =======================q-point: ( 0.54 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.679 ( 6.144 3.547 -5.479) 8.964 1.790 ( 7.172 4.141 -7.275) 11.023 2.352 ( 5.565 3.213 -2.038) 6.741 2.377 ( -5.106 -2.948 9.390) 11.087 2.780 ( -5.962 -3.442 -0.096) 6.885 2.937 ( -7.787 -4.496 5.761) 10.679 3.302 ( 3.336 1.926 -4.365) 5.822 3.770 ( 3.229 1.864 1.907) 4.188 3.800 ( -0.867 -0.500 1.723) 1.993 3.934 ( -2.337 -1.349 0.125) 2.702 4.012 ( 1.911 1.103 -3.200) 3.887 5.192 ( 0.407 0.235 0.140) 0.490======================= Grid point 194 (57/231) =======================q-point: (-0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.711 ( -2.256 -1.303 -2.217) 3.421 1.854 ( -0.975 -0.563 -2.393) 2.645 2.297 ( -2.815 -1.625 2.755) 4.261 2.308 ( -4.652 -2.686 -7.255) 9.027 2.764 ( -0.574 -0.331 1.801) 1.919 2.956 ( 9.361 5.404 5.117) 11.959 3.337 ( 0.344 0.198 -0.850) 0.938 3.698 ( -6.611 -3.817 -5.179) 9.225 3.790 ( -0.319 -0.184 0.835) 0.913 3.939 ( 0.967 0.558 0.504) 1.225 4.075 ( 3.067 1.771 2.910) 4.583 5.222 ( 1.711 0.988 3.029) 3.617======================= Grid point 195 (58/231) =======================q-point: (-0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.612 ( -5.809 -3.354 4.524) 8.090 1.720 ( -10.434 -6.024 4.831) 12.981 2.174 ( -5.602 -3.234 1.238) 6.586 2.282 ( 1.759 1.016 -5.959) 6.296 2.802 ( 4.691 2.708 -9.063) 10.559 3.135 ( -0.765 -0.442 -2.263) 2.429 3.314 ( -2.462 -1.422 2.580) 3.840 3.580 ( 1.894 1.094 -1.453) 2.626 3.790 ( 0.188 0.108 -0.517) 0.561 3.924 ( -2.361 -1.363 1.580) 3.151 4.182 ( 5.688 3.284 2.654) 7.084 5.286 ( 2.527 1.459 5.164) 5.931======================= Grid point 196 (59/231) =======================q-point: (-0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( -15.268 -8.815 7.511) 19.163 1.453 ( -10.613 -6.127 9.382) 15.434 2.083 ( -4.113 -2.374 8.166) 9.446 2.325 ( 3.934 2.271 -9.676) 10.690 2.830 ( -6.424 -3.709 -10.497) 12.854 2.965 ( -0.705 -0.407 -11.617) 11.645 3.248 ( -4.136 -2.388 5.185) 7.049 3.727 ( 5.639 3.255 0.589) 6.537 3.793 ( 0.359 0.207 -1.683) 1.733 3.852 ( -4.008 -2.314 3.044) 5.539 4.384 ( 11.970 6.911 0.595) 13.834 5.367 ( 2.756 1.591 6.304) 7.062======================= Grid point 197 (60/231) =======================q-point: (-0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( -16.730 -9.659 8.563) 21.131 1.177 ( -15.289 -8.827 9.567) 20.080 1.895 ( -16.774 -9.684 2.468) 19.525 2.398 ( 5.134 2.964 -11.150) 12.628 2.634 ( -2.822 -1.629 2.777) 4.282 3.007 ( 3.715 2.145 -14.811) 15.420 3.162 ( -4.779 -2.759 7.106) 8.997 3.711 ( -5.421 -3.130 0.861) 6.318 3.796 ( 0.497 0.287 -2.344) 2.414 3.828 ( 0.523 0.302 0.294) 0.672 4.724 ( 16.226 9.368 -1.168) 18.773 5.448 ( 2.417 1.395 6.221) 6.818======================= Grid point 198 (61/231) =======================q-point: (-0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.730 ( -16.089 -9.289 10.131) 21.161 0.826 ( -17.172 -9.914 8.921) 21.743 1.358 ( -27.051 -15.618 -4.244) 31.523 2.489 ( 5.781 3.338 -12.051) 13.777 2.683 ( 2.505 1.446 12.731) 13.056 2.997 ( -1.027 -0.593 -14.457) 14.506 3.075 ( -4.844 -2.797 8.713) 10.354 3.581 ( -4.896 -2.827 -2.109) 6.034 3.802 ( 0.696 0.402 -2.315) 2.451 3.838 ( 0.578 0.334 1.062) 1.254 5.076 ( 13.811 7.974 -3.191) 16.264 5.513 ( 1.631 0.942 4.977) 5.321======================= Grid point 201 (62/231) =======================q-point: ( 0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( 0.000 20.978 3.382) 21.249 0.558 ( 0.000 14.199 15.976) 21.374 0.815 ( 0.000 23.572 18.330) 29.860 2.466 ( -0.000 -6.474 -12.560) 14.131 2.740 ( -0.000 6.384 -13.066) 14.542 2.905 ( 0.000 -2.402 11.961) 12.200 3.082 ( 0.000 4.722 8.514) 9.735 3.400 ( -0.000 2.329 -11.233) 11.472 3.798 ( -0.000 -1.318 -1.569) 2.049 3.917 ( 0.000 -0.765 5.092) 5.149 5.133 ( -0.000 8.460 -15.000) 17.221 5.604 ( 0.000 -6.720 1.681) 6.927======================= Grid point 202 (63/231) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.642 ( -4.511 15.359 14.358) 21.503 0.741 ( 3.361 22.461 -1.923) 22.792 1.302 ( 16.394 18.529 7.371) 25.815 2.404 ( 4.290 -3.601 -8.262) 9.982 2.774 ( 1.933 3.382 -10.942) 11.614 2.855 ( -5.049 -1.743 9.960) 11.302 3.218 ( 5.356 1.784 8.040) 9.824 3.428 ( 2.769 6.112 -10.195) 12.205 3.797 ( 1.222 -3.489 1.075) 3.850 3.937 ( 1.266 -0.746 4.173) 4.424 5.138 ( 1.227 -7.123 -5.292) 8.958 5.438 ( -11.240 -1.580 -3.605) 11.909======================= Grid point 203 (64/231) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( 4.632 13.326 7.245) 15.859 1.018 ( 5.071 19.958 -5.559) 21.329 1.675 ( 9.150 10.606 -6.811) 15.576 2.547 ( 13.106 3.105 4.249) 14.123 2.737 ( -6.273 -0.660 9.884) 11.725 2.861 ( 6.300 -0.062 -9.153) 11.112 3.302 ( 0.911 -0.004 6.581) 6.644 3.542 ( 5.077 6.367 -7.673) 11.189 3.762 ( -0.147 -6.896 3.614) 7.787 3.964 ( -0.486 2.378 1.671) 2.947 4.945 ( -12.036 -11.358 1.919) 16.660 5.259 ( -4.458 -0.554 -9.765) 10.749======================= Grid point 204 (65/231) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( 8.873 9.861 0.594) 13.279 1.281 ( 6.461 16.619 -6.686) 19.043 1.861 ( 6.494 8.369 -7.554) 13.011 2.632 ( -5.353 -2.451 10.396) 11.948 2.872 ( 13.346 0.423 1.169) 13.404 2.990 ( 9.305 4.733 -0.786) 10.469 3.306 ( -2.464 0.001 8.075) 8.443 3.629 ( 0.246 -2.611 -6.406) 6.922 3.702 ( 2.401 -2.514 1.670) 3.857 3.968 ( -3.317 4.777 -0.862) 5.879 4.583 ( -17.829 -6.274 0.552) 18.909 5.181 ( 0.674 -4.189 -7.119) 8.288======================= Grid point 205 (66/231) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 9.747 6.631 -3.632) 12.336 1.539 ( 7.329 14.253 -4.864) 16.749 2.059 ( 7.856 9.199 -2.081) 12.275 2.549 ( -4.685 -2.915 10.279) 11.666 3.001 ( 5.438 -4.919 -3.050) 7.942 3.125 ( 0.082 -2.805 -2.934) 4.060 3.307 ( -5.211 2.643 8.412) 10.242 3.550 ( 4.144 -1.470 1.270) 4.576 3.776 ( 3.649 0.786 -1.636) 4.076 3.959 ( -2.833 6.722 -2.494) 7.709 4.251 ( -14.469 -2.699 -1.057) 14.757 5.146 ( 2.339 -4.874 -3.553) 6.469======================= Grid point 206 (67/231) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.525 ( 8.967 3.614 -5.639) 11.192 1.767 ( 4.688 11.359 -3.847) 12.876 2.281 ( 7.011 5.968 2.047) 9.432 2.478 ( -4.186 -0.745 6.839) 8.053 2.848 ( -9.023 -8.654 -4.247) 13.204 3.059 ( -4.139 -3.388 3.128) 6.196 3.267 ( -0.236 4.187 -2.065) 4.674 3.718 ( 6.610 3.366 3.863) 8.364 3.814 ( 1.381 -0.483 1.889) 2.389 3.995 ( 0.119 2.554 -5.355) 5.935 4.022 ( -9.167 1.765 0.318) 9.340 5.141 ( 3.098 -4.325 -0.452) 5.339======================= Grid point 207 (68/231) =======================q-point: (-0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.648 ( 4.754 -0.562 -6.359) 7.959 1.872 ( -0.910 4.310 -1.811) 4.762 2.289 ( -5.822 -5.878 -0.674) 8.300 2.452 ( -3.696 6.726 -3.512) 8.440 2.765 ( 4.813 0.051 4.053) 6.292 2.962 ( -5.440 2.893 7.421) 9.646 3.318 ( 2.028 1.937 -3.465) 4.458 3.750 ( -3.890 -2.571 -3.128) 5.615 3.821 ( -2.380 -0.656 0.846) 2.609 3.941 ( 1.984 3.607 1.403) 4.349 4.057 ( 0.821 3.315 0.562) 3.461 5.165 ( 4.080 -3.722 2.146) 5.925======================= Grid point 208 (69/231) =======================q-point: (-0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.634 ( -1.060 -4.319 -1.263) 4.623 1.822 ( -6.075 -2.487 1.182) 6.670 2.133 ( -1.893 -5.678 -3.174) 6.774 2.446 ( -7.084 10.488 -2.415) 12.885 2.786 ( -1.768 2.075 -1.096) 2.938 3.084 ( 7.331 3.587 4.528) 9.334 3.324 ( -1.194 -1.826 -1.665) 2.745 3.584 ( -6.295 -3.804 -3.593) 8.185 3.817 ( 0.538 0.729 1.181) 1.489 3.999 ( -3.047 6.996 -0.360) 7.639 4.125 ( 4.726 1.392 2.628) 5.584 5.219 ( 5.206 -3.765 3.979) 7.557======================= Grid point 209 (70/231) =======================q-point: (-0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.516 ( -8.029 -9.932 8.170) 15.161 1.647 ( -8.441 -2.909 1.270) 9.018 2.098 ( 1.649 -1.883 -0.593) 2.573 2.400 ( -7.931 9.191 0.544) 12.152 2.803 ( 1.301 2.343 -10.228) 10.573 3.049 ( -10.845 -2.845 -6.079) 12.754 3.278 ( -0.299 -3.229 2.284) 3.966 3.549 ( 6.180 -3.771 1.726) 7.443 3.835 ( -0.553 0.316 1.046) 1.225 3.990 ( -5.479 7.363 0.042) 9.178 4.280 ( 8.534 6.567 0.589) 10.784 5.292 ( 6.055 -4.147 4.746) 8.740======================= Grid point 210 (71/231) =======================q-point: (-0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( -14.095 -13.213 8.696) 21.187 1.463 ( -13.242 -1.188 3.329) 13.705 2.074 ( -6.683 -2.722 2.831) 7.751 2.387 ( -3.033 7.786 -3.298) 8.983 2.671 ( -6.524 -5.771 -3.593) 9.422 2.941 ( 1.050 4.092 -11.755) 12.491 3.227 ( -3.035 -2.571 5.162) 6.517 3.632 ( 6.964 -4.953 0.253) 8.550 3.784 ( -4.515 -1.953 0.277) 4.927 3.964 ( -5.233 5.831 -0.236) 7.839 4.560 ( 13.355 9.982 -0.883) 16.696 5.372 ( 6.223 -4.287 4.061) 8.579======================= Grid point 211 (72/231) =======================q-point: (-0.08 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( -14.899 -12.419 8.510) 21.181 1.175 ( -19.033 -1.744 2.050) 19.222 1.729 ( -25.557 -4.773 -1.258) 26.030 2.426 ( 1.740 5.931 -8.452) 10.471 2.648 ( 4.257 -2.761 10.429) 11.598 2.958 ( 0.533 2.390 -12.889) 13.119 3.169 ( -3.813 -0.849 7.494) 8.451 3.650 ( -5.904 -1.721 -3.482) 7.068 3.706 ( 4.406 -2.556 1.210) 5.235 3.926 ( -4.160 3.336 0.276) 5.339 4.898 ( 14.775 7.429 -1.482) 16.604 5.440 ( 5.341 -4.375 1.450) 7.055======================= Grid point 215 (73/231) =======================q-point: ( 0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.923 ( 0.000 21.161 1.419) 21.208 0.942 ( 0.000 15.333 10.740) 18.721 1.391 ( 0.000 24.980 6.750) 25.876 2.277 ( -0.000 -4.832 -9.492) 10.651 2.731 ( -0.000 0.909 -12.232) 12.266 2.941 ( 0.000 -2.975 13.536) 13.859 3.201 ( 0.000 3.026 4.263) 5.228 3.450 ( -0.000 8.827 -9.177) 12.734 3.766 ( -0.000 -0.711 -1.133) 1.338 3.913 ( 0.000 -2.231 4.549) 5.066 5.017 ( -0.000 -11.958 -2.888) 12.302 5.518 ( -0.000 -1.630 -3.687) 4.031======================= Grid point 216 (74/231) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -5.064 17.385 11.339) 21.364 1.151 ( 1.269 18.484 -3.371) 18.832 1.675 ( 3.421 17.407 -5.274) 18.508 2.334 ( 12.490 0.017 -1.954) 12.642 2.736 ( 3.988 0.995 -7.778) 8.797 2.878 ( -6.347 -4.134 12.716) 14.801 3.272 ( 3.200 0.158 2.625) 4.142 3.537 ( 1.922 9.601 -7.950) 12.613 3.740 ( -1.806 -3.021 2.834) 4.519 3.947 ( 3.626 0.140 1.396) 3.888 4.875 ( 0.371 -15.901 -0.802) 15.925 5.400 ( -9.757 -0.096 -5.248) 11.079======================= Grid point 217 (75/231) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( -2.857 16.352 8.143) 18.490 1.333 ( 3.586 14.130 -5.022) 15.419 1.852 ( 3.766 13.602 -8.461) 16.455 2.582 ( 13.973 -1.704 -6.938) 15.693 2.754 ( -5.860 -5.520 10.866) 13.523 2.888 ( 9.791 7.158 4.776) 13.035 3.310 ( 1.752 -2.181 1.722) 3.285 3.630 ( -0.687 5.827 -6.738) 8.934 3.674 ( -0.813 -2.805 5.070) 5.851 4.010 ( 1.478 2.053 -1.422) 2.902 4.704 ( -3.436 -13.292 0.895) 13.758 5.193 ( -9.836 -0.904 -6.304) 11.718======================= Grid point 218 (76/231) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 0.740 12.472 3.329) 12.930 1.551 ( 6.230 13.614 -0.728) 14.990 2.045 ( 5.187 12.647 -3.797) 14.187 2.626 ( -4.502 -4.091 8.039) 10.081 2.759 ( 12.467 -4.405 -10.123) 16.652 3.088 ( 1.357 -1.966 0.971) 2.578 3.368 ( 6.227 3.671 6.988) 10.054 3.547 ( -5.390 -0.588 3.375) 6.387 3.733 ( 2.356 2.576 -2.649) 4.382 4.024 ( -1.016 2.383 -3.979) 4.748 4.489 ( -11.358 -3.900 0.961) 12.047 5.045 ( -1.229 -5.157 -4.322) 6.840======================= Grid point 219 (77/231) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( 2.362 9.704 1.419) 10.088 1.792 ( 5.517 12.111 0.917) 13.340 2.241 ( 5.700 6.581 2.652) 9.102 2.553 ( -3.063 0.530 2.978) 4.305 2.865 ( -0.011 -6.334 -6.288) 8.926 2.961 ( 2.640 -5.640 -7.751) 9.942 3.418 ( -7.566 4.063 5.849) 10.391 3.641 ( 8.336 4.863 5.227) 10.975 3.768 ( 2.098 -1.667 0.815) 2.801 4.008 ( -1.562 0.863 -5.555) 5.835 4.272 ( -12.894 4.761 0.478) 13.753 5.008 ( 4.285 -7.133 -1.126) 8.397======================= Grid point 220 (78/231) =======================q-point: ( 0.62 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( 1.088 5.479 -1.347) 5.746 1.938 ( -0.567 5.526 1.642) 5.792 2.328 ( -2.223 -3.538 3.203) 5.265 2.554 ( -2.049 7.278 -6.126) 9.731 2.693 ( 0.646 -2.642 -1.236) 2.988 3.064 ( 4.564 2.708 -0.159) 5.309 3.345 ( -5.690 3.171 1.515) 6.687 3.738 ( 1.367 -1.999 -0.188) 2.429 3.830 ( 1.212 -2.241 1.817) 3.129 3.945 ( -0.755 1.206 -0.388) 1.475 4.179 ( -6.721 9.199 -0.512) 11.405 5.026 ( 5.856 -7.223 1.168) 9.372======================= Grid point 221 (79/231) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.611 ( -1.708 -0.183 -2.673) 3.178 1.914 ( -5.075 0.105 2.757) 5.777 2.151 ( -7.125 -6.043 -1.915) 9.537 2.614 ( -1.067 12.455 -8.098) 14.894 2.787 ( 5.254 -0.358 2.718) 5.926 3.122 ( -3.919 6.941 8.528) 11.674 3.310 ( 0.087 -0.896 -4.524) 4.612 3.669 ( -7.609 -3.096 -3.114) 8.786 3.769 ( 2.748 -3.892 1.128) 4.896 4.051 ( 5.540 2.625 3.138) 6.888 4.171 ( -5.296 9.852 -1.177) 11.247 5.067 ( 6.586 -7.537 2.553) 10.329======================= Grid point 222 (80/231) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.546 ( -2.973 -4.254 1.406) 5.377 1.771 ( -9.784 -3.222 2.269) 10.547 2.055 ( 0.583 -0.895 -1.009) 1.469 2.657 ( -7.066 11.204 -2.203) 13.428 2.806 ( -1.619 1.053 -4.376) 4.783 3.181 ( 0.492 3.133 5.610) 6.444 3.223 ( -5.300 -4.368 -6.070) 9.166 3.514 ( -4.088 -3.442 2.202) 5.780 3.809 ( 3.264 -1.350 0.442) 3.560 4.122 ( -1.247 1.298 0.040) 1.801 4.246 ( 3.009 11.663 -0.289) 12.049 5.121 ( 7.536 -7.758 2.800) 11.172======================= Grid point 223 (81/231) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( -12.102 -7.757 5.476) 15.382 1.610 ( -6.624 -0.796 -1.624) 6.867 2.088 ( 1.581 -0.031 1.176) 1.971 2.593 ( -8.217 5.850 3.135) 10.563 2.736 ( -6.834 -0.432 -7.825) 10.398 3.021 ( -8.837 3.456 -5.254) 10.846 3.236 ( 0.924 -2.477 3.776) 4.610 3.494 ( 4.088 -2.872 3.066) 5.862 3.821 ( -1.071 -1.071 -0.625) 1.638 4.088 ( -3.992 1.897 -0.583) 4.458 4.454 ( 8.959 8.219 -0.808) 12.185 5.194 ( 8.240 -6.324 1.284) 10.466======================= Grid point 224 (82/231) =======================q-point: (-0.08 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( -15.954 -4.746 3.965) 17.111 1.430 ( -13.104 -2.016 -3.432) 13.695 2.008 ( -10.406 -2.138 -6.295) 12.348 2.572 ( -5.512 7.306 6.003) 10.945 2.573 ( -2.940 -2.689 4.223) 5.806 2.970 ( -1.750 5.382 -8.876) 10.527 3.220 ( -1.141 -1.970 6.789) 7.160 3.587 ( 6.736 -0.043 2.055) 7.043 3.746 ( -5.521 -0.745 -3.237) 6.443 4.022 ( -4.465 0.227 -0.085) 4.472 4.697 ( 13.180 1.307 0.035) 13.244 5.281 ( 7.256 -3.288 -2.570) 8.370======================= Grid point 229 (83/231) =======================q-point: ( 0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.280 ( 0.000 13.258 2.034) 13.413 1.318 ( -0.000 16.894 -0.755) 16.911 1.851 ( -0.000 19.008 -5.914) 19.906 2.186 ( -0.000 0.201 -1.097) 1.115 2.700 ( -0.000 3.376 -2.012) 3.930 2.918 ( 0.000 -8.301 13.434) 15.791 3.250 ( -0.000 0.888 -1.377) 1.638 3.599 ( -0.000 9.771 -6.227) 11.586 3.766 ( 0.000 0.909 0.871) 1.259 3.893 ( 0.000 -1.950 2.150) 2.903 4.694 ( -0.000 -17.446 -0.896) 17.469 5.467 ( -0.000 -1.210 -4.674) 4.828======================= Grid point 230 (84/231) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.389 ( -0.835 8.411 -7.076) 11.023 1.449 ( -0.759 15.313 4.651) 16.022 1.960 ( -1.215 15.687 -6.918) 17.188 2.320 ( 10.064 0.031 -3.731) 10.733 2.815 ( -3.030 -6.044 10.428) 12.428 2.837 ( 5.663 6.195 7.652) 11.358 3.258 ( 1.317 -1.137 -3.152) 3.600 3.676 ( 0.561 5.778 -2.943) 6.509 3.723 ( -4.325 0.837 1.814) 4.764 3.957 ( 5.565 0.464 -0.865) 5.651 4.536 ( 1.975 -16.403 -0.643) 16.534 5.358 ( -8.839 -0.912 -4.783) 10.092======================= Grid point 231 (85/231) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.440 ( 1.623 6.946 -2.609) 7.595 1.640 ( 1.938 15.873 6.039) 17.093 2.102 ( 2.051 12.206 -2.896) 12.711 2.458 ( 10.843 -2.740 -8.978) 14.342 2.685 ( -4.211 -5.696 6.819) 9.832 3.056 ( 2.443 1.964 1.947) 3.690 3.296 ( 6.608 3.291 2.956) 7.952 3.642 ( -3.275 -1.645 5.905) 6.950 3.741 ( -0.679 5.192 -4.330) 6.795 4.027 ( 1.663 1.314 -3.703) 4.266 4.446 ( 4.389 -12.112 0.640) 12.898 5.144 ( -12.119 -0.605 -4.322) 12.881======================= Grid point 232 (86/231) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 3.045 8.666 3.274) 9.752 1.856 ( 2.606 14.510 6.624) 16.162 2.223 ( 3.068 2.041 3.431) 5.035 2.584 ( 6.786 -2.915 -5.089) 8.970 2.659 ( 4.900 4.426 -5.495) 8.591 2.944 ( -6.784 -7.735 -5.951) 11.885 3.528 ( 6.448 5.576 6.284) 10.591 3.615 ( -1.273 3.303 5.446) 6.496 3.732 ( -0.871 -1.937 -0.952) 2.327 4.027 ( -1.112 1.327 -5.013) 5.303 4.427 ( 0.716 -3.140 0.983) 3.367 4.941 ( -6.831 -2.790 -2.574) 7.815======================= Grid point 233 (87/231) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.689 ( -1.089 7.441 4.152) 8.591 2.021 ( -0.858 8.119 5.220) 9.690 2.291 ( 4.034 -2.936 6.130) 7.904 2.632 ( -3.897 1.399 -5.917) 7.222 2.683 ( -0.301 -1.800 -7.004) 7.238 2.898 ( 11.672 4.540 -6.492) 14.106 3.529 ( -8.006 3.333 3.581) 9.383 3.684 ( 1.653 -2.912 -0.630) 3.407 3.766 ( 5.229 -0.422 5.983) 7.957 3.986 ( -2.841 0.849 -3.089) 4.282 4.396 ( -5.904 6.735 -0.283) 8.961 4.857 ( 3.034 -7.308 -0.040) 7.913======================= Grid point 234 (88/231) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.693 ( -5.294 2.637 2.026) 6.252 2.022 ( -5.084 2.660 4.001) 6.995 2.216 ( -7.489 -6.696 -1.779) 10.202 2.621 ( 7.597 1.247 0.090) 7.699 2.755 ( 0.759 8.872 -6.609) 11.089 3.153 ( 11.147 6.048 -2.207) 12.873 3.393 ( -10.231 0.176 2.938) 10.646 3.688 ( 1.738 -3.122 0.829) 3.668 3.743 ( -4.966 -4.143 -1.034) 6.549 4.000 ( 3.101 1.487 2.256) 4.113 4.375 ( -6.223 10.581 -1.037) 12.319 4.868 ( 6.869 -9.142 1.306) 11.509======================= Grid point 235 (89/231) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.599 ( -5.936 -0.760 1.284) 6.121 1.929 ( -9.594 -0.936 3.538) 10.268 2.058 ( -2.436 -1.336 -0.361) 2.802 2.774 ( 6.039 1.430 -1.817) 6.466 2.819 ( -1.168 7.983 -4.702) 9.338 3.200 ( -7.224 -3.920 -4.904) 9.570 3.340 ( -1.081 7.104 5.712) 9.179 3.572 ( -5.891 -6.102 1.821) 8.675 3.722 ( 3.577 -0.647 -0.761) 3.714 4.079 ( 4.070 -0.330 0.674) 4.139 4.382 ( -4.082 8.991 -0.766) 9.904 4.913 ( 7.696 -7.538 1.071) 10.825======================= Grid point 236 (90/231) =======================q-point: (-0.15 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.490 ( -6.771 -1.899 1.491) 7.189 1.744 ( -9.886 -0.288 1.191) 9.961 2.069 ( 1.590 1.144 3.592) 4.091 2.740 ( -8.169 -3.796 -4.141) 9.914 2.850 ( -2.589 7.183 -2.872) 8.157 3.104 ( 2.229 -1.240 -6.430) 6.918 3.300 ( -9.093 2.344 7.850) 12.240 3.463 ( -2.188 -2.338 3.328) 4.618 3.788 ( 3.489 -0.277 -1.295) 3.732 4.121 ( 0.744 -0.432 -1.370) 1.617 4.409 ( 1.780 0.905 0.223) 2.009 5.001 ( 8.099 -2.038 -1.061) 8.418======================= Grid point 237 (91/231) =======================q-point: (-0.08 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( -12.789 0.284 -0.850) 12.821 1.594 ( -9.127 0.484 -2.681) 9.525 2.090 ( -3.450 -0.358 -0.115) 3.470 2.537 ( -3.829 -5.765 -0.123) 6.922 2.856 ( -5.587 7.948 2.698) 10.083 3.081 ( -6.169 4.411 -2.335) 7.935 3.230 ( -1.475 -1.729 6.784) 7.154 3.483 ( 5.221 0.527 1.841) 5.561 3.798 ( -1.642 0.143 -2.890) 3.328 4.078 ( -3.413 -1.977 -1.663) 4.280 4.470 ( 9.059 -7.692 0.924) 11.920 5.136 ( 7.315 2.637 -4.479) 8.974======================= Grid point 243 (92/231) =======================q-point: ( 0.38 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( -0.000 6.845 -6.873) 9.700 1.526 ( -0.000 5.450 -8.128) 9.786 2.079 ( -0.000 10.144 -7.462) 12.593 2.303 ( 0.000 8.430 9.408) 12.632 2.787 ( 0.000 -10.829 9.864) 14.648 2.901 ( 0.000 13.010 8.499) 15.540 3.223 ( -0.000 -1.191 -5.939) 6.057 3.717 ( -0.000 2.408 -1.308) 2.740 3.807 ( 0.000 1.917 2.002) 2.772 3.863 ( -0.000 -0.330 -1.814) 1.843 4.361 ( -0.000 -13.719 -1.764) 13.831 5.408 ( -0.000 -1.666 -4.521) 4.818======================= Grid point 244 (93/231) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( -0.053 3.117 -5.854) 6.632 1.664 ( 9.823 5.617 -6.292) 12.947 2.151 ( 1.018 4.053 -1.415) 4.412 2.406 ( -2.052 8.112 8.041) 11.605 2.706 ( -1.709 -3.666 4.215) 5.842 3.073 ( -0.322 5.210 1.372) 5.397 3.232 ( 5.805 3.973 0.497) 7.052 3.669 ( -2.274 -4.646 3.872) 6.461 3.811 ( -1.678 4.787 -2.614) 5.707 3.952 ( 6.557 0.094 -1.995) 6.855 4.252 ( 2.267 -10.140 -1.587) 10.511 5.308 ( -7.746 -1.085 -4.064) 8.814======================= Grid point 245 (94/231) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.544 ( 6.828 4.395 1.030) 8.185 1.910 ( 11.892 7.442 -1.885) 14.154 2.176 ( 1.927 -3.969 3.414) 5.578 2.441 ( -1.501 2.658 4.054) 5.075 2.726 ( -0.294 9.179 -2.146) 9.431 2.972 ( -6.173 -4.882 -7.364) 10.778 3.466 ( 8.497 6.900 5.394) 12.202 3.626 ( 1.215 -4.125 5.183) 6.735 3.784 ( -4.315 1.098 -1.859) 4.825 4.031 ( 1.726 2.095 -4.319) 5.101 4.253 ( 8.400 -7.209 0.572) 11.084 5.115 ( -11.865 0.040 -3.016) 12.242======================= Grid point 246 (95/231) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( 5.816 3.443 3.448) 7.588 2.153 ( 2.709 5.335 2.357) 6.431 2.201 ( 4.651 0.515 7.835) 9.126 2.493 ( 8.579 -0.874 -3.610) 9.349 2.692 ( -7.608 -6.974 -5.470) 11.680 2.895 ( 0.022 12.509 -6.064) 13.902 3.604 ( 3.571 -2.374 -1.193) 4.451 3.664 ( -0.548 -2.192 5.290) 5.752 3.712 ( -0.475 2.171 2.881) 3.639 4.034 ( -2.001 2.072 -3.283) 4.368 4.373 ( 9.760 -2.535 0.545) 10.098 4.901 ( -11.318 -0.164 -1.548) 11.425======================= Grid point 247 (96/231) =======================q-point: ( 0.69 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.786 ( -1.366 -0.216 2.318) 2.699 2.175 ( -3.570 3.299 4.577) 6.676 2.246 ( -4.338 -3.039 -1.134) 5.417 2.514 ( 1.274 -2.642 -2.293) 3.723 2.718 ( 11.773 3.355 -1.848) 12.381 3.044 ( 5.400 9.981 -3.400) 11.847 3.531 ( -5.454 -4.649 1.213) 7.268 3.663 ( 0.236 2.033 0.152) 2.052 3.744 ( 0.168 -3.727 1.797) 4.141 4.004 ( -1.649 1.119 -0.430) 2.039 4.521 ( 4.886 5.236 -0.171) 7.163 4.725 ( -4.999 -5.203 -0.035) 7.215======================= Grid point 248 (97/231) =======================q-point: (-0.23 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( -5.806 -1.635 0.841) 6.090 2.070 ( -6.704 -5.723 -0.737) 8.845 2.144 ( -6.697 5.565 4.136) 9.640 2.615 ( 9.599 -0.908 -1.774) 9.803 2.868 ( 1.920 3.566 -2.355) 4.685 3.231 ( 4.342 3.050 -4.970) 7.270 3.393 ( -3.646 -3.078 4.817) 6.780 3.629 ( -4.861 -0.849 0.956) 5.027 3.711 ( -0.772 0.652 -0.249) 1.041 4.011 ( 2.342 -1.076 0.059) 2.578 4.535 ( -7.405 1.123 -0.275) 7.495 4.724 ( 8.708 -1.243 0.066) 8.796======================= Grid point 249 (98/231) =======================q-point: (-0.15 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( -5.797 0.256 1.407) 5.971 1.909 ( -7.718 -1.841 1.428) 8.062 2.110 ( -3.554 3.953 4.902) 7.231 2.757 ( 5.744 -0.833 -2.459) 6.303 2.856 ( -1.046 -4.239 -2.360) 4.963 3.118 ( -7.257 0.713 -7.993) 10.820 3.393 ( -0.562 -5.949 5.700) 8.258 3.586 ( -5.854 6.914 4.062) 9.928 3.720 ( 2.709 0.805 -0.966) 2.987 4.057 ( 4.401 -1.588 -1.647) 4.960 4.394 ( -4.020 -8.254 0.444) 9.192 4.886 ( 6.918 5.751 -1.612) 9.139======================= Grid point 250 (99/231) =======================q-point: (-0.08 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( -8.297 3.109 -2.395) 9.178 1.768 ( -9.261 1.486 1.191) 9.454 2.137 ( -0.335 2.282 6.660) 7.048 2.593 ( -10.140 -6.784 -5.327) 13.312 2.906 ( 4.675 -1.178 2.525) 5.442 3.089 ( 4.133 1.368 -5.221) 6.798 3.315 ( -3.866 -3.006 4.313) 6.526 3.531 ( -7.482 5.421 4.601) 10.322 3.787 ( 2.401 1.167 -1.732) 3.182 4.092 ( 0.036 -1.079 -3.091) 3.274 4.258 ( 2.358 -13.165 0.864) 13.403 5.056 ( 6.013 6.664 -3.527) 9.645======================= Grid point 257 (100/231) =======================q-point: ( 0.46 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( -0.000 -2.112 -9.163) 9.403 1.515 ( -0.000 3.386 -5.955) 6.850 2.151 ( 0.000 -3.947 4.019) 5.633 2.581 ( 0.000 10.971 11.424) 15.839 2.714 ( 0.000 2.925 0.371) 2.948 3.132 ( -0.000 -3.238 -8.234) 8.848 3.225 ( 0.000 12.348 6.614) 14.008 3.634 ( 0.000 -9.474 4.303) 10.405 3.855 ( 0.000 1.570 1.353) 2.072 3.875 ( -0.000 1.526 -4.096) 4.371 4.160 ( -0.000 -4.395 -3.237) 5.458 5.351 ( -0.000 -1.230 -3.692) 3.891======================= Grid point 258 (101/231) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.466 ( 4.668 0.736 -1.275) 4.894 1.664 ( 13.449 1.135 -5.871) 14.718 2.109 ( 0.979 -7.759 5.848) 9.765 2.635 ( -7.068 9.013 7.683) 13.792 2.803 ( 1.138 7.759 -0.992) 7.904 3.015 ( -5.080 -1.855 -8.101) 9.740 3.410 ( 6.397 5.338 0.513) 8.348 3.564 ( 1.120 -7.260 8.338) 11.113 3.844 ( -2.301 0.292 -2.356) 3.307 3.944 ( 6.969 0.283 -1.053) 7.054 4.128 ( 0.623 -1.569 -2.252) 2.815 5.271 ( -6.715 -0.269 -2.856) 7.302======================= Grid point 259 (102/231) =======================q-point: ( 0.62 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 9.034 0.322 1.033) 9.099 1.952 ( 17.782 1.705 -3.870) 18.278 2.099 ( 4.493 -4.760 6.945) 9.543 2.607 ( -8.677 8.361 5.095) 13.082 2.723 ( -6.590 -7.696 -6.216) 11.887 3.013 ( -0.451 11.208 -2.523) 11.497 3.486 ( 4.507 -5.287 -3.247) 7.669 3.613 ( 4.175 -1.348 7.603) 8.778 3.789 ( -3.600 0.765 -0.757) 3.757 4.065 ( 1.955 3.436 -2.907) 4.907 4.155 ( 8.552 -3.379 0.750) 9.226 5.108 ( -11.091 0.697 -1.698) 11.242======================= Grid point 260 (103/231) =======================q-point: (-0.31 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 5.686 -2.413 -0.421) 6.192 2.109 ( 6.097 -1.697 -2.385) 6.763 2.273 ( 4.630 -5.042 -2.483) 7.282 2.536 ( 5.504 0.416 2.356) 6.002 2.596 ( -7.107 6.393 4.053) 10.383 3.092 ( -0.188 4.715 1.104) 4.847 3.501 ( 2.869 -2.231 -2.994) 4.708 3.671 ( 2.904 -1.511 1.665) 3.672 3.727 ( -3.529 -1.353 -0.126) 3.781 4.058 ( -2.784 1.336 -1.088) 3.274 4.347 ( 12.694 -0.128 0.566) 12.708 4.901 ( -12.637 0.668 -0.619) 12.670======================= Grid point 261 (104/231) =======================q-point: (-0.23 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( -0.792 -3.860 -2.306) 4.565 2.093 ( -4.445 -6.600 -3.250) 8.596 2.227 ( 5.341 -1.727 -3.489) 6.610 2.562 ( -4.845 6.662 3.094) 8.799 2.792 ( 9.918 2.044 4.974) 11.282 3.129 ( 4.632 -4.026 5.206) 8.048 3.484 ( -5.695 2.199 -3.908) 7.248 3.653 ( -0.140 -3.092 -1.132) 3.296 3.712 ( 2.312 0.720 -0.861) 2.570 4.011 ( -2.980 0.108 0.180) 2.988 4.527 ( 5.676 -5.070 0.426) 7.623 4.725 ( -6.192 5.532 -0.044) 8.303======================= Grid point 262 (105/231) =======================q-point: (-0.15 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.667 ( -1.895 -1.955 -0.502) 2.769 1.965 ( -3.234 -3.848 -1.197) 5.167 2.261 ( -2.221 2.172 1.306) 3.370 2.603 ( 4.087 2.310 -0.703) 4.747 2.843 ( -1.490 -5.616 1.797) 6.081 3.175 ( -0.132 -6.759 0.268) 6.766 3.364 ( -3.099 -0.424 -0.366) 3.149 3.674 ( 1.717 3.694 -0.329) 4.087 3.754 ( -0.140 2.943 0.195) 2.952 3.971 ( 0.095 -1.893 -0.584) 1.983 4.388 ( -6.063 -10.481 0.256) 12.111 4.851 ( 5.660 9.089 -0.343) 10.712======================= Grid point 263 (106/231) =======================q-point: (-0.08 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.634 ( -3.395 3.036 -1.187) 4.707 1.890 ( -3.039 -1.080 1.622) 3.610 2.232 ( -4.242 3.678 5.595) 7.927 2.680 ( -8.378 -7.339 -4.202) 11.904 2.728 ( 9.316 -2.270 -1.806) 9.757 3.037 ( -2.236 -6.783 0.425) 7.155 3.346 ( -1.362 -0.367 -0.320) 1.447 3.734 ( -3.641 2.561 2.274) 4.999 3.762 ( -0.265 5.222 1.874) 5.555 3.990 ( 5.713 -3.557 -3.162) 7.436 4.183 ( -5.316 -10.047 0.153) 11.368 5.028 ( 4.857 7.603 -1.275) 9.112======================= Grid point 271 (107/231) =======================q-point: ( 0.54 0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -0.000 -0.364 -0.550) 0.659 1.551 ( -0.000 2.394 -0.351) 2.420 2.039 ( 0.000 -6.793 5.127) 8.510 2.804 ( 0.000 2.474 2.036) 3.204 2.857 ( -0.000 8.483 -2.592) 8.870 3.029 ( -0.000 -0.005 -1.971) 1.971 3.354 ( -0.000 -1.727 -7.127) 7.333 3.529 ( 0.000 -3.561 11.575) 12.110 3.857 ( -0.000 0.261 -1.830) 1.848 3.879 ( -0.000 0.308 -0.146) 0.341 4.119 ( -0.000 0.845 -2.114) 2.277 5.320 ( -0.000 0.255 -2.272) 2.286======================= Grid point 272 (108/231) =======================q-point: (-0.38 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.470 ( 5.395 0.500 1.311) 5.575 1.699 ( 12.772 3.062 3.127) 13.501 2.022 ( 2.050 -2.554 4.148) 5.285 2.721 ( -5.313 -8.693 -8.661) 13.372 2.838 ( -6.197 5.904 2.097) 8.812 3.093 ( 1.262 5.060 3.948) 6.540 3.348 ( 3.878 -1.444 -8.509) 9.462 3.544 ( 2.899 -4.742 6.832) 8.808 3.847 ( -2.147 1.310 0.111) 2.518 3.948 ( 7.520 0.508 -0.079) 7.538 4.120 ( -0.683 1.087 -1.036) 1.650 5.266 ( -6.308 1.114 -1.415) 6.560======================= Grid point 273 (109/231) =======================q-point: (-0.31 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.579 ( 7.223 -1.945 -0.997) 7.547 1.966 ( 10.039 1.113 -2.470) 10.398 2.105 ( 7.191 -0.842 5.597) 9.151 2.499 ( -3.526 -6.588 -3.979) 8.466 2.803 ( -5.412 5.357 1.907) 7.850 3.115 ( -1.275 -4.220 7.389) 8.605 3.409 ( 5.364 2.698 -9.905) 11.583 3.582 ( 4.304 -3.586 3.118) 6.411 3.797 ( -4.648 0.070 -0.215) 4.653 4.104 ( -0.322 -0.599 0.862) 1.098 4.140 ( 10.705 3.390 -0.420) 11.237 5.120 ( -11.182 1.157 -0.527) 11.254======================= Grid point 274 (110/231) =======================q-point: (-0.23 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.647 ( 4.262 -4.603 -3.571) 7.219 2.034 ( 2.093 -11.188 -7.148) 13.440 2.096 ( 1.264 0.981 -4.003) 4.311 2.636 ( 12.415 4.125 9.481) 16.157 2.770 ( -5.043 5.395 2.624) 7.837 3.044 ( -1.085 -8.920 8.997) 12.715 3.506 ( 6.094 1.788 -9.462) 11.395 3.610 ( 0.643 -4.231 -1.224) 4.451 3.702 ( -4.250 0.963 0.713) 4.416 4.076 ( -2.699 0.813 1.130) 3.037 4.370 ( 10.082 1.795 0.306) 10.245 4.920 ( -11.651 1.587 0.368) 11.764======================= Grid point 275 (111/231) =======================q-point: (-0.15 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.620 ( 1.752 -5.778 -2.711) 6.619 1.933 ( 1.216 -7.273 -3.477) 8.153 2.164 ( 5.630 -0.193 -6.352) 8.490 2.728 ( -3.866 3.066 3.839) 6.251 2.816 ( -1.976 -1.869 5.888) 6.486 3.042 ( 7.064 -4.675 8.050) 11.686 3.444 ( -6.785 -4.273 -5.137) 9.523 3.637 ( 7.972 -0.316 -6.331) 10.185 3.708 ( 0.283 2.088 1.352) 2.503 4.038 ( -3.936 2.097 2.203) 4.974 4.397 ( -5.145 -7.280 -0.200) 8.917 4.871 ( 1.568 8.053 1.367) 8.317======================= Grid point 285 (112/231) =======================q-point: (-0.38 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( 0.000 5.379 6.499) 8.436 1.606 ( 0.000 1.366 5.304) 5.477 2.010 ( 0.000 1.648 2.440) 2.945 2.653 ( -0.000 -9.735 -10.721) 14.481 2.884 ( -0.000 -6.194 -0.042) 6.194 3.148 ( 0.000 5.244 7.580) 9.217 3.298 ( -0.000 2.820 -12.292) 12.611 3.478 ( 0.000 -4.908 6.116) 7.842 3.865 ( -0.000 -1.125 -1.605) 1.960 3.901 ( 0.000 2.451 2.381) 3.417 4.139 ( 0.000 1.734 -0.058) 1.735 5.334 ( -0.000 2.021 -0.958) 2.237======================= Grid point 286 (113/231) =======================q-point: (-0.31 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( -0.603 1.995 4.259) 4.742 1.784 ( 11.249 0.963 4.642) 12.207 2.064 ( 1.730 3.861 1.996) 4.678 2.470 ( -3.517 -8.850 -7.898) 12.372 2.823 ( 1.393 -7.367 0.160) 7.499 3.170 ( -4.117 0.366 7.667) 8.710 3.288 ( 4.293 -4.034 -9.538) 11.210 3.518 ( 2.353 3.308 1.403) 4.295 3.858 ( -1.196 -0.271 -0.844) 1.488 3.970 ( 7.017 0.789 1.645) 7.250 4.155 ( -0.677 3.020 0.483) 3.132 5.295 ( -6.763 2.281 -0.482) 7.153======================= Grid point 287 (114/231) =======================q-point: (-0.23 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.543 ( 1.694 -1.825 0.768) 2.605 1.856 ( 2.511 -11.831 -5.600) 13.328 2.098 ( -0.471 2.697 -4.576) 5.333 2.506 ( 10.711 3.702 9.204) 14.599 2.773 ( 1.251 -8.323 1.875) 8.623 3.101 ( -4.770 -1.140 6.507) 8.149 3.319 ( 7.388 -4.724 -8.597) 12.280 3.565 ( 0.457 -0.174 -2.555) 2.601 3.806 ( -4.138 0.883 0.651) 4.281 4.097 ( 2.599 -1.156 2.529) 3.806 4.246 ( 7.421 7.555 -0.215) 10.592 5.148 ( -11.853 1.746 0.165) 11.982======================= Grid point 288 (115/231) =======================q-point: (-0.15 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( 1.000 -7.558 -2.664) 8.076 1.763 ( 4.681 -10.616 -2.925) 11.965 2.116 ( 0.852 2.528 -5.930) 6.502 2.691 ( 0.253 -8.939 5.947) 10.739 2.804 ( 10.966 2.102 6.644) 12.993 3.046 ( -4.014 3.159 5.592) 7.574 3.380 ( 7.443 -6.376 -8.612) 13.047 3.505 ( -2.001 -3.282 -5.298) 6.545 3.771 ( -2.103 2.583 2.184) 3.983 4.101 ( -0.922 -0.103 2.712) 2.866 4.412 ( 0.500 2.461 -0.496) 2.560 4.987 ( -6.972 4.710 1.960) 8.640======================= Grid point 299 (116/231) =======================q-point: (-0.31 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.635 ( 0.000 3.242 5.102) 6.045 1.650 ( 0.000 -2.242 7.441) 7.772 2.109 ( 0.000 5.859 1.266) 5.994 2.371 ( -0.000 -10.228 -9.979) 14.290 2.722 ( -0.000 -6.603 0.039) 6.603 3.114 ( -0.000 -13.712 -3.507) 14.153 3.265 ( 0.000 2.002 5.459) 5.815 3.580 ( -0.000 9.810 -1.524) 9.928 3.821 ( -0.000 -1.829 -2.066) 2.759 3.930 ( 0.000 -1.185 1.585) 1.979 4.203 ( 0.000 4.997 1.192) 5.137 5.383 ( -0.000 3.082 -0.546) 3.130======================= Grid point 300 (117/231) =======================q-point: (-0.23 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.567 ( -3.697 -1.363 4.987) 6.356 1.682 ( 1.359 -12.427 -3.800) 13.066 2.129 ( -1.982 1.500 -3.569) 4.349 2.369 ( 10.189 -0.002 3.665) 10.828 2.688 ( 0.529 -3.902 1.772) 4.318 3.002 ( 4.546 -13.581 -1.989) 14.459 3.275 ( -1.616 1.302 2.275) 3.079 3.601 ( -4.199 3.764 -3.338) 6.553 3.838 ( 0.291 -1.818 0.557) 1.923 3.981 ( 7.788 -0.536 1.000) 7.870 4.278 ( 0.928 9.621 0.874) 9.705 5.345 ( -7.573 2.788 -0.470) 8.084======================= Grid point 301 (118/231) =======================q-point: (-0.15 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( -3.310 -13.287 -5.396) 14.718 1.589 ( 3.297 -8.075 2.039) 8.957 2.105 ( 0.082 -1.468 -1.939) 2.433 2.610 ( 8.124 -1.756 -0.116) 8.312 2.659 ( 3.916 -1.747 8.061) 9.131 2.997 ( 7.738 -8.161 -0.582) 11.261 3.264 ( -0.864 0.753 -2.075) 2.371 3.533 ( -4.285 1.156 -5.044) 6.718 3.807 ( -0.724 -2.313 2.279) 3.327 4.078 ( 3.265 -2.275 1.621) 4.297 4.447 ( 3.061 11.889 0.592) 12.291 5.196 ( -11.039 2.918 0.821) 11.448======================= Grid point 313 (119/231) =======================q-point: (-0.23 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.531 ( -0.000 -12.918 -1.137) 12.968 1.580 ( -0.000 -9.843 -2.761) 10.222 2.181 ( 0.000 -2.751 0.396) 2.780 2.212 ( 0.000 -1.157 0.901) 1.466 2.687 ( 0.000 1.455 1.508) 2.095 2.830 ( 0.000 -9.854 1.847) 10.025 3.291 ( 0.000 -1.521 0.825) 1.730 3.727 ( 0.000 3.543 0.242) 3.551 3.780 ( -0.000 -1.100 -0.508) 1.211 3.883 ( -0.000 -3.126 -0.100) 3.127 4.385 ( 0.000 12.988 0.640) 13.004 5.442 ( -0.000 3.181 -1.187) 3.395======================= Grid point 314 (120/231) =======================q-point: (-0.15 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( -4.995 -18.788 -9.354) 21.574 1.475 ( 2.428 -10.899 0.902) 11.203 2.069 ( -0.981 -8.914 3.473) 9.617 2.375 ( 12.944 -1.886 0.410) 13.087 2.666 ( -2.848 -0.704 -2.704) 3.989 2.843 ( 4.239 -0.123 8.126) 9.166 3.265 ( -0.204 -2.236 -2.628) 3.457 3.642 ( -6.491 2.694 -1.845) 7.266 3.773 ( 0.298 -5.535 2.400) 6.041 3.963 ( 7.232 -1.543 0.047) 7.395 4.552 ( 1.699 16.236 0.914) 16.350 5.396 ( -7.823 2.730 -1.028) 8.349======================= Grid point 327 (121/231) =======================q-point: (-0.15 -0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.167 ( -0.000 -18.429 -8.546) 20.314 1.258 ( -0.000 -17.564 -7.153) 18.964 1.904 ( -0.000 -23.208 0.471) 23.213 2.299 ( 0.000 4.913 9.575) 10.761 2.689 ( -0.000 2.796 -8.408) 8.860 2.872 ( 0.000 3.472 13.279) 13.725 3.219 ( -0.000 -4.211 -4.660) 6.281 3.696 ( 0.000 -6.503 3.479) 7.376 3.776 ( 0.000 0.247 1.757) 1.775 3.845 ( -0.000 0.038 -2.638) 2.638 4.713 ( 0.000 18.020 1.068) 18.052 5.490 ( -0.000 2.666 -2.558) 3.695======================= Grid point 370 (122/231) =======================q-point: ( 0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.389 ( 0.000 -0.000 19.753) 19.753 0.389 ( 0.000 -0.000 19.753) 19.753 0.598 ( 0.000 -0.000 30.523) 30.523 2.557 ( -0.000 0.000 -13.098) 13.098 2.557 ( -0.000 0.000 -13.098) 13.098 3.010 ( 0.000 -0.000 9.714) 9.714 3.010 ( 0.000 -0.000 9.714) 9.714 3.395 ( -0.000 0.000 -10.846) 10.846 3.821 ( -0.000 0.000 -0.724) 0.724 3.821 ( -0.000 0.000 -0.724) 0.724 4.708 ( 0.000 -0.000 4.323) 4.323 5.738 ( -0.000 0.000 -0.444) 0.444======================= Grid point 371 (123/231) =======================q-point: ( 0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.421 ( 4.258 2.458 13.903) 14.747 0.511 ( 4.250 2.454 17.773) 18.438 1.029 ( 20.637 11.915 15.110) 28.217 2.429 ( -1.214 -0.701 -10.363) 10.458 2.650 ( 5.776 3.335 -12.901) 14.523 2.927 ( -5.101 -2.945 10.165) 11.748 3.193 ( 7.062 4.077 9.096) 12.216 3.319 ( 1.536 0.887 -12.565) 12.690 3.841 ( 0.651 0.376 0.098) 0.758 3.955 ( 2.366 1.366 2.254) 3.542 5.048 ( 13.026 7.521 -14.173) 20.667 5.554 ( -13.110 -7.569 1.852) 15.251======================= Grid point 372 (124/231) =======================q-point: ( 0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.638 ( 11.066 6.389 5.071) 13.748 0.719 ( 9.533 5.504 6.461) 12.763 1.471 ( 14.345 8.282 -1.790) 16.660 2.487 ( 8.254 4.765 1.745) 9.689 2.732 ( 3.308 1.910 -7.992) 8.858 2.854 ( -2.427 -1.401 6.048) 6.666 3.294 ( 2.111 1.219 -2.145) 3.247 3.428 ( 7.103 4.101 -1.040) 8.268 3.851 ( 0.118 0.068 0.651) 0.665 3.963 ( -2.043 -1.180 4.769) 5.320 5.146 ( -6.841 -3.949 -0.303) 7.905 5.227 ( -7.544 -4.355 -9.722) 13.054======================= Grid point 373 (125/231) =======================q-point: ( 0.38 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( 13.687 7.902 -0.280) 15.807 0.965 ( 10.783 6.226 -1.950) 12.603 1.704 ( 9.021 5.208 -8.352) 13.352 2.709 ( -3.966 -2.290 7.917) 9.146 2.794 ( 14.550 8.400 11.000) 20.081 2.902 ( 5.670 3.273 -8.646) 10.845 3.324 ( 0.111 0.064 1.980) 1.984 3.561 ( 5.069 2.927 -4.110) 7.153 3.851 ( -0.283 -0.163 1.001) 1.052 3.892 ( -5.255 -3.034 2.438) 6.540 4.753 ( -18.873 -10.896 0.203) 21.793 5.197 ( 0.580 0.335 -8.031) 8.059======================= Grid point 374 (126/231) =======================q-point: ( 0.46 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.204 ( 10.911 6.300 -5.581) 13.780 1.250 ( 13.491 7.789 -3.707) 16.013 1.901 ( 10.074 5.816 -3.208) 12.066 2.640 ( -4.421 -2.552 10.774) 11.922 3.019 ( 6.711 3.874 -9.717) 12.428 3.106 ( 5.618 3.244 7.352) 9.805 3.314 ( -1.409 -0.814 9.059) 9.204 3.605 ( -1.731 -0.999 -7.839) 8.089 3.784 ( -0.212 -0.122 -0.571) 0.622 3.845 ( -0.561 -0.324 1.377) 1.521 4.353 ( -14.539 -8.394 -1.436) 16.849 5.185 ( 0.128 0.074 -3.872) 3.875======================= Grid point 375 (127/231) =======================q-point: ( 0.54 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( 10.272 5.931 -6.769) 13.657 1.523 ( 11.142 6.433 -6.216) 14.289 2.147 ( 10.844 6.261 1.238) 12.583 2.569 ( -4.945 -2.855 11.580) 12.911 3.003 ( -11.855 -6.845 -3.303) 14.082 3.144 ( 6.343 3.662 -8.385) 11.133 3.203 ( -9.727 -5.616 6.672) 13.064 3.657 ( 7.082 4.089 3.634) 8.949 3.834 ( -0.825 -0.477 1.882) 2.110 3.873 ( 5.815 3.357 -2.115) 7.040 4.079 ( -8.886 -5.130 -3.255) 10.765 5.182 ( 0.365 0.211 -0.645) 0.771======================= Grid point 376 (128/231) =======================q-point: ( 0.62 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( 6.810 3.932 -7.796) 11.073 1.718 ( 7.400 4.272 -7.736) 11.527 2.317 ( 0.653 0.377 -5.233) 5.287 2.476 ( -6.279 -3.625 11.178) 13.324 2.775 ( -1.127 -0.650 -0.372) 1.353 3.015 ( -8.527 -4.923 9.683) 13.810 3.252 ( 4.757 2.746 -6.160) 8.253 3.778 ( -0.141 -0.081 -0.327) 0.365 3.819 ( -1.009 -0.583 2.256) 2.539 3.922 ( -2.072 -1.196 -3.464) 4.209 4.000 ( 4.759 2.748 1.272) 5.641 5.202 ( 1.283 0.740 1.891) 2.402======================= Grid point 377 (129/231) =======================q-point: (-0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 0.444 0.256 -5.114) 5.139 1.808 ( 1.986 1.146 -6.746) 7.125 2.224 ( -2.272 -1.312 -10.042) 10.379 2.352 ( -6.633 -3.829 8.326) 11.313 2.798 ( -4.487 -2.590 4.841) 7.091 3.013 ( 8.453 4.881 6.859) 11.930 3.317 ( 2.057 1.188 -3.398) 4.146 3.646 ( -7.057 -4.074 -5.683) 9.935 3.803 ( -0.901 -0.520 1.934) 2.197 3.941 ( 1.174 0.678 -0.110) 1.360 4.100 ( 3.648 2.106 2.378) 4.838 5.255 ( 2.426 1.401 3.662) 4.610======================= Grid point 378 (130/231) =======================q-point: (-0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.647 ( -2.416 -1.395 2.716) 3.893 1.742 ( -7.011 -4.048 -0.430) 8.107 2.170 ( -1.181 -0.682 -2.149) 2.545 2.254 ( -2.345 -1.354 0.499) 2.753 2.738 ( 0.237 0.137 -4.064) 4.073 3.112 ( -5.874 -3.391 -2.270) 7.152 3.324 ( -0.811 -0.468 -0.404) 1.020 3.571 ( 5.002 2.888 -0.533) 5.800 3.790 ( -0.581 -0.335 0.719) 0.983 3.936 ( -1.693 -0.978 0.835) 2.126 4.201 ( 5.148 2.972 1.424) 6.113 5.332 ( 3.021 1.744 4.425) 5.634======================= Grid point 379 (131/231) =======================q-point: (-0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.498 ( -13.942 -8.050 5.495) 17.011 1.532 ( -9.652 -5.573 7.062) 13.195 2.152 ( -2.646 -1.527 5.890) 6.635 2.248 ( 2.159 1.246 -6.386) 6.855 2.737 ( -2.312 -1.335 -8.356) 8.773 2.874 ( -5.367 -3.099 -7.357) 9.619 3.284 ( -2.778 -1.604 2.326) 3.962 3.729 ( 4.552 2.628 -0.084) 5.257 3.781 ( -0.244 -0.141 -0.746) 0.797 3.875 ( -3.430 -1.980 1.678) 4.302 4.387 ( 11.431 6.600 0.039) 13.200 5.417 ( 2.973 1.716 4.094) 5.343======================= Grid point 384 (132/231) =======================q-point: ( 0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.540 ( 0.000 14.109 9.697) 17.120 0.707 ( 0.000 11.940 15.154) 19.293 1.000 ( 0.000 17.160 19.689) 26.118 2.351 ( -0.000 -5.748 -11.531) 12.884 2.617 ( -0.000 6.401 -12.644) 14.172 3.015 ( 0.000 -1.374 10.981) 11.067 3.153 ( 0.000 3.590 6.532) 7.454 3.289 ( -0.000 2.608 -11.950) 12.231 3.785 ( -0.000 -1.471 -1.208) 1.903 3.954 ( 0.000 1.540 2.364) 2.821 5.014 ( -0.000 12.485 -9.875) 15.918 5.609 ( -0.000 -8.526 -0.299) 8.531======================= Grid point 385 (133/231) =======================q-point: ( 0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.741 ( 0.490 19.168 2.939) 19.399 0.791 ( -4.420 12.730 15.724) 20.708 1.354 ( 10.639 13.749 3.056) 17.651 2.345 ( 8.654 -1.706 -4.183) 9.762 2.662 ( 3.373 4.039 -11.084) 12.270 2.957 ( -6.664 -0.891 10.506) 12.473 3.266 ( 3.311 2.258 -0.629) 4.056 3.342 ( 5.736 5.623 -4.998) 9.461 3.805 ( 2.670 -2.548 0.606) 3.741 3.973 ( 0.909 -1.335 3.234) 3.615 5.084 ( 2.979 -1.754 -5.966) 6.895 5.405 ( -13.054 -5.005 -3.186) 14.339======================= Grid point 386 (134/231) =======================q-point: ( 0.38 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.917 ( 0.030 14.068 10.996) 17.855 0.978 ( 4.000 16.960 -2.635) 17.624 1.600 ( 7.434 8.863 -8.633) 14.434 2.579 ( 15.319 0.778 -0.191) 15.340 2.764 ( 6.320 6.131 -1.325) 8.904 2.864 ( -4.991 -2.277 9.124) 10.646 3.329 ( 1.447 3.364 -1.836) 4.096 3.479 ( 5.770 2.443 -4.727) 7.850 3.798 ( -0.012 -5.242 3.953) 6.565 3.977 ( -1.035 0.691 0.934) 1.556 4.965 ( -11.678 -11.975 2.330) 16.888 5.165 ( -4.750 1.262 -9.720) 10.892======================= Grid point 387 (135/231) =======================q-point: ( 0.46 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.105 ( 4.384 10.625 4.009) 12.173 1.228 ( 6.394 16.759 -4.059) 18.391 1.800 ( 8.490 9.239 -5.320) 13.628 2.711 ( -0.627 -1.830 3.583) 4.071 2.832 ( 7.252 -4.152 -3.519) 9.067 3.043 ( 10.426 7.128 8.528) 15.239 3.364 ( 0.169 1.120 3.941) 4.100 3.549 ( 1.951 0.183 -9.600) 9.798 3.737 ( -0.673 -5.112 5.028) 7.202 3.954 ( -3.474 3.526 -2.033) 5.351 4.585 ( -18.865 -5.877 -0.149) 19.760 5.125 ( 2.140 -3.578 -4.485) 6.124======================= Grid point 388 (136/231) =======================q-point: ( 0.54 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.303 ( 6.660 8.072 -0.464) 10.475 1.495 ( 6.509 15.780 -4.209) 17.581 2.048 ( 9.768 9.578 -0.212) 13.682 2.649 ( -4.279 -3.786 10.422) 11.886 2.940 ( 9.835 -4.128 -8.491) 13.633 3.096 ( -5.571 -7.079 -4.022) 9.865 3.376 ( -7.764 1.831 5.320) 9.588 3.568 ( 8.052 2.984 2.964) 9.084 3.770 ( 4.109 0.732 0.315) 4.185 3.932 ( -2.474 4.703 -3.268) 6.238 4.242 ( -15.387 -1.872 -0.888) 15.526 5.125 ( 3.347 -4.445 -0.837) 5.627======================= Grid point 389 (137/231) =======================q-point: ( 0.62 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.479 ( 6.483 4.869 -3.897) 8.996 1.722 ( 3.613 13.812 -5.330) 15.239 2.287 ( 5.577 6.124 -0.529) 8.300 2.561 ( -4.498 -4.955 10.120) 12.132 2.798 ( -7.405 -7.874 -5.787) 12.261 3.063 ( 5.007 -2.732 -2.826) 6.365 3.273 ( -6.921 4.213 3.347) 8.767 3.746 ( 4.644 1.826 2.202) 5.454 3.840 ( 2.333 0.791 3.176) 4.019 3.932 ( -1.434 0.640 -7.143) 7.314 4.034 ( -6.851 3.970 1.762) 8.111 5.146 ( 3.903 -4.042 1.515) 5.820======================= Grid point 390 (138/231) =======================q-point: (-0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.585 ( 4.079 0.709 -6.467) 7.678 1.842 ( -1.153 8.131 -4.527) 9.377 2.246 ( -6.342 -1.964 -7.972) 10.375 2.464 ( -4.920 -1.882 5.660) 7.731 2.801 ( 6.687 0.336 3.483) 7.547 3.043 ( -4.944 2.577 9.349) 10.885 3.278 ( 2.148 2.663 -4.869) 5.951 3.713 ( -6.264 -3.172 -4.502) 8.341 3.832 ( -0.758 -1.142 1.245) 1.851 3.950 ( 0.915 5.586 0.377) 5.673 4.067 ( 2.135 2.495 1.638) 3.670 5.190 ( 4.778 -3.620 2.979) 6.694======================= Grid point 391 (139/231) =======================q-point: (-0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 2.299 -2.465 -4.152) 5.348 1.826 ( -5.392 1.106 -0.451) 5.523 2.116 ( -2.078 -4.904 -1.283) 5.479 2.415 ( -4.874 7.840 -2.834) 9.657 2.795 ( -5.721 -0.277 2.270) 6.161 3.134 ( 3.333 2.941 6.164) 7.600 3.293 ( -0.051 -2.527 -4.738) 5.370 3.556 ( -4.346 -1.315 -2.484) 5.175 3.831 ( 0.205 0.449 1.561) 1.637 3.994 ( -2.827 6.468 -0.744) 7.098 4.145 ( 4.463 1.222 1.574) 4.888 5.255 ( 5.729 -3.887 3.462) 7.741======================= Grid point 392 (140/231) =======================q-point: (-0.15 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.580 ( -2.861 -7.435 3.730) 8.796 1.652 ( -9.904 -4.807 0.956) 11.050 2.102 ( 2.946 -1.533 1.721) 3.740 2.398 ( -7.324 10.906 -1.654) 13.241 2.723 ( -1.707 0.362 -6.127) 6.370 3.005 ( -13.226 -3.305 -2.738) 13.905 3.288 ( 1.445 -2.119 -0.269) 2.579 3.571 ( 5.608 -2.939 2.836) 6.938 3.841 ( -0.951 0.308 0.102) 1.004 3.988 ( -4.944 6.873 -0.432) 8.478 4.283 ( 8.135 5.819 -0.119) 10.003 5.329 ( 6.359 -4.602 2.870) 8.358======================= Grid point 398 (141/231) =======================q-point: ( 0.31 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( 0.000 19.730 2.022) 19.834 1.030 ( 0.000 12.560 7.442) 14.599 1.452 ( 0.000 18.872 4.919) 19.502 2.203 ( -0.000 -2.738 -5.813) 6.426 2.635 ( -0.000 2.775 -7.520) 8.015 3.062 ( 0.000 -1.879 11.650) 11.800 3.228 ( 0.000 1.299 1.401) 1.910 3.363 ( -0.000 10.177 -8.839) 13.479 3.761 ( 0.000 -0.258 0.179) 0.314 3.952 ( 0.000 -2.586 3.584) 4.420 4.991 ( -0.000 -9.593 -2.429) 9.896 5.472 ( -0.000 -2.473 -5.861) 6.362======================= Grid point 399 (142/231) =======================q-point: ( 0.38 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.115 ( -0.668 16.714 -3.255) 17.041 1.161 ( -2.266 14.801 9.097) 17.520 1.615 ( 0.028 14.662 -7.166) 16.319 2.312 ( 12.885 -0.315 -3.128) 13.263 2.702 ( 5.746 5.459 1.061) 7.997 2.995 ( -6.973 -3.399 11.577) 13.936 3.282 ( 3.985 -1.594 -0.507) 4.322 3.456 ( 1.373 10.643 -8.802) 13.879 3.772 ( 0.201 -2.099 3.854) 4.393 3.959 ( 2.342 -1.098 1.131) 2.824 4.871 ( 1.159 -15.549 -0.071) 15.592 5.340 ( -10.428 0.540 -7.299) 12.740======================= Grid point 400 (143/231) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( -0.449 12.199 -1.477) 12.296 1.328 ( 0.856 17.223 5.926) 18.234 1.778 ( 4.726 14.810 -6.896) 17.007 2.493 ( 12.340 -3.440 -10.595) 16.624 2.859 ( -6.641 -5.608 11.138) 14.128 2.960 ( 10.524 8.157 9.177) 16.171 3.312 ( 3.506 -3.625 -0.974) 5.136 3.552 ( 0.411 9.523 -9.135) 13.203 3.735 ( -1.830 -4.305 7.025) 8.440 3.992 ( 0.644 1.130 -2.517) 2.833 4.716 ( -2.823 -13.793 1.712) 14.183 5.130 ( -9.781 0.423 -6.787) 11.913======================= Grid point 401 (144/231) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.366 ( 1.125 11.962 2.844) 12.347 1.560 ( 4.021 16.854 2.691) 17.535 2.012 ( 6.839 13.745 -3.047) 15.652 2.638 ( 11.908 -3.117 -10.134) 15.944 2.728 ( -3.547 -7.408 8.365) 11.723 3.081 ( -2.270 -6.282 -2.606) 7.170 3.435 ( 9.387 4.966 7.194) 12.827 3.558 ( -5.011 4.149 -1.482) 6.673 3.728 ( 2.066 0.482 2.054) 2.953 3.983 ( -1.466 1.559 -4.655) 5.123 4.496 ( -12.131 -3.521 0.495) 12.642 5.012 ( 0.454 -4.889 -2.497) 5.509======================= Grid point 402 (145/231) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.508 ( 0.294 10.702 3.032) 11.127 1.798 ( 3.484 15.040 0.346) 15.442 2.253 ( 6.976 9.507 0.087) 11.792 2.604 ( -3.821 -5.802 7.129) 9.954 2.792 ( 3.599 -5.317 -8.940) 11.007 2.889 ( 1.046 -5.995 -7.275) 9.485 3.467 ( -7.694 3.650 4.449) 9.608 3.679 ( 6.681 3.344 3.004) 8.052 3.789 ( 3.846 0.079 3.361) 5.108 3.953 ( -1.820 1.133 -5.733) 6.121 4.274 ( -12.794 4.722 0.004) 13.638 5.006 ( 5.297 -7.109 0.728) 8.895======================= Grid point 403 (146/231) =======================q-point: ( 0.69 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.592 ( -1.722 6.926 0.198) 7.140 1.943 ( -1.422 8.612 -0.590) 8.749 2.328 ( -5.886 -1.369 -3.911) 7.198 2.526 ( -2.392 0.021 1.138) 2.649 2.686 ( 4.647 -1.529 -0.272) 4.900 3.050 ( 10.258 3.218 -2.565) 11.052 3.369 ( -8.881 2.874 3.528) 9.979 3.736 ( 0.342 -2.228 -0.328) 2.278 3.825 ( -2.314 -3.082 -2.638) 4.670 3.960 ( 3.602 3.427 3.275) 5.953 4.173 ( -7.059 8.532 -0.601) 11.090 5.042 ( 6.493 -7.364 2.102) 10.040======================= Grid point 404 (147/231) =======================q-point: (-0.23 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.588 ( -2.876 1.968 -1.985) 4.011 1.935 ( -4.613 2.489 1.572) 5.473 2.146 ( -7.021 -5.779 0.386) 9.101 2.538 ( -1.564 10.209 -7.427) 12.722 2.806 ( 5.555 -1.050 1.370) 5.817 3.211 ( -2.178 6.930 9.879) 12.263 3.257 ( -1.420 -1.963 -6.388) 6.832 3.641 ( -6.768 -1.292 -2.942) 7.492 3.781 ( 2.614 -4.216 1.231) 5.111 4.079 ( 4.784 1.709 2.683) 5.746 4.158 ( -5.312 10.086 -1.479) 11.494 5.091 ( 7.014 -7.930 2.337) 10.842======================= Grid point 405 (148/231) =======================q-point: (-0.15 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( -1.382 -1.888 -0.427) 2.379 1.805 ( -11.161 -4.396 4.820) 12.927 2.063 ( 1.378 -0.178 2.535) 2.891 2.597 ( -2.874 13.185 -9.241) 16.355 2.785 ( -6.106 -1.728 -0.985) 6.422 3.163 ( -2.186 -5.166 -6.531) 8.609 3.242 ( -4.226 3.948 7.407) 9.397 3.539 ( -2.420 -1.724 2.867) 4.129 3.810 ( 3.242 -2.118 -0.213) 3.879 4.115 ( -1.928 1.650 -1.371) 2.884 4.245 ( 3.115 10.708 0.030) 11.152 5.141 ( 7.706 -8.598 1.465) 11.638======================= Grid point 412 (149/231) =======================q-point: ( 0.38 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.275 ( -0.000 9.861 -3.129) 10.345 1.297 ( -0.000 14.922 -3.294) 15.282 1.777 ( -0.000 15.116 -9.474) 17.839 2.204 ( 0.000 3.783 4.797) 6.110 2.717 ( 0.000 7.695 5.370) 9.384 3.045 ( 0.000 -8.341 13.024) 15.466 3.224 ( -0.000 -0.690 -4.027) 4.085 3.537 ( -0.000 11.197 -6.723) 13.060 3.780 ( 0.000 1.297 1.928) 2.323 3.912 ( 0.000 -3.107 1.769) 3.575 4.687 ( -0.000 -17.610 -0.658) 17.622 5.410 ( -0.000 -0.382 -7.186) 7.197======================= Grid point 413 (150/231) =======================q-point: ( 0.46 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( -0.641 7.952 -7.590) 11.012 1.470 ( 4.423 11.872 -0.590) 12.683 1.891 ( 0.206 16.629 -7.533) 18.257 2.306 ( 3.565 2.795 1.366) 4.732 2.911 ( 5.677 7.431 10.419) 14.000 2.934 ( -3.377 -7.734 11.490) 14.256 3.219 ( 2.377 -1.955 -4.955) 5.833 3.627 ( 0.181 10.204 -6.352) 12.020 3.759 ( -2.970 -2.212 4.678) 5.967 3.945 ( 4.404 -0.225 -1.632) 4.703 4.532 ( 2.720 -16.853 -0.094) 17.071 5.303 ( -8.785 0.070 -6.661) 11.025======================= Grid point 414 (151/231) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( 4.651 8.230 -2.155) 9.695 1.688 ( 4.940 14.014 3.568) 15.282 2.065 ( 3.136 14.430 -4.755) 15.514 2.394 ( 6.000 0.944 -4.019) 7.283 2.763 ( -5.229 -9.585 9.203) 14.279 3.051 ( -1.287 -3.388 -2.865) 4.620 3.338 ( 10.091 6.715 5.788) 13.432 3.681 ( -3.945 4.572 -1.658) 6.262 3.713 ( 0.824 0.118 2.185) 2.338 3.988 ( 0.782 0.819 -4.493) 4.634 4.456 ( 5.064 -12.430 1.406) 13.495 5.099 ( -11.598 0.315 -5.025) 12.643======================= Grid point 415 (152/231) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.598 ( 4.538 9.278 2.469) 10.619 1.922 ( 2.205 15.213 6.873) 16.838 2.233 ( 4.998 6.170 -1.132) 8.021 2.533 ( 11.331 -1.315 -5.200) 12.537 2.643 ( -2.989 -1.439 1.801) 3.775 2.884 ( -7.064 -8.498 -6.583) 12.863 3.577 ( 5.101 3.361 4.242) 7.437 3.649 ( -2.205 4.443 1.219) 5.107 3.743 ( 2.039 -1.200 3.549) 4.266 3.976 ( -1.161 1.707 -5.463) 5.840 4.436 ( 0.114 -3.186 0.867) 3.303 4.919 ( -5.389 -2.628 -1.968) 6.311======================= Grid point 416 (153/231) =======================q-point: ( 0.69 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.725 ( -1.518 7.579 3.312) 8.409 2.070 ( -2.805 9.304 5.065) 10.959 2.336 ( 2.983 -3.217 2.717) 5.161 2.577 ( -4.479 0.993 -5.446) 7.121 2.624 ( 1.691 -2.706 -4.908) 5.854 2.849 ( 12.387 5.474 -3.646) 14.025 3.557 ( -7.468 2.533 2.510) 8.276 3.682 ( 2.407 -2.828 0.065) 3.714 3.809 ( 1.861 -1.491 2.648) 3.563 3.962 ( -0.274 2.513 -1.420) 2.900 4.393 ( -6.440 6.647 -0.540) 9.271 4.860 ( 4.086 -7.576 0.761) 8.641======================= Grid point 417 (154/231) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.713 ( -6.452 2.968 1.946) 7.364 2.057 ( -5.635 3.876 3.239) 7.568 2.214 ( -7.346 -7.772 1.497) 10.799 2.610 ( 5.386 4.494 -2.603) 7.482 2.692 ( 3.042 6.085 -6.366) 9.317 3.129 ( 11.304 4.912 -2.571) 12.591 3.427 ( -9.296 0.749 3.991) 10.144 3.693 ( 1.533 -1.765 0.123) 2.341 3.732 ( -5.242 -4.261 -1.029) 6.833 4.022 ( 3.517 0.456 2.364) 4.262 4.365 ( -6.348 10.672 -1.135) 12.469 4.881 ( 7.179 -9.536 1.360) 12.013======================= Grid point 418 (155/231) =======================q-point: (-0.15 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.617 ( -6.083 0.196 2.558) 6.602 1.973 ( -10.255 -2.509 5.653) 11.976 2.067 ( -1.211 0.034 2.077) 2.404 2.723 ( -0.243 10.380 -8.239) 13.255 2.790 ( 4.796 0.593 -1.849) 5.174 3.129 ( -6.333 -4.899 -8.775) 11.879 3.416 ( -2.187 6.787 9.254) 11.682 3.593 ( -5.045 -4.530 2.315) 7.164 3.712 ( 3.555 -1.443 -1.181) 4.015 4.082 ( 3.230 -1.219 -0.095) 3.454 4.375 ( -3.853 9.366 -0.651) 10.149 4.920 ( 7.605 -8.520 0.401) 11.427======================= Grid point 426 (156/231) =======================q-point: ( 0.46 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.394 ( -0.000 6.362 -7.660) 9.957 1.434 ( -0.000 3.766 -10.888) 11.521 2.012 ( -0.000 14.207 -6.662) 15.691 2.404 ( 0.000 9.799 11.578) 15.168 2.891 ( 0.000 -13.874 11.882) 18.267 2.993 ( 0.000 12.814 10.575) 16.614 3.159 ( -0.000 -2.076 -7.553) 7.833 3.697 ( -0.000 6.659 -3.058) 7.327 3.826 ( 0.000 1.760 1.932) 2.613 3.846 ( -0.000 -3.153 -1.652) 3.559 4.343 ( -0.000 -14.524 -1.762) 14.631 5.356 ( -0.000 -0.690 -6.358) 6.396======================= Grid point 427 (157/231) =======================q-point: ( 0.54 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( 2.474 4.862 -4.248) 6.915 1.590 ( 12.429 4.229 -8.695) 15.747 2.132 ( 1.027 9.630 -2.492) 10.000 2.495 ( -4.791 10.208 10.470) 15.388 2.763 ( -2.912 -9.682 7.717) 12.719 3.051 ( -3.377 -2.022 -5.465) 6.735 3.265 ( 8.942 8.695 5.829) 13.767 3.707 ( -1.201 -3.806 4.059) 5.692 3.779 ( -2.221 5.494 -4.156) 7.238 3.931 ( 5.134 0.294 -2.409) 5.679 4.238 ( 3.662 -10.966 -1.204) 11.624 5.263 ( -7.490 -0.099 -5.350) 9.205======================= Grid point 428 (158/231) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.555 ( 8.351 5.440 0.988) 10.015 1.873 ( 16.495 5.264 -5.215) 18.083 2.209 ( 1.632 1.147 3.362) 3.909 2.504 ( -5.364 3.113 8.674) 10.663 2.714 ( -1.796 6.552 -0.213) 6.797 2.900 ( -6.078 -6.170 -7.795) 11.652 3.501 ( 7.498 3.477 2.066) 8.519 3.688 ( 1.857 -2.147 7.364) 7.892 3.763 ( -3.569 1.808 -2.491) 4.713 3.987 ( 1.045 2.640 -4.925) 5.685 4.259 ( 9.145 -7.505 0.734) 11.853 5.083 ( -11.325 0.865 -3.635) 11.926======================= Grid point 429 (159/231) =======================q-point: ( 0.69 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.744 ( 6.353 3.018 1.620) 7.217 2.151 ( 8.692 0.658 -2.500) 9.068 2.276 ( 2.475 3.094 7.464) 8.450 2.488 ( 2.741 -0.114 2.382) 3.633 2.639 ( -6.789 -6.002 -5.171) 10.433 2.850 ( -0.027 13.689 -3.486) 14.126 3.592 ( 4.192 -3.480 -1.431) 5.633 3.685 ( -4.879 -0.028 0.340) 4.891 3.760 ( 3.087 -0.962 5.910) 6.737 4.000 ( -1.234 3.340 -3.766) 5.183 4.379 ( 9.511 -2.674 0.749) 9.908 4.885 ( -10.571 0.215 -1.669) 10.704======================= Grid point 430 (160/231) =======================q-point: ( 0.77 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.802 ( -1.244 -1.516 0.956) 2.182 2.211 ( 0.105 -0.218 2.683) 2.694 2.233 ( -6.457 -4.121 -1.373) 7.783 2.495 ( 1.598 -0.495 -1.295) 2.115 2.710 ( 7.832 7.111 -0.231) 10.581 3.021 ( 6.057 11.113 -1.326) 12.725 3.538 ( -4.116 -5.432 0.348) 6.824 3.664 ( 0.602 1.584 0.044) 1.696 3.756 ( -1.588 -4.276 0.726) 4.619 4.001 ( -0.240 1.104 -0.194) 1.146 4.520 ( 3.956 5.679 -0.051) 6.921 4.725 ( -3.932 -5.561 -0.018) 6.811======================= Grid point 431 (161/231) =======================q-point: (-0.15 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.719 ( -4.689 -2.592 1.631) 5.600 2.071 ( -4.895 -6.691 1.224) 8.380 2.187 ( -6.552 5.534 4.727) 9.793 2.592 ( 9.552 -1.358 -2.975) 10.096 2.837 ( -0.317 6.923 -4.178) 8.092 3.180 ( -1.579 3.042 -5.545) 6.518 3.441 ( 1.660 -3.692 4.997) 6.431 3.641 ( -3.737 -1.432 1.452) 4.258 3.709 ( -0.945 1.472 -0.074) 1.750 4.011 ( 2.092 -1.974 0.004) 2.876 4.531 ( -7.333 1.977 -0.430) 7.607 4.724 ( 8.359 -2.175 0.082) 8.637======================= Grid point 440 (162/231) =======================q-point: ( 0.54 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.402 ( -0.000 0.672 -6.814) 6.847 1.468 ( -0.000 5.153 -3.801) 6.403 2.184 ( 0.000 1.023 2.511) 2.712 2.685 ( 0.000 9.714 10.334) 14.183 2.731 ( 0.000 -3.168 3.593) 4.790 3.052 ( -0.000 -2.965 -8.371) 8.881 3.280 ( 0.000 8.365 4.779) 9.634 3.681 ( 0.000 -6.844 5.693) 8.903 3.832 ( -0.000 2.456 -4.913) 5.493 3.865 ( 0.000 1.113 0.629) 1.278 4.127 ( -0.000 -4.627 -3.686) 5.916 5.309 ( -0.000 -0.177 -4.890) 4.893======================= Grid point 441 (163/231) =======================q-point: ( 0.62 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( 6.367 1.937 -0.883) 6.714 1.626 ( 12.452 4.431 -1.767) 13.334 2.171 ( 1.110 -6.914 6.817) 9.773 2.690 ( -5.980 6.119 3.621) 9.291 2.796 ( -0.491 3.129 -1.314) 3.429 2.952 ( -5.163 2.118 -3.996) 6.864 3.397 ( 6.116 -0.659 -2.651) 6.698 3.655 ( 1.277 -3.801 10.277) 11.031 3.818 ( -1.908 1.159 -2.985) 3.728 3.933 ( 5.756 0.938 -1.455) 6.010 4.104 ( 1.809 -1.412 -2.724) 3.562 5.239 ( -6.466 0.734 -3.789) 7.530======================= Grid point 442 (164/231) =======================q-point: ( 0.69 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 9.320 -0.326 -0.556) 9.342 1.928 ( 14.753 2.954 -0.841) 15.069 2.177 ( 5.907 -5.079 9.002) 11.905 2.625 ( -8.487 -1.533 -3.544) 9.324 2.678 ( -5.383 0.938 -1.073) 5.569 3.005 ( -1.282 13.380 0.688) 13.459 3.449 ( 5.733 -6.025 -4.270) 9.348 3.681 ( 2.174 -4.360 6.429) 8.066 3.784 ( -2.887 1.463 -0.061) 3.237 4.034 ( 1.429 4.382 -3.618) 5.860 4.162 ( 9.345 -2.945 0.642) 9.819 5.088 ( -10.700 1.491 -2.376) 11.062======================= Grid point 443 (165/231) =======================q-point: (-0.23 -0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.728 ( 5.930 -3.928 -1.201) 7.213 2.084 ( 6.961 -2.515 -2.707) 7.881 2.241 ( -1.512 -8.790 -3.758) 9.678 2.573 ( 7.221 4.370 4.697) 9.659 2.639 ( -4.009 6.743 4.883) 9.241 3.107 ( -0.959 9.098 2.078) 9.382 3.466 ( 4.262 -5.019 -4.157) 7.787 3.687 ( 0.615 -0.983 1.374) 1.798 3.726 ( -2.610 -3.970 0.197) 4.755 4.043 ( -2.232 2.491 -1.937) 3.866 4.354 ( 12.569 -0.185 0.974) 12.608 4.893 ( -12.311 1.191 -1.109) 12.418======================= Grid point 454 (166/231) =======================q-point: ( 0.62 0.62 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.422 ( 0.000 2.926 3.261) 4.382 1.560 ( 0.000 4.412 2.315) 4.982 2.100 ( 0.000 -8.290 7.536) 11.204 2.775 ( -0.000 -4.686 -7.131) 8.533 2.829 ( -0.000 8.974 -3.089) 9.491 3.050 ( 0.000 6.036 5.651) 8.268 3.283 ( -0.000 -5.106 -8.101) 9.576 3.632 ( 0.000 -5.403 10.082) 11.438 3.845 ( -0.000 2.776 -0.630) 2.847 3.873 ( -0.000 -0.173 -1.030) 1.044 4.095 ( -0.000 2.067 -3.084) 3.712 5.293 ( -0.000 1.277 -3.332) 3.569======================= Grid point 455 (167/231) =======================q-point: (-0.31 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.491 ( 3.280 1.581 3.112) 4.790 1.739 ( 11.858 4.512 5.159) 13.696 2.078 ( 2.737 -4.277 7.535) 9.086 2.631 ( -4.872 -9.210 -9.914) 14.383 2.844 ( -4.739 5.767 -0.640) 7.492 3.136 ( -0.095 8.413 4.242) 9.423 3.264 ( 5.400 -4.949 -8.215) 11.006 3.609 ( 1.841 -6.945 6.495) 9.685 3.847 ( -2.174 1.482 -0.189) 2.637 3.947 ( 7.369 1.504 0.095) 7.521 4.106 ( -0.490 2.093 -1.864) 2.845 5.247 ( -6.113 1.992 -2.533) 6.910======================= Grid point 456 (168/231) =======================q-point: (-0.23 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 5.442 -1.853 0.469) 5.768 1.947 ( 6.781 -0.560 -1.420) 6.951 2.143 ( 2.610 -5.501 1.895) 6.377 2.489 ( 3.732 -1.110 2.188) 4.466 2.812 ( -4.483 4.526 0.082) 6.371 3.187 ( -1.611 -1.487 7.651) 7.959 3.311 ( 6.647 0.441 -10.499) 12.434 3.612 ( 3.298 -4.788 3.141) 6.608 3.791 ( -4.936 0.062 -0.891) 5.016 4.100 ( -1.701 3.059 -1.588) 3.843 4.144 ( 12.100 1.132 1.203) 12.213 5.110 ( -10.863 1.824 -1.602) 11.132======================= Grid point 468 (169/231) =======================q-point: (-0.31 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( 0.000 5.424 7.354) 9.138 1.665 ( 0.000 2.671 7.043) 7.533 2.052 ( 0.000 -0.290 6.484) 6.490 2.549 ( -0.000 -10.131 -11.228) 15.123 2.874 ( -0.000 -5.802 -2.074) 6.162 3.186 ( -0.000 4.157 -11.294) 12.034 3.217 ( 0.000 4.846 6.788) 8.340 3.535 ( 0.000 -6.878 5.972) 9.109 3.846 ( -0.000 -1.355 -2.198) 2.582 3.921 ( 0.000 2.511 1.899) 3.148 4.134 ( -0.000 2.949 -1.025) 3.122 5.317 ( -0.000 2.800 -2.457) 3.725======================= Grid point 469 (170/231) =======================q-point: (-0.23 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.562 ( -2.499 2.308 4.979) 6.031 1.814 ( 7.389 -1.135 2.041) 7.749 2.094 ( 0.382 -0.062 3.383) 3.405 2.415 ( 2.007 -5.004 -3.207) 6.273 2.816 ( 1.945 -6.636 -1.676) 7.115 3.202 ( 2.896 -0.526 -8.204) 8.716 3.238 ( -3.446 -0.035 6.529) 7.383 3.535 ( 2.055 -0.818 2.035) 3.006 3.846 ( -0.267 -0.070 -1.563) 1.587 3.984 ( 6.783 0.843 1.307) 6.959 4.155 ( -1.011 3.850 -0.541) 4.017 5.282 ( -6.553 2.884 -2.197) 7.489======================= Grid point 482 (171/231) =======================q-point: (-0.23 -0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.660 ( 0.000 0.860 0.318) 0.917 1.713 ( 0.000 -4.068 5.374) 6.740 2.138 ( 0.000 3.429 4.090) 5.337 2.290 ( -0.000 -7.536 -6.634) 10.040 2.721 ( 0.000 -4.483 0.168) 4.486 3.099 ( -0.000 -11.167 0.170) 11.169 3.307 ( 0.000 0.751 3.206) 3.293 3.570 ( -0.000 8.284 -0.429) 8.295 3.802 ( -0.000 -1.436 -1.690) 2.218 3.939 ( 0.000 -1.454 0.279) 1.481 4.209 ( 0.000 5.448 -0.103) 5.449 5.367 ( -0.000 3.530 -2.753) 4.477======================= Grid point 553 (172/231) =======================q-point: ( 0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.569 ( 0.000 -0.000 18.015) 18.015 0.569 ( 0.000 -0.000 18.015) 18.015 0.877 ( 0.000 -0.000 28.186) 28.186 2.434 ( -0.000 0.000 -12.726) 12.726 2.434 ( -0.000 0.000 -12.726) 12.726 3.095 ( 0.000 -0.000 8.131) 8.131 3.095 ( 0.000 -0.000 8.131) 8.131 3.277 ( -0.000 0.000 -13.664) 13.664 3.813 ( -0.000 0.000 -0.951) 0.951 3.813 ( -0.000 0.000 -0.951) 0.951 4.751 ( 0.000 -0.000 4.684) 4.684 5.733 ( -0.000 0.000 -0.543) 0.543======================= Grid point 554 (173/231) =======================q-point: ( 0.31 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.563 ( 0.951 0.549 15.676) 15.714 0.693 ( 1.542 0.890 19.773) 19.853 1.155 ( 13.195 7.618 11.028) 18.808 2.348 ( 2.189 1.264 -6.337) 6.823 2.525 ( 5.932 3.425 -13.224) 14.893 3.018 ( -4.822 -2.784 9.041) 10.618 3.194 ( 0.277 0.160 -12.820) 12.824 3.272 ( 8.185 4.726 6.572) 11.511 3.838 ( 0.960 0.554 -0.610) 1.265 3.959 ( 5.356 3.093 -1.125) 6.286 4.948 ( 10.447 6.031 -7.087) 13.991 5.566 ( -12.960 -7.482 0.787) 14.986======================= Grid point 555 (174/231) =======================q-point: ( 0.38 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.707 ( 7.648 4.415 9.204) 12.756 0.813 ( 4.346 2.509 12.771) 13.722 1.428 ( 10.002 5.775 -6.838) 13.422 2.531 ( 12.736 7.353 7.280) 16.410 2.625 ( 6.135 3.542 -12.788) 14.619 2.935 ( -4.656 -2.688 9.253) 10.701 3.214 ( 4.221 2.437 -11.687) 12.662 3.458 ( 5.524 3.189 4.310) 7.698 3.853 ( 0.398 0.230 -0.301) 0.549 3.998 ( -1.559 -0.900 2.700) 3.245 5.090 ( 4.211 2.432 -9.020) 10.248 5.197 ( -18.128 -10.466 1.437) 20.982======================= Grid point 556 (175/231) =======================q-point: ( 0.46 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.952 ( 11.300 6.524 3.413) 13.487 0.973 ( 7.297 4.213 3.515) 9.130 1.632 ( 10.397 6.002 -6.697) 13.747 2.717 ( 3.948 2.279 -7.521) 8.794 2.879 ( -1.391 -0.803 5.215) 5.457 2.901 ( 14.705 8.490 11.235) 20.360 3.294 ( 4.744 2.739 -7.324) 9.145 3.542 ( 1.517 0.876 -0.672) 1.876 3.857 ( 0.008 0.004 0.079) 0.079 3.913 ( -6.298 -3.636 1.952) 7.529 4.747 ( -19.146 -11.054 -1.508) 22.159 5.142 ( 1.680 0.970 -3.237) 3.774======================= Grid point 557 (176/231) =======================q-point: ( 0.54 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( 9.252 5.342 -1.227) 10.754 1.229 ( 11.739 6.777 -0.820) 13.579 1.882 ( 12.103 6.988 -0.677) 13.992 2.728 ( -2.397 -1.384 6.692) 7.241 2.934 ( 5.760 3.325 -7.056) 9.697 3.158 ( 1.141 0.659 3.140) 3.405 3.365 ( 0.670 0.387 0.234) 0.808 3.544 ( 1.564 0.903 -3.386) 3.837 3.785 ( -1.935 -1.117 0.825) 2.381 3.855 ( -0.221 -0.127 0.685) 0.731 4.339 ( -14.907 -8.606 -1.439) 17.273 5.165 ( 0.941 0.543 -0.134) 1.095======================= Grid point 558 (177/231) =======================q-point: ( 0.62 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.377 ( 8.960 5.173 -4.764) 11.390 1.474 ( 9.811 5.665 -4.132) 12.059 2.164 ( 10.809 6.240 2.196) 12.673 2.675 ( -4.460 -2.575 10.628) 11.810 2.945 ( -13.616 -7.861 -8.118) 17.694 3.062 ( 6.949 4.012 -8.630) 11.784 3.267 ( -6.937 -4.005 5.950) 9.978 3.693 ( 6.934 4.003 4.113) 9.001 3.846 ( 5.257 3.035 -3.852) 7.189 3.851 ( -0.489 -0.282 1.497) 1.600 4.059 ( -8.753 -5.053 -0.747) 10.134 5.189 ( 0.943 0.545 1.955) 2.238======================= Grid point 559 (178/231) =======================q-point: ( 0.69 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( 6.395 3.692 -8.048) 10.922 1.649 ( 6.673 3.853 -6.666) 10.189 2.255 ( -4.246 -2.452 -7.670) 9.103 2.584 ( -6.543 -3.778 11.439) 13.709 2.780 ( 3.937 2.273 1.482) 4.781 3.109 ( -8.259 -4.768 10.001) 13.819 3.187 ( 5.792 3.344 -7.294) 9.896 3.763 ( -4.327 -2.498 -2.955) 5.804 3.841 ( -0.865 -0.499 2.218) 2.433 3.879 ( 2.470 1.426 -4.538) 5.360 4.026 ( 3.795 2.191 3.657) 5.707 5.227 ( 1.729 0.998 3.162) 3.739======================= Grid point 560 (179/231) =======================q-point: (-0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( 3.051 1.762 -6.813) 7.670 1.737 ( 2.771 1.600 -7.804) 8.435 2.129 ( -1.195 -0.690 -9.429) 9.529 2.444 ( -8.315 -4.800 10.656) 14.343 2.844 ( -5.291 -3.055 4.257) 7.446 3.088 ( 6.030 3.481 9.181) 11.523 3.275 ( 3.351 1.935 -5.380) 6.627 3.591 ( -6.870 -3.966 -5.877) 9.873 3.824 ( -1.179 -0.681 2.372) 2.735 3.935 ( 1.721 0.994 -1.061) 2.253 4.120 ( 3.366 1.944 1.797) 4.282 5.289 ( 2.675 1.544 3.439) 4.623======================= Grid point 567 (180/231) =======================q-point: ( 0.31 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.654 ( 0.000 7.321 13.878) 15.690 0.838 ( 0.000 9.547 12.136) 15.441 1.173 ( 0.000 11.325 16.125) 19.705 2.252 ( -0.000 -4.370 -9.075) 10.073 2.506 ( -0.000 7.420 -10.493) 12.852 3.104 ( 0.000 -1.125 5.474) 5.588 3.184 ( -0.000 4.144 -8.020) 9.027 3.204 ( 0.000 2.160 4.128) 4.659 3.777 ( -0.000 -1.246 -0.485) 1.337 3.963 ( -0.000 4.522 -0.229) 4.528 4.945 ( -0.000 10.836 -4.971) 11.922 5.603 ( -0.000 -9.971 -0.916) 10.013======================= Grid point 568 (181/231) =======================q-point: ( 0.38 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.789 ( -0.168 13.153 6.973) 14.888 0.939 ( -3.239 10.246 14.940) 18.403 1.354 ( 3.806 9.583 -2.971) 10.731 2.317 ( 12.555 -1.053 -2.606) 12.865 2.580 ( 3.779 7.086 -5.320) 9.633 3.045 ( -6.011 -0.051 7.246) 9.415 3.196 ( -0.028 7.416 -9.441) 12.006 3.349 ( 8.368 -0.126 2.323) 8.685 3.811 ( 3.282 -1.227 0.717) 3.576 3.996 ( 0.881 -0.662 1.712) 2.036 5.031 ( 3.041 2.123 -4.975) 6.206 5.379 ( -12.891 -8.890 -2.368) 15.838======================= Grid point 569 (182/231) =======================q-point: ( 0.46 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( 3.430 13.957 0.579) 14.384 1.034 ( -3.017 12.077 12.764) 17.829 1.519 ( 7.902 9.009 -8.113) 14.471 2.521 ( 12.482 -2.464 -10.171) 16.289 2.806 ( 11.593 10.172 8.800) 17.757 2.955 ( -6.085 -1.508 9.283) 11.202 3.271 ( 1.960 9.162 -8.941) 12.951 3.451 ( 5.657 -4.220 -2.240) 7.404 3.834 ( 0.267 -2.322 3.475) 4.188 3.982 ( -1.879 -1.172 0.170) 2.221 4.986 ( -14.678 -11.772 1.555) 18.880 5.084 ( -0.883 1.512 -6.650) 6.877======================= Grid point 570 (183/231) =======================q-point: ( 0.54 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 2.852 10.160 3.307) 11.059 1.217 ( 4.147 16.364 2.813) 17.114 1.762 ( 10.640 10.009 -2.555) 14.830 2.659 ( 10.390 -1.947 -10.950) 15.220 2.873 ( -3.283 -3.814 8.791) 10.129 3.118 ( 7.559 4.348 6.470) 10.859 3.375 ( 2.430 7.494 -2.718) 8.334 3.463 ( 3.458 -3.387 -6.644) 8.220 3.790 ( -2.250 -4.515 5.826) 7.707 3.929 ( -3.310 2.417 -3.108) 5.144 4.579 ( -19.492 -5.257 -1.222) 20.226 5.101 ( 3.781 -3.810 -0.303) 5.376======================= Grid point 571 (184/231) =======================q-point: ( 0.62 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( 3.757 9.039 2.305) 10.056 1.464 ( 4.827 15.890 -2.065) 16.735 2.055 ( 11.210 9.398 1.637) 14.719 2.732 ( -0.856 -2.279 5.135) 5.682 2.864 ( 8.461 -5.412 -5.474) 11.438 3.042 ( -8.808 -9.585 -7.336) 14.942 3.399 ( -5.391 4.383 -0.340) 6.956 3.610 ( 9.163 4.126 5.794) 11.600 3.778 ( 2.746 0.730 0.958) 2.998 3.902 ( -2.092 2.611 -2.620) 4.249 4.234 ( -15.387 -1.255 -0.678) 15.453 5.131 ( 4.081 -4.498 2.096) 6.425======================= Grid point 572 (185/231) =======================q-point: ( 0.69 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.453 ( 3.233 6.095 -1.511) 7.063 1.671 ( 2.283 14.608 -5.147) 15.656 2.271 ( 1.507 3.154 -2.903) 4.544 2.659 ( -3.923 -6.064 10.213) 12.509 2.748 ( -3.188 -5.240 -4.239) 7.456 3.016 ( 9.658 -0.974 -6.300) 11.572 3.317 ( -8.806 3.182 5.282) 10.751 3.765 ( 2.861 0.264 2.002) 3.502 3.838 ( 0.260 0.058 -6.654) 6.660 3.892 ( -0.090 3.315 1.395) 3.598 4.054 ( -5.122 3.272 2.332) 6.510 5.168 ( 4.337 -4.141 3.086) 6.743======================= Grid point 573 (186/231) =======================q-point: (-0.23 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.530 ( 2.142 2.130 -5.070) 5.902 1.792 ( -1.372 10.954 -5.698) 12.423 2.160 ( -6.001 0.042 -9.377) 11.132 2.539 ( -5.626 -6.995 9.360) 12.969 2.829 ( 7.212 -0.191 2.373) 7.595 3.128 ( 0.727 3.123 7.230) 7.909 3.235 ( -1.924 2.663 -3.077) 4.501 3.666 ( -7.218 -2.964 -5.530) 9.564 3.842 ( 1.099 -1.272 0.850) 1.884 3.949 ( -0.766 6.923 -0.250) 6.970 4.086 ( 2.479 1.448 2.185) 3.608 5.219 ( 5.025 -3.833 3.106) 7.041======================= Grid point 581 (187/231) =======================q-point: ( 0.38 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 0.000 15.774 4.798) 16.488 1.076 ( 0.000 9.219 1.980) 9.429 1.469 ( -0.000 12.839 -1.856) 12.972 2.173 ( -0.000 0.231 -0.347) 0.417 2.597 ( -0.000 6.181 -0.479) 6.199 3.138 ( 0.000 2.469 1.997) 3.176 3.228 ( -0.000 -0.508 -1.441) 1.528 3.305 ( -0.000 8.213 -0.977) 8.271 3.769 ( 0.000 0.298 1.455) 1.485 3.981 ( 0.000 -2.276 2.523) 3.398 4.971 ( -0.000 -7.300 -1.834) 7.527 5.412 ( -0.000 -4.590 -6.575) 8.019======================= Grid point 582 (188/231) =======================q-point: ( 0.46 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( -1.536 12.882 -3.171) 13.355 1.230 ( 2.565 11.609 5.257) 13.000 1.545 ( -1.333 14.096 -7.304) 15.932 2.281 ( 8.374 -0.003 -2.674) 8.791 2.751 ( 8.270 9.059 8.346) 14.836 3.090 ( -6.573 -1.333 7.813) 10.297 3.264 ( 4.324 -2.123 -3.283) 5.829 3.377 ( -0.166 9.661 -7.163) 12.028 3.810 ( 1.957 -0.821 4.012) 4.538 3.968 ( 0.857 -2.430 0.782) 2.692 4.875 ( 2.259 -15.244 1.025) 15.444 5.265 ( -10.555 0.497 -8.209) 13.381======================= Grid point 583 (189/231) =======================q-point: ( 0.54 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( 3.079 11.451 -3.389) 12.333 1.403 ( -0.009 15.609 7.938) 17.511 1.723 ( 5.961 15.393 -4.639) 17.147 2.398 ( 9.502 -2.473 -8.850) 13.219 2.961 ( -7.006 -5.056 10.268) 13.419 3.044 ( 8.590 5.669 7.673) 12.838 3.298 ( 6.023 -3.181 -1.577) 6.992 3.462 ( 0.105 11.749 -9.517) 15.120 3.801 ( -1.569 -4.332 6.855) 8.259 3.963 ( -0.243 0.333 -3.702) 3.724 4.735 ( -3.168 -14.059 2.151) 14.571 5.069 ( -7.936 0.922 -5.727) 9.830======================= Grid point 584 (190/231) =======================q-point: ( 0.62 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( 3.550 11.839 1.206) 12.418 1.602 ( 0.522 18.220 5.912) 19.162 1.991 ( 8.640 13.250 -1.078) 15.855 2.533 ( 12.953 -2.506 -10.872) 17.096 2.818 ( -5.258 -8.173 9.538) 13.617 3.039 ( -4.545 -8.643 -5.965) 11.443 3.503 ( 10.688 5.825 6.170) 13.647 3.525 ( -2.714 7.984 -4.139) 9.394 3.762 ( 0.129 -1.508 3.995) 4.272 3.940 ( -1.457 0.894 -4.012) 4.361 4.497 ( -13.164 -2.854 -0.478) 13.478 5.001 ( 2.758 -5.585 0.216) 6.233======================= Grid point 585 (191/231) =======================q-point: ( 0.69 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.538 ( -0.448 10.947 2.953) 11.347 1.803 ( 0.137 17.327 1.170) 17.367 2.249 ( 6.701 8.489 -0.840) 10.847 2.667 ( -3.779 -9.797 2.408) 10.773 2.708 ( 6.984 -2.310 -5.741) 9.331 2.831 ( -0.073 -5.577 -4.194) 6.978 3.499 ( -6.255 4.124 2.185) 7.804 3.705 ( 5.387 1.273 2.715) 6.166 3.809 ( 2.461 1.645 -1.127) 3.167 3.915 ( -0.401 1.222 -0.779) 1.503 4.272 ( -12.422 4.647 -0.451) 13.270 5.021 ( 6.091 -7.584 2.394) 10.018======================= Grid point 586 (192/231) =======================q-point: ( 0.77 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.600 ( -4.034 7.710 1.163) 8.779 1.932 ( -2.814 11.641 -1.231) 12.040 2.263 ( -7.235 2.093 -8.708) 11.513 2.567 ( -2.620 -7.225 6.444) 10.030 2.683 ( 7.059 -1.566 -0.642) 7.259 3.023 ( 12.695 4.537 -2.760) 13.761 3.407 ( -9.303 2.336 4.330) 10.524 3.725 ( -2.984 -2.323 -2.514) 4.540 3.795 ( 0.339 -1.553 -2.650) 3.091 3.997 ( 3.955 3.494 4.069) 6.664 4.168 ( -7.227 7.628 -0.615) 10.526 5.065 ( 6.771 -7.837 2.530) 10.661======================= Grid point 595 (193/231) =======================q-point: ( 0.46 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.226 ( -0.000 7.631 -6.921) 10.302 1.257 ( -0.000 10.844 -5.336) 12.085 1.682 ( -0.000 14.276 -9.929) 17.389 2.273 ( 0.000 6.537 9.358) 11.415 2.793 ( 0.000 10.338 10.189) 14.515 3.156 ( 0.000 -5.985 9.581) 11.297 3.176 ( -0.000 -1.986 -6.026) 6.345 3.478 ( -0.000 10.903 -5.302) 12.124 3.801 ( 0.000 1.361 2.346) 2.712 3.926 ( 0.000 -4.205 1.323) 4.408 4.683 ( -0.000 -18.022 -0.087) 18.022 5.335 ( -0.000 0.278 -8.496) 8.500======================= Grid point 596 (194/231) =======================q-point: ( 0.54 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 0.859 8.241 -6.580) 10.580 1.438 ( 9.221 8.201 -5.778) 13.626 1.822 ( 1.641 16.885 -6.564) 18.190 2.348 ( -2.492 6.435 7.237) 10.000 3.005 ( 5.535 7.712 8.089) 12.472 3.043 ( -6.038 -10.187 11.186) 16.290 3.172 ( 4.906 -0.615 -3.867) 6.277 3.563 ( -0.633 11.670 -7.038) 13.643 3.804 ( -1.408 -3.074 4.822) 5.889 3.925 ( 3.028 -0.860 -2.662) 4.122 4.535 ( 3.802 -17.483 0.756) 17.907 5.236 ( -8.366 0.937 -7.340) 11.169======================= Grid point 597 (195/231) =======================q-point: ( 0.62 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( 6.627 9.642 -1.144) 11.755 1.698 ( 10.649 10.717 -1.648) 15.198 2.020 ( 4.160 14.849 -4.110) 15.958 2.388 ( -0.675 5.678 2.736) 6.339 2.851 ( -6.085 -11.463 8.863) 15.715 3.008 ( -2.699 -5.895 -5.657) 8.605 3.400 ( 10.723 7.177 6.941) 14.651 3.634 ( -1.714 9.217 -6.053) 11.159 3.757 ( -0.551 -3.123 4.633) 5.614 3.945 ( 0.257 0.431 -4.233) 4.262 4.471 ( 5.379 -12.820 1.788) 14.017 5.053 ( -10.344 0.817 -4.604) 11.351======================= Grid point 598 (196/231) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.615 ( 5.418 9.697 0.930) 11.147 1.975 ( 4.750 14.273 3.574) 15.461 2.214 ( 5.529 7.467 -1.955) 9.495 2.497 ( 7.551 5.362 -2.068) 9.489 2.673 ( -5.018 -8.440 3.166) 10.317 2.828 ( -6.054 -8.383 -4.214) 11.166 3.608 ( 3.192 1.120 2.097) 3.980 3.646 ( -0.664 4.696 -0.920) 4.831 3.783 ( 2.485 1.026 3.446) 4.371 3.931 ( -0.665 1.300 -3.423) 3.721 4.442 ( -0.915 -2.877 0.353) 3.039 4.905 ( -3.299 -3.220 -0.745) 4.669======================= Grid point 599 (197/231) =======================q-point: ( 0.77 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.747 ( -1.175 7.322 1.075) 7.493 2.115 ( -4.702 9.717 4.553) 11.716 2.332 ( 2.505 0.282 -3.616) 4.408 2.527 ( -2.406 -0.607 -5.159) 5.725 2.605 ( 0.258 -4.951 1.282) 5.121 2.832 ( 12.379 6.406 0.128) 13.939 3.577 ( -6.388 2.031 1.741) 6.926 3.684 ( 2.747 -3.338 0.363) 4.338 3.806 ( -1.975 -0.279 -3.151) 3.729 3.968 ( 3.018 2.167 2.511) 4.485 4.386 ( -6.859 6.710 -0.729) 9.623 4.871 ( 4.969 -8.211 1.386) 9.697======================= Grid point 609 (198/231) =======================q-point: ( 0.54 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( -0.000 7.253 -6.815) 9.953 1.329 ( -0.000 3.793 -10.704) 11.356 1.955 ( -0.000 16.389 -5.296) 17.223 2.518 ( 0.000 9.982 12.297) 15.838 3.006 ( 0.000 -14.866 11.909) 19.048 3.082 ( -0.000 -2.687 -8.613) 9.023 3.097 ( 0.000 11.524 11.139) 16.028 3.658 ( -0.000 9.710 -4.930) 10.890 3.832 ( -0.000 -4.964 -1.484) 5.181 3.842 ( 0.000 1.356 1.496) 2.019 4.329 ( -0.000 -15.472 -1.146) 15.515 5.291 ( -0.000 0.247 -6.970) 6.974======================= Grid point 610 (199/231) =======================q-point: ( 0.62 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( 4.926 6.295 -2.962) 8.524 1.512 ( 12.894 5.473 -7.260) 15.777 2.105 ( 1.310 13.198 -3.089) 13.618 2.599 ( -5.917 10.646 11.131) 16.500 2.845 ( -4.211 -13.515 8.818) 16.678 2.987 ( -3.227 -4.217 -7.228) 8.969 3.325 ( 8.441 7.381 6.201) 12.813 3.727 ( -0.661 7.500 -4.239) 8.640 3.751 ( -1.566 -3.412 2.376) 4.443 3.908 ( 3.302 0.536 -2.457) 4.151 4.230 ( 5.181 -12.031 -0.463) 13.107 5.210 ( -7.048 0.753 -5.519) 8.983======================= Grid point 611 (200/231) =======================q-point: ( 0.69 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.557 ( 9.224 5.478 -0.812) 10.758 1.827 ( 17.232 6.215 -3.906) 18.730 2.235 ( 2.485 6.541 2.069) 7.296 2.595 ( -6.888 1.701 10.091) 12.335 2.717 ( -3.861 1.932 -0.165) 4.320 2.833 ( -5.230 -5.436 -5.038) 9.071 3.509 ( 6.775 -0.400 -0.080) 6.787 3.731 ( -2.254 3.846 -2.074) 4.917 3.765 ( 1.526 -0.575 6.226) 6.436 3.940 ( 0.559 2.600 -4.599) 5.312 4.266 ( 9.784 -7.977 0.718) 12.644 5.049 ( -10.523 1.401 -3.435) 11.158======================= Grid point 623 (201/231) =======================q-point: ( 0.62 0.62 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( -0.000 4.136 -2.947) 5.079 1.445 ( -0.000 7.245 -1.193) 7.342 2.195 ( 0.000 6.801 -0.108) 6.801 2.765 ( 0.000 5.586 5.337) 7.725 2.783 ( 0.000 -9.903 7.183) 12.234 2.985 ( -0.000 -0.046 -4.699) 4.699 3.311 ( 0.000 2.727 1.542) 3.133 3.739 ( 0.000 -2.689 6.140) 6.703 3.785 ( -0.000 4.162 -4.890) 6.421 3.867 ( -0.000 0.553 -0.152) 0.573 4.092 ( -0.000 -5.678 -3.415) 6.626 5.261 ( -0.000 0.690 -5.039) 5.086======================= Grid point 624 (202/231) =======================q-point: (-0.31 -0.38 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.449 ( 5.886 3.561 -0.402) 6.891 1.632 ( 11.917 7.453 2.761) 14.325 2.231 ( 1.434 -3.088 5.566) 6.525 2.713 ( -4.376 1.168 1.763) 4.860 2.753 ( -2.298 -4.702 -7.291) 8.975 2.959 ( -5.271 8.460 4.723) 11.030 3.364 ( 6.432 -4.410 -4.340) 8.925 3.750 ( 0.808 -3.224 9.226) 9.807 3.791 ( -1.413 3.324 -2.098) 4.178 3.915 ( 4.194 1.662 -2.388) 5.104 4.078 ( 3.492 -1.867 -2.727) 4.808 5.202 ( -6.121 1.446 -3.891) 7.396======================= Grid point 637 (203/231) =======================q-point: (-0.31 -0.31 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( 0.000 5.668 6.377) 8.532 1.594 ( 0.000 6.247 4.744) 7.845 2.177 ( 0.000 -7.932 8.490) 11.618 2.689 ( -0.000 -7.043 -10.507) 12.649 2.801 ( -0.000 7.948 -2.790) 8.423 3.116 ( 0.000 7.259 7.594) 10.506 3.201 ( -0.000 -7.871 -9.191) 12.100 3.716 ( 0.000 -7.171 7.176) 10.145 3.849 ( 0.000 5.014 1.680) 5.288 3.860 ( -0.000 -0.632 -1.761) 1.872 4.062 ( -0.000 3.221 -3.740) 4.935 5.260 ( -0.000 1.913 -3.667) 4.136======================= Grid point 736 (204/231) =======================q-point: ( 0.31 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 0.000 -0.000 15.093) 15.093 0.727 ( 0.000 -0.000 15.093) 15.093 1.126 ( 0.000 -0.000 24.091) 24.091 2.319 ( -0.000 0.000 -11.253) 11.253 2.319 ( -0.000 0.000 -11.253) 11.253 3.144 ( -0.000 0.000 -14.071) 14.071 3.163 ( 0.000 -0.000 6.214) 6.214 3.163 ( 0.000 -0.000 6.214) 6.214 3.804 ( -0.000 0.000 -0.988) 0.988 3.804 ( -0.000 0.000 -0.988) 0.988 4.793 ( 0.000 -0.000 4.009) 4.009 5.728 ( -0.000 0.000 -0.520) 0.520======================= Grid point 737 (205/231) =======================q-point: ( 0.38 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( -0.432 -0.249 14.777) 14.786 0.872 ( 2.666 1.539 17.468) 17.737 1.232 ( 3.350 1.934 4.999) 6.321 2.314 ( 7.274 4.200 -0.848) 8.442 2.402 ( 5.623 3.247 -12.597) 14.172 3.073 ( 0.292 0.168 -12.265) 12.270 3.097 ( -4.272 -2.466 7.568) 9.033 3.322 ( 7.904 4.564 3.782) 9.880 3.830 ( 1.089 0.629 -1.246) 1.770 3.942 ( 7.182 4.146 -2.055) 8.544 4.906 ( 6.809 3.931 -2.475) 8.242 5.571 ( -12.495 -7.214 0.363) 14.433======================= Grid point 738 (206/231) =======================q-point: ( 0.46 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.805 ( 5.061 2.922 11.116) 12.559 0.950 ( 0.051 0.030 15.525) 15.525 1.350 ( 8.800 5.081 -9.216) 13.718 2.501 ( 6.403 3.697 -13.168) 15.101 2.613 ( 15.349 8.862 9.203) 19.970 3.020 ( -4.444 -2.566 8.491) 9.921 3.100 ( 4.875 2.815 -11.621) 12.912 3.485 ( 4.605 2.659 1.066) 5.424 3.845 ( 0.627 0.362 -1.223) 1.421 4.015 ( -0.712 -0.411 0.885) 1.208 5.015 ( 1.892 1.093 -6.421) 6.783 5.219 ( -15.652 -9.037 2.982) 18.318======================= Grid point 739 (207/231) =======================q-point: ( 0.54 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.000 ( 8.920 5.150 6.420) 12.137 1.028 ( 4.176 2.411 7.804) 9.174 1.582 ( 12.501 7.217 -3.623) 14.883 2.615 ( 6.861 3.961 -12.446) 14.753 2.953 ( -3.486 -2.013 8.843) 9.716 2.995 ( 13.540 7.817 7.360) 17.280 3.212 ( 7.304 4.217 -8.116) 11.705 3.529 ( -0.415 -0.240 -2.789) 2.830 3.853 ( 0.351 0.202 -0.843) 0.935 3.929 ( -6.354 -3.668 1.326) 7.455 4.726 ( -18.257 -10.541 -2.699) 21.254 5.138 ( 1.649 0.952 2.439) 3.094======================= Grid point 740 (208/231) =======================q-point: ( 0.62 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( 6.949 4.012 3.705) 8.839 1.235 ( 9.745 5.626 2.181) 11.462 1.887 ( 13.703 7.911 1.642) 15.907 2.728 ( 4.934 2.849 -7.017) 9.039 2.924 ( -0.465 -0.269 5.323) 5.350 3.160 ( -4.221 -2.437 -2.749) 5.595 3.311 ( 1.960 1.132 -9.977) 10.231 3.555 ( 6.663 3.847 4.486) 8.906 3.798 ( -3.452 -1.993 1.822) 4.383 3.858 ( 0.225 0.130 -0.086) 0.273 4.328 ( -14.752 -8.517 -0.952) 17.060 5.182 ( 1.170 0.675 3.535) 3.784======================= Grid point 741 (209/231) =======================q-point: ( 0.69 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( 6.575 3.796 -1.273) 7.698 1.446 ( 8.129 4.693 -1.558) 9.515 2.185 ( 9.343 5.394 1.883) 10.952 2.760 ( -2.124 -1.226 6.250) 6.714 2.862 ( -12.482 -7.206 -9.013) 16.999 2.990 ( 5.775 3.334 -5.549) 8.675 3.307 ( -2.770 -1.599 2.392) 3.994 3.735 ( 5.233 3.021 4.652) 7.626 3.800 ( 2.120 1.224 -5.696) 6.200 3.862 ( -0.028 -0.016 0.889) 0.890 4.066 ( -6.769 -3.908 1.988) 8.065 5.218 ( 1.010 0.583 4.011) 4.177======================= Grid point 750 (210/231) =======================q-point: ( 0.38 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( 0.000 3.878 14.783) 15.284 0.930 ( 0.000 6.715 6.860) 9.600 1.293 ( 0.000 4.571 8.825) 9.939 2.185 ( -0.000 -2.130 -4.715) 5.174 2.424 ( -0.000 10.014 -6.513) 11.946 3.045 ( -0.000 1.319 -10.818) 10.898 3.214 ( 0.000 3.734 7.650) 8.513 3.230 ( 0.000 0.478 1.420) 1.498 3.776 ( 0.000 -0.659 0.451) 0.799 3.953 ( -0.000 6.872 -1.569) 7.049 4.913 ( -0.000 7.779 -2.117) 8.062 5.593 ( -0.000 -11.197 -0.982) 11.240======================= Grid point 751 (211/231) =======================q-point: ( 0.46 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.866 ( -1.273 7.591 8.661) 11.587 1.065 ( 2.096 6.964 11.372) 13.499 1.304 ( -2.136 7.205 -6.933) 10.225 2.282 ( 10.706 -1.233 -4.628) 11.728 2.572 ( 6.820 11.583 3.081) 13.790 3.047 ( 0.083 4.547 -7.558) 8.820 3.164 ( -5.532 3.878 3.653) 7.680 3.361 ( 7.395 -1.691 0.246) 7.590 3.818 ( 3.015 0.257 0.837) 3.139 4.006 ( 1.020 0.630 0.556) 1.322 4.992 ( 2.608 3.813 -3.122) 5.575 5.360 ( -11.642 -12.059 -1.463) 16.825======================= Grid point 752 (212/231) =======================q-point: ( 0.54 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.983 ( 3.441 8.702 3.010) 9.830 1.153 ( -3.997 11.107 11.615) 16.560 1.454 ( 9.942 10.140 -5.028) 15.064 2.417 ( 10.119 -2.104 -10.902) 15.023 2.896 ( 12.204 11.294 8.722) 18.776 3.032 ( -4.259 -0.536 6.258) 7.589 3.188 ( 1.199 10.274 -7.056) 12.521 3.422 ( 5.221 -6.827 -3.998) 9.479 3.860 ( 0.395 0.963 1.722) 2.012 3.981 ( -2.784 -2.967 -0.292) 4.079 4.970 ( -18.498 -4.866 -4.746) 19.707 5.068 ( 4.567 -5.836 3.210) 8.076======================= Grid point 753 (213/231) =======================q-point: ( 0.62 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.166 ( 5.343 9.387 2.178) 11.019 1.279 ( -0.448 14.733 8.894) 17.215 1.752 ( 12.489 10.517 0.514) 16.336 2.546 ( 11.506 -1.832 -12.162) 16.842 2.959 ( -3.912 -3.131 8.757) 10.089 3.152 ( 2.660 0.165 0.440) 2.702 3.299 ( 1.151 8.453 -11.286) 14.148 3.451 ( 8.482 -0.028 2.895) 8.963 3.842 ( -3.481 -3.950 4.757) 7.095 3.897 ( -2.317 2.048 -3.470) 4.648 4.563 ( -19.232 -4.803 -1.877) 19.911 5.119 ( 4.841 -4.702 3.814) 7.753======================= Grid point 754 (214/231) =======================q-point: ( 0.69 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( 2.578 9.002 3.122) 9.871 1.464 ( 1.731 14.979 2.426) 15.273 2.077 ( 11.717 8.865 2.818) 14.960 2.700 ( 10.467 -0.124 -9.454) 14.105 2.879 ( -3.154 -8.695 4.625) 10.341 2.968 ( -8.461 -8.388 -6.478) 13.562 3.376 ( -0.888 8.104 -4.237) 9.188 3.670 ( 8.116 3.301 6.537) 10.932 3.776 ( -0.404 -0.266 -1.734) 1.800 3.891 ( -1.092 1.942 0.557) 2.296 4.230 ( -14.504 -1.112 -0.248) 14.548 5.162 ( 4.354 -4.983 4.396) 7.944======================= Grid point 764 (215/231) =======================q-point: ( 0.46 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( 0.000 10.287 7.374) 12.657 1.066 ( -0.000 6.133 -4.040) 7.344 1.415 ( -0.000 8.569 -9.061) 12.471 2.198 ( 0.000 3.358 5.504) 6.447 2.623 ( 0.000 10.172 5.438) 11.534 3.094 ( -0.000 8.739 -8.525) 12.208 3.203 ( -0.000 -2.132 -3.863) 4.412 3.351 ( 0.000 3.639 8.040) 8.825 3.787 ( 0.000 0.723 2.228) 2.342 4.000 ( 0.000 -1.470 1.610) 2.180 4.957 ( -0.000 -5.096 -0.968) 5.187 5.351 ( -0.000 -7.750 -6.208) 9.930======================= Grid point 765 (216/231) =======================q-point: ( 0.54 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.053 ( -1.021 8.626 -3.463) 9.351 1.259 ( 7.394 7.905 0.722) 10.848 1.479 ( 0.123 14.453 -6.480) 15.840 2.277 ( 1.918 2.610 2.319) 3.983 2.844 ( 9.312 10.800 10.520) 17.721 3.123 ( -2.960 3.460 -1.693) 4.857 3.221 ( 4.529 -0.227 -5.419) 7.066 3.343 ( -4.658 3.681 0.762) 5.986 3.845 ( 2.995 0.564 3.017) 4.289 3.974 ( -0.651 -3.775 0.465) 3.859 4.891 ( 3.698 -15.074 2.547) 15.729 5.188 ( -10.235 -0.132 -7.974) 12.976======================= Grid point 766 (217/231) =======================q-point: ( 0.62 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( 5.047 10.776 -1.286) 11.968 1.460 ( 3.673 12.628 3.423) 13.590 1.692 ( 7.594 15.156 -1.745) 17.042 2.337 ( 4.432 0.270 -3.526) 5.670 3.047 ( -6.405 -3.384 7.300) 10.285 3.085 ( 3.574 -1.414 0.071) 3.845 3.298 ( 9.048 2.223 2.153) 9.563 3.379 ( 0.438 12.525 -7.154) 14.431 3.861 ( -1.808 -4.727 5.430) 7.423 3.923 ( -0.526 0.347 -4.310) 4.356 4.752 ( -5.470 -13.457 1.132) 14.570 5.029 ( -3.667 -0.150 -2.415) 4.394======================= Grid point 767 (218/231) =======================q-point: ( 0.69 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.393 ( 4.928 11.748 0.616) 12.755 1.661 ( -0.015 17.301 5.781) 18.241 1.993 ( 10.165 12.098 1.525) 15.875 2.441 ( 10.627 -0.732 -8.090) 13.376 2.892 ( -6.165 -9.997 3.739) 12.326 2.983 ( -4.855 -7.576 -3.718) 9.736 3.465 ( 0.009 11.363 -6.599) 13.140 3.573 ( 9.594 4.501 6.849) 12.618 3.784 ( -1.735 -2.136 -0.286) 2.767 3.919 ( -0.453 0.487 0.385) 0.768 4.487 ( -13.823 -2.140 -1.448) 14.062 5.016 ( 4.767 -6.983 2.896) 8.938======================= Grid point 778 (219/231) =======================q-point: ( 0.54 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.151 ( -0.000 7.142 -8.534) 11.128 1.195 ( -0.000 5.880 -7.829) 9.792 1.602 ( -0.000 15.797 -6.306) 17.009 2.375 ( 0.000 7.998 11.929) 14.362 2.900 ( 0.000 11.473 11.762) 16.431 3.112 ( -0.000 -3.008 -7.471) 8.054 3.208 ( 0.000 2.107 0.578) 2.185 3.454 ( 0.000 5.190 1.164) 5.319 3.823 ( 0.000 1.162 2.195) 2.484 3.936 ( 0.000 -5.325 0.602) 5.359 4.687 ( 0.000 -18.673 0.943) 18.696 5.254 ( -0.000 0.777 -8.341) 8.377======================= Grid point 779 (220/231) =======================q-point: ( 0.62 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.197 ( 3.102 8.960 -4.494) 10.493 1.367 ( 12.155 6.101 -8.962) 16.287 1.773 ( 2.352 16.995 -3.758) 17.564 2.436 ( -5.991 8.510 10.814) 15.008 3.026 ( -0.082 -2.125 -4.199) 4.707 3.127 ( -3.605 -4.459 5.496) 7.942 3.193 ( 7.641 4.363 9.438) 12.903 3.498 ( -1.778 11.456 -6.349) 13.218 3.847 ( -0.585 -4.593 3.877) 6.039 3.895 ( 2.070 -0.599 -3.324) 3.961 4.546 ( 4.882 -18.256 1.603) 18.966 5.169 ( -7.597 1.587 -6.469) 10.104======================= Grid point 792 (221/231) =======================q-point: (-0.38 -0.38 -0.69)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.239 ( -0.000 5.431 -8.044) 9.706 1.269 ( -0.000 9.022 -4.859) 10.247 1.912 ( -0.000 16.774 -3.634) 17.163 2.633 ( 0.000 9.161 11.688) 14.850 2.998 ( -0.000 -2.806 -8.849) 9.283 3.106 ( 0.000 -11.439 8.541) 14.276 3.204 ( 0.000 7.239 11.650) 13.716 3.606 ( -0.000 10.278 -5.810) 11.806 3.816 ( -0.000 -5.079 -1.802) 5.389 3.853 ( 0.000 0.823 0.843) 1.178 4.323 ( -0.000 -16.382 -0.066) 16.382 5.228 ( -0.000 0.995 -6.052) 6.133======================= Grid point 920 (222/231) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( 0.000 -0.000 10.448) 10.448 0.849 ( 0.000 -0.000 10.448) 10.448 1.324 ( 0.000 -0.000 17.147) 17.147 2.226 ( -0.000 0.000 -8.121) 8.121 2.226 ( -0.000 0.000 -8.121) 8.121 3.021 ( -0.000 0.000 -11.250) 11.250 3.211 ( 0.000 -0.000 3.942) 3.942 3.211 ( 0.000 -0.000 3.942) 3.942 3.795 ( -0.000 0.000 -0.767) 0.767 3.795 ( -0.000 0.000 -0.767) 0.767 4.825 ( 0.000 -0.000 2.654) 2.654 5.724 ( -0.000 0.000 -0.374) 0.374======================= Grid point 921 (223/231) =======================q-point: ( 0.46 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( -0.446 -0.258 11.905) 11.917 1.004 ( 6.985 4.033 8.837) 11.964 1.261 ( -7.142 -4.124 2.543) 8.631 2.291 ( 4.741 2.737 -10.638) 11.963 2.327 ( 11.962 6.906 3.047) 14.145 2.972 ( 0.268 0.154 -8.619) 8.624 3.161 ( -3.485 -2.012 5.821) 7.077 3.341 ( 7.257 4.190 0.181) 8.382 3.816 ( 0.995 0.574 -1.665) 2.023 3.927 ( 7.738 4.468 -0.953) 8.986 4.894 ( 4.525 2.613 -0.381) 5.239 5.574 ( -11.949 -6.899 0.335) 13.802======================= Grid point 922 (224/231) =======================q-point: ( 0.54 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.911 ( 3.719 2.147 10.913) 11.728 1.086 ( -3.736 -2.157 11.065) 11.876 1.272 ( 11.434 6.601 -5.060) 14.139 2.379 ( 6.027 3.480 -12.304) 14.136 2.685 ( 15.728 9.080 4.560) 18.725 3.012 ( 5.311 3.067 -5.388) 8.164 3.094 ( -3.843 -2.219 7.281) 8.527 3.475 ( 3.794 2.190 -3.287) 5.476 3.830 ( 0.773 0.446 -1.965) 2.158 4.017 ( -0.250 -0.144 -0.211) 0.358 4.971 ( -0.418 -0.241 -3.033) 3.071 5.253 ( -12.918 -7.458 4.037) 15.453======================= Grid point 923 (225/231) =======================q-point: ( 0.62 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.070 ( 7.074 4.084 8.241) 11.604 1.112 ( 2.994 1.729 9.331) 9.951 1.568 ( 14.048 8.111 0.892) 16.246 2.493 ( 7.289 4.208 -12.897) 15.400 2.999 ( 10.909 6.298 -7.339) 14.578 3.036 ( -3.256 -1.880 8.481) 9.277 3.184 ( 7.967 4.600 2.686) 9.583 3.490 ( -0.205 -0.118 -4.929) 4.935 3.841 ( 0.703 0.406 -1.643) 1.833 3.937 ( -5.611 -3.239 0.387) 6.490 4.702 ( -17.040 -9.838 -2.196) 19.799 5.182 ( 1.116 0.645 6.434) 6.562======================= Grid point 934 (226/231) =======================q-point: ( 0.46 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.925 ( 0.000 4.114 12.686) 13.337 0.962 ( 0.000 3.568 -0.122) 3.570 1.334 ( -0.000 -3.131 -0.262) 3.142 2.168 ( 0.000 0.786 1.168) 1.408 2.382 ( -0.000 13.677 -2.849) 13.970 2.955 ( -0.000 1.393 -7.183) 7.317 3.231 ( -0.000 -1.257 -1.300) 1.808 3.280 ( 0.000 5.192 6.094) 8.006 3.785 ( 0.000 0.095 1.281) 1.284 3.937 ( -0.000 8.231 -1.655) 8.395 4.900 ( -0.000 5.439 -0.897) 5.512 5.585 ( -0.000 -12.225 -0.797) 12.251======================= Grid point 935 (227/231) =======================q-point: ( 0.54 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.936 ( -1.032 2.956 4.839) 5.763 1.147 ( 9.441 5.961 5.454) 12.426 1.239 ( -5.889 4.537 -5.497) 9.246 2.244 ( 4.846 0.913 -2.460) 5.511 2.611 ( 9.245 14.796 3.442) 17.783 2.975 ( 1.541 5.025 -5.072) 7.304 3.201 ( -3.249 1.039 2.649) 4.319 3.358 ( 3.611 -0.855 -0.545) 3.751 3.825 ( 1.952 1.565 0.404) 2.534 4.009 ( 1.121 1.641 0.071) 1.988 4.972 ( 2.407 4.172 -1.045) 4.928 5.351 ( -9.798 -14.287 -0.497) 17.331======================= Grid point 936 (228/231) =======================q-point: ( 0.62 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( 4.790 4.676 3.920) 7.757 1.238 ( -2.104 10.436 5.631) 12.043 1.436 ( 11.971 10.045 1.635) 15.712 2.326 ( 6.676 -0.331 -7.839) 10.302 2.926 ( 7.459 13.268 -4.430) 15.853 3.077 ( 3.833 2.230 5.405) 6.991 3.173 ( -2.314 5.700 3.616) 7.136 3.377 ( 4.734 -6.745 -5.068) 9.674 3.864 ( -0.084 3.051 -0.866) 3.172 3.978 ( -3.184 -3.633 -0.355) 4.844 4.924 ( -15.993 -3.269 -4.330) 16.888 5.118 ( 4.137 -8.578 6.637) 11.608======================= Grid point 948 (229/231) =======================q-point: ( 0.54 0.54 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( -0.000 4.362 -8.586) 9.630 1.098 ( 0.000 2.696 6.531) 7.065 1.312 ( -0.000 9.242 -11.213) 14.531 2.273 ( 0.000 5.687 9.891) 11.409 2.680 ( 0.000 14.447 5.012) 15.291 3.018 ( -0.000 8.574 -5.916) 10.417 3.157 ( -0.000 -3.442 -5.772) 6.720 3.425 ( 0.000 3.572 6.911) 7.779 3.809 ( 0.000 0.913 2.360) 2.530 4.012 ( 0.000 -0.612 0.890) 1.080 4.955 ( 0.000 -2.878 0.527) 2.926 5.296 ( -0.000 -11.387 -5.210) 12.522======================= Grid point 1105 (230/231) =======================q-point: ( 0.46 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( 0.000 -0.000 3.814) 3.814 0.918 ( 0.000 -0.000 3.814) 3.814 1.439 ( 0.000 -0.000 6.417) 6.417 2.172 ( -0.000 0.000 -3.035) 3.035 2.172 ( -0.000 0.000 -3.035) 3.035 2.944 ( -0.000 0.000 -4.468) 4.468 3.236 ( 0.000 -0.000 1.357) 1.357 3.236 ( 0.000 -0.000 1.357) 1.357 3.790 ( -0.000 0.000 -0.292) 0.292 3.790 ( -0.000 0.000 -0.292) 0.292 4.842 ( 0.000 -0.000 0.925) 0.925 5.721 ( -0.000 0.000 -0.136) 0.136======================= Grid point 1106 (231/231) =======================q-point: ( 0.54 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 0.00e+00 2.84e-04 2.84e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.928 ( 0.785 0.453 6.928) 6.987 1.017 ( 6.836 3.947 -5.598) 9.677 1.301 ( -8.808 -5.085 5.352) 11.493 2.207 ( 3.080 1.778 -6.799) 7.673 2.358 ( 13.680 7.898 2.886) 16.058 2.924 ( 0.532 0.307 -0.931) 1.115 3.207 ( -2.424 -1.400 3.746) 4.677 3.326 ( 6.028 3.480 -3.319) 7.711 3.799 ( 0.650 0.375 -1.710) 1.868 3.925 ( 7.653 4.418 0.671) 8.862 4.894 ( 3.892 2.247 0.382) 4.510 5.578 ( -11.327 -6.539 0.530) 13.090=================== 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 10.0 216.443 216.443 528.336 -0.000 0.000 -0.000 3/26364 20.0 99.767 99.767 103.364 -0.000 0.000 -0.000 3/26364 30.0 48.095 48.095 35.960 -0.000 0.000 -0.000 3/26364 40.0 29.870 29.870 19.903 -0.000 0.000 -0.000 3/26364 50.0 21.599 21.599 13.920 -0.000 0.000 -0.000 3/26364 60.0 17.023 17.023 10.885 -0.000 0.000 -0.000 3/26364 70.0 14.133 14.133 9.031 -0.000 0.000 -0.000 3/26364 80.0 12.133 12.133 7.764 -0.000 0.000 -0.000 3/26364 90.0 10.660 10.660 6.833 -0.000 0.000 -0.000 3/26364 100.0 9.523 9.523 6.115 -0.000 0.000 -0.000 3/26364 110.0 8.616 8.616 5.540 -0.000 0.000 -0.000 3/26364 120.0 7.874 7.874 5.069 -0.000 0.000 -0.000 3/26364 130.0 7.254 7.254 4.674 -0.000 0.000 -0.000 3/26364 140.0 6.727 6.727 4.339 -0.000 0.000 -0.000 3/26364 150.0 6.273 6.273 4.049 -0.000 0.000 -0.000 3/26364 160.0 5.878 5.878 3.796 -0.000 0.000 -0.000 3/26364 170.0 5.531 5.531 3.574 -0.000 0.000 -0.000 3/26364 180.0 5.223 5.223 3.377 -0.000 0.000 -0.000 3/26364 190.0 4.948 4.948 3.201 -0.000 0.000 -0.000 3/26364 200.0 4.702 4.702 3.042 -0.000 0.000 -0.000 3/26364 210.0 4.478 4.478 2.899 -0.000 0.000 -0.000 3/26364 220.0 4.276 4.276 2.768 -0.000 0.000 -0.000 3/26364 230.0 4.091 4.091 2.649 -0.000 0.000 -0.000 3/26364 240.0 3.921 3.921 2.540 -0.000 0.000 -0.000 3/26364 250.0 3.765 3.765 2.439 -0.000 0.000 -0.000 3/26364 260.0 3.621 3.621 2.347 -0.000 0.000 -0.000 3/26364 270.0 3.488 3.488 2.261 -0.000 0.000 -0.000 3/26364 280.0 3.365 3.365 2.181 -0.000 0.000 -0.000 3/26364 290.0 3.249 3.249 2.107 -0.000 0.000 -0.000 3/26364 300.0 3.142 3.142 2.037 -0.000 0.000 -0.000 3/26364 310.0 3.041 3.041 1.972 -0.000 0.000 -0.000 3/26364 320.0 2.947 2.947 1.911 -0.000 0.000 -0.000 3/26364 330.0 2.858 2.858 1.854 -0.000 0.000 -0.000 3/26364 340.0 2.775 2.775 1.800 -0.000 0.000 -0.000 3/26364 350.0 2.696 2.696 1.749 -0.000 0.000 -0.000 3/26364 360.0 2.622 2.622 1.701 -0.000 0.000 -0.000 3/26364 370.0 2.552 2.552 1.656 -0.000 0.000 -0.000 3/26364 380.0 2.485 2.485 1.613 -0.000 0.000 -0.000 3/26364 390.0 2.422 2.422 1.572 -0.000 0.000 -0.000 3/26364 400.0 2.362 2.362 1.533 -0.000 0.000 -0.000 3/26364 410.0 2.305 2.305 1.496 -0.000 0.000 -0.000 3/26364 420.0 2.250 2.250 1.461 -0.000 0.000 -0.000 3/26364 430.0 2.198 2.198 1.427 -0.000 0.000 -0.000 3/26364 440.0 2.149 2.149 1.395 -0.000 0.000 -0.000 3/26364 450.0 2.101 2.101 1.364 -0.000 0.000 -0.000 3/26364 460.0 2.056 2.056 1.335 -0.000 0.000 -0.000 3/26364 470.0 2.013 2.013 1.307 -0.000 0.000 -0.000 3/26364 480.0 1.971 1.971 1.280 -0.000 0.000 -0.000 3/26364 490.0 1.931 1.931 1.254 -0.000 0.000 -0.000 3/26364 500.0 1.893 1.893 1.229 -0.000 0.000 -0.000 3/26364 510.0 1.856 1.856 1.205 -0.000 0.000 -0.000 3/26364 520.0 1.820 1.820 1.182 -0.000 0.000 -0.000 3/26364 530.0 1.786 1.786 1.160 -0.000 0.000 -0.000 3/26364 540.0 1.753 1.753 1.139 -0.000 0.000 -0.000 3/26364 550.0 1.722 1.722 1.118 -0.000 0.000 -0.000 3/26364 560.0 1.691 1.691 1.099 -0.000 0.000 -0.000 3/26364 570.0 1.662 1.662 1.079 -0.000 0.000 -0.000 3/26364 580.0 1.633 1.633 1.061 -0.000 0.000 -0.000 3/26364 590.0 1.606 1.606 1.043 -0.000 0.000 -0.000 3/26364 600.0 1.579 1.579 1.026 -0.000 0.000 -0.000 3/26364 610.0 1.554 1.554 1.009 -0.000 0.000 -0.000 3/26364 620.0 1.529 1.529 0.993 -0.000 0.000 -0.000 3/26364 630.0 1.505 1.505 0.977 -0.000 0.000 -0.000 3/26364 640.0 1.481 1.481 0.962 -0.000 0.000 -0.000 3/26364 650.0 1.459 1.459 0.948 -0.000 0.000 -0.000 3/26364 660.0 1.437 1.437 0.933 -0.000 0.000 -0.000 3/26364 670.0 1.415 1.415 0.920 -0.000 0.000 -0.000 3/26364 680.0 1.395 1.395 0.906 -0.000 0.000 -0.000 3/26364 690.0 1.374 1.374 0.893 -0.000 0.000 -0.000 3/26364 700.0 1.355 1.355 0.880 -0.000 0.000 -0.000 3/26364 710.0 1.336 1.336 0.868 -0.000 0.000 -0.000 3/26364 720.0 1.318 1.318 0.856 -0.000 0.000 -0.000 3/26364 730.0 1.300 1.300 0.845 -0.000 0.000 -0.000 3/26364 740.0 1.282 1.282 0.833 -0.000 0.000 -0.000 3/26364 750.0 1.265 1.265 0.822 -0.000 0.000 -0.000 3/26364 760.0 1.249 1.249 0.811 -0.000 0.000 -0.000 3/26364 770.0 1.232 1.232 0.801 -0.000 0.000 -0.000 3/26364 780.0 1.217 1.217 0.791 -0.000 0.000 -0.000 3/26364 790.0 1.201 1.201 0.781 -0.000 0.000 -0.000 3/26364 800.0 1.186 1.186 0.771 -0.000 0.000 -0.000 3/26364 810.0 1.172 1.172 0.762 -0.000 0.000 -0.000 3/26364 820.0 1.158 1.158 0.752 -0.000 0.000 -0.000 3/26364 830.0 1.144 1.144 0.743 -0.000 0.000 -0.000 3/26364 840.0 1.130 1.130 0.735 -0.000 0.000 -0.000 3/26364 850.0 1.117 1.117 0.726 -0.000 0.000 -0.000 3/26364 860.0 1.104 1.104 0.718 -0.000 0.000 -0.000 3/26364 870.0 1.092 1.092 0.709 -0.000 0.000 -0.000 3/26364 880.0 1.079 1.079 0.701 -0.000 0.000 -0.000 3/26364 890.0 1.067 1.067 0.694 -0.000 0.000 -0.000 3/26364 900.0 1.055 1.055 0.686 -0.000 0.000 -0.000 3/26364 910.0 1.044 1.044 0.678 -0.000 0.000 -0.000 3/26364 920.0 1.032 1.032 0.671 -0.000 0.000 -0.000 3/26364 930.0 1.021 1.021 0.664 -0.000 0.000 -0.000 3/26364 940.0 1.011 1.011 0.657 -0.000 0.000 -0.000 3/26364 950.0 1.000 1.000 0.650 -0.000 0.000 -0.000 3/26364 960.0 0.990 0.990 0.643 -0.000 0.000 -0.000 3/26364 970.0 0.979 0.979 0.637 -0.000 0.000 -0.000 3/26364 980.0 0.970 0.970 0.630 -0.000 0.000 -0.000 3/26364 990.0 0.960 0.960 0.624 -0.000 0.000 -0.000 3/26364 1000.0 0.950 0.950 0.618 -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 2026-01-08 02:23:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|