# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/298db04d-6ce4-481d-be5a-aba6094cd548/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 Sr2I2O / Ibam (72) / materials id 551203](https://mdr.nims.go.jp/datasets/456bbf3f-914d-471c-9d5e-960856beb894) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 10:49:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 1 3] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)Number of symmetry operations in supercell: 96------------------------------ primitive cell ------------------------------Lattice vectors: a -3.695501720000000 6.472538650000001 3.222749619999999 b 3.695501720000000 -6.472538650000001 3.222749619999999 c 3.695501720000000 6.472538650000001 -3.222749619999999Atomic positions (fractional): *1 Sr 0.40992432769825 0.32689147313481 0.73681580083306 87.620 2 Sr 0.59007567230175 0.67310852686519 0.26318419916694 87.620 3 Sr 0.09007567230175 0.82689147313481 0.91696714543656 87.620 4 Sr 0.90992432769825 0.17310852686519 0.08303285456344 87.620 *5 I 0.84973387433846 0.64802412172676 0.49775799606522 126.904 6 I 0.34973387433846 0.85197587827324 0.20170975261169 126.904 7 I 0.15026612566154 0.35197587827324 0.50224200393478 126.904 8 I 0.65026612566154 0.14802412172676 0.79829024738831 126.904 *9 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 10 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.391003440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.945077300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 6.445499239999998Atomic positions (fractional): *1 Sr 0.32689147313481 0.40992432769825 0.00000000000000 87.620 > 1 2 Sr 0.17310852686519 0.09007567230175 0.50000000000000 87.620 > 2 3 Sr 0.82689147313481 0.09007567230175 0.00000000000000 87.620 > 3 4 Sr 0.67310852686519 0.40992432769825 0.50000000000000 87.620 > 4 5 Sr 0.82689147313481 0.90992432769825 0.50000000000000 87.620 > 1 6 Sr 0.67310852686519 0.59007567230175 0.00000000000000 87.620 > 2 7 Sr 0.32689147313481 0.59007567230175 0.50000000000000 87.620 > 3 8 Sr 0.17310852686519 0.90992432769825 0.00000000000000 87.620 > 4 *9 I 0.14802412172676 0.34973387433846 0.50000000000000 126.904 > 5 10 I 0.85197587827324 0.34973387433846 0.00000000000000 126.904 > 6 11 I 0.35197587827324 0.15026612566154 0.00000000000000 126.904 > 7 12 I 0.64802412172676 0.15026612566154 0.50000000000000 126.904 > 8 13 I 0.64802412172676 0.84973387433846 0.00000000000000 126.904 > 5 14 I 0.35197587827324 0.84973387433846 0.50000000000000 126.904 > 6 15 I 0.85197587827324 0.65026612566154 0.50000000000000 126.904 > 7 16 I 0.14802412172676 0.65026612566154 0.00000000000000 126.904 > 8 *17 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 9 18 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 10 19 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 9 20 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 10-------------------------------- super cell --------------------------------Lattice vectors: a 14.782006880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.945077300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.336497719999997Atomic positions (fractional): *1 Sr 0.16344573656740 0.40992432769825 0.00000000000000 87.620 > 1 2 Sr 0.66344573656740 0.40992432769825 0.00000000000000 87.620 > 1 3 Sr 0.16344573656740 0.40992432769825 0.33333333333333 87.620 > 1 4 Sr 0.66344573656740 0.40992432769825 0.33333333333333 87.620 > 1 5 Sr 0.16344573656740 0.40992432769825 0.66666666666667 87.620 > 1 6 Sr 0.66344573656740 0.40992432769825 0.66666666666667 87.620 > 1 7 Sr 0.08655426343260 0.09007567230175 0.16666666666667 87.620 > 2 8 Sr 0.58655426343260 0.09007567230175 0.16666666666667 87.620 > 2 9 Sr 0.08655426343260 0.09007567230175 0.50000000000000 87.620 > 2 10 Sr 0.58655426343260 0.09007567230175 0.50000000000000 87.620 > 2 11 Sr 0.08655426343260 0.09007567230175 0.83333333333333 87.620 > 2 12 Sr 0.58655426343260 0.09007567230175 0.83333333333333 87.620 > 2 13 Sr 0.41344573656740 0.09007567230175 0.00000000000000 87.620 > 3 14 Sr 0.91344573656740 0.09007567230175 0.00000000000000 87.620 > 3 15 Sr 0.41344573656740 0.09007567230175 0.33333333333333 87.620 > 3 16 Sr 0.91344573656740 0.09007567230175 0.33333333333333 87.620 > 3 17 Sr 0.41344573656740 0.09007567230175 0.66666666666667 87.620 > 3 18 Sr 0.91344573656740 0.09007567230175 0.66666666666667 87.620 > 3 19 Sr 0.33655426343260 0.40992432769825 0.16666666666667 87.620 > 4 20 Sr 0.83655426343260 0.40992432769825 0.16666666666667 87.620 > 4 21 Sr 0.33655426343260 0.40992432769825 0.50000000000000 87.620 > 4 22 Sr 0.83655426343260 0.40992432769825 0.50000000000000 87.620 > 4 23 Sr 0.33655426343260 0.40992432769825 0.83333333333333 87.620 > 4 24 Sr 0.83655426343260 0.40992432769825 0.83333333333333 87.620 > 4 25 Sr 0.41344573656740 0.90992432769825 0.16666666666667 87.620 > 1 26 Sr 0.91344573656740 0.90992432769825 0.16666666666667 87.620 > 1 27 Sr 0.41344573656740 0.90992432769825 0.50000000000000 87.620 > 1 28 Sr 0.91344573656740 0.90992432769825 0.50000000000000 87.620 > 1 29 Sr 0.41344573656740 0.90992432769825 0.83333333333333 87.620 > 1 30 Sr 0.91344573656740 0.90992432769825 0.83333333333333 87.620 > 1 31 Sr 0.33655426343260 0.59007567230175 0.00000000000000 87.620 > 2 32 Sr 0.83655426343260 0.59007567230175 0.00000000000000 87.620 > 2 33 Sr 0.33655426343260 0.59007567230175 0.33333333333333 87.620 > 2 34 Sr 0.83655426343260 0.59007567230175 0.33333333333333 87.620 > 2 35 Sr 0.33655426343260 0.59007567230175 0.66666666666667 87.620 > 2 36 Sr 0.83655426343260 0.59007567230175 0.66666666666667 87.620 > 2 37 Sr 0.16344573656740 0.59007567230175 0.16666666666667 87.620 > 3 38 Sr 0.66344573656740 0.59007567230175 0.16666666666667 87.620 > 3 39 Sr 0.16344573656740 0.59007567230175 0.50000000000000 87.620 > 3 40 Sr 0.66344573656740 0.59007567230175 0.50000000000000 87.620 > 3 41 Sr 0.16344573656740 0.59007567230175 0.83333333333333 87.620 > 3 42 Sr 0.66344573656740 0.59007567230175 0.83333333333333 87.620 > 3 43 Sr 0.08655426343260 0.90992432769825 0.00000000000000 87.620 > 4 44 Sr 0.58655426343260 0.90992432769825 0.00000000000000 87.620 > 4 45 Sr 0.08655426343260 0.90992432769825 0.33333333333333 87.620 > 4 46 Sr 0.58655426343260 0.90992432769825 0.33333333333333 87.620 > 4 47 Sr 0.08655426343260 0.90992432769825 0.66666666666667 87.620 > 4 48 Sr 0.58655426343260 0.90992432769825 0.66666666666667 87.620 > 4 *49 I 0.07401206086338 0.34973387433846 0.16666666666667 126.904 > 5 50 I 0.57401206086338 0.34973387433846 0.16666666666667 126.904 > 5 51 I 0.07401206086338 0.34973387433846 0.50000000000000 126.904 > 5 52 I 0.57401206086338 0.34973387433846 0.50000000000000 126.904 > 5 53 I 0.07401206086338 0.34973387433846 0.83333333333333 126.904 > 5 54 I 0.57401206086338 0.34973387433846 0.83333333333333 126.904 > 5 55 I 0.42598793913662 0.34973387433846 0.00000000000000 126.904 > 6 56 I 0.92598793913662 0.34973387433846 0.00000000000000 126.904 > 6 57 I 0.42598793913662 0.34973387433846 0.33333333333333 126.904 > 6 58 I 0.92598793913662 0.34973387433846 0.33333333333333 126.904 > 6 59 I 0.42598793913662 0.34973387433846 0.66666666666667 126.904 > 6 60 I 0.92598793913662 0.34973387433846 0.66666666666667 126.904 > 6 61 I 0.17598793913662 0.15026612566154 0.00000000000000 126.904 > 7 62 I 0.67598793913662 0.15026612566154 0.00000000000000 126.904 > 7 63 I 0.17598793913662 0.15026612566154 0.33333333333333 126.904 > 7 64 I 0.67598793913662 0.15026612566154 0.33333333333333 126.904 > 7 65 I 0.17598793913662 0.15026612566154 0.66666666666667 126.904 > 7 66 I 0.67598793913662 0.15026612566154 0.66666666666667 126.904 > 7 67 I 0.32401206086338 0.15026612566154 0.16666666666667 126.904 > 8 68 I 0.82401206086338 0.15026612566154 0.16666666666667 126.904 > 8 69 I 0.32401206086338 0.15026612566154 0.50000000000000 126.904 > 8 70 I 0.82401206086338 0.15026612566154 0.50000000000000 126.904 > 8 71 I 0.32401206086338 0.15026612566154 0.83333333333333 126.904 > 8 72 I 0.82401206086338 0.15026612566154 0.83333333333333 126.904 > 8 73 I 0.32401206086338 0.84973387433846 0.00000000000000 126.904 > 5 74 I 0.82401206086338 0.84973387433846 0.00000000000000 126.904 > 5 75 I 0.32401206086338 0.84973387433846 0.33333333333333 126.904 > 5 76 I 0.82401206086338 0.84973387433846 0.33333333333333 126.904 > 5 77 I 0.32401206086338 0.84973387433846 0.66666666666667 126.904 > 5 78 I 0.82401206086338 0.84973387433846 0.66666666666667 126.904 > 5 79 I 0.17598793913662 0.84973387433846 0.16666666666667 126.904 > 6 80 I 0.67598793913662 0.84973387433846 0.16666666666667 126.904 > 6 81 I 0.17598793913662 0.84973387433846 0.50000000000000 126.904 > 6 82 I 0.67598793913662 0.84973387433846 0.50000000000000 126.904 > 6 83 I 0.17598793913662 0.84973387433846 0.83333333333333 126.904 > 6 84 I 0.67598793913662 0.84973387433846 0.83333333333333 126.904 > 6 85 I 0.42598793913662 0.65026612566154 0.16666666666667 126.904 > 7 86 I 0.92598793913662 0.65026612566154 0.16666666666667 126.904 > 7 87 I 0.42598793913662 0.65026612566154 0.50000000000000 126.904 > 7 88 I 0.92598793913662 0.65026612566154 0.50000000000000 126.904 > 7 89 I 0.42598793913662 0.65026612566154 0.83333333333333 126.904 > 7 90 I 0.92598793913662 0.65026612566154 0.83333333333333 126.904 > 7 91 I 0.07401206086338 0.65026612566154 0.00000000000000 126.904 > 8 92 I 0.57401206086338 0.65026612566154 0.00000000000000 126.904 > 8 93 I 0.07401206086338 0.65026612566154 0.33333333333333 126.904 > 8 94 I 0.57401206086338 0.65026612566154 0.33333333333333 126.904 > 8 95 I 0.07401206086338 0.65026612566154 0.66666666666667 126.904 > 8 96 I 0.57401206086338 0.65026612566154 0.66666666666667 126.904 > 8 *97 O 0.00000000000000 0.00000000000000 0.08333333333333 15.999 > 9 98 O 0.50000000000000 0.00000000000000 0.08333333333333 15.999 > 9 99 O 0.00000000000000 0.00000000000000 0.41666666666667 15.999 > 9 100 O 0.50000000000000 0.00000000000000 0.41666666666667 15.999 > 9 101 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 9 102 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 9 103 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 10 104 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 10 105 O 0.00000000000000 0.00000000000000 0.58333333333333 15.999 > 10 106 O 0.50000000000000 0.00000000000000 0.58333333333333 15.999 > 10 107 O 0.00000000000000 0.00000000000000 0.91666666666667 15.999 > 10 108 O 0.50000000000000 0.00000000000000 0.91666666666667 15.999 > 10 109 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 9 110 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 9 111 O 0.25000000000000 0.50000000000000 0.58333333333333 15.999 > 9 112 O 0.75000000000000 0.50000000000000 0.58333333333333 15.999 > 9 113 O 0.25000000000000 0.50000000000000 0.91666666666667 15.999 > 9 114 O 0.75000000000000 0.50000000000000 0.91666666666667 15.999 > 9 115 O 0.25000000000000 0.50000000000000 0.08333333333333 15.999 > 10 116 O 0.75000000000000 0.50000000000000 0.08333333333333 15.999 > 10 117 O 0.25000000000000 0.50000000000000 0.41666666666667 15.999 > 10 118 O 0.75000000000000 0.50000000000000 0.41666666666667 15.999 > 10 119 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 10 120 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 10----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.0801549 0.0000000 0.0000000 0.0000000 4.0745898 0.0000000 0.0000000 0.0000000 4.1967395-------------------------- Born effective charges -------------------------- 1 Sr 2.5099915 0.3460479 0.0000000 0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 2 Sr 2.5099915 0.3460479 0.0000000 0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 3 Sr 2.5099915 -0.3460479 0.0000000 -0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 4 Sr 2.5099915 -0.3460479 0.0000000 -0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 5 I -1.1692215 0.0063986 0.0000000 0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 6 I -1.1692215 -0.0063986 0.0000000 -0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 7 I -1.1692215 0.0063986 0.0000000 0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 8 I -1.1692215 -0.0063986 0.0000000 -0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 9 O -2.6815401 0.0000000 0.0000000 0.0000000 -2.1811678 0.0000000 0.0000000 0.0000000 -2.9295586 10 O -2.6815401 0.0000000 0.0000000 0.0000000 -2.1811678 0.0000000 0.0000000 0.0000000 -2.9295586----------------------------------------------------------------------------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: 360/360Permutation basis: 6582/6582Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 784Number of blocks in projector: 784Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 182Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 116Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 114Use standard eigh solver.Tree of FC basis block matrices:- (784, 771), data: False|-- (114, 114), data: True|-- (116, 116), data: True|-- (124, 121), data: True|-- (124, 121), data: True|-- (124, 121), data: True|-- (182, 178), data: True-----Solver_atoms: 1 -- 120 / 120Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 160 - Time: 0.774Solver_block: 160 / 160 - Time: 0.496Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.336--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360Permutation basis: 6582/6582Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 784Number of blocks in projector: 784Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 182Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 124Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 116Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 114Use standard eigh solver.Tree of FC basis block matrices:- (784, 771), data: False|-- (114, 114), data: True|-- (116, 116), data: True|-- (124, 121), data: True|-- (124, 121), data: True|-- (124, 121), data: True|-- (182, 178), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 10:49:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:00]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 1 3]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.695501720000000 6.472538650000001 3.222749619999999 b 3.695501720000000 -6.472538650000001 3.222749619999999 c 3.695501720000000 6.472538650000001 -3.222749619999999Atomic positions (fractional): 1 Sr 0.40992432769825 0.32689147313481 0.73681580083306 87.620 2 Sr 0.59007567230175 0.67310852686519 0.26318419916694 87.620 3 Sr 0.09007567230175 0.82689147313481 0.91696714543656 87.620 4 Sr 0.90992432769825 0.17310852686519 0.08303285456344 87.620 5 I 0.84973387433846 0.64802412172676 0.49775799606522 126.904 6 I 0.34973387433846 0.85197587827324 0.20170975261169 126.904 7 I 0.15026612566154 0.35197587827324 0.50224200393478 126.904 8 I 0.65026612566154 0.14802412172676 0.79829024738831 126.904 9 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 10 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 14.782006880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.945077300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.336497719999997Atomic positions (fractional): 1 Sr 0.16344573656740 0.40992432769825 0.00000000000000 87.620 > 1 2 Sr 0.66344573656740 0.40992432769825 0.00000000000000 87.620 > 1 3 Sr 0.16344573656740 0.40992432769825 0.33333333333333 87.620 > 1 4 Sr 0.66344573656740 0.40992432769825 0.33333333333333 87.620 > 1 5 Sr 0.16344573656740 0.40992432769825 0.66666666666667 87.620 > 1 6 Sr 0.66344573656740 0.40992432769825 0.66666666666667 87.620 > 1 7 Sr 0.08655426343260 0.09007567230175 0.16666666666667 87.620 > 7 8 Sr 0.58655426343260 0.09007567230175 0.16666666666667 87.620 > 7 9 Sr 0.08655426343260 0.09007567230175 0.50000000000000 87.620 > 7 10 Sr 0.58655426343260 0.09007567230175 0.50000000000000 87.620 > 7 11 Sr 0.08655426343260 0.09007567230175 0.83333333333333 87.620 > 7 12 Sr 0.58655426343260 0.09007567230175 0.83333333333333 87.620 > 7 13 Sr 0.41344573656740 0.09007567230175 0.00000000000000 87.620 > 13 14 Sr 0.91344573656740 0.09007567230175 0.00000000000000 87.620 > 13 15 Sr 0.41344573656740 0.09007567230175 0.33333333333333 87.620 > 13 16 Sr 0.91344573656740 0.09007567230175 0.33333333333333 87.620 > 13 17 Sr 0.41344573656740 0.09007567230175 0.66666666666667 87.620 > 13 18 Sr 0.91344573656740 0.09007567230175 0.66666666666667 87.620 > 13 19 Sr 0.33655426343260 0.40992432769825 0.16666666666667 87.620 > 19 20 Sr 0.83655426343260 0.40992432769825 0.16666666666667 87.620 > 19 21 Sr 0.33655426343260 0.40992432769825 0.50000000000000 87.620 > 19 22 Sr 0.83655426343260 0.40992432769825 0.50000000000000 87.620 > 19 23 Sr 0.33655426343260 0.40992432769825 0.83333333333333 87.620 > 19 24 Sr 0.83655426343260 0.40992432769825 0.83333333333333 87.620 > 19 25 Sr 0.41344573656740 0.90992432769825 0.16666666666667 87.620 > 1 26 Sr 0.91344573656740 0.90992432769825 0.16666666666667 87.620 > 1 27 Sr 0.41344573656740 0.90992432769825 0.50000000000000 87.620 > 1 28 Sr 0.91344573656740 0.90992432769825 0.50000000000000 87.620 > 1 29 Sr 0.41344573656740 0.90992432769825 0.83333333333333 87.620 > 1 30 Sr 0.91344573656740 0.90992432769825 0.83333333333333 87.620 > 1 31 Sr 0.33655426343260 0.59007567230175 0.00000000000000 87.620 > 7 32 Sr 0.83655426343260 0.59007567230175 0.00000000000000 87.620 > 7 33 Sr 0.33655426343260 0.59007567230175 0.33333333333333 87.620 > 7 34 Sr 0.83655426343260 0.59007567230175 0.33333333333333 87.620 > 7 35 Sr 0.33655426343260 0.59007567230175 0.66666666666667 87.620 > 7 36 Sr 0.83655426343260 0.59007567230175 0.66666666666667 87.620 > 7 37 Sr 0.16344573656740 0.59007567230175 0.16666666666667 87.620 > 13 38 Sr 0.66344573656740 0.59007567230175 0.16666666666667 87.620 > 13 39 Sr 0.16344573656740 0.59007567230175 0.50000000000000 87.620 > 13 40 Sr 0.66344573656740 0.59007567230175 0.50000000000000 87.620 > 13 41 Sr 0.16344573656740 0.59007567230175 0.83333333333333 87.620 > 13 42 Sr 0.66344573656740 0.59007567230175 0.83333333333333 87.620 > 13 43 Sr 0.08655426343260 0.90992432769825 0.00000000000000 87.620 > 19 44 Sr 0.58655426343260 0.90992432769825 0.00000000000000 87.620 > 19 45 Sr 0.08655426343260 0.90992432769825 0.33333333333333 87.620 > 19 46 Sr 0.58655426343260 0.90992432769825 0.33333333333333 87.620 > 19 47 Sr 0.08655426343260 0.90992432769825 0.66666666666667 87.620 > 19 48 Sr 0.58655426343260 0.90992432769825 0.66666666666667 87.620 > 19 49 I 0.07401206086338 0.34973387433846 0.16666666666667 126.904 > 49 50 I 0.57401206086338 0.34973387433846 0.16666666666667 126.904 > 49 51 I 0.07401206086338 0.34973387433846 0.50000000000000 126.904 > 49 52 I 0.57401206086338 0.34973387433846 0.50000000000000 126.904 > 49 53 I 0.07401206086338 0.34973387433846 0.83333333333333 126.904 > 49 54 I 0.57401206086338 0.34973387433846 0.83333333333333 126.904 > 49 55 I 0.42598793913662 0.34973387433846 0.00000000000000 126.904 > 55 56 I 0.92598793913662 0.34973387433846 0.00000000000000 126.904 > 55 57 I 0.42598793913662 0.34973387433846 0.33333333333333 126.904 > 55 58 I 0.92598793913662 0.34973387433846 0.33333333333333 126.904 > 55 59 I 0.42598793913662 0.34973387433846 0.66666666666667 126.904 > 55 60 I 0.92598793913662 0.34973387433846 0.66666666666667 126.904 > 55 61 I 0.17598793913662 0.15026612566154 0.00000000000000 126.904 > 61 62 I 0.67598793913662 0.15026612566154 0.00000000000000 126.904 > 61 63 I 0.17598793913662 0.15026612566154 0.33333333333333 126.904 > 61 64 I 0.67598793913662 0.15026612566154 0.33333333333333 126.904 > 61 65 I 0.17598793913662 0.15026612566154 0.66666666666667 126.904 > 61 66 I 0.67598793913662 0.15026612566154 0.66666666666667 126.904 > 61 67 I 0.32401206086338 0.15026612566154 0.16666666666667 126.904 > 67 68 I 0.82401206086338 0.15026612566154 0.16666666666667 126.904 > 67 69 I 0.32401206086338 0.15026612566154 0.50000000000000 126.904 > 67 70 I 0.82401206086338 0.15026612566154 0.50000000000000 126.904 > 67 71 I 0.32401206086338 0.15026612566154 0.83333333333333 126.904 > 67 72 I 0.82401206086338 0.15026612566154 0.83333333333333 126.904 > 67 73 I 0.32401206086338 0.84973387433846 0.00000000000000 126.904 > 49 74 I 0.82401206086338 0.84973387433846 0.00000000000000 126.904 > 49 75 I 0.32401206086338 0.84973387433846 0.33333333333333 126.904 > 49 76 I 0.82401206086338 0.84973387433846 0.33333333333333 126.904 > 49 77 I 0.32401206086338 0.84973387433846 0.66666666666667 126.904 > 49 78 I 0.82401206086338 0.84973387433846 0.66666666666667 126.904 > 49 79 I 0.17598793913662 0.84973387433846 0.16666666666667 126.904 > 55 80 I 0.67598793913662 0.84973387433846 0.16666666666667 126.904 > 55 81 I 0.17598793913662 0.84973387433846 0.50000000000000 126.904 > 55 82 I 0.67598793913662 0.84973387433846 0.50000000000000 126.904 > 55 83 I 0.17598793913662 0.84973387433846 0.83333333333333 126.904 > 55 84 I 0.67598793913662 0.84973387433846 0.83333333333333 126.904 > 55 85 I 0.42598793913662 0.65026612566154 0.16666666666667 126.904 > 61 86 I 0.92598793913662 0.65026612566154 0.16666666666667 126.904 > 61 87 I 0.42598793913662 0.65026612566154 0.50000000000000 126.904 > 61 88 I 0.92598793913662 0.65026612566154 0.50000000000000 126.904 > 61 89 I 0.42598793913662 0.65026612566154 0.83333333333333 126.904 > 61 90 I 0.92598793913662 0.65026612566154 0.83333333333333 126.904 > 61 91 I 0.07401206086338 0.65026612566154 0.00000000000000 126.904 > 67 92 I 0.57401206086338 0.65026612566154 0.00000000000000 126.904 > 67 93 I 0.07401206086338 0.65026612566154 0.33333333333333 126.904 > 67 94 I 0.57401206086338 0.65026612566154 0.33333333333333 126.904 > 67 95 I 0.07401206086338 0.65026612566154 0.66666666666667 126.904 > 67 96 I 0.57401206086338 0.65026612566154 0.66666666666667 126.904 > 67 97 O 0.00000000000000 0.00000000000000 0.08333333333333 15.999 > 97 98 O 0.50000000000000 0.00000000000000 0.08333333333333 15.999 > 97 99 O 0.00000000000000 0.00000000000000 0.41666666666667 15.999 > 97 100 O 0.50000000000000 0.00000000000000 0.41666666666667 15.999 > 97 101 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 97 102 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 97 103 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 103 104 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 103 105 O 0.00000000000000 0.00000000000000 0.58333333333333 15.999 > 103 106 O 0.50000000000000 0.00000000000000 0.58333333333333 15.999 > 103 107 O 0.00000000000000 0.00000000000000 0.91666666666667 15.999 > 103 108 O 0.50000000000000 0.00000000000000 0.91666666666667 15.999 > 103 109 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 97 110 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 97 111 O 0.25000000000000 0.50000000000000 0.58333333333333 15.999 > 97 112 O 0.75000000000000 0.50000000000000 0.58333333333333 15.999 > 97 113 O 0.25000000000000 0.50000000000000 0.91666666666667 15.999 > 97 114 O 0.75000000000000 0.50000000000000 0.91666666666667 15.999 > 97 115 O 0.25000000000000 0.50000000000000 0.08333333333333 15.999 > 103 116 O 0.75000000000000 0.50000000000000 0.08333333333333 15.999 > 103 117 O 0.25000000000000 0.50000000000000 0.41666666666667 15.999 > 103 118 O 0.75000000000000 0.50000000000000 0.41666666666667 15.999 > 103 119 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 103 120 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 103----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.0801549 0.0000000 0.0000000 0.0000000 4.0745898 0.0000000 0.0000000 0.0000000 4.1967395-------------------------- Born effective charges -------------------------- 1 Sr 2.5099915 0.3460479 0.0000000 0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 2 Sr 2.5099915 0.3460479 0.0000000 0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 3 Sr 2.5099915 -0.3460479 0.0000000 -0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 4 Sr 2.5099915 -0.3460479 0.0000000 -0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 5 I -1.1692215 0.0063986 0.0000000 0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 6 I -1.1692215 -0.0063986 0.0000000 -0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 7 I -1.1692215 0.0063986 0.0000000 0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 8 I -1.1692215 -0.0063986 0.0000000 -0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 9 O -2.6815401 0.0000000 0.0000000 0.0000000 -2.1811678 0.0000000 0.0000000 0.0000000 -2.9295586 10 O -2.6815401 0.0000000 0.0000000 0.0000000 -2.1811678 0.0000000 0.0000000 0.0000000 -2.9295586----------------------------------------------------------------------------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[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yx) -0.00000000 (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 2026-01-08 10:50:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 10:50:12]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 1 3]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: Ibam (72)------------------------------ primitive cell ------------------------------Lattice vectors: a -3.695501720000000 6.472538650000001 3.222749619999999 b 3.695501720000000 -6.472538650000001 3.222749619999999 c 3.695501720000000 6.472538650000001 -3.222749619999999Atomic positions (fractional): 1 Sr 0.40992432769825 0.32689147313481 0.73681580083306 87.620 2 Sr 0.59007567230175 0.67310852686519 0.26318419916694 87.620 3 Sr 0.09007567230175 0.82689147313481 0.91696714543656 87.620 4 Sr 0.90992432769825 0.17310852686519 0.08303285456344 87.620 5 I 0.84973387433846 0.64802412172676 0.49775799606522 126.904 6 I 0.34973387433846 0.85197587827324 0.20170975261169 126.904 7 I 0.15026612566154 0.35197587827324 0.50224200393478 126.904 8 I 0.65026612566154 0.14802412172676 0.79829024738831 126.904 9 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 10 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 14.782006880000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.945077300000001 0.000000000000000 c 0.000000000000000 0.000000000000000 19.336497719999997Atomic positions (fractional): 1 Sr 0.16344573656740 0.40992432769825 0.00000000000000 87.620 > 1 2 Sr 0.66344573656740 0.40992432769825 0.00000000000000 87.620 > 1 3 Sr 0.16344573656740 0.40992432769825 0.33333333333333 87.620 > 1 4 Sr 0.66344573656740 0.40992432769825 0.33333333333333 87.620 > 1 5 Sr 0.16344573656740 0.40992432769825 0.66666666666667 87.620 > 1 6 Sr 0.66344573656740 0.40992432769825 0.66666666666667 87.620 > 1 7 Sr 0.08655426343260 0.09007567230175 0.16666666666667 87.620 > 7 8 Sr 0.58655426343260 0.09007567230175 0.16666666666667 87.620 > 7 9 Sr 0.08655426343260 0.09007567230175 0.50000000000000 87.620 > 7 10 Sr 0.58655426343260 0.09007567230175 0.50000000000000 87.620 > 7 11 Sr 0.08655426343260 0.09007567230175 0.83333333333333 87.620 > 7 12 Sr 0.58655426343260 0.09007567230175 0.83333333333333 87.620 > 7 13 Sr 0.41344573656740 0.09007567230175 0.00000000000000 87.620 > 13 14 Sr 0.91344573656740 0.09007567230175 0.00000000000000 87.620 > 13 15 Sr 0.41344573656740 0.09007567230175 0.33333333333333 87.620 > 13 16 Sr 0.91344573656740 0.09007567230175 0.33333333333333 87.620 > 13 17 Sr 0.41344573656740 0.09007567230175 0.66666666666667 87.620 > 13 18 Sr 0.91344573656740 0.09007567230175 0.66666666666667 87.620 > 13 19 Sr 0.33655426343260 0.40992432769825 0.16666666666667 87.620 > 19 20 Sr 0.83655426343260 0.40992432769825 0.16666666666667 87.620 > 19 21 Sr 0.33655426343260 0.40992432769825 0.50000000000000 87.620 > 19 22 Sr 0.83655426343260 0.40992432769825 0.50000000000000 87.620 > 19 23 Sr 0.33655426343260 0.40992432769825 0.83333333333333 87.620 > 19 24 Sr 0.83655426343260 0.40992432769825 0.83333333333333 87.620 > 19 25 Sr 0.41344573656740 0.90992432769825 0.16666666666667 87.620 > 1 26 Sr 0.91344573656740 0.90992432769825 0.16666666666667 87.620 > 1 27 Sr 0.41344573656740 0.90992432769825 0.50000000000000 87.620 > 1 28 Sr 0.91344573656740 0.90992432769825 0.50000000000000 87.620 > 1 29 Sr 0.41344573656740 0.90992432769825 0.83333333333333 87.620 > 1 30 Sr 0.91344573656740 0.90992432769825 0.83333333333333 87.620 > 1 31 Sr 0.33655426343260 0.59007567230175 0.00000000000000 87.620 > 7 32 Sr 0.83655426343260 0.59007567230175 0.00000000000000 87.620 > 7 33 Sr 0.33655426343260 0.59007567230175 0.33333333333333 87.620 > 7 34 Sr 0.83655426343260 0.59007567230175 0.33333333333333 87.620 > 7 35 Sr 0.33655426343260 0.59007567230175 0.66666666666667 87.620 > 7 36 Sr 0.83655426343260 0.59007567230175 0.66666666666667 87.620 > 7 37 Sr 0.16344573656740 0.59007567230175 0.16666666666667 87.620 > 13 38 Sr 0.66344573656740 0.59007567230175 0.16666666666667 87.620 > 13 39 Sr 0.16344573656740 0.59007567230175 0.50000000000000 87.620 > 13 40 Sr 0.66344573656740 0.59007567230175 0.50000000000000 87.620 > 13 41 Sr 0.16344573656740 0.59007567230175 0.83333333333333 87.620 > 13 42 Sr 0.66344573656740 0.59007567230175 0.83333333333333 87.620 > 13 43 Sr 0.08655426343260 0.90992432769825 0.00000000000000 87.620 > 19 44 Sr 0.58655426343260 0.90992432769825 0.00000000000000 87.620 > 19 45 Sr 0.08655426343260 0.90992432769825 0.33333333333333 87.620 > 19 46 Sr 0.58655426343260 0.90992432769825 0.33333333333333 87.620 > 19 47 Sr 0.08655426343260 0.90992432769825 0.66666666666667 87.620 > 19 48 Sr 0.58655426343260 0.90992432769825 0.66666666666667 87.620 > 19 49 I 0.07401206086338 0.34973387433846 0.16666666666667 126.904 > 49 50 I 0.57401206086338 0.34973387433846 0.16666666666667 126.904 > 49 51 I 0.07401206086338 0.34973387433846 0.50000000000000 126.904 > 49 52 I 0.57401206086338 0.34973387433846 0.50000000000000 126.904 > 49 53 I 0.07401206086338 0.34973387433846 0.83333333333333 126.904 > 49 54 I 0.57401206086338 0.34973387433846 0.83333333333333 126.904 > 49 55 I 0.42598793913662 0.34973387433846 0.00000000000000 126.904 > 55 56 I 0.92598793913662 0.34973387433846 0.00000000000000 126.904 > 55 57 I 0.42598793913662 0.34973387433846 0.33333333333333 126.904 > 55 58 I 0.92598793913662 0.34973387433846 0.33333333333333 126.904 > 55 59 I 0.42598793913662 0.34973387433846 0.66666666666667 126.904 > 55 60 I 0.92598793913662 0.34973387433846 0.66666666666667 126.904 > 55 61 I 0.17598793913662 0.15026612566154 0.00000000000000 126.904 > 61 62 I 0.67598793913662 0.15026612566154 0.00000000000000 126.904 > 61 63 I 0.17598793913662 0.15026612566154 0.33333333333333 126.904 > 61 64 I 0.67598793913662 0.15026612566154 0.33333333333333 126.904 > 61 65 I 0.17598793913662 0.15026612566154 0.66666666666667 126.904 > 61 66 I 0.67598793913662 0.15026612566154 0.66666666666667 126.904 > 61 67 I 0.32401206086338 0.15026612566154 0.16666666666667 126.904 > 67 68 I 0.82401206086338 0.15026612566154 0.16666666666667 126.904 > 67 69 I 0.32401206086338 0.15026612566154 0.50000000000000 126.904 > 67 70 I 0.82401206086338 0.15026612566154 0.50000000000000 126.904 > 67 71 I 0.32401206086338 0.15026612566154 0.83333333333333 126.904 > 67 72 I 0.82401206086338 0.15026612566154 0.83333333333333 126.904 > 67 73 I 0.32401206086338 0.84973387433846 0.00000000000000 126.904 > 49 74 I 0.82401206086338 0.84973387433846 0.00000000000000 126.904 > 49 75 I 0.32401206086338 0.84973387433846 0.33333333333333 126.904 > 49 76 I 0.82401206086338 0.84973387433846 0.33333333333333 126.904 > 49 77 I 0.32401206086338 0.84973387433846 0.66666666666667 126.904 > 49 78 I 0.82401206086338 0.84973387433846 0.66666666666667 126.904 > 49 79 I 0.17598793913662 0.84973387433846 0.16666666666667 126.904 > 55 80 I 0.67598793913662 0.84973387433846 0.16666666666667 126.904 > 55 81 I 0.17598793913662 0.84973387433846 0.50000000000000 126.904 > 55 82 I 0.67598793913662 0.84973387433846 0.50000000000000 126.904 > 55 83 I 0.17598793913662 0.84973387433846 0.83333333333333 126.904 > 55 84 I 0.67598793913662 0.84973387433846 0.83333333333333 126.904 > 55 85 I 0.42598793913662 0.65026612566154 0.16666666666667 126.904 > 61 86 I 0.92598793913662 0.65026612566154 0.16666666666667 126.904 > 61 87 I 0.42598793913662 0.65026612566154 0.50000000000000 126.904 > 61 88 I 0.92598793913662 0.65026612566154 0.50000000000000 126.904 > 61 89 I 0.42598793913662 0.65026612566154 0.83333333333333 126.904 > 61 90 I 0.92598793913662 0.65026612566154 0.83333333333333 126.904 > 61 91 I 0.07401206086338 0.65026612566154 0.00000000000000 126.904 > 67 92 I 0.57401206086338 0.65026612566154 0.00000000000000 126.904 > 67 93 I 0.07401206086338 0.65026612566154 0.33333333333333 126.904 > 67 94 I 0.57401206086338 0.65026612566154 0.33333333333333 126.904 > 67 95 I 0.07401206086338 0.65026612566154 0.66666666666667 126.904 > 67 96 I 0.57401206086338 0.65026612566154 0.66666666666667 126.904 > 67 97 O 0.00000000000000 0.00000000000000 0.08333333333333 15.999 > 97 98 O 0.50000000000000 0.00000000000000 0.08333333333333 15.999 > 97 99 O 0.00000000000000 0.00000000000000 0.41666666666667 15.999 > 97 100 O 0.50000000000000 0.00000000000000 0.41666666666667 15.999 > 97 101 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 97 102 O 0.50000000000000 0.00000000000000 0.75000000000000 15.999 > 97 103 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 103 104 O 0.50000000000000 0.00000000000000 0.25000000000000 15.999 > 103 105 O 0.00000000000000 0.00000000000000 0.58333333333333 15.999 > 103 106 O 0.50000000000000 0.00000000000000 0.58333333333333 15.999 > 103 107 O 0.00000000000000 0.00000000000000 0.91666666666667 15.999 > 103 108 O 0.50000000000000 0.00000000000000 0.91666666666667 15.999 > 103 109 O 0.25000000000000 0.50000000000000 0.25000000000000 15.999 > 97 110 O 0.75000000000000 0.50000000000000 0.25000000000000 15.999 > 97 111 O 0.25000000000000 0.50000000000000 0.58333333333333 15.999 > 97 112 O 0.75000000000000 0.50000000000000 0.58333333333333 15.999 > 97 113 O 0.25000000000000 0.50000000000000 0.91666666666667 15.999 > 97 114 O 0.75000000000000 0.50000000000000 0.91666666666667 15.999 > 97 115 O 0.25000000000000 0.50000000000000 0.08333333333333 15.999 > 103 116 O 0.75000000000000 0.50000000000000 0.08333333333333 15.999 > 103 117 O 0.25000000000000 0.50000000000000 0.41666666666667 15.999 > 103 118 O 0.75000000000000 0.50000000000000 0.41666666666667 15.999 > 103 119 O 0.25000000000000 0.50000000000000 0.75000000000000 15.999 > 103 120 O 0.75000000000000 0.50000000000000 0.75000000000000 15.999 > 103----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.0801549 0.0000000 0.0000000 0.0000000 4.0745898 0.0000000 0.0000000 0.0000000 4.1967395-------------------------- Born effective charges -------------------------- 1 Sr 2.5099915 0.3460479 0.0000000 0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 2 Sr 2.5099915 0.3460479 0.0000000 0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 3 Sr 2.5099915 -0.3460479 0.0000000 -0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 4 Sr 2.5099915 -0.3460479 0.0000000 -0.3523699 2.5591522 0.0000000 0.0000000 0.0000000 2.6369761 5 I -1.1692215 0.0063986 0.0000000 0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 6 I -1.1692215 -0.0063986 0.0000000 -0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 7 I -1.1692215 0.0063986 0.0000000 0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 8 I -1.1692215 -0.0063986 0.0000000 -0.0278002 -1.4685683 0.0000000 0.0000000 0.0000000 -1.1721968 9 O -2.6815401 0.0000000 0.0000000 0.0000000 -2.1811678 0.0000000 0.0000000 0.0000000 -2.9295586 10 O -2.6815401 0.0000000 0.0000000 0.0000000 -2.1811678 0.0000000 0.0000000 0.0000000 -2.9295586----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 1 4 112 ]Grid generation matrix: [ 0 7 7 ] [ 4 0 4 ] [ 8 8 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.61, Number of G-points: 281, Lambda: 0.13Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/92) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.523 ( 0.000 0.000 0.000) 0.000 1.612 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.370 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.154 ( 0.000 0.000 0.000) 0.000 3.198 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.632 ( 0.000 0.000 0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 5.014 ( 0.000 0.000 0.000) 0.000 5.856 ( 0.000 0.000 0.000) 0.000 8.437 ( 0.000 0.000 0.000) 0.000 9.356 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.630 ( 0.000 0.000 0.000) 0.000 11.198 ( 0.000 0.000 0.000) 0.000 13.532 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/92) =======================q-point: ( 0.00 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.722 ( 0.000 -18.140 8.614) 20.082 0.752 ( 0.000 -2.619 16.705) 16.909 1.179 ( -0.000 1.514 -8.087) 8.228 1.307 ( 0.000 -6.076 19.128) 20.070 1.383 ( -0.000 7.389 -1.347) 7.511 1.496 ( -0.000 0.702 -1.372) 1.541 1.842 ( -0.000 0.287 -1.073) 1.111 1.915 ( 0.000 -3.128 1.437) 3.443 1.999 ( -0.000 12.416 -0.856) 12.445 2.167 ( 0.000 -3.704 3.485) 5.086 2.248 ( -0.000 4.023 -2.790) 4.896 2.361 ( -0.000 0.218 -8.195) 8.198 2.393 ( 0.000 -4.363 -0.761) 4.429 2.444 ( 0.000 -1.725 2.351) 2.916 2.615 ( -0.000 11.028 16.955) 20.226 2.627 ( 0.000 -3.595 0.512) 3.631 2.859 ( 0.000 -2.885 -6.145) 6.789 3.052 ( -0.000 3.799 -2.912) 4.786 3.132 ( 0.000 -1.465 -4.666) 4.890 3.734 ( 0.000 -11.117 7.082) 13.181 3.879 ( -0.000 4.382 8.747) 9.783 4.111 ( -0.000 -0.515 -19.320) 19.326 5.414 ( -0.000 2.040 9.664) 9.877 5.766 ( 0.000 -0.950 -4.232) 4.338 8.679 ( 0.000 0.578 10.853) 10.868 9.383 ( 0.000 -2.346 -1.704) 2.900 10.597 ( 0.000 -6.885 -3.925) 7.925 11.067 ( 0.000 -4.077 -8.730) 9.635 12.459 ( -0.000 20.867 15.116) 25.767 13.313 ( 0.000 -3.660 -12.100) 12.642======================= Grid point 2 (3/92) =======================q-point: ( 0.00 -0.50 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( 0.000 -5.966 3.050) 6.701 1.094 ( -0.000 5.966 -3.050) 6.701 1.207 ( 0.000 -0.670 -0.345) 0.754 1.207 ( -0.000 0.670 0.345) 0.754 1.600 ( 0.000 -6.687 -5.934) 8.940 1.600 ( -0.000 6.687 5.934) 8.940 1.806 ( 0.000 -6.599 0.983) 6.672 1.806 ( -0.000 6.599 -0.983) 6.672 1.948 ( 0.000 -9.226 -5.845) 10.922 1.948 ( -0.000 9.226 5.845) 10.922 2.266 ( -0.000 1.242 -6.582) 6.698 2.266 ( 0.000 -1.242 6.582) 6.698 2.476 ( -0.000 0.546 -3.516) 3.559 2.476 ( 0.000 -0.546 3.516) 3.559 2.856 ( 0.000 -5.006 2.561) 5.623 2.856 ( -0.000 5.006 -2.561) 5.623 2.874 ( 0.000 -5.856 3.065) 6.610 2.874 ( -0.000 5.856 -3.065) 6.610 3.280 ( -0.000 -2.787 -21.027) 21.211 3.280 ( 0.000 2.787 21.027) 21.211 4.065 ( 0.000 -8.068 -1.899) 8.288 4.065 ( -0.000 8.068 1.899) 8.288 5.626 ( 0.000 -2.530 -4.753) 5.385 5.626 ( -0.000 2.530 4.753) 5.385 9.136 ( 0.000 -3.601 -13.312) 13.790 9.136 ( -0.000 3.601 13.312) 13.790 10.738 ( 0.000 -2.311 -9.390) 9.670 10.738 ( -0.000 2.311 9.390) 9.670 12.834 ( 0.000 -10.571 -18.230) 21.074 12.834 ( -0.000 10.571 18.230) 21.074======================= Grid point 5 (4/92) =======================q-point: (-0.01 -0.12 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.383 ( 0.360 5.759 -13.489) 14.671 0.636 ( 7.548 13.539 -10.021) 18.457 0.994 ( 13.564 12.525 -20.432) 27.537 1.300 ( -5.727 -2.909 8.415) 10.587 1.411 ( 1.021 -10.475 0.579) 10.541 1.510 ( -3.821 -1.984 1.140) 4.454 1.782 ( -3.932 -4.224 -5.155) 7.738 1.835 ( -5.512 0.117 0.248) 5.519 2.062 ( 1.229 -5.460 -0.512) 5.620 2.085 ( -3.908 8.937 -2.667) 10.112 2.177 ( -2.083 -7.907 -5.964) 10.120 2.318 ( 2.350 0.574 2.326) 3.356 2.434 ( 1.137 3.388 5.034) 6.173 2.448 ( 3.649 3.214 -3.474) 5.976 2.624 ( 6.874 -0.516 7.821) 10.425 2.688 ( 6.255 -4.641 -2.483) 8.175 3.016 ( 0.786 0.128 6.839) 6.885 3.107 ( 0.001 -2.727 1.896) 3.322 3.196 ( -2.473 0.407 4.016) 4.734 3.545 ( -6.858 6.526 -5.526) 10.961 3.735 ( 0.319 0.162 -8.605) 8.612 4.518 ( 2.586 -0.227 20.141) 20.308 5.240 ( 4.073 -1.060 -13.516) 14.156 5.864 ( 2.752 0.802 2.742) 3.967 8.503 ( -0.368 -0.015 -6.482) 6.493 9.373 ( -0.216 0.526 -1.219) 1.345 10.615 ( -4.956 6.463 1.203) 8.233 10.987 ( -12.672 4.176 -15.953) 20.797 12.301 ( 7.892 -19.964 5.160) 22.078 13.481 ( -1.341 2.610 6.551) 7.178======================= Grid point 6 (5/92) =======================q-point: (-0.01 0.13 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.343 ( 9.650 -0.000 10.237) 14.069 0.412 ( 7.916 -0.000 12.284) 14.614 0.884 ( 14.537 -0.000 26.683) 30.386 1.328 ( -6.350 0.000 -9.450) 11.385 1.526 ( -3.643 0.000 -2.151) 4.231 1.536 ( 3.101 -0.000 -2.625) 4.062 1.835 ( -5.789 0.000 -0.960) 5.868 1.884 ( -6.855 0.000 7.561) 10.206 1.900 ( -3.590 0.000 -2.803) 4.555 2.185 ( -7.614 0.000 15.548) 17.312 2.226 ( 2.831 -0.000 2.054) 3.498 2.332 ( 1.643 -0.000 -0.364) 1.683 2.380 ( 2.226 0.000 -10.011) 10.255 2.419 ( 1.849 -0.000 1.006) 2.105 2.626 ( 7.115 -0.000 -7.858) 10.601 2.819 ( 2.243 0.000 -7.651) 7.973 3.074 ( 2.392 -0.000 -5.311) 5.825 3.122 ( -0.195 0.000 -2.561) 2.568 3.142 ( 1.683 -0.000 -2.276) 2.830 3.381 ( 0.539 -0.000 10.780) 10.794 3.734 ( -0.068 -0.000 10.048) 10.048 4.518 ( 2.014 0.000 -20.040) 20.141 5.248 ( 3.445 -0.000 13.921) 14.341 5.856 ( 2.806 -0.000 -2.665) 3.870 8.503 ( -0.354 -0.000 6.713) 6.723 9.365 ( -0.078 -0.000 0.412) 0.419 10.535 ( -4.797 0.000 -2.627) 5.469 10.949 ( -10.629 0.000 20.019) 22.665 12.566 ( -2.830 0.000 -10.594) 10.966 13.454 ( -1.060 0.000 -6.790) 6.872======================= Grid point 7 (6/92) =======================q-point: (-0.01 0.38 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.881 ( 1.308 -10.625 4.884) 11.767 1.031 ( -0.321 -3.433 10.982) 11.511 1.140 ( 1.696 1.718 5.494) 6.001 1.290 ( -1.322 3.932 -5.505) 6.893 1.439 ( -4.015 -3.231 0.632) 5.192 1.566 ( 2.240 0.029 3.146) 3.862 1.758 ( -1.920 -2.863 -4.239) 5.464 1.982 ( -0.179 7.244 -0.282) 7.252 1.995 ( -3.127 -1.301 -7.484) 8.214 2.085 ( 1.835 -1.724 4.591) 5.236 2.215 ( 2.333 9.280 -3.360) 10.141 2.292 ( -4.924 -1.612 5.039) 7.228 2.397 ( 1.644 -0.673 -2.031) 2.698 2.531 ( 2.318 1.050 1.166) 2.799 2.657 ( 1.029 -7.372 2.760) 7.939 2.785 ( 0.661 -3.973 1.376) 4.256 2.929 ( -0.745 5.663 10.480) 11.936 3.007 ( -0.029 2.924 -2.980) 4.175 3.053 ( -0.733 3.323 1.578) 3.751 3.682 ( 0.585 0.047 -21.499) 21.507 3.868 ( 1.350 -8.619 5.572) 10.352 4.105 ( 2.020 3.035 7.051) 7.938 5.616 ( 4.429 1.662 5.905) 7.566 5.717 ( 3.759 -1.063 -4.202) 5.737 8.910 ( -0.789 1.362 13.411) 13.503 9.270 ( -1.027 -3.120 -8.526) 9.137 10.589 ( -1.080 -0.972 6.121) 6.291 10.917 ( 4.030 -3.256 -12.033) 13.101 12.635 ( -10.620 11.134 16.100) 22.270 13.007 ( -2.178 -4.474 -17.424) 18.121======================= Grid point 8 (7/92) =======================q-point: (-0.01 -0.37 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( -3.841 4.283 -8.277) 10.080 1.078 ( 0.157 -1.633 -4.148) 4.460 1.138 ( 1.288 -0.492 -4.163) 4.385 1.206 ( 2.336 -0.870 3.104) 3.981 1.468 ( -2.915 -1.950 -3.968) 5.295 1.641 ( -1.412 9.235 0.690) 9.368 1.751 ( -1.315 -11.285 -3.138) 11.787 1.824 ( -0.520 0.395 1.549) 1.681 2.040 ( 3.065 -2.135 8.650) 9.422 2.098 ( -1.900 2.393 10.855) 11.277 2.137 ( 2.291 2.987 -8.888) 9.652 2.338 ( -2.313 3.140 -1.643) 4.232 2.416 ( 1.659 1.149 1.604) 2.578 2.509 ( -0.553 -0.903 0.140) 1.068 2.778 ( 1.011 5.116 -3.533) 6.299 2.818 ( -0.466 -2.958 -18.175) 18.420 2.877 ( 0.599 1.659 1.259) 2.167 2.920 ( 1.959 -6.286 0.787) 6.631 2.990 ( -2.501 -1.752 3.356) 4.538 3.686 ( 0.691 0.550 19.407) 19.427 3.999 ( 1.037 -1.190 -5.770) 5.982 4.045 ( 1.372 2.375 -5.100) 5.791 5.575 ( 5.341 -2.333 -5.969) 8.343 5.744 ( 3.183 1.614 3.807) 5.218 8.877 ( -0.526 -1.867 -12.249) 12.402 9.341 ( -1.711 3.779 8.153) 9.148 10.622 ( -2.012 2.383 -0.980) 3.269 10.992 ( 3.718 4.067 13.576) 14.652 12.373 ( -7.309 -14.581 -22.257) 27.593 13.118 ( -3.486 6.381 15.468) 17.092======================= Grid point 9 (8/92) =======================q-point: (-0.02 -0.23 0.52)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 226Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.745 ( 1.713 4.155 -11.331) 12.190 1.049 ( -4.021 -0.825 1.549) 4.387 1.095 ( 4.300 1.303 -5.637) 7.209 1.269 ( 1.221 -3.782 -1.791) 4.359 1.359 ( -4.080 -1.652 1.329) 4.598 1.610 ( -0.668 8.035 -2.486) 8.438 1.729 ( 0.253 -8.529 1.400) 8.647 1.802 ( -2.235 -0.577 -2.005) 3.057 1.959 ( 3.925 0.445 -13.322) 13.895 2.216 ( -2.569 0.692 -1.891) 3.264 2.240 ( -1.352 6.616 5.224) 8.537 2.300 ( -1.500 -0.467 -10.261) 10.381 2.365 ( 2.319 1.888 8.672) 9.173 2.542 ( 2.239 -0.906 7.110) 7.509 2.593 ( -1.059 -1.770 -0.372) 2.096 2.766 ( 1.855 3.552 -1.416) 4.250 2.935 ( 1.111 -1.808 3.068) 3.730 2.976 ( -1.563 -6.222 2.658) 6.943 3.033 ( -0.500 1.454 2.904) 3.286 3.770 ( 0.046 1.840 -12.204) 12.342 3.937 ( 2.382 -2.533 -10.804) 11.350 4.141 ( 0.418 0.722 20.978) 20.995 5.560 ( 6.969 -1.389 -9.474) 11.843 5.880 ( 3.257 0.784 3.388) 4.765 8.648 ( -0.725 -0.552 -9.891) 9.933 9.387 ( -1.784 1.803 1.311) 2.855 10.567 ( -6.865 6.232 2.711) 9.660 11.266 ( 4.423 4.098 -9.800) 11.506 11.873 ( -6.597 -14.179 2.101) 15.779 13.319 ( -3.110 3.215 11.965) 12.773======================= Grid point 10 (9/92) =======================q-point: (-0.02 0.02 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.453 ( 10.575 2.273 0.000) 10.817 0.749 ( 16.936 2.613 0.000) 17.136 1.078 ( 12.616 14.196 0.000) 18.992 1.202 ( -11.212 0.093 -0.000) 11.212 1.388 ( -2.146 -12.217 -0.000) 12.404 1.455 ( -1.304 -2.552 -0.000) 2.866 1.651 ( -4.229 -1.321 -0.000) 4.431 1.653 ( -10.198 0.604 -0.000) 10.216 1.956 ( -2.109 4.002 -0.000) 4.524 2.043 ( -1.334 4.326 -0.000) 4.527 2.236 ( 2.351 -7.454 0.000) 7.816 2.428 ( 1.112 0.739 0.000) 1.335 2.456 ( 5.277 4.587 0.000) 6.992 2.565 ( 2.146 -0.429 0.000) 2.188 2.746 ( 2.852 -7.262 0.000) 7.802 2.881 ( 7.325 -0.806 0.000) 7.369 3.100 ( -0.060 0.157 -0.000) 0.168 3.109 ( -1.370 -1.696 -0.000) 2.180 3.230 ( 0.286 0.312 0.000) 0.423 3.270 ( -9.068 1.644 -0.000) 9.215 3.581 ( -2.162 0.768 -0.000) 2.294 4.970 ( 7.720 0.968 0.000) 7.780 5.003 ( -0.225 -0.466 -0.000) 0.517 5.956 ( 3.304 0.531 0.000) 3.347 8.432 ( -0.281 0.167 -0.000) 0.327 9.360 ( 0.220 -0.123 0.000) 0.252 10.525 ( -10.488 8.223 -0.000) 13.328 10.535 ( 0.144 0.016 0.000) 0.144 12.539 ( -0.051 -11.106 -0.000) 11.106 13.517 ( -1.304 1.663 -0.000) 2.114======================= Grid point 11 (10/92) =======================q-point: (-0.02 0.27 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.738 ( 9.447 -0.000 8.876) 12.962 0.761 ( 5.795 -0.000 9.568) 11.186 1.118 ( -2.319 0.000 0.926) 2.497 1.323 ( -4.516 0.000 0.012) 4.516 1.387 ( -3.429 0.000 -4.900) 5.981 1.583 ( 1.934 -0.000 0.729) 2.067 1.776 ( -0.243 0.000 -0.290) 0.378 1.856 ( 1.464 -0.000 11.673) 11.764 1.893 ( -6.104 0.000 6.735) 9.089 2.206 ( -1.530 0.000 -5.301) 5.518 2.266 ( 2.695 -0.000 -6.674) 7.198 2.324 ( -0.574 0.000 -1.529) 1.634 2.376 ( -3.245 -0.000 16.158) 16.481 2.509 ( 4.080 -0.000 -2.786) 4.940 2.602 ( 3.294 -0.000 -1.280) 3.534 2.683 ( -0.872 0.000 -5.470) 5.539 2.949 ( -3.894 0.000 -5.788) 6.976 3.087 ( -0.194 0.000 -1.082) 1.100 3.131 ( 1.712 -0.000 -2.720) 3.214 3.644 ( 3.487 -0.000 11.922) 12.422 3.977 ( 0.902 -0.000 12.053) 12.087 4.127 ( 0.900 0.000 -22.300) 22.319 5.584 ( 5.492 -0.000 9.957) 11.371 5.863 ( 3.925 -0.000 -3.402) 5.195 8.663 ( -1.087 -0.000 10.790) 10.844 9.336 ( -0.448 0.000 -3.199) 3.230 10.459 ( -1.566 0.000 2.838) 3.242 11.149 ( 4.727 -0.000 3.495) 5.878 12.233 ( -16.989 0.000 -0.210) 16.990 13.240 ( -0.786 0.000 -13.043) 13.066======================= Grid point 12 (11/92) =======================q-point: (-0.02 0.52 -0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.013 ( 3.827 -3.971 4.278) 6.980 1.127 ( -1.718 1.767 -4.570) 5.192 1.158 ( 0.266 -2.924 0.439) 2.969 1.292 ( 0.191 2.912 0.217) 2.926 1.398 ( -2.559 -4.124 3.237) 5.834 1.521 ( -5.757 -6.595 -4.650) 9.913 1.705 ( 1.411 3.071 -0.830) 3.480 1.869 ( 2.609 -3.863 3.310) 5.717 1.942 ( -0.574 6.037 -2.247) 6.467 2.120 ( -0.630 6.840 -0.204) 6.872 2.289 ( -2.249 -0.953 4.038) 4.720 2.319 ( -2.788 0.265 4.569) 5.359 2.360 ( 1.385 1.296 -2.296) 2.978 2.516 ( -1.421 4.234 -2.549) 5.143 2.733 ( 1.145 -6.963 1.970) 7.326 2.804 ( 0.907 -6.332 -0.562) 6.421 2.944 ( 1.828 2.784 -1.954) 3.861 3.024 ( 1.011 3.780 0.459) 3.940 3.252 ( 0.550 -0.293 -23.619) 23.627 3.312 ( -1.634 2.628 21.213) 21.438 4.020 ( 5.342 -5.097 2.365) 7.753 4.187 ( -0.057 2.078 -1.608) 2.628 5.745 ( 5.741 -0.666 -2.966) 6.496 5.785 ( 4.109 0.927 2.648) 4.976 9.062 ( -0.111 -1.526 -10.959) 11.065 9.144 ( -2.374 1.809 12.769) 13.113 10.736 ( 1.812 -1.318 -11.294) 11.514 10.788 ( 0.382 0.732 14.460) 14.483 12.548 ( -3.427 -4.226 -24.205) 24.809 12.769 ( -10.137 4.753 19.501) 22.487======================= Grid point 13 (12/92) =======================q-point: (-0.03 -0.35 -0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.988 ( -1.886 2.854 -4.813) 5.905 1.072 ( 1.862 0.365 -7.968) 8.191 1.156 ( 1.072 -1.085 0.442) 1.588 1.248 ( -2.251 -5.511 -3.011) 6.671 1.308 ( 0.262 0.574 -1.073) 1.245 1.475 ( 0.987 -10.170 2.182) 10.448 1.748 ( -0.571 7.277 -1.072) 7.378 1.908 ( 0.718 4.943 -0.686) 5.042 2.018 ( -1.282 -0.421 8.732) 8.835 2.155 ( -0.472 0.231 3.864) 3.899 2.215 ( -2.625 -0.254 -2.845) 3.879 2.334 ( -2.699 -4.642 4.416) 6.952 2.427 ( 1.857 7.122 1.812) 7.580 2.487 ( 0.678 3.286 3.007) 4.506 2.739 ( -0.139 -2.784 -15.426) 15.675 2.779 ( -0.373 -3.288 -11.630) 12.092 2.816 ( 0.047 -5.804 2.069) 6.162 2.978 ( 3.217 3.120 -0.315) 4.493 3.062 ( 0.185 4.046 1.632) 4.367 3.711 ( -0.001 0.145 20.626) 20.626 4.038 ( -2.181 0.423 -9.286) 9.548 4.109 ( 3.703 -2.183 -4.862) 6.490 5.779 ( 3.359 -0.318 -4.092) 5.304 5.881 ( 1.141 0.352 2.300) 2.592 8.845 ( 0.507 -0.208 -11.707) 11.720 9.286 ( -2.940 1.091 7.333) 7.975 10.573 ( -1.441 1.011 -5.807) 6.068 11.178 ( 0.788 -1.470 23.675) 23.734 11.973 ( 1.216 -1.201 -30.643) 30.691 12.997 ( -4.726 1.188 18.081) 18.726======================= Grid point 14 (13/92) =======================q-point: (-0.03 -0.10 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.738 ( 8.805 3.763 -3.147) 10.079 0.920 ( -9.363 -1.498 -1.830) 9.657 1.134 ( 8.448 -3.410 -0.372) 9.117 1.263 ( 3.265 2.318 -3.532) 5.339 1.344 ( -3.580 -1.022 4.062) 5.510 1.469 ( -6.263 -1.498 -8.186) 10.415 1.542 ( -1.354 1.006 -10.155) 10.294 1.773 ( 2.966 4.137 -2.348) 5.606 1.927 ( 0.970 -5.644 0.356) 5.738 1.990 ( -2.084 -0.134 -3.675) 4.227 2.211 ( -1.502 3.756 0.351) 4.061 2.409 ( 0.367 0.941 5.112) 5.211 2.538 ( 3.088 1.150 3.763) 5.002 2.587 ( -1.441 -1.041 1.587) 2.383 2.771 ( 0.575 1.569 -0.603) 1.777 2.805 ( 2.046 -0.648 12.441) 12.625 2.972 ( -2.081 -2.541 2.694) 4.248 3.032 ( 0.923 -2.732 4.397) 5.258 3.064 ( -0.907 2.006 1.563) 2.700 3.497 ( 0.123 0.379 -15.104) 15.110 3.712 ( 0.101 -0.654 -13.052) 13.069 4.596 ( 0.827 -0.151 23.501) 23.516 5.418 ( 2.984 -0.506 -16.002) 16.285 5.985 ( 1.311 0.242 2.448) 2.788 8.484 ( -0.268 0.005 -5.523) 5.529 9.369 ( -0.291 0.226 -0.410) 0.552 10.461 ( -5.618 3.946 0.548) 6.888 10.793 ( -1.079 -0.024 -23.984) 24.008 12.211 ( 1.790 -4.216 19.041) 19.585 13.458 ( -1.161 0.917 6.424) 6.593======================= Grid point 15 (14/92) =======================q-point: (-0.03 0.15 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.715 ( 10.952 -1.838 4.040) 11.818 0.964 ( -7.635 -2.532 2.092) 8.311 1.083 ( 12.298 8.137 -0.178) 14.747 1.233 ( -6.506 0.179 -1.456) 6.669 1.375 ( -3.021 -1.378 -3.456) 4.793 1.511 ( -6.315 -0.355 14.091) 15.446 1.560 ( 5.285 -4.894 8.349) 11.027 1.640 ( -2.033 5.387 2.325) 6.209 1.904 ( -1.162 7.633 2.134) 8.011 2.060 ( -0.838 -5.331 2.727) 6.046 2.248 ( 2.489 -4.529 -2.874) 5.914 2.394 ( 1.763 0.033 -4.907) 5.214 2.524 ( 2.581 0.426 -4.572) 5.267 2.583 ( 1.427 1.768 1.078) 2.515 2.729 ( -1.829 1.073 -1.428) 2.557 2.811 ( 1.203 -0.004 -13.185) 13.240 3.006 ( -2.182 1.298 -5.277) 5.856 3.040 ( -2.444 -3.052 -1.425) 4.162 3.130 ( -0.044 -4.554 -1.016) 4.666 3.474 ( 1.077 1.821 14.285) 14.441 3.710 ( -1.014 0.737 13.617) 13.674 4.593 ( 0.631 0.337 -23.481) 23.492 5.415 ( 2.095 0.639 16.232) 16.379 5.981 ( 1.748 0.181 -2.429) 2.998 8.485 ( -0.259 -0.022 5.682) 5.688 9.366 ( 0.141 0.098 0.011) 0.172 10.429 ( 1.526 -0.196 0.348) 1.577 10.790 ( -1.059 0.330 23.507) 23.533 12.270 ( -6.304 -1.870 -18.944) 20.053 13.442 ( 0.464 0.645 -6.563) 6.611======================= Grid point 16 (15/92) =======================q-point: (-0.03 0.40 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( 1.875 -0.000 7.020) 7.266 1.005 ( 6.749 -0.000 6.061) 9.071 1.183 ( -6.047 0.000 3.700) 7.089 1.223 ( -2.145 0.000 -5.333) 5.749 1.290 ( 3.179 -0.000 7.772) 8.397 1.432 ( -5.609 0.000 -6.455) 8.552 1.853 ( 2.678 -0.000 0.498) 2.724 1.909 ( 0.578 -0.000 -0.176) 0.604 2.020 ( -3.948 0.000 -4.524) 6.004 2.095 ( 3.908 -0.000 1.487) 4.181 2.210 ( 3.291 -0.000 -4.256) 5.380 2.255 ( -3.697 0.000 -0.576) 3.742 2.497 ( 2.113 -0.000 -1.737) 2.736 2.581 ( -0.897 0.000 -2.644) 2.792 2.673 ( 0.904 -0.000 1.575) 1.816 2.756 ( -0.875 0.000 -1.477) 1.717 2.768 ( -2.646 -0.000 21.254) 21.418 3.060 ( -1.492 0.000 -0.170) 1.502 3.107 ( 0.221 0.000 -1.132) 1.153 3.706 ( 0.390 0.000 -21.332) 21.335 3.955 ( 5.280 -0.000 9.414) 10.794 4.152 ( -1.887 0.000 5.343) 5.667 5.794 ( 1.663 -0.000 4.209) 4.526 5.871 ( 2.419 -0.000 -2.360) 3.379 8.868 ( -1.554 -0.000 12.484) 12.580 9.243 ( 1.779 0.000 -7.289) 7.503 10.565 ( 0.334 -0.000 7.950) 7.957 11.099 ( 5.192 0.000 -19.267) 19.954 12.141 ( -13.777 0.000 24.367) 27.993 12.934 ( 1.904 0.000 -19.096) 19.191======================= Grid point 17 (16/92) =======================q-point: (-0.04 -0.46 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.110 ( 0.311 0.000 -3.971) 3.984 1.116 ( -0.824 0.000 2.268) 2.413 1.120 ( -6.443 0.000 -1.470) 6.609 1.279 ( 7.858 -0.000 4.067) 8.848 1.331 ( 0.558 0.000 -3.521) 3.565 1.335 ( 0.678 -0.000 3.315) 3.384 1.821 ( -3.619 0.000 0.283) 3.631 1.868 ( -0.520 0.000 -2.557) 2.610 2.015 ( -2.366 0.000 6.406) 6.829 2.115 ( 6.733 -0.000 -7.202) 9.859 2.192 ( -1.911 0.000 -0.252) 1.927 2.255 ( 4.346 -0.000 0.179) 4.349 2.487 ( -3.337 0.000 -0.675) 3.405 2.538 ( 1.571 -0.000 1.606) 2.247 2.694 ( -0.268 -0.000 1.628) 1.650 2.701 ( 0.143 0.000 -1.446) 1.453 3.022 ( -2.710 0.000 -0.208) 2.718 3.061 ( 1.108 -0.000 0.135) 1.117 3.271 ( -1.274 -0.000 23.153) 23.188 3.301 ( 1.856 0.000 -21.736) 21.815 4.090 ( -5.620 0.000 -3.662) 6.708 4.172 ( 2.832 -0.000 3.249) 4.310 5.831 ( -2.996 0.000 1.979) 3.591 5.847 ( -1.233 0.000 -1.864) 2.235 9.065 ( -1.588 -0.000 10.742) 10.858 9.108 ( 2.685 0.000 -11.692) 11.996 10.761 ( -1.861 -0.000 13.801) 13.926 10.788 ( 0.784 0.000 -15.310) 15.330 12.504 ( -2.510 -0.000 25.158) 25.283 12.614 ( 8.683 -0.000 -22.870) 24.463======================= Grid point 18 (17/92) =======================q-point: (-0.04 -0.21 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.808 ( -7.192 1.786 -5.817) 9.421 1.001 ( 1.678 0.930 -1.586) 2.489 1.134 ( -6.091 -6.231 -6.048) 10.607 1.209 ( 6.988 -2.201 -0.411) 7.338 1.306 ( 2.647 0.866 3.814) 4.723 1.614 ( 2.686 -5.623 3.578) 7.186 1.650 ( -0.028 6.385 -4.450) 7.783 1.865 ( 1.516 1.677 -10.130) 10.379 2.005 ( -3.538 -5.090 -8.118) 10.214 2.165 ( -2.217 3.923 1.029) 4.622 2.228 ( 0.959 2.082 -6.377) 6.776 2.266 ( 0.154 -0.090 2.934) 2.939 2.435 ( -3.246 -0.489 2.523) 4.140 2.553 ( 0.920 0.509 6.893) 6.973 2.603 ( 1.730 2.178 4.027) 4.894 2.718 ( -1.109 -4.486 -0.417) 4.640 2.904 ( 2.041 -3.003 4.889) 6.090 3.029 ( 1.745 3.479 0.373) 3.910 3.097 ( -0.464 4.616 2.134) 5.106 3.745 ( -2.138 -2.360 -13.333) 13.708 3.978 ( 0.721 -0.304 -12.466) 12.490 4.143 ( -0.600 0.031 22.668) 22.676 5.665 ( -2.239 -0.185 -9.520) 9.782 5.925 ( -1.889 -0.111 3.066) 3.603 8.641 ( 0.706 0.213 -10.116) 10.143 9.344 ( -0.499 -0.346 2.750) 2.816 10.456 ( -0.956 0.427 -2.897) 3.080 11.281 ( -4.625 -3.693 -18.602) 19.521 11.868 ( 12.270 4.808 14.310) 19.454 13.253 ( -0.639 -0.794 12.880) 12.920======================= Grid point 19 (18/92) =======================q-point: (-0.04 0.04 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 131Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.708 ( -8.676 -4.220 -0.000) 9.648 0.905 ( 11.410 2.045 0.000) 11.592 1.092 ( -12.569 -1.920 -0.000) 12.715 1.195 ( -3.479 6.935 -0.000) 7.759 1.401 ( -0.093 1.410 0.000) 1.413 1.434 ( 11.150 0.443 0.000) 11.159 1.437 ( 1.640 -4.233 0.000) 4.539 1.718 ( -3.656 -5.319 -0.000) 6.454 1.936 ( 2.281 3.609 0.000) 4.269 1.976 ( -0.890 3.935 0.000) 4.034 2.216 ( 1.752 -4.401 0.000) 4.737 2.459 ( -0.151 -0.628 -0.000) 0.646 2.585 ( -1.040 0.428 -0.000) 1.125 2.594 ( -2.078 -1.031 -0.000) 2.319 2.765 ( -0.701 -1.546 -0.000) 1.697 2.905 ( -0.534 2.476 0.000) 2.533 3.070 ( 0.137 0.720 0.000) 0.733 3.102 ( 0.090 -0.104 0.000) 0.137 3.132 ( 1.210 1.143 0.000) 1.665 3.239 ( -0.065 -0.147 -0.000) 0.161 3.560 ( 0.506 0.316 0.000) 0.597 4.993 ( -0.040 0.235 0.000) 0.239 5.096 ( -4.004 0.609 -0.000) 4.050 6.011 ( -1.256 -0.225 -0.000) 1.276 8.430 ( 0.181 -0.087 0.000) 0.201 9.362 ( -0.141 0.064 -0.000) 0.155 10.473 ( 7.887 -5.063 0.000) 9.372 10.538 ( -0.059 -0.008 -0.000) 0.059 12.407 ( -2.600 4.689 -0.000) 5.361 13.520 ( 1.111 -0.839 0.000) 1.393======================= Grid point 20 (19/92) =======================q-point: (-0.04 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( -1.776 -3.943 4.727) 6.407 0.975 ( 1.817 -2.582 2.007) 3.741 1.096 ( -2.494 4.632 4.270) 6.775 1.242 ( 0.936 4.257 1.729) 4.689 1.276 ( 1.687 0.474 -1.965) 2.633 1.535 ( -3.852 9.600 -3.336) 10.869 1.686 ( 2.572 -5.827 5.224) 8.238 1.839 ( 0.020 -2.256 8.433) 8.730 2.073 ( 0.465 -1.870 6.030) 6.330 2.183 ( 1.355 -2.091 12.433) 12.680 2.239 ( 2.269 0.798 0.360) 2.432 2.293 ( 2.231 -1.592 -9.180) 9.580 2.494 ( 0.740 1.219 -3.472) 3.754 2.507 ( -1.001 -3.988 -4.292) 5.943 2.572 ( -1.399 -0.780 -7.102) 7.281 2.740 ( 1.121 5.514 1.168) 5.747 2.876 ( -0.853 3.873 -4.162) 5.749 2.976 ( -3.456 -2.714 -0.086) 4.395 3.100 ( -0.265 -3.765 -1.967) 4.256 3.776 ( 1.125 0.565 13.286) 13.346 3.941 ( -3.027 1.931 11.889) 12.419 4.153 ( 0.395 -0.409 -21.368) 21.375 5.651 ( -3.801 0.748 9.614) 10.365 5.934 ( -0.963 -0.248 -3.040) 3.198 8.634 ( 0.002 0.071 9.676) 9.676 9.373 ( 2.202 -0.759 -1.752) 2.914 10.531 ( 6.870 -3.737 -0.791) 7.860 11.346 ( 1.364 2.436 31.992) 32.113 11.678 ( -6.581 1.819 -25.651) 26.544 13.293 ( 3.420 -0.829 -12.330) 12.822======================= Grid point 21 (20/92) =======================q-point: (-0.04 0.42 -0.71)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.008 ( -1.387 1.280 8.512) 8.718 1.053 ( 1.904 -1.462 1.107) 2.643 1.125 ( -2.178 1.044 1.694) 2.950 1.267 ( -0.375 0.227 1.337) 1.407 1.343 ( 3.789 2.890 4.326) 6.435 1.479 ( 0.858 10.563 1.506) 10.704 1.758 ( 0.780 -5.504 -3.532) 6.587 1.885 ( -1.015 -1.904 0.691) 2.265 2.064 ( 0.334 -0.045 -12.130) 12.135 2.146 ( 1.644 -5.795 -2.391) 6.480 2.241 ( -1.271 -2.180 6.094) 6.596 2.394 ( -0.189 -4.954 -3.252) 5.929 2.404 ( 3.498 3.736 -2.880) 5.873 2.493 ( 0.579 -3.715 -0.663) 3.817 2.753 ( 1.064 6.548 7.093) 9.712 2.775 ( -0.352 2.492 13.831) 14.058 2.821 ( 0.547 4.283 0.385) 4.335 2.909 ( -3.421 -2.817 1.236) 4.601 3.047 ( -1.369 -3.429 -1.729) 4.077 3.713 ( 0.204 -1.125 -18.997) 19.032 3.997 ( -5.755 3.719 4.475) 8.184 4.090 ( 1.690 -1.375 7.693) 7.995 5.673 ( -7.122 0.923 5.032) 8.769 5.835 ( -3.226 -0.784 -2.776) 4.327 8.842 ( 0.067 0.852 11.275) 11.307 9.350 ( 3.303 -2.045 -7.444) 8.397 10.615 ( 2.900 -1.905 0.421) 3.495 11.123 ( -3.860 -0.680 -19.202) 19.598 12.026 ( 5.209 6.343 29.136) 30.270 13.113 ( 6.654 -3.158 -15.789) 17.422======================= Grid point 22 (21/92) =======================q-point: (-0.04 -0.33 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.870 ( -7.055 0.000 -5.192) 8.760 0.981 ( 0.019 0.000 -11.359) 11.359 1.215 ( -3.219 0.000 -6.751) 7.479 1.280 ( 2.559 -0.000 4.736) 5.383 1.305 ( 6.169 -0.000 -0.249) 6.174 1.530 ( 3.936 -0.000 4.848) 6.245 1.783 ( -3.958 0.000 -0.506) 3.990 1.916 ( 2.028 -0.000 7.767) 8.027 2.049 ( -1.252 0.000 -4.887) 5.045 2.133 ( 6.852 -0.000 -3.267) 7.591 2.142 ( -3.423 0.000 3.461) 4.868 2.332 ( 3.845 -0.000 -1.620) 4.172 2.444 ( -3.356 0.000 2.593) 4.241 2.557 ( -2.462 0.000 2.062) 3.211 2.638 ( -2.849 0.000 -2.814) 4.004 2.752 ( -0.539 0.000 -6.155) 6.179 2.878 ( 6.809 -0.000 -6.093) 9.137 3.069 ( -0.488 0.000 0.741) 0.887 3.097 ( -0.666 0.000 -1.009) 1.209 3.696 ( -0.690 -0.000 22.260) 22.271 3.848 ( -5.348 0.000 -8.598) 10.126 4.160 ( -0.821 0.000 -6.257) 6.311 5.725 ( -4.878 0.000 -4.976) 6.968 5.798 ( -4.769 0.000 3.183) 5.733 8.899 ( 1.589 0.000 -13.290) 13.385 9.229 ( 0.076 -0.000 7.768) 7.768 10.568 ( 0.550 0.000 -8.612) 8.629 10.984 ( -6.099 0.000 14.812) 16.019 12.454 ( 17.178 -0.000 -18.046) 24.915 12.930 ( 1.189 -0.000 18.922) 18.959======================= Grid point 23 (22/92) =======================q-point: (-0.04 -0.08 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.500 ( -10.206 -0.600 -6.360) 12.040 0.831 ( -12.101 -9.917 -5.690) 16.648 1.140 ( 9.066 1.866 3.424) 9.869 1.248 ( -8.617 -9.137 -11.208) 16.833 1.403 ( 0.063 9.109 -1.879) 9.301 1.454 ( 1.190 3.148 -0.547) 3.409 1.665 ( 8.101 1.778 -4.455) 9.414 1.726 ( 5.231 -0.506 -3.303) 6.207 1.975 ( 5.298 -8.567 -1.088) 10.131 2.069 ( 0.246 3.212 -4.851) 5.823 2.201 ( -2.357 6.258 2.784) 7.243 2.360 ( -1.898 -0.702 4.466) 4.903 2.471 ( -2.651 -0.768 5.197) 5.884 2.527 ( -3.929 -4.126 -2.614) 6.269 2.749 ( -5.140 0.784 10.419) 11.645 2.753 ( -0.498 3.041 1.242) 3.322 3.030 ( -0.165 0.412 4.950) 4.969 3.090 ( 2.356 1.446 1.839) 3.320 3.142 ( 1.839 3.642 3.272) 5.230 3.467 ( 1.155 -3.633 -12.147) 12.731 3.727 ( 0.772 -0.089 -12.280) 12.305 4.566 ( -2.104 -0.284 22.475) 22.575 5.336 ( -5.304 0.090 -15.423) 16.310 5.928 ( -3.431 -0.524 2.601) 4.337 8.493 ( 0.567 0.021 -6.145) 6.171 9.368 ( 0.267 -0.436 -0.413) 0.657 10.489 ( 6.526 -5.186 1.389) 8.451 10.833 ( 4.074 -0.836 -23.653) 24.016 12.353 ( 1.674 9.843 16.220) 19.047 13.452 ( 1.300 -1.819 6.618) 6.986======================= Grid point 24 (23/92) =======================q-point: (-0.04 0.17 -0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( -6.702 -6.522 4.625) 10.433 0.964 ( -8.178 -3.518 8.676) 12.431 1.095 ( 7.421 3.424 -2.263) 8.481 1.200 ( -1.814 7.581 5.248) 9.397 1.385 ( 1.676 2.115 -0.322) 2.717 1.503 ( -4.344 -10.450 6.561) 13.081 1.643 ( 6.533 1.274 4.921) 8.278 1.749 ( 2.786 -2.009 2.907) 4.500 1.888 ( -2.753 12.151 -3.598) 12.968 2.046 ( 3.541 -1.704 6.733) 7.795 2.257 ( 2.780 -7.930 -1.153) 8.482 2.387 ( -2.117 -2.291 -5.326) 6.172 2.486 ( -1.868 -1.164 -3.801) 4.392 2.579 ( -2.214 -0.344 1.441) 2.663 2.719 ( -5.289 0.141 -5.786) 7.840 2.753 ( -2.649 -1.176 -3.355) 4.433 3.017 ( -0.434 2.782 -4.808) 5.572 3.045 ( 3.448 4.834 -5.072) 7.810 3.083 ( 2.364 -0.997 -2.431) 3.535 3.506 ( 1.582 -0.641 14.340) 14.442 3.710 ( -0.087 2.036 11.280) 11.463 4.564 ( -2.479 0.546 -21.987) 22.133 5.321 ( -6.294 1.467 15.210) 16.526 5.941 ( -2.990 -0.740 -2.605) 4.034 8.493 ( 0.568 -0.010 5.735) 5.763 9.376 ( 0.297 -0.323 1.517) 1.579 10.627 ( 8.611 -8.151 -0.547) 11.870 10.863 ( 7.945 -2.625 19.669) 21.375 12.135 ( -6.323 11.757 -15.302) 20.307 13.497 ( 2.583 -2.552 -6.221) 7.203======================= Grid point 25 (24/92) =======================q-point: (-0.05 0.30 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 226Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.764 ( 2.840 -3.393 14.735) 15.385 1.016 ( -3.319 -4.715 6.500) 8.689 1.120 ( 3.281 0.507 -4.123) 5.294 1.245 ( -1.561 6.705 1.132) 6.976 1.429 ( 3.059 2.322 -0.460) 3.867 1.573 ( -3.645 -12.968 9.270) 16.352 1.730 ( -0.200 12.047 -0.706) 12.070 1.831 ( 0.532 1.160 0.053) 1.277 1.933 ( 1.337 -0.998 10.358) 10.491 2.201 ( -2.544 2.527 -7.041) 7.902 2.280 ( 1.899 -8.593 -3.017) 9.303 2.344 ( 0.572 -1.855 -6.998) 7.262 2.377 ( 5.223 0.214 12.903) 13.922 2.484 ( -3.354 0.128 -4.465) 5.585 2.573 ( -2.879 0.639 4.383) 5.283 2.727 ( -1.929 -3.741 2.017) 4.667 2.922 ( -0.182 -0.552 -3.753) 3.798 2.970 ( -1.565 5.163 -3.504) 6.433 3.082 ( 3.661 1.673 -5.053) 6.460 3.776 ( 0.294 0.931 9.411) 9.461 3.897 ( -1.180 0.017 9.482) 9.555 4.128 ( -0.855 -0.567 -18.909) 18.937 5.427 ( -5.891 2.356 9.457) 11.389 5.819 ( -2.675 -1.274 -3.766) 4.792 8.660 ( 0.476 0.767 9.916) 9.957 9.415 ( 0.993 -1.791 0.124) 2.052 10.702 ( 6.127 -9.330 -7.259) 13.314 11.195 ( -2.753 -5.010 -3.583) 6.747 11.981 ( 4.120 19.925 13.914) 24.649 13.377 ( 2.467 -4.651 -11.148) 12.329======================= Grid point 26 (25/92) =======================q-point: (-0.05 -0.45 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( -2.801 8.779 -2.951) 9.676 1.130 ( -0.503 0.792 1.562) 1.822 1.197 ( 2.811 -1.790 1.964) 3.868 1.274 ( -1.386 -3.091 -2.711) 4.339 1.452 ( 2.533 4.264 -0.124) 4.961 1.613 ( 3.472 7.229 2.475) 8.393 1.688 ( -0.921 -1.302 -1.360) 2.096 1.833 ( 0.426 2.781 2.602) 3.832 1.956 ( -0.027 -5.870 1.418) 6.039 2.144 ( 1.462 -9.930 -1.749) 10.188 2.275 ( -2.532 -1.403 -5.580) 6.286 2.317 ( -0.551 -2.268 2.473) 3.401 2.418 ( 3.964 1.473 -3.899) 5.752 2.522 ( -0.810 -2.586 1.526) 3.110 2.729 ( 0.391 7.819 -2.516) 8.223 2.769 ( -1.766 5.502 -1.035) 5.871 2.928 ( -0.063 -2.394 3.757) 4.455 2.992 ( -2.004 -3.711 0.124) 4.219 3.245 ( -0.112 0.770 23.041) 23.054 3.342 ( 1.216 -4.046 -19.803) 20.248 3.929 ( -3.637 7.757 -0.367) 8.575 4.186 ( -0.008 -3.654 -0.796) 3.740 5.635 ( -4.941 1.378 4.463) 6.800 5.706 ( -3.435 -1.529 -3.760) 5.318 9.068 ( 0.378 2.351 11.528) 11.771 9.182 ( 1.490 -2.322 -13.995) 14.265 10.708 ( -1.014 1.503 7.825) 8.032 10.781 ( -0.258 -1.432 -12.772) 12.855 12.619 ( 3.230 6.471 22.754) 23.876 12.946 ( 7.275 -6.880 -15.570) 18.511======================= Grid point 27 (26/92) =======================q-point: (-0.05 -0.20 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( -7.566 0.000 -11.554) 13.811 0.709 ( 0.188 0.000 -16.323) 16.324 1.171 ( 2.477 -0.000 5.535) 6.064 1.315 ( -4.293 0.000 -13.726) 14.382 1.445 ( 2.445 -0.000 5.648) 6.155 1.524 ( -2.718 0.000 -1.390) 3.052 1.816 ( 2.414 -0.000 2.909) 3.780 1.858 ( 1.177 -0.000 -3.203) 3.412 2.027 ( 7.541 -0.000 -5.680) 9.441 2.198 ( -3.242 0.000 6.653) 7.401 2.253 ( 2.971 -0.000 1.194) 3.202 2.334 ( 0.370 0.000 -1.418) 1.466 2.409 ( -5.656 0.000 2.532) 6.197 2.491 ( 7.551 -0.000 -11.559) 13.807 2.515 ( -5.459 0.000 0.747) 5.510 2.702 ( 1.899 -0.000 3.728) 4.184 2.971 ( -3.569 0.000 3.633) 5.093 3.081 ( -0.567 -0.000 1.862) 1.947 3.096 ( -0.797 -0.000 2.506) 2.630 3.593 ( -1.646 0.000 -10.411) 10.540 3.947 ( -1.836 0.000 -11.012) 11.164 4.111 ( -0.665 -0.000 21.625) 21.635 5.481 ( -4.409 0.000 -9.898) 10.835 5.790 ( -3.160 0.000 4.037) 5.127 8.680 ( 0.574 0.000 -11.108) 11.123 9.348 ( 0.632 -0.000 2.894) 2.962 10.502 ( 2.230 -0.000 -0.362) 2.259 11.065 ( -3.655 0.000 5.052) 6.235 12.543 ( 13.769 -0.000 -6.900) 15.401 13.263 ( 1.177 -0.000 12.785) 12.839======================= Grid point 28 (27/92) =======================q-point: (-0.05 0.05 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.278 ( -6.787 -7.788 -0.000) 10.331 0.425 ( -15.983 -5.439 -0.000) 16.883 0.791 ( -13.755 -24.155 -0.000) 27.797 1.393 ( 1.296 12.945 0.000) 13.010 1.472 ( 9.661 4.190 0.000) 10.531 1.472 ( 0.560 3.863 0.000) 3.904 1.718 ( 2.753 3.955 0.000) 4.819 1.820 ( 6.632 -1.761 0.000) 6.862 1.971 ( 0.575 -1.550 0.000) 1.653 2.091 ( 2.638 -10.408 -0.000) 10.737 2.173 ( -5.220 11.590 -0.000) 12.711 2.349 ( -5.376 -4.617 -0.000) 7.087 2.404 ( -1.342 0.158 -0.000) 1.351 2.523 ( -1.836 -0.258 -0.000) 1.854 2.620 ( -9.485 6.323 -0.000) 11.400 2.720 ( -8.120 -0.088 -0.000) 8.121 3.102 ( 0.077 -0.219 0.000) 0.232 3.128 ( 0.576 1.964 0.000) 2.046 3.225 ( -0.160 -0.373 -0.000) 0.406 3.513 ( 13.657 -1.547 0.000) 13.744 3.644 ( 6.746 -2.738 0.000) 7.280 4.822 ( -6.951 0.673 -0.000) 6.984 5.006 ( 0.093 0.653 0.000) 0.660 5.894 ( -2.693 -0.856 -0.000) 2.826 8.437 ( 0.256 -0.248 0.000) 0.356 9.356 ( -0.198 0.187 -0.000) 0.272 10.533 ( -0.112 -0.023 -0.000) 0.115 10.807 ( 19.360 -17.462 0.000) 26.072 12.400 ( -18.121 22.954 -0.000) 29.245 13.545 ( 1.310 -2.370 0.000) 2.708======================= Grid point 29 (28/92) =======================q-point: (-0.06 0.19 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.425 ( 0.000 -5.030 16.139) 16.904 0.559 ( 0.000 -16.253 10.954) 19.600 0.825 ( 0.000 -15.921 24.588) 29.293 1.361 ( -0.000 9.254 1.892) 9.446 1.373 ( -0.000 2.084 -10.359) 10.567 1.560 ( -0.000 1.533 -3.332) 3.668 1.829 ( -0.000 5.563 6.249) 8.366 1.897 ( -0.000 0.438 -2.029) 2.076 2.023 ( -0.000 12.465 -1.308) 12.534 2.110 ( 0.000 -9.340 0.941) 9.388 2.272 ( -0.000 9.577 18.881) 21.171 2.279 ( 0.000 -1.140 -0.740) 1.359 2.394 ( 0.000 -2.197 0.492) 2.252 2.436 ( 0.000 -3.726 -1.731) 4.108 2.539 ( -0.000 -0.102 -8.051) 8.052 2.586 ( 0.000 -2.356 3.728) 4.411 3.008 ( -0.000 -1.090 -8.014) 8.088 3.106 ( -0.000 3.082 -2.327) 3.862 3.220 ( 0.000 -1.390 -2.866) 3.185 3.670 ( 0.000 -11.761 -4.762) 12.689 3.700 ( -0.000 2.976 8.193) 8.717 4.486 ( -0.000 0.970 -18.161) 18.187 5.197 ( 0.000 1.622 12.466) 12.571 5.836 ( 0.000 -0.865 -2.776) 2.908 8.506 ( 0.000 -0.030 6.563) 6.563 9.376 ( 0.000 -0.497 1.515) 1.595 10.662 ( 0.000 -5.332 1.014) 5.427 11.200 ( 0.000 -4.614 -4.747) 6.620 12.142 ( -0.000 25.140 17.888) 30.855 13.495 ( 0.000 -2.880 -6.496) 7.106======================= Grid point 30 (29/92) =======================q-point: (-0.06 0.44 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( -0.000 -0.060 -0.343) 0.348 1.081 ( 0.000 0.207 11.958) 11.960 1.121 ( 0.000 -6.855 5.476) 8.774 1.177 ( -0.000 5.461 -4.282) 6.940 1.497 ( -0.000 2.511 3.832) 4.581 1.658 ( 0.000 -13.118 0.535) 13.129 1.767 ( -0.000 13.551 3.867) 14.092 1.829 ( 0.000 -0.872 -1.698) 1.909 2.000 ( -0.000 6.806 -8.660) 11.015 2.110 ( 0.000 -1.871 4.001) 4.417 2.128 ( 0.000 -6.927 -6.169) 9.276 2.371 ( -0.000 -0.671 -4.409) 4.460 2.385 ( 0.000 -1.990 5.234) 5.599 2.514 ( 0.000 -0.803 -0.426) 0.909 2.769 ( 0.000 -5.085 4.196) 6.593 2.820 ( -0.000 3.826 16.335) 16.777 2.874 ( 0.000 -5.129 -1.262) 5.282 2.894 ( -0.000 7.410 -1.222) 7.510 3.022 ( -0.000 3.206 -2.839) 4.282 3.677 ( -0.000 -0.310 -18.691) 18.693 3.984 ( -0.000 6.164 5.019) 7.949 4.038 ( 0.000 -7.755 4.788) 9.113 5.518 ( -0.000 2.897 6.553) 7.165 5.711 ( 0.000 -1.944 -4.201) 4.629 8.882 ( 0.000 2.032 12.353) 12.519 9.358 ( 0.000 -3.980 -8.181) 9.097 10.644 ( 0.000 -2.910 -1.146) 3.128 10.954 ( 0.000 -4.475 -11.837) 12.654 12.447 ( -0.000 16.411 21.601) 27.128 13.154 ( 0.000 -7.120 -14.728) 16.359======================= Grid point 31 (30/92) =======================q-point: (-0.06 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.865 ( -0.000 14.251 -4.272) 14.878 1.039 ( -0.000 2.194 -11.469) 11.677 1.124 ( 0.000 -1.687 -3.987) 4.329 1.302 ( 0.000 -5.004 5.056) 7.114 1.486 ( -0.000 4.600 -1.638) 4.883 1.532 ( 0.000 -0.998 -4.256) 4.372 1.779 ( -0.000 4.103 5.743) 7.058 1.987 ( 0.000 -8.500 1.014) 8.560 2.033 ( -0.000 1.976 -2.272) 3.011 2.073 ( -0.000 1.972 2.679) 3.326 2.178 ( 0.000 -10.505 3.372) 11.033 2.362 ( 0.000 -0.108 2.378) 2.380 2.371 ( -0.000 0.039 -5.800) 5.800 2.495 ( -0.000 1.078 -1.697) 2.011 2.649 ( -0.000 7.530 -3.417) 8.269 2.776 ( -0.000 4.148 3.026) 5.134 2.930 ( 0.000 -6.982 -11.743) 13.662 3.003 ( 0.000 -3.919 1.887) 4.349 3.069 ( 0.000 -1.642 -1.887) 2.501 3.677 ( 0.000 -0.134 21.622) 21.622 3.856 ( -0.000 10.117 -4.509) 11.077 4.082 ( 0.000 -3.712 -7.831) 8.666 5.569 ( 0.000 -2.085 -6.402) 6.733 5.678 ( -0.000 1.335 4.737) 4.922 8.918 ( -0.000 -1.434 -13.625) 13.701 9.281 ( -0.000 3.510 8.790) 9.465 10.602 ( -0.000 1.465 -5.137) 5.341 10.876 ( -0.000 3.207 10.461) 10.942 12.744 ( 0.000 -12.689 -14.490) 19.261 13.031 ( -0.000 5.006 16.961) 17.684======================= Grid point 32 (31/92) =======================q-point: (-0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.231 ( -0.000 0.000 -12.560) 12.560 0.370 ( -0.000 0.000 -18.833) 18.833 0.704 ( -0.000 0.000 -33.928) 33.928 1.388 ( 0.000 -0.000 10.486) 10.486 1.461 ( -0.000 0.000 -1.105) 1.105 1.573 ( 0.000 -0.000 3.914) 3.914 1.899 ( 0.000 -0.000 3.465) 3.465 1.933 ( 0.000 -0.000 2.948) 2.948 1.973 ( -0.000 0.000 -9.384) 9.384 2.174 ( -0.000 0.000 -3.598) 3.598 2.277 ( 0.000 -0.000 6.409) 6.409 2.318 ( -0.000 0.000 -0.268) 0.268 2.411 ( -0.000 0.000 -0.892) 0.892 2.537 ( 0.000 -0.000 7.904) 7.904 2.564 ( -0.000 0.000 -3.847) 3.847 2.598 ( -0.000 0.000 -8.174) 8.174 2.997 ( 0.000 -0.000 8.884) 8.884 3.123 ( 0.000 -0.000 2.994) 2.994 3.139 ( 0.000 -0.000 1.508) 1.508 3.377 ( -0.000 0.000 -10.277) 10.277 3.730 ( -0.000 0.000 -8.681) 8.681 4.496 ( 0.000 -0.000 18.795) 18.795 5.213 ( -0.000 0.000 -12.812) 12.812 5.828 ( 0.000 -0.000 2.737) 2.737 8.506 ( -0.000 0.000 -6.806) 6.806 9.366 ( -0.000 0.000 -0.671) 0.671 10.587 ( 0.000 -0.000 3.827) 3.827 11.153 ( 0.000 -0.000 4.550) 4.550 12.574 ( -0.000 0.000 -4.241) 4.241 13.465 ( 0.000 -0.000 6.776) 6.776======================= Grid point 33 (32/92) =======================q-point: (-0.07 0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.225 ( 11.803 -0.000 0.000) 11.803 0.367 ( 18.806 -0.000 0.000) 18.806 0.472 ( 23.649 -0.000 0.000) 23.649 1.474 ( -12.032 0.000 -0.000) 12.032 1.513 ( -1.081 0.000 -0.000) 1.081 1.619 ( -3.799 0.000 -0.000) 3.799 1.793 ( -5.176 0.000 -0.000) 5.176 1.800 ( -6.005 0.000 -0.000) 6.005 1.919 ( -2.691 0.000 -0.000) 2.691 1.989 ( 2.563 -0.000 0.000) 2.563 2.205 ( 4.926 -0.000 0.000) 4.926 2.337 ( 2.488 -0.000 0.000) 2.488 2.406 ( 0.507 -0.000 0.000) 0.507 2.520 ( 2.444 -0.000 0.000) 2.444 2.719 ( 8.407 -0.000 0.000) 8.407 3.004 ( -4.589 0.000 -0.000) 4.589 3.100 ( -0.059 0.000 -0.000) 0.059 3.166 ( 0.784 -0.000 0.000) 0.784 3.187 ( -1.157 0.000 -0.000) 1.157 3.222 ( 0.174 -0.000 0.000) 0.174 3.616 ( -2.059 0.000 -0.000) 2.059 4.813 ( 5.767 -0.000 0.000) 5.767 5.012 ( -0.159 0.000 -0.000) 0.159 5.885 ( 2.840 -0.000 0.000) 2.840 8.435 ( -0.225 0.000 -0.000) 0.225 9.358 ( 0.173 -0.000 0.000) 0.173 10.533 ( 0.115 -0.000 0.000) 0.115 10.566 ( -5.991 0.000 -0.000) 5.991 12.781 ( -4.169 0.000 -0.000) 4.169 13.521 ( -1.063 0.000 -0.000) 1.063======================= Grid point 34 (33/92) =======================q-point: (-0.07 0.32 -0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.677 ( -2.193 -5.874 14.966) 16.226 0.816 ( 5.514 -12.194 9.937) 16.669 1.147 ( -2.808 1.958 -5.760) 6.700 1.356 ( 2.272 -3.177 8.730) 9.564 1.402 ( 1.111 3.605 -0.650) 3.828 1.489 ( 0.673 2.408 2.453) 3.502 1.811 ( -3.015 0.285 -0.932) 3.169 1.872 ( -2.689 -1.048 4.550) 5.388 2.044 ( 2.967 11.114 -1.282) 11.574 2.110 ( -4.032 -7.124 1.687) 8.358 2.260 ( -0.610 2.044 -3.085) 3.750 2.329 ( 0.028 -0.127 -6.532) 6.533 2.395 ( -2.969 1.357 7.924) 8.570 2.491 ( 3.450 0.451 -1.791) 3.913 2.552 ( 0.936 -3.042 8.070) 8.675 2.695 ( 1.718 0.625 -0.635) 1.935 2.903 ( 3.376 1.310 -3.981) 5.381 3.061 ( 0.652 3.356 -2.636) 4.317 3.106 ( -2.290 0.111 -4.361) 4.927 3.706 ( -1.461 -7.618 9.274) 12.090 3.923 ( 3.123 2.071 9.381) 10.102 4.117 ( 0.562 -0.545 -20.499) 20.514 5.466 ( 4.944 1.496 9.677) 10.969 5.798 ( 3.030 -0.810 -3.945) 5.040 8.674 ( -0.558 0.576 10.759) 10.789 9.374 ( -0.943 -2.185 -2.065) 3.151 10.556 ( -3.713 -5.467 -2.200) 6.965 11.105 ( 3.485 -3.820 -4.659) 6.960 12.356 ( -9.734 17.106 10.854) 22.476 13.296 ( -1.555 -3.296 -12.312) 12.840======================= Grid point 35 (34/92) =======================q-point: (-0.07 -0.43 0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.093 ( -0.325 1.304 -1.895) 2.323 1.093 ( -0.325 -1.304 1.895) 2.323 1.210 ( 0.529 -2.750 -2.259) 3.598 1.210 ( 0.529 2.750 2.259) 3.598 1.571 ( -2.753 -5.269 -5.253) 7.933 1.571 ( -2.753 5.269 5.253) 7.933 1.810 ( -0.254 -7.913 0.094) 7.918 1.810 ( -0.254 7.913 -0.094) 7.918 1.942 ( 0.088 -8.237 -1.997) 8.477 1.942 ( 0.088 8.237 1.997) 8.476 2.281 ( 1.170 1.218 -5.816) 6.056 2.281 ( 1.170 -1.218 5.816) 6.056 2.464 ( -1.369 1.170 -3.306) 3.765 2.464 ( -1.369 -1.170 3.306) 3.765 2.850 ( -0.040 2.903 -2.701) 3.965 2.850 ( -0.040 -2.903 2.701) 3.965 2.898 ( 1.714 -4.700 -1.572) 5.244 2.898 ( 1.714 4.700 1.572) 5.244 3.275 ( -0.382 -2.487 -22.037) 22.180 3.275 ( -0.382 2.487 22.037) 22.180 4.081 ( 1.604 -6.860 -0.941) 7.108 4.081 ( 1.604 6.860 0.941) 7.108 5.669 ( 4.146 -2.058 -4.102) 6.184 5.669 ( 4.146 2.058 4.102) 6.184 9.125 ( -1.028 -3.295 -12.871) 13.326 9.125 ( -1.028 3.295 12.871) 13.326 10.745 ( 0.771 -2.078 -10.720) 10.947 10.745 ( 0.771 2.078 10.720) 10.947 12.780 ( -5.269 -9.412 -19.334) 22.140 12.780 ( -5.269 9.412 19.334) 22.140======================= Grid point 39 (35/92) =======================q-point: (-0.08 0.21 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.554 ( 11.557 -0.000 8.689) 14.459 0.659 ( 15.604 -0.000 0.100) 15.604 1.161 ( 11.874 -0.000 17.341) 21.016 1.162 ( -9.735 0.000 -4.017) 10.532 1.458 ( -3.451 0.000 -2.415) 4.212 1.534 ( -2.202 0.000 0.653) 2.297 1.702 ( -7.300 0.000 4.774) 8.723 1.757 ( -5.771 0.000 6.305) 8.547 1.810 ( -4.790 0.000 -2.441) 5.376 2.117 ( -0.586 -0.000 7.729) 7.751 2.259 ( 1.051 -0.000 -1.583) 1.900 2.370 ( 2.029 -0.000 -2.293) 3.062 2.452 ( 3.941 -0.000 -9.666) 10.439 2.483 ( 4.030 -0.000 3.339) 5.233 2.752 ( 5.035 -0.000 -10.541) 11.682 2.803 ( -2.826 0.000 -6.376) 6.974 3.046 ( -2.962 0.000 -3.968) 4.952 3.111 ( -1.102 0.000 -1.536) 1.890 3.180 ( 1.030 -0.000 -1.630) 1.928 3.404 ( 1.940 -0.000 12.259) 12.412 3.723 ( -1.002 -0.000 12.885) 12.924 4.561 ( 2.087 0.000 -22.270) 22.368 5.334 ( 4.869 -0.000 15.750) 16.485 5.923 ( 3.606 -0.000 -2.570) 4.428 8.494 ( -0.571 -0.000 6.329) 6.355 9.363 ( -0.085 0.000 -0.146) 0.169 10.439 ( -3.831 0.000 -0.157) 3.834 10.825 ( -3.393 -0.000 23.542) 23.785 12.461 ( -7.589 0.000 -17.071) 18.682 13.433 ( -0.757 0.000 -6.778) 6.820======================= Grid point 40 (36/92) =======================q-point: (-0.08 0.46 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.905 ( 1.350 -2.782 7.954) 8.534 1.045 ( 1.774 -4.857 7.324) 8.965 1.188 ( 2.702 1.074 5.536) 6.253 1.258 ( -1.494 1.530 -4.421) 4.911 1.343 ( -5.371 -3.015 0.924) 6.229 1.585 ( -1.067 -3.253 -1.620) 3.787 1.723 ( -1.042 2.147 0.411) 2.422 1.940 ( -2.218 2.940 -6.347) 7.338 1.998 ( 2.037 2.706 -3.758) 5.059 2.134 ( 2.885 -0.842 2.309) 3.790 2.176 ( -5.273 -3.813 3.974) 7.625 2.268 ( 1.639 4.861 -1.290) 5.289 2.423 ( 0.907 0.577 -3.578) 3.736 2.557 ( 0.161 2.657 -0.432) 2.697 2.693 ( 2.466 -6.184 1.726) 6.877 2.790 ( -0.476 -2.137 13.160) 13.341 2.877 ( -3.786 -0.658 3.119) 4.949 3.014 ( 0.966 4.531 -1.170) 4.778 3.055 ( 0.300 4.218 -0.052) 4.229 3.697 ( 0.823 -0.036 -22.058) 22.073 3.912 ( 3.126 -5.478 8.389) 10.495 4.145 ( 1.671 1.651 5.895) 6.346 5.717 ( 5.283 0.865 4.833) 7.213 5.803 ( 4.485 -0.527 -3.132) 5.496 8.888 ( -1.355 1.053 12.916) 13.029 9.249 ( -0.860 -2.021 -7.850) 8.151 10.568 ( -0.908 -0.193 7.825) 7.880 11.019 ( 6.121 -3.219 -15.782) 17.230 12.374 ( -15.172 7.701 20.066) 26.309 12.961 ( -2.145 -3.023 -18.441) 18.810======================= Grid point 41 (37/92) =======================q-point: (-0.08 -0.29 0.58)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.964 ( -2.229 3.280 -8.506) 9.385 1.079 ( -0.096 -0.965 -6.447) 6.520 1.163 ( 0.985 -2.570 0.699) 2.840 1.258 ( 3.035 1.108 0.635) 3.293 1.392 ( -4.616 -0.385 -4.128) 6.205 1.619 ( -0.451 3.986 1.607) 4.321 1.723 ( -1.734 -8.902 -1.687) 9.224 1.807 ( -1.337 2.439 1.194) 3.027 2.030 ( -1.879 3.541 8.162) 9.093 2.139 ( 4.009 -3.518 9.289) 10.712 2.193 ( 3.304 1.589 -6.378) 7.357 2.285 ( -2.824 5.732 -2.387) 6.821 2.435 ( 0.087 1.635 3.579) 3.935 2.487 ( -1.865 -4.018 1.645) 4.725 2.790 ( -2.177 -0.986 -21.639) 21.771 2.807 ( 1.656 4.287 -3.706) 5.904 2.898 ( 1.577 -2.470 0.907) 3.068 2.935 ( -0.474 -5.237 1.319) 5.421 2.974 ( 0.793 1.331 2.934) 3.318 3.699 ( 0.666 0.296 20.666) 20.679 4.012 ( 0.468 3.758 -8.048) 8.895 4.096 ( 3.203 -2.954 -5.036) 6.659 5.695 ( 6.227 -1.270 -4.768) 7.945 5.817 ( 3.832 0.927 2.983) 4.944 8.864 ( -0.747 -1.335 -12.065) 12.162 9.299 ( -2.349 2.898 7.836) 8.679 10.582 ( -1.813 1.297 -4.996) 5.471 11.086 ( 5.564 3.107 17.939) 19.037 12.192 ( -10.416 -10.052 -24.755) 28.677 13.036 ( -4.419 4.368 17.184) 18.273======================= Grid point 42 (38/92) =======================q-point: (-0.09 -0.16 0.59)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 226Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.824 ( 5.245 2.838 -5.731) 8.271 0.963 ( -4.682 -1.286 -2.749) 5.580 1.170 ( 3.365 -2.286 -3.808) 5.572 1.272 ( -4.098 1.302 1.924) 4.710 1.300 ( 1.182 -0.599 -0.853) 1.576 1.577 ( -1.420 2.418 -3.674) 4.622 1.743 ( 0.679 -6.724 2.909) 7.358 1.759 ( -1.641 2.965 -3.733) 5.042 2.046 ( 4.015 0.279 -8.639) 9.531 2.148 ( -3.310 1.701 -10.181) 10.840 2.232 ( 0.333 1.766 -4.045) 4.426 2.274 ( -1.364 0.331 3.545) 3.813 2.436 ( 4.254 1.287 7.161) 8.428 2.537 ( -3.842 -1.718 3.106) 5.231 2.570 ( 0.513 -0.749 8.824) 8.870 2.791 ( 0.685 1.635 -1.588) 2.380 2.946 ( -0.503 -1.610 2.145) 2.728 2.964 ( 1.025 -2.285 1.373) 2.856 3.028 ( -0.429 1.080 2.296) 2.573 3.778 ( 0.495 0.737 -13.659) 13.688 3.973 ( 1.047 -1.024 -12.180) 12.267 4.145 ( 0.032 0.306 22.611) 22.613 5.664 ( 3.047 -0.441 -9.273) 9.771 5.929 ( 1.427 0.256 3.111) 3.432 8.636 ( -0.359 -0.198 -9.861) 9.869 9.356 ( -1.053 0.838 2.371) 2.726 10.469 ( -2.802 2.072 -1.910) 3.973 11.349 ( 3.173 2.374 -28.020) 28.299 11.756 ( -4.238 -5.874 22.986) 24.101 13.273 ( -1.395 1.147 12.627) 12.755======================= Grid point 43 (39/92) =======================q-point: (-0.09 0.09 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.670 ( 11.599 -0.729 0.000) 11.622 0.949 ( -10.646 -2.096 -0.000) 10.850 1.061 ( 14.466 1.209 0.000) 14.516 1.219 ( -3.660 6.096 -0.000) 7.111 1.421 ( -2.133 -0.665 -0.000) 2.234 1.444 ( -10.607 -0.480 -0.000) 10.618 1.448 ( 8.108 -5.686 0.000) 9.903 1.580 ( -1.986 4.360 -0.000) 4.791 1.892 ( -3.031 8.516 -0.000) 9.040 2.041 ( 0.359 -4.730 -0.000) 4.743 2.279 ( 2.191 -5.696 0.000) 6.103 2.449 ( 1.124 0.395 0.000) 1.191 2.548 ( 4.164 3.497 0.000) 5.438 2.592 ( 0.411 -0.263 0.000) 0.488 2.746 ( -1.900 -1.180 -0.000) 2.236 2.964 ( 0.680 -2.243 0.000) 2.343 3.083 ( -0.941 -1.423 -0.000) 1.706 3.101 ( 0.098 0.024 0.000) 0.101 3.160 ( -3.037 -0.775 -0.000) 3.135 3.236 ( 0.310 0.170 0.000) 0.354 3.549 ( -1.069 1.114 -0.000) 1.544 4.997 ( -0.373 -0.176 -0.000) 0.413 5.083 ( 3.045 1.548 0.000) 3.416 6.007 ( 1.663 0.200 0.000) 1.675 8.428 ( -0.026 0.053 -0.000) 0.059 9.363 ( 0.026 -0.036 0.000) 0.045 10.428 ( 1.475 0.020 0.000) 1.475 10.538 ( 0.073 0.005 0.000) 0.073 12.469 ( -6.482 -1.752 -0.000) 6.714 13.506 ( 0.376 0.588 0.000) 0.698======================= Grid point 44 (40/92) =======================q-point: (-0.09 0.34 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.895 ( 5.858 -0.000 5.695) 8.170 0.909 ( 8.506 -0.000 1.095) 8.576 1.110 ( 2.034 -0.000 8.933) 9.162 1.176 ( -9.476 0.000 -2.178) 9.723 1.318 ( -3.552 0.000 -4.251) 5.540 1.541 ( -4.927 0.000 -4.422) 6.620 1.796 ( -3.846 0.000 7.160) 8.128 1.810 ( 2.021 -0.000 5.778) 6.122 1.947 ( 7.968 -0.000 13.336) 15.535 2.197 ( 0.628 0.000 -6.257) 6.289 2.252 ( -2.879 -0.000 9.124) 9.567 2.316 ( -0.210 0.000 -6.200) 6.203 2.397 ( 3.670 -0.000 0.156) 3.673 2.563 ( 1.646 -0.000 -4.706) 4.986 2.645 ( 1.324 -0.000 -0.078) 1.326 2.650 ( -2.774 0.000 -3.834) 4.732 2.873 ( -3.257 0.000 -6.349) 7.136 3.066 ( -2.028 0.000 -0.419) 2.070 3.149 ( 0.138 0.000 -2.414) 2.418 3.715 ( 3.416 -0.000 13.073) 13.512 3.973 ( -1.478 -0.000 12.639) 12.725 4.144 ( 0.838 0.000 -22.301) 22.317 5.662 ( 1.924 -0.000 9.825) 10.012 5.924 ( 2.080 -0.000 -3.015) 3.663 8.643 ( -0.850 -0.000 10.244) 10.279 9.341 ( 1.218 -0.000 -2.843) 3.093 10.464 ( 2.631 -0.000 2.825) 3.860 11.239 ( 4.398 -0.000 15.148) 15.774 11.918 ( -15.113 0.000 -11.064) 18.730 13.245 ( 1.487 0.000 -12.972) 13.057======================= Grid point 45 (41/92) =======================q-point: (-0.09 0.59 -0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.068 ( 1.610 0.991 5.479) 5.796 1.092 ( -1.387 1.731 -5.826) 6.234 1.204 ( 3.975 -4.174 1.866) 6.058 1.273 ( -2.313 0.624 -2.052) 3.155 1.369 ( 0.016 -4.454 5.887) 7.382 1.413 ( -4.560 -6.266 -6.130) 9.881 1.755 ( 3.728 4.612 -0.859) 5.992 1.837 ( -4.227 4.819 3.025) 7.088 2.009 ( 5.654 -0.799 -2.927) 6.417 2.101 ( -2.738 2.654 0.815) 3.900 2.235 ( -1.214 -4.323 4.508) 6.363 2.259 ( -2.653 -1.002 -1.510) 3.213 2.413 ( 3.053 4.922 0.586) 5.821 2.472 ( -2.906 5.412 -2.073) 6.483 2.766 ( 1.971 -6.668 0.900) 7.011 2.799 ( -1.199 -6.632 -0.531) 6.761 2.990 ( 2.448 3.305 -0.677) 4.169 3.025 ( -0.948 3.630 0.431) 3.777 3.266 ( 0.843 0.352 -23.047) 23.065 3.285 ( -1.183 1.281 22.150) 22.218 4.116 ( 4.179 -2.331 3.470) 5.910 4.173 ( -1.662 0.062 -3.205) 3.611 5.832 ( 2.735 -0.084 -1.893) 3.327 5.843 ( 1.484 0.387 1.812) 2.374 9.069 ( 0.929 -0.369 -10.790) 10.836 9.098 ( -2.090 0.846 11.464) 11.684 10.771 ( 1.569 -0.879 -14.623) 14.733 10.790 ( -0.330 -0.139 15.714) 15.718 12.516 ( 0.839 -1.217 -25.102) 25.146 12.594 ( -7.092 1.923 23.461) 24.585======================= Grid point 46 (42/92) =======================q-point: (-0.10 -0.28 -0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( -2.518 1.168 -7.298) 7.808 1.082 ( -1.317 -0.871 -7.231) 7.401 1.191 ( 2.399 -0.340 2.130) 3.226 1.236 ( 1.388 -4.155 -0.522) 4.411 1.294 ( -1.386 -0.346 -4.456) 4.679 1.528 ( 3.876 -8.170 4.593) 10.143 1.728 ( -1.183 7.045 -3.434) 7.926 1.912 ( 0.586 5.612 6.218) 8.397 2.039 ( 0.475 2.152 3.044) 3.758 2.106 ( -0.722 -6.292 -1.095) 6.427 2.183 ( -1.823 -0.014 -0.671) 1.942 2.296 ( -1.441 -1.204 3.178) 3.691 2.435 ( -0.409 4.115 3.408) 5.359 2.532 ( 2.699 4.239 3.165) 5.939 2.737 ( -1.283 -4.940 -4.052) 6.516 2.767 ( 0.629 -0.469 -22.532) 22.546 2.829 ( 1.234 -5.554 2.633) 6.269 3.021 ( 0.951 3.686 0.324) 3.821 3.058 ( -0.311 4.582 1.219) 4.751 3.709 ( -0.317 -0.145 22.006) 22.009 3.980 ( -3.576 -2.189 -9.990) 10.835 4.155 ( 0.845 -0.086 -5.241) 5.309 5.792 ( -1.959 0.212 -4.010) 4.468 5.871 ( -2.193 -0.052 2.379) 3.236 8.862 ( 1.207 0.485 -12.306) 12.375 9.247 ( -0.893 -0.457 7.282) 7.351 10.559 ( -0.038 0.390 -8.215) 8.225 11.133 ( -4.964 -2.950 20.966) 21.747 12.101 ( 11.601 3.767 -26.036) 28.752 12.944 ( -0.757 -1.000 18.994) 19.036======================= Grid point 48 (43/92) =======================q-point: (-0.10 0.22 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( -3.805 -2.867 3.125) 5.698 0.935 ( 6.497 -3.839 2.805) 8.051 1.044 ( -7.823 4.246 0.211) 8.903 1.270 ( -2.582 2.014 -2.085) 3.882 1.331 ( 0.932 0.829 -3.480) 3.697 1.441 ( 2.535 1.970 15.743) 16.067 1.565 ( 0.099 0.211 3.264) 3.272 1.653 ( -0.067 6.603 3.864) 7.651 1.944 ( 2.456 0.596 6.399) 6.880 2.050 ( 1.350 -8.580 0.351) 8.693 2.299 ( 2.771 -2.614 -2.719) 4.681 2.428 ( 1.633 -1.333 -4.376) 4.857 2.556 ( -0.655 0.572 -2.154) 2.323 2.577 ( -0.497 -1.438 -2.621) 3.031 2.723 ( 1.384 5.386 0.392) 5.575 2.797 ( -2.649 0.327 -13.283) 13.548 2.968 ( -1.896 -0.141 -4.019) 4.446 2.993 ( -1.840 -0.676 -3.609) 4.106 3.128 ( -0.315 -3.223 -0.521) 3.280 3.492 ( 0.710 0.646 15.341) 15.371 3.686 ( -1.416 1.718 12.777) 12.970 4.589 ( -1.112 0.450 -22.962) 22.993 5.399 ( -3.749 1.166 16.239) 16.707 5.990 ( -0.870 -0.160 -2.393) 2.551 8.485 ( 0.275 -0.029 5.405) 5.412 9.373 ( 0.503 -0.178 0.950) 1.090 10.569 ( 12.457 -6.281 -2.208) 14.124 10.786 ( 1.083 0.775 22.919) 22.958 12.121 ( -9.063 4.462 -17.736) 20.411 13.474 ( 2.775 -0.652 -6.285) 6.901======================= Grid point 49 (44/92) =======================q-point: (-0.10 0.47 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( 1.616 -0.000 2.429) 2.917 1.081 ( -4.548 0.000 6.520) 7.950 1.118 ( 3.884 -0.000 6.990) 7.997 1.193 ( -0.023 0.000 -1.773) 1.773 1.339 ( -3.387 0.000 -4.790) 5.867 1.341 ( 1.939 -0.000 5.011) 5.373 1.876 ( -3.300 0.000 6.237) 7.056 1.878 ( 0.178 0.000 -3.709) 3.713 2.033 ( 3.885 0.000 -12.279) 12.879 2.199 ( 5.969 -0.000 2.509) 6.475 2.203 ( -1.237 0.000 -1.404) 1.871 2.266 ( 2.922 -0.000 -4.197) 5.114 2.521 ( -4.075 0.000 -2.447) 4.753 2.528 ( 1.057 -0.000 -0.693) 1.264 2.676 ( -0.618 0.000 0.714) 0.944 2.743 ( 0.188 0.000 -3.217) 3.222 2.762 ( 0.406 -0.000 25.165) 25.168 3.012 ( -3.344 0.000 0.432) 3.372 3.103 ( -0.655 0.000 -1.467) 1.606 3.713 ( 0.460 0.000 -19.805) 19.811 4.043 ( 3.762 -0.000 8.914) 9.675 4.082 ( -5.397 0.000 4.631) 7.111 5.776 ( -3.640 0.000 4.310) 5.641 5.885 ( -0.929 0.000 -2.244) 2.429 8.844 ( -0.877 -0.000 11.633) 11.667 9.297 ( 3.619 -0.000 -7.325) 8.170 10.585 ( 1.881 -0.000 4.400) 4.785 11.157 ( 0.315 0.000 -22.154) 22.156 11.964 ( -4.081 -0.000 30.081) 30.356 13.010 ( 5.852 0.000 -17.807) 18.744======================= Grid point 50 (45/92) =======================q-point: (-0.11 -0.39 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.962 ( -7.539 0.000 -4.041) 8.553 1.119 ( 0.358 0.000 -2.350) 2.377 1.159 ( 2.996 -0.000 4.800) 5.659 1.340 ( -0.546 0.000 -0.703) 0.890 1.360 ( 2.433 -0.000 -2.736) 3.661 1.417 ( 6.196 -0.000 5.957) 8.595 1.775 ( -0.486 -0.000 1.548) 1.623 1.798 ( -5.052 0.000 -1.873) 5.388 2.013 ( 0.503 -0.000 2.080) 2.140 2.187 ( 1.257 -0.000 -3.100) 3.346 2.247 ( 6.523 -0.000 -6.230) 9.020 2.350 ( 4.727 -0.000 1.294) 4.901 2.418 ( -3.176 0.000 -0.955) 3.317 2.534 ( -1.903 0.000 0.106) 1.906 2.693 ( -0.916 0.000 -2.807) 2.953 2.694 ( -0.202 -0.000 4.150) 4.155 2.970 ( -2.100 0.000 1.045) 2.345 3.062 ( -0.943 0.000 -0.117) 0.950 3.250 ( -0.854 -0.000 23.829) 23.844 3.344 ( 2.621 0.000 -20.228) 20.397 3.963 ( -7.092 0.000 -2.837) 7.639 4.206 ( 1.020 -0.000 1.629) 1.922 5.739 ( -6.102 0.000 3.082) 6.836 5.794 ( -3.795 0.000 -2.630) 4.617 9.046 ( -0.448 -0.000 10.609) 10.618 9.162 ( 2.754 0.000 -13.161) 13.446 10.723 ( -1.939 -0.000 10.208) 10.390 10.795 ( 0.089 0.000 -14.647) 14.647 12.505 ( 1.969 -0.000 24.975) 25.052 12.818 ( 11.482 -0.000 -18.349) 21.645======================= Grid point 51 (46/92) =======================q-point: (-0.11 -0.14 -0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.689 ( -3.901 -0.750 -12.055) 12.693 0.947 ( -7.150 -11.185 -5.429) 14.342 1.090 ( 2.373 2.168 -0.773) 3.305 1.331 ( 4.075 0.418 0.666) 4.150 1.370 ( 3.916 0.758 3.735) 5.465 1.566 ( -5.055 2.698 -4.509) 7.291 1.728 ( 5.058 -0.950 0.674) 5.191 1.856 ( -1.057 0.227 -11.291) 11.343 2.017 ( 3.725 -4.525 -4.209) 7.216 2.114 ( -2.870 4.681 2.894) 6.207 2.238 ( 0.802 1.153 6.327) 6.482 2.308 ( 3.198 0.288 -9.228) 9.771 2.377 ( -2.439 1.772 -0.123) 3.017 2.543 ( -1.748 -1.800 5.389) 5.945 2.603 ( -2.192 -0.342 -1.418) 2.633 2.707 ( -0.052 -2.054 2.667) 3.367 2.939 ( 0.488 0.215 4.548) 4.579 3.049 ( 1.201 2.781 2.054) 3.660 3.088 ( -0.399 4.142 2.415) 4.811 3.705 ( -1.407 -4.534 -11.888) 12.801 3.970 ( -1.523 0.887 -11.462) 11.597 4.130 ( -0.714 -0.391 22.198) 22.213 5.579 ( -5.962 0.546 -9.655) 11.360 5.867 ( -3.732 -0.480 3.413) 5.081 8.658 ( 0.983 0.455 -10.516) 10.571 9.352 ( 1.051 -1.551 2.708) 3.293 10.482 ( 3.215 -2.590 -1.403) 4.361 11.187 ( -4.773 -3.559 -5.107) 7.844 12.123 ( 13.411 10.540 0.178) 17.058 13.263 ( 1.472 -2.271 12.735) 13.020======================= Grid point 52 (47/92) =======================q-point: (-0.11 0.11 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 131Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.562 ( -6.646 -7.798 -0.000) 10.245 0.817 ( -14.701 -4.109 -0.000) 15.265 1.099 ( 0.588 12.027 0.000) 12.041 1.158 ( 8.405 2.128 0.000) 8.670 1.392 ( -0.644 3.749 0.000) 3.804 1.432 ( -3.136 -12.291 -0.000) 12.685 1.658 ( -1.113 -2.472 -0.000) 2.711 1.664 ( 11.398 -0.474 0.000) 11.408 1.935 ( -2.629 14.516 0.000) 14.752 1.988 ( 2.063 -2.572 0.000) 3.297 2.271 ( 3.419 -9.221 0.000) 9.835 2.448 ( -1.327 -1.294 -0.000) 1.854 2.526 ( -4.612 -2.409 -0.000) 5.203 2.553 ( -1.890 0.848 -0.000) 2.072 2.719 ( -3.944 -3.045 -0.000) 4.983 2.851 ( -5.546 2.305 -0.000) 6.006 3.073 ( 0.206 2.110 0.000) 2.120 3.105 ( 0.168 -0.255 0.000) 0.305 3.227 ( 9.150 4.680 0.000) 10.277 3.237 ( -0.141 -0.387 -0.000) 0.412 3.578 ( 1.394 1.345 0.000) 1.937 4.961 ( -9.098 1.909 -0.000) 9.296 4.991 ( -0.089 0.649 0.000) 0.656 5.969 ( -2.868 -0.698 -0.000) 2.952 8.436 ( 0.407 -0.244 0.000) 0.474 9.357 ( -0.317 0.182 -0.000) 0.365 10.536 ( -0.132 -0.022 -0.000) 0.134 10.743 ( 18.580 -13.627 0.000) 23.042 12.300 ( -8.706 12.785 -0.000) 15.468 13.557 ( 2.465 -2.326 0.000) 3.389======================= Grid point 53 (48/92) =======================q-point: (-0.11 0.36 -0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.819 ( -3.236 -2.805 8.675) 9.675 1.026 ( 2.086 2.238 4.814) 5.704 1.076 ( -0.686 -0.789 0.580) 1.195 1.223 ( -0.647 2.372 1.403) 2.830 1.329 ( 2.175 1.045 -0.617) 2.491 1.478 ( -1.842 12.177 -1.346) 12.389 1.733 ( 1.861 -1.772 5.173) 5.776 1.887 ( 4.741 -6.524 3.977) 8.992 2.010 ( -5.302 -3.695 11.838) 13.487 2.229 ( 0.086 -1.744 -2.428) 2.991 2.282 ( 3.513 -0.535 5.855) 6.849 2.335 ( 1.739 -1.268 -7.067) 7.387 2.460 ( -0.387 -6.066 -3.925) 7.236 2.533 ( -1.636 -0.291 -4.677) 4.964 2.556 ( 1.111 1.338 -0.957) 1.985 2.764 ( 1.299 6.195 0.181) 6.332 2.869 ( -0.281 2.524 -3.129) 4.030 2.909 ( -2.508 -0.116 -1.715) 3.041 3.086 ( -1.048 -2.698 -2.093) 3.572 3.789 ( -0.538 -0.744 11.576) 11.612 3.877 ( -2.330 3.438 10.944) 11.705 4.154 ( -0.374 -0.508 -18.937) 18.948 5.532 ( -7.758 1.283 9.770) 12.541 5.895 ( -2.778 -0.620 -3.273) 4.337 8.639 ( 0.439 0.338 9.314) 9.330 9.415 ( 1.842 -1.009 0.232) 2.113 10.708 ( 10.718 -7.539 -8.434) 15.584 11.325 ( -2.698 -1.383 19.354) 19.590 11.621 ( -0.259 10.502 -8.726) 13.656 13.375 ( 4.732 -2.282 -11.156) 12.331======================= Grid point 54 (49/92) =======================q-point: (-0.12 0.49 -0.63)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -2.064 7.136 3.628) 8.267 1.071 ( -2.192 0.887 3.295) 4.056 1.135 ( 4.430 -3.250 3.295) 6.406 1.253 ( -1.155 -2.593 1.911) 3.422 1.413 ( 2.975 3.239 4.108) 6.019 1.499 ( 1.070 11.130 4.513) 12.058 1.785 ( 1.896 -2.506 -4.204) 5.248 1.880 ( 0.651 -1.523 -3.329) 3.718 2.018 ( -3.680 -3.875 -8.206) 9.792 2.178 ( -3.359 -2.931 4.134) 6.080 2.221 ( 3.542 -6.370 0.013) 7.289 2.393 ( -0.241 -1.421 -4.726) 4.941 2.455 ( 1.124 -3.270 0.364) 3.477 2.507 ( 1.166 -1.094 -0.402) 1.649 2.745 ( -2.017 10.161 0.189) 10.361 2.772 ( 0.048 1.898 14.302) 14.427 2.854 ( 0.440 -1.849 2.970) 3.527 2.875 ( 2.574 1.173 1.463) 3.185 3.012 ( -2.258 -2.427 -2.062) 3.904 3.710 ( -0.782 -2.120 -16.165) 16.322 3.895 ( -3.876 6.137 2.076) 7.550 4.126 ( 1.741 -2.936 6.894) 7.692 5.535 ( -6.204 1.635 6.167) 8.899 5.773 ( -2.684 -1.216 -3.404) 4.502 8.845 ( 0.179 1.292 11.090) 11.167 9.402 ( 1.908 -2.272 -7.010) 7.612 10.675 ( 2.795 -2.714 -5.776) 6.967 11.057 ( -2.565 -2.346 -14.813) 15.216 12.125 ( 4.183 9.927 27.850) 29.861 13.229 ( 4.770 -4.558 -13.405) 14.940======================= Grid point 55 (50/92) =======================q-point: (-0.12 -0.26 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.747 ( -5.097 0.000 -6.519) 8.275 0.999 ( 1.432 0.000 -12.221) 12.304 1.162 ( -1.954 0.000 -5.008) 5.376 1.329 ( 2.150 -0.000 5.667) 6.061 1.406 ( 3.913 -0.000 -0.320) 3.926 1.562 ( -0.801 0.000 -0.938) 1.233 1.730 ( -0.972 -0.000 4.836) 4.933 1.985 ( 4.545 -0.000 9.754) 10.761 2.033 ( -0.594 0.000 -10.120) 10.137 2.091 ( -1.627 0.000 3.570) 3.923 2.270 ( 7.025 -0.000 -4.931) 8.583 2.348 ( -3.997 0.000 0.645) 4.048 2.411 ( 1.585 -0.000 -2.139) 2.662 2.511 ( -1.933 0.000 3.673) 4.150 2.565 ( -4.367 0.000 -4.817) 6.502 2.741 ( -0.550 0.000 0.183) 0.579 2.991 ( 4.063 -0.000 -2.226) 4.633 3.048 ( -1.264 0.000 1.418) 1.900 3.087 ( -0.184 0.000 -7.634) 7.636 3.683 ( -0.497 -0.000 22.319) 22.325 3.763 ( -3.227 0.000 -6.465) 7.226 4.135 ( -1.382 0.000 -7.691) 7.814 5.633 ( -4.035 0.000 -5.927) 7.170 5.707 ( -4.017 0.000 4.368) 5.935 8.924 ( 0.868 0.000 -13.896) 13.923 9.237 ( 0.565 -0.000 8.399) 8.418 10.581 ( 0.635 0.000 -7.947) 7.972 10.883 ( -3.952 0.000 11.364) 12.032 12.751 ( 12.194 -0.000 -13.047) 17.858 12.962 ( 1.630 -0.000 18.208) 18.281======================= Grid point 57 (51/92) =======================q-point: (-0.12 0.24 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.511 ( -0.366 -6.358 9.925) 11.792 0.822 ( -6.373 -6.912 15.674) 18.277 1.143 ( 0.066 11.545 4.647) 12.445 1.228 ( 1.108 0.091 -2.445) 2.686 1.384 ( -3.724 -14.529 2.565) 15.216 1.458 ( 3.690 2.550 0.843) 4.564 1.704 ( 1.473 4.632 4.914) 6.912 1.811 ( -2.661 11.544 -1.637) 11.960 1.869 ( 4.303 -0.623 -1.157) 4.499 2.133 ( 5.296 -2.134 9.870) 11.403 2.296 ( 0.583 -4.983 -2.994) 5.843 2.338 ( -2.051 -6.236 -3.656) 7.514 2.464 ( -1.050 -1.378 -1.377) 2.213 2.516 ( -3.321 -1.774 1.200) 3.951 2.607 ( -5.442 0.630 -6.753) 8.695 2.692 ( -3.223 -3.116 1.090) 4.613 3.016 ( 0.265 3.148 -5.013) 5.925 3.049 ( -0.972 0.865 -4.505) 4.689 3.179 ( 4.608 1.938 -4.623) 6.809 3.569 ( 4.490 1.610 10.477) 11.511 3.712 ( 0.413 3.169 8.541) 9.119 4.504 ( -3.347 1.107 -18.928) 19.253 5.207 ( -4.762 2.099 13.062) 14.061 5.885 ( -2.452 -1.194 -2.795) 3.906 8.503 ( 0.399 -0.020 5.925) 5.939 9.379 ( 0.048 -0.106 2.433) 2.435 10.723 ( 2.332 -4.076 10.541) 11.540 11.115 ( 15.343 -8.757 2.754) 17.879 11.963 ( -10.920 14.418 -7.859) 19.720 13.544 ( 2.034 -3.663 -5.951) 7.278======================= Grid point 58 (52/92) =======================q-point: (-0.12 0.38 -0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 136Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.803 ( 0.000 -1.846 15.264) 15.376 0.981 ( 0.000 -6.141 6.537) 8.969 1.164 ( -0.000 -1.001 -5.674) 5.761 1.217 ( -0.000 8.539 1.400) 8.653 1.465 ( -0.000 2.522 -1.087) 2.746 1.523 ( 0.000 -15.672 14.090) 21.074 1.728 ( -0.000 14.937 0.079) 14.937 1.832 ( -0.000 0.641 0.678) 0.933 1.959 ( 0.000 -2.192 6.898) 7.238 2.169 ( -0.000 3.586 -7.670) 8.467 2.298 ( 0.000 -9.184 -1.118) 9.252 2.355 ( -0.000 0.362 -8.551) 8.559 2.441 ( 0.000 -1.435 -2.707) 3.064 2.483 ( 0.000 3.155 15.641) 15.956 2.496 ( 0.000 -2.406 1.915) 3.075 2.705 ( 0.000 -4.363 2.649) 5.104 2.924 ( 0.000 -3.441 -4.253) 5.471 2.949 ( -0.000 6.928 -3.603) 7.809 3.125 ( -0.000 1.858 -5.916) 6.201 3.775 ( -0.000 5.827 7.163) 9.234 3.892 ( 0.000 -4.842 9.470) 10.636 4.117 ( -0.000 -0.100 -17.821) 17.821 5.365 ( -0.000 2.816 9.374) 9.787 5.791 ( 0.000 -1.495 -3.945) 4.219 8.665 ( 0.000 0.820 9.930) 9.964 9.424 ( 0.000 -1.640 0.749) 1.803 10.768 ( 0.000 -10.244 -8.202) 13.123 11.167 ( 0.000 -5.680 -9.599) 11.153 12.022 ( -0.000 22.266 20.297) 30.129 13.403 ( 0.000 -5.168 -10.785) 11.960======================= Grid point 59 (53/92) =======================q-point: (-0.12 -0.37 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.916 ( -0.000 10.400 -2.528) 10.702 1.123 ( -0.000 0.799 2.395) 2.524 1.241 ( 0.000 -2.578 1.387) 2.927 1.245 ( 0.000 -2.433 -3.829) 4.537 1.479 ( -0.000 4.309 1.253) 4.487 1.653 ( -0.000 8.482 6.821) 10.885 1.669 ( -0.000 -0.848 -9.442) 9.480 1.856 ( -0.000 1.404 6.042) 6.203 1.949 ( 0.000 -6.909 2.030) 7.201 2.158 ( 0.000 -10.698 -0.881) 10.734 2.251 ( -0.000 0.391 -8.613) 8.621 2.304 ( 0.000 -3.188 3.457) 4.703 2.473 ( -0.000 -0.031 -4.134) 4.134 2.497 ( 0.000 -1.321 1.218) 1.797 2.723 ( -0.000 7.868 1.316) 7.977 2.766 ( -0.000 5.465 -6.488) 8.483 2.929 ( 0.000 -2.587 4.075) 4.827 2.967 ( 0.000 -3.468 1.317) 3.710 3.245 ( 0.000 0.956 22.400) 22.420 3.354 ( 0.000 -4.656 -18.881) 19.446 3.893 ( -0.000 8.932 0.714) 8.961 4.187 ( 0.000 -4.331 -2.100) 4.813 5.582 ( -0.000 1.759 5.229) 5.517 5.670 ( 0.000 -1.824 -4.279) 4.651 9.072 ( -0.000 2.650 11.825) 12.119 9.197 ( -0.000 -2.454 -14.489) 14.696 10.698 ( -0.000 1.544 6.349) 6.534 10.779 ( -0.000 -1.704 -12.077) 12.196 12.653 ( -0.000 7.317 22.162) 23.338 13.021 ( 0.000 -7.707 -13.934) 15.923======================= Grid point 60 (54/92) =======================q-point: (-0.12 -0.12 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.484 ( -0.000 0.000 -12.966) 12.966 0.724 ( -0.000 0.000 -17.377) 17.377 1.197 ( 0.000 -0.000 7.841) 7.841 1.254 ( -0.000 0.000 -20.553) 20.553 1.471 ( 0.000 -0.000 6.166) 6.166 1.490 ( -0.000 0.000 -1.875) 1.875 1.843 ( 0.000 -0.000 3.309) 3.309 1.874 ( 0.000 -0.000 0.038) 0.038 2.138 ( -0.000 0.000 -5.439) 5.439 2.163 ( 0.000 -0.000 5.087) 5.087 2.260 ( -0.000 0.000 -3.795) 3.795 2.342 ( -0.000 0.000 -3.226) 3.226 2.363 ( 0.000 -0.000 7.902) 7.902 2.431 ( -0.000 0.000 -1.285) 1.285 2.583 ( 0.000 -0.000 2.637) 2.637 2.804 ( -0.000 0.000 -12.636) 12.636 2.829 ( 0.000 -0.000 6.877) 6.877 3.074 ( 0.000 -0.000 2.250) 2.250 3.097 ( 0.000 -0.000 2.779) 2.779 3.578 ( -0.000 0.000 -9.728) 9.728 3.925 ( -0.000 0.000 -10.704) 10.704 4.104 ( 0.000 -0.000 21.272) 21.272 5.435 ( -0.000 0.000 -9.775) 9.775 5.757 ( 0.000 -0.000 4.414) 4.414 8.685 ( -0.000 0.000 -11.236) 11.236 9.355 ( 0.000 -0.000 2.650) 2.650 10.526 ( 0.000 -0.000 0.990) 0.990 11.026 ( 0.000 -0.000 8.366) 8.366 12.693 ( -0.000 0.000 -7.976) 7.976 13.275 ( 0.000 -0.000 12.640) 12.640======================= Grid point 61 (55/92) =======================q-point: (-0.12 0.13 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.215 ( 0.000 -10.466 0.000) 10.466 0.219 ( 0.000 -11.105 0.000) 11.105 0.635 ( 0.000 -31.862 0.000) 31.862 1.340 ( -0.000 10.138 -0.000) 10.138 1.478 ( -0.000 4.332 -0.000) 4.332 1.594 ( -0.000 1.895 -0.000) 1.895 1.781 ( -0.000 6.198 -0.000) 6.198 1.889 ( 0.000 -2.445 0.000) 2.445 1.985 ( 0.000 -2.899 0.000) 2.899 2.038 ( -0.000 11.301 -0.000) 11.301 2.121 ( 0.000 -10.952 0.000) 10.952 2.286 ( 0.000 -2.806 0.000) 2.806 2.387 ( -0.000 1.224 -0.000) 1.224 2.497 ( 0.000 -7.195 0.000) 7.195 2.504 ( 0.000 -0.986 0.000) 0.986 2.626 ( 0.000 -0.207 0.000) 0.207 3.103 ( 0.000 -0.231 0.000) 0.231 3.133 ( -0.000 2.091 -0.000) 2.091 3.224 ( 0.000 -0.386 0.000) 0.386 3.607 ( -0.000 2.472 -0.000) 2.472 3.870 ( -0.000 6.940 -0.000) 6.940 4.732 ( -0.000 2.127 -0.000) 2.127 5.007 ( -0.000 0.717 -0.000) 0.717 5.866 ( 0.000 -1.008 0.000) 1.008 8.440 ( 0.000 -0.277 0.000) 0.277 9.354 ( -0.000 0.211 -0.000) 0.211 10.532 ( 0.000 -0.026 0.000) 0.026 11.247 ( 0.000 -4.804 0.000) 4.804 11.887 ( -0.000 1.067 -0.000) 1.067 13.559 ( 0.000 -2.609 0.000) 2.609======================= Grid point 66 (56/92) =======================q-point: (-0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.458 ( 12.354 -0.000 0.000) 12.354 0.723 ( 17.880 -0.000 0.000) 17.880 0.891 ( 18.696 -0.000 0.000) 18.696 1.214 ( -13.816 0.000 -0.000) 13.816 1.481 ( -2.233 0.000 -0.000) 2.233 1.536 ( -4.081 0.000 -0.000) 4.081 1.646 ( -9.522 0.000 -0.000) 9.522 1.686 ( -5.235 0.000 -0.000) 5.235 1.839 ( -5.161 0.000 -0.000) 5.161 2.048 ( 3.179 -0.000 0.000) 3.179 2.278 ( 2.552 -0.000 0.000) 2.552 2.415 ( 5.035 -0.000 0.000) 5.035 2.421 ( 1.028 -0.000 0.000) 1.028 2.569 ( 2.242 -0.000 0.000) 2.242 2.886 ( 7.689 -0.000 0.000) 7.689 2.895 ( -6.345 0.000 -0.000) 6.345 3.099 ( -0.005 0.000 -0.000) 0.005 3.156 ( -1.907 0.000 -0.000) 1.907 3.171 ( -0.407 0.000 -0.000) 0.407 3.227 ( 0.334 -0.000 0.000) 0.334 3.571 ( -2.315 0.000 -0.000) 2.315 4.951 ( 7.546 -0.000 0.000) 7.546 5.007 ( -0.354 0.000 -0.000) 0.354 5.951 ( 3.485 -0.000 0.000) 3.485 8.430 ( -0.227 0.000 -0.000) 0.227 9.361 ( 0.178 -0.000 0.000) 0.178 10.444 ( -5.029 0.000 -0.000) 5.029 10.535 ( 0.148 -0.000 0.000) 0.148 12.664 ( -7.761 0.000 -0.000) 7.761 13.500 ( -0.805 0.000 -0.000) 0.805======================= Grid point 68 (57/92) =======================q-point: (-0.14 -0.36 0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.079 ( -0.881 2.802 -5.338) 6.093 1.079 ( -0.881 -2.802 5.338) 6.093 1.231 ( 1.482 -1.916 -4.163) 4.816 1.231 ( 1.482 1.916 4.163) 4.816 1.511 ( -2.949 -1.358 -6.983) 7.701 1.511 ( -2.949 1.358 6.983) 7.701 1.777 ( -2.822 -8.664 -2.547) 9.461 1.777 ( -2.822 8.664 2.547) 9.461 1.978 ( 3.376 -2.882 -2.667) 5.178 1.978 ( 3.376 2.882 2.667) 5.178 2.297 ( 0.307 0.248 -3.281) 3.305 2.297 ( 0.307 -0.248 3.281) 3.305 2.422 ( -2.820 -1.181 -0.117) 3.060 2.422 ( -2.820 1.181 0.117) 3.060 2.862 ( 1.298 -4.041 0.759) 4.312 2.862 ( 1.298 4.041 -0.759) 4.312 2.926 ( 0.981 -5.789 -0.816) 5.928 2.926 ( 0.981 5.789 0.816) 5.928 3.268 ( -0.273 -1.543 -23.511) 23.563 3.268 ( -0.273 1.543 23.511) 23.563 4.122 ( 2.355 -2.883 -0.253) 3.731 4.122 ( 2.355 2.883 0.253) 3.731 5.763 ( 4.902 -1.129 -2.778) 5.746 5.763 ( 4.902 1.129 2.778) 5.746 9.101 ( -1.332 -2.349 -11.876) 12.180 9.101 ( -1.332 2.349 11.876) 12.180 10.766 ( 1.269 -1.463 -13.654) 13.791 10.766 ( 1.269 1.463 13.654) 13.791 12.655 ( -6.840 -6.361 -22.056) 23.952 12.655 ( -6.840 6.361 22.056) 23.952======================= Grid point 72 (58/92) =======================q-point: (-0.15 0.28 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.770 ( 9.963 -0.000 6.466) 11.877 0.955 ( 13.410 -0.000 -4.821) 14.250 0.994 ( -6.378 0.000 2.871) 6.995 1.232 ( -4.774 0.000 -1.055) 4.889 1.389 ( -3.640 0.000 -3.158) 4.819 1.494 ( -2.573 -0.000 15.489) 15.702 1.587 ( -5.075 0.000 3.439) 6.130 1.668 ( -3.449 0.000 5.634) 6.606 1.785 ( 5.021 -0.000 3.334) 6.028 2.125 ( 1.028 -0.000 2.405) 2.616 2.277 ( 0.941 0.000 -3.237) 3.371 2.411 ( 2.176 -0.000 -2.968) 3.680 2.516 ( 2.503 -0.000 -7.054) 7.485 2.556 ( 3.373 -0.000 3.106) 4.585 2.726 ( -4.699 0.000 -3.794) 6.040 2.810 ( 1.022 0.000 -12.992) 13.032 2.993 ( -2.348 0.000 -6.117) 6.552 3.076 ( -2.470 0.000 -0.811) 2.600 3.183 ( -0.570 0.000 -0.485) 0.749 3.448 ( 2.250 -0.000 13.947) 14.127 3.699 ( -1.447 -0.000 13.973) 14.048 4.589 ( 0.652 0.000 -23.254) 23.263 5.406 ( 1.818 -0.000 16.505) 16.605 5.979 ( 1.926 -0.000 -2.398) 3.075 8.485 ( -0.256 -0.000 5.761) 5.767 9.365 ( 0.366 -0.000 -0.094) 0.378 10.438 ( 4.766 -0.000 0.380) 4.781 10.785 ( -1.194 -0.000 22.887) 22.918 12.287 ( -10.176 0.000 -18.507) 21.119 13.435 ( 1.142 0.000 -6.621) 6.719======================= Grid point 74 (59/92) =======================q-point: (-0.15 -0.22 0.65)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.948 ( 0.115 1.309 -6.274) 6.410 1.074 ( -0.314 -0.511 -9.309) 9.328 1.173 ( 0.205 -1.133 4.088) 4.248 1.300 ( -0.640 0.295 -3.442) 3.514 1.326 ( -0.112 0.425 -2.074) 2.120 1.630 ( 1.526 1.692 0.079) 2.280 1.680 ( -2.537 -4.132 1.915) 5.213 1.777 ( -1.219 1.804 1.228) 2.500 2.017 ( 0.207 0.023 6.090) 6.094 2.191 ( 1.211 -0.300 3.171) 3.408 2.219 ( -1.290 0.325 -3.106) 3.379 2.292 ( 4.112 3.953 2.202) 6.114 2.405 ( -3.347 -0.642 3.782) 5.091 2.454 ( -0.739 -2.210 4.531) 5.095 2.756 ( -0.968 -0.307 -25.409) 25.429 2.835 ( 0.946 1.816 -3.186) 3.788 2.917 ( -0.005 -0.916 0.300) 0.964 2.943 ( 1.451 -2.606 1.362) 3.280 2.978 ( -0.513 1.061 2.503) 2.767 3.710 ( 0.359 -0.012 21.950) 21.953 4.020 ( 0.308 1.615 -10.126) 10.259 4.145 ( 1.465 -1.270 -5.025) 5.386 5.786 ( 2.665 -0.376 -3.842) 4.691 5.874 ( 1.662 0.284 2.378) 2.915 8.852 ( -0.362 -0.485 -11.956) 11.971 9.263 ( -1.126 1.109 7.306) 7.475 10.558 ( -0.635 0.370 -7.791) 7.826 11.182 ( 3.418 1.406 23.922) 24.205 12.021 ( -5.637 -3.803 -29.499) 30.273 12.969 ( -1.995 1.546 18.624) 18.794======================= Grid point 76 (60/92) =======================q-point: (-0.16 0.16 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.784 ( -4.930 -1.892 -0.000) 5.281 0.900 ( 10.304 -2.855 0.000) 10.692 1.080 ( -8.571 4.042 -0.000) 9.476 1.129 ( -10.082 -1.638 -0.000) 10.214 1.372 ( -2.474 1.351 -0.000) 2.819 1.427 ( 11.255 0.256 0.000) 11.258 1.516 ( 0.678 -2.300 0.000) 2.398 1.591 ( -0.094 11.652 0.000) 11.652 1.880 ( 0.990 2.625 0.000) 2.806 2.056 ( 1.869 -9.835 -0.000) 10.011 2.327 ( 2.906 -3.801 0.000) 4.784 2.471 ( 1.072 -0.517 0.000) 1.190 2.577 ( -1.930 0.367 -0.000) 1.964 2.602 ( 0.589 0.144 0.000) 0.607 2.721 ( 0.679 4.449 0.000) 4.501 2.922 ( -4.239 -2.586 -0.000) 4.966 3.064 ( -1.259 -0.988 -0.000) 1.600 3.104 ( 0.255 -0.122 0.000) 0.283 3.125 ( -1.069 0.255 -0.000) 1.099 3.241 ( 0.202 -0.038 0.000) 0.205 3.537 ( -0.245 1.661 0.000) 1.679 4.989 ( -0.456 0.156 -0.000) 0.482 5.066 ( -4.895 1.975 -0.000) 5.278 6.015 ( -0.843 -0.119 -0.000) 0.851 8.431 ( 0.334 -0.070 0.000) 0.341 9.360 ( -0.253 0.054 -0.000) 0.259 10.538 ( -0.045 -0.006 -0.000) 0.045 10.604 ( 16.449 -7.192 0.000) 17.952 12.302 ( -10.657 5.377 -0.000) 11.937 13.535 ( 2.583 -0.598 0.000) 2.651======================= Grid point 77 (61/92) =======================q-point: (-0.16 0.41 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.966 ( 2.366 -0.000 7.632) 7.990 0.988 ( -8.613 0.000 1.720) 8.783 1.056 ( 5.476 -0.000 -4.191) 6.896 1.171 ( 1.990 -0.000 7.904) 8.150 1.266 ( -0.521 0.000 -2.032) 2.098 1.438 ( -5.150 0.000 -4.441) 6.800 1.747 ( -1.224 -0.000 6.804) 6.914 1.859 ( 3.605 -0.000 11.049) 11.623 2.093 ( 3.865 -0.000 7.153) 8.130 2.210 ( 0.858 -0.000 10.403) 10.439 2.226 ( 2.118 -0.000 -4.105) 4.620 2.319 ( 0.623 0.000 -11.224) 11.241 2.468 ( 3.455 -0.000 -1.794) 3.893 2.578 ( -0.024 0.000 -5.221) 5.221 2.583 ( -3.509 0.000 -2.623) 4.381 2.658 ( 0.101 -0.000 0.817) 0.823 2.832 ( -1.014 0.000 -5.751) 5.839 3.009 ( -3.779 0.000 -0.126) 3.781 3.139 ( -1.001 0.000 -1.909) 2.155 3.769 ( 2.359 -0.000 13.147) 13.357 3.918 ( -4.174 0.000 11.710) 12.432 4.157 ( 0.511 0.000 -20.660) 20.666 5.642 ( -4.066 0.000 9.902) 10.704 5.937 ( -0.773 0.000 -2.977) 3.075 8.633 ( -0.150 -0.000 9.619) 9.621 9.381 ( 2.535 -0.000 -1.418) 2.905 10.575 ( 8.993 -0.000 -2.617) 9.365 11.308 ( 2.386 -0.000 28.336) 28.436 11.667 ( -10.508 0.000 -21.047) 23.525 13.301 ( 4.257 -0.000 -12.194) 12.916======================= Grid point 81 (62/92) =======================q-point: (-0.17 0.29 -0.58)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.709 ( -6.924 -5.841 2.343) 9.357 0.909 ( -1.205 6.242 5.084) 8.141 1.088 ( 0.208 -3.086 2.398) 3.914 1.153 ( -2.681 -0.478 7.216) 7.713 1.325 ( 0.394 3.151 0.550) 3.223 1.493 ( -0.194 12.694 -1.345) 12.766 1.613 ( 1.712 -0.791 5.938) 6.230 1.696 ( 5.884 1.623 4.215) 7.418 1.928 ( -1.732 -7.176 4.314) 8.550 2.129 ( 4.930 -8.150 2.426) 9.829 2.339 ( 0.570 -0.963 -4.327) 4.470 2.454 ( 1.199 -3.253 -2.862) 4.496 2.522 ( -1.025 -1.724 -1.683) 2.619 2.570 ( -1.323 -0.010 -0.537) 1.428 2.709 ( -5.606 0.626 -10.096) 11.566 2.761 ( 1.039 3.413 -0.169) 3.571 2.930 ( -1.615 1.590 -4.695) 5.214 2.995 ( 2.271 1.903 -6.455) 7.102 3.118 ( -0.479 -1.830 -0.877) 2.085 3.509 ( 1.309 -0.078 16.050) 16.103 3.655 ( -1.791 3.194 10.577) 11.193 4.550 ( -2.913 0.713 -20.863) 21.077 5.289 ( -6.824 1.508 15.233) 16.760 5.954 ( -2.537 -0.515 -2.527) 3.618 8.494 ( 0.567 -0.028 5.364) 5.394 9.380 ( 0.118 -0.102 2.318) 2.323 10.746 ( 2.451 -3.296 15.683) 16.212 10.958 ( 18.473 -6.899 -0.823) 19.736 11.924 ( -10.969 9.339 -13.761) 19.922 13.541 ( 3.851 -1.799 -5.816) 7.204======================= Grid point 82 (63/92) =======================q-point: ( 0.83 -0.46 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( -5.429 0.000 4.356) 6.961 1.093 ( 3.708 -0.000 0.870) 3.809 1.115 ( -2.462 0.000 2.440) 3.467 1.255 ( 4.400 -0.000 8.026) 9.153 1.308 ( -0.266 0.000 -0.244) 0.361 1.370 ( 1.410 -0.000 2.982) 3.298 1.825 ( -1.773 0.000 1.553) 2.357 1.872 ( -0.524 0.000 -8.269) 8.286 2.083 ( 0.537 0.000 -10.110) 10.124 2.234 ( 4.362 -0.000 -2.262) 4.913 2.256 ( -0.149 -0.000 7.309) 7.310 2.354 ( 4.232 -0.000 -2.825) 5.088 2.471 ( 0.428 0.000 -3.413) 3.440 2.538 ( 0.014 0.000 -0.399) 0.399 2.648 ( -2.413 0.000 0.607) 2.488 2.741 ( -0.214 -0.000 2.693) 2.702 2.785 ( 1.882 -0.000 17.023) 17.127 2.941 ( -3.542 0.000 1.380) 3.802 3.081 ( -1.639 0.000 -1.391) 2.150 3.729 ( 1.231 0.000 -18.577) 18.618 3.951 ( -7.714 0.000 4.044) 8.709 4.104 ( 2.733 -0.000 8.079) 8.529 5.663 ( -7.478 0.000 5.227) 9.124 5.843 ( -2.990 0.000 -2.673) 4.010 8.833 ( -0.237 -0.000 10.964) 10.967 9.370 ( 3.550 -0.000 -7.152) 7.984 10.638 ( 3.445 -0.000 -2.286) 4.134 11.125 ( -2.707 0.000 -18.891) 19.084 11.963 ( 2.735 -0.000 30.620) 30.741 13.145 ( 7.570 -0.000 -15.172) 16.956======================= Grid point 85 (64/92) =======================q-point: (-0.18 -0.32 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -4.657 0.000 -3.913) 6.082 1.119 ( -0.359 0.000 0.100) 0.372 1.221 ( 3.115 -0.000 2.631) 4.078 1.313 ( -2.005 0.000 -4.216) 4.669 1.412 ( 2.532 -0.000 0.046) 2.533 1.515 ( 3.802 -0.000 7.265) 8.200 1.710 ( -3.572 0.000 -5.130) 6.251 1.805 ( 3.001 -0.000 5.029) 5.856 2.018 ( 0.094 -0.000 1.320) 1.324 2.223 ( 2.028 0.000 -7.180) 7.461 2.316 ( -4.169 0.000 3.069) 5.177 2.361 ( 4.822 -0.000 -3.384) 5.891 2.461 ( 3.131 -0.000 -3.248) 4.511 2.484 ( -2.719 0.000 -1.114) 2.938 2.669 ( -2.035 0.000 5.275) 5.654 2.677 ( -0.113 0.000 -6.125) 6.126 2.952 ( -0.032 -0.000 3.213) 3.213 3.029 ( -2.160 0.000 0.442) 2.204 3.239 ( -0.297 -0.000 23.296) 23.298 3.394 ( 2.223 0.000 -18.677) 18.809 3.838 ( -5.200 0.000 -1.073) 5.310 4.221 ( 0.657 -0.000 -0.721) 0.975 5.621 ( -5.300 0.000 4.625) 7.035 5.722 ( -3.162 0.000 -3.629) 4.813 9.044 ( 0.053 -0.000 10.925) 10.925 9.206 ( 1.628 0.000 -14.411) 14.503 10.693 ( -1.044 -0.000 6.525) 6.608 10.795 ( 0.046 0.000 -13.541) 13.541 12.553 ( 2.356 -0.000 24.099) 24.214 13.017 ( 8.113 -0.000 -13.884) 16.081======================= Grid point 87 (65/92) =======================q-point: (-0.18 0.18 -0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 131Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.446 ( -5.193 -8.098 -0.000) 9.620 0.553 ( -11.665 -7.241 -0.000) 13.730 1.085 ( 0.631 10.399 0.000) 10.418 1.274 ( -3.522 -15.079 -0.000) 15.485 1.379 ( -0.518 5.392 0.000) 5.417 1.429 ( 7.747 -0.351 0.000) 7.755 1.661 ( 0.940 2.133 0.000) 2.331 1.855 ( 7.884 -1.670 0.000) 8.059 1.860 ( -5.197 15.654 -0.000) 16.494 2.032 ( 2.481 -4.925 0.000) 5.514 2.327 ( 2.026 -10.571 -0.000) 10.763 2.401 ( -3.138 0.087 -0.000) 3.139 2.425 ( -5.320 -3.771 -0.000) 6.521 2.528 ( -0.583 -0.270 -0.000) 0.643 2.640 ( -3.193 -4.168 -0.000) 5.250 2.721 ( -6.743 -0.109 -0.000) 6.744 3.076 ( 0.081 3.221 0.000) 3.222 3.107 ( 0.106 -0.311 0.000) 0.329 3.234 ( -0.108 -0.512 -0.000) 0.523 3.442 ( 10.765 6.741 0.000) 12.701 3.617 ( 2.974 4.665 0.000) 5.533 4.780 ( -8.585 3.008 -0.000) 9.097 4.990 ( -0.070 0.920 0.000) 0.922 5.915 ( -2.350 -1.149 -0.000) 2.616 8.443 ( 0.326 -0.351 0.000) 0.479 9.351 ( -0.255 0.267 -0.000) 0.369 10.533 ( -0.106 -0.033 -0.000) 0.111 11.124 ( 18.964 -15.256 0.000) 24.339 12.069 ( -14.554 12.831 -0.000) 19.402 13.603 ( 1.925 -3.321 0.000) 3.839======================= Grid point 88 (66/92) =======================q-point: (-0.18 0.43 -0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.788 ( -0.353 1.051 11.470) 11.524 1.026 ( -1.605 1.501 1.636) 2.740 1.090 ( 2.053 0.246 3.175) 3.789 1.216 ( -0.477 -1.009 2.795) 3.010 1.361 ( 1.374 5.258 -0.209) 5.439 1.472 ( 1.011 9.449 -0.340) 9.509 1.753 ( 0.168 -1.059 5.953) 6.049 1.902 ( -4.817 -5.342 10.625) 12.831 1.996 ( 5.495 -6.948 1.786) 9.037 2.179 ( -3.791 -1.844 -7.236) 8.375 2.353 ( 0.125 -0.422 -9.222) 9.232 2.377 ( 5.159 -0.468 10.019) 11.279 2.467 ( 0.474 -7.393 -2.239) 7.739 2.492 ( -1.765 -1.060 -2.475) 3.220 2.556 ( -1.468 0.842 2.138) 2.727 2.777 ( 0.135 4.769 -0.177) 4.774 2.823 ( -2.846 1.273 -1.162) 3.327 2.940 ( 3.568 1.711 -4.868) 6.273 3.070 ( -0.290 -0.545 -3.546) 3.599 3.725 ( -4.480 2.934 7.677) 9.360 3.898 ( 3.161 0.243 12.642) 13.034 4.137 ( -1.364 -0.275 -17.088) 17.145 5.385 ( -6.492 1.756 9.429) 11.582 5.842 ( -2.314 -0.961 -3.570) 4.362 8.647 ( 0.341 0.522 9.083) 9.104 9.439 ( 0.704 -0.758 2.023) 2.272 10.900 ( 7.854 -10.494 -13.072) 18.512 11.279 ( -1.581 -3.216 -1.287) 3.808 11.629 ( 0.522 15.724 14.063) 21.102 13.458 ( 3.374 -3.288 -9.958) 11.016======================= Grid point 89 (67/92) =======================q-point: (-0.19 0.56 -0.56)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.943 ( -0.000 8.943 2.098) 9.185 1.045 ( -0.000 1.431 4.118) 4.359 1.204 ( 0.000 -4.325 5.098) 6.685 1.221 ( 0.000 -2.948 0.267) 2.960 1.444 ( -0.000 2.954 3.381) 4.490 1.511 ( -0.000 11.415 5.450) 12.649 1.808 ( -0.000 0.125 -2.125) 2.128 1.912 ( -0.000 2.678 -9.561) 9.929 1.952 ( 0.000 -12.051 -2.061) 12.226 2.138 ( 0.000 -1.028 4.842) 4.950 2.264 ( 0.000 -7.524 -1.010) 7.591 2.384 ( -0.000 -0.611 -5.337) 5.372 2.461 ( 0.000 -5.298 1.529) 5.514 2.525 ( 0.000 -0.335 -1.265) 1.309 2.716 ( -0.000 10.904 0.146) 10.905 2.774 ( 0.000 1.480 14.707) 14.781 2.849 ( 0.000 -3.060 3.862) 4.927 2.955 ( 0.000 -3.004 -0.104) 3.006 2.955 ( -0.000 3.313 -3.171) 4.586 3.695 ( -0.000 -1.702 -12.399) 12.515 3.860 ( -0.000 6.256 -1.302) 6.390 4.145 ( 0.000 -3.493 6.517) 7.394 5.468 ( -0.000 2.020 6.701) 6.999 5.746 ( 0.000 -1.415 -3.693) 3.954 8.847 ( 0.000 1.445 11.061) 11.155 9.420 ( 0.000 -2.240 -6.681) 7.046 10.705 ( 0.000 -2.951 -8.698) 9.185 11.031 ( 0.000 -3.126 -13.166) 13.532 12.167 ( -0.000 11.266 27.702) 29.906 13.278 ( 0.000 -5.072 -12.400) 13.397======================= Grid point 90 (68/92) =======================q-point: (-0.19 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.694 ( -0.000 0.000 -7.583) 7.583 1.017 ( -0.000 0.000 -11.496) 11.496 1.143 ( -0.000 0.000 -3.460) 3.460 1.352 ( 0.000 -0.000 5.663) 5.663 1.447 ( -0.000 0.000 -1.741) 1.741 1.540 ( -0.000 0.000 -3.883) 3.883 1.727 ( 0.000 -0.000 7.591) 7.591 2.027 ( -0.000 0.000 -12.440) 12.440 2.047 ( 0.000 -0.000 11.400) 11.400 2.077 ( 0.000 -0.000 3.953) 3.953 2.288 ( 0.000 -0.000 0.075) 0.075 2.372 ( -0.000 0.000 -5.698) 5.698 2.416 ( -0.000 0.000 -1.483) 1.483 2.491 ( 0.000 -0.000 4.682) 4.682 2.506 ( -0.000 0.000 -8.058) 8.058 2.735 ( 0.000 -0.000 4.021) 4.021 3.026 ( 0.000 -0.000 2.190) 2.190 3.034 ( 0.000 -0.000 1.900) 1.900 3.090 ( -0.000 0.000 -14.495) 14.495 3.679 ( 0.000 -0.000 22.473) 22.473 3.731 ( -0.000 0.000 -5.516) 5.516 4.119 ( -0.000 0.000 -8.591) 8.591 5.591 ( -0.000 0.000 -6.337) 6.337 5.664 ( 0.000 -0.000 4.972) 4.972 8.932 ( -0.000 0.000 -14.149) 14.149 9.244 ( 0.000 -0.000 8.653) 8.653 10.588 ( -0.000 0.000 -7.506) 7.506 10.843 ( 0.000 -0.000 9.877) 9.877 12.877 ( -0.000 0.000 -10.724) 10.724 12.980 ( 0.000 -0.000 17.863) 17.863======================= Grid point 92 (69/92) =======================q-point: (-0.19 0.31 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( 0.000 -4.376 12.351) 13.103 0.747 ( 0.000 -7.065 20.360) 21.551 1.152 ( -0.000 11.065 3.698) 11.667 1.209 ( 0.000 -10.118 2.643) 10.458 1.352 ( 0.000 -8.220 -2.061) 8.474 1.513 ( -0.000 3.262 -2.624) 4.187 1.736 ( -0.000 3.768 6.611) 7.609 1.750 ( -0.000 14.918 -1.767) 15.023 1.921 ( 0.000 -3.399 -1.483) 3.708 2.205 ( 0.000 -1.359 11.700) 11.779 2.285 ( -0.000 0.503 -4.564) 4.591 2.328 ( 0.000 -10.843 -1.353) 10.927 2.429 ( 0.000 -1.953 3.265) 3.805 2.500 ( 0.000 -2.111 -1.915) 2.850 2.541 ( -0.000 -0.122 -8.255) 8.256 2.655 ( 0.000 -4.575 2.461) 5.195 3.023 ( -0.000 5.390 -3.915) 6.662 3.033 ( 0.000 -1.357 -6.175) 6.323 3.224 ( -0.000 0.784 -3.164) 3.260 3.625 ( -0.000 4.507 7.099) 8.409 3.722 ( -0.000 3.347 6.161) 7.011 4.463 ( -0.000 1.285 -16.701) 16.750 5.158 ( 0.000 2.179 11.603) 11.805 5.859 ( 0.000 -1.395 -2.879) 3.199 8.507 ( 0.000 -0.040 5.974) 5.974 9.379 ( 0.000 0.027 2.726) 2.726 10.745 ( 0.000 -3.151 13.035) 13.410 11.313 ( 0.000 -6.427 -5.218) 8.278 11.809 ( -0.000 11.091 -0.334) 11.096 13.565 ( 0.000 -4.057 -5.820) 7.095======================= Grid point 101 (70/92) =======================q-point: (-0.21 0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.697 ( 11.997 -0.000 0.000) 11.997 0.972 ( -10.354 0.000 -0.000) 10.354 1.049 ( 15.155 -0.000 0.000) 15.155 1.123 ( 3.159 -0.000 0.000) 3.159 1.427 ( -3.284 0.000 -0.000) 3.284 1.449 ( -10.055 0.000 -0.000) 10.055 1.486 ( -1.538 0.000 -0.000) 1.538 1.604 ( -3.205 0.000 -0.000) 3.205 1.766 ( -0.023 0.000 -0.000) 0.023 2.108 ( 3.176 -0.000 0.000) 3.176 2.315 ( 1.429 -0.000 0.000) 1.429 2.445 ( 1.485 -0.000 0.000) 1.485 2.510 ( 4.606 -0.000 0.000) 4.606 2.595 ( 0.195 -0.000 0.000) 0.195 2.774 ( -5.884 0.000 -0.000) 5.884 2.982 ( 1.590 -0.000 0.000) 1.590 3.100 ( 0.182 -0.000 0.000) 0.182 3.122 ( -1.326 0.000 -0.000) 1.326 3.148 ( -1.947 0.000 -0.000) 1.947 3.234 ( 0.405 -0.000 0.000) 0.405 3.535 ( -1.348 0.000 -0.000) 1.348 4.999 ( -0.543 0.000 -0.000) 0.543 5.062 ( 2.957 -0.000 0.000) 2.957 6.005 ( 1.830 -0.000 0.000) 1.830 8.428 ( 0.039 -0.000 0.000) 0.039 9.363 ( -0.022 0.000 -0.000) 0.022 10.436 ( 5.607 -0.000 0.000) 5.607 10.538 ( 0.079 -0.000 0.000) 0.079 12.483 ( -10.929 0.000 -0.000) 10.929 13.500 ( 0.998 -0.000 0.000) 0.998======================= Grid point 103 (71/92) =======================q-point: (-0.21 -0.29 0.71)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 120Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.067 ( -0.289 0.738 -6.090) 6.141 1.067 ( -0.289 -0.738 6.090) 6.141 1.255 ( 0.700 0.092 -6.461) 6.499 1.255 ( 0.700 -0.092 6.461) 6.499 1.470 ( -1.114 1.011 -10.842) 10.946 1.470 ( -1.114 -1.011 10.842) 10.946 1.728 ( -1.659 -3.232 -3.214) 4.851 1.728 ( -1.659 3.232 3.214) 4.851 2.043 ( 2.430 -0.086 -7.143) 7.545 2.043 ( 2.430 0.086 7.143) 7.545 2.293 ( -0.530 -1.383 -3.552) 3.849 2.293 ( -0.530 1.383 3.552) 3.849 2.373 ( -1.618 -1.018 -2.406) 3.073 2.373 ( -1.618 1.018 2.406) 3.073 2.892 ( 1.400 -2.457 -1.229) 3.084 2.892 ( 1.400 2.457 1.229) 3.084 2.931 ( -0.371 -4.442 -0.502) 4.485 2.931 ( -0.371 4.442 0.502) 4.485 3.266 ( -0.039 -0.465 -24.198) 24.202 3.266 ( -0.039 0.465 24.198) 24.202 4.159 ( 1.141 1.307 -3.514) 3.919 4.159 ( 1.141 -1.307 3.514) 3.919 5.836 ( 2.104 -0.331 -1.818) 2.800 5.836 ( 2.104 0.331 1.818) 2.800 9.081 ( -0.612 -0.855 -11.072) 11.121 9.081 ( -0.612 0.855 11.072) 11.121 10.787 ( 0.702 -0.538 -16.153) 16.177 10.787 ( 0.702 0.538 16.153) 16.177 12.550 ( -3.168 -2.236 -24.575) 24.879 12.550 ( -3.168 2.236 24.575) 24.879======================= Grid point 107 (72/92) =======================q-point: (-0.22 0.35 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -1.426 -0.000 4.878) 5.082 0.993 ( -10.235 0.000 -1.790) 10.390 1.022 ( 7.909 -0.000 6.091) 9.982 1.205 ( 2.954 0.000 -9.813) 10.248 1.321 ( -3.205 0.000 -2.941) 4.350 1.414 ( -6.614 0.000 15.517) 16.868 1.538 ( 3.758 -0.000 6.402) 7.424 1.624 ( -1.118 -0.000 5.429) 5.543 1.934 ( 6.403 -0.000 7.643) 9.971 2.168 ( 4.453 -0.000 -1.774) 4.793 2.297 ( 1.181 -0.000 -3.364) 3.565 2.453 ( 2.089 -0.000 -2.907) 3.579 2.543 ( 0.220 0.000 -3.272) 3.280 2.614 ( 2.744 -0.000 1.572) 3.162 2.638 ( -3.980 0.000 -2.967) 4.964 2.794 ( -2.581 0.000 -13.261) 13.510 2.959 ( -0.976 0.000 -7.339) 7.403 3.018 ( -3.405 0.000 -1.201) 3.611 3.163 ( -1.332 0.000 0.027) 1.333 3.483 ( 1.433 -0.000 15.416) 15.483 3.665 ( -2.093 -0.000 12.754) 12.925 4.584 ( -1.199 0.000 -22.579) 22.611 5.386 ( -3.937 -0.000 16.426) 16.891 5.991 ( -0.687 0.000 -2.349) 2.448 8.485 ( 0.276 -0.000 5.368) 5.375 9.375 ( 0.526 -0.000 1.194) 1.305 10.647 ( 16.733 -0.000 -3.659) 17.129 10.771 ( -0.309 -0.000 22.480) 22.482 12.071 ( -12.157 0.000 -16.626) 20.596 13.480 ( 3.440 -0.000 -6.226) 7.113======================= Grid point 111 (73/92) =======================q-point: (-0.23 0.23 -0.52)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.710 ( -4.761 -6.499 -0.000) 8.056 0.886 ( -5.203 8.081 -0.000) 9.611 0.895 ( -12.356 -3.582 -0.000) 12.865 1.146 ( 11.024 -0.502 0.000) 11.035 1.320 ( -2.582 3.253 -0.000) 4.153 1.523 ( -0.466 6.195 0.000) 6.213 1.563 ( -1.296 6.538 0.000) 6.665 1.671 ( 12.270 -0.198 0.000) 12.272 1.859 ( -3.231 -3.999 -0.000) 5.141 2.120 ( 3.834 -11.649 0.000) 12.264 2.390 ( 3.220 -2.275 0.000) 3.942 2.476 ( -1.680 -1.543 -0.000) 2.280 2.533 ( -1.484 1.222 -0.000) 1.922 2.577 ( -2.098 -2.748 -0.000) 3.457 2.755 ( 1.043 3.713 0.000) 3.856 2.815 ( -6.559 -1.239 -0.000) 6.675 3.040 ( -1.144 0.241 -0.000) 1.169 3.109 ( 0.240 -0.203 0.000) 0.314 3.141 ( 3.917 3.612 0.000) 5.328 3.243 ( 0.045 -0.235 -0.000) 0.240 3.534 ( -0.298 2.741 0.000) 2.757 4.914 ( -9.880 2.339 -0.000) 10.153 4.980 ( -0.408 0.452 -0.000) 0.609 5.981 ( -2.430 -0.459 -0.000) 2.473 8.440 ( 0.527 -0.177 0.000) 0.556 9.354 ( -0.409 0.134 -0.000) 0.431 10.536 ( -0.120 -0.016 -0.000) 0.121 11.012 ( 23.587 -12.799 0.000) 26.836 12.066 ( -13.161 10.743 -0.000) 16.989 13.598 ( 3.609 -1.637 0.000) 3.963======================= Grid point 112 (74/92) =======================q-point: (-0.23 0.48 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.845 ( -5.695 0.000 6.435) 8.593 1.002 ( 1.295 -0.000 8.708) 8.804 1.139 ( 3.393 -0.000 -4.614) 5.727 1.147 ( -2.572 0.000 2.424) 3.535 1.318 ( 4.197 -0.000 1.821) 4.575 1.349 ( -4.030 0.000 -1.668) 4.362 1.742 ( 0.483 -0.000 6.077) 6.096 1.949 ( 4.741 -0.000 12.588) 13.451 2.058 ( -3.886 0.000 2.936) 4.870 2.266 ( 1.602 -0.000 -3.891) 4.208 2.290 ( 3.404 -0.000 6.991) 7.776 2.344 ( 2.038 0.000 -11.583) 11.761 2.521 ( 1.741 -0.000 -1.330) 2.191 2.546 ( 0.287 -0.000 -0.455) 0.538 2.563 ( -1.568 0.000 -3.031) 3.412 2.652 ( -0.538 0.000 -0.619) 0.820 2.835 ( 1.715 0.000 -5.508) 5.769 2.926 ( -4.538 0.000 0.032) 4.538 3.114 ( -1.567 0.000 -1.743) 2.344 3.815 ( -6.218 0.000 9.462) 11.322 3.819 ( 3.159 -0.000 12.900) 13.281 4.159 ( -0.422 0.000 -18.059) 18.064 5.519 ( -8.018 0.000 9.975) 12.798 5.901 ( -2.582 0.000 -3.197) 4.109 8.635 ( 0.311 -0.000 9.087) 9.093 9.425 ( 1.748 -0.000 0.871) 1.953 10.799 ( 13.259 -0.000 -12.689) 18.352 11.323 ( -0.670 -0.000 29.240) 29.247 11.518 ( -5.125 0.000 -15.733) 16.547 13.399 ( 5.400 -0.000 -10.810) 12.084======================= Grid point 117 (75/92) =======================q-point: (-0.24 0.37 -0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 224Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( -3.627 -2.375 6.748) 8.021 0.923 ( -0.438 -0.574 9.715) 9.742 0.975 ( -3.778 1.537 12.716) 13.354 1.175 ( -0.042 3.426 -4.094) 5.338 1.380 ( 4.136 3.907 -0.578) 5.719 1.489 ( 0.657 10.481 -1.272) 10.578 1.618 ( -0.808 -1.721 6.797) 7.058 1.739 ( -1.784 -2.711 0.998) 3.395 1.970 ( 5.543 -7.363 4.201) 10.129 2.215 ( 3.773 -6.939 4.351) 9.018 2.310 ( -2.798 -0.130 -5.862) 6.497 2.476 ( 0.315 -2.434 0.488) 2.502 2.518 ( -0.097 -2.028 -1.896) 2.777 2.533 ( -1.641 -3.717 -0.668) 4.117 2.597 ( -4.976 0.487 -8.247) 9.644 2.756 ( -1.118 -1.848 1.196) 2.469 2.908 ( -0.699 5.561 -6.754) 8.777 3.049 ( 1.408 0.817 -5.822) 6.045 3.137 ( 3.273 1.607 -3.397) 4.983 3.538 ( 1.106 0.846 12.920) 12.995 3.626 ( -0.662 4.895 11.526) 12.540 4.483 ( -3.556 0.919 -17.359) 17.744 5.169 ( -4.812 1.557 12.522) 13.505 5.905 ( -2.115 -0.841 -2.716) 3.544 8.504 ( 0.409 -0.024 5.386) 5.402 9.379 ( -0.135 0.055 3.059) 3.063 10.775 ( 1.161 -1.545 21.026) 21.114 11.302 ( 13.750 -9.960 -8.901) 19.170 11.727 ( -7.900 10.505 -10.984) 17.129 13.608 ( 2.731 -2.580 -5.347) 6.535======================= Grid point 118 (76/92) =======================q-point: ( 0.76 -0.38 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.882 ( -3.839 0.000 1.197) 4.021 1.060 ( -2.707 0.000 4.090) 4.905 1.183 ( 4.900 -0.000 1.065) 5.015 1.304 ( -0.620 -0.000 2.163) 2.250 1.322 ( 2.279 -0.000 10.995) 11.229 1.404 ( 1.981 -0.000 0.788) 2.132 1.806 ( -0.400 0.000 -1.142) 1.210 1.872 ( 0.735 0.000 -9.537) 9.565 2.078 ( -0.605 0.000 -8.353) 8.375 2.206 ( -4.296 0.000 9.102) 10.065 2.329 ( 4.783 -0.000 -4.092) 6.295 2.401 ( 2.215 -0.000 -0.444) 2.259 2.521 ( 1.896 -0.000 -2.369) 3.034 2.532 ( -0.533 0.000 -1.897) 1.971 2.579 ( -4.320 0.000 1.901) 4.720 2.746 ( 0.782 -0.000 8.752) 8.787 2.842 ( 4.264 -0.000 6.280) 7.591 2.892 ( -1.416 0.000 2.829) 3.163 3.038 ( -2.883 0.000 -1.370) 3.192 3.756 ( 1.268 0.000 -18.183) 18.227 3.807 ( -6.417 0.000 4.068) 7.598 4.153 ( 2.249 -0.000 7.578) 7.904 5.518 ( -6.552 0.000 6.285) 9.079 5.786 ( -2.499 0.000 -3.233) 4.086 8.832 ( 0.013 -0.000 10.610) 10.610 9.424 ( 1.879 0.000 -6.363) 6.635 10.705 ( 3.050 0.000 -9.422) 9.903 11.079 ( -1.688 0.000 -15.024) 15.118 12.024 ( 2.745 -0.000 30.330) 30.454 13.276 ( 5.296 -0.000 -12.517) 13.591======================= Grid point 121 (77/92) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( -0.000 0.000 -3.921) 3.921 1.113 ( 0.000 -0.000 1.536) 1.536 1.268 ( 0.000 -0.000 2.691) 2.691 1.276 ( -0.000 0.000 -6.380) 6.380 1.440 ( 0.000 -0.000 1.046) 1.046 1.556 ( 0.000 -0.000 10.007) 10.007 1.672 ( -0.000 0.000 -9.236) 9.236 1.846 ( 0.000 -0.000 6.457) 6.457 2.018 ( 0.000 -0.000 1.410) 1.410 2.248 ( -0.000 0.000 -9.412) 9.412 2.263 ( 0.000 -0.000 2.888) 2.888 2.426 ( -0.000 0.000 -0.313) 0.313 2.452 ( -0.000 0.000 -0.820) 0.820 2.473 ( -0.000 0.000 -4.215) 4.215 2.644 ( 0.000 -0.000 5.461) 5.461 2.686 ( -0.000 0.000 -9.390) 9.390 2.954 ( 0.000 -0.000 3.981) 3.981 3.002 ( 0.000 -0.000 1.363) 1.363 3.237 ( 0.000 -0.000 22.754) 22.754 3.418 ( -0.000 0.000 -17.893) 17.893 3.784 ( 0.000 -0.000 0.004) 0.004 4.229 ( -0.000 0.000 -1.995) 1.995 5.564 ( 0.000 -0.000 5.427) 5.427 5.689 ( -0.000 0.000 -4.082) 4.082 9.045 ( 0.000 -0.000 11.116) 11.116 9.222 ( -0.000 0.000 -14.887) 14.887 10.683 ( 0.000 -0.000 4.958) 4.958 10.796 ( -0.000 0.000 -13.105) 13.105 12.578 ( 0.000 -0.000 23.733) 23.733 13.100 ( -0.000 0.000 -11.996) 11.996======================= Grid point 123 (78/92) =======================q-point: (-0.25 0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.387 ( 0.000 -6.795 0.000) 6.795 0.424 ( 0.000 -9.955 0.000) 9.955 1.112 ( -0.000 12.176 -0.000) 12.176 1.198 ( 0.000 -24.911 0.000) 24.911 1.374 ( -0.000 5.978 -0.000) 5.978 1.540 ( -0.000 3.560 -0.000) 3.560 1.689 ( -0.000 2.678 -0.000) 2.678 1.771 ( -0.000 14.919 -0.000) 14.919 1.940 ( 0.000 -2.531 0.000) 2.531 2.064 ( 0.000 -5.421 0.000) 5.421 2.347 ( 0.000 -11.956 0.000) 11.956 2.361 ( 0.000 -3.772 0.000) 3.772 2.361 ( -0.000 1.269 -0.000) 1.269 2.524 ( 0.000 -0.929 0.000) 0.929 2.625 ( 0.000 -6.057 0.000) 6.057 2.630 ( 0.000 -0.214 0.000) 0.214 3.077 ( -0.000 3.547 -0.000) 3.547 3.108 ( 0.000 -0.320 0.000) 0.320 3.233 ( 0.000 -0.545 0.000) 0.545 3.544 ( -0.000 3.865 -0.000) 3.865 3.679 ( -0.000 12.552 -0.000) 12.552 4.682 ( -0.000 2.749 -0.000) 2.749 4.989 ( -0.000 1.011 -0.000) 1.011 5.890 ( 0.000 -1.353 0.000) 1.353 8.447 ( 0.000 -0.390 0.000) 0.390 9.348 ( -0.000 0.298 -0.000) 0.298 10.532 ( 0.000 -0.037 0.000) 0.037 11.364 ( 0.000 -6.692 0.000) 6.692 11.860 ( -0.000 1.535 -0.000) 1.535 13.623 ( 0.000 -3.674 0.000) 3.674======================= Grid point 124 (79/92) =======================q-point: (-0.25 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.787 ( -0.000 3.236 11.759) 12.196 1.007 ( 0.000 0.870 -0.338) 0.933 1.115 ( -0.000 1.480 6.070) 6.248 1.209 ( 0.000 -2.333 2.975) 3.781 1.378 ( -0.000 7.603 -0.162) 7.604 1.488 ( -0.000 6.998 -0.712) 7.034 1.749 ( 0.000 -3.064 7.864) 8.440 1.851 ( 0.000 -3.497 10.851) 11.401 2.077 ( 0.000 -11.755 0.930) 11.792 2.116 ( -0.000 1.893 -9.931) 10.110 2.348 ( -0.000 0.418 -7.030) 7.043 2.454 ( 0.000 0.786 12.075) 12.101 2.465 ( 0.000 -1.035 -3.009) 3.182 2.476 ( 0.000 -8.134 -2.443) 8.492 2.523 ( -0.000 -0.528 1.332) 1.433 2.784 ( 0.000 -3.372 2.789) 4.376 2.786 ( -0.000 9.544 -4.705) 10.641 2.979 ( 0.000 -2.051 -2.656) 3.355 3.074 ( 0.000 2.967 -6.462) 7.110 3.673 ( 0.000 4.261 6.587) 7.845 3.940 ( 0.000 -0.888 14.138) 14.166 4.117 ( 0.000 0.094 -17.435) 17.436 5.316 ( 0.000 1.951 9.053) 9.261 5.817 ( 0.000 -1.113 -3.704) 3.868 8.651 ( 0.000 0.582 9.007) 9.026 9.445 ( -0.000 -0.612 2.671) 2.740 10.979 ( 0.000 -11.314 -12.358) 16.755 11.265 ( -0.000 -3.960 -10.455) 11.180 11.635 ( 0.000 17.417 21.828) 27.925 13.492 ( 0.000 -3.650 -9.452) 10.132======================= Grid point 137 (80/92) =======================q-point: (-0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( -3.483 0.000 -0.000) 3.483 0.960 ( 10.550 -0.000 0.000) 10.550 1.042 ( -9.241 0.000 -0.000) 9.241 1.146 ( -8.689 0.000 -0.000) 8.689 1.357 ( -3.842 0.000 -0.000) 3.842 1.422 ( -4.259 0.000 -0.000) 4.259 1.425 ( 11.318 -0.000 0.000) 11.318 1.563 ( -1.126 0.000 -0.000) 1.126 1.852 ( 5.464 -0.000 0.000) 5.464 2.192 ( 6.235 -0.000 0.000) 6.235 2.336 ( 0.771 -0.000 0.000) 0.771 2.476 ( 1.716 -0.000 0.000) 1.716 2.573 ( -2.438 0.000 -0.000) 2.438 2.594 ( 4.084 -0.000 0.000) 4.084 2.675 ( -4.241 0.000 -0.000) 4.241 2.949 ( -4.330 0.000 -0.000) 4.330 3.102 ( -1.200 0.000 -0.000) 1.200 3.104 ( -2.221 0.000 -0.000) 2.221 3.106 ( 0.317 -0.000 0.000) 0.317 3.241 ( 0.319 -0.000 0.000) 0.319 3.516 ( -0.687 0.000 -0.000) 0.687 4.987 ( -0.629 0.000 -0.000) 0.629 5.043 ( -5.024 0.000 -0.000) 5.024 6.016 ( -0.669 0.000 -0.000) 0.669 8.432 ( 0.396 -0.000 0.000) 0.396 9.360 ( -0.299 0.000 -0.000) 0.299 10.538 ( -0.039 0.000 -0.000) 0.039 10.686 ( 19.983 -0.000 0.000) 19.983 12.241 ( -14.153 0.000 -0.000) 14.153 13.541 ( 3.189 -0.000 0.000) 3.189======================= Grid point 143 (81/92) =======================q-point: (-0.29 0.42 -0.71)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( -10.486 0.000 0.199) 10.488 0.839 ( 1.515 -0.000 6.956) 7.119 1.142 ( 2.300 -0.000 -1.474) 2.732 1.166 ( -6.566 0.000 10.680) 12.536 1.296 ( 2.177 -0.000 0.815) 2.325 1.314 ( -1.887 0.000 -0.967) 2.120 1.618 ( 0.254 -0.000 5.876) 5.881 1.685 ( 8.236 -0.000 4.800) 9.532 1.988 ( 0.884 -0.000 6.930) 6.987 2.282 ( 4.974 -0.000 -4.126) 6.462 2.323 ( 1.420 -0.000 -2.273) 2.680 2.489 ( 1.640 -0.000 -2.671) 3.135 2.525 ( -1.574 0.000 1.112) 1.927 2.588 ( -1.220 0.000 -2.385) 2.679 2.662 ( 1.538 -0.000 -0.571) 1.640 2.717 ( -4.445 0.000 -11.254) 12.100 2.948 ( -3.734 0.000 -3.190) 4.911 2.965 ( 1.837 0.000 -7.420) 7.644 3.137 ( -1.182 0.000 -0.279) 1.214 3.512 ( 1.793 -0.000 17.165) 17.259 3.616 ( -3.074 -0.000 9.890) 10.357 4.542 ( -3.059 0.000 -20.278) 20.507 5.273 ( -6.895 0.000 15.226) 16.715 5.959 ( -2.349 0.000 -2.475) 3.412 8.494 ( 0.563 -0.000 5.219) 5.250 9.381 ( 0.030 -0.000 2.579) 2.579 10.773 ( 0.474 -0.000 22.821) 22.826 11.046 ( 22.856 -0.000 -10.741) 25.254 11.821 ( -13.399 0.000 -12.088) 18.045 13.559 ( 4.374 -0.000 -5.646) 7.142======================= Grid point 148 (82/92) =======================q-point: (-0.30 0.30 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.561 ( -8.414 -3.579 -0.000) 9.144 0.683 ( -8.750 -5.690 -0.000) 10.437 0.882 ( 2.530 7.696 0.000) 8.101 1.279 ( -1.600 4.565 -0.000) 4.837 1.346 ( 8.923 1.236 0.000) 9.008 1.502 ( -0.947 8.226 0.000) 8.281 1.545 ( -1.268 1.875 -0.000) 2.264 1.783 ( -3.871 -6.629 -0.000) 7.677 1.880 ( 8.932 -0.875 0.000) 8.975 2.182 ( 2.460 -10.796 -0.000) 11.073 2.401 ( -4.751 -0.021 -0.000) 4.751 2.424 ( -0.021 -1.263 -0.000) 1.264 2.532 ( 0.505 -0.138 0.000) 0.523 2.551 ( -0.225 -6.540 -0.000) 6.544 2.690 ( -5.488 -0.044 -0.000) 5.488 2.744 ( -1.498 -2.060 -0.000) 2.547 3.023 ( -0.562 1.108 -0.000) 1.242 3.113 ( 0.118 -0.222 0.000) 0.251 3.243 ( -0.031 -0.351 -0.000) 0.353 3.277 ( 8.853 9.661 0.000) 13.104 3.517 ( -1.727 4.568 -0.000) 4.884 4.726 ( -8.377 2.237 -0.000) 8.670 4.974 ( -0.237 0.647 -0.000) 0.689 5.934 ( -2.018 -0.775 -0.000) 2.161 8.450 ( 0.391 -0.249 0.000) 0.464 9.346 ( -0.308 0.191 -0.000) 0.362 10.534 ( -0.099 -0.023 -0.000) 0.102 11.400 ( 12.763 -13.362 0.000) 18.478 11.851 ( -6.334 10.554 -0.000) 12.309 13.661 ( 2.547 -2.339 0.000) 3.458======================= Grid point 149 (83/92) =======================q-point: ( 0.70 -0.45 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 143Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.767 ( -2.472 -0.000 8.875) 9.213 1.007 ( -0.739 0.000 1.911) 2.049 1.115 ( -0.527 -0.000 8.413) 8.429 1.204 ( 3.112 -0.000 -2.078) 3.743 1.287 ( -2.199 0.000 1.376) 2.595 1.397 ( 3.527 -0.000 0.135) 3.530 1.753 ( 0.443 -0.000 5.556) 5.573 1.937 ( -4.241 -0.000 15.510) 16.079 2.068 ( 3.091 -0.000 -7.272) 7.902 2.279 ( -0.127 0.000 -9.513) 9.514 2.319 ( 0.846 -0.000 7.781) 7.827 2.394 ( 2.782 -0.000 -3.948) 4.830 2.518 ( -2.858 0.000 -0.193) 2.864 2.540 ( -0.380 0.000 0.854) 0.935 2.564 ( 1.158 -0.000 1.120) 1.611 2.645 ( -0.160 0.000 -5.060) 5.062 2.849 ( -3.012 0.000 1.233) 3.254 2.910 ( 5.618 -0.000 -5.488) 7.853 3.080 ( -2.018 0.000 -2.634) 3.318 3.693 ( -5.761 0.000 7.200) 9.221 3.894 ( 4.189 -0.000 13.724) 14.349 4.139 ( -1.579 0.000 -16.323) 16.399 5.367 ( -6.669 0.000 9.438) 11.556 5.851 ( -2.168 0.000 -3.475) 4.096 8.642 ( 0.273 -0.000 8.741) 8.745 9.446 ( 0.564 -0.000 2.685) 2.744 11.038 ( 10.057 -0.000 -22.244) 24.412 11.306 ( -0.496 -0.000 6.937) 6.955 11.445 ( -2.871 -0.000 13.440) 13.743 13.491 ( 3.747 -0.000 -9.457) 10.173======================= Grid point 154 (84/92) =======================q-point: (-0.31 0.44 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.568 ( 0.000 -0.142 9.535) 9.536 0.876 ( 0.000 -6.152 19.231) 20.191 0.980 ( -0.000 6.183 6.212) 8.765 1.168 ( -0.000 5.072 -4.799) 6.983 1.426 ( -0.000 6.434 -2.957) 7.081 1.508 ( -0.000 7.530 -1.103) 7.610 1.600 ( 0.000 -5.063 7.130) 8.745 1.711 ( 0.000 -2.887 1.448) 3.230 2.041 ( 0.000 -8.126 3.392) 8.806 2.260 ( 0.000 -4.737 6.088) 7.714 2.271 ( -0.000 0.698 -6.001) 6.042 2.463 ( 0.000 -1.328 3.025) 3.303 2.512 ( 0.000 -5.528 -5.370) 7.707 2.522 ( 0.000 -0.478 -1.445) 1.522 2.552 ( 0.000 -2.509 -5.963) 6.469 2.741 ( 0.000 -3.701 1.598) 4.031 2.902 ( -0.000 6.745 -7.234) 9.890 3.055 ( -0.000 -0.833 -4.639) 4.713 3.186 ( -0.000 3.030 -4.824) 5.697 3.542 ( -0.000 3.526 6.130) 7.072 3.629 ( -0.000 4.684 16.730) 17.374 4.441 ( -0.000 0.847 -15.347) 15.370 5.121 ( 0.000 1.472 10.708) 10.809 5.883 ( 0.000 -0.985 -2.805) 2.973 8.508 ( 0.000 -0.027 5.385) 5.385 9.377 ( 0.000 0.120 3.248) 3.250 10.788 ( 0.000 -1.465 22.239) 22.288 11.424 ( 0.000 -4.481 -5.681) 7.236 11.662 ( -0.000 4.697 -14.803) 15.530 13.636 ( 0.000 -2.858 -5.142) 5.883======================= Grid point 155 (85/92) =======================q-point: ( 0.69 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.843 ( 0.000 -0.000 0.226) 0.226 1.030 ( 0.000 -0.000 4.729) 4.729 1.248 ( -0.000 0.000 -0.329) 0.329 1.284 ( 0.000 -0.000 3.443) 3.443 1.343 ( 0.000 -0.000 11.702) 11.702 1.428 ( 0.000 -0.000 0.068) 0.068 1.803 ( -0.000 0.000 -1.837) 1.837 1.887 ( -0.000 0.000 -9.326) 9.326 2.070 ( -0.000 0.000 -7.815) 7.815 2.149 ( 0.000 -0.000 9.747) 9.747 2.391 ( -0.000 0.000 -5.623) 5.623 2.432 ( 0.000 -0.000 0.321) 0.321 2.512 ( -0.000 0.000 -3.512) 3.512 2.528 ( -0.000 0.000 -1.385) 1.385 2.532 ( 0.000 -0.000 4.160) 4.160 2.756 ( 0.000 -0.000 12.654) 12.654 2.880 ( 0.000 -0.000 3.567) 3.567 2.918 ( -0.000 0.000 -1.743) 1.743 2.984 ( 0.000 -0.000 0.286) 0.286 3.738 ( 0.000 -0.000 4.408) 4.408 3.769 ( -0.000 0.000 -18.156) 18.156 4.178 ( 0.000 -0.000 7.403) 7.403 5.448 ( 0.000 -0.000 6.761) 6.761 5.760 ( -0.000 0.000 -3.486) 3.486 8.832 ( 0.000 -0.000 10.518) 10.518 9.442 ( -0.000 0.000 -5.899) 5.899 10.738 ( -0.000 0.000 -12.521) 12.521 11.063 ( -0.000 0.000 -13.704) 13.704 12.052 ( 0.000 -0.000 30.515) 30.515 13.330 ( -0.000 0.000 -11.402) 11.402======================= Grid point 174 (86/92) =======================q-point: (-0.36 0.36 -0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.766 ( 1.044 -0.000 0.000) 1.044 0.823 ( -12.444 0.000 -0.000) 12.444 0.934 ( -11.248 0.000 -0.000) 11.248 1.168 ( 10.232 -0.000 0.000) 10.232 1.285 ( -3.511 0.000 -0.000) 3.511 1.363 ( -1.445 0.000 -0.000) 1.445 1.553 ( -0.169 0.000 -0.000) 0.169 1.672 ( 12.571 -0.000 0.000) 12.571 1.896 ( -0.691 0.000 -0.000) 0.691 2.339 ( 7.361 -0.000 0.000) 7.361 2.347 ( 0.375 -0.000 0.000) 0.375 2.503 ( -4.690 0.000 -0.000) 4.690 2.509 ( 1.551 -0.000 0.000) 1.551 2.614 ( -1.897 0.000 -0.000) 1.897 2.666 ( 3.201 -0.000 0.000) 3.201 2.837 ( -6.546 0.000 -0.000) 6.546 3.074 ( -1.353 0.000 -0.000) 1.353 3.082 ( 0.444 -0.000 0.000) 0.444 3.111 ( 0.259 -0.000 0.000) 0.259 3.246 ( 0.135 -0.000 0.000) 0.135 3.501 ( -1.111 0.000 -0.000) 1.111 4.889 ( -9.924 0.000 -0.000) 9.924 4.976 ( -0.542 0.000 -0.000) 0.542 5.985 ( -2.248 0.000 -0.000) 2.248 8.442 ( 0.575 -0.000 0.000) 0.575 9.352 ( -0.446 0.000 -0.000) 0.446 10.536 ( -0.116 0.000 -0.000) 0.116 11.158 ( 26.740 -0.000 0.000) 26.740 11.943 ( -16.149 0.000 -0.000) 16.149 13.614 ( 4.080 -0.000 0.000) 4.080======================= Grid point 181 (87/92) =======================q-point: (-0.37 0.49 -0.63)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.618 ( -5.549 0.000 5.083) 7.525 0.884 ( 2.599 -0.000 7.363) 7.809 1.025 ( -6.541 0.000 19.406) 20.479 1.125 ( -2.161 0.000 -6.147) 6.516 1.320 ( 1.592 -0.000 -3.867) 4.182 1.388 ( 5.302 -0.000 1.260) 5.449 1.621 ( -0.162 -0.000 6.990) 6.992 1.770 ( 0.291 -0.000 -0.409) 0.502 2.045 ( 5.506 -0.000 8.378) 10.026 2.306 ( -1.940 0.000 -5.410) 5.748 2.346 ( 0.775 -0.000 -0.291) 0.828 2.496 ( -1.587 0.000 3.390) 3.743 2.514 ( 0.943 -0.000 -2.592) 2.759 2.587 ( 0.898 -0.000 -1.752) 1.968 2.591 ( -4.975 0.000 -8.497) 9.846 2.731 ( 2.973 -0.000 -3.043) 4.255 2.876 ( -3.704 0.000 -5.938) 6.998 3.028 ( 3.740 -0.000 -6.227) 7.264 3.126 ( 0.313 0.000 -1.672) 1.701 3.549 ( -3.558 0.000 6.913) 7.775 3.554 ( 2.245 -0.000 19.440) 19.569 4.473 ( -3.548 0.000 -16.704) 17.076 5.153 ( -4.745 0.000 12.246) 13.133 5.914 ( -1.975 0.000 -2.659) 3.313 8.504 ( 0.408 -0.000 5.167) 5.183 9.378 ( -0.197 -0.000 3.233) 3.239 10.789 ( 1.066 -0.000 24.332) 24.355 11.448 ( 16.529 -0.000 -17.200) 23.855 11.580 ( -10.413 0.000 -7.476) 12.819 13.634 ( 3.018 -0.000 -5.096) 5.922======================= Grid point 186 (88/92) =======================q-point: (-0.38 0.38 -0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.465 ( 0.000 -1.705 0.000) 1.705 0.592 ( 0.000 -6.956 0.000) 6.956 0.915 ( -0.000 7.625 -0.000) 7.625 1.263 ( -0.000 5.041 -0.000) 5.041 1.457 ( -0.000 5.555 -0.000) 5.555 1.487 ( 0.000 -3.875 0.000) 3.875 1.521 ( -0.000 8.540 -0.000) 8.540 1.739 ( 0.000 -7.559 0.000) 7.559 1.979 ( 0.000 -1.463 0.000) 1.463 2.208 ( 0.000 -9.472 0.000) 9.472 2.341 ( -0.000 0.746 -0.000) 0.746 2.415 ( 0.000 -1.840 0.000) 1.840 2.538 ( 0.000 -0.504 0.000) 0.504 2.553 ( 0.000 -8.044 0.000) 8.044 2.634 ( 0.000 -0.209 0.000) 0.209 2.725 ( 0.000 -3.981 0.000) 3.981 3.018 ( -0.000 1.294 -0.000) 1.294 3.114 ( 0.000 -0.221 0.000) 0.221 3.243 ( 0.000 -0.385 0.000) 0.385 3.405 ( -0.000 14.973 -0.000) 14.973 3.472 ( -0.000 3.145 -0.000) 3.145 4.636 ( -0.000 1.770 -0.000) 1.770 4.971 ( -0.000 0.713 -0.000) 0.713 5.913 ( 0.000 -0.914 0.000) 0.914 8.454 ( 0.000 -0.274 0.000) 0.274 9.343 ( -0.000 0.211 -0.000) 0.211 10.533 ( 0.000 -0.026 0.000) 0.026 11.479 ( 0.000 -4.666 0.000) 4.666 11.833 ( -0.000 1.105 -0.000) 1.105 13.686 ( 0.000 -2.587 0.000) 2.587======================= Grid point 187 (89/92) =======================q-point: ( 0.62 -0.38 0.37)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.744 ( 0.000 -0.000 9.028) 9.028 0.995 ( -0.000 0.000 -1.957) 1.957 1.113 ( 0.000 -0.000 11.639) 11.639 1.233 ( 0.000 -0.000 4.760) 4.760 1.273 ( -0.000 0.000 -2.657) 2.657 1.435 ( -0.000 0.000 -0.669) 0.669 1.757 ( 0.000 -0.000 5.475) 5.475 1.887 ( 0.000 -0.000 14.528) 14.528 2.097 ( -0.000 0.000 -10.563) 10.563 2.274 ( -0.000 0.000 -11.337) 11.337 2.334 ( 0.000 -0.000 10.256) 10.256 2.433 ( 0.000 -0.000 3.004) 3.004 2.476 ( -0.000 0.000 -3.382) 3.382 2.526 ( 0.000 -0.000 1.561) 1.561 2.578 ( 0.000 -0.000 1.179) 1.179 2.644 ( -0.000 0.000 -7.663) 7.663 2.819 ( 0.000 -0.000 2.623) 2.623 2.999 ( -0.000 0.000 -2.069) 2.069 3.038 ( -0.000 0.000 -6.474) 6.474 3.629 ( 0.000 -0.000 6.420) 6.420 3.946 ( 0.000 -0.000 16.084) 16.084 4.116 ( -0.000 0.000 -17.378) 17.378 5.297 ( 0.000 -0.000 8.911) 8.911 5.829 ( -0.000 0.000 -3.599) 3.599 8.645 ( 0.000 -0.000 8.625) 8.625 9.451 ( 0.000 -0.000 3.300) 3.300 11.142 ( -0.000 0.000 -26.109) 26.109 11.305 ( -0.000 0.000 -10.807) 10.807 11.413 ( 0.000 -0.000 34.295) 34.295 13.530 ( -0.000 0.000 -8.894) 8.894======================= Grid point 213 (90/92) =======================q-point: (-0.43 0.43 -0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.595 ( -10.184 0.000 -0.000) 10.184 0.745 ( -7.664 0.000 -0.000) 7.664 0.806 ( 2.291 -0.000 0.000) 2.291 1.228 ( -2.130 0.000 -0.000) 2.130 1.347 ( 8.066 -0.000 0.000) 8.066 1.364 ( 1.056 -0.000 0.000) 1.056 1.542 ( -1.380 0.000 -0.000) 1.380 1.856 ( -2.634 0.000 -0.000) 2.634 1.889 ( 9.325 -0.000 0.000) 9.325 2.347 ( -0.388 0.000 -0.000) 0.388 2.401 ( -5.388 0.000 -0.000) 5.388 2.425 ( 1.533 -0.000 0.000) 1.533 2.533 ( 0.932 -0.000 0.000) 0.932 2.607 ( 0.803 -0.000 0.000) 0.803 2.678 ( -3.039 0.000 -0.000) 3.039 2.757 ( -0.041 0.000 -0.000) 0.041 3.059 ( -0.182 0.000 -0.000) 0.182 3.115 ( 0.118 -0.000 0.000) 0.118 3.130 ( 4.052 -0.000 0.000) 4.052 3.247 ( 0.008 -0.000 0.000) 0.008 3.469 ( -2.150 0.000 -0.000) 2.150 4.703 ( -8.063 0.000 -0.000) 8.063 4.967 ( -0.306 0.000 -0.000) 0.306 5.942 ( -1.883 0.000 -0.000) 1.883 8.452 ( 0.417 -0.000 0.000) 0.417 9.344 ( -0.328 0.000 -0.000) 0.328 10.534 ( -0.097 0.000 -0.000) 0.097 11.626 ( 19.173 -0.000 0.000) 19.173 11.655 ( -12.248 0.000 -0.000) 12.248 13.684 ( 2.804 -0.000 0.000) 2.804======================= Grid point 220 (91/92) =======================q-point: ( 0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.566 ( 0.000 -0.000 7.834) 7.834 0.915 ( 0.000 -0.000 8.041) 8.041 0.955 ( 0.000 -0.000 21.670) 21.670 1.098 ( -0.000 0.000 -7.624) 7.624 1.343 ( -0.000 0.000 -3.448) 3.448 1.449 ( -0.000 0.000 -0.594) 0.594 1.616 ( 0.000 -0.000 8.331) 8.331 1.759 ( -0.000 0.000 -1.722) 1.722 2.129 ( 0.000 -0.000 10.066) 10.066 2.264 ( -0.000 0.000 -6.367) 6.367 2.352 ( 0.000 -0.000 1.103) 1.103 2.476 ( 0.000 -0.000 3.151) 3.151 2.526 ( -0.000 0.000 -1.738) 1.738 2.538 ( -0.000 0.000 -9.838) 9.838 2.599 ( -0.000 0.000 -1.707) 1.707 2.780 ( 0.000 -0.000 1.410) 1.410 2.820 ( -0.000 0.000 -11.517) 11.517 3.064 ( -0.000 0.000 -4.080) 4.080 3.143 ( -0.000 0.000 -4.108) 4.108 3.505 ( 0.000 -0.000 5.773) 5.773 3.580 ( 0.000 -0.000 20.753) 20.753 4.433 ( -0.000 0.000 -14.817) 14.817 5.106 ( 0.000 -0.000 10.331) 10.331 5.893 ( -0.000 0.000 -2.747) 2.747 8.508 ( 0.000 -0.000 5.141) 5.141 9.376 ( 0.000 -0.000 3.382) 3.382 10.803 ( 0.000 -0.000 25.681) 25.681 11.469 ( -0.000 0.000 -5.872) 5.872 11.617 ( -0.000 0.000 -19.831) 19.831 13.665 ( -0.000 0.000 -4.860) 4.860======================= Grid point 253 (92/92) =======================q-point: (-0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.483 ( -0.000 0.000 -0.000) 0.000 0.665 ( -0.000 0.000 -0.000) 0.000 0.831 ( -0.000 0.000 -0.000) 0.000 1.207 ( 0.000 0.000 -0.000) 0.000 1.380 ( -0.000 0.000 -0.000) 0.000 1.455 ( 0.000 0.000 -0.000) 0.000 1.503 ( 0.000 0.000 -0.000) 0.000 1.825 ( -0.000 0.000 -0.000) 0.000 1.994 ( 0.000 0.000 -0.000) 0.000 2.334 ( 0.000 0.000 -0.000) 0.000 2.340 ( -0.000 0.000 0.000) 0.000 2.433 ( -0.000 0.000 -0.000) 0.000 2.543 ( 0.000 0.000 0.000) 0.000 2.618 ( -0.000 0.000 -0.000) 0.000 2.638 ( 0.000 0.000 -0.000) 0.000 2.766 ( -0.000 0.000 -0.000) 0.000 3.060 ( -0.000 0.000 -0.000) 0.000 3.116 ( -0.000 0.000 -0.000) 0.000 3.185 ( 0.000 0.000 -0.000) 0.000 3.247 ( 0.000 0.000 -0.000) 0.000 3.439 ( -0.000 0.000 -0.000) 0.000 4.619 ( -0.000 0.000 -0.000) 0.000 4.964 ( -0.000 0.000 0.000) 0.000 5.922 ( -0.000 0.000 -0.000) 0.000 8.456 ( -0.000 0.000 -0.000) 0.000 9.341 ( 0.000 0.000 -0.000) 0.000 10.533 ( 0.000 0.000 -0.000) 0.000 11.527 ( 0.000 0.000 -0.000) 0.000 11.822 ( -0.000 0.000 0.000) 0.000 13.713 ( -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 3/13440 10.0 43.315 31.610 62.523 -0.000 0.000 -0.000 3/13440 20.0 9.876 8.738 15.865 -0.000 0.000 -0.000 3/13440 30.0 4.939 4.775 8.485 -0.000 0.000 -0.000 3/13440 40.0 3.284 3.338 6.170 -0.000 0.000 -0.000 3/13440 50.0 2.484 2.595 5.080 -0.000 0.000 -0.000 3/13440 60.0 2.014 2.134 4.412 -0.000 0.000 -0.000 3/13440 70.0 1.702 1.817 3.933 -0.000 0.000 -0.000 3/13440 80.0 1.479 1.585 3.561 -0.000 0.000 -0.000 3/13440 90.0 1.311 1.407 3.260 -0.000 0.000 -0.000 3/13440 100.0 1.180 1.267 3.009 -0.000 0.000 -0.000 3/13440 110.0 1.074 1.153 2.797 -0.000 0.000 -0.000 3/13440 120.0 0.987 1.058 2.614 -0.000 0.000 -0.000 3/13440 130.0 0.914 0.979 2.454 -0.000 0.000 -0.000 3/13440 140.0 0.851 0.911 2.313 -0.000 0.000 -0.000 3/13440 150.0 0.797 0.852 2.188 -0.000 0.000 -0.000 3/13440 160.0 0.749 0.800 2.076 -0.000 0.000 -0.000 3/13440 170.0 0.707 0.755 1.974 -0.000 0.000 -0.000 3/13440 180.0 0.670 0.714 1.882 -0.000 0.000 -0.000 3/13440 190.0 0.636 0.678 1.799 -0.000 0.000 -0.000 3/13440 200.0 0.606 0.645 1.722 -0.000 0.000 -0.000 3/13440 210.0 0.578 0.616 1.651 -0.000 0.000 -0.000 3/13440 220.0 0.553 0.589 1.586 -0.000 0.000 -0.000 3/13440 230.0 0.530 0.564 1.525 -0.000 0.000 -0.000 3/13440 240.0 0.509 0.541 1.469 -0.000 0.000 -0.000 3/13440 250.0 0.489 0.520 1.417 -0.000 0.000 -0.000 3/13440 260.0 0.471 0.501 1.368 -0.000 0.000 -0.000 3/13440 270.0 0.454 0.483 1.322 -0.000 0.000 -0.000 3/13440 280.0 0.439 0.466 1.280 -0.000 0.000 -0.000 3/13440 290.0 0.424 0.450 1.239 -0.000 0.000 -0.000 3/13440 300.0 0.410 0.436 1.202 -0.000 0.000 -0.000 3/13440 310.0 0.398 0.422 1.166 -0.000 0.000 -0.000 3/13440 320.0 0.386 0.409 1.132 -0.000 0.000 -0.000 3/13440 330.0 0.374 0.397 1.100 -0.000 0.000 -0.000 3/13440 340.0 0.364 0.385 1.070 -0.000 0.000 -0.000 3/13440 350.0 0.353 0.375 1.042 -0.000 0.000 -0.000 3/13440 360.0 0.344 0.364 1.015 -0.000 0.000 -0.000 3/13440 370.0 0.335 0.355 0.989 -0.000 0.000 -0.000 3/13440 380.0 0.326 0.346 0.964 -0.000 0.000 -0.000 3/13440 390.0 0.318 0.337 0.941 -0.000 0.000 -0.000 3/13440 400.0 0.310 0.329 0.919 -0.000 0.000 -0.000 3/13440 410.0 0.303 0.321 0.898 -0.000 0.000 -0.000 3/13440 420.0 0.296 0.313 0.877 -0.000 0.000 -0.000 3/13440 430.0 0.289 0.306 0.858 -0.000 0.000 -0.000 3/13440 440.0 0.283 0.299 0.839 -0.000 0.000 -0.000 3/13440 450.0 0.276 0.293 0.821 -0.000 0.000 -0.000 3/13440 460.0 0.270 0.286 0.804 -0.000 0.000 -0.000 3/13440 470.0 0.265 0.280 0.788 -0.000 0.000 -0.000 3/13440 480.0 0.259 0.275 0.772 -0.000 0.000 -0.000 3/13440 490.0 0.254 0.269 0.757 -0.000 0.000 -0.000 3/13440 500.0 0.249 0.264 0.742 -0.000 0.000 -0.000 3/13440 510.0 0.244 0.259 0.728 -0.000 0.000 -0.000 3/13440 520.0 0.240 0.254 0.715 -0.000 0.000 -0.000 3/13440 530.0 0.235 0.249 0.702 -0.000 0.000 -0.000 3/13440 540.0 0.231 0.244 0.689 -0.000 0.000 -0.000 3/13440 550.0 0.227 0.240 0.677 -0.000 0.000 -0.000 3/13440 560.0 0.223 0.236 0.665 -0.000 0.000 -0.000 3/13440 570.0 0.219 0.232 0.654 -0.000 0.000 -0.000 3/13440 580.0 0.215 0.228 0.643 -0.000 0.000 -0.000 3/13440 590.0 0.212 0.224 0.632 -0.000 0.000 -0.000 3/13440 600.0 0.208 0.220 0.622 -0.000 0.000 -0.000 3/13440 610.0 0.205 0.217 0.612 -0.000 0.000 -0.000 3/13440 620.0 0.201 0.213 0.602 -0.000 0.000 -0.000 3/13440 630.0 0.198 0.210 0.593 -0.000 0.000 -0.000 3/13440 640.0 0.195 0.207 0.584 -0.000 0.000 -0.000 3/13440 650.0 0.192 0.203 0.575 -0.000 0.000 -0.000 3/13440 660.0 0.189 0.200 0.567 -0.000 0.000 -0.000 3/13440 670.0 0.187 0.197 0.558 -0.000 0.000 -0.000 3/13440 680.0 0.184 0.194 0.550 -0.000 0.000 -0.000 3/13440 690.0 0.181 0.192 0.543 -0.000 0.000 -0.000 3/13440 700.0 0.179 0.189 0.535 -0.000 0.000 -0.000 3/13440 710.0 0.176 0.186 0.528 -0.000 0.000 -0.000 3/13440 720.0 0.174 0.184 0.520 -0.000 0.000 -0.000 3/13440 730.0 0.171 0.181 0.513 -0.000 0.000 -0.000 3/13440 740.0 0.169 0.179 0.507 -0.000 0.000 -0.000 3/13440 750.0 0.167 0.176 0.500 -0.000 0.000 -0.000 3/13440 760.0 0.165 0.174 0.493 -0.000 0.000 -0.000 3/13440 770.0 0.163 0.172 0.487 -0.000 0.000 -0.000 3/13440 780.0 0.160 0.170 0.481 -0.000 0.000 -0.000 3/13440 790.0 0.158 0.168 0.475 -0.000 0.000 -0.000 3/13440 800.0 0.156 0.165 0.469 -0.000 0.000 -0.000 3/13440 810.0 0.155 0.163 0.463 -0.000 0.000 -0.000 3/13440 820.0 0.153 0.161 0.458 -0.000 0.000 -0.000 3/13440 830.0 0.151 0.159 0.452 -0.000 0.000 -0.000 3/13440 840.0 0.149 0.158 0.447 -0.000 0.000 -0.000 3/13440 850.0 0.147 0.156 0.442 -0.000 0.000 -0.000 3/13440 860.0 0.146 0.154 0.437 -0.000 0.000 -0.000 3/13440 870.0 0.144 0.152 0.432 -0.000 0.000 -0.000 3/13440 880.0 0.142 0.150 0.427 -0.000 0.000 -0.000 3/13440 890.0 0.141 0.149 0.422 -0.000 0.000 -0.000 3/13440 900.0 0.139 0.147 0.418 -0.000 0.000 -0.000 3/13440 910.0 0.138 0.146 0.413 -0.000 0.000 -0.000 3/13440 920.0 0.136 0.144 0.409 -0.000 0.000 -0.000 3/13440 930.0 0.135 0.142 0.404 -0.000 0.000 -0.000 3/13440 940.0 0.133 0.141 0.400 -0.000 0.000 -0.000 3/13440 950.0 0.132 0.139 0.396 -0.000 0.000 -0.000 3/13440 960.0 0.131 0.138 0.392 -0.000 0.000 -0.000 3/13440 970.0 0.129 0.137 0.388 -0.000 0.000 -0.000 3/13440 980.0 0.128 0.135 0.384 -0.000 0.000 -0.000 3/13440 990.0 0.127 0.134 0.380 -0.000 0.000 -0.000 3/13440 1000.0 0.125 0.132 0.376 -0.000 0.000 -0.000 3/13440Thermal conductivity related properties were written into "kappa-m14112.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 10:51:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|