# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/c90a5637-3285-4f73-b1d8-57d32906af8e/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 Cd(GaS2)2 / I-4 (82) / materials id 4452](https://mdr.nims.go.jp/datasets/db59c439-de7e-4157-93b2-ce224cacadf1) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 20:12:04]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-4 (82)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -2.755537490000000 2.755537490000000 5.084269055000000 b 2.755537490000000 -2.755537490000000 5.084269055000000 c 2.755537490000000 2.755537490000000 -5.084269055000000Atomic positions (fractional): *1 S 0.86592450659932 0.40358206643044 0.99378639941002 32.065 2 S 0.59641793356956 0.59020433297957 0.46234244016888 32.065 3 S 0.12786189281069 0.13407549340068 0.53765755983112 32.065 4 S 0.40979566702043 0.87213810718931 0.00621360058998 32.065 *5 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *6 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.511074980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.511074980000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.168538110000000Atomic positions (fractional): *1 S 0.26572197962057 0.72806441978945 0.13786008680988 32.065 > 1 2 S 0.22806441978945 0.23427802037943 0.36213991319012 32.065 > 2 3 S 0.77193558021055 0.76572197962057 0.36213991319012 32.065 > 3 4 S 0.73427802037943 0.27193558021055 0.13786008680988 32.065 > 4 5 S 0.76572197962057 0.22806441978945 0.63786008680988 32.065 > 1 6 S 0.72806441978945 0.73427802037943 0.86213991319012 32.065 > 2 7 S 0.27193558021055 0.26572197962057 0.86213991319012 32.065 > 3 8 S 0.23427802037943 0.77193558021055 0.63786008680988 32.065 > 4 *9 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 5 *10 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 6 11 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 5 12 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 6 *13 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 14 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7-------------------------------- super cell --------------------------------Lattice vectors: a 11.022149960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.022149960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.337076220000000Atomic positions (fractional): *1 S 0.13286098981028 0.36403220989472 0.06893004340494 32.065 > 1 2 S 0.63286098981028 0.36403220989472 0.06893004340494 32.065 > 1 3 S 0.13286098981028 0.86403220989472 0.06893004340494 32.065 > 1 4 S 0.63286098981028 0.86403220989472 0.06893004340494 32.065 > 1 5 S 0.13286098981028 0.36403220989472 0.56893004340494 32.065 > 1 6 S 0.63286098981028 0.36403220989472 0.56893004340494 32.065 > 1 7 S 0.13286098981028 0.86403220989472 0.56893004340494 32.065 > 1 8 S 0.63286098981028 0.86403220989472 0.56893004340494 32.065 > 1 9 S 0.11403220989472 0.11713901018972 0.18106995659506 32.065 > 2 10 S 0.61403220989472 0.11713901018972 0.18106995659506 32.065 > 2 11 S 0.11403220989472 0.61713901018972 0.18106995659506 32.065 > 2 12 S 0.61403220989472 0.61713901018972 0.18106995659506 32.065 > 2 13 S 0.11403220989472 0.11713901018972 0.68106995659506 32.065 > 2 14 S 0.61403220989472 0.11713901018972 0.68106995659506 32.065 > 2 15 S 0.11403220989472 0.61713901018972 0.68106995659506 32.065 > 2 16 S 0.61403220989472 0.61713901018972 0.68106995659506 32.065 > 2 17 S 0.38596779010528 0.38286098981028 0.18106995659506 32.065 > 3 18 S 0.88596779010528 0.38286098981028 0.18106995659506 32.065 > 3 19 S 0.38596779010528 0.88286098981028 0.18106995659506 32.065 > 3 20 S 0.88596779010528 0.88286098981028 0.18106995659506 32.065 > 3 21 S 0.38596779010528 0.38286098981028 0.68106995659506 32.065 > 3 22 S 0.88596779010528 0.38286098981028 0.68106995659506 32.065 > 3 23 S 0.38596779010528 0.88286098981028 0.68106995659506 32.065 > 3 24 S 0.88596779010528 0.88286098981028 0.68106995659506 32.065 > 3 25 S 0.36713901018972 0.13596779010528 0.06893004340494 32.065 > 4 26 S 0.86713901018972 0.13596779010528 0.06893004340494 32.065 > 4 27 S 0.36713901018972 0.63596779010528 0.06893004340494 32.065 > 4 28 S 0.86713901018972 0.63596779010528 0.06893004340494 32.065 > 4 29 S 0.36713901018972 0.13596779010528 0.56893004340494 32.065 > 4 30 S 0.86713901018972 0.13596779010528 0.56893004340494 32.065 > 4 31 S 0.36713901018972 0.63596779010528 0.56893004340494 32.065 > 4 32 S 0.86713901018972 0.63596779010528 0.56893004340494 32.065 > 4 33 S 0.38286098981028 0.11403220989472 0.31893004340494 32.065 > 1 34 S 0.88286098981028 0.11403220989472 0.31893004340494 32.065 > 1 35 S 0.38286098981028 0.61403220989472 0.31893004340494 32.065 > 1 36 S 0.88286098981028 0.61403220989472 0.31893004340494 32.065 > 1 37 S 0.38286098981028 0.11403220989472 0.81893004340494 32.065 > 1 38 S 0.88286098981028 0.11403220989472 0.81893004340494 32.065 > 1 39 S 0.38286098981028 0.61403220989472 0.81893004340494 32.065 > 1 40 S 0.88286098981028 0.61403220989472 0.81893004340494 32.065 > 1 41 S 0.36403220989472 0.36713901018972 0.43106995659506 32.065 > 2 42 S 0.86403220989472 0.36713901018972 0.43106995659506 32.065 > 2 43 S 0.36403220989472 0.86713901018972 0.43106995659506 32.065 > 2 44 S 0.86403220989472 0.86713901018972 0.43106995659506 32.065 > 2 45 S 0.36403220989472 0.36713901018972 0.93106995659506 32.065 > 2 46 S 0.86403220989472 0.36713901018972 0.93106995659506 32.065 > 2 47 S 0.36403220989472 0.86713901018972 0.93106995659506 32.065 > 2 48 S 0.86403220989472 0.86713901018972 0.93106995659506 32.065 > 2 49 S 0.13596779010528 0.13286098981028 0.43106995659506 32.065 > 3 50 S 0.63596779010528 0.13286098981028 0.43106995659506 32.065 > 3 51 S 0.13596779010528 0.63286098981028 0.43106995659506 32.065 > 3 52 S 0.63596779010528 0.63286098981028 0.43106995659506 32.065 > 3 53 S 0.13596779010528 0.13286098981028 0.93106995659506 32.065 > 3 54 S 0.63596779010528 0.13286098981028 0.93106995659506 32.065 > 3 55 S 0.13596779010528 0.63286098981028 0.93106995659506 32.065 > 3 56 S 0.63596779010528 0.63286098981028 0.93106995659506 32.065 > 3 57 S 0.11713901018972 0.38596779010528 0.31893004340494 32.065 > 4 58 S 0.61713901018972 0.38596779010528 0.31893004340494 32.065 > 4 59 S 0.11713901018972 0.88596779010528 0.31893004340494 32.065 > 4 60 S 0.61713901018972 0.88596779010528 0.31893004340494 32.065 > 4 61 S 0.11713901018972 0.38596779010528 0.81893004340494 32.065 > 4 62 S 0.61713901018972 0.38596779010528 0.81893004340494 32.065 > 4 63 S 0.11713901018972 0.88596779010528 0.81893004340494 32.065 > 4 64 S 0.61713901018972 0.88596779010528 0.81893004340494 32.065 > 4 *65 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 5 66 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 5 67 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 5 68 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 5 69 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 5 70 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 5 71 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 5 72 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 5 *73 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 6 74 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 6 75 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 6 76 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 6 77 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 6 78 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 6 79 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 6 80 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 6 81 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 5 82 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 5 83 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 5 84 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 5 85 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 5 86 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 5 87 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 5 88 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 5 89 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 6 90 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 6 91 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 6 92 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 6 93 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 6 94 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 6 95 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 6 96 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 6 *97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 7 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 7 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 7 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 7 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 7 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 7 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 7 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 7 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 7 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 7 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 7 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 7 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 7 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 7 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 7 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 7----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1739728 0.0000001 0.0000000 -0.0000001 6.1739728 0.0000000 0.0000000 0.0000000 6.1023709-------------------------- Born effective charges -------------------------- 1 S -1.6961317 0.3174640 -0.2602316 0.3858662 -2.0171605 -0.5649311 -0.3704549 -0.5484853 -1.8671899 2 S -2.0171605 -0.3858662 0.5649311 -0.3174640 -1.6961317 -0.2602316 0.5484853 -0.3704549 -1.8671899 3 S -2.0171605 -0.3858662 -0.5649311 -0.3174640 -1.6961317 0.2602316 -0.5484853 0.3704549 -1.8671899 4 S -1.6961317 0.3174640 0.2602316 0.3858662 -2.0171605 0.5649311 0.3704549 0.5484853 -1.8671899 5 Ga 2.4696017 -0.1761137 0.0000000 0.1761137 2.4696017 0.0000000 0.0000000 0.0000000 2.8826871 6 Ga 2.6662830 0.5730581 0.0000000 -0.5730581 2.6662830 0.0000000 0.0000000 0.0000000 2.6635814 7 Cd 2.2906996 -0.2601402 0.0000000 0.2601402 2.2906996 0.0000000 0.0000000 0.0000000 1.9224912----------------------------------------------------------------------------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: 336/336Permutation basis: 4494/4494Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 929Number of blocks in projector: 929Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 10--- Eigsh_solver_block: 1 / 10 ---Block_size: 372Use standard eigh solver.--- Eigsh_solver_block: 2 / 10 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 10 ---Block_size: 194Use standard eigh solver.--- Eigsh_solver_block: 4 / 10 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 5 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 10 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (929, 912), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (123, 119), data: True|-- (194, 190), data: True|-- (234, 229), data: True|-- (372, 368), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 0.955Solver_block: 200 / 240 - Time: 0.960Solver_block: 240 / 240 - Time: 0.443Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.373--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336Permutation basis: 4494/4494Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 929Number of blocks in projector: 929Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 10--- Eigsh_solver_block: 1 / 10 ---Block_size: 372Use standard eigh solver.--- Eigsh_solver_block: 2 / 10 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 10 ---Block_size: 194Use standard eigh solver.--- Eigsh_solver_block: 4 / 10 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 5 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 10 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 10 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (929, 912), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (123, 119), data: True|-- (194, 190), data: True|-- (234, 229), data: True|-- (372, 368), 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 2026-01-07 20:12:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:12:17]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-4 (82)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.755537490000000 2.755537490000000 5.084269055000000 b 2.755537490000000 -2.755537490000000 5.084269055000000 c 2.755537490000000 2.755537490000000 -5.084269055000000Atomic positions (fractional): 1 S 0.86592450659932 0.40358206643044 0.99378639941002 32.065 2 S 0.59641793356956 0.59020433297957 0.46234244016888 32.065 3 S 0.12786189281069 0.13407549340068 0.53765755983112 32.065 4 S 0.40979566702043 0.87213810718931 0.00621360058998 32.065 5 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 11.022149960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.022149960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.337076220000000Atomic positions (fractional): 1 S 0.13286098981028 0.36403220989472 0.06893004340494 32.065 > 1 2 S 0.63286098981028 0.36403220989472 0.06893004340494 32.065 > 1 3 S 0.13286098981028 0.86403220989472 0.06893004340494 32.065 > 1 4 S 0.63286098981028 0.86403220989472 0.06893004340494 32.065 > 1 5 S 0.13286098981028 0.36403220989472 0.56893004340494 32.065 > 1 6 S 0.63286098981028 0.36403220989472 0.56893004340494 32.065 > 1 7 S 0.13286098981028 0.86403220989472 0.56893004340494 32.065 > 1 8 S 0.63286098981028 0.86403220989472 0.56893004340494 32.065 > 1 9 S 0.11403220989472 0.11713901018972 0.18106995659506 32.065 > 9 10 S 0.61403220989472 0.11713901018972 0.18106995659506 32.065 > 9 11 S 0.11403220989472 0.61713901018972 0.18106995659506 32.065 > 9 12 S 0.61403220989472 0.61713901018972 0.18106995659506 32.065 > 9 13 S 0.11403220989472 0.11713901018972 0.68106995659506 32.065 > 9 14 S 0.61403220989472 0.11713901018972 0.68106995659506 32.065 > 9 15 S 0.11403220989472 0.61713901018972 0.68106995659506 32.065 > 9 16 S 0.61403220989472 0.61713901018972 0.68106995659506 32.065 > 9 17 S 0.38596779010528 0.38286098981028 0.18106995659506 32.065 > 17 18 S 0.88596779010528 0.38286098981028 0.18106995659506 32.065 > 17 19 S 0.38596779010528 0.88286098981028 0.18106995659506 32.065 > 17 20 S 0.88596779010528 0.88286098981028 0.18106995659506 32.065 > 17 21 S 0.38596779010528 0.38286098981028 0.68106995659506 32.065 > 17 22 S 0.88596779010528 0.38286098981028 0.68106995659506 32.065 > 17 23 S 0.38596779010528 0.88286098981028 0.68106995659506 32.065 > 17 24 S 0.88596779010528 0.88286098981028 0.68106995659506 32.065 > 17 25 S 0.36713901018972 0.13596779010528 0.06893004340494 32.065 > 25 26 S 0.86713901018972 0.13596779010528 0.06893004340494 32.065 > 25 27 S 0.36713901018972 0.63596779010528 0.06893004340494 32.065 > 25 28 S 0.86713901018972 0.63596779010528 0.06893004340494 32.065 > 25 29 S 0.36713901018972 0.13596779010528 0.56893004340494 32.065 > 25 30 S 0.86713901018972 0.13596779010528 0.56893004340494 32.065 > 25 31 S 0.36713901018972 0.63596779010528 0.56893004340494 32.065 > 25 32 S 0.86713901018972 0.63596779010528 0.56893004340494 32.065 > 25 33 S 0.38286098981028 0.11403220989472 0.31893004340494 32.065 > 1 34 S 0.88286098981028 0.11403220989472 0.31893004340494 32.065 > 1 35 S 0.38286098981028 0.61403220989472 0.31893004340494 32.065 > 1 36 S 0.88286098981028 0.61403220989472 0.31893004340494 32.065 > 1 37 S 0.38286098981028 0.11403220989472 0.81893004340494 32.065 > 1 38 S 0.88286098981028 0.11403220989472 0.81893004340494 32.065 > 1 39 S 0.38286098981028 0.61403220989472 0.81893004340494 32.065 > 1 40 S 0.88286098981028 0.61403220989472 0.81893004340494 32.065 > 1 41 S 0.36403220989472 0.36713901018972 0.43106995659506 32.065 > 9 42 S 0.86403220989472 0.36713901018972 0.43106995659506 32.065 > 9 43 S 0.36403220989472 0.86713901018972 0.43106995659506 32.065 > 9 44 S 0.86403220989472 0.86713901018972 0.43106995659506 32.065 > 9 45 S 0.36403220989472 0.36713901018972 0.93106995659506 32.065 > 9 46 S 0.86403220989472 0.36713901018972 0.93106995659506 32.065 > 9 47 S 0.36403220989472 0.86713901018972 0.93106995659506 32.065 > 9 48 S 0.86403220989472 0.86713901018972 0.93106995659506 32.065 > 9 49 S 0.13596779010528 0.13286098981028 0.43106995659506 32.065 > 17 50 S 0.63596779010528 0.13286098981028 0.43106995659506 32.065 > 17 51 S 0.13596779010528 0.63286098981028 0.43106995659506 32.065 > 17 52 S 0.63596779010528 0.63286098981028 0.43106995659506 32.065 > 17 53 S 0.13596779010528 0.13286098981028 0.93106995659506 32.065 > 17 54 S 0.63596779010528 0.13286098981028 0.93106995659506 32.065 > 17 55 S 0.13596779010528 0.63286098981028 0.93106995659506 32.065 > 17 56 S 0.63596779010528 0.63286098981028 0.93106995659506 32.065 > 17 57 S 0.11713901018972 0.38596779010528 0.31893004340494 32.065 > 25 58 S 0.61713901018972 0.38596779010528 0.31893004340494 32.065 > 25 59 S 0.11713901018972 0.88596779010528 0.31893004340494 32.065 > 25 60 S 0.61713901018972 0.88596779010528 0.31893004340494 32.065 > 25 61 S 0.11713901018972 0.38596779010528 0.81893004340494 32.065 > 25 62 S 0.61713901018972 0.38596779010528 0.81893004340494 32.065 > 25 63 S 0.11713901018972 0.88596779010528 0.81893004340494 32.065 > 25 64 S 0.61713901018972 0.88596779010528 0.81893004340494 32.065 > 25 65 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 65 66 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 65 67 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 65 68 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 65 69 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 65 70 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 65 71 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 65 72 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 65 73 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 73 74 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 73 75 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 73 76 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 73 77 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 73 78 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 73 79 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 73 80 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 73 81 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 65 82 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 65 83 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 65 84 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 65 85 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 65 86 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 65 87 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 65 88 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 65 89 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 73 90 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 73 91 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 73 92 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 73 93 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 73 94 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 73 95 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 73 96 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 73 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 97 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 97 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 97 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 97 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 97 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 97 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 97 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.1739728 0.0000001 0.0000000 -0.0000001 6.1739728 0.0000000 0.0000000 0.0000000 6.1023709-------------------------- Born effective charges -------------------------- 1 S -1.6961317 0.3174640 -0.2602316 0.3858662 -2.0171605 -0.5649311 -0.3704549 -0.5484853 -1.8671899 2 S -2.0171605 -0.3858662 0.5649311 -0.3174640 -1.6961317 -0.2602316 0.5484853 -0.3704549 -1.8671899 3 S -2.0171605 -0.3858662 -0.5649311 -0.3174640 -1.6961317 0.2602316 -0.5484853 0.3704549 -1.8671899 4 S -1.6961317 0.3174640 0.2602316 0.3858662 -2.0171605 0.5649311 0.3704549 0.5484853 -1.8671899 5 Ga 2.4696017 -0.1761137 0.0000000 0.1761137 2.4696017 0.0000000 0.0000000 0.0000000 2.8826871 6 Ga 2.6662830 0.5730581 0.0000000 -0.5730581 2.6662830 0.0000000 0.0000000 0.0000000 2.6635814 7 Cd 2.2906996 -0.2601402 0.0000000 0.2601402 2.2906996 0.0000000 0.0000000 0.0000000 1.9224912----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 65, 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[ 73, 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[ 97, 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: 0.00000006 (xzy) 0.00000006 (xzy) 0.00000006 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000005 (yx) -0.00000005 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:12:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:12:28]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-4 (82)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.755537490000000 2.755537490000000 5.084269055000000 b 2.755537490000000 -2.755537490000000 5.084269055000000 c 2.755537490000000 2.755537490000000 -5.084269055000000Atomic positions (fractional): 1 S 0.86592450659932 0.40358206643044 0.99378639941002 32.065 2 S 0.59641793356956 0.59020433297957 0.46234244016888 32.065 3 S 0.12786189281069 0.13407549340068 0.53765755983112 32.065 4 S 0.40979566702043 0.87213810718931 0.00621360058998 32.065 5 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 6 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 7 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411-------------------------------- supercell ---------------------------------Lattice vectors: a 11.022149960000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.022149960000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.337076220000000Atomic positions (fractional): 1 S 0.13286098981028 0.36403220989472 0.06893004340494 32.065 > 1 2 S 0.63286098981028 0.36403220989472 0.06893004340494 32.065 > 1 3 S 0.13286098981028 0.86403220989472 0.06893004340494 32.065 > 1 4 S 0.63286098981028 0.86403220989472 0.06893004340494 32.065 > 1 5 S 0.13286098981028 0.36403220989472 0.56893004340494 32.065 > 1 6 S 0.63286098981028 0.36403220989472 0.56893004340494 32.065 > 1 7 S 0.13286098981028 0.86403220989472 0.56893004340494 32.065 > 1 8 S 0.63286098981028 0.86403220989472 0.56893004340494 32.065 > 1 9 S 0.11403220989472 0.11713901018972 0.18106995659506 32.065 > 9 10 S 0.61403220989472 0.11713901018972 0.18106995659506 32.065 > 9 11 S 0.11403220989472 0.61713901018972 0.18106995659506 32.065 > 9 12 S 0.61403220989472 0.61713901018972 0.18106995659506 32.065 > 9 13 S 0.11403220989472 0.11713901018972 0.68106995659506 32.065 > 9 14 S 0.61403220989472 0.11713901018972 0.68106995659506 32.065 > 9 15 S 0.11403220989472 0.61713901018972 0.68106995659506 32.065 > 9 16 S 0.61403220989472 0.61713901018972 0.68106995659506 32.065 > 9 17 S 0.38596779010528 0.38286098981028 0.18106995659506 32.065 > 17 18 S 0.88596779010528 0.38286098981028 0.18106995659506 32.065 > 17 19 S 0.38596779010528 0.88286098981028 0.18106995659506 32.065 > 17 20 S 0.88596779010528 0.88286098981028 0.18106995659506 32.065 > 17 21 S 0.38596779010528 0.38286098981028 0.68106995659506 32.065 > 17 22 S 0.88596779010528 0.38286098981028 0.68106995659506 32.065 > 17 23 S 0.38596779010528 0.88286098981028 0.68106995659506 32.065 > 17 24 S 0.88596779010528 0.88286098981028 0.68106995659506 32.065 > 17 25 S 0.36713901018972 0.13596779010528 0.06893004340494 32.065 > 25 26 S 0.86713901018972 0.13596779010528 0.06893004340494 32.065 > 25 27 S 0.36713901018972 0.63596779010528 0.06893004340494 32.065 > 25 28 S 0.86713901018972 0.63596779010528 0.06893004340494 32.065 > 25 29 S 0.36713901018972 0.13596779010528 0.56893004340494 32.065 > 25 30 S 0.86713901018972 0.13596779010528 0.56893004340494 32.065 > 25 31 S 0.36713901018972 0.63596779010528 0.56893004340494 32.065 > 25 32 S 0.86713901018972 0.63596779010528 0.56893004340494 32.065 > 25 33 S 0.38286098981028 0.11403220989472 0.31893004340494 32.065 > 1 34 S 0.88286098981028 0.11403220989472 0.31893004340494 32.065 > 1 35 S 0.38286098981028 0.61403220989472 0.31893004340494 32.065 > 1 36 S 0.88286098981028 0.61403220989472 0.31893004340494 32.065 > 1 37 S 0.38286098981028 0.11403220989472 0.81893004340494 32.065 > 1 38 S 0.88286098981028 0.11403220989472 0.81893004340494 32.065 > 1 39 S 0.38286098981028 0.61403220989472 0.81893004340494 32.065 > 1 40 S 0.88286098981028 0.61403220989472 0.81893004340494 32.065 > 1 41 S 0.36403220989472 0.36713901018972 0.43106995659506 32.065 > 9 42 S 0.86403220989472 0.36713901018972 0.43106995659506 32.065 > 9 43 S 0.36403220989472 0.86713901018972 0.43106995659506 32.065 > 9 44 S 0.86403220989472 0.86713901018972 0.43106995659506 32.065 > 9 45 S 0.36403220989472 0.36713901018972 0.93106995659506 32.065 > 9 46 S 0.86403220989472 0.36713901018972 0.93106995659506 32.065 > 9 47 S 0.36403220989472 0.86713901018972 0.93106995659506 32.065 > 9 48 S 0.86403220989472 0.86713901018972 0.93106995659506 32.065 > 9 49 S 0.13596779010528 0.13286098981028 0.43106995659506 32.065 > 17 50 S 0.63596779010528 0.13286098981028 0.43106995659506 32.065 > 17 51 S 0.13596779010528 0.63286098981028 0.43106995659506 32.065 > 17 52 S 0.63596779010528 0.63286098981028 0.43106995659506 32.065 > 17 53 S 0.13596779010528 0.13286098981028 0.93106995659506 32.065 > 17 54 S 0.63596779010528 0.13286098981028 0.93106995659506 32.065 > 17 55 S 0.13596779010528 0.63286098981028 0.93106995659506 32.065 > 17 56 S 0.63596779010528 0.63286098981028 0.93106995659506 32.065 > 17 57 S 0.11713901018972 0.38596779010528 0.31893004340494 32.065 > 25 58 S 0.61713901018972 0.38596779010528 0.31893004340494 32.065 > 25 59 S 0.11713901018972 0.88596779010528 0.31893004340494 32.065 > 25 60 S 0.61713901018972 0.88596779010528 0.31893004340494 32.065 > 25 61 S 0.11713901018972 0.38596779010528 0.81893004340494 32.065 > 25 62 S 0.61713901018972 0.38596779010528 0.81893004340494 32.065 > 25 63 S 0.11713901018972 0.88596779010528 0.81893004340494 32.065 > 25 64 S 0.61713901018972 0.88596779010528 0.81893004340494 32.065 > 25 65 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 65 66 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 65 67 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 65 68 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 65 69 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 65 70 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 65 71 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 65 72 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 65 73 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 73 74 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 73 75 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 73 76 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 73 77 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 73 78 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 73 79 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 73 80 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 73 81 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 65 82 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 65 83 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 65 84 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 65 85 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 65 86 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 65 87 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 65 88 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 65 89 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 73 90 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 73 91 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 73 92 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 73 93 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 73 94 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 73 95 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 73 96 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 73 97 Cd 0.00000000000000 0.00000000000000 0.00000000000000 112.411 > 97 98 Cd 0.50000000000000 0.00000000000000 0.00000000000000 112.411 > 97 99 Cd 0.00000000000000 0.50000000000000 0.00000000000000 112.411 > 97 100 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 97 101 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 97 102 Cd 0.50000000000000 0.00000000000000 0.50000000000000 112.411 > 97 103 Cd 0.00000000000000 0.50000000000000 0.50000000000000 112.411 > 97 104 Cd 0.50000000000000 0.50000000000000 0.50000000000000 112.411 > 97 105 Cd 0.25000000000000 0.25000000000000 0.25000000000000 112.411 > 97 106 Cd 0.75000000000000 0.25000000000000 0.25000000000000 112.411 > 97 107 Cd 0.25000000000000 0.75000000000000 0.25000000000000 112.411 > 97 108 Cd 0.75000000000000 0.75000000000000 0.25000000000000 112.411 > 97 109 Cd 0.25000000000000 0.25000000000000 0.75000000000000 112.411 > 97 110 Cd 0.75000000000000 0.25000000000000 0.75000000000000 112.411 > 97 111 Cd 0.25000000000000 0.75000000000000 0.75000000000000 112.411 > 97 112 Cd 0.75000000000000 0.75000000000000 0.75000000000000 112.411 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.1739728 0.0000001 0.0000000 -0.0000001 6.1739728 0.0000000 0.0000000 0.0000000 6.1023709-------------------------- Born effective charges -------------------------- 1 S -1.6961317 0.3174640 -0.2602316 0.3858662 -2.0171605 -0.5649311 -0.3704549 -0.5484853 -1.8671899 2 S -2.0171605 -0.3858662 0.5649311 -0.3174640 -1.6961317 -0.2602316 0.5484853 -0.3704549 -1.8671899 3 S -2.0171605 -0.3858662 -0.5649311 -0.3174640 -1.6961317 0.2602316 -0.5484853 0.3704549 -1.8671899 4 S -1.6961317 0.3174640 0.2602316 0.3858662 -2.0171605 0.5649311 0.3704549 0.5484853 -1.8671899 5 Ga 2.4696017 -0.1761137 0.0000000 0.1761137 2.4696017 0.0000000 0.0000000 0.0000000 2.8826871 6 Ga 2.6662830 0.5730581 0.0000000 -0.5730581 2.6662830 0.0000000 0.0000000 0.0000000 2.6635814 7 Cd 2.2906996 -0.2601402 0.0000000 0.2601402 2.2906996 0.0000000 0.0000000 0.0000000 1.9224912----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000006 (xzy) 0.00000006 (xzy) 0.00000006 (xyz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 1 9 90 ]Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.77, Number of G-points: 291, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/126) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 126Calculating 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 2.456 ( 0.000 -0.000 0.000) 0.000 2.456 ( 0.000 -0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 -0.000 0.000) 0.000 3.871 ( -0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.220 ( -0.000 0.000 0.000) 0.000 7.569 ( 0.000 0.000 0.000) 0.000 9.038 ( 0.000 -0.000 0.000) 0.000 9.333 ( 0.000 0.000 0.000) 0.000 9.428 ( 0.000 0.000 0.000) 0.000 9.428 ( -0.000 0.000 0.000) 0.000 10.306 ( 0.000 0.000 0.000) 0.000 10.495 ( -0.000 0.000 0.000) 0.000 10.495 ( 0.000 0.000 0.000) 0.000 10.795 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/126) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( 11.967 16.522 -0.000) 20.401 0.838 ( 18.169 20.694 -0.000) 27.539 1.141 ( 27.471 24.668 0.000) 36.921 2.423 ( 1.167 -4.799 0.000) 4.939 2.466 ( -2.758 1.814 -0.000) 3.301 2.603 ( 1.152 1.332 -0.000) 1.761 3.803 ( -0.548 -7.347 0.000) 7.368 3.822 ( -6.055 0.810 -0.000) 6.109 4.752 ( 1.830 2.009 -0.000) 2.718 6.450 ( 0.066 -0.107 0.000) 0.126 7.141 ( -1.223 -7.623 0.000) 7.720 7.249 ( -8.408 2.541 -0.000) 8.784 7.681 ( 5.498 0.581 0.000) 5.528 9.017 ( -1.119 -1.012 -0.000) 1.509 9.347 ( 2.539 -0.973 0.000) 2.720 9.429 ( -2.534 2.523 -0.000) 3.576 10.215 ( -1.606 -0.150 -0.000) 1.613 10.385 ( 3.007 1.403 0.000) 3.318 10.500 ( -1.209 1.166 -0.000) 1.680 10.772 ( 0.509 -2.168 0.000) 2.227 11.108 ( -0.963 -1.429 0.000) 1.724======================= Grid point 2 (3/126) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( 6.077 12.347 -0.000) 13.762 1.504 ( 13.102 12.230 0.000) 17.923 2.006 ( 18.170 12.032 0.000) 21.793 2.348 ( -3.813 1.093 -0.000) 3.966 2.467 ( 2.487 -1.476 0.000) 2.892 2.602 ( -1.438 -1.100 -0.000) 1.810 3.628 ( -1.274 -6.364 0.000) 6.491 3.684 ( -7.045 -0.680 -0.000) 7.077 4.830 ( 1.762 1.660 0.000) 2.421 6.491 ( 3.214 1.804 0.000) 3.686 6.969 ( -2.756 -2.992 0.000) 4.068 7.154 ( -4.918 0.417 -0.000) 4.936 7.770 ( 3.625 -0.923 0.000) 3.741 8.952 ( -2.061 -1.914 -0.000) 2.812 9.395 ( 5.309 -3.064 0.000) 6.129 9.423 ( -4.826 5.077 -0.000) 7.005 10.174 ( -3.436 -0.220 -0.000) 3.443 10.446 ( -1.066 -0.103 -0.000) 1.071 10.468 ( 0.375 -0.709 0.000) 0.802 10.763 ( 1.781 -0.837 0.000) 1.967 11.037 ( -1.667 -2.722 0.000) 3.192======================= Grid point 3 (4/126) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( -0.717 7.331 -0.000) 7.366 1.812 ( 6.835 -0.600 0.000) 6.861 2.115 ( -6.793 -8.289 0.000) 10.717 2.378 ( 1.484 -1.170 0.000) 1.890 2.489 ( -0.138 2.501 -0.000) 2.505 2.653 ( 5.225 2.942 0.000) 5.996 3.467 ( -8.543 -0.338 -0.000) 8.550 3.639 ( 4.258 0.212 0.000) 4.263 4.891 ( 1.705 1.236 0.000) 2.106 6.656 ( 6.986 3.204 0.000) 7.685 6.940 ( -0.539 3.038 -0.000) 3.086 7.070 ( -3.257 0.142 -0.000) 3.260 7.776 ( 0.422 -3.152 0.000) 3.180 8.884 ( -0.588 -1.437 0.000) 1.552 9.377 ( -1.928 -0.016 -0.000) 1.928 9.500 ( 2.993 2.280 0.000) 3.762 10.042 ( -5.353 -3.121 -0.000) 6.197 10.341 ( -4.119 -2.517 -0.000) 4.827 10.513 ( 1.583 0.732 0.000) 1.745 10.789 ( 1.077 0.109 0.000) 1.083 10.947 ( -1.127 -2.858 0.000) 3.072======================= Grid point 4 (5/126) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.429 ( -0.628 3.876 -0.000) 3.927 1.737 ( -7.810 -8.064 0.000) 11.226 1.864 ( 2.718 -1.830 0.000) 3.277 2.323 ( -0.989 -2.275 0.000) 2.481 2.554 ( 1.081 1.218 -0.000) 1.628 2.776 ( 2.344 0.893 0.000) 2.508 3.329 ( -4.211 0.420 -0.000) 4.232 3.749 ( 2.578 1.247 0.000) 2.864 4.945 ( 1.054 0.725 0.000) 1.280 6.835 ( 5.486 1.307 0.000) 5.640 6.944 ( -3.693 0.058 -0.000) 3.693 7.122 ( 2.271 4.538 -0.000) 5.075 7.668 ( -2.133 -3.818 0.000) 4.373 8.878 ( 0.901 -0.199 0.000) 0.923 9.344 ( -1.160 0.090 -0.000) 1.164 9.587 ( 1.128 1.103 0.000) 1.578 9.912 ( -1.235 -1.515 0.000) 1.955 10.206 ( -3.190 -2.121 -0.000) 3.831 10.546 ( 0.242 0.598 -0.000) 0.646 10.805 ( 0.275 0.113 0.000) 0.298 10.892 ( -0.137 -1.254 0.000) 1.262======================= Grid point 9 (6/126) =======================q-point: ( 0.21 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.902 ( -0.755 21.059 -4.367) 21.521 1.207 ( 2.641 17.153 15.553) 23.304 1.721 ( -1.408 23.647 17.771) 29.614 2.333 ( -0.752 -2.541 1.815) 3.211 2.510 ( 0.569 1.383 -1.240) 1.943 2.665 ( -0.362 4.722 0.718) 4.790 3.644 ( -0.609 -8.206 -1.218) 8.319 3.875 ( 0.842 0.406 -1.526) 1.790 4.720 ( 0.088 -1.946 -1.820) 2.666 6.451 ( -0.294 0.559 0.029) 0.632 7.050 ( -1.429 -6.392 0.562) 6.574 7.201 ( 3.963 -4.883 -1.968) 6.589 7.702 ( -2.678 0.069 2.083) 3.394 9.003 ( 0.303 -1.676 -0.022) 1.703 9.302 ( -0.784 -1.371 2.473) 2.935 9.567 ( 1.485 3.221 1.948) 4.046 10.248 ( 2.999 1.502 -0.557) 3.400 10.369 ( -2.267 1.639 -2.421) 3.700 10.508 ( 0.481 2.563 0.529) 2.661 10.690 ( -1.008 1.695 -4.828) 5.215 11.122 ( -0.660 -5.659 2.282) 6.137======================= Grid point 10 (7/126) =======================q-point: ( 0.21 -0.01 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.345 ( 6.535 11.934 -9.483) 16.584 1.537 ( -1.569 15.368 8.217) 17.498 2.065 ( 3.456 5.938 6.950) 9.773 2.295 ( -0.479 -1.316 -1.143) 1.807 2.600 ( -3.282 4.018 2.082) 5.590 2.746 ( 1.360 6.399 6.594) 9.289 3.493 ( 0.837 -5.121 -0.096) 5.190 3.830 ( -5.561 -0.041 -1.301) 5.711 4.720 ( 4.147 -2.506 -2.937) 5.666 6.488 ( 1.414 2.784 0.621) 3.184 6.936 ( 0.224 -2.701 0.174) 2.716 7.126 ( 1.360 -6.582 -1.557) 6.899 7.693 ( 0.235 0.554 0.061) 0.605 8.956 ( -1.431 -1.868 0.082) 2.355 9.305 ( 2.038 -0.199 1.673) 2.644 9.608 ( -2.559 2.752 0.705) 3.824 10.289 ( -4.577 0.800 1.098) 4.774 10.400 ( 2.145 2.633 -3.453) 4.843 10.523 ( -2.112 -0.091 0.093) 2.116 10.691 ( 1.183 -0.165 0.464) 1.281 10.998 ( -1.308 -4.269 -0.495) 4.492======================= Grid point 11 (8/126) =======================q-point: ( 0.21 -0.01 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.518 ( 1.552 -1.502 -1.243) 2.492 1.775 ( -0.599 10.608 0.092) 10.625 2.104 ( -5.212 -3.890 0.928) 6.569 2.313 ( -0.455 2.585 -2.541) 3.653 2.524 ( -0.762 1.475 1.852) 2.487 2.851 ( -4.693 4.146 5.450) 8.301 3.500 ( 3.025 -1.311 0.002) 3.297 3.692 ( -6.446 0.944 -0.534) 6.537 4.778 ( 6.225 -2.242 -1.731) 6.839 6.621 ( 4.202 3.769 1.439) 5.825 6.968 ( 2.858 1.967 -1.181) 3.665 7.028 ( 1.450 -5.122 -0.555) 5.352 7.696 ( -0.153 -1.029 -0.861) 1.351 8.887 ( -1.753 -1.070 0.203) 2.064 9.356 ( 2.182 0.398 2.068) 3.032 9.612 ( -2.485 3.637 -1.075) 4.534 10.136 ( -7.573 -2.706 1.800) 8.241 10.372 ( -4.328 -1.129 -2.530) 5.139 10.563 ( -0.560 4.138 -0.228) 4.182 10.721 ( 3.320 -1.440 1.193) 3.810 10.905 ( -0.739 -2.688 -0.521) 2.836======================= Grid point 12 (9/126) =======================q-point: ( 0.21 -0.01 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.485 ( 1.393 -2.654 1.300) 3.267 1.778 ( -7.201 -5.972 -0.244) 9.359 1.966 ( -3.268 9.282 -1.126) 9.904 2.324 ( -0.687 1.078 1.955) 2.337 2.643 ( 0.711 5.100 -0.184) 5.152 2.796 ( -4.483 1.622 1.864) 5.119 3.409 ( -4.435 -3.187 -1.388) 5.635 3.701 ( 1.095 2.001 -0.571) 2.352 4.858 ( 5.423 -2.500 -0.527) 5.994 6.764 ( 4.887 0.753 1.490) 5.164 6.936 ( 1.176 -4.917 -0.396) 5.071 7.116 ( 2.142 2.829 -1.235) 3.757 7.645 ( -1.811 -0.555 -0.821) 2.064 8.866 ( 0.197 0.598 -0.268) 0.684 9.378 ( -0.697 -0.116 3.055) 3.136 9.663 ( -1.210 3.841 -2.724) 4.862 9.962 ( -4.161 -0.148 2.169) 4.695 10.252 ( -4.857 -0.743 -0.887) 4.993 10.584 ( -1.906 1.197 -0.589) 2.327 10.769 ( 2.607 -0.584 0.150) 2.676 10.869 ( 0.280 -0.270 0.330) 0.510======================= Grid point 13 (10/126) =======================q-point: ( 0.21 -0.01 -0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( -1.020 -2.409 2.915) 3.916 1.777 ( 6.236 7.332 0.740) 9.653 2.051 ( -4.779 5.081 -1.995) 7.255 2.329 ( -1.743 1.883 -0.735) 2.670 2.701 ( -4.821 4.543 3.267) 7.386 2.763 ( -0.669 0.419 -3.699) 3.782 3.311 ( -0.251 -0.436 3.103) 3.143 3.733 ( -0.385 0.322 -1.481) 1.564 4.868 ( 2.640 -4.661 -0.850) 5.424 6.826 ( 2.574 -3.479 -0.870) 4.414 6.894 ( 2.950 -1.497 2.532) 4.166 7.051 ( -5.533 -5.362 -0.945) 7.763 7.687 ( 1.977 3.866 -1.559) 4.614 8.892 ( -0.204 1.173 -1.058) 1.593 9.336 ( -0.480 -1.830 3.202) 3.719 9.677 ( -3.472 2.595 -1.841) 4.709 9.976 ( -0.809 4.103 2.241) 4.745 10.215 ( 0.378 3.047 -0.741) 3.158 10.570 ( -1.266 0.949 -0.257) 1.603 10.779 ( 0.855 -1.693 0.257) 1.914 10.897 ( 1.060 1.221 -0.592) 1.722======================= Grid point 14 (11/126) =======================q-point: ( 0.21 -0.01 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.396 ( -2.177 1.086 3.599) 4.345 1.886 ( -10.362 -4.316 -6.240) 12.843 2.141 ( 6.922 7.670 1.183) 10.400 2.308 ( -1.611 -0.586 -0.509) 1.788 2.679 ( -7.761 5.809 2.468) 10.004 2.757 ( -1.155 0.372 0.736) 1.419 3.371 ( 4.296 0.928 3.440) 5.581 3.730 ( -1.402 2.560 0.132) 2.922 4.794 ( 1.503 -5.920 -2.370) 6.551 6.739 ( -7.466 -4.219 0.409) 8.586 6.835 ( 2.103 -3.344 -1.102) 4.102 6.966 ( 5.177 -1.540 1.823) 5.701 7.784 ( 1.114 1.218 -2.232) 2.776 8.904 ( -0.447 1.452 -1.033) 1.837 9.314 ( 2.035 -2.129 3.299) 4.422 9.631 ( -5.265 2.232 -0.892) 5.787 10.077 ( 0.881 5.513 1.912) 5.901 10.333 ( 2.118 3.671 -0.956) 4.344 10.577 ( -1.495 2.440 0.268) 2.874 10.743 ( 0.641 -3.130 -0.420) 3.222 10.954 ( 2.034 1.348 -1.148) 2.697======================= Grid point 15 (12/126) =======================q-point: ( 0.21 -0.01 -0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( -9.413 -0.432 0.782) 9.455 1.478 ( -17.663 -3.540 -1.446) 18.072 2.159 ( -5.742 -5.085 4.850) 9.075 2.344 ( 0.098 -0.057 2.890) 2.892 2.565 ( -8.493 1.718 3.711) 9.426 2.736 ( -2.546 0.762 2.334) 3.537 3.492 ( 6.833 0.096 -0.576) 6.858 3.805 ( -0.359 5.610 0.435) 5.638 4.723 ( 2.065 -4.230 -3.369) 5.788 6.524 ( -4.540 -2.718 0.116) 5.293 6.913 ( 5.945 1.293 -0.310) 6.092 7.050 ( 5.167 -0.106 0.766) 5.225 7.773 ( -0.717 -2.092 -1.353) 2.592 8.948 ( 1.454 1.555 -0.628) 2.219 9.311 ( 1.712 -2.259 3.048) 4.162 9.585 ( -4.254 3.032 0.558) 5.254 10.190 ( -0.474 4.630 -0.110) 4.655 10.403 ( 0.930 0.074 -0.353) 0.997 10.573 ( -3.942 1.386 1.041) 4.306 10.707 ( 1.594 -1.902 -2.784) 3.730 11.030 ( 3.527 0.590 -0.388) 3.597======================= Grid point 17 (13/126) =======================q-point: ( 0.21 -0.01 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( -12.635 14.503 4.083) 19.664 0.830 ( -11.459 9.383 16.899) 22.471 1.511 ( -20.752 20.395 22.153) 36.570 2.405 ( 2.845 -1.172 -1.470) 3.410 2.475 ( -0.806 -0.188 0.969) 1.274 2.593 ( -2.830 2.969 -0.221) 4.108 3.767 ( 4.585 -2.975 -2.775) 6.129 3.828 ( 0.953 -2.673 -0.555) 2.891 4.763 ( 0.724 -0.857 -0.919) 1.450 6.450 ( 0.084 0.060 -0.045) 0.113 7.139 ( 6.278 -2.144 -0.122) 6.635 7.225 ( -2.050 -4.533 -1.518) 5.202 7.737 ( 2.680 0.049 3.208) 4.181 9.019 ( 0.993 -1.268 0.231) 1.627 9.369 ( 1.960 1.229 2.346) 3.294 9.468 ( -2.178 -1.928 3.658) 4.674 10.218 ( -1.333 -0.688 -0.293) 1.529 10.346 ( -2.027 3.850 -3.302) 5.462 10.495 ( -0.812 -0.149 -0.575) 1.006 10.642 ( -2.691 3.954 -6.409) 7.997 11.199 ( 5.095 -4.549 3.990) 7.910======================= Grid point 18 (14/126) =======================q-point: ( 0.42 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.324 ( -0.406 3.556 -3.204) 4.804 1.937 ( 3.721 8.510 6.861) 11.548 2.207 ( -4.056 -1.544 -0.987) 4.451 2.356 ( 0.311 2.239 2.728) 3.543 2.702 ( -2.521 -1.521 -1.131) 3.154 2.991 ( 2.756 6.649 4.921) 8.719 3.422 ( 0.467 -0.601 1.844) 1.995 3.824 ( -0.381 -1.236 -2.967) 3.237 4.540 ( 0.033 -2.315 -2.689) 3.549 6.593 ( -1.328 5.414 1.092) 5.681 6.822 ( 2.072 -5.243 -1.011) 5.727 6.956 ( -0.051 -3.166 -0.100) 3.168 7.729 ( -0.977 0.328 -0.285) 1.070 8.936 ( 0.189 -0.719 -0.189) 0.767 9.325 ( -0.067 -0.134 1.585) 1.592 9.672 ( 0.082 0.954 0.139) 0.967 10.296 ( 1.910 1.000 -1.218) 2.477 10.423 ( 0.797 1.421 0.628) 1.746 10.549 ( -2.791 -0.868 -1.073) 3.114 10.715 ( 1.171 1.377 1.660) 2.454 10.916 ( -0.969 -3.041 -1.618) 3.578======================= Grid point 19 (15/126) =======================q-point: (-0.58 -0.02 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( 2.588 -2.037 -3.031) 4.476 1.924 ( -6.193 -3.067 -4.332) 8.156 2.195 ( -0.929 -0.711 4.846) 4.985 2.370 ( -1.879 1.351 -2.019) 3.071 2.657 ( -0.904 2.950 3.416) 4.603 3.037 ( -3.885 0.718 -4.434) 5.939 3.439 ( 0.265 -0.731 0.856) 1.156 3.779 ( -1.853 0.457 -0.336) 1.938 4.564 ( 6.126 -1.942 0.980) 6.501 6.646 ( 2.304 -2.611 0.149) 3.485 6.809 ( 1.363 1.308 -1.007) 2.141 6.990 ( 2.551 3.619 -0.475) 4.453 7.714 ( -0.979 -0.032 0.948) 1.363 8.916 ( -1.856 0.522 -0.284) 1.949 9.366 ( 2.791 1.258 0.948) 3.205 9.666 ( -2.530 1.209 -2.528) 3.775 10.236 ( -4.432 -3.563 0.385) 5.700 10.389 ( -2.916 0.238 -1.268) 3.189 10.582 ( 3.091 -0.150 1.508) 3.442 10.716 ( -1.650 -0.243 -1.322) 2.128 10.892 ( 0.248 1.491 1.908) 2.434======================= Grid point 20 (16/126) =======================q-point: (-0.58 -0.02 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 2.869 -3.460 -3.254) 5.549 1.703 ( -3.574 -6.286 -6.607) 9.795 2.118 ( -2.128 1.227 -0.110) 2.459 2.410 ( 0.085 2.593 0.802) 2.715 2.683 ( -1.173 -1.105 -2.774) 3.208 2.966 ( -4.370 2.369 -4.623) 6.789 3.414 ( -0.895 0.444 3.814) 3.942 3.766 ( -1.727 1.112 -0.375) 2.087 4.659 ( 6.947 -3.273 2.771) 8.164 6.616 ( 4.588 -6.107 -0.947) 7.697 6.876 ( -0.580 3.247 0.570) 3.347 7.126 ( 1.300 3.406 -1.239) 3.850 7.688 ( -1.360 0.171 1.517) 2.045 8.901 ( -1.698 2.040 -0.288) 2.670 9.443 ( 0.651 0.321 1.410) 1.586 9.638 ( -1.362 1.274 -5.904) 6.192 10.109 ( -3.075 1.303 1.898) 3.841 10.325 ( -3.468 -0.656 0.669) 3.592 10.583 ( 0.467 -2.018 -0.346) 2.100 10.703 ( 1.702 -0.852 -0.929) 2.118 10.937 ( -1.786 3.284 2.368) 4.425======================= Grid point 21 (17/126) =======================q-point: (-0.58 -0.02 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( 3.379 -2.880 -3.531) 5.673 1.741 ( 8.641 5.401 -3.832) 10.887 2.113 ( -2.927 1.112 -2.104) 3.772 2.438 ( -2.377 1.937 -2.248) 3.802 2.621 ( 1.758 -2.448 -4.939) 5.786 2.967 ( -3.614 5.204 -0.539) 6.359 3.436 ( -0.138 2.005 5.207) 5.582 3.744 ( -1.403 0.296 -0.869) 1.677 4.672 ( 3.582 -6.212 2.217) 7.506 6.602 ( 5.289 -4.879 -1.756) 7.407 6.901 ( -1.277 1.195 1.825) 2.528 7.099 ( -5.378 -2.075 0.115) 5.766 7.696 ( 0.491 1.563 -0.461) 1.702 8.926 ( -1.236 2.644 -0.589) 2.978 9.371 ( -2.356 -2.699 0.875) 3.688 9.689 ( 0.145 2.777 -4.889) 5.624 10.167 ( -0.520 5.261 3.826) 6.526 10.264 ( -0.554 1.285 0.277) 1.427 10.564 ( 1.059 -1.226 -1.123) 1.971 10.729 ( 1.950 -0.773 -0.259) 2.113 10.932 ( -3.151 1.411 1.109) 3.626======================= Grid point 22 (18/126) =======================q-point: (-0.58 -0.02 0.47)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( 2.135 -2.315 -3.287) 4.553 1.996 ( -4.321 4.108 -2.534) 6.478 2.120 ( 7.463 2.797 2.373) 8.315 2.401 ( -3.399 0.327 -1.678) 3.805 2.668 ( 2.879 0.733 -2.536) 3.906 3.010 ( -3.528 5.294 0.442) 6.378 3.442 ( -1.500 -0.116 3.065) 3.414 3.763 ( 1.654 1.725 -0.622) 2.470 4.579 ( 1.260 -6.319 0.098) 6.445 6.640 ( 5.283 -2.217 -2.429) 6.223 6.839 ( -5.804 -2.560 1.812) 6.597 6.943 ( -1.987 -0.654 1.486) 2.566 7.735 ( 0.725 0.283 -1.602) 1.781 8.934 ( -1.585 1.217 -0.862) 2.176 9.319 ( 0.706 -0.908 2.326) 2.594 9.700 ( -2.550 1.157 -3.328) 4.350 10.241 ( 0.695 3.145 3.458) 4.725 10.364 ( 0.750 4.874 -0.785) 4.994 10.569 ( 2.394 -2.186 -0.650) 3.306 10.731 ( -1.450 0.413 0.275) 1.533 10.900 ( -0.134 -0.438 -0.495) 0.674======================= Grid point 24 (19/126) =======================q-point: ( 0.42 -0.02 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.229 ( -9.430 4.960 -0.868) 10.690 1.726 ( -12.541 -4.633 9.506) 16.404 2.147 ( -1.426 -1.139 0.600) 1.921 2.304 ( -0.181 0.471 3.813) 3.846 2.632 ( -1.078 -3.948 0.426) 4.115 2.907 ( -6.457 3.207 8.582) 11.208 3.489 ( 3.366 1.218 -0.326) 3.594 3.792 ( 0.861 -3.814 -2.386) 4.581 4.641 ( 1.469 4.201 -4.764) 6.519 6.505 ( -3.637 1.788 1.091) 4.197 6.939 ( 3.563 -0.318 0.056) 3.577 7.085 ( 6.205 1.717 -2.313) 6.841 7.701 ( -0.164 -0.602 0.785) 1.003 8.960 ( 2.024 -1.290 0.389) 2.432 9.330 ( 0.192 1.330 0.573) 1.461 9.649 ( -0.578 -1.952 3.647) 4.177 10.295 ( -0.746 0.631 -2.571) 2.750 10.333 ( -2.279 -4.404 -1.096) 5.079 10.524 ( -1.199 0.478 -0.036) 1.291 10.704 ( -1.771 0.698 0.904) 2.108 10.981 ( 5.268 -1.256 -1.206) 5.548======================= Grid point 25 (20/126) =======================q-point: ( 0.42 -0.02 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( -8.130 9.250 0.270) 12.318 1.432 ( -7.419 3.568 10.399) 13.263 2.128 ( 0.252 0.481 0.303) 0.622 2.393 ( 2.577 3.233 5.034) 6.514 2.542 ( -1.761 -0.113 1.506) 2.320 2.861 ( -4.549 2.750 8.477) 10.006 3.546 ( 2.274 -2.819 -3.928) 5.344 3.752 ( 2.265 -1.897 1.859) 3.491 4.704 ( -2.178 1.865 -5.817) 6.485 6.500 ( -2.692 3.484 0.374) 4.418 6.966 ( 2.982 -3.769 -0.375) 4.820 7.158 ( 0.703 -2.122 0.271) 2.252 7.720 ( 1.343 0.704 -1.487) 2.124 8.951 ( 1.539 -2.688 -0.118) 3.100 9.411 ( 2.025 2.648 1.518) 3.663 9.558 ( -1.881 -2.366 5.195) 6.011 10.192 ( -0.402 -4.427 0.104) 4.447 10.345 ( 1.527 1.909 -3.702) 4.436 10.524 ( -0.200 1.526 1.300) 2.015 10.681 ( -2.768 1.767 -1.294) 3.530 11.043 ( 4.432 -3.287 -1.033) 5.614======================= Grid point 26 (21/126) =======================q-point: ( 0.42 -0.02 -0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -5.423 9.539 -1.958) 11.146 1.624 ( 6.196 10.251 10.596) 15.992 2.190 ( 0.775 4.423 -0.922) 4.584 2.390 ( -1.313 -2.439 1.039) 2.958 2.670 ( 3.175 6.960 4.463) 8.857 2.828 ( -2.597 2.575 7.980) 8.778 3.477 ( 0.046 -4.523 -0.985) 4.630 3.804 ( 2.992 0.148 -0.721) 3.081 4.634 ( -4.148 -1.426 -5.337) 6.908 6.529 ( -2.668 4.836 0.459) 5.543 6.906 ( 1.543 -6.054 -0.304) 6.255 7.068 ( -1.336 -4.938 0.935) 5.201 7.740 ( -0.454 0.272 -1.782) 1.859 8.938 ( 1.802 -1.803 -0.192) 2.556 9.375 ( -2.946 -1.460 2.733) 4.276 9.612 ( 3.237 1.827 2.489) 4.473 10.187 ( 3.383 1.136 -0.276) 3.579 10.391 ( 0.867 0.223 -0.917) 1.281 10.584 ( -0.420 3.219 -0.825) 3.350 10.667 ( -0.469 0.622 -0.111) 0.787 11.010 ( 0.653 -4.765 -1.770) 5.124======================= Grid point 27 (22/126) =======================q-point: (-0.37 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( 0.565 -9.975 -0.624) 10.011 1.745 ( -3.664 -10.103 -11.120) 15.465 2.171 ( 1.713 -5.041 -1.955) 5.672 2.340 ( 3.217 0.452 -0.879) 3.365 2.700 ( 1.782 -2.919 -1.177) 3.617 2.819 ( -3.546 -9.184 -10.153) 14.142 3.478 ( -0.092 5.061 0.280) 5.070 3.836 ( 0.208 -0.001 3.374) 3.380 4.591 ( -0.281 2.545 5.105) 5.711 6.495 ( 0.646 -3.711 -0.691) 3.830 6.935 ( -0.904 5.983 -0.221) 6.055 7.058 ( -0.544 5.933 1.220) 6.081 7.721 ( 1.225 -0.273 -0.099) 1.259 8.966 ( -0.671 1.995 -0.275) 2.123 9.329 ( 1.264 0.491 -1.495) 2.019 9.660 ( -1.088 -0.574 -3.101) 3.336 10.254 ( -2.967 -2.448 2.265) 4.463 10.390 ( 0.985 -2.005 -0.393) 2.268 10.542 ( 2.369 -1.703 2.131) 3.613 10.687 ( -1.254 -1.639 -1.131) 2.353 11.005 ( 0.935 5.692 1.517) 5.965======================= Grid point 28 (23/126) =======================q-point: (-0.37 -0.03 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( 5.924 -7.739 -8.292) 12.796 1.402 ( -4.818 -11.895 -14.241) 19.171 2.093 ( 4.293 -6.538 -3.593) 8.607 2.411 ( 1.288 -0.399 -2.562) 2.895 2.525 ( -0.935 -4.827 -5.803) 7.606 2.749 ( 5.456 -5.689 -5.589) 9.663 3.593 ( -1.809 6.266 3.316) 7.317 3.796 ( -2.101 -0.387 1.119) 2.411 4.659 ( 1.937 1.034 6.552) 6.910 6.462 ( 1.172 -1.912 0.224) 2.254 7.033 ( -3.120 6.167 0.483) 6.928 7.154 ( 0.483 3.429 -0.692) 3.532 7.739 ( -0.319 0.374 1.087) 1.194 8.984 ( -1.628 2.470 -0.238) 2.968 9.407 ( 2.529 1.821 -2.825) 4.206 9.572 ( -3.389 -1.905 -4.991) 6.326 10.192 ( -0.476 1.414 0.364) 1.535 10.355 ( 0.659 -3.505 3.157) 4.763 10.519 ( 0.535 -2.742 0.359) 2.817 10.636 ( 1.146 -2.386 1.110) 2.870 11.117 ( -2.540 5.635 0.886) 6.244======================= Grid point 29 (24/126) =======================q-point: (-0.37 -0.03 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( 7.242 -5.614 -9.127) 12.933 1.444 ( 14.817 4.661 -13.508) 20.585 2.076 ( 5.876 -5.052 -5.917) 9.750 2.338 ( -2.811 -0.718 -1.713) 3.369 2.576 ( 4.038 2.139 -1.733) 4.887 2.754 ( 7.886 -6.714 -8.599) 13.461 3.588 ( -5.905 1.492 2.900) 6.746 3.802 ( 0.009 2.392 1.966) 3.096 4.663 ( -0.775 -1.918 6.368) 6.696 6.456 ( 1.373 -1.071 0.073) 1.743 7.031 ( -5.301 2.527 -0.474) 5.891 7.181 ( -2.945 0.062 1.909) 3.510 7.713 ( -1.614 0.277 -0.607) 1.746 8.998 ( -1.743 1.677 -0.511) 2.472 9.359 ( -2.766 -1.809 -2.038) 3.883 9.618 ( 2.519 2.790 -5.062) 6.305 10.268 ( 2.536 -0.513 0.902) 2.740 10.297 ( 0.730 0.600 2.769) 2.925 10.495 ( 1.639 -1.193 1.398) 2.463 10.653 ( 3.193 -0.943 0.077) 3.330 11.104 ( -6.482 2.549 0.607) 6.992======================= Grid point 31 (25/126) =======================q-point: (-0.37 -0.03 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( 2.444 3.867 2.995) 5.467 1.830 ( 10.026 -5.065 -4.411) 12.068 2.273 ( -1.271 -0.846 2.143) 2.631 2.318 ( -0.087 -1.617 -2.944) 3.360 2.719 ( -1.530 -0.521 2.803) 3.236 2.913 ( 5.655 -4.434 -7.098) 10.100 3.426 ( -0.548 0.498 -1.830) 1.974 3.795 ( -1.151 -2.791 1.145) 3.229 4.605 ( -1.354 5.837 3.077) 6.736 6.647 ( 5.867 3.875 -0.035) 7.032 6.799 ( -4.041 -0.068 0.034) 4.042 6.972 ( -3.946 1.436 -1.260) 4.384 7.743 ( -0.094 0.252 1.900) 1.919 8.918 ( -0.128 -1.501 0.529) 1.597 9.344 ( -1.541 1.772 -2.881) 3.717 9.650 ( 2.195 -1.848 0.709) 2.955 10.225 ( 2.046 -4.773 -1.213) 5.333 10.380 ( -0.893 -2.788 0.290) 2.942 10.612 ( -1.137 1.373 1.500) 2.330 10.687 ( 2.138 -0.127 -1.470) 2.598 10.932 ( -2.856 0.342 2.024) 3.517======================= Grid point 32 (26/126) =======================q-point: ( 0.63 -0.03 -0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.428 ( -3.040 3.634 -1.311) 4.916 1.909 ( -3.677 -4.992 4.442) 7.627 2.043 ( 0.405 -3.399 -1.057) 3.583 2.364 ( 4.508 -3.348 2.230) 6.042 2.667 ( -2.458 0.643 4.584) 5.241 2.888 ( 3.802 -6.115 -3.329) 7.933 3.425 ( 0.715 -1.754 -4.615) 4.988 3.728 ( 0.178 -1.761 1.654) 2.423 4.725 ( -1.698 7.393 0.329) 7.592 6.708 ( -4.678 4.366 2.375) 6.825 6.897 ( 0.769 2.857 -1.954) 3.546 6.975 ( 4.809 2.462 -1.644) 5.647 7.713 ( -1.061 -1.969 1.833) 2.892 8.901 ( 1.195 -1.710 0.808) 2.237 9.353 ( -0.656 2.218 -2.597) 3.478 9.666 ( 2.263 -1.916 3.399) 4.510 10.148 ( 1.465 -6.085 -3.640) 7.240 10.274 ( -1.419 -3.793 0.558) 4.088 10.581 ( -0.690 -0.768 0.714) 1.255 10.747 ( 0.253 1.819 -0.254) 1.854 10.900 ( -0.108 -0.467 0.726) 0.870======================= Grid point 33 (27/126) =======================q-point: ( 0.63 -0.03 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( -4.939 5.030 -2.084) 7.351 1.692 ( -2.339 0.924 1.981) 3.201 2.068 ( 2.984 -4.018 2.489) 5.590 2.379 ( 3.321 -3.156 1.162) 4.726 2.670 ( -0.053 1.277 4.685) 4.856 2.862 ( 5.055 -4.311 -0.227) 6.647 3.399 ( 0.838 -1.233 -4.459) 4.702 3.724 ( 2.121 -1.766 1.858) 3.327 4.784 ( -5.070 4.640 -1.003) 6.945 6.719 ( -5.232 6.181 1.166) 8.182 6.885 ( -1.566 -0.319 -1.340) 2.086 7.120 ( 2.172 -0.309 1.067) 2.439 7.662 ( 0.973 -1.582 -0.680) 1.978 8.880 ( 0.426 -1.682 0.289) 1.759 9.420 ( 2.000 1.786 -1.615) 3.130 9.639 ( -0.622 -2.020 4.399) 4.880 10.056 ( 2.178 -4.645 -1.996) 5.505 10.249 ( 3.453 -0.785 -0.861) 3.644 10.574 ( 0.812 0.004 1.528) 1.731 10.752 ( -2.451 1.319 -0.347) 2.804 10.901 ( 1.526 -1.466 -1.091) 2.381======================= Grid point 34 (28/126) =======================q-point: ( 0.63 -0.03 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.440 ( -4.448 4.038 -0.499) 6.028 1.822 ( 3.458 4.235 4.352) 6.988 2.094 ( 7.791 -0.911 -2.523) 8.240 2.349 ( 0.730 -3.273 1.165) 3.550 2.647 ( 0.102 -3.683 -2.606) 4.513 2.932 ( 6.020 -0.912 3.033) 6.803 3.435 ( 0.899 2.353 -0.089) 2.521 3.729 ( 2.724 -2.226 -0.194) 3.523 4.714 ( -7.774 2.069 -0.419) 8.055 6.710 ( -3.986 0.852 -1.737) 4.430 6.855 ( -3.029 3.023 2.105) 4.769 7.043 ( -2.489 -4.305 1.334) 5.148 7.688 ( 1.763 0.068 -1.352) 2.223 8.878 ( 1.531 -0.149 -0.061) 1.539 9.420 ( -2.036 -1.789 -0.940) 2.869 9.617 ( 1.766 -0.635 2.519) 3.141 10.122 ( 6.277 2.116 -1.392) 6.768 10.321 ( 3.966 -0.768 1.355) 4.261 10.601 ( 1.323 -0.582 0.910) 1.708 10.721 ( -2.408 1.071 -0.549) 2.692 10.891 ( 0.381 -1.104 -1.583) 1.967======================= Grid point 35 (29/126) =======================q-point: (-0.37 -0.03 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -4.037 -3.222 3.041) 5.994 1.918 ( 4.858 -5.075 -5.382) 8.850 2.164 ( 1.239 -1.847 1.343) 2.598 2.340 ( 1.473 -2.111 -3.077) 4.012 2.629 ( 3.836 0.382 -1.576) 4.164 3.000 ( 2.050 -2.955 -2.234) 4.233 3.454 ( -2.429 0.735 -1.331) 2.866 3.777 ( 3.886 0.404 2.177) 4.473 4.605 ( -5.766 2.016 2.278) 6.519 6.596 ( -1.680 -4.923 -1.932) 5.549 6.875 ( -3.047 4.107 1.716) 5.394 6.971 ( -1.435 3.023 1.302) 3.591 7.709 ( 0.928 -0.452 -0.804) 1.308 8.924 ( 1.328 1.274 -0.148) 1.846 9.342 ( -1.651 -1.102 -0.412) 2.027 9.653 ( 1.820 -0.146 -0.943) 2.054 10.292 ( 2.928 1.478 0.522) 3.321 10.372 ( 4.291 -1.372 2.519) 5.161 10.554 ( -1.859 -1.975 -0.879) 2.851 10.721 ( 0.029 0.005 -1.275) 1.275 10.903 ( 0.350 2.365 0.711) 2.494======================= Grid point 36 (30/126) =======================q-point: (-0.16 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.529 ( 0.372 -11.604 -13.699) 17.957 0.840 ( 0.623 -18.780 -20.543) 27.840 1.184 ( -1.025 -27.838 -26.759) 38.627 2.406 ( 0.884 3.896 -0.357) 4.011 2.495 ( -0.717 -0.855 2.185) 2.454 2.557 ( 0.192 -5.614 0.458) 5.636 3.791 ( 0.335 5.600 1.947) 5.938 3.863 ( -0.354 -0.816 2.448) 2.605 4.778 ( -0.063 4.880 -0.130) 4.882 6.451 ( 0.035 0.361 0.050) 0.366 7.169 ( 1.906 4.765 -0.347) 5.144 7.252 ( -2.899 -0.435 3.272) 4.393 7.760 ( 1.131 7.343 -5.798) 9.424 9.031 ( -0.101 1.131 -0.447) 1.220 9.353 ( 0.972 4.186 -4.072) 5.920 9.500 ( -1.439 -3.118 -2.906) 4.499 10.199 ( -0.610 -6.839 5.177) 8.600 10.315 ( 0.519 -1.320 0.889) 1.674 10.483 ( -0.261 -0.112 0.257) 0.383 10.602 ( 0.493 -7.081 6.461) 9.598 11.260 ( 0.203 8.215 -4.192) 9.225======================= Grid point 38 (31/126) =======================q-point: (-0.16 -0.04 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.041 ( 17.626 10.164 4.445) 20.827 1.122 ( 16.831 0.582 -10.434) 19.812 1.910 ( 18.187 12.283 -14.134) 26.104 2.349 ( -2.520 0.146 -1.487) 2.930 2.497 ( 1.214 -0.318 0.741) 1.457 2.667 ( 4.018 0.034 -3.068) 5.056 3.647 ( -7.835 -0.538 2.046) 8.115 3.802 ( -0.280 -5.452 -0.409) 5.475 4.750 ( -0.727 2.551 2.734) 3.809 6.464 ( 1.566 1.004 -0.000) 1.860 7.044 ( -6.598 -3.297 0.535) 7.396 7.141 ( -3.837 -0.013 -0.641) 3.890 7.754 ( 1.129 1.424 0.336) 1.848 8.985 ( -1.975 -1.342 0.208) 2.397 9.349 ( -2.116 3.413 -2.527) 4.745 9.501 ( 3.891 -4.009 -2.310) 6.046 10.194 ( -0.949 -1.629 -0.047) 1.886 10.412 ( 1.140 1.255 2.338) 2.888 10.502 ( 2.174 -0.390 -1.533) 2.689 10.707 ( 1.753 0.813 5.193) 5.540 11.108 ( -4.206 -2.048 -1.735) 4.990======================= Grid point 39 (32/126) =======================q-point: (-0.16 -0.04 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 5.544 1.762 -6.512) 8.732 1.643 ( 13.646 9.232 9.034) 18.790 2.184 ( 1.315 -2.823 3.454) 4.651 2.336 ( -1.271 -0.615 -2.533) 2.900 2.538 ( 4.568 -1.579 -3.606) 6.031 2.727 ( 1.844 0.360 -6.544) 6.808 3.489 ( -6.931 -0.105 -0.519) 6.952 3.695 ( 1.611 -4.523 -1.459) 5.018 4.811 ( -0.140 3.927 3.096) 5.003 6.590 ( 6.337 3.732 -0.335) 7.362 6.898 ( -3.605 0.264 0.505) 3.650 7.068 ( -4.696 1.120 -1.189) 4.972 7.788 ( 0.766 -0.732 2.418) 2.640 8.914 ( -1.384 -1.686 0.492) 2.236 9.366 ( -2.850 2.730 -2.786) 4.831 9.524 ( 5.154 -2.449 -0.929) 5.782 10.113 ( -2.747 -3.150 -0.665) 4.232 10.379 ( -2.396 -2.198 0.936) 3.383 10.533 ( 2.680 -1.835 -0.864) 3.361 10.752 ( 0.168 2.117 1.919) 2.862 10.998 ( -2.342 -2.477 0.531) 3.450======================= Grid point 40 (33/126) =======================q-point: (-0.16 -0.04 0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.415 ( 0.779 3.229 -5.646) 6.550 1.894 ( 0.685 -4.876 2.297) 5.433 1.976 ( -2.333 -7.294 -0.808) 7.700 2.309 ( -0.081 -0.000 4.159) 4.160 2.592 ( 5.477 -2.255 -3.059) 6.667 2.753 ( 0.582 -0.220 -0.098) 0.630 3.355 ( -4.643 -0.465 -3.199) 5.657 3.705 ( 2.392 -0.195 1.542) 2.852 4.893 ( 0.063 3.692 1.249) 3.898 6.807 ( 5.399 2.727 -0.930) 6.119 6.920 ( 0.092 3.672 0.269) 3.683 7.014 ( -2.874 3.794 -0.606) 4.798 7.730 ( -1.872 -3.973 2.406) 5.008 8.882 ( 0.530 -0.712 0.730) 1.149 9.355 ( -1.992 1.672 -3.021) 3.986 9.594 ( 4.448 -1.181 0.117) 4.604 9.980 ( -1.692 -4.066 -1.415) 4.626 10.255 ( -3.093 -3.726 1.088) 4.964 10.545 ( 1.229 -0.642 -0.227) 1.405 10.790 ( -0.247 1.557 0.110) 1.581 10.918 ( -1.014 -1.961 0.918) 2.391======================= Grid point 41 (34/126) =======================q-point: (-0.16 -0.04 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.513 ( -0.568 4.124 -6.210) 7.476 1.679 ( 1.140 -1.546 -1.329) 2.335 1.913 ( 2.169 -6.701 0.679) 7.076 2.302 ( 1.105 -0.757 0.682) 1.504 2.635 ( 1.125 -2.445 -4.129) 4.929 2.750 ( 0.843 -0.539 3.647) 3.782 3.335 ( 1.915 1.379 -1.446) 2.768 3.723 ( -0.460 -0.649 3.489) 3.578 4.933 ( -2.034 1.762 0.280) 2.706 6.865 ( -4.711 0.312 -1.225) 4.877 6.931 ( 1.753 1.981 -1.092) 2.862 7.136 ( 0.292 2.052 1.564) 2.597 7.621 ( 0.122 -1.680 1.658) 2.363 8.877 ( -0.464 -0.387 0.525) 0.800 9.365 ( 0.088 1.012 -3.159) 3.318 9.627 ( 2.280 -2.272 0.538) 3.264 9.917 ( 0.728 -1.531 -0.866) 1.904 10.178 ( 1.793 -0.541 0.828) 2.048 10.556 ( 0.862 -0.498 0.184) 1.012 10.802 ( -0.799 0.625 -0.205) 1.035 10.879 ( -0.538 -0.362 0.351) 0.737======================= Grid point 43 (35/126) =======================q-point: (-0.16 -0.04 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( 1.011 -1.528 -4.464) 4.825 1.797 ( -2.490 -4.378 1.772) 5.340 1.939 ( 9.754 8.201 -0.136) 12.744 2.316 ( -0.233 0.043 1.363) 1.383 2.545 ( -1.705 -4.089 -0.341) 4.443 2.770 ( 2.495 -1.048 -3.545) 4.460 3.460 ( 6.163 1.780 0.087) 6.415 3.659 ( -2.624 -1.823 0.895) 3.318 4.885 ( -4.142 0.299 0.990) 4.270 6.729 ( -6.173 -2.514 -1.609) 6.857 6.994 ( 0.570 -1.282 0.442) 1.471 7.063 ( -2.286 -0.136 0.642) 2.379 7.683 ( 1.358 2.955 1.801) 3.718 8.866 ( 0.163 0.555 -0.143) 0.596 9.382 ( -0.217 0.430 -2.070) 2.125 9.583 ( 0.249 -3.906 0.025) 3.914 9.994 ( 5.899 2.596 -1.291) 6.573 10.278 ( 4.767 1.868 1.535) 5.345 10.548 ( 0.490 -2.040 0.007) 2.098 10.782 ( -2.280 0.607 -0.241) 2.372 10.891 ( 0.505 1.825 0.439) 1.943======================= Grid point 44 (36/126) =======================q-point: (-0.16 -0.04 -0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 0.464 -10.812 -3.164) 11.275 1.580 ( -8.109 -8.794 5.431) 13.137 2.128 ( -1.530 -1.016 -0.351) 1.870 2.298 ( -0.634 1.819 2.702) 3.319 2.525 ( 3.055 0.117 -2.427) 3.903 2.759 ( 0.311 -4.670 -9.538) 10.625 3.531 ( -2.580 2.505 -0.332) 3.611 3.686 ( 7.646 0.346 -0.260) 7.658 4.808 ( -3.967 0.544 2.806) 4.890 6.547 ( -4.482 -3.281 -0.880) 5.624 6.939 ( 0.030 -0.092 0.344) 0.357 7.124 ( 1.398 3.391 0.429) 3.693 7.721 ( -1.984 1.513 1.494) 2.908 8.917 ( 2.079 1.778 -0.266) 2.748 9.360 ( -3.100 0.910 -1.007) 3.384 9.540 ( 3.398 -3.623 -1.628) 5.227 10.175 ( 6.323 1.066 -1.183) 6.520 10.394 ( 2.530 0.943 3.394) 4.337 10.500 ( -0.156 -1.664 -1.492) 2.240 10.738 ( -2.857 0.101 0.418) 2.890 10.970 ( 1.503 3.711 0.522) 4.037======================= Grid point 45 (37/126) =======================q-point: (-0.16 -0.04 -0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -11.077 -18.258 7.023) 22.480 1.183 ( 0.392 -19.237 -10.728) 22.029 1.874 ( -11.736 -14.186 -14.429) 23.392 2.337 ( -0.812 2.944 0.085) 3.055 2.508 ( 0.546 -2.932 -2.553) 3.926 2.661 ( -0.312 -3.524 -2.111) 4.120 3.628 ( 0.829 7.721 1.108) 7.844 3.828 ( 5.052 -0.210 0.742) 5.111 4.752 ( -2.495 0.765 2.623) 3.700 6.455 ( -0.841 -0.737 -0.146) 1.128 7.018 ( 1.821 5.313 -0.647) 5.653 7.224 ( 1.979 2.620 2.058) 3.875 7.694 ( -2.107 1.056 -1.143) 2.620 8.992 ( 1.361 1.652 -0.187) 2.149 9.322 ( -2.606 1.675 -1.519) 3.450 9.543 ( 3.447 -3.793 -2.410) 5.663 10.252 ( 2.712 -2.179 -1.183) 3.674 10.372 ( -2.454 -0.660 3.277) 4.147 10.514 ( 0.676 -0.957 0.539) 1.290 10.683 ( -1.126 -1.126 2.933) 3.337 11.093 ( 1.981 5.070 -1.657) 5.689======================= Grid point 46 (38/126) =======================q-point: ( 0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.507 ( 1.048 25.882 -0.000) 25.904 0.554 ( 5.085 25.566 -0.000) 26.067 0.781 ( -2.980 37.325 -0.000) 37.443 2.402 ( -1.856 -4.263 0.000) 4.649 2.526 ( 1.683 1.213 0.000) 2.074 2.579 ( -0.469 2.753 -0.000) 2.793 3.808 ( -0.250 -6.045 0.000) 6.050 3.892 ( 0.208 -0.240 0.000) 0.317 4.720 ( 0.142 1.019 -0.000) 1.029 6.451 ( -0.042 -0.343 0.000) 0.346 7.164 ( -2.789 -5.064 0.000) 5.781 7.332 ( 6.717 -4.194 0.000) 7.918 7.611 ( -4.155 3.222 -0.000) 5.258 9.029 ( 0.032 -0.868 0.000) 0.868 9.306 ( -0.758 -1.808 0.000) 1.961 9.474 ( 1.629 3.606 -0.000) 3.957 10.237 ( 0.650 -0.656 0.000) 0.923 10.361 ( -0.657 3.578 -0.000) 3.638 10.483 ( 1.025 -0.868 0.000) 1.343 10.790 ( -1.314 -0.639 -0.000) 1.461 11.118 ( -0.232 -1.301 0.000) 1.322======================= Grid point 47 (39/126) =======================q-point: ( 0.06 -0.06 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.029 ( 0.912 21.342 -0.000) 21.361 1.229 ( 13.578 17.528 -0.000) 22.172 1.636 ( 16.612 22.166 -0.000) 27.700 2.332 ( 2.604 -3.291 0.000) 4.196 2.498 ( -3.572 1.531 -0.000) 3.887 2.638 ( -1.384 1.957 -0.000) 2.397 3.637 ( -0.729 -8.350 0.000) 8.381 3.835 ( -5.962 0.442 -0.000) 5.978 4.775 ( 3.301 0.070 0.000) 3.302 6.453 ( 0.782 0.584 0.000) 0.976 7.011 ( -1.574 -5.198 0.000) 5.431 7.247 ( -3.352 -3.022 -0.000) 4.514 7.680 ( 4.166 0.183 0.000) 4.170 8.990 ( -1.447 -1.623 0.000) 2.174 9.306 ( 3.232 -1.699 0.000) 3.651 9.521 ( -4.049 4.652 -0.000) 6.168 10.238 ( -2.752 2.133 -0.000) 3.482 10.405 ( 1.889 0.663 0.000) 2.002 10.518 ( -1.005 0.740 -0.000) 1.248 10.728 ( 0.290 -2.188 0.000) 2.207 11.065 ( -1.051 -2.688 0.000) 2.886======================= Grid point 48 (40/126) =======================q-point: ( 0.06 -0.06 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.378 ( -2.197 13.372 -0.000) 13.551 1.667 ( 7.596 4.150 0.000) 8.656 2.117 ( 5.982 0.585 0.000) 6.011 2.373 ( 2.411 -0.263 0.000) 2.425 2.485 ( -2.775 1.735 -0.000) 3.273 2.628 ( -2.208 5.525 -0.000) 5.950 3.526 ( 2.586 -3.038 0.000) 3.989 3.685 ( -8.649 0.436 -0.000) 8.660 4.836 ( 3.732 -0.974 0.000) 3.857 6.538 ( 4.388 2.933 0.000) 5.278 6.942 ( 0.284 0.359 -0.000) 0.458 7.128 ( -2.148 -3.138 0.000) 3.803 7.739 ( 2.796 -1.737 0.000) 3.291 8.914 ( -2.087 -1.839 -0.000) 2.781 9.348 ( 3.511 -1.496 0.000) 3.816 9.527 ( -4.134 4.965 -0.000) 6.460 10.162 ( -6.090 -1.358 -0.000) 6.239 10.432 ( -4.836 -1.568 -0.000) 5.084 10.482 ( 1.559 2.776 -0.000) 3.184 10.743 ( 3.302 -1.331 0.000) 3.560 10.975 ( -1.476 -3.281 0.000) 3.597======================= Grid point 49 (41/126) =======================q-point: ( 0.06 -0.06 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( -2.971 2.883 -0.000) 4.140 1.815 ( 1.877 3.816 -0.000) 4.253 1.939 ( -10.574 -8.637 -0.000) 13.653 2.318 ( 0.889 -2.974 0.000) 3.104 2.566 ( -0.825 4.319 -0.000) 4.397 2.718 ( 1.646 2.901 -0.000) 3.336 3.460 ( -7.448 -0.646 -0.000) 7.476 3.670 ( 4.313 2.144 0.000) 4.816 4.896 ( 3.725 -0.687 0.000) 3.788 6.712 ( 6.129 2.351 0.000) 6.565 6.997 ( -1.355 0.619 -0.000) 1.489 7.070 ( 2.712 1.263 0.000) 2.991 7.704 ( -1.025 -3.434 0.000) 3.584 8.864 ( 0.029 -0.458 0.000) 0.459 9.359 ( 0.132 -1.095 0.000) 1.103 9.584 ( -0.927 5.239 -0.000) 5.320 9.980 ( -5.496 -2.897 -0.000) 6.213 10.294 ( -5.055 -2.046 -0.000) 5.453 10.549 ( -0.587 2.415 -0.000) 2.486 10.780 ( 2.488 -0.843 0.000) 2.627 10.896 ( -0.466 -2.103 0.000) 2.154======================= Grid point 50 (42/126) =======================q-point: ( 0.06 -0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.446 ( -1.766 -2.221 0.000) 2.837 1.665 ( -1.262 1.593 -0.000) 2.032 1.919 ( -2.754 6.745 -0.000) 7.285 2.304 ( 0.625 0.564 0.000) 0.842 2.591 ( -2.410 2.507 -0.000) 3.477 2.792 ( 0.765 0.753 0.000) 1.073 3.318 ( -3.157 -1.590 -0.000) 3.535 3.760 ( 1.406 -0.161 0.000) 1.415 4.936 ( 1.941 -1.575 0.000) 2.500 6.851 ( 4.996 0.354 0.000) 5.008 6.920 ( -2.386 -2.508 0.000) 3.462 7.152 ( -0.334 -2.059 0.000) 2.086 7.640 ( 0.265 1.473 -0.000) 1.496 8.883 ( 0.527 0.713 -0.000) 0.887 9.330 ( -0.085 -1.274 0.000) 1.277 9.632 ( -3.167 2.991 -0.000) 4.356 9.907 ( -0.256 1.048 -0.000) 1.079 10.187 ( -1.704 0.425 -0.000) 1.756 10.558 ( -1.007 0.524 -0.000) 1.135 10.800 ( 0.752 -0.612 0.000) 0.969 10.883 ( 0.787 0.388 0.000) 0.877======================= Grid point 52 (43/126) =======================q-point: ( 0.06 -0.06 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.353 ( -1.396 -2.381 0.000) 2.760 1.925 ( 5.305 7.649 -0.000) 9.309 1.953 ( -2.164 6.776 -0.000) 7.113 2.362 ( 2.093 0.255 0.000) 2.108 2.558 ( -5.705 2.445 -0.000) 6.207 2.757 ( -4.081 -0.949 -0.000) 4.190 3.317 ( 5.329 -0.296 0.000) 5.337 3.721 ( -3.014 -1.002 -0.000) 3.176 4.906 ( 0.209 -3.092 0.000) 3.099 6.797 ( -5.877 -2.486 -0.000) 6.381 6.920 ( 1.633 -2.416 0.000) 2.916 7.011 ( 1.576 -5.278 0.000) 5.508 7.755 ( 2.165 3.974 -0.000) 4.526 8.890 ( -0.952 1.005 -0.000) 1.384 9.322 ( 2.523 -1.934 0.000) 3.179 9.595 ( -5.302 1.682 -0.000) 5.562 9.964 ( 2.099 3.605 -0.000) 4.171 10.266 ( 3.164 3.688 -0.000) 4.859 10.543 ( -1.401 0.581 -0.000) 1.517 10.791 ( 0.546 -1.367 0.000) 1.472 10.928 ( 0.975 2.109 -0.000) 2.324======================= Grid point 53 (44/126) =======================q-point: ( 0.06 -0.06 -0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.241 ( -6.944 -2.302 -0.000) 7.316 1.753 ( -11.516 -6.903 -0.000) 13.426 2.246 ( 4.819 2.395 0.000) 5.381 2.300 ( -6.926 -6.409 -0.000) 9.437 2.485 ( -2.631 1.446 -0.000) 3.002 2.651 ( -5.371 2.813 -0.000) 6.063 3.481 ( 8.780 0.995 0.000) 8.836 3.680 ( -2.437 4.353 -0.000) 4.989 4.843 ( 0.394 -3.549 0.000) 3.571 6.587 ( -6.304 -3.468 -0.000) 7.195 6.904 ( 3.382 -0.412 0.000) 3.407 7.055 ( 5.039 -1.122 0.000) 5.162 7.814 ( -0.815 0.375 -0.000) 0.897 8.919 ( 1.012 1.917 -0.000) 2.168 9.336 ( 3.611 -3.280 0.000) 4.878 9.515 ( -6.226 2.860 -0.000) 6.851 10.106 ( 3.100 3.386 -0.000) 4.591 10.387 ( 2.638 1.865 0.000) 3.230 10.525 ( -2.977 1.701 -0.000) 3.429 10.774 ( 0.721 -1.359 0.000) 1.539 11.002 ( 1.739 2.310 -0.000) 2.891======================= Grid point 54 (45/126) =======================q-point: ( 0.06 -0.06 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( -17.643 -1.927 -0.000) 17.748 1.212 ( -18.667 -14.851 -0.000) 23.854 1.698 ( -25.805 -15.824 -0.000) 30.270 2.340 ( 4.632 -0.817 0.000) 4.703 2.509 ( -1.589 2.226 -0.000) 2.735 2.634 ( -2.816 1.668 -0.000) 3.274 3.668 ( 8.604 -0.357 0.000) 8.612 3.794 ( 0.209 7.223 -0.000) 7.226 4.775 ( -0.242 -3.369 0.000) 3.377 6.463 ( -1.554 -0.973 -0.000) 1.834 7.050 ( 6.989 3.573 0.000) 7.850 7.133 ( 3.840 0.169 0.000) 3.844 7.756 ( -2.319 -2.740 0.000) 3.590 8.987 ( 1.711 1.434 0.000) 2.233 9.323 ( 2.638 -4.090 0.000) 4.867 9.479 ( -4.907 4.575 -0.000) 6.709 10.193 ( 0.548 2.103 -0.000) 2.174 10.439 ( 0.785 -1.232 0.000) 1.461 10.480 ( -2.715 0.465 -0.000) 2.754 10.778 ( 0.612 0.446 0.000) 0.757 11.077 ( 1.958 1.101 0.000) 2.246======================= Grid point 56 (46/126) =======================q-point: ( 0.27 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.276 ( -0.501 14.189 -8.549) 16.573 1.525 ( 3.628 14.777 9.752) 18.073 2.052 ( -3.330 8.645 9.921) 13.574 2.321 ( -1.781 0.089 1.244) 2.174 2.611 ( 2.085 10.236 3.325) 10.963 2.738 ( -0.533 2.531 1.179) 2.842 3.490 ( -0.229 -6.420 -0.699) 6.462 3.880 ( 0.942 0.098 -1.218) 1.543 4.672 ( -0.094 -3.075 -2.928) 4.247 6.485 ( -0.978 3.108 0.296) 3.272 6.931 ( 0.365 -5.119 0.160) 5.135 7.078 ( 2.655 -6.821 -0.798) 7.363 7.720 ( -2.604 1.160 0.009) 2.850 8.968 ( 0.251 -1.614 -0.357) 1.672 9.285 ( -0.153 -0.543 2.449) 2.513 9.627 ( 0.738 2.793 0.500) 2.932 10.294 ( 4.972 2.791 -1.646) 5.935 10.381 ( -1.921 0.324 0.346) 1.978 10.566 ( -1.815 2.394 -0.186) 3.010 10.687 ( -0.333 -1.316 -1.041) 1.711 11.023 ( -1.057 -4.278 -0.387) 4.424======================= Grid point 57 (47/126) =======================q-point: ( 0.27 -0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( 2.417 1.446 -6.969) 7.517 1.804 ( -1.587 11.104 5.320) 12.415 2.148 ( -0.171 1.245 2.772) 3.043 2.306 ( 0.900 3.534 0.545) 3.688 2.611 ( -6.596 -1.697 0.133) 6.812 2.921 ( -1.573 9.060 4.802) 10.374 3.429 ( 2.791 -1.414 0.681) 3.202 3.825 ( -5.372 -0.475 -2.100) 5.788 4.652 ( 5.534 -4.122 -2.057) 7.200 6.567 ( 1.043 4.787 1.001) 5.001 6.902 ( 3.384 -1.823 -0.891) 3.945 6.991 ( 2.085 -5.088 -0.726) 5.546 7.705 ( -1.004 0.432 -0.185) 1.108 8.925 ( -1.736 -0.904 -0.191) 1.967 9.309 ( 2.221 0.484 2.247) 3.197 9.663 ( -2.120 2.970 -1.372) 3.898 10.277 ( -5.786 -1.962 1.152) 6.217 10.444 ( -1.931 0.206 -3.755) 4.227 10.537 ( 2.546 2.262 0.787) 3.496 10.687 ( -0.136 0.275 1.941) 1.965 10.920 ( -0.918 -3.473 -0.847) 3.691======================= Grid point 58 (48/126) =======================q-point: ( 0.27 -0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.469 ( 0.237 -1.741 -3.070) 3.537 1.918 ( -5.344 -0.937 -4.659) 7.151 2.041 ( -4.078 2.087 2.795) 5.367 2.346 ( -2.098 0.937 1.398) 2.690 2.605 ( 2.333 5.415 1.492) 6.082 2.930 ( -7.820 3.860 2.317) 9.024 3.456 ( 0.606 -3.101 -2.103) 3.795 3.720 ( -3.634 1.591 0.652) 4.020 4.719 ( 8.026 -3.672 -0.643) 8.850 6.681 ( 3.106 1.295 1.101) 3.540 6.892 ( 2.885 -4.928 -1.439) 5.889 7.059 ( 3.252 4.471 -0.387) 5.542 7.679 ( -1.414 -0.676 -0.210) 1.581 8.881 ( -1.745 0.630 -0.262) 1.873 9.372 ( 1.536 1.044 2.898) 3.442 9.691 ( -1.819 4.101 -3.964) 5.987 10.077 ( -6.786 -2.719 2.565) 7.747 10.351 ( -4.533 -1.026 -1.336) 4.836 10.619 ( -0.199 -0.305 -0.803) 0.881 10.712 ( 1.710 1.794 0.362) 2.504 10.866 ( 0.189 -0.923 0.914) 1.313======================= Grid point 59 (49/126) =======================q-point: (-0.73 -0.07 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.458 ( -1.293 -0.028 -3.659) 3.880 1.714 ( -0.636 0.209 -0.408) 0.784 2.125 ( -2.263 5.595 -2.828) 6.665 2.358 ( -0.818 2.260 2.935) 3.793 2.733 ( 0.999 3.085 -0.977) 3.387 2.845 ( -7.193 3.760 0.709) 8.148 3.349 ( -2.717 -2.129 0.186) 3.457 3.729 ( 0.316 0.623 1.107) 1.309 4.782 ( 6.015 -5.071 -0.498) 7.883 6.737 ( 5.345 -3.991 -0.659) 6.703 6.859 ( 0.571 -1.546 1.204) 2.041 7.140 ( -2.475 -0.501 -0.874) 2.672 7.662 ( 0.278 2.008 -0.475) 2.082 8.893 ( -0.197 2.059 -0.842) 2.233 9.370 ( -2.252 -0.829 2.848) 3.724 9.728 ( -1.780 2.632 -4.288) 5.336 9.999 ( -1.564 3.713 3.288) 5.200 10.247 ( -3.291 0.291 -0.331) 3.321 10.594 ( -0.766 -0.104 -0.489) 0.915 10.755 ( 1.386 -0.928 -0.468) 1.733 10.882 ( 0.239 1.404 0.778) 1.622======================= Grid point 60 (50/126) =======================q-point: ( 0.27 -0.07 -0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( -1.289 1.039 -0.605) 1.763 1.943 ( 8.380 8.342 0.241) 11.827 2.083 ( -6.332 -1.349 -3.973) 7.595 2.370 ( -3.152 1.385 1.637) 3.812 2.756 ( 0.287 -0.808 -3.587) 3.688 2.834 ( -6.401 8.265 1.076) 10.509 3.326 ( 0.243 1.636 4.877) 5.150 3.741 ( 0.308 0.797 0.144) 0.867 4.747 ( 3.301 -7.137 -1.505) 8.006 6.748 ( 4.341 -3.738 -1.645) 5.960 6.860 ( 1.417 -2.162 1.788) 3.143 6.952 ( -7.535 -3.708 0.534) 8.415 7.749 ( 2.129 2.011 -1.565) 3.321 8.923 ( -1.133 1.786 -1.272) 2.468 9.297 ( -0.650 -1.895 2.740) 3.394 9.727 ( -3.959 2.273 -2.525) 5.217 10.072 ( -0.213 5.220 3.322) 6.191 10.294 ( 1.682 4.452 -0.976) 4.858 10.593 ( -0.187 1.049 -0.524) 1.188 10.737 ( -0.024 -2.212 0.591) 2.290 10.918 ( 1.379 0.618 -0.855) 1.736======================= Grid point 61 (51/126) =======================q-point: ( 0.27 -0.07 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.430 ( -2.219 1.354 -1.461) 2.982 1.803 ( -14.185 -2.105 -2.769) 14.605 2.241 ( 0.532 -0.620 4.884) 4.952 2.271 ( 1.699 -0.276 2.233) 2.820 2.762 ( -0.195 0.124 -1.399) 1.418 2.807 ( -12.279 5.818 2.804) 13.874 3.386 ( 3.489 0.565 1.801) 3.967 3.806 ( 0.527 4.454 -0.035) 4.485 4.669 ( 3.167 -5.831 -2.890) 7.237 6.646 ( -7.269 -4.386 0.047) 8.490 6.807 ( 4.759 0.372 -0.622) 4.814 6.946 ( 4.453 -0.352 1.208) 4.628 7.779 ( 0.197 -1.461 -1.505) 2.107 8.934 ( -0.194 1.273 -0.973) 1.614 9.280 ( 1.261 -1.069 3.056) 3.474 9.672 ( -4.406 1.565 -1.069) 4.796 10.201 ( -0.121 6.617 1.038) 6.699 10.390 ( 0.309 1.825 -0.545) 1.929 10.632 ( 0.265 2.073 -0.240) 2.104 10.668 ( -0.279 -3.592 0.151) 3.606 10.965 ( 2.974 -0.329 -1.235) 3.237======================= Grid point 65 (52/126) =======================q-point: (-0.52 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.341 ( -0.079 -1.211 -4.762) 4.915 2.031 ( -2.639 -1.310 -1.671) 3.387 2.158 ( 2.661 -0.702 2.615) 3.797 2.399 ( -0.473 0.845 -1.122) 1.482 2.675 ( -0.442 -0.617 1.351) 1.549 3.074 ( 0.583 1.479 -3.253) 3.621 3.435 ( -0.133 1.455 1.554) 2.133 3.791 ( 0.729 -1.796 -0.537) 2.011 4.503 ( -0.557 -1.342 0.980) 1.753 6.620 ( 0.182 -4.483 -1.564) 4.751 6.803 ( -0.819 5.257 0.765) 5.375 6.949 ( 1.284 2.341 0.572) 2.731 7.730 ( -0.610 -0.230 -0.364) 0.747 8.942 ( -0.520 1.232 -0.708) 1.513 9.323 ( 1.299 0.046 1.677) 2.121 9.703 ( -0.947 2.091 -2.833) 3.646 10.278 ( 0.249 -2.625 0.592) 2.703 10.432 ( 0.172 -0.869 -0.276) 0.928 10.529 ( 0.306 -1.001 0.980) 1.434 10.741 ( -0.189 0.610 -0.759) 0.992 10.890 ( -0.295 1.014 0.824) 1.340======================= Grid point 66 (53/126) =======================q-point: (-0.52 -0.08 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.314 ( 1.241 -2.197 -8.143) 8.525 1.821 ( -7.053 -7.051 -9.028) 13.453 2.153 ( -1.224 -2.332 2.325) 3.513 2.394 ( 1.089 0.972 0.294) 1.489 2.699 ( 0.114 0.121 0.976) 0.990 3.017 ( -1.081 -3.024 -9.383) 9.918 3.446 ( -2.188 1.991 2.389) 3.802 3.782 ( 0.289 -0.414 0.990) 1.111 4.530 ( 5.006 -1.455 4.849) 7.120 6.543 ( 2.609 -5.421 -0.923) 6.087 6.902 ( -1.849 6.037 0.113) 6.315 7.081 ( 2.747 4.846 -0.318) 5.579 7.711 ( -0.920 -0.100 1.070) 1.415 8.944 ( -2.357 2.222 -0.806) 3.338 9.395 ( 3.354 1.711 0.774) 3.844 9.693 ( -3.341 1.032 -5.582) 6.587 10.175 ( -3.078 -1.799 1.095) 3.730 10.374 ( -1.409 -1.981 0.479) 2.478 10.545 ( 2.748 -2.849 2.416) 4.637 10.700 ( -0.975 -1.580 -2.656) 3.240 10.964 ( -0.769 5.294 2.692) 5.989======================= Grid point 67 (54/126) =======================q-point: (-0.52 -0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( -0.095 -0.152 -11.588) 11.589 1.612 ( 3.206 -1.560 -7.444) 8.254 2.137 ( 0.385 0.486 -1.138) 1.295 2.454 ( 0.846 1.485 0.376) 1.750 2.613 ( -1.198 -4.628 -6.123) 7.769 2.998 ( 1.476 -0.089 -5.449) 5.646 3.450 ( -1.987 2.928 5.521) 6.558 3.770 ( -0.675 -0.609 0.470) 1.023 4.586 ( 4.600 -3.793 5.568) 8.158 6.510 ( 3.677 -4.105 -0.720) 5.558 6.951 ( -3.353 3.907 1.159) 5.277 7.169 ( -1.461 0.797 -0.798) 1.846 7.698 ( -0.669 0.819 0.780) 1.314 8.956 ( -1.826 3.205 -0.734) 3.761 9.430 ( -2.679 -1.563 -0.037) 3.102 9.671 ( 0.821 2.291 -6.226) 6.685 10.174 ( -0.313 4.676 2.195) 5.175 10.289 ( -1.362 -2.788 1.466) 3.432 10.530 ( 2.344 -3.235 0.791) 4.073 10.685 ( 1.979 -0.828 -1.603) 2.678 11.011 ( -4.189 3.694 2.082) 5.961======================= Grid point 68 (55/126) =======================q-point: (-0.52 -0.08 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.314 ( 2.286 -1.217 -8.511) 8.896 1.873 ( 10.045 6.176 -4.969) 12.796 2.136 ( -2.592 1.479 -0.014) 2.984 2.422 ( 0.563 -2.932 -6.017) 6.717 2.618 ( 2.085 2.073 0.929) 3.084 3.041 ( 1.027 1.661 -4.638) 5.032 3.469 ( -1.396 1.251 2.114) 2.826 3.745 ( -0.028 0.110 2.150) 2.153 4.551 ( 1.630 -5.225 3.932) 6.739 6.531 ( 4.941 -2.202 -1.429) 5.595 6.931 ( -4.259 1.525 1.034) 4.640 7.050 ( -6.658 -2.399 1.001) 7.147 7.719 ( 0.647 0.701 -0.910) 1.318 8.974 ( -2.176 1.686 -1.101) 2.965 9.328 ( -1.781 -1.174 0.704) 2.246 9.740 ( -0.926 1.794 -5.027) 5.417 10.216 ( 1.124 0.307 3.999) 4.165 10.338 ( 2.020 4.862 -0.350) 5.276 10.520 ( 2.697 -2.762 0.355) 3.877 10.724 ( 1.925 0.103 -1.071) 2.205 10.955 ( -5.035 0.897 1.336) 5.286======================= Grid point 71 (56/126) =======================q-point: ( 0.48 -0.08 -0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.369 ( -8.168 8.218 -4.825) 12.551 1.631 ( -10.885 -3.143 6.727) 13.176 2.109 ( 1.264 -2.498 -1.342) 3.105 2.337 ( 2.432 1.513 5.618) 6.306 2.567 ( -0.583 -1.796 1.783) 2.596 2.913 ( -0.907 -2.443 5.307) 5.913 3.517 ( 0.819 0.544 -2.427) 2.619 3.707 ( 1.922 -3.728 2.032) 4.661 4.737 ( -0.953 4.800 -3.961) 6.296 6.571 ( -4.235 4.708 1.440) 6.494 6.928 ( 0.593 -0.749 -0.855) 1.282 7.110 ( 4.171 0.504 -0.832) 4.283 7.697 ( 0.774 0.036 -0.714) 1.054 8.921 ( 1.513 -2.276 0.102) 2.735 9.375 ( 0.842 2.824 0.346) 2.967 9.598 ( -1.417 -2.629 4.082) 5.058 10.197 ( 0.249 -6.932 0.601) 6.962 10.313 ( 1.183 -0.406 -4.282) 4.461 10.534 ( -0.962 0.242 1.833) 2.084 10.730 ( -1.748 1.831 -0.314) 2.551 10.954 ( 4.014 -1.481 -1.068) 4.409======================= Grid point 72 (57/126) =======================q-point: ( 0.48 -0.08 -0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( -6.182 7.110 -3.269) 9.973 1.569 ( -1.806 9.695 5.041) 11.075 2.134 ( 4.165 0.659 -1.679) 4.539 2.392 ( 1.425 -3.143 2.509) 4.267 2.610 ( 2.471 5.619 3.920) 7.283 2.857 ( 0.071 -2.337 6.144) 6.574 3.480 ( -0.258 -3.375 -1.992) 3.927 3.734 ( 3.571 -0.179 2.295) 4.249 4.733 ( -5.092 0.982 -4.371) 6.782 6.600 ( -4.273 6.410 0.660) 7.731 6.887 ( 0.094 -3.840 -0.566) 3.883 7.097 ( -1.113 -3.936 1.612) 4.396 7.733 ( 1.271 0.376 -2.878) 3.168 8.903 ( 1.518 -1.792 -0.448) 2.390 9.429 ( -1.608 -1.179 2.817) 3.451 9.554 ( 1.630 1.994 2.446) 3.552 10.124 ( 2.822 -1.925 0.165) 3.420 10.351 ( 2.968 -1.144 -1.707) 3.610 10.559 ( 1.620 1.846 1.661) 2.965 10.713 ( -3.012 1.264 -1.632) 3.651 10.977 ( 2.410 -3.086 -1.605) 4.232======================= Grid point 74 (58/126) =======================q-point: (-0.31 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.982 ( 0.304 -7.776 -12.108) 14.393 1.516 ( -1.778 -12.984 -14.730) 19.716 2.002 ( 1.178 -12.346 -8.887) 15.257 2.363 ( 2.545 1.778 -0.493) 3.143 2.576 ( -3.073 -6.579 -8.668) 11.308 2.677 ( 0.974 -5.838 -1.450) 6.093 3.608 ( 0.299 7.037 2.281) 7.403 3.825 ( -0.320 -1.026 3.582) 3.740 4.639 ( -0.179 2.293 6.478) 6.874 6.448 ( 0.196 -1.052 0.326) 1.119 7.063 ( 0.411 6.428 -0.715) 6.481 7.163 ( -1.354 4.078 1.696) 4.619 7.730 ( 1.034 1.546 -0.515) 1.930 9.009 ( -0.610 2.153 -0.780) 2.370 9.356 ( 1.638 2.524 -2.631) 3.997 9.636 ( -1.594 -1.934 -4.978) 5.573 10.215 ( -2.037 -2.018 2.650) 3.904 10.334 ( 1.186 -3.164 0.947) 3.509 10.496 ( 1.301 -2.277 1.845) 3.207 10.636 ( -0.709 -3.566 0.392) 3.657 11.137 ( 0.523 7.154 0.675) 7.205======================= Grid point 75 (59/126) =======================q-point: (-0.31 -0.09 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( 0.209 -0.481 -20.976) 20.983 1.193 ( 6.152 -5.319 -18.132) 19.872 1.885 ( 12.940 -13.445 -14.587) 23.685 2.395 ( -2.422 -0.023 -1.504) 2.851 2.502 ( 2.632 0.745 -1.575) 3.156 2.620 ( 4.964 -6.097 -3.669) 8.676 3.698 ( -4.151 3.481 4.245) 6.882 3.795 ( 0.356 0.361 2.657) 2.705 4.677 ( -0.659 0.781 7.668) 7.735 6.443 ( 0.128 -0.228 0.812) 0.853 7.135 ( -4.450 3.492 0.330) 5.666 7.205 ( 0.069 1.635 0.453) 1.698 7.762 ( -2.703 1.841 0.465) 3.304 9.030 ( -1.427 1.927 -0.992) 2.594 9.434 ( -3.688 0.387 -3.825) 5.327 9.563 ( 1.750 1.662 -5.839) 6.318 10.178 ( 5.997 -5.124 3.301) 8.551 10.305 ( -1.231 1.061 0.777) 1.801 10.474 ( 0.240 -1.814 1.649) 2.463 10.582 ( 3.467 -2.618 0.430) 4.366 11.224 ( -4.888 4.536 0.827) 6.719======================= Grid point 78 (60/126) =======================q-point: (-0.31 -0.09 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.452 ( 0.968 3.654 -0.907) 3.888 1.787 ( 10.554 1.290 1.988) 10.816 2.138 ( -2.508 -9.328 1.616) 9.793 2.315 ( -1.890 -1.169 -1.568) 2.720 2.693 ( 1.104 -2.060 1.579) 2.821 2.828 ( 1.063 -3.539 -6.160) 7.183 3.428 ( -1.375 -0.509 -1.631) 2.193 3.731 ( -0.267 -3.181 0.055) 3.193 4.742 ( -0.121 7.023 2.415) 7.428 6.739 ( 5.329 4.788 0.792) 7.208 6.824 ( -0.863 2.776 -0.555) 2.960 7.007 ( -4.518 1.855 -2.169) 5.344 7.731 ( -0.559 -1.657 2.805) 3.306 8.886 ( 0.100 -1.419 0.709) 1.589 9.388 ( -2.343 2.176 -3.571) 4.793 9.609 ( 3.071 -1.830 1.059) 3.728 10.118 ( 1.045 -5.648 -1.655) 5.977 10.313 ( -2.233 -3.827 0.642) 4.477 10.586 ( 0.501 -2.208 -0.630) 2.350 10.732 ( 0.827 3.082 0.618) 3.251 10.925 ( -2.040 -1.028 1.734) 2.868======================= Grid point 79 (61/126) =======================q-point: ( 0.69 -0.09 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.520 ( -2.515 5.675 -5.264) 8.139 1.788 ( -6.690 -5.966 0.103) 8.965 1.993 ( 4.611 -3.049 3.407) 6.494 2.295 ( 3.864 -2.570 2.212) 5.141 2.676 ( 0.051 -0.060 4.040) 4.040 2.785 ( 2.316 -3.868 -3.530) 5.726 3.384 ( 0.202 -1.819 -3.951) 4.354 3.689 ( 1.247 -2.103 2.694) 3.638 4.856 ( -2.012 5.245 0.183) 5.620 6.806 ( -3.067 5.008 1.375) 6.031 6.941 ( -3.556 1.399 -2.143) 4.381 7.038 ( 5.348 3.592 0.037) 6.442 7.656 ( -0.478 -3.469 1.155) 3.687 8.874 ( 0.336 -0.809 0.611) 1.068 9.397 ( -0.144 1.930 -2.441) 3.115 9.633 ( 1.434 -1.266 2.394) 3.064 10.019 ( 1.516 -5.944 -1.472) 6.309 10.207 ( 0.339 -2.888 -0.379) 2.932 10.562 ( 0.399 -0.783 0.515) 1.018 10.785 ( -0.670 1.633 -0.259) 1.784 10.885 ( -0.023 -0.856 0.458) 0.971======================= Grid point 80 (62/126) =======================q-point: ( 0.69 -0.09 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.539 ( -5.295 4.671 -3.066) 7.698 1.776 ( 2.242 6.697 -0.583) 7.086 1.946 ( 5.423 -7.511 0.514) 9.278 2.318 ( 2.382 -2.876 2.343) 4.408 2.651 ( -0.552 -2.631 -0.598) 2.754 2.815 ( 5.197 -0.645 0.588) 5.270 3.401 ( 2.180 1.499 -0.741) 2.747 3.681 ( 2.007 -2.209 1.254) 3.237 4.852 ( -5.548 2.010 -0.138) 5.902 6.800 ( -4.728 0.511 -1.958) 5.143 6.920 ( -3.056 4.605 1.072) 5.629 7.083 ( -1.389 -3.190 2.002) 4.014 7.641 ( 2.762 -0.326 -0.715) 2.871 8.862 ( 0.048 -0.141 -0.012) 0.149 9.433 ( 0.536 -0.485 -1.595) 1.751 9.609 ( -0.636 -0.977 2.199) 2.489 10.002 ( 5.078 -0.609 -1.481) 5.325 10.233 ( 4.414 -0.594 0.803) 4.525 10.569 ( 1.340 -0.570 0.872) 1.697 10.775 ( -2.406 0.925 -0.511) 2.628 10.879 ( 0.613 -0.567 -0.686) 1.081======================= Grid point 81 (63/126) =======================q-point: (-0.31 -0.09 -0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.473 ( -6.506 -1.555 2.909) 7.294 1.815 ( 4.234 -5.673 -3.986) 8.124 2.089 ( 6.388 0.451 2.461) 6.860 2.309 ( 1.494 -0.053 -2.246) 2.698 2.584 ( 0.447 -1.845 -3.849) 4.291 2.921 ( 5.174 -0.290 -0.827) 5.248 3.489 ( -0.127 2.342 1.610) 2.845 3.693 ( 3.599 -0.814 -1.109) 3.853 4.741 ( -6.941 0.589 1.727) 7.177 6.660 ( -4.490 -4.194 -2.375) 6.587 6.936 ( -2.743 0.202 1.924) 3.356 7.008 ( -2.037 3.991 1.476) 4.718 7.689 ( 1.262 0.117 -0.416) 1.334 8.891 ( 1.638 1.254 -0.291) 2.083 9.383 ( -2.160 -1.466 0.049) 2.611 9.611 ( 1.843 -0.169 -1.557) 2.418 10.171 ( 7.715 2.260 -1.222) 8.131 10.306 ( 2.945 -0.402 3.587) 4.658 10.567 ( 0.599 -2.172 -0.576) 2.325 10.742 ( -2.125 0.557 -0.774) 2.329 10.895 ( 0.501 1.591 0.246) 1.686======================= Grid point 83 (64/126) =======================q-point: (-0.10 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 0.000 0.000 -27.320) 27.320 0.557 ( 0.000 0.000 -27.320) 27.320 0.743 ( 0.000 0.000 -36.998) 36.998 2.461 ( 0.000 0.000 -0.533) 0.533 2.461 ( 0.000 0.000 -0.533) 0.533 2.490 ( -0.000 -0.000 1.641) 1.641 3.848 ( -0.000 -0.000 2.312) 2.312 3.848 ( -0.000 -0.000 2.312) 2.312 4.882 ( -0.000 -0.000 5.890) 5.890 6.457 ( -0.000 -0.000 0.040) 0.040 7.220 ( -0.000 -0.000 0.069) 0.069 7.220 ( -0.000 -0.000 0.069) 0.069 7.930 ( -0.000 -0.000 3.178) 3.178 9.046 ( 0.000 0.000 -0.880) 0.880 9.463 ( 0.000 0.000 -3.531) 3.531 9.463 ( 0.000 0.000 -3.531) 3.531 9.980 ( -0.000 -0.000 2.278) 2.278 10.333 ( 0.000 0.000 -2.563) 2.563 10.485 ( -0.000 -0.000 1.039) 1.039 10.485 ( -0.000 -0.000 1.039) 1.039 11.390 ( -0.000 -0.000 1.582) 1.582======================= Grid point 85 (65/126) =======================q-point: (-0.10 -0.10 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.195 ( 5.895 10.184 -7.466) 13.936 1.347 ( 14.799 14.023 9.262) 22.393 2.088 ( 8.587 4.360 -4.436) 10.603 2.337 ( -0.569 -1.221 -0.203) 1.362 2.506 ( 0.282 1.309 -2.476) 2.815 2.686 ( 2.011 2.219 -8.034) 8.574 3.604 ( -2.653 -3.865 2.099) 5.136 3.710 ( -4.678 -2.564 -2.113) 5.738 4.797 ( 1.589 1.605 3.352) 4.042 6.493 ( 3.240 2.032 -0.255) 3.833 6.969 ( -3.113 -2.984 0.017) 4.313 7.155 ( -4.079 0.137 -0.115) 4.083 7.752 ( 2.736 -1.232 1.576) 3.389 8.953 ( -2.267 -1.726 0.006) 2.849 9.389 ( 2.738 -1.101 -0.347) 2.972 9.469 ( -2.161 2.491 -3.703) 4.959 10.182 ( -3.768 0.029 -0.678) 3.829 10.412 ( 0.214 -0.827 2.792) 2.919 10.492 ( 0.193 -0.394 -1.668) 1.724 10.727 ( 2.251 1.003 2.884) 3.793 11.047 ( -2.445 -3.713 -0.528) 4.477======================= Grid point 86 (66/126) =======================q-point: (-0.10 -0.10 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -0.534 6.772 -5.634) 8.825 1.764 ( 8.731 2.078 4.919) 10.235 2.090 ( -4.962 -6.096 2.424) 8.226 2.318 ( 0.317 -0.540 2.909) 2.976 2.508 ( 1.896 -0.553 -2.872) 3.486 2.747 ( -0.294 1.263 -6.062) 6.199 3.484 ( -7.255 -0.638 -1.223) 7.385 3.642 ( 3.247 -0.567 -0.438) 3.325 4.870 ( 2.155 1.835 2.030) 3.483 6.666 ( 7.060 3.596 -1.024) 7.989 6.931 ( -0.679 2.956 0.842) 3.148 7.079 ( -2.903 -0.266 -0.814) 3.027 7.748 ( 0.265 -3.003 2.530) 3.935 8.884 ( -0.940 -1.188 0.061) 1.516 9.393 ( -0.849 -0.227 -1.495) 1.734 9.517 ( 2.141 2.066 -1.660) 3.407 10.053 ( -5.309 -3.019 -0.936) 6.178 10.326 ( -3.728 -2.720 1.530) 4.862 10.519 ( 1.353 0.531 -0.648) 1.591 10.782 ( 1.276 0.770 0.659) 1.630 10.941 ( -1.306 -2.922 0.670) 3.270======================= Grid point 87 (67/126) =======================q-point: (-0.10 -0.10 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( 0.162 4.463 -6.857) 8.184 1.750 ( -7.049 -7.188 -1.071) 10.124 1.865 ( 2.713 -2.800 -0.141) 3.901 2.302 ( -1.070 -0.579 2.222) 2.533 2.592 ( 2.875 1.660 -3.272) 4.661 2.747 ( -0.378 -0.216 2.006) 2.053 3.351 ( -3.565 -0.238 -1.823) 4.011 3.710 ( 1.745 0.515 3.532) 3.973 4.940 ( 1.246 1.000 0.388) 1.644 6.850 ( 5.295 1.551 -1.439) 5.702 6.954 ( -3.182 -0.006 -0.883) 3.302 7.109 ( 2.053 4.238 1.229) 4.866 7.644 ( -2.089 -3.633 2.139) 4.705 8.874 ( 0.605 -0.103 0.332) 0.698 9.374 ( -0.670 0.205 -2.730) 2.818 9.592 ( 0.989 0.970 -0.392) 1.440 9.919 ( -1.402 -1.738 -0.680) 2.334 10.194 ( -3.068 -2.049 1.084) 3.845 10.546 ( 0.221 0.469 -0.000) 0.518 10.807 ( 0.307 0.171 -0.174) 0.393 10.886 ( -0.151 -1.057 0.555) 1.203======================= Grid point 92 (68/126) =======================q-point: ( 0.11 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( 3.702 22.233 -0.000) 22.539 1.040 ( 1.832 22.427 -0.000) 22.502 1.472 ( -3.328 29.881 -0.000) 30.066 2.316 ( -0.870 -3.348 0.000) 3.459 2.537 ( -0.009 0.182 -0.000) 0.182 2.653 ( 0.015 4.125 -0.000) 4.125 3.655 ( -0.878 -8.364 0.000) 8.410 3.889 ( 1.169 -0.020 0.000) 1.169 4.732 ( 0.047 -0.258 0.000) 0.262 6.450 ( -0.347 0.500 -0.000) 0.608 7.044 ( -1.862 -6.269 0.000) 6.540 7.225 ( 5.506 -6.229 0.000) 8.313 7.674 ( -3.778 2.758 -0.000) 4.677 9.004 ( 0.119 -1.490 0.000) 1.495 9.275 ( -0.401 -1.178 0.000) 1.245 9.551 ( 1.547 3.808 -0.000) 4.110 10.250 ( 2.314 1.955 0.000) 3.030 10.401 ( -1.765 -0.332 -0.000) 1.796 10.497 ( 1.510 2.865 -0.000) 3.238 10.763 ( -2.162 -2.172 0.000) 3.064 11.081 ( -0.521 -2.340 0.000) 2.397======================= Grid point 93 (69/126) =======================q-point: ( 0.11 -0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.426 ( -2.001 17.203 -0.000) 17.319 1.508 ( 7.643 9.138 -0.000) 11.913 1.956 ( 7.956 9.651 -0.000) 12.508 2.307 ( 1.656 -0.164 0.000) 1.664 2.582 ( -3.528 7.128 -0.000) 7.954 2.675 ( -2.471 2.747 -0.000) 3.695 3.494 ( 0.380 -5.413 0.000) 5.426 3.842 ( -5.919 0.362 -0.000) 5.930 4.750 ( 4.266 -2.590 0.000) 4.991 6.482 ( 1.241 2.536 -0.000) 2.823 6.934 ( 0.385 -2.360 0.000) 2.391 7.141 ( 1.154 -6.862 0.000) 6.958 7.694 ( 0.849 0.901 -0.000) 1.238 8.955 ( -1.694 -1.750 0.000) 2.436 9.284 ( 2.423 -0.503 0.000) 2.475 9.604 ( -2.804 3.746 -0.000) 4.679 10.277 ( -5.085 0.894 -0.000) 5.163 10.437 ( 3.525 3.175 0.000) 4.744 10.522 ( -3.486 -0.663 -0.000) 3.548 10.686 ( 1.151 -1.832 0.000) 2.164 11.002 ( -1.238 -3.441 0.000) 3.657======================= Grid point 94 (70/126) =======================q-point: ( 0.11 -0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.527 ( -2.413 0.220 -0.000) 2.423 1.783 ( 1.845 9.821 -0.000) 9.993 2.087 ( -3.338 -3.291 -0.000) 4.687 2.351 ( -2.871 -1.927 -0.000) 3.457 2.513 ( 2.358 2.718 -0.000) 3.599 2.776 ( -5.353 7.121 -0.000) 8.908 3.499 ( 3.993 -0.279 0.000) 4.002 3.699 ( -7.620 0.825 -0.000) 7.664 4.797 ( 5.931 -2.789 0.000) 6.554 6.606 ( 4.037 3.636 0.000) 5.433 6.979 ( 2.993 3.147 -0.000) 4.343 7.032 ( 1.110 -5.945 0.000) 6.048 7.707 ( 0.392 -1.396 0.000) 1.450 8.884 ( -1.905 -0.878 -0.000) 2.097 9.332 ( 2.269 -0.178 0.000) 2.276 9.627 ( -2.927 5.116 -0.000) 5.894 10.116 ( -7.482 -3.080 -0.000) 8.091 10.397 ( -4.989 -1.712 -0.000) 5.275 10.569 ( -0.979 5.333 -0.000) 5.422 10.706 ( 4.368 -2.226 0.000) 4.903 10.910 ( -0.862 -3.017 0.000) 3.138======================= Grid point 95 (71/126) =======================q-point: ( 0.11 -0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.480 ( -1.502 0.194 -0.000) 1.514 1.781 ( -9.103 -6.151 -0.000) 10.986 1.978 ( -2.855 9.950 -0.000) 10.352 2.289 ( 0.598 0.178 0.000) 0.623 2.650 ( -1.425 4.025 -0.000) 4.270 2.772 ( -1.261 2.729 -0.000) 3.006 3.428 ( -6.422 -2.655 -0.000) 6.949 3.705 ( 3.226 1.078 0.000) 3.401 4.864 ( 5.246 -2.532 0.000) 5.825 6.748 ( 4.807 1.143 0.000) 4.941 6.939 ( 0.433 -4.943 0.000) 4.962 7.128 ( 2.546 2.743 -0.000) 3.743 7.656 ( -1.434 -0.971 -0.000) 1.732 8.869 ( 0.327 0.989 -0.000) 1.041 9.343 ( -0.738 -0.434 -0.000) 0.856 9.695 ( -2.559 5.348 -0.000) 5.929 9.936 ( -3.359 -1.026 -0.000) 3.512 10.262 ( -4.970 -1.083 -0.000) 5.087 10.590 ( -2.153 1.235 -0.000) 2.482 10.768 ( 2.630 -0.166 0.000) 2.635 10.866 ( 0.670 -0.735 0.000) 0.994======================= Grid point 96 (72/126) =======================q-point: ( 0.11 -0.11 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( -4.097 -0.546 -0.000) 4.134 1.769 ( 5.926 7.736 -0.000) 9.745 2.069 ( -5.603 6.400 -0.000) 8.506 2.331 ( 1.008 1.472 -0.000) 1.784 2.666 ( -4.772 5.246 -0.000) 7.092 2.808 ( -1.075 0.715 -0.000) 1.291 3.277 ( -1.604 -1.826 0.000) 2.431 3.746 ( 0.569 -0.960 0.000) 1.117 4.879 ( 2.731 -4.225 0.000) 5.031 6.849 ( 0.066 -3.536 0.000) 3.537 6.851 ( 4.780 -0.927 0.000) 4.869 7.062 ( -5.320 -5.863 0.000) 7.916 7.704 ( 2.502 3.851 -0.000) 4.592 8.905 ( -0.202 1.445 -0.000) 1.459 9.299 ( -0.594 -1.670 0.000) 1.772 9.697 ( -4.629 3.219 -0.000) 5.638 9.951 ( -0.238 3.208 -0.000) 3.217 10.224 ( 0.624 3.127 -0.000) 3.188 10.572 ( -1.513 1.022 -0.000) 1.826 10.776 ( 0.839 -1.791 0.000) 1.978 10.903 ( 1.464 1.401 0.000) 2.026======================= Grid point 97 (73/126) =======================q-point: ( 0.11 -0.11 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( -4.229 2.452 -0.000) 4.889 1.962 ( -9.068 -2.291 -0.000) 9.353 2.120 ( 7.933 6.855 0.000) 10.485 2.313 ( -0.116 -4.789 0.000) 4.791 2.656 ( -9.633 6.542 -0.000) 11.644 2.752 ( -4.141 0.808 -0.000) 4.219 3.330 ( 5.690 1.549 0.000) 5.898 3.728 ( -1.785 2.064 -0.000) 2.729 4.820 ( 1.849 -5.416 0.000) 5.723 6.734 ( -7.336 -3.863 -0.000) 8.291 6.849 ( 1.267 -3.539 0.000) 3.759 6.945 ( 5.806 -1.529 0.000) 6.004 7.808 ( 1.358 0.961 0.000) 1.663 8.917 ( -0.753 1.532 -0.000) 1.707 9.278 ( 2.064 -2.117 0.000) 2.957 9.641 ( -6.138 2.471 -0.000) 6.617 10.057 ( 1.691 5.584 -0.000) 5.835 10.343 ( 1.943 3.566 -0.000) 4.061 10.574 ( -1.840 2.418 -0.000) 3.039 10.747 ( 1.417 -3.002 0.000) 3.320 10.966 ( 1.898 1.407 0.000) 2.362======================= Grid point 98 (74/126) =======================q-point: ( 0.11 -0.11 -0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.262 ( -12.742 3.951 -0.000) 13.341 1.573 ( -16.654 -9.166 -0.000) 19.009 2.068 ( -7.807 -11.113 0.000) 13.581 2.315 ( -1.573 0.654 -0.000) 1.704 2.535 ( -5.543 3.114 -0.000) 6.357 2.714 ( -4.189 2.377 -0.000) 4.816 3.498 ( 7.776 0.510 0.000) 7.792 3.798 ( -0.516 6.456 -0.000) 6.476 4.757 ( 1.951 -4.390 0.000) 4.804 6.523 ( -4.505 -2.727 -0.000) 5.267 6.916 ( 5.888 1.133 0.000) 5.996 7.042 ( 5.294 0.427 0.000) 5.311 7.788 ( -0.960 -2.842 0.000) 3.000 8.956 ( 1.205 1.552 -0.000) 1.965 9.277 ( 1.910 -2.183 0.000) 2.900 9.581 ( -5.086 3.174 -0.000) 5.995 10.191 ( -0.194 5.307 -0.000) 5.311 10.406 ( 1.213 -0.195 0.000) 1.229 10.562 ( -4.095 1.321 -0.000) 4.302 10.740 ( 3.055 -1.803 0.000) 3.547 11.032 ( 2.496 0.533 0.000) 2.552======================= Grid point 101 (75/126) =======================q-point: ( 0.32 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( 0.478 3.227 -7.137) 7.847 1.810 ( 1.238 12.761 4.611) 13.625 2.167 ( -2.887 3.547 5.499) 7.153 2.295 ( 0.594 -1.161 2.608) 2.916 2.726 ( -3.945 -0.904 -1.344) 4.264 2.904 ( 3.173 13.271 3.362) 14.053 3.397 ( 0.705 -2.831 0.528) 2.965 3.873 ( 1.011 -1.086 -1.651) 2.219 4.595 ( -0.619 -4.460 -2.427) 5.115 6.578 ( -2.078 5.866 0.423) 6.238 6.839 ( 2.583 -4.554 -0.694) 5.281 6.955 ( 1.249 -4.259 0.156) 4.441 7.739 ( -2.186 0.558 -0.558) 2.324 8.946 ( -0.211 -0.313 -0.670) 0.769 9.276 ( 0.795 -0.302 2.626) 2.760 9.687 ( -0.191 3.320 -1.166) 3.524 10.321 ( 3.372 -0.844 -1.103) 3.646 10.410 ( 1.410 2.510 0.575) 2.935 10.568 ( -4.318 -2.361 -0.781) 4.983 10.684 ( 1.143 1.764 1.327) 2.486 10.945 ( -1.409 -3.565 -1.154) 4.003======================= Grid point 102 (76/126) =======================q-point: ( 0.32 -0.12 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( -0.294 0.080 -6.336) 6.344 1.979 ( -1.734 5.848 -0.559) 6.125 2.118 ( -2.697 -3.074 1.888) 4.504 2.387 ( -0.360 2.102 0.556) 2.204 2.593 ( -2.318 1.171 2.692) 3.741 3.072 ( -5.532 5.800 0.319) 8.021 3.413 ( 2.663 -0.838 1.023) 2.973 3.810 ( -3.750 -1.035 -2.064) 4.404 4.559 ( 6.749 -5.004 -0.162) 8.403 6.643 ( 0.688 0.353 0.126) 0.784 6.831 ( 2.801 -1.265 -1.056) 3.250 6.992 ( 3.248 3.397 0.164) 4.703 7.706 ( -1.492 -0.249 -0.031) 1.513 8.926 ( -2.346 1.068 -0.658) 2.660 9.324 ( 2.740 1.163 2.500) 3.887 9.732 ( -2.011 3.886 -3.417) 5.552 10.214 ( -6.100 -3.957 1.418) 7.408 10.423 ( -2.447 -1.553 -1.878) 3.454 10.556 ( 4.657 -1.495 1.062) 5.005 10.732 ( -1.937 3.909 -0.304) 4.373 10.863 ( -0.221 -1.641 0.865) 1.868======================= Grid point 103 (77/126) =======================q-point: (-0.68 -0.12 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.483 ( -1.222 3.267 -8.018) 8.744 1.806 ( -7.797 -6.397 -3.711) 10.747 2.136 ( 0.999 4.193 -1.524) 4.571 2.368 ( -0.511 1.451 2.931) 3.310 2.698 ( 2.310 3.072 1.245) 4.040 3.011 ( -8.493 4.086 0.219) 9.428 3.387 ( -0.614 -3.169 -1.758) 3.676 3.741 ( -1.778 0.202 2.541) 3.108 4.628 ( 8.891 -5.353 0.535) 10.392 6.634 ( 4.508 -5.178 -0.819) 6.914 6.865 ( -1.134 1.867 0.539) 2.250 7.144 ( 1.835 3.450 -0.586) 3.951 7.673 ( -1.083 0.216 0.164) 1.116 8.914 ( -2.003 2.545 -0.874) 3.355 9.395 ( 0.315 1.138 2.766) 3.008 9.764 ( -2.081 2.621 -6.352) 7.180 10.050 ( -3.602 0.703 3.862) 5.327 10.326 ( -3.863 -1.604 -0.545) 4.218 10.574 ( 3.005 -3.114 0.878) 4.416 10.743 ( -0.411 0.027 -2.565) 2.598 10.888 ( -0.807 3.318 2.441) 4.198======================= Grid point 104 (78/126) =======================q-point: (-0.68 -0.12 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( -3.945 1.232 -6.783) 7.943 1.788 ( 6.102 6.458 -1.469) 9.005 2.180 ( -2.572 0.329 -4.029) 4.792 2.410 ( -0.726 2.461 3.786) 4.574 2.737 ( 1.252 -2.448 -4.757) 5.495 2.960 ( -6.287 7.111 0.356) 9.498 3.344 ( -1.357 1.738 3.375) 4.031 3.726 ( 0.817 -0.795 2.331) 2.595 4.654 ( 6.056 -7.395 -0.158) 9.560 6.636 ( 5.983 -4.924 -1.536) 7.900 6.862 ( -1.885 1.321 1.875) 2.969 7.104 ( -6.312 -2.680 -0.446) 6.872 7.708 ( 1.760 2.019 -0.588) 2.742 8.945 ( -1.173 2.980 -1.192) 3.417 9.342 ( -3.501 -1.834 1.780) 4.335 9.780 ( -1.197 2.625 -4.041) 4.966 10.086 ( -1.181 4.116 3.752) 5.694 10.271 ( 0.274 2.372 -0.512) 2.442 10.576 ( 2.234 -1.942 -0.190) 2.967 10.738 ( 0.137 -0.411 -0.532) 0.686 10.914 ( -1.382 1.455 0.630) 2.103======================= Grid point 105 (79/126) =======================q-point: ( 0.32 -0.12 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.454 ( -1.139 1.462 -4.363) 4.740 2.039 ( -8.977 -1.579 -2.645) 9.491 2.090 ( 8.326 5.072 0.678) 9.773 2.363 ( -5.047 -1.491 5.061) 7.301 2.733 ( 2.804 -1.595 -3.503) 4.761 3.012 ( -7.267 8.329 -0.911) 11.091 3.356 ( -0.605 1.009 4.659) 4.805 3.775 ( 2.560 2.645 -0.297) 3.693 4.597 ( 4.113 -7.154 -1.379) 8.366 6.685 ( 5.888 -2.431 -1.927) 6.655 6.810 ( -6.173 -2.154 1.053) 6.622 6.915 ( -2.699 -0.166 1.184) 2.953 7.764 ( 1.291 -0.463 -1.174) 1.806 8.956 ( -1.861 1.204 -1.254) 2.546 9.269 ( -0.443 -0.657 2.393) 2.521 9.761 ( -4.240 0.935 -2.447) 4.983 10.184 ( 1.696 5.680 2.162) 6.309 10.380 ( 1.134 3.744 -0.647) 3.965 10.580 ( 2.966 -2.889 -0.431) 4.163 10.717 ( -2.667 0.756 0.827) 2.893 10.915 ( 1.549 -0.900 -0.808) 1.965======================= Grid point 110 (80/126) =======================q-point: (-0.47 -0.13 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( -0.020 -1.905 -10.248) 10.424 1.926 ( -1.799 -6.987 -6.684) 9.835 2.162 ( 0.486 -1.102 1.602) 2.004 2.381 ( -0.358 -1.425 -3.329) 3.639 2.669 ( 2.481 -0.735 3.180) 4.100 3.038 ( -1.190 -5.254 -9.659) 11.060 3.480 ( -0.589 3.211 0.185) 3.270 3.760 ( 1.357 -1.220 3.378) 3.839 4.485 ( -0.772 -0.553 5.321) 5.405 6.512 ( 0.344 -4.897 -1.061) 5.022 6.939 ( -1.225 7.112 -0.233) 7.221 7.033 ( 1.349 5.320 1.243) 5.627 7.723 ( -0.248 -0.271 -0.119) 0.386 8.982 ( -0.964 2.533 -1.326) 3.017 9.336 ( 1.991 1.511 0.756) 2.611 9.745 ( -1.375 1.637 -5.168) 5.593 10.214 ( -0.654 -2.995 1.598) 3.457 10.393 ( -0.138 -3.012 0.101) 3.017 10.496 ( 1.393 -2.312 2.358) 3.584 10.720 ( -0.677 -2.418 -1.910) 3.155 10.968 ( 0.329 6.108 2.069) 6.458======================= Grid point 111 (81/126) =======================q-point: (-0.47 -0.13 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 1.193 2.894 -16.328) 16.625 1.652 ( -6.605 -9.144 -10.946) 15.718 2.111 ( 1.901 -2.243 0.164) 2.945 2.418 ( 2.182 1.563 0.649) 2.762 2.650 ( -1.403 -4.605 -3.722) 6.085 2.915 ( 5.132 -6.691 -11.148) 13.978 3.516 ( -3.799 4.451 4.557) 7.417 3.762 ( 1.328 -1.408 2.015) 2.794 4.504 ( 3.090 -1.231 8.744) 9.355 6.456 ( 1.701 -3.017 0.244) 3.472 7.025 ( -3.673 5.785 0.392) 6.864 7.166 ( 1.420 3.227 -0.438) 3.553 7.716 ( -0.927 0.689 1.137) 1.621 9.000 ( -2.362 3.113 -1.445) 4.166 9.440 ( 1.786 2.813 -0.295) 3.345 9.694 ( -3.181 -0.745 -7.165) 7.875 10.179 ( 0.224 1.784 1.058) 2.087 10.300 ( -0.037 -4.961 2.045) 5.366 10.486 ( 1.745 -2.841 2.494) 4.163 10.656 ( 0.833 -2.643 -2.205) 3.541 11.082 ( -2.576 5.940 2.331) 6.882======================= Grid point 112 (82/126) =======================q-point: (-0.47 -0.13 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.311 ( -2.617 -1.098 -16.227) 16.473 1.671 ( 9.894 6.445 -9.006) 14.850 2.131 ( 2.976 -1.444 -1.066) 3.475 2.430 ( -1.672 -3.630 -6.092) 7.286 2.573 ( 2.352 1.438 0.672) 2.838 2.951 ( 7.601 -4.033 -9.774) 13.022 3.520 ( -3.760 3.539 3.801) 6.412 3.749 ( 0.154 -1.231 3.448) 3.665 4.514 ( 1.916 -3.069 8.211) 8.973 6.453 ( 2.718 -1.654 0.150) 3.185 7.028 ( -5.179 3.607 0.811) 6.363 7.161 ( -3.962 -1.344 0.044) 4.184 7.717 ( -0.520 0.893 0.230) 1.058 9.017 ( -2.140 2.442 -1.451) 3.556 9.394 ( -4.704 -1.420 -1.284) 5.078 9.728 ( 1.900 2.868 -5.722) 6.677 10.209 ( 0.235 -3.182 2.738) 4.205 10.285 ( 2.780 4.036 0.360) 4.914 10.461 ( 2.686 -2.992 1.964) 4.475 10.670 ( 3.235 -0.768 -1.529) 3.660 11.076 ( -6.316 2.575 1.926) 7.088======================= Grid point 116 (83/126) =======================q-point: ( 0.53 -0.13 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.495 ( -6.347 2.915 -0.194) 6.987 1.664 ( -5.462 7.078 -1.945) 9.149 2.048 ( 4.012 -3.574 -0.835) 5.437 2.327 ( 4.252 -2.501 2.983) 5.765 2.580 ( 0.400 2.780 4.186) 5.041 2.837 ( 1.336 -4.126 2.869) 5.200 3.478 ( 0.685 -3.823 -2.503) 4.621 3.671 ( 2.360 -0.194 2.677) 3.574 4.821 ( -3.392 3.363 -2.549) 5.414 6.692 ( -4.523 7.080 1.473) 8.530 6.910 ( -2.455 -0.936 -1.234) 2.902 7.099 ( 1.213 -1.733 1.086) 2.378 7.694 ( 2.305 -0.491 -2.496) 3.433 8.881 ( 0.751 -1.421 -0.231) 1.624 9.424 ( 1.144 1.313 1.093) 2.056 9.564 ( -1.758 -0.209 3.129) 3.595 10.070 ( 2.632 -5.135 0.443) 5.787 10.285 ( 3.184 -2.327 -2.385) 4.609 10.541 ( 0.087 0.579 1.584) 1.689 10.766 ( -1.970 1.488 -0.889) 2.624 10.923 ( 2.656 -1.510 -1.071) 3.238======================= Grid point 119 (84/126) =======================q-point: (-0.26 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( -0.148 4.347 -23.835) 24.228 1.231 ( 0.048 -14.083 -18.773) 23.468 1.682 ( 0.083 -17.763 -22.016) 28.288 2.410 ( 0.902 2.736 -0.308) 2.897 2.496 ( -1.755 -1.838 -3.137) 4.037 2.559 ( 0.917 -5.488 -0.705) 5.609 3.733 ( 0.338 4.783 3.736) 6.079 3.799 ( -0.354 -1.328 4.048) 4.275 4.686 ( -0.037 2.283 8.628) 8.925 6.442 ( 0.026 0.181 1.032) 1.048 7.175 ( 0.700 4.168 -0.261) 4.235 7.213 ( -0.935 0.943 1.098) 1.723 7.792 ( 0.278 4.270 1.208) 4.447 9.050 ( -0.171 1.796 -1.425) 2.299 9.445 ( 1.192 6.457 -4.902) 8.194 9.588 ( -1.305 -2.371 -5.788) 6.390 10.092 ( 0.017 -10.452 4.647) 11.439 10.329 ( -0.364 2.956 -0.973) 3.133 10.464 ( 0.965 -0.951 1.808) 2.259 10.545 ( -0.517 -5.285 0.485) 5.333 11.276 ( 0.106 6.021 1.402) 6.183======================= Grid point 123 (85/126) =======================q-point: (-0.26 -0.14 0.59)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.529 ( 1.013 4.616 -4.465) 6.501 1.831 ( 7.026 0.041 4.188) 8.180 1.959 ( -4.830 -6.579 1.781) 8.354 2.271 ( -1.730 -2.402 -1.129) 3.169 2.646 ( 2.913 -1.967 -1.582) 3.855 2.777 ( -1.501 -1.841 -2.331) 3.328 3.406 ( -2.577 -1.425 -1.196) 3.178 3.674 ( 0.326 -2.372 0.987) 2.590 4.866 ( 0.941 4.894 1.238) 5.135 6.822 ( 3.408 3.460 -0.129) 4.858 6.909 ( 2.703 4.885 0.335) 5.593 7.041 ( -3.717 1.620 -2.005) 4.523 7.676 ( -1.183 -3.652 2.633) 4.655 8.868 ( 0.075 -0.314 0.565) 0.651 9.418 ( -1.348 0.753 -2.731) 3.137 9.591 ( 2.294 0.072 0.040) 2.296 10.008 ( -0.924 -4.957 -0.933) 5.128 10.233 ( -2.398 -3.906 0.825) 4.657 10.553 ( 0.531 -0.870 -0.614) 1.190 10.785 ( 0.468 2.006 0.416) 2.101 10.897 ( -1.006 -1.475 1.092) 2.093======================= Grid point 124 (86/126) =======================q-point: ( 0.74 -0.14 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.642 ( -3.499 4.715 -4.663) 7.497 1.714 ( 1.722 -0.159 -2.467) 3.013 1.894 ( 1.132 -5.641 1.082) 5.854 2.268 ( 2.009 -0.700 2.378) 3.190 2.667 ( -0.431 -1.004 2.439) 2.673 2.732 ( 2.522 -1.117 -2.789) 3.922 3.366 ( 0.826 0.040 -1.525) 1.735 3.649 ( 1.022 -1.481 3.004) 3.502 4.929 ( -2.012 1.918 0.053) 2.780 6.886 ( -3.232 2.110 -0.587) 3.904 6.958 ( -0.390 0.703 -1.417) 1.629 7.099 ( -0.182 1.690 1.772) 2.455 7.593 ( 1.320 -1.981 0.703) 2.482 8.868 ( -0.301 0.006 0.275) 0.407 9.424 ( 0.002 0.646 -2.023) 2.124 9.613 ( 0.518 -0.769 0.742) 1.187 9.933 ( 1.668 -2.191 -0.568) 2.811 10.163 ( 1.877 -1.167 0.399) 2.246 10.552 ( 0.440 -0.306 0.267) 0.599 10.807 ( -0.749 0.601 -0.280) 1.000 10.872 ( 0.043 -0.314 0.208) 0.379======================= Grid point 125 (87/126) =======================q-point: (-0.26 -0.14 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.589 ( -4.115 -0.956 -0.213) 4.230 1.770 ( 0.287 -6.447 -0.310) 6.461 1.948 ( 6.342 6.698 -0.988) 9.277 2.277 ( 1.634 -0.305 1.034) 1.958 2.597 ( -1.437 -2.091 -3.908) 4.659 2.817 ( 4.668 0.630 -0.588) 4.747 3.446 ( 3.675 2.388 1.838) 4.752 3.651 ( 0.927 -0.408 -0.619) 1.187 4.864 ( -4.967 -0.780 0.936) 5.114 6.769 ( -6.022 -2.914 -2.245) 7.056 6.976 ( -0.955 -2.739 1.393) 3.218 7.048 ( -1.988 2.783 0.787) 3.510 7.653 ( 2.372 1.493 0.880) 2.938 8.868 ( 0.515 0.543 -0.113) 0.756 9.416 ( -0.962 -0.564 -0.699) 1.316 9.593 ( -0.062 -0.939 -1.344) 1.640 10.021 ( 6.517 2.006 -1.075) 6.903 10.237 ( 3.732 1.273 2.313) 4.572 10.552 ( 0.556 -0.936 -0.404) 1.161 10.787 ( -1.881 -0.048 -0.105) 1.885 10.883 ( 0.615 1.078 0.247) 1.265======================= Grid point 138 (88/126) =======================q-point: ( 0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.368 ( 5.689 13.515 -0.000) 14.664 1.457 ( -1.643 18.738 -0.000) 18.810 1.900 ( -3.770 11.456 -0.000) 12.060 2.307 ( -0.902 1.284 -0.000) 1.569 2.591 ( 1.871 8.249 -0.000) 8.458 2.724 ( -1.471 2.531 -0.000) 2.928 3.498 ( -0.412 -6.671 0.000) 6.683 3.891 ( 1.548 0.144 0.000) 1.554 4.701 ( -0.272 -2.797 0.000) 2.810 6.483 ( -1.133 2.984 -0.000) 3.192 6.929 ( 0.176 -4.817 0.000) 4.820 7.087 ( 3.467 -7.289 0.000) 8.072 7.720 ( -3.088 1.797 -0.000) 3.573 8.973 ( 0.003 -1.439 0.000) 1.439 9.257 ( 0.218 -0.691 0.000) 0.725 9.625 ( 0.811 3.596 -0.000) 3.687 10.311 ( 5.328 3.752 0.000) 6.517 10.378 ( -1.810 -1.236 -0.000) 2.192 10.564 ( -1.001 3.039 -0.000) 3.200 10.704 ( -1.846 -3.461 0.000) 3.923 11.025 ( -0.959 -3.129 0.000) 3.272======================= Grid point 139 (89/126) =======================q-point: ( 0.17 -0.17 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( -0.252 -0.687 0.000) 0.731 1.745 ( 0.675 12.937 -0.000) 12.955 2.105 ( 1.526 5.102 -0.000) 5.325 2.302 ( 3.549 0.877 0.000) 3.656 2.614 ( -8.133 -2.125 -0.000) 8.406 2.864 ( -2.585 11.898 -0.000) 12.175 3.424 ( 2.544 -1.698 0.000) 3.058 3.847 ( -5.630 -0.075 -0.000) 5.631 4.674 ( 5.452 -4.792 0.000) 7.259 6.557 ( 0.750 4.767 -0.000) 4.826 6.910 ( 3.501 -0.863 0.000) 3.606 6.998 ( 2.296 -5.993 0.000) 6.418 7.708 ( -0.862 0.411 -0.000) 0.955 8.928 ( -2.043 -0.696 -0.000) 2.159 9.282 ( 2.348 0.242 0.000) 2.360 9.681 ( -2.005 4.005 -0.000) 4.479 10.263 ( -6.644 -2.096 -0.000) 6.967 10.490 ( -4.112 -2.108 -0.000) 4.621 10.527 ( 5.925 4.318 0.000) 7.331 10.662 ( -0.654 0.041 -0.000) 0.655 10.929 ( -1.098 -3.723 0.000) 3.881======================= Grid point 140 (90/126) =======================q-point: ( 0.17 -0.17 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.512 ( -1.850 0.602 -0.000) 1.946 1.972 ( -6.978 -0.728 -0.000) 7.016 2.006 ( -1.044 3.821 -0.000) 3.961 2.322 ( -4.337 -0.371 -0.000) 4.353 2.590 ( 4.934 4.252 0.000) 6.513 2.898 ( -8.677 5.225 -0.000) 10.129 3.484 ( 2.358 -1.717 0.000) 2.917 3.711 ( -5.223 0.249 -0.000) 5.229 4.727 ( 8.117 -4.166 0.000) 9.124 6.670 ( 2.756 1.948 0.000) 3.375 6.907 ( 2.615 -5.540 0.000) 6.127 7.062 ( 3.674 4.624 -0.000) 5.905 7.683 ( -1.143 -0.974 -0.000) 1.502 8.885 ( -1.884 0.994 -0.000) 2.130 9.339 ( 1.357 0.833 0.000) 1.592 9.737 ( -1.864 5.782 -0.000) 6.075 10.046 ( -7.061 -3.592 -0.000) 7.922 10.365 ( -4.866 -1.497 -0.000) 5.091 10.628 ( 0.157 -2.161 0.000) 2.167 10.707 ( 1.649 4.784 -0.000) 5.060 10.856 ( 0.345 -2.202 0.000) 2.229======================= Grid point 141 (91/126) =======================q-point: ( 0.17 0.83 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.511 ( -5.232 2.269 -0.000) 5.703 1.717 ( -1.549 0.659 -0.000) 1.683 2.159 ( -2.749 7.002 -0.000) 7.523 2.312 ( 0.699 1.701 -0.000) 1.839 2.731 ( 0.208 3.767 -0.000) 3.773 2.842 ( -4.913 4.557 -0.000) 6.701 3.359 ( -5.320 -3.681 -0.000) 6.469 3.710 ( 2.358 -0.512 0.000) 2.413 4.789 ( 6.266 -5.024 0.000) 8.031 6.744 ( 5.392 -2.520 0.000) 5.952 6.845 ( -0.013 -2.810 0.000) 2.811 7.149 ( -2.420 -0.713 -0.000) 2.523 7.669 ( 0.758 1.954 -0.000) 2.096 8.903 ( -0.080 2.360 -0.000) 2.361 9.336 ( -2.351 -0.425 -0.000) 2.389 9.781 ( -3.784 2.912 -0.000) 4.775 9.957 ( -0.405 3.222 -0.000) 3.247 10.252 ( -3.229 0.234 -0.000) 3.237 10.598 ( -0.439 -0.266 -0.000) 0.513 10.761 ( 0.299 -0.789 0.000) 0.844 10.874 ( 1.321 1.436 -0.000) 1.951======================= Grid point 143 (92/126) =======================q-point: ( 0.17 -0.17 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.433 ( -4.360 2.848 -0.000) 5.208 1.939 ( 8.070 8.285 -0.000) 11.566 2.134 ( -6.773 -0.113 -0.000) 6.774 2.339 ( -1.475 -1.301 -0.000) 1.967 2.780 ( -1.769 2.498 -0.000) 3.061 2.846 ( -5.986 6.420 -0.000) 8.778 3.269 ( 0.136 1.067 -0.000) 1.075 3.737 ( 1.072 0.418 0.000) 1.151 4.765 ( 3.748 -6.900 0.000) 7.852 6.767 ( 3.488 -3.682 0.000) 5.072 6.837 ( 2.946 -1.179 0.000) 3.173 6.949 ( -8.581 -4.626 -0.000) 9.748 7.766 ( 2.570 1.897 0.000) 3.194 8.939 ( -1.142 1.799 -0.000) 2.131 9.265 ( -1.107 -1.579 0.000) 1.928 9.755 ( -4.893 2.324 -0.000) 5.417 10.036 ( 0.384 5.287 -0.000) 5.301 10.304 ( 1.887 4.447 -0.000) 4.830 10.599 ( -0.494 1.296 -0.000) 1.387 10.730 ( 0.133 -2.547 0.000) 2.550 10.927 ( 1.789 0.689 0.000) 1.917======================= Grid point 144 (93/126) =======================q-point: ( 0.17 -0.17 -0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.434 ( -4.713 4.793 -0.000) 6.722 1.873 ( -12.980 -5.240 -0.000) 13.998 2.154 ( -4.160 -5.442 0.000) 6.850 2.246 ( 6.514 1.379 0.000) 6.659 2.774 ( -3.247 0.934 -0.000) 3.379 2.789 ( -12.839 5.407 -0.000) 13.931 3.367 ( 5.110 1.771 0.000) 5.408 3.805 ( 0.238 5.014 -0.000) 5.019 4.700 ( 3.587 -5.845 0.000) 6.858 6.645 ( -7.468 -4.396 -0.000) 8.666 6.815 ( 4.478 0.205 0.000) 4.483 6.932 ( 4.862 0.159 0.000) 4.864 7.795 ( 0.251 -1.938 0.000) 1.954 8.946 ( -0.375 1.164 -0.000) 1.223 9.246 ( 1.100 -0.890 0.000) 1.415 9.684 ( -5.136 1.622 -0.000) 5.386 10.190 ( 0.618 7.505 -0.000) 7.530 10.397 ( -0.019 1.437 -0.000) 1.437 10.630 ( -1.777 2.762 -0.000) 3.284 10.671 ( 2.431 -4.476 0.000) 5.094 10.978 ( 2.849 -0.321 0.000) 2.867======================= Grid point 148 (94/126) =======================q-point: ( 0.38 -0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.472 ( 0.338 1.207 -6.987) 7.099 2.012 ( -1.431 6.721 1.584) 7.052 2.142 ( 0.202 -3.828 -0.328) 3.847 2.359 ( 1.586 5.439 5.175) 7.673 2.676 ( -4.230 -3.595 -1.367) 5.717 3.120 ( 1.506 7.259 -1.608) 7.586 3.372 ( 1.133 0.501 3.567) 3.776 3.831 ( 1.781 -3.116 -2.375) 4.304 4.498 ( -1.437 -5.030 -0.266) 5.238 6.649 ( -1.168 -3.101 -1.208) 3.527 6.793 ( 0.669 4.463 0.258) 4.520 6.936 ( 2.071 1.960 0.658) 2.926 7.740 ( -1.675 -0.452 -0.480) 1.800 8.961 ( -0.839 1.799 -1.094) 2.267 9.278 ( 1.574 0.584 2.350) 2.888 9.762 ( -0.799 4.056 -2.611) 4.890 10.272 ( 1.596 -3.657 0.081) 3.991 10.436 ( 1.613 -0.737 -0.108) 1.777 10.512 ( -1.998 -2.596 0.619) 3.334 10.743 ( 0.944 3.329 0.347) 3.477 10.885 ( -1.762 -1.699 -0.208) 2.457======================= Grid point 149 (95/126) =======================q-point: (-0.62 -0.18 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.508 ( -1.165 3.739 -9.679) 10.441 1.967 ( -6.058 -6.362 -5.018) 10.117 2.114 ( 0.091 2.316 0.865) 2.473 2.389 ( -1.879 -0.458 -0.051) 1.934 2.644 ( 2.906 2.511 4.246) 5.725 3.152 ( -4.602 1.754 -3.877) 6.268 3.392 ( -0.829 -0.635 2.383) 2.602 3.781 ( -1.034 -1.922 -0.770) 2.314 4.453 ( 7.200 -5.466 2.808) 9.466 6.562 ( 2.593 -5.896 -0.896) 6.503 6.901 ( -2.329 5.791 0.039) 6.242 7.082 ( 3.902 4.958 0.192) 6.312 7.699 ( -1.411 -0.314 0.243) 1.466 8.967 ( -2.962 2.891 -1.319) 4.344 9.359 ( 2.738 2.390 2.221) 4.259 9.810 ( -2.222 3.300 -5.651) 6.911 10.139 ( -4.689 -2.691 2.396) 5.913 10.380 ( -1.123 -3.085 -1.069) 3.452 10.498 ( 3.563 -3.507 2.291) 5.499 10.755 ( -0.380 -1.952 -2.618) 3.288 10.910 ( -1.210 5.862 2.586) 6.520======================= Grid point 150 (96/126) =======================q-point: (-0.62 -0.18 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.574 ( -4.699 4.084 -11.921) 13.448 1.719 ( -0.386 -0.791 -3.460) 3.570 2.182 ( 2.048 0.426 -3.377) 3.973 2.408 ( 0.559 2.470 3.447) 4.277 2.710 ( 1.488 -2.033 -2.414) 3.489 3.080 ( -4.981 2.412 -2.729) 6.171 3.364 ( -0.985 1.749 1.898) 2.763 3.723 ( -0.627 -1.944 3.953) 4.450 4.505 ( 8.470 -6.736 2.496) 11.106 6.526 ( 4.663 -4.838 -0.828) 6.770 6.926 ( -4.141 3.707 1.166) 5.678 7.185 ( -1.521 0.583 -0.730) 1.785 7.688 ( 0.108 1.125 0.277) 1.164 8.979 ( -2.337 3.761 -1.437) 4.655 9.411 ( -2.476 0.214 1.662) 2.990 9.794 ( -1.013 1.026 -5.831) 6.007 10.111 ( -1.235 4.642 3.685) 6.054 10.287 ( -1.345 -2.050 -0.748) 2.563 10.503 ( 4.476 -3.916 1.503) 6.134 10.726 ( 1.072 -1.240 -2.008) 2.592 10.970 ( -3.624 4.084 1.819) 5.755======================= Grid point 151 (97/126) =======================q-point: (-0.62 -0.18 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.501 ( -3.726 1.399 -8.668) 9.538 1.928 ( 7.327 6.169 -1.368) 9.675 2.168 ( -3.265 -0.998 -2.777) 4.401 2.441 ( -2.399 0.612 3.730) 4.477 2.665 ( 3.305 -4.008 -4.810) 7.080 3.100 ( -2.053 6.039 -2.104) 6.716 3.401 ( -3.037 3.020 4.458) 6.181 3.712 ( 3.197 0.090 1.216) 3.421 4.499 ( 5.653 -7.370 1.338) 9.384 6.558 ( 6.104 -2.623 -1.228) 6.756 6.904 ( -4.478 2.723 1.326) 5.406 7.044 ( -7.633 -3.069 -0.106) 8.228 7.733 ( 1.596 0.383 -0.441) 1.700 9.001 ( -2.438 2.160 -1.499) 3.586 9.307 ( -3.439 -1.261 1.237) 3.866 9.828 ( -1.896 1.821 -3.588) 4.448 10.153 ( 0.600 2.746 2.274) 3.615 10.341 ( 2.584 3.882 -0.007) 4.663 10.512 ( 4.144 -4.124 0.446) 5.864 10.742 ( 0.716 0.649 -0.668) 1.175 10.933 ( -3.748 0.415 0.764) 3.848======================= Grid point 157 (98/126) =======================q-point: (-0.41 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( 0.129 1.968 -17.644) 17.754 1.762 ( -0.655 -9.530 -9.703) 13.616 2.088 ( -1.007 -5.501 -1.496) 5.790 2.388 ( 0.146 2.136 -2.860) 3.572 2.628 ( 3.169 -3.250 1.526) 4.789 2.877 ( -2.018 -9.823 -14.452) 17.591 3.564 ( -0.047 4.764 2.008) 5.170 3.736 ( 0.498 -1.303 5.123) 5.310 4.476 ( -0.421 -0.443 9.664) 9.683 6.438 ( 0.121 -2.432 0.613) 2.510 7.077 ( -0.153 6.258 -0.650) 6.294 7.136 ( 0.197 4.361 1.149) 4.514 7.727 ( -0.007 0.745 0.624) 0.972 9.036 ( -0.734 2.718 -1.918) 3.407 9.395 ( 1.671 4.648 -1.132) 5.067 9.752 ( -1.206 -1.073 -6.447) 6.646 10.167 ( -0.188 -2.749 1.634) 3.203 10.316 ( -1.065 -3.356 1.227) 3.728 10.449 ( 1.763 -2.025 2.648) 3.771 10.655 ( -0.586 -3.977 -1.686) 4.359 11.106 ( 0.250 7.043 2.152) 7.369======================= Grid point 158 (99/126) =======================q-point: (-0.41 -0.19 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.403 ( -3.312 2.006 -19.674) 20.052 1.505 ( 3.441 -1.706 -13.210) 13.757 2.044 ( 5.074 -4.608 -2.608) 7.334 2.454 ( 0.180 1.526 -2.307) 2.772 2.552 ( -0.901 -3.613 -3.972) 5.445 2.775 ( 8.478 -6.439 -12.562) 16.466 3.604 ( -3.980 3.830 5.130) 7.538 3.731 ( 1.466 -1.572 3.616) 4.207 4.479 ( 1.361 -1.106 11.884) 12.013 6.418 ( 0.918 -0.983 1.620) 2.106 7.126 ( -4.167 4.048 0.592) 5.840 7.205 ( -0.546 0.663 -0.323) 0.917 7.737 ( -1.230 1.189 1.645) 2.373 9.060 ( -2.000 2.516 -1.992) 3.781 9.499 ( -4.542 2.450 -2.245) 5.628 9.690 ( 0.721 1.087 -6.738) 6.863 10.127 ( 6.924 -7.178 1.308) 10.058 10.287 ( -2.233 3.878 1.377) 4.682 10.432 ( 0.344 -2.412 2.570) 3.542 10.600 ( 3.362 -2.675 -1.841) 4.674 11.187 ( -4.208 4.040 2.521) 6.355======================= Grid point 166 (100/126) =======================q-point: (-0.20 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( 0.000 0.000 -22.958) 22.958 1.056 ( 0.000 0.000 -22.958) 22.958 1.431 ( 0.000 0.000 -31.900) 31.900 2.461 ( -0.000 -0.000 0.232) 0.232 2.479 ( 0.000 0.000 -1.360) 1.360 2.479 ( 0.000 0.000 -1.360) 1.360 3.783 ( -0.000 -0.000 4.163) 4.163 3.783 ( -0.000 -0.000 4.163) 4.163 4.715 ( -0.000 -0.000 10.896) 10.896 6.446 ( -0.000 -0.000 1.267) 1.267 7.218 ( -0.000 -0.000 0.084) 0.084 7.218 ( -0.000 -0.000 0.084) 0.084 7.851 ( -0.000 -0.000 4.436) 4.436 9.071 ( 0.000 0.000 -1.627) 1.627 9.560 ( 0.000 0.000 -6.122) 6.122 9.560 ( 0.000 0.000 -6.122) 6.122 9.920 ( -0.000 -0.000 3.634) 3.634 10.399 ( 0.000 0.000 -3.933) 3.933 10.455 ( -0.000 -0.000 2.032) 2.032 10.455 ( -0.000 -0.000 2.032) 2.032 11.345 ( -0.000 -0.000 2.856) 2.856======================= Grid point 170 (101/126) =======================q-point: (-0.20 -0.20 0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 1.308 4.655 -4.577) 6.658 1.760 ( -2.343 -3.552 0.819) 4.333 1.875 ( -0.311 -3.783 -0.896) 3.900 2.253 ( -0.482 0.533 1.626) 1.778 2.637 ( 2.396 1.123 -0.943) 2.809 2.743 ( -2.625 -1.526 -1.270) 3.291 3.380 ( -2.245 -1.119 -0.535) 2.564 3.641 ( -0.107 -0.729 2.363) 2.475 4.932 ( 1.664 1.588 0.363) 2.328 6.880 ( 4.127 2.080 -1.183) 4.771 6.970 ( -1.234 0.503 -0.405) 1.393 7.086 ( 1.494 2.537 0.635) 3.012 7.603 ( -2.053 -2.802 1.619) 3.833 8.868 ( 0.232 0.097 0.235) 0.345 9.426 ( 0.109 0.228 -1.787) 1.805 9.601 ( 0.475 0.579 -0.517) 0.910 9.933 ( -1.918 -2.066 -0.526) 2.868 10.170 ( -2.369 -1.913 1.050) 3.221 10.547 ( 0.030 0.086 -0.148) 0.174 10.810 ( 0.446 0.434 -0.052) 0.624 10.874 ( -0.222 -0.610 0.444) 0.787======================= Grid point 184 (102/126) =======================q-point: ( 0.22 -0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.522 ( 3.538 2.609 0.000) 4.396 1.783 ( -3.634 13.486 -0.000) 13.967 2.071 ( -0.650 8.596 -0.000) 8.620 2.272 ( 0.698 -4.071 0.000) 4.130 2.743 ( -4.048 -0.637 -0.000) 4.098 2.869 ( 2.019 15.486 -0.000) 15.617 3.394 ( 1.000 -3.816 0.000) 3.945 3.888 ( 1.843 -0.676 0.000) 1.963 4.621 ( -0.972 -5.048 0.000) 5.141 6.575 ( -2.353 5.997 -0.000) 6.442 6.846 ( 2.629 -4.087 0.000) 4.859 6.953 ( 1.837 -4.833 0.000) 5.170 7.745 ( -2.562 0.644 -0.000) 2.642 8.955 ( -0.458 -0.133 -0.000) 0.477 9.247 ( 0.993 -0.270 0.000) 1.029 9.701 ( -0.005 4.067 -0.000) 4.067 10.333 ( 3.619 -2.011 0.000) 4.140 10.404 ( 1.792 3.418 -0.000) 3.859 10.577 ( -4.553 -2.838 -0.000) 5.365 10.669 ( 0.752 1.617 -0.000) 1.783 10.957 ( -1.486 -3.595 0.000) 3.890======================= Grid point 185 (103/126) =======================q-point: ( 0.22 -0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.549 ( -1.404 1.013 -0.000) 1.731 1.966 ( 0.503 9.016 -0.000) 9.030 2.117 ( -3.988 -3.121 -0.000) 5.064 2.368 ( 3.073 3.838 -0.000) 4.917 2.566 ( -5.033 -1.620 -0.000) 5.287 3.062 ( -6.794 7.584 -0.000) 10.182 3.404 ( 4.236 -0.932 0.000) 4.337 3.834 ( -4.884 -1.285 -0.000) 5.050 4.562 ( 7.079 -6.232 0.000) 9.432 6.641 ( 0.067 1.423 -0.000) 1.425 6.843 ( 3.313 -2.194 0.000) 3.973 6.989 ( 3.457 3.337 0.000) 4.804 7.708 ( -1.510 -0.395 -0.000) 1.561 8.934 ( -2.630 1.408 -0.000) 2.983 9.296 ( 2.565 1.174 0.000) 2.821 9.771 ( -1.413 4.983 -0.000) 5.179 10.197 ( -7.127 -4.297 -0.000) 8.322 10.445 ( -2.898 -2.110 -0.000) 3.585 10.544 ( 5.929 -2.473 0.000) 6.424 10.734 ( -1.803 6.482 -0.000) 6.728 10.856 ( -0.623 -3.505 0.000) 3.560======================= Grid point 186 (104/126) =======================q-point: (-0.78 -0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.580 ( -2.168 5.814 -0.000) 6.205 1.843 ( -9.320 -6.537 -0.000) 11.384 2.160 ( 2.093 6.475 -0.000) 6.805 2.329 ( -2.300 0.608 -0.000) 2.379 2.671 ( 4.391 3.615 0.000) 5.688 3.000 ( -9.266 5.088 -0.000) 10.571 3.425 ( 0.186 -3.774 0.000) 3.779 3.703 ( -2.910 -1.148 -0.000) 3.128 4.625 ( 9.758 -6.025 0.000) 11.468 6.643 ( 4.398 -4.573 0.000) 6.344 6.859 ( -1.418 1.095 -0.000) 1.792 7.149 ( 2.171 3.578 -0.000) 4.185 7.673 ( -0.899 0.056 -0.000) 0.901 8.925 ( -2.156 2.925 -0.000) 3.633 9.363 ( 0.164 1.418 -0.000) 1.428 9.847 ( -2.443 4.064 -0.000) 4.742 9.992 ( -3.810 -0.565 -0.000) 3.852 10.333 ( -4.230 -1.691 -0.000) 4.555 10.563 ( 3.829 -3.588 0.000) 5.248 10.778 ( -1.466 -0.241 -0.000) 1.486 10.856 ( 0.164 3.794 -0.000) 3.798======================= Grid point 188 (105/126) =======================q-point: ( 0.22 0.78 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.550 ( -7.329 1.949 -0.000) 7.584 1.806 ( 4.884 6.850 -0.000) 8.413 2.236 ( -2.968 0.706 -0.000) 3.051 2.350 ( 0.231 1.852 -0.000) 1.867 2.776 ( 1.684 -0.111 0.000) 1.687 2.964 ( -6.044 7.521 -0.000) 9.649 3.313 ( -3.661 -0.174 -0.000) 3.665 3.693 ( 2.720 -0.833 0.000) 2.845 4.659 ( 6.961 -7.775 0.000) 10.435 6.654 ( 6.328 -4.997 0.000) 8.063 6.841 ( -2.301 1.484 -0.000) 2.738 7.110 ( -6.604 -2.848 -0.000) 7.192 7.714 ( 2.291 1.984 0.000) 3.030 8.960 ( -1.180 3.124 -0.000) 3.339 9.320 ( -3.808 -1.250 -0.000) 4.008 9.826 ( -2.226 2.092 -0.000) 3.055 10.043 ( -0.962 4.545 -0.000) 4.646 10.277 ( 0.363 2.374 -0.000) 2.401 10.577 ( 2.987 -2.096 0.000) 3.649 10.744 ( -1.104 -0.497 -0.000) 1.211 10.908 ( -0.361 1.530 -0.000) 1.572======================= Grid point 190 (106/126) =======================q-point: ( 0.22 -0.22 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.501 ( -3.313 3.356 -0.000) 4.716 2.081 ( 5.794 3.720 0.000) 6.885 2.092 ( -6.803 -1.535 -0.000) 6.974 2.280 ( -5.969 -3.346 -0.000) 6.843 2.772 ( 1.752 -1.965 0.000) 2.633 3.029 ( -8.722 8.973 -0.000) 12.514 3.300 ( 1.074 1.457 -0.000) 1.810 3.776 ( 2.698 3.606 -0.000) 4.503 4.614 ( 5.109 -7.540 0.000) 9.108 6.706 ( 6.291 -2.473 0.000) 6.759 6.799 ( -5.976 -1.968 -0.000) 6.292 6.902 ( -3.536 -0.045 -0.000) 3.536 7.776 ( 1.600 -0.778 0.000) 1.779 8.971 ( -2.005 1.154 -0.000) 2.313 9.242 ( -0.942 -0.555 -0.000) 1.093 9.786 ( -4.909 0.845 -0.000) 4.981 10.162 ( 2.004 6.838 -0.000) 7.125 10.387 ( 1.443 3.378 -0.000) 3.673 10.585 ( 3.275 -3.374 0.000) 4.702 10.708 ( -3.078 0.960 -0.000) 3.224 10.924 ( 2.040 -1.022 0.000) 2.281======================= Grid point 195 (107/126) =======================q-point: (-0.57 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.519 ( 0.232 3.600 -9.951) 10.585 2.006 ( 1.403 -5.283 -2.123) 5.864 2.142 ( -1.761 1.763 0.248) 2.504 2.436 ( -1.608 1.730 -0.816) 2.499 2.607 ( -0.511 -2.291 1.844) 2.985 3.180 ( 1.562 -0.829 -5.466) 5.745 3.423 ( -1.151 4.040 5.727) 7.103 3.752 ( 3.260 -4.349 -2.319) 5.909 4.394 ( -1.871 -5.296 3.594) 6.668 6.533 ( 0.147 -6.113 -0.935) 6.186 6.944 ( -0.680 8.048 -0.186) 8.079 7.011 ( 1.674 5.035 0.889) 5.380 7.725 ( -1.008 -0.822 -0.041) 1.301 9.014 ( -1.120 3.174 -1.701) 3.771 9.309 ( 1.641 2.783 1.615) 3.612 9.841 ( -0.593 3.305 -4.036) 5.250 10.193 ( 0.302 -3.407 0.563) 3.466 10.388 ( -0.076 -3.855 0.281) 3.866 10.455 ( 0.198 -3.183 1.717) 3.622 10.754 ( 0.386 -2.300 -1.382) 2.711 10.931 ( -0.662 5.869 1.527) 6.100======================= Grid point 196 (108/126) =======================q-point: (-0.57 -0.23 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( -0.029 5.553 -11.672) 12.926 1.819 ( -6.683 -7.258 -5.502) 11.297 2.125 ( 2.777 -1.638 -2.094) 3.844 2.407 ( -1.131 2.520 0.141) 2.766 2.665 ( 3.251 -0.567 1.429) 3.597 3.132 ( -0.259 -3.194 -9.634) 10.153 3.417 ( -4.437 3.233 5.212) 7.570 3.731 ( 0.816 -2.997 0.982) 3.258 4.342 ( 6.558 -5.493 6.904) 10.993 6.454 ( 2.484 -4.470 0.016) 5.114 7.018 ( -4.673 5.425 0.312) 7.167 7.171 ( 2.520 3.523 -0.130) 4.334 7.699 ( -0.915 0.317 0.593) 1.136 9.036 ( -2.967 3.668 -1.936) 5.100 9.424 ( 0.943 4.049 1.533) 4.431 9.837 ( -2.865 -0.781 -6.804) 7.423 10.139 ( -1.501 2.785 2.994) 4.356 10.289 ( 1.477 -5.733 -0.910) 5.990 10.432 ( 1.959 -2.944 2.807) 4.515 10.700 ( 1.170 -3.037 -1.967) 3.803 11.037 ( -2.609 6.046 1.976) 6.875======================= Grid point 197 (109/126) =======================q-point: (-0.57 -0.23 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.599 ( -5.580 0.002 -11.321) 12.621 1.796 ( 5.568 5.989 -4.156) 9.173 2.161 ( 3.673 -2.275 -2.205) 4.850 2.466 ( -0.512 3.152 1.974) 3.754 2.626 ( 0.438 -5.500 -4.850) 7.346 3.109 ( 1.180 0.781 -6.130) 6.291 3.453 ( -2.212 5.995 2.615) 6.904 3.670 ( 0.761 -2.919 4.252) 5.213 4.370 ( 6.930 -6.142 5.673) 10.860 6.452 ( 4.316 -2.477 -0.034) 4.976 7.007 ( -5.536 4.299 1.004) 7.081 7.170 ( -4.354 -1.988 -0.589) 4.823 7.709 ( 0.586 0.768 0.412) 1.050 9.052 ( -2.589 2.977 -1.822) 4.346 9.402 ( -5.717 -0.764 0.351) 5.778 9.829 ( 1.264 2.539 -4.201) 5.069 10.174 ( -2.182 0.060 1.031) 2.414 10.277 ( 3.954 1.945 0.136) 4.408 10.420 ( 4.120 -3.864 2.083) 6.020 10.702 ( 2.822 -1.007 -1.476) 3.340 11.038 ( -5.733 2.508 1.627) 6.466======================= Grid point 204 (110/126) =======================q-point: (-0.36 -0.24 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( 0.272 5.024 -19.043) 19.696 1.555 ( -0.448 -9.711 -13.555) 16.681 1.972 ( -0.067 -5.529 -6.748) 8.724 2.450 ( -0.646 3.730 -3.865) 5.410 2.555 ( 2.088 -3.372 -1.130) 4.124 2.685 ( -1.231 -8.275 -14.572) 16.803 3.653 ( 0.139 3.596 4.154) 5.496 3.707 ( -0.068 -1.358 5.092) 5.271 4.466 ( -0.072 -0.507 13.297) 13.307 6.409 ( 0.017 -0.657 2.214) 2.310 7.179 ( 0.227 3.651 -0.203) 3.664 7.199 ( -0.229 1.890 0.459) 1.959 7.752 ( 0.017 1.478 2.284) 2.720 9.086 ( -0.163 2.032 -2.147) 2.960 9.530 ( 0.757 8.740 -3.334) 9.385 9.715 ( -0.738 -2.015 -6.739) 7.073 10.028 ( 0.168 -10.488 1.639) 10.617 10.330 ( -1.071 3.966 1.051) 4.240 10.418 ( 1.334 -1.059 2.675) 3.171 10.563 ( -0.357 -5.023 -1.931) 5.393 11.231 ( 0.049 4.807 2.838) 5.583======================= Grid point 231 (111/126) =======================q-point: ( 0.28 -0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.551 ( 1.328 1.960 -0.000) 2.368 2.005 ( -4.021 8.577 -0.000) 9.473 2.151 ( 0.464 -4.414 0.000) 4.438 2.276 ( 3.659 7.886 -0.000) 8.694 2.696 ( -5.739 -3.928 -0.000) 6.955 3.137 ( 0.483 10.583 -0.000) 10.594 3.333 ( 2.522 -2.549 0.000) 3.586 3.856 ( 2.774 -2.541 0.000) 3.762 4.503 ( -2.039 -6.604 0.000) 6.911 6.662 ( -1.859 -2.278 0.000) 2.940 6.791 ( 1.358 3.837 -0.000) 4.070 6.929 ( 2.364 1.874 0.000) 3.017 7.745 ( -1.985 -0.630 -0.000) 2.082 8.974 ( -1.027 2.105 -0.000) 2.342 9.251 ( 1.529 0.849 0.000) 1.749 9.790 ( -0.435 4.740 -0.000) 4.760 10.272 ( 1.841 -3.950 0.000) 4.358 10.437 ( 2.513 -0.776 0.000) 2.630 10.506 ( -3.026 -3.295 0.000) 4.474 10.738 ( 1.208 4.292 -0.000) 4.459 10.889 ( -2.217 -2.620 0.000) 3.432======================= Grid point 232 (112/126) =======================q-point: (-0.72 -0.28 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.618 ( -1.466 5.388 -0.000) 5.584 2.001 ( -4.673 -6.431 0.000) 7.950 2.126 ( 0.428 5.192 -0.000) 5.210 2.394 ( -4.127 -0.613 -0.000) 4.172 2.582 ( 3.626 2.743 0.000) 4.546 3.182 ( -8.291 4.770 -0.000) 9.565 3.370 ( 4.153 -2.424 0.000) 4.808 3.793 ( -3.894 -2.776 -0.000) 4.782 4.425 ( 8.703 -7.375 0.000) 11.408 6.572 ( 2.598 -6.049 0.000) 6.584 6.901 ( -2.613 5.618 -0.000) 6.196 7.079 ( 4.369 5.056 -0.000) 6.682 7.697 ( -1.426 -0.491 -0.000) 1.508 8.983 ( -3.251 3.316 -0.000) 4.644 9.333 ( 2.383 2.589 -0.000) 3.518 9.877 ( -0.827 5.122 -0.000) 5.188 10.106 ( -6.452 -4.087 -0.000) 7.638 10.399 ( -1.619 -2.885 0.000) 3.308 10.468 ( 4.570 -4.335 0.000) 6.299 10.787 ( 0.578 -3.250 0.000) 3.301 10.878 ( -1.996 7.251 -0.000) 7.521======================= Grid point 234 (113/126) =======================q-point: ( 0.28 0.72 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.706 ( -5.658 3.925 -0.000) 6.886 1.752 ( -1.315 -0.213 -0.000) 1.332 2.236 ( 2.685 0.425 0.000) 2.718 2.356 ( -1.272 2.825 -0.000) 3.098 2.721 ( 3.647 0.658 0.000) 3.706 3.102 ( -7.642 4.761 -0.000) 9.003 3.367 ( -0.536 -0.683 0.000) 0.868 3.665 ( -1.008 -2.523 0.000) 2.716 4.483 ( 10.388 -8.057 0.000) 13.147 6.536 ( 5.114 -5.176 0.000) 7.277 6.913 ( -4.576 3.648 -0.000) 5.852 7.193 ( -1.398 0.632 -0.000) 1.534 7.685 ( 0.406 1.024 -0.000) 1.101 8.997 ( -2.582 4.023 -0.000) 4.781 9.389 ( -2.325 0.963 -0.000) 2.516 9.865 ( -2.337 -0.621 -0.000) 2.418 10.062 ( -0.848 5.912 -0.000) 5.973 10.298 ( -2.046 -1.669 -0.000) 2.640 10.486 ( 5.607 -4.236 0.000) 7.027 10.748 ( 0.833 -1.728 0.000) 1.918 10.950 ( -3.351 4.422 -0.000) 5.548======================= Grid point 236 (114/126) =======================q-point: ( 0.28 0.72 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.594 ( -5.813 2.196 -0.000) 6.214 1.944 ( 6.101 6.121 -0.000) 8.642 2.209 ( -2.863 -3.004 0.000) 4.150 2.380 ( -3.570 1.467 -0.000) 3.860 2.721 ( 2.747 -4.879 0.000) 5.599 3.130 ( -2.309 8.239 -0.000) 8.557 3.340 ( -4.326 1.358 -0.000) 4.534 3.699 ( 4.622 2.304 0.000) 5.165 4.488 ( 7.439 -8.582 0.000) 11.357 6.572 ( 6.584 -2.852 0.000) 7.175 6.889 ( -4.559 3.201 -0.000) 5.570 7.046 ( -8.067 -3.298 -0.000) 8.715 7.737 ( 2.048 0.204 0.000) 2.058 9.019 ( -2.586 2.334 -0.000) 3.484 9.291 ( -4.009 -1.243 -0.000) 4.198 9.866 ( -2.396 1.609 -0.000) 2.886 10.130 ( 0.357 4.122 -0.000) 4.137 10.341 ( 2.790 3.383 -0.000) 4.385 10.507 ( 4.867 -4.589 0.000) 6.689 10.749 ( -0.133 0.829 -0.000) 0.839 10.926 ( -2.922 0.187 -0.000) 2.928======================= Grid point 243 (115/126) =======================q-point: (-0.51 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.605 ( 0.368 4.212 -12.154) 12.869 1.884 ( 1.360 -6.584 -2.963) 7.347 2.110 ( -1.786 -4.657 -1.162) 5.121 2.469 ( -4.221 2.632 -4.492) 6.703 2.586 ( 3.504 -0.470 2.297) 4.216 3.122 ( 0.676 -4.214 -9.840) 10.726 3.507 ( -2.775 3.880 5.024) 6.927 3.671 ( 4.035 -3.426 -0.091) 5.295 4.286 ( -1.323 -5.375 8.745) 10.350 6.428 ( 0.080 -4.214 0.408) 4.235 7.087 ( 1.561 5.989 -0.349) 6.199 7.118 ( -1.166 4.943 0.630) 5.118 7.713 ( -0.349 -0.221 0.579) 0.712 9.078 ( -0.652 2.994 -2.084) 3.706 9.399 ( 0.791 6.341 0.527) 6.412 9.870 ( 0.450 -0.721 -4.970) 5.043 10.158 ( -0.545 -1.070 -0.538) 1.316 10.283 ( -1.561 -5.046 1.956) 5.633 10.399 ( 1.653 -2.163 2.169) 3.481 10.689 ( -0.139 -3.851 -1.530) 4.146 11.065 ( -0.019 6.638 1.796) 6.877======================= Grid point 244 (116/126) =======================q-point: (-0.51 -0.29 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.690 ( -0.646 -1.295 -7.517) 7.655 1.719 ( -0.059 1.085 -9.400) 9.462 2.065 ( 4.497 -3.543 -0.775) 5.777 2.481 ( -1.511 4.447 -1.260) 4.863 2.622 ( 0.841 -3.517 -2.397) 4.339 3.063 ( 2.601 -2.831 -14.613) 15.110 3.506 ( -3.226 5.160 4.485) 7.560 3.663 ( 0.721 -3.595 3.038) 4.761 4.239 ( 5.270 -4.324 11.331) 13.224 6.387 ( 2.121 -2.167 1.316) 3.305 7.115 ( -4.800 4.171 0.448) 6.374 7.213 ( -0.080 0.499 -0.340) 0.609 7.709 ( -0.402 0.567 1.050) 1.259 9.102 ( -2.161 2.537 -1.986) 3.879 9.516 ( -4.748 4.461 0.242) 6.519 9.814 ( -0.538 -0.353 -5.355) 5.394 10.129 ( 7.158 -6.460 -0.999) 9.693 10.253 ( -2.215 4.142 1.711) 4.999 10.377 ( 0.355 -2.370 2.719) 3.624 10.640 ( 2.991 -2.747 -1.820) 4.450 11.139 ( -3.751 3.726 2.078) 5.681======================= Grid point 252 (117/126) =======================q-point: (-0.30 -0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 0.000 0.000 -15.964) 15.964 1.442 ( 0.000 0.000 -15.964) 15.964 1.903 ( 0.000 0.000 -13.009) 13.009 2.517 ( 0.000 0.000 -2.497) 2.497 2.517 ( 0.000 0.000 -2.497) 2.497 2.573 ( 0.000 0.000 -14.769) 14.769 3.692 ( -0.000 -0.000 4.893) 4.893 3.692 ( -0.000 -0.000 4.893) 4.893 4.460 ( -0.000 -0.000 14.886) 14.886 6.404 ( -0.000 -0.000 2.864) 2.864 7.217 ( -0.000 -0.000 0.038) 0.038 7.217 ( -0.000 -0.000 0.038) 0.038 7.770 ( -0.000 -0.000 3.484) 3.484 9.108 ( 0.000 0.000 -2.033) 2.033 9.692 ( 0.000 0.000 -6.878) 6.878 9.692 ( 0.000 0.000 -6.878) 6.878 9.844 ( -0.000 -0.000 3.930) 3.930 10.407 ( -0.000 -0.000 2.729) 2.729 10.407 ( -0.000 -0.000 2.729) 2.729 10.479 ( 0.000 0.000 -4.074) 4.074 11.282 ( -0.000 -0.000 3.371) 3.371======================= Grid point 279 (118/126) =======================q-point: (-0.67 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.627 ( 0.740 5.227 -0.000) 5.279 2.030 ( 1.763 -5.701 0.000) 5.968 2.141 ( -2.475 3.147 -0.000) 4.003 2.422 ( 2.154 6.051 -0.000) 6.423 2.603 ( -5.781 -4.452 -0.000) 7.297 3.272 ( 5.718 -0.792 0.000) 5.772 3.314 ( -4.213 4.805 -0.000) 6.390 3.787 ( 4.530 -4.191 0.000) 6.172 4.356 ( -2.851 -7.932 0.000) 8.428 6.544 ( 0.072 -6.628 0.000) 6.629 6.946 ( -0.020 8.399 -0.000) 8.399 7.002 ( 1.254 4.965 -0.000) 5.121 7.725 ( -1.175 -1.116 -0.000) 1.620 9.034 ( -1.173 3.515 -0.000) 3.705 9.289 ( 1.318 3.212 -0.000) 3.472 9.884 ( 0.181 4.142 -0.000) 4.146 10.188 ( 0.039 -3.561 0.000) 3.561 10.385 ( 0.928 -4.195 0.000) 4.297 10.436 ( -0.915 -3.719 0.000) 3.830 10.769 ( 1.038 -2.094 0.000) 2.337 10.914 ( -1.310 5.635 -0.000) 5.785======================= Grid point 281 (119/126) =======================q-point: (-0.67 -0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.730 ( -0.516 4.581 -0.000) 4.610 1.865 ( -4.935 -5.964 0.000) 7.741 2.163 ( 3.857 -2.171 0.000) 4.427 2.412 ( -4.685 3.229 -0.000) 5.690 2.636 ( 4.584 1.969 0.000) 4.989 3.251 ( -5.529 0.942 -0.000) 5.609 3.342 ( 0.986 1.727 -0.000) 1.988 3.723 ( -2.913 -4.182 0.000) 5.096 4.267 ( 9.587 -8.119 0.000) 12.563 6.454 ( 2.885 -5.160 0.000) 5.911 7.014 ( -5.170 5.286 -0.000) 7.394 7.172 ( 3.007 3.738 -0.000) 4.798 7.693 ( -0.850 0.083 -0.000) 0.854 9.059 ( -3.171 3.856 -0.000) 4.992 9.404 ( 0.547 4.529 -0.000) 4.562 9.922 ( -2.345 -1.753 -0.000) 2.928 10.093 ( -2.832 3.804 -0.000) 4.742 10.310 ( 2.622 -5.788 0.000) 6.354 10.395 ( 1.673 -2.879 0.000) 3.330 10.722 ( 1.400 -3.236 0.000) 3.526 11.016 ( -2.673 6.143 -0.000) 6.699======================= Grid point 283 (120/126) =======================q-point: ( 0.33 0.67 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.711 ( -4.763 0.568 -0.000) 4.797 1.842 ( 3.583 4.655 -0.000) 5.874 2.192 ( 4.311 -3.872 0.000) 5.795 2.436 ( -2.616 4.626 -0.000) 5.314 2.678 ( 1.598 -4.869 0.000) 5.125 3.179 ( -3.121 3.106 -0.000) 4.403 3.425 ( -3.053 4.654 -0.000) 5.566 3.617 ( 2.475 -0.995 0.000) 2.667 4.312 ( 9.918 -8.345 0.000) 12.961 6.452 ( 5.064 -2.896 0.000) 5.833 6.996 ( -5.798 4.540 -0.000) 7.365 7.177 ( -4.376 -2.162 -0.000) 4.881 7.704 ( 0.966 0.665 0.000) 1.173 9.073 ( -2.742 3.099 -0.000) 4.138 9.395 ( -5.887 -0.323 -0.000) 5.896 9.875 ( 0.791 1.884 -0.000) 2.043 10.163 ( -2.995 2.987 -0.000) 4.230 10.280 ( 3.654 -0.037 0.000) 3.654 10.394 ( 5.314 -4.163 0.000) 6.750 10.718 ( 2.591 -1.158 0.000) 2.838 11.021 ( -5.432 2.490 -0.000) 5.976======================= Grid point 292 (121/126) =======================q-point: (-0.46 -0.34 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.665 ( 0.426 1.479 -10.002) 10.120 1.748 ( -0.160 -6.291 -5.870) 8.606 2.018 ( -0.263 -3.126 -0.200) 3.144 2.534 ( -3.089 3.178 -3.974) 5.952 2.576 ( 3.040 -0.473 -1.023) 3.242 3.033 ( 0.015 -3.947 -17.918) 18.348 3.574 ( -2.350 2.687 4.157) 5.479 3.620 ( 2.681 -1.599 2.694) 4.123 4.187 ( -0.318 -4.066 14.056) 14.636 6.365 ( 0.012 -1.988 1.927) 2.768 7.182 ( 1.631 3.337 -0.060) 3.714 7.193 ( -1.578 2.397 0.135) 2.873 7.715 ( -0.038 0.288 1.293) 1.326 9.127 ( -0.104 1.763 -1.852) 2.559 9.566 ( -0.005 10.072 -0.473) 10.083 9.835 ( 0.593 -1.920 -4.931) 5.325 10.029 ( -0.435 -10.495 -1.383) 10.594 10.294 ( -1.250 4.141 2.181) 4.844 10.366 ( 1.310 -1.166 2.335) 2.920 10.605 ( -0.129 -4.192 -1.981) 4.639 11.178 ( 0.011 4.193 2.242) 4.755======================= Grid point 328 (122/126) =======================q-point: (-0.61 -0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.730 ( 0.735 4.074 -0.000) 4.139 1.908 ( 1.106 -6.098 0.000) 6.197 2.125 ( -1.290 -4.650 0.000) 4.825 2.523 ( 0.067 4.034 -0.000) 4.035 2.558 ( -2.490 0.268 -0.000) 2.504 3.242 ( 3.117 -0.766 0.000) 3.210 3.418 ( -4.817 4.804 -0.000) 6.803 3.695 ( 6.002 -4.666 0.000) 7.603 4.185 ( -2.564 -8.933 0.000) 9.293 6.424 ( 0.066 -5.063 0.000) 5.063 7.090 ( 4.155 5.767 -0.000) 7.108 7.112 ( -3.711 5.320 -0.000) 6.486 7.707 ( -0.379 -0.556 0.000) 0.673 9.102 ( -0.551 2.974 -0.000) 3.024 9.390 ( 0.271 6.946 -0.000) 6.952 9.924 ( 2.013 -0.689 0.000) 2.128 10.170 ( -2.859 1.974 -0.000) 3.474 10.257 ( -0.109 -7.865 0.000) 7.866 10.375 ( 1.327 -2.282 0.000) 2.640 10.705 ( 0.037 -3.713 0.000) 3.713 11.045 ( -0.143 6.439 -0.000) 6.440======================= Grid point 330 (123/126) =======================q-point: ( 0.39 0.61 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.757 ( -0.640 -1.071 0.000) 1.248 1.812 ( 0.460 0.164 0.000) 0.488 2.078 ( 5.525 -4.805 0.000) 7.322 2.500 ( -3.807 4.712 -0.000) 6.058 2.643 ( 2.184 -1.540 0.000) 2.672 3.244 ( -2.441 -0.076 -0.000) 2.442 3.449 ( -0.896 7.485 -0.000) 7.538 3.627 ( -2.128 -5.158 0.000) 5.579 4.108 ( 9.334 -7.251 0.000) 11.820 6.373 ( 2.737 -2.777 0.000) 3.899 7.110 ( -5.138 4.214 -0.000) 6.645 7.217 ( 0.204 0.500 -0.000) 0.540 7.699 ( -0.198 0.362 -0.000) 0.412 9.124 ( -2.085 2.357 -0.000) 3.146 9.509 ( -4.841 5.231 -0.000) 7.127 9.873 ( -1.134 -1.512 0.000) 1.890 10.141 ( 7.107 -3.977 0.000) 8.144 10.236 ( -1.616 2.395 -0.000) 2.889 10.344 ( -0.002 -2.035 0.000) 2.035 10.660 ( 2.820 -2.713 0.000) 3.914 11.116 ( -3.579 3.613 -0.000) 5.085======================= Grid point 342 (124/126) =======================q-point: (-0.40 -0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 0.000 0.000 -7.686) 7.686 1.675 ( 0.000 0.000 -7.686) 7.686 1.990 ( -0.000 -0.000 0.212) 0.212 2.571 ( 0.000 0.000 -2.619) 2.619 2.571 ( 0.000 0.000 -2.619) 2.619 2.989 ( 0.000 0.000 -22.976) 22.976 3.604 ( -0.000 -0.000 3.601) 3.601 3.604 ( -0.000 -0.000 3.601) 3.601 4.141 ( -0.000 -0.000 16.711) 16.711 6.346 ( -0.000 -0.000 2.608) 2.608 7.217 ( 0.000 0.000 -0.006) 0.006 7.217 ( 0.000 0.000 -0.006) 0.006 7.719 ( -0.000 -0.000 1.665) 1.665 9.146 ( 0.000 0.000 -1.594) 1.594 9.775 ( -0.000 -0.000 2.744) 2.744 9.814 ( 0.000 0.000 -4.982) 4.982 9.814 ( 0.000 0.000 -4.982) 4.982 10.354 ( -0.000 -0.000 2.394) 2.394 10.354 ( -0.000 -0.000 2.394) 2.394 10.549 ( 0.000 0.000 -2.791) 2.791 11.222 ( -0.000 -0.000 2.490) 2.490======================= Grid point 380 (125/126) =======================q-point: (-0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( 1.171 -0.505 0.000) 1.275 1.798 ( -0.874 -4.417 0.000) 4.503 2.019 ( -0.193 -4.097 0.000) 4.101 2.582 ( -3.951 1.781 -0.000) 4.333 2.585 ( 3.532 1.601 0.000) 3.878 3.255 ( 0.737 1.911 -0.000) 2.049 3.511 ( -4.538 4.324 -0.000) 6.268 3.609 ( 5.076 -3.671 0.000) 6.265 4.009 ( -0.973 -7.892 0.000) 7.951 6.345 ( 0.011 -2.678 0.000) 2.678 7.182 ( 2.831 3.305 -0.000) 4.352 7.192 ( -2.779 2.511 -0.000) 3.745 7.703 ( -0.035 -0.003 -0.000) 0.035 9.148 ( -0.065 1.505 -0.000) 1.506 9.567 ( -0.291 10.242 -0.000) 10.246 9.888 ( 1.568 -1.919 0.000) 2.478 10.051 ( -1.311 -10.717 0.000) 10.797 10.267 ( -1.006 4.775 -0.000) 4.879 10.340 ( 1.174 -1.234 0.000) 1.703 10.627 ( -0.072 -3.803 0.000) 3.804 11.154 ( -0.004 3.973 -0.000) 3.973======================= Grid point 431 (126/126) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.97e-04 1.97e-04 2.72e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.749 ( 0.000 0.000 -0.000) 0.000 1.749 ( 0.000 0.000 -0.000) 0.000 1.981 ( 0.000 0.000 -0.000) 0.000 2.601 ( 0.000 0.000 -0.000) 0.000 2.601 ( 0.000 0.000 -0.000) 0.000 3.285 ( 0.000 0.000 -0.000) 0.000 3.566 ( 0.000 0.000 -0.000) 0.000 3.566 ( 0.000 0.000 -0.000) 0.000 3.914 ( 0.000 0.000 -0.000) 0.000 6.317 ( 0.000 0.000 -0.000) 0.000 7.217 ( 0.000 0.000 -0.000) 0.000 7.217 ( 0.000 0.000 -0.000) 0.000 7.703 ( 0.000 0.000 -0.000) 0.000 9.163 ( 0.000 0.000 -0.000) 0.000 9.746 ( 0.000 0.000 -0.000) 0.000 9.867 ( 0.000 0.000 -0.000) 0.000 9.867 ( 0.000 0.000 -0.000) 0.000 10.327 ( 0.000 0.000 -0.000) 0.000 10.327 ( 0.000 0.000 -0.000) 0.000 10.579 ( 0.000 0.000 -0.000) 0.000 11.195 ( 0.000 0.000 -0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17010 10.0 570.880 570.880 505.987 -0.000 0.000 0.000 3/17010 20.0 168.764 168.764 168.262 -0.000 0.000 0.000 3/17010 30.0 86.163 86.163 89.153 -0.000 0.000 0.000 3/17010 40.0 59.206 59.206 62.217 -0.000 0.000 0.000 3/17010 50.0 45.737 45.737 48.301 -0.000 0.000 0.000 3/17010 60.0 37.233 37.233 39.396 -0.000 0.000 0.000 3/17010 70.0 31.195 31.195 33.048 -0.000 0.000 0.000 3/17010 80.0 26.658 26.658 28.272 -0.000 0.000 0.000 3/17010 90.0 23.145 23.145 24.570 -0.000 0.000 0.000 3/17010 100.0 20.371 20.371 21.642 -0.000 0.000 0.000 3/17010 110.0 18.143 18.143 19.288 -0.000 0.000 0.000 3/17010 120.0 16.329 16.329 17.368 -0.000 0.000 0.000 3/17010 130.0 14.830 14.830 15.779 -0.000 0.000 0.000 3/17010 140.0 13.577 13.577 14.449 -0.000 0.000 0.000 3/17010 150.0 12.516 12.516 13.322 -0.000 0.000 0.000 3/17010 160.0 11.608 11.608 12.357 -0.000 0.000 0.000 3/17010 170.0 10.823 10.823 11.522 -0.000 0.000 0.000 3/17010 180.0 10.139 10.139 10.794 -0.000 0.000 0.000 3/17010 190.0 9.538 9.538 10.153 -0.000 0.000 0.000 3/17010 200.0 9.005 9.005 9.585 -0.000 0.000 0.000 3/17010 210.0 8.530 8.530 9.079 -0.000 0.000 0.000 3/17010 220.0 8.103 8.103 8.625 -0.000 0.000 0.000 3/17010 230.0 7.718 7.718 8.215 -0.000 0.000 0.000 3/17010 240.0 7.370 7.370 7.843 -0.000 0.000 0.000 3/17010 250.0 7.052 7.052 7.504 -0.000 0.000 0.000 3/17010 260.0 6.761 6.761 7.195 -0.000 0.000 0.000 3/17010 270.0 6.494 6.494 6.910 -0.000 0.000 0.000 3/17010 280.0 6.248 6.248 6.648 -0.000 0.000 0.000 3/17010 290.0 6.020 6.020 6.405 -0.000 0.000 0.000 3/17010 300.0 5.809 5.809 6.180 -0.000 0.000 0.000 3/17010 310.0 5.612 5.612 5.970 -0.000 0.000 0.000 3/17010 320.0 5.429 5.429 5.775 -0.000 0.000 0.000 3/17010 330.0 5.257 5.257 5.592 -0.000 0.000 0.000 3/17010 340.0 5.097 5.097 5.421 -0.000 0.000 0.000 3/17010 350.0 4.946 4.946 5.260 -0.000 0.000 0.000 3/17010 360.0 4.804 4.804 5.109 -0.000 0.000 0.000 3/17010 370.0 4.670 4.670 4.967 -0.000 0.000 0.000 3/17010 380.0 4.543 4.543 4.832 -0.000 0.000 0.000 3/17010 390.0 4.424 4.424 4.704 -0.000 0.000 0.000 3/17010 400.0 4.310 4.310 4.584 -0.000 0.000 0.000 3/17010 410.0 4.203 4.203 4.469 -0.000 0.000 0.000 3/17010 420.0 4.100 4.100 4.360 -0.000 0.000 0.000 3/17010 430.0 4.003 4.003 4.257 -0.000 0.000 0.000 3/17010 440.0 3.910 3.910 4.158 -0.000 0.000 0.000 3/17010 450.0 3.822 3.822 4.064 -0.000 0.000 0.000 3/17010 460.0 3.737 3.737 3.974 -0.000 0.000 0.000 3/17010 470.0 3.657 3.657 3.888 -0.000 0.000 0.000 3/17010 480.0 3.579 3.579 3.806 -0.000 0.000 0.000 3/17010 490.0 3.505 3.505 3.727 -0.000 0.000 0.000 3/17010 500.0 3.434 3.434 3.651 -0.000 0.000 0.000 3/17010 510.0 3.366 3.366 3.579 -0.000 0.000 0.000 3/17010 520.0 3.301 3.301 3.509 -0.000 0.000 0.000 3/17010 530.0 3.238 3.238 3.442 -0.000 0.000 0.000 3/17010 540.0 3.177 3.177 3.378 -0.000 0.000 0.000 3/17010 550.0 3.119 3.119 3.316 -0.000 0.000 0.000 3/17010 560.0 3.063 3.063 3.256 -0.000 0.000 0.000 3/17010 570.0 3.009 3.009 3.199 -0.000 0.000 0.000 3/17010 580.0 2.957 2.957 3.143 -0.000 0.000 0.000 3/17010 590.0 2.906 2.906 3.089 -0.000 0.000 0.000 3/17010 600.0 2.858 2.858 3.038 -0.000 0.000 0.000 3/17010 610.0 2.811 2.811 2.988 -0.000 0.000 0.000 3/17010 620.0 2.765 2.765 2.939 -0.000 0.000 0.000 3/17010 630.0 2.721 2.721 2.892 -0.000 0.000 0.000 3/17010 640.0 2.678 2.678 2.847 -0.000 0.000 0.000 3/17010 650.0 2.637 2.637 2.803 -0.000 0.000 0.000 3/17010 660.0 2.597 2.597 2.760 -0.000 0.000 0.000 3/17010 670.0 2.558 2.558 2.719 -0.000 0.000 0.000 3/17010 680.0 2.520 2.520 2.679 -0.000 0.000 0.000 3/17010 690.0 2.484 2.484 2.640 -0.000 0.000 0.000 3/17010 700.0 2.448 2.448 2.602 -0.000 0.000 0.000 3/17010 710.0 2.414 2.414 2.565 -0.000 0.000 0.000 3/17010 720.0 2.380 2.380 2.530 -0.000 0.000 0.000 3/17010 730.0 2.347 2.347 2.495 -0.000 0.000 0.000 3/17010 740.0 2.316 2.316 2.461 -0.000 0.000 0.000 3/17010 750.0 2.285 2.285 2.428 -0.000 0.000 0.000 3/17010 760.0 2.255 2.255 2.396 -0.000 0.000 0.000 3/17010 770.0 2.225 2.225 2.365 -0.000 0.000 0.000 3/17010 780.0 2.197 2.197 2.335 -0.000 0.000 0.000 3/17010 790.0 2.169 2.169 2.305 -0.000 0.000 0.000 3/17010 800.0 2.142 2.142 2.276 -0.000 0.000 0.000 3/17010 810.0 2.116 2.116 2.248 -0.000 0.000 0.000 3/17010 820.0 2.090 2.090 2.221 -0.000 0.000 0.000 3/17010 830.0 2.065 2.065 2.194 -0.000 0.000 0.000 3/17010 840.0 2.040 2.040 2.168 -0.000 0.000 0.000 3/17010 850.0 2.016 2.016 2.143 -0.000 0.000 0.000 3/17010 860.0 1.993 1.993 2.118 -0.000 0.000 0.000 3/17010 870.0 1.970 1.970 2.093 -0.000 0.000 0.000 3/17010 880.0 1.947 1.947 2.070 -0.000 0.000 0.000 3/17010 890.0 1.926 1.926 2.046 -0.000 0.000 0.000 3/17010 900.0 1.904 1.904 2.024 -0.000 0.000 0.000 3/17010 910.0 1.883 1.883 2.001 -0.000 0.000 0.000 3/17010 920.0 1.863 1.863 1.980 -0.000 0.000 0.000 3/17010 930.0 1.843 1.843 1.959 -0.000 0.000 0.000 3/17010 940.0 1.823 1.823 1.938 -0.000 0.000 0.000 3/17010 950.0 1.804 1.804 1.917 -0.000 0.000 0.000 3/17010 960.0 1.785 1.785 1.897 -0.000 0.000 0.000 3/17010 970.0 1.767 1.767 1.878 -0.000 0.000 0.000 3/17010 980.0 1.749 1.749 1.859 -0.000 0.000 0.000 3/17010 990.0 1.731 1.731 1.840 -0.000 0.000 0.000 3/17010 1000.0 1.714 1.714 1.822 -0.000 0.000 0.000 3/17010Thermal conductivity related properties were written into "kappa-m1990.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:12:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|