# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b31201f8-7cd0-4700-bc60-49f6be8d67d6/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 Na4Br2O / I4/mmm (139) / materials id 28599](https://mdr.nims.go.jp/datasets/f194ee48-ea33-4895-9b5d-816a161f9b22) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 07:26:34]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a -2.247094150000000 2.247094150000000 7.426847540000000 b 2.247094150000000 -2.247094150000000 7.426847540000000 c 2.247094150000000 2.247094150000000 -7.426847540000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 Na 0.84728233328688 0.84728233328688 0.00000000000000 22.990 *3 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.15271766671312 0.15271766671312 0.00000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 *6 Br 0.65082877846687 0.65082877846687 0.00000000000000 79.904 7 Br 0.34917122153313 0.34917122153313 0.00000000000000 79.904-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.494188299999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.494188299999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.853695080000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 *3 Na 0.50000000000000 0.50000000000000 0.34728233328688 22.990 > 2 *4 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 5 Na 0.00000000000000 0.00000000000000 0.15271766671312 22.990 > 4 6 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 5 7 Na 0.00000000000000 0.00000000000000 0.84728233328688 22.990 > 2 8 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 9 Na 0.50000000000000 0.50000000000000 0.65271766671312 22.990 > 4 10 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 *11 Br 0.50000000000000 0.50000000000000 0.15082877846687 79.904 > 6 12 Br 0.00000000000000 0.00000000000000 0.34917122153313 79.904 > 7 13 Br 0.00000000000000 0.00000000000000 0.65082877846687 79.904 > 6 14 Br 0.50000000000000 0.50000000000000 0.84917122153313 79.904 > 7-------------------------------- super cell --------------------------------Lattice vectors: a 13.482564899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.482564899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.853695080000000Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 *19 Na 0.16666666666667 0.16666666666667 0.34728233328688 22.990 > 2 20 Na 0.50000000000000 0.16666666666667 0.34728233328688 22.990 > 2 21 Na 0.83333333333333 0.16666666666667 0.34728233328688 22.990 > 2 22 Na 0.16666666666667 0.50000000000000 0.34728233328688 22.990 > 2 23 Na 0.50000000000000 0.50000000000000 0.34728233328688 22.990 > 2 24 Na 0.83333333333333 0.50000000000000 0.34728233328688 22.990 > 2 25 Na 0.16666666666667 0.83333333333333 0.34728233328688 22.990 > 2 26 Na 0.50000000000000 0.83333333333333 0.34728233328688 22.990 > 2 27 Na 0.83333333333333 0.83333333333333 0.34728233328688 22.990 > 2 *28 Na 0.16666666666667 0.00000000000000 0.00000000000000 22.990 > 3 29 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 30 Na 0.83333333333333 0.00000000000000 0.00000000000000 22.990 > 3 31 Na 0.16666666666667 0.33333333333333 0.00000000000000 22.990 > 3 32 Na 0.50000000000000 0.33333333333333 0.00000000000000 22.990 > 3 33 Na 0.83333333333333 0.33333333333333 0.00000000000000 22.990 > 3 34 Na 0.16666666666667 0.66666666666667 0.00000000000000 22.990 > 3 35 Na 0.50000000000000 0.66666666666667 0.00000000000000 22.990 > 3 36 Na 0.83333333333333 0.66666666666667 0.00000000000000 22.990 > 3 37 Na 0.00000000000000 0.00000000000000 0.15271766671312 22.990 > 4 38 Na 0.33333333333333 0.00000000000000 0.15271766671312 22.990 > 4 39 Na 0.66666666666667 0.00000000000000 0.15271766671312 22.990 > 4 40 Na 0.00000000000000 0.33333333333333 0.15271766671312 22.990 > 4 41 Na 0.33333333333333 0.33333333333333 0.15271766671312 22.990 > 4 42 Na 0.66666666666667 0.33333333333333 0.15271766671312 22.990 > 4 43 Na 0.00000000000000 0.66666666666667 0.15271766671312 22.990 > 4 44 Na 0.33333333333333 0.66666666666667 0.15271766671312 22.990 > 4 45 Na 0.66666666666667 0.66666666666667 0.15271766671312 22.990 > 4 46 Na 0.00000000000000 0.16666666666667 0.00000000000000 22.990 > 5 47 Na 0.33333333333333 0.16666666666667 0.00000000000000 22.990 > 5 48 Na 0.66666666666667 0.16666666666667 0.00000000000000 22.990 > 5 49 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 5 50 Na 0.33333333333333 0.50000000000000 0.00000000000000 22.990 > 5 51 Na 0.66666666666667 0.50000000000000 0.00000000000000 22.990 > 5 52 Na 0.00000000000000 0.83333333333333 0.00000000000000 22.990 > 5 53 Na 0.33333333333333 0.83333333333333 0.00000000000000 22.990 > 5 54 Na 0.66666666666667 0.83333333333333 0.00000000000000 22.990 > 5 55 Na 0.00000000000000 0.00000000000000 0.84728233328688 22.990 > 2 56 Na 0.33333333333333 0.00000000000000 0.84728233328688 22.990 > 2 57 Na 0.66666666666667 0.00000000000000 0.84728233328688 22.990 > 2 58 Na 0.00000000000000 0.33333333333333 0.84728233328688 22.990 > 2 59 Na 0.33333333333333 0.33333333333333 0.84728233328688 22.990 > 2 60 Na 0.66666666666667 0.33333333333333 0.84728233328688 22.990 > 2 61 Na 0.00000000000000 0.66666666666667 0.84728233328688 22.990 > 2 62 Na 0.33333333333333 0.66666666666667 0.84728233328688 22.990 > 2 63 Na 0.66666666666667 0.66666666666667 0.84728233328688 22.990 > 2 64 Na 0.00000000000000 0.16666666666667 0.50000000000000 22.990 > 3 65 Na 0.33333333333333 0.16666666666667 0.50000000000000 22.990 > 3 66 Na 0.66666666666667 0.16666666666667 0.50000000000000 22.990 > 3 67 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 3 68 Na 0.33333333333333 0.50000000000000 0.50000000000000 22.990 > 3 69 Na 0.66666666666667 0.50000000000000 0.50000000000000 22.990 > 3 70 Na 0.00000000000000 0.83333333333333 0.50000000000000 22.990 > 3 71 Na 0.33333333333333 0.83333333333333 0.50000000000000 22.990 > 3 72 Na 0.66666666666667 0.83333333333333 0.50000000000000 22.990 > 3 73 Na 0.16666666666667 0.16666666666667 0.65271766671312 22.990 > 4 74 Na 0.50000000000000 0.16666666666667 0.65271766671312 22.990 > 4 75 Na 0.83333333333333 0.16666666666667 0.65271766671312 22.990 > 4 76 Na 0.16666666666667 0.50000000000000 0.65271766671312 22.990 > 4 77 Na 0.50000000000000 0.50000000000000 0.65271766671312 22.990 > 4 78 Na 0.83333333333333 0.50000000000000 0.65271766671312 22.990 > 4 79 Na 0.16666666666667 0.83333333333333 0.65271766671312 22.990 > 4 80 Na 0.50000000000000 0.83333333333333 0.65271766671312 22.990 > 4 81 Na 0.83333333333333 0.83333333333333 0.65271766671312 22.990 > 4 82 Na 0.16666666666667 0.00000000000000 0.50000000000000 22.990 > 5 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 84 Na 0.83333333333333 0.00000000000000 0.50000000000000 22.990 > 5 85 Na 0.16666666666667 0.33333333333333 0.50000000000000 22.990 > 5 86 Na 0.50000000000000 0.33333333333333 0.50000000000000 22.990 > 5 87 Na 0.83333333333333 0.33333333333333 0.50000000000000 22.990 > 5 88 Na 0.16666666666667 0.66666666666667 0.50000000000000 22.990 > 5 89 Na 0.50000000000000 0.66666666666667 0.50000000000000 22.990 > 5 90 Na 0.83333333333333 0.66666666666667 0.50000000000000 22.990 > 5 *91 Br 0.16666666666667 0.16666666666667 0.15082877846687 79.904 > 6 92 Br 0.50000000000000 0.16666666666667 0.15082877846687 79.904 > 6 93 Br 0.83333333333333 0.16666666666667 0.15082877846687 79.904 > 6 94 Br 0.16666666666667 0.50000000000000 0.15082877846687 79.904 > 6 95 Br 0.50000000000000 0.50000000000000 0.15082877846687 79.904 > 6 96 Br 0.83333333333333 0.50000000000000 0.15082877846687 79.904 > 6 97 Br 0.16666666666667 0.83333333333333 0.15082877846687 79.904 > 6 98 Br 0.50000000000000 0.83333333333333 0.15082877846687 79.904 > 6 99 Br 0.83333333333333 0.83333333333333 0.15082877846687 79.904 > 6 100 Br 0.00000000000000 0.00000000000000 0.34917122153313 79.904 > 7 101 Br 0.33333333333333 0.00000000000000 0.34917122153313 79.904 > 7 102 Br 0.66666666666667 0.00000000000000 0.34917122153313 79.904 > 7 103 Br 0.00000000000000 0.33333333333333 0.34917122153313 79.904 > 7 104 Br 0.33333333333333 0.33333333333333 0.34917122153313 79.904 > 7 105 Br 0.66666666666667 0.33333333333333 0.34917122153313 79.904 > 7 106 Br 0.00000000000000 0.66666666666667 0.34917122153313 79.904 > 7 107 Br 0.33333333333333 0.66666666666667 0.34917122153313 79.904 > 7 108 Br 0.66666666666667 0.66666666666667 0.34917122153313 79.904 > 7 109 Br 0.00000000000000 0.00000000000000 0.65082877846687 79.904 > 6 110 Br 0.33333333333333 0.00000000000000 0.65082877846687 79.904 > 6 111 Br 0.66666666666667 0.00000000000000 0.65082877846687 79.904 > 6 112 Br 0.00000000000000 0.33333333333333 0.65082877846687 79.904 > 6 113 Br 0.33333333333333 0.33333333333333 0.65082877846687 79.904 > 6 114 Br 0.66666666666667 0.33333333333333 0.65082877846687 79.904 > 6 115 Br 0.00000000000000 0.66666666666667 0.65082877846687 79.904 > 6 116 Br 0.33333333333333 0.66666666666667 0.65082877846687 79.904 > 6 117 Br 0.66666666666667 0.66666666666667 0.65082877846687 79.904 > 6 118 Br 0.16666666666667 0.16666666666667 0.84917122153313 79.904 > 7 119 Br 0.50000000000000 0.16666666666667 0.84917122153313 79.904 > 7 120 Br 0.83333333333333 0.16666666666667 0.84917122153313 79.904 > 7 121 Br 0.16666666666667 0.50000000000000 0.84917122153313 79.904 > 7 122 Br 0.50000000000000 0.50000000000000 0.84917122153313 79.904 > 7 123 Br 0.83333333333333 0.50000000000000 0.84917122153313 79.904 > 7 124 Br 0.16666666666667 0.83333333333333 0.84917122153313 79.904 > 7 125 Br 0.50000000000000 0.83333333333333 0.84917122153313 79.904 > 7 126 Br 0.83333333333333 0.83333333333333 0.84917122153313 79.904 > 7----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.0887036 0.0000000 0.0000000 0.0000000 3.0887036 0.0000000 0.0000000 0.0000000 3.0613012-------------------------- Born effective charges -------------------------- 1 O -1.8730006 0.0000000 0.0000000 0.0000000 -1.8730006 0.0000000 0.0000000 0.0000000 -1.7752254 2 Na 1.1315828 0.0000000 0.0000000 0.0000000 1.1315828 0.0000000 0.0000000 0.0000000 1.0465909 3 Na 0.8431494 0.0000000 0.0000000 0.0000000 1.1232209 0.0000000 0.0000000 0.0000000 1.0345245 4 Na 1.1315828 0.0000000 0.0000000 0.0000000 1.1315828 0.0000000 0.0000000 0.0000000 1.0465909 5 Na 1.1232209 0.0000000 0.0000000 0.0000000 0.8431494 0.0000000 0.0000000 0.0000000 1.0345245 6 Br -1.1782676 0.0000000 0.0000000 0.0000000 -1.1782676 0.0000000 0.0000000 0.0000000 -1.1935028 7 Br -1.1782676 0.0000000 0.0000000 0.0000000 -1.1782676 0.0000000 0.0000000 0.0000000 -1.1935028----------------------------------------------------------------------------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: 378/378Permutation basis: 5061/5061Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 352Number of blocks in projector: 358Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 144Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 92Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 34Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (352, 343), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (34, 34), data: True|-- (80, 80), data: True|-- (92, 88), data: True|-- (144, 139), data: True-----Solver_atoms: 1 -- 126 / 126Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.266Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.273--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 378/378Permutation basis: 5061/5061Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 352Number of blocks in projector: 358Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 144Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 92Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 80Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 34Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (352, 343), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (34, 34), data: True|-- (80, 80), data: True|-- (92, 88), data: True|-- (144, 139), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 07:26:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 07:26:40]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.247094150000000 2.247094150000000 7.426847540000000 b 2.247094150000000 -2.247094150000000 7.426847540000000 c 2.247094150000000 2.247094150000000 -7.426847540000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Na 0.84728233328688 0.84728233328688 0.00000000000000 22.990 3 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.15271766671312 0.15271766671312 0.00000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 Br 0.65082877846687 0.65082877846687 0.00000000000000 79.904 7 Br 0.34917122153313 0.34917122153313 0.00000000000000 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 13.482564899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.482564899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.853695080000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 Na 0.16666666666667 0.16666666666667 0.34728233328688 22.990 > 19 20 Na 0.50000000000000 0.16666666666667 0.34728233328688 22.990 > 19 21 Na 0.83333333333333 0.16666666666667 0.34728233328688 22.990 > 19 22 Na 0.16666666666667 0.50000000000000 0.34728233328688 22.990 > 19 23 Na 0.50000000000000 0.50000000000000 0.34728233328688 22.990 > 19 24 Na 0.83333333333333 0.50000000000000 0.34728233328688 22.990 > 19 25 Na 0.16666666666667 0.83333333333333 0.34728233328688 22.990 > 19 26 Na 0.50000000000000 0.83333333333333 0.34728233328688 22.990 > 19 27 Na 0.83333333333333 0.83333333333333 0.34728233328688 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.00000000000000 22.990 > 28 29 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 28 30 Na 0.83333333333333 0.00000000000000 0.00000000000000 22.990 > 28 31 Na 0.16666666666667 0.33333333333333 0.00000000000000 22.990 > 28 32 Na 0.50000000000000 0.33333333333333 0.00000000000000 22.990 > 28 33 Na 0.83333333333333 0.33333333333333 0.00000000000000 22.990 > 28 34 Na 0.16666666666667 0.66666666666667 0.00000000000000 22.990 > 28 35 Na 0.50000000000000 0.66666666666667 0.00000000000000 22.990 > 28 36 Na 0.83333333333333 0.66666666666667 0.00000000000000 22.990 > 28 37 Na 0.00000000000000 0.00000000000000 0.15271766671312 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.15271766671312 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.15271766671312 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.15271766671312 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.15271766671312 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.15271766671312 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.15271766671312 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.15271766671312 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.15271766671312 22.990 > 37 46 Na 0.00000000000000 0.16666666666667 0.00000000000000 22.990 > 46 47 Na 0.33333333333333 0.16666666666667 0.00000000000000 22.990 > 46 48 Na 0.66666666666667 0.16666666666667 0.00000000000000 22.990 > 46 49 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 46 50 Na 0.33333333333333 0.50000000000000 0.00000000000000 22.990 > 46 51 Na 0.66666666666667 0.50000000000000 0.00000000000000 22.990 > 46 52 Na 0.00000000000000 0.83333333333333 0.00000000000000 22.990 > 46 53 Na 0.33333333333333 0.83333333333333 0.00000000000000 22.990 > 46 54 Na 0.66666666666667 0.83333333333333 0.00000000000000 22.990 > 46 55 Na 0.00000000000000 0.00000000000000 0.84728233328688 22.990 > 19 56 Na 0.33333333333333 0.00000000000000 0.84728233328688 22.990 > 19 57 Na 0.66666666666667 0.00000000000000 0.84728233328688 22.990 > 19 58 Na 0.00000000000000 0.33333333333333 0.84728233328688 22.990 > 19 59 Na 0.33333333333333 0.33333333333333 0.84728233328688 22.990 > 19 60 Na 0.66666666666667 0.33333333333333 0.84728233328688 22.990 > 19 61 Na 0.00000000000000 0.66666666666667 0.84728233328688 22.990 > 19 62 Na 0.33333333333333 0.66666666666667 0.84728233328688 22.990 > 19 63 Na 0.66666666666667 0.66666666666667 0.84728233328688 22.990 > 19 64 Na 0.00000000000000 0.16666666666667 0.50000000000000 22.990 > 28 65 Na 0.33333333333333 0.16666666666667 0.50000000000000 22.990 > 28 66 Na 0.66666666666667 0.16666666666667 0.50000000000000 22.990 > 28 67 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 28 68 Na 0.33333333333333 0.50000000000000 0.50000000000000 22.990 > 28 69 Na 0.66666666666667 0.50000000000000 0.50000000000000 22.990 > 28 70 Na 0.00000000000000 0.83333333333333 0.50000000000000 22.990 > 28 71 Na 0.33333333333333 0.83333333333333 0.50000000000000 22.990 > 28 72 Na 0.66666666666667 0.83333333333333 0.50000000000000 22.990 > 28 73 Na 0.16666666666667 0.16666666666667 0.65271766671312 22.990 > 37 74 Na 0.50000000000000 0.16666666666667 0.65271766671312 22.990 > 37 75 Na 0.83333333333333 0.16666666666667 0.65271766671312 22.990 > 37 76 Na 0.16666666666667 0.50000000000000 0.65271766671312 22.990 > 37 77 Na 0.50000000000000 0.50000000000000 0.65271766671312 22.990 > 37 78 Na 0.83333333333333 0.50000000000000 0.65271766671312 22.990 > 37 79 Na 0.16666666666667 0.83333333333333 0.65271766671312 22.990 > 37 80 Na 0.50000000000000 0.83333333333333 0.65271766671312 22.990 > 37 81 Na 0.83333333333333 0.83333333333333 0.65271766671312 22.990 > 37 82 Na 0.16666666666667 0.00000000000000 0.50000000000000 22.990 > 46 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 46 84 Na 0.83333333333333 0.00000000000000 0.50000000000000 22.990 > 46 85 Na 0.16666666666667 0.33333333333333 0.50000000000000 22.990 > 46 86 Na 0.50000000000000 0.33333333333333 0.50000000000000 22.990 > 46 87 Na 0.83333333333333 0.33333333333333 0.50000000000000 22.990 > 46 88 Na 0.16666666666667 0.66666666666667 0.50000000000000 22.990 > 46 89 Na 0.50000000000000 0.66666666666667 0.50000000000000 22.990 > 46 90 Na 0.83333333333333 0.66666666666667 0.50000000000000 22.990 > 46 91 Br 0.16666666666667 0.16666666666667 0.15082877846687 79.904 > 91 92 Br 0.50000000000000 0.16666666666667 0.15082877846687 79.904 > 91 93 Br 0.83333333333333 0.16666666666667 0.15082877846687 79.904 > 91 94 Br 0.16666666666667 0.50000000000000 0.15082877846687 79.904 > 91 95 Br 0.50000000000000 0.50000000000000 0.15082877846687 79.904 > 91 96 Br 0.83333333333333 0.50000000000000 0.15082877846687 79.904 > 91 97 Br 0.16666666666667 0.83333333333333 0.15082877846687 79.904 > 91 98 Br 0.50000000000000 0.83333333333333 0.15082877846687 79.904 > 91 99 Br 0.83333333333333 0.83333333333333 0.15082877846687 79.904 > 91 100 Br 0.00000000000000 0.00000000000000 0.34917122153313 79.904 > 100 101 Br 0.33333333333333 0.00000000000000 0.34917122153313 79.904 > 100 102 Br 0.66666666666667 0.00000000000000 0.34917122153313 79.904 > 100 103 Br 0.00000000000000 0.33333333333333 0.34917122153313 79.904 > 100 104 Br 0.33333333333333 0.33333333333333 0.34917122153313 79.904 > 100 105 Br 0.66666666666667 0.33333333333333 0.34917122153313 79.904 > 100 106 Br 0.00000000000000 0.66666666666667 0.34917122153313 79.904 > 100 107 Br 0.33333333333333 0.66666666666667 0.34917122153313 79.904 > 100 108 Br 0.66666666666667 0.66666666666667 0.34917122153313 79.904 > 100 109 Br 0.00000000000000 0.00000000000000 0.65082877846687 79.904 > 91 110 Br 0.33333333333333 0.00000000000000 0.65082877846687 79.904 > 91 111 Br 0.66666666666667 0.00000000000000 0.65082877846687 79.904 > 91 112 Br 0.00000000000000 0.33333333333333 0.65082877846687 79.904 > 91 113 Br 0.33333333333333 0.33333333333333 0.65082877846687 79.904 > 91 114 Br 0.66666666666667 0.33333333333333 0.65082877846687 79.904 > 91 115 Br 0.00000000000000 0.66666666666667 0.65082877846687 79.904 > 91 116 Br 0.33333333333333 0.66666666666667 0.65082877846687 79.904 > 91 117 Br 0.66666666666667 0.66666666666667 0.65082877846687 79.904 > 91 118 Br 0.16666666666667 0.16666666666667 0.84917122153313 79.904 > 100 119 Br 0.50000000000000 0.16666666666667 0.84917122153313 79.904 > 100 120 Br 0.83333333333333 0.16666666666667 0.84917122153313 79.904 > 100 121 Br 0.16666666666667 0.50000000000000 0.84917122153313 79.904 > 100 122 Br 0.50000000000000 0.50000000000000 0.84917122153313 79.904 > 100 123 Br 0.83333333333333 0.50000000000000 0.84917122153313 79.904 > 100 124 Br 0.16666666666667 0.83333333333333 0.84917122153313 79.904 > 100 125 Br 0.50000000000000 0.83333333333333 0.84917122153313 79.904 > 100 126 Br 0.83333333333333 0.83333333333333 0.84917122153313 79.904 > 100----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 3.0887036 0.0000000 0.0000000 0.0000000 3.0887036 0.0000000 0.0000000 0.0000000 3.0613012-------------------------- Born effective charges -------------------------- 1 O -1.8730006 0.0000000 0.0000000 0.0000000 -1.8730006 0.0000000 0.0000000 0.0000000 -1.7752254 2 Na 1.1315828 0.0000000 0.0000000 0.0000000 1.1315828 0.0000000 0.0000000 0.0000000 1.0465909 3 Na 0.8431494 0.0000000 0.0000000 0.0000000 1.1232209 0.0000000 0.0000000 0.0000000 1.0345245 4 Na 1.1315828 0.0000000 0.0000000 0.0000000 1.1315828 0.0000000 0.0000000 0.0000000 1.0465909 5 Na 1.1232209 0.0000000 0.0000000 0.0000000 0.8431494 0.0000000 0.0000000 0.0000000 1.0345245 6 Br -1.1782676 0.0000000 0.0000000 0.0000000 -1.1782676 0.0000000 0.0000000 0.0000000 -1.1935028 7 Br -1.1782676 0.0000000 0.0000000 0.0000000 -1.1782676 0.0000000 0.0000000 0.0000000 -1.1935028----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 19, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 28, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 91, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 07:26:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 07:26:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4/mmm (139)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.247094150000000 2.247094150000000 7.426847540000000 b 2.247094150000000 -2.247094150000000 7.426847540000000 c 2.247094150000000 2.247094150000000 -7.426847540000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 Na 0.84728233328688 0.84728233328688 0.00000000000000 22.990 3 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 4 Na 0.15271766671312 0.15271766671312 0.00000000000000 22.990 5 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 6 Br 0.65082877846687 0.65082877846687 0.00000000000000 79.904 7 Br 0.34917122153313 0.34917122153313 0.00000000000000 79.904-------------------------------- supercell ---------------------------------Lattice vectors: a 13.482564899999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.482564899999998 0.000000000000000 c 0.000000000000000 0.000000000000000 14.853695080000000Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 Na 0.16666666666667 0.16666666666667 0.34728233328688 22.990 > 19 20 Na 0.50000000000000 0.16666666666667 0.34728233328688 22.990 > 19 21 Na 0.83333333333333 0.16666666666667 0.34728233328688 22.990 > 19 22 Na 0.16666666666667 0.50000000000000 0.34728233328688 22.990 > 19 23 Na 0.50000000000000 0.50000000000000 0.34728233328688 22.990 > 19 24 Na 0.83333333333333 0.50000000000000 0.34728233328688 22.990 > 19 25 Na 0.16666666666667 0.83333333333333 0.34728233328688 22.990 > 19 26 Na 0.50000000000000 0.83333333333333 0.34728233328688 22.990 > 19 27 Na 0.83333333333333 0.83333333333333 0.34728233328688 22.990 > 19 28 Na 0.16666666666667 0.00000000000000 0.00000000000000 22.990 > 28 29 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 28 30 Na 0.83333333333333 0.00000000000000 0.00000000000000 22.990 > 28 31 Na 0.16666666666667 0.33333333333333 0.00000000000000 22.990 > 28 32 Na 0.50000000000000 0.33333333333333 0.00000000000000 22.990 > 28 33 Na 0.83333333333333 0.33333333333333 0.00000000000000 22.990 > 28 34 Na 0.16666666666667 0.66666666666667 0.00000000000000 22.990 > 28 35 Na 0.50000000000000 0.66666666666667 0.00000000000000 22.990 > 28 36 Na 0.83333333333333 0.66666666666667 0.00000000000000 22.990 > 28 37 Na 0.00000000000000 0.00000000000000 0.15271766671312 22.990 > 37 38 Na 0.33333333333333 0.00000000000000 0.15271766671312 22.990 > 37 39 Na 0.66666666666667 0.00000000000000 0.15271766671312 22.990 > 37 40 Na 0.00000000000000 0.33333333333333 0.15271766671312 22.990 > 37 41 Na 0.33333333333333 0.33333333333333 0.15271766671312 22.990 > 37 42 Na 0.66666666666667 0.33333333333333 0.15271766671312 22.990 > 37 43 Na 0.00000000000000 0.66666666666667 0.15271766671312 22.990 > 37 44 Na 0.33333333333333 0.66666666666667 0.15271766671312 22.990 > 37 45 Na 0.66666666666667 0.66666666666667 0.15271766671312 22.990 > 37 46 Na 0.00000000000000 0.16666666666667 0.00000000000000 22.990 > 46 47 Na 0.33333333333333 0.16666666666667 0.00000000000000 22.990 > 46 48 Na 0.66666666666667 0.16666666666667 0.00000000000000 22.990 > 46 49 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 46 50 Na 0.33333333333333 0.50000000000000 0.00000000000000 22.990 > 46 51 Na 0.66666666666667 0.50000000000000 0.00000000000000 22.990 > 46 52 Na 0.00000000000000 0.83333333333333 0.00000000000000 22.990 > 46 53 Na 0.33333333333333 0.83333333333333 0.00000000000000 22.990 > 46 54 Na 0.66666666666667 0.83333333333333 0.00000000000000 22.990 > 46 55 Na 0.00000000000000 0.00000000000000 0.84728233328688 22.990 > 19 56 Na 0.33333333333333 0.00000000000000 0.84728233328688 22.990 > 19 57 Na 0.66666666666667 0.00000000000000 0.84728233328688 22.990 > 19 58 Na 0.00000000000000 0.33333333333333 0.84728233328688 22.990 > 19 59 Na 0.33333333333333 0.33333333333333 0.84728233328688 22.990 > 19 60 Na 0.66666666666667 0.33333333333333 0.84728233328688 22.990 > 19 61 Na 0.00000000000000 0.66666666666667 0.84728233328688 22.990 > 19 62 Na 0.33333333333333 0.66666666666667 0.84728233328688 22.990 > 19 63 Na 0.66666666666667 0.66666666666667 0.84728233328688 22.990 > 19 64 Na 0.00000000000000 0.16666666666667 0.50000000000000 22.990 > 28 65 Na 0.33333333333333 0.16666666666667 0.50000000000000 22.990 > 28 66 Na 0.66666666666667 0.16666666666667 0.50000000000000 22.990 > 28 67 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 28 68 Na 0.33333333333333 0.50000000000000 0.50000000000000 22.990 > 28 69 Na 0.66666666666667 0.50000000000000 0.50000000000000 22.990 > 28 70 Na 0.00000000000000 0.83333333333333 0.50000000000000 22.990 > 28 71 Na 0.33333333333333 0.83333333333333 0.50000000000000 22.990 > 28 72 Na 0.66666666666667 0.83333333333333 0.50000000000000 22.990 > 28 73 Na 0.16666666666667 0.16666666666667 0.65271766671312 22.990 > 37 74 Na 0.50000000000000 0.16666666666667 0.65271766671312 22.990 > 37 75 Na 0.83333333333333 0.16666666666667 0.65271766671312 22.990 > 37 76 Na 0.16666666666667 0.50000000000000 0.65271766671312 22.990 > 37 77 Na 0.50000000000000 0.50000000000000 0.65271766671312 22.990 > 37 78 Na 0.83333333333333 0.50000000000000 0.65271766671312 22.990 > 37 79 Na 0.16666666666667 0.83333333333333 0.65271766671312 22.990 > 37 80 Na 0.50000000000000 0.83333333333333 0.65271766671312 22.990 > 37 81 Na 0.83333333333333 0.83333333333333 0.65271766671312 22.990 > 37 82 Na 0.16666666666667 0.00000000000000 0.50000000000000 22.990 > 46 83 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 46 84 Na 0.83333333333333 0.00000000000000 0.50000000000000 22.990 > 46 85 Na 0.16666666666667 0.33333333333333 0.50000000000000 22.990 > 46 86 Na 0.50000000000000 0.33333333333333 0.50000000000000 22.990 > 46 87 Na 0.83333333333333 0.33333333333333 0.50000000000000 22.990 > 46 88 Na 0.16666666666667 0.66666666666667 0.50000000000000 22.990 > 46 89 Na 0.50000000000000 0.66666666666667 0.50000000000000 22.990 > 46 90 Na 0.83333333333333 0.66666666666667 0.50000000000000 22.990 > 46 91 Br 0.16666666666667 0.16666666666667 0.15082877846687 79.904 > 91 92 Br 0.50000000000000 0.16666666666667 0.15082877846687 79.904 > 91 93 Br 0.83333333333333 0.16666666666667 0.15082877846687 79.904 > 91 94 Br 0.16666666666667 0.50000000000000 0.15082877846687 79.904 > 91 95 Br 0.50000000000000 0.50000000000000 0.15082877846687 79.904 > 91 96 Br 0.83333333333333 0.50000000000000 0.15082877846687 79.904 > 91 97 Br 0.16666666666667 0.83333333333333 0.15082877846687 79.904 > 91 98 Br 0.50000000000000 0.83333333333333 0.15082877846687 79.904 > 91 99 Br 0.83333333333333 0.83333333333333 0.15082877846687 79.904 > 91 100 Br 0.00000000000000 0.00000000000000 0.34917122153313 79.904 > 100 101 Br 0.33333333333333 0.00000000000000 0.34917122153313 79.904 > 100 102 Br 0.66666666666667 0.00000000000000 0.34917122153313 79.904 > 100 103 Br 0.00000000000000 0.33333333333333 0.34917122153313 79.904 > 100 104 Br 0.33333333333333 0.33333333333333 0.34917122153313 79.904 > 100 105 Br 0.66666666666667 0.33333333333333 0.34917122153313 79.904 > 100 106 Br 0.00000000000000 0.66666666666667 0.34917122153313 79.904 > 100 107 Br 0.33333333333333 0.66666666666667 0.34917122153313 79.904 > 100 108 Br 0.66666666666667 0.66666666666667 0.34917122153313 79.904 > 100 109 Br 0.00000000000000 0.00000000000000 0.65082877846687 79.904 > 91 110 Br 0.33333333333333 0.00000000000000 0.65082877846687 79.904 > 91 111 Br 0.66666666666667 0.00000000000000 0.65082877846687 79.904 > 91 112 Br 0.00000000000000 0.33333333333333 0.65082877846687 79.904 > 91 113 Br 0.33333333333333 0.33333333333333 0.65082877846687 79.904 > 91 114 Br 0.66666666666667 0.33333333333333 0.65082877846687 79.904 > 91 115 Br 0.00000000000000 0.66666666666667 0.65082877846687 79.904 > 91 116 Br 0.33333333333333 0.66666666666667 0.65082877846687 79.904 > 91 117 Br 0.66666666666667 0.66666666666667 0.65082877846687 79.904 > 91 118 Br 0.16666666666667 0.16666666666667 0.84917122153313 79.904 > 100 119 Br 0.50000000000000 0.16666666666667 0.84917122153313 79.904 > 100 120 Br 0.83333333333333 0.16666666666667 0.84917122153313 79.904 > 100 121 Br 0.16666666666667 0.50000000000000 0.84917122153313 79.904 > 100 122 Br 0.50000000000000 0.50000000000000 0.84917122153313 79.904 > 100 123 Br 0.83333333333333 0.50000000000000 0.84917122153313 79.904 > 100 124 Br 0.16666666666667 0.83333333333333 0.84917122153313 79.904 > 100 125 Br 0.50000000000000 0.83333333333333 0.84917122153313 79.904 > 100 126 Br 0.83333333333333 0.83333333333333 0.84917122153313 79.904 > 100----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 3.0887036 0.0000000 0.0000000 0.0000000 3.0887036 0.0000000 0.0000000 0.0000000 3.0613012-------------------------- Born effective charges -------------------------- 1 O -1.8730006 0.0000000 0.0000000 0.0000000 -1.8730006 0.0000000 0.0000000 0.0000000 -1.7752254 2 Na 1.1315828 0.0000000 0.0000000 0.0000000 1.1315828 0.0000000 0.0000000 0.0000000 1.0465909 3 Na 0.8431494 0.0000000 0.0000000 0.0000000 1.1232209 0.0000000 0.0000000 0.0000000 1.0345245 4 Na 1.1315828 0.0000000 0.0000000 0.0000000 1.1315828 0.0000000 0.0000000 0.0000000 1.0465909 5 Na 1.1232209 0.0000000 0.0000000 0.0000000 0.8431494 0.0000000 0.0000000 0.0000000 1.0345245 6 Br -1.1782676 0.0000000 0.0000000 0.0000000 -1.1782676 0.0000000 0.0000000 0.0000000 -1.1935028 7 Br -1.1782676 0.0000000 0.0000000 0.0000000 -1.1782676 0.0000000 0.0000000 0.0000000 -1.1935028----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 1 11 66 ]Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 3 3 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: 0.78, Number of G-points: 295, Lambda: 0.14Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/84) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 84Calculating 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 1.903 ( 0.000 0.000 0.000) 0.000 1.903 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.098 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.148 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.617 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.162 ( 0.000 0.000 0.000) 0.000 6.877 ( 0.000 0.000 0.000) 0.000 6.932 ( 0.000 0.000 0.000) 0.000 10.937 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000 12.130 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/84) =======================q-point: ( 0.00 0.00 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.553 ( 13.088 13.088 0.000) 18.509 0.721 ( 16.180 16.180 0.000) 22.883 1.090 ( 23.406 23.406 0.000) 33.102 1.890 ( -0.581 -0.581 0.000) 0.822 1.947 ( 2.081 2.081 0.000) 2.943 2.575 ( 4.009 4.009 0.000) 5.670 2.872 ( -3.475 -3.475 0.000) 4.915 2.905 ( -8.598 -8.598 0.000) 12.159 2.976 ( -5.615 -5.615 0.000) 7.941 3.065 ( -1.893 -1.893 0.000) 2.677 3.331 ( 10.090 10.090 0.000) 14.270 3.581 ( 7.925 7.925 0.000) 11.207 3.839 ( 7.011 7.011 0.000) 9.915 3.877 ( 9.393 9.393 0.000) 13.284 6.244 ( 4.172 4.172 0.000) 5.900 6.678 ( -5.115 -5.115 0.000) 7.233 6.886 ( -2.489 -2.489 0.000) 3.520 7.284 ( 9.214 9.214 0.000) 13.030 10.872 ( -3.001 -3.001 0.000) 4.243 12.051 ( -3.905 -3.905 0.000) 5.522 13.019 ( -4.145 -4.145 0.000) 5.862======================= Grid point 2 (3/84) =======================q-point: ( 0.00 0.00 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 11.214 11.214 0.000) 15.859 1.271 ( 10.886 10.886 0.000) 15.395 1.814 ( 12.267 12.267 0.000) 17.349 1.868 ( -0.233 -0.233 0.000) 0.329 2.057 ( 3.144 3.144 0.000) 4.446 2.563 ( -7.823 -7.823 0.000) 11.063 2.716 ( -3.618 -3.618 0.000) 5.117 2.745 ( -5.805 -5.805 0.000) 8.210 2.769 ( 4.820 4.820 0.000) 6.816 2.915 ( -5.690 -5.690 0.000) 8.047 3.642 ( 3.606 3.606 0.000) 5.100 3.924 ( 8.501 8.501 0.000) 12.023 4.259 ( 8.942 8.942 0.000) 12.646 4.416 ( 20.792 20.792 0.000) 29.404 6.507 ( -3.302 -3.302 0.000) 4.670 6.509 ( 8.931 8.931 0.000) 12.631 6.703 ( -6.947 -6.947 0.000) 9.825 7.696 ( 11.176 11.176 0.000) 15.805 10.727 ( -3.641 -3.641 0.000) 5.149 11.822 ( -7.231 -7.231 0.000) 10.227 12.755 ( -8.971 -8.971 0.000) 12.687======================= Grid point 3 (4/84) =======================q-point: ( 0.00 0.00 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.456 ( 8.968 8.968 0.000) 12.683 1.610 ( 6.084 6.084 0.000) 8.604 1.888 ( 1.215 1.215 0.000) 1.718 2.109 ( 3.122 3.122 0.000) 4.415 2.183 ( 2.621 2.621 0.000) 3.706 2.292 ( -5.192 -5.192 0.000) 7.342 2.505 ( -5.982 -5.982 0.000) 8.460 2.588 ( -9.861 -9.861 0.000) 13.946 2.618 ( -1.160 -1.160 0.000) 1.640 2.940 ( 3.069 3.069 0.000) 4.340 3.665 ( -2.085 -2.085 0.000) 2.948 4.232 ( 6.509 6.509 0.000) 9.205 4.565 ( 5.895 5.895 0.000) 8.337 5.274 ( 18.997 18.997 0.000) 26.865 6.307 ( -12.488 -12.488 0.000) 17.661 6.419 ( -0.868 -0.868 0.000) 1.227 6.951 ( 12.441 12.441 0.000) 17.594 8.212 ( 14.814 14.814 0.000) 20.950 10.617 ( -1.492 -1.492 0.000) 2.109 11.486 ( -9.004 -9.004 0.000) 12.734 12.296 ( -13.563 -13.563 0.000) 19.180======================= Grid point 4 (5/84) =======================q-point: ( 0.00 0.00 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.734 ( 3.721 3.721 0.000) 5.262 1.780 ( 2.294 2.294 0.000) 3.244 1.948 ( 1.547 1.547 0.000) 2.188 2.089 ( -3.690 -3.690 0.000) 5.219 2.159 ( -10.260 -10.260 0.000) 14.510 2.172 ( 1.107 1.107 0.000) 1.565 2.292 ( -3.636 -3.636 0.000) 5.142 2.310 ( 2.303 2.303 0.000) 3.257 2.580 ( -1.268 -1.268 0.000) 1.794 3.027 ( 1.381 1.381 0.000) 1.954 3.501 ( -5.400 -5.400 0.000) 7.637 4.460 ( 5.174 5.174 0.000) 7.318 4.730 ( 2.379 2.379 0.000) 3.365 5.739 ( -14.672 -14.672 0.000) 20.750 5.823 ( 7.765 7.765 0.000) 10.981 6.451 ( 2.364 2.364 0.000) 3.343 7.455 ( 11.558 11.558 0.000) 16.345 8.916 ( 19.711 19.711 0.000) 27.875 10.604 ( 0.546 0.546 0.000) 0.772 11.131 ( -7.979 -7.979 0.000) 11.284 11.676 ( -16.773 -16.773 0.000) 23.720======================= Grid point 5 (6/84) =======================q-point: ( 0.00 0.00 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( -2.237 -2.237 0.000) 3.164 1.731 ( -3.755 -3.755 0.000) 5.311 1.929 ( -0.617 -0.617 0.000) 0.873 1.982 ( -1.444 -1.444 0.000) 2.042 2.021 ( 1.457 1.457 0.000) 2.061 2.228 ( 1.324 1.324 0.000) 1.872 2.245 ( 0.264 0.264 0.000) 0.374 2.377 ( 0.885 0.885 0.000) 1.252 2.515 ( -1.463 -1.463 0.000) 2.068 3.062 ( 0.410 0.410 0.000) 0.580 3.306 ( -3.125 -3.125 0.000) 4.419 4.685 ( 5.737 5.737 0.000) 8.114 4.780 ( 0.428 0.428 0.000) 0.605 5.207 ( -10.194 -10.194 0.000) 14.417 5.978 ( 1.245 1.245 0.000) 1.761 6.549 ( 1.598 1.598 0.000) 2.261 7.806 ( 4.867 4.867 0.000) 6.882 9.704 ( 16.296 16.296 0.000) 23.045 10.632 ( 0.528 0.528 0.000) 0.747 10.890 ( -3.349 -3.349 0.000) 4.737 10.998 ( -14.505 -14.505 0.000) 20.513======================= Grid point 11 (7/84) =======================q-point: ( 0.35 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.553 ( 0.000 10.730 1.983) 10.912 1.608 ( 0.000 16.053 -1.154) 16.095 1.798 ( -0.000 -1.244 -1.366) 1.848 2.024 ( 0.000 0.677 -0.052) 0.679 2.244 ( -0.000 -5.742 0.973) 5.823 2.283 ( 0.000 6.179 5.199) 8.075 2.409 ( 0.000 -2.245 0.783) 2.378 2.584 ( -0.000 -2.613 -1.319) 2.927 3.173 ( -0.000 0.638 -1.088) 1.262 3.276 ( -0.000 -1.826 -1.904) 2.638 3.505 ( 0.000 2.931 0.191) 2.937 3.721 ( 0.000 9.851 0.569) 9.868 4.683 ( -0.000 13.556 -10.021) 16.858 5.244 ( 0.000 16.412 11.247) 19.896 5.703 ( -0.000 -7.735 -0.267) 7.740 6.277 ( -0.000 -8.276 -9.812) 12.836 6.761 ( 0.000 -3.875 7.085) 8.076 8.592 ( 0.000 30.258 -3.904) 30.508 10.664 ( 0.000 -6.015 4.643) 7.599 12.011 ( -0.000 -20.590 -2.951) 20.801 12.127 ( -0.000 -0.054 -0.013) 0.056======================= Grid point 12 (8/84) =======================q-point: ( 0.35 -0.02 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( 1.566 5.043 -0.001) 5.281 1.782 ( 1.523 0.322 0.230) 1.574 1.927 ( 1.396 9.737 -4.615) 10.866 1.980 ( 0.518 -5.922 3.656) 6.978 2.170 ( -0.898 1.299 1.354) 2.080 2.279 ( -1.837 -2.585 0.134) 3.174 2.506 ( 11.414 -0.549 0.602) 11.443 2.581 ( -1.153 1.134 -0.052) 1.618 2.895 ( -14.202 -0.600 -0.572) 14.226 3.262 ( -20.977 1.464 0.316) 21.030 3.548 ( 15.535 -0.932 -0.638) 15.576 3.923 ( 0.400 1.660 -0.353) 1.743 4.983 ( 13.159 4.200 -2.759) 14.086 5.521 ( -3.685 15.073 9.564) 18.227 5.776 ( 17.881 -4.066 -0.022) 18.337 6.035 ( -4.372 -12.184 -11.218) 17.129 6.691 ( -2.129 -0.037 4.575) 5.047 9.050 ( -1.963 13.774 -0.978) 13.948 10.593 ( 0.214 -0.836 0.502) 0.999 11.580 ( -7.040 -9.775 -0.220) 12.048 12.104 ( -2.485 -1.692 -0.021) 3.006======================= Grid point 13 (9/84) =======================q-point: (-0.65 -0.02 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.764 ( 2.040 -4.767 -0.246) 5.191 1.862 ( 4.395 -3.681 -0.654) 5.770 1.893 ( 2.905 0.064 2.485) 3.823 2.060 ( -2.704 4.511 -3.324) 6.222 2.172 ( -2.153 -2.572 -0.675) 3.421 2.216 ( -1.725 2.615 1.361) 3.415 2.528 ( -3.361 -1.486 -0.698) 3.740 2.644 ( -8.371 -0.055 0.049) 8.371 2.757 ( 1.110 -0.221 1.319) 1.738 2.839 ( -11.326 3.363 -1.337) 11.890 3.736 ( -3.540 -2.574 -1.351) 4.581 3.950 ( 11.792 1.362 1.864) 12.015 5.236 ( 14.036 -10.422 0.128) 17.483 5.599 ( -10.234 -9.612 -5.816) 15.197 5.699 ( -4.909 8.731 7.083) 12.267 6.289 ( 27.654 5.097 -0.570) 28.125 6.693 ( 0.980 2.119 -0.030) 2.335 8.990 ( -0.769 -15.996 0.960) 16.043 10.632 ( 0.011 3.678 -2.131) 4.251 11.383 ( -10.098 5.766 1.118) 11.682 12.006 ( -7.639 3.883 0.014) 8.569======================= Grid point 14 (10/84) =======================q-point: (-0.65 -0.02 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( 4.797 -5.267 -1.700) 7.325 1.830 ( 1.732 -4.681 -3.077) 5.864 1.978 ( 1.024 2.000 0.600) 2.326 2.035 ( -4.778 1.762 1.604) 5.339 2.103 ( 0.798 -2.029 2.694) 3.466 2.204 ( -0.619 -0.535 -0.957) 1.259 2.407 ( -3.798 -0.045 -0.594) 3.845 2.493 ( -12.984 5.480 -0.817) 14.117 2.578 ( -3.119 2.464 -0.763) 4.048 3.084 ( 9.314 4.195 -1.764) 10.366 3.476 ( -8.873 -5.500 2.757) 10.797 4.366 ( 16.711 8.287 -2.017) 18.762 4.916 ( -10.401 -17.351 -5.597) 20.990 5.445 ( 14.354 -13.602 6.916) 20.950 5.770 ( -9.805 11.634 5.116) 16.052 6.641 ( -2.937 5.370 -4.558) 7.632 7.060 ( 26.253 -1.024 0.469) 26.277 8.538 ( 8.628 -29.450 2.366) 30.779 10.702 ( -1.997 4.301 -3.057) 5.642 11.318 ( -10.392 8.050 0.247) 13.147 11.985 ( -12.202 12.897 0.461) 17.760======================= Grid point 19 (11/84) =======================q-point: ( 0.35 -0.02 -0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( -13.615 2.326 5.504) 14.869 1.386 ( -12.723 7.174 4.399) 15.254 1.838 ( 0.140 1.661 -1.611) 2.318 2.007 ( -2.783 1.756 -1.292) 3.535 2.053 ( -13.215 1.384 5.357) 14.327 2.375 ( 8.430 -1.794 -2.376) 8.940 2.556 ( 2.445 6.853 -0.369) 7.285 2.679 ( 4.351 2.013 -0.450) 4.815 2.904 ( 0.083 -13.791 -2.715) 14.056 3.152 ( -3.119 -14.396 2.033) 14.869 3.549 ( -4.668 8.950 -4.208) 10.936 3.745 ( -3.359 13.626 0.682) 14.051 4.384 ( -21.135 8.037 -8.926) 24.310 4.828 ( -20.298 -3.417 8.512) 22.274 6.086 ( 7.903 18.505 -0.582) 20.130 6.405 ( 7.209 -2.534 -5.845) 9.620 6.820 ( 4.966 -3.350 7.350) 9.482 7.942 ( -30.765 -0.557 -8.167) 31.835 10.803 ( 8.848 -2.172 9.267) 12.995 11.952 ( 3.012 -12.852 -0.604) 13.214 12.484 ( 14.836 3.145 -4.637) 15.859======================= Grid point 20 (12/84) =======================q-point: ( 0.35 -0.02 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( -8.385 8.385 10.590) 15.899 1.339 ( -9.943 9.943 5.690) 15.170 1.842 ( -4.449 4.449 -0.209) 6.295 1.912 ( -6.379 6.379 6.396) 11.059 2.009 ( -3.359 3.359 -4.086) 6.266 2.487 ( 7.343 -7.343 -4.993) 11.522 2.613 ( 3.159 -3.159 -6.254) 7.686 2.755 ( 4.524 -4.524 -1.015) 6.478 2.812 ( -3.557 3.557 2.398) 5.573 2.966 ( 4.676 -4.676 3.906) 7.681 3.454 ( -5.028 5.028 -11.149) 13.224 4.005 ( -13.065 13.065 3.276) 18.765 4.268 ( -8.690 8.690 0.730) 12.311 4.456 ( -15.826 15.826 1.988) 22.469 6.440 ( 6.131 -6.131 -3.249) 9.260 6.499 ( -9.029 9.029 -0.808) 12.795 6.822 ( 4.943 -4.943 7.549) 10.289 7.529 ( -13.774 13.774 -12.443) 23.115 10.883 ( 7.056 -7.056 11.931) 15.554 11.821 ( 7.214 -7.214 -0.125) 10.203 12.681 ( 6.936 -6.936 -6.068) 11.535======================= Grid point 22 (13/84) =======================q-point: (-0.30 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -0.000 -15.296 -5.402) 16.221 1.293 ( -0.000 -14.754 -4.094) 15.312 1.820 ( 0.000 0.950 2.730) 2.891 1.990 ( 0.000 -2.225 1.418) 2.639 2.039 ( -0.000 -16.191 -7.200) 17.719 2.398 ( 0.000 8.368 2.048) 8.615 2.454 ( -0.000 2.076 -1.372) 2.489 2.675 ( 0.000 5.367 1.627) 5.608 3.155 ( 0.000 -1.059 1.736) 2.034 3.297 ( 0.000 -0.478 2.843) 2.883 3.440 ( -0.000 -3.033 -0.725) 3.118 3.505 ( -0.000 -10.765 -0.961) 10.808 4.320 ( 0.000 -21.231 12.980) 24.885 4.880 ( -0.000 -19.762 -9.193) 21.796 5.870 ( 0.000 8.259 0.312) 8.265 6.433 ( 0.000 7.459 4.907) 8.928 6.855 ( -0.000 4.946 -7.015) 8.583 7.950 ( -0.000 -31.573 8.266) 32.637 10.826 ( -0.000 9.897 -9.984) 14.058 12.128 ( 0.000 0.066 0.012) 0.067 12.409 ( 0.000 17.475 6.100) 18.509======================= Grid point 23 (14/84) =======================q-point: (-0.30 -0.03 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.051 ( 4.708 -11.464 -13.402) 18.254 1.118 ( 11.539 -13.439 -6.709) 18.941 1.695 ( 6.216 -18.992 -8.727) 21.806 1.860 ( 1.659 -0.071 0.694) 1.799 1.954 ( 1.627 -3.095 3.476) 4.931 2.558 ( 0.458 8.284 3.822) 9.135 2.613 ( 5.984 4.086 2.468) 7.655 2.757 ( -2.001 3.268 1.182) 4.010 2.908 ( -11.695 0.453 3.333) 12.169 3.102 ( -8.335 -1.542 -2.514) 8.842 3.385 ( 3.580 -10.498 8.998) 14.283 3.653 ( 18.155 -10.263 -0.182) 20.856 4.010 ( 11.733 -11.104 4.999) 16.910 4.404 ( -4.133 -20.437 -7.066) 22.015 6.217 ( 15.616 4.559 1.025) 16.301 6.544 ( -3.653 6.518 1.968) 7.727 6.908 ( -3.185 2.843 -6.623) 7.880 7.376 ( 3.072 -24.183 13.607) 27.918 11.012 ( -5.057 11.728 -16.067) 20.525 11.996 ( -9.705 1.944 0.190) 9.900 12.732 ( 1.659 8.629 9.155) 12.690======================= Grid point 26 (15/84) =======================q-point: (-0.30 -0.03 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 11.468 1.219 -0.290) 11.536 1.630 ( 11.931 2.668 -1.509) 12.318 1.835 ( 0.091 3.105 0.435) 3.137 2.041 ( 0.448 1.761 0.623) 1.921 2.223 ( -6.022 -1.748 -0.497) 6.290 2.257 ( 5.646 -2.227 -3.792) 7.156 2.519 ( -0.979 7.628 -0.344) 7.698 2.596 ( -3.188 2.985 0.730) 4.428 2.902 ( -0.165 -14.318 1.708) 14.421 3.216 ( 2.913 -18.846 -1.231) 19.109 3.572 ( -0.982 14.969 1.240) 15.053 3.846 ( 5.395 4.492 1.231) 7.127 4.769 ( 15.881 9.215 7.356) 19.779 5.202 ( 16.748 -2.956 -10.106) 19.783 5.915 ( -8.497 18.391 -0.015) 20.259 6.246 ( -8.841 -2.750 10.090) 13.694 6.729 ( -3.548 -2.858 -6.989) 8.343 8.574 ( 29.966 -1.575 3.817) 30.249 10.658 ( -5.377 -0.564 -4.361) 6.946 11.829 ( -10.577 -12.502 1.385) 16.434 12.207 ( -9.921 2.544 1.074) 10.298======================= Grid point 27 (16/84) =======================q-point: (-0.30 -0.03 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 4.649 1.554 0.713) 4.953 1.835 ( 3.804 3.214 -1.614) 5.235 1.939 ( 4.138 -0.308 0.740) 4.215 2.009 ( -6.095 1.750 -0.883) 6.402 2.153 ( 1.649 -0.335 0.016) 1.683 2.233 ( -1.214 -2.286 -0.277) 2.603 2.541 ( -0.007 -2.666 1.838) 3.239 2.646 ( -0.174 -9.852 -0.018) 9.853 2.769 ( 0.047 11.810 -0.788) 11.836 2.802 ( -0.782 -22.061 -1.111) 22.103 3.755 ( 0.471 -1.974 3.054) 3.666 3.952 ( -1.197 9.734 -1.939) 9.997 5.251 ( 11.053 6.542 1.342) 12.914 5.450 ( 7.368 1.295 -6.521) 9.924 5.885 ( -11.452 -7.703 8.275) 16.092 6.266 ( -3.581 24.425 -1.531) 24.734 6.672 ( -0.040 3.240 -1.681) 3.650 9.013 ( 13.600 -0.968 0.913) 13.665 10.600 ( -0.474 0.439 -0.469) 0.799 11.395 ( -6.833 -10.624 -0.091) 12.631 12.006 ( -4.087 -7.749 -0.022) 8.761======================= Grid point 28 (17/84) =======================q-point: ( 0.70 -0.03 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( -3.896 2.816 1.095) 4.931 1.920 ( 2.038 -0.798 -0.845) 2.346 1.931 ( -4.006 0.196 1.561) 4.304 1.982 ( 3.714 -2.210 -1.906) 4.724 2.147 ( -1.908 -1.667 -0.537) 2.590 2.204 ( 0.331 0.686 -0.414) 0.867 2.376 ( 2.426 -15.943 0.661) 16.140 2.467 ( -1.364 -3.375 1.690) 4.014 2.526 ( 2.156 -4.622 0.354) 5.112 3.008 ( 2.730 8.697 -0.282) 9.120 3.562 ( -2.816 -10.856 -0.021) 11.216 4.240 ( 3.724 14.637 0.157) 15.104 5.238 ( -13.101 -13.377 5.547) 19.528 5.460 ( 10.301 -5.321 -1.911) 11.751 5.730 ( -6.806 9.620 -7.658) 14.054 6.539 ( 4.438 -0.364 3.182) 5.473 7.056 ( 0.388 30.054 -0.225) 30.057 9.032 ( -15.473 6.150 -0.710) 16.666 10.633 ( 2.378 0.163 1.432) 2.781 11.172 ( 5.070 -10.220 -0.592) 11.424 11.781 ( 5.824 -14.686 0.118) 15.799======================= Grid point 29 (18/84) =======================q-point: ( 0.70 -0.03 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.813 ( -3.947 3.947 1.804) 5.866 1.834 ( 0.361 -0.361 -0.770) 0.924 1.932 ( 2.918 -2.918 -0.467) 4.152 2.005 ( 1.041 -1.041 0.935) 1.745 2.072 ( 3.580 -3.580 -3.379) 6.087 2.214 ( -1.215 1.215 0.650) 1.837 2.305 ( 4.026 -4.026 0.029) 5.694 2.384 ( -0.245 0.245 3.067) 3.087 2.517 ( 3.182 -3.182 0.176) 4.504 3.211 ( -1.170 1.170 4.304) 4.611 3.322 ( 3.767 -3.767 -4.965) 7.282 4.677 ( -1.934 1.934 6.925) 7.446 4.699 ( -2.423 2.423 -0.882) 3.538 5.506 ( 10.082 -10.082 -2.542) 14.483 5.766 ( -10.473 10.473 -9.143) 17.406 6.573 ( 3.313 -3.313 5.119) 6.940 7.454 ( -11.583 11.583 -0.042) 16.381 8.858 ( -22.090 22.090 -1.317) 31.268 10.666 ( 1.565 -1.565 1.722) 2.804 11.129 ( 8.281 -8.281 -0.056) 11.711 11.688 ( 15.958 -15.958 0.165) 22.568======================= Grid point 33 (19/84) =======================q-point: ( 0.05 -0.05 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.401 ( 0.000 19.964 -0.000) 19.964 0.457 ( 0.000 22.019 -0.000) 22.019 0.830 ( 0.000 37.692 -0.000) 37.692 1.897 ( -0.000 -0.549 0.000) 0.549 1.923 ( 0.000 1.891 -0.000) 1.891 2.483 ( -0.000 -0.519 0.000) 0.519 2.910 ( -0.000 -3.706 0.000) 3.706 2.944 ( -0.000 -13.811 0.000) 13.811 3.147 ( 0.000 4.791 -0.000) 4.791 3.152 ( 0.000 0.408 -0.000) 0.408 3.158 ( 0.000 5.545 -0.000) 5.545 3.410 ( 0.000 0.669 -0.000) 0.669 3.801 ( 0.000 16.090 -0.000) 16.090 3.853 ( 0.000 13.559 -0.000) 13.559 6.127 ( -0.000 -3.459 0.000) 3.459 6.746 ( -0.000 -7.358 0.000) 7.358 6.911 ( -0.000 -2.118 0.000) 2.118 7.200 ( 0.000 14.437 -0.000) 14.437 10.903 ( -0.000 -3.228 0.000) 3.228 12.130 ( -0.000 -0.029 0.000) 0.029 13.031 ( -0.000 -6.835 0.000) 6.835======================= Grid point 34 (20/84) =======================q-point: ( 0.05 -0.05 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( 5.971 17.399 -0.000) 18.395 1.037 ( 11.952 15.309 -0.000) 19.422 1.582 ( 9.138 22.470 -0.000) 24.257 1.875 ( -0.388 -0.865 0.000) 0.948 1.997 ( 2.428 2.651 -0.000) 3.595 2.593 ( 10.144 -1.385 0.000) 10.238 2.651 ( -1.780 -12.837 0.000) 12.960 2.789 ( -2.629 -4.412 0.000) 5.136 2.946 ( -12.953 -0.576 -0.000) 12.966 3.068 ( -9.290 1.853 -0.000) 9.473 3.531 ( 9.671 9.498 0.000) 13.554 3.646 ( 16.189 0.221 0.000) 16.190 4.168 ( 1.181 22.148 -0.000) 22.180 4.186 ( 0.743 19.013 -0.000) 19.027 6.229 ( 15.612 -4.666 0.000) 16.294 6.586 ( -2.975 -3.600 0.000) 4.671 6.809 ( -3.515 -5.175 0.000) 6.255 7.574 ( 2.220 19.211 -0.000) 19.339 10.790 ( -2.325 -4.897 0.000) 5.421 11.998 ( -9.687 -1.836 -0.000) 9.860 12.847 ( -0.253 -12.351 0.000) 12.354======================= Grid point 35 (21/84) =======================q-point: ( 0.05 -0.05 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.308 ( 5.428 14.289 -0.000) 15.285 1.480 ( 6.896 9.727 -0.000) 11.924 1.867 ( 0.790 0.130 0.000) 0.800 2.036 ( 3.903 9.167 -0.000) 9.964 2.113 ( 3.786 2.140 0.000) 4.349 2.373 ( -2.722 -9.647 0.000) 10.024 2.642 ( -0.905 -3.137 0.000) 3.265 2.679 ( -10.952 -1.849 -0.000) 11.107 2.796 ( 4.404 -1.310 0.000) 4.595 2.837 ( -8.301 -2.438 -0.000) 8.652 3.731 ( -3.425 4.749 -0.000) 5.855 3.976 ( 16.301 -1.165 0.000) 16.343 4.553 ( -2.037 17.751 -0.000) 17.868 4.864 ( 19.346 21.054 -0.000) 28.593 6.405 ( 5.784 -5.361 0.000) 7.887 6.529 ( -9.259 -10.203 0.000) 13.778 6.627 ( 14.282 2.169 0.000) 14.446 8.054 ( 2.385 23.743 -0.000) 23.863 10.653 ( -1.897 -3.364 0.000) 3.862 11.698 ( -11.958 -5.570 -0.000) 13.192 12.502 ( -6.246 -15.206 0.000) 16.439======================= Grid point 36 (22/84) =======================q-point: ( 0.05 -0.05 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( 3.744 9.831 -0.000) 10.519 1.728 ( 2.922 5.511 -0.000) 6.237 1.913 ( 1.864 1.072 0.000) 2.150 2.145 ( -1.620 -6.196 0.000) 6.405 2.160 ( -0.103 1.895 -0.000) 1.897 2.235 ( 3.482 -0.457 0.000) 3.512 2.427 ( -15.960 -6.017 -0.000) 17.056 2.437 ( -9.120 -0.821 -0.000) 9.156 2.596 ( -0.335 -1.235 0.000) 1.280 2.954 ( 6.320 -0.616 0.000) 6.350 3.644 ( -8.379 -0.525 -0.000) 8.395 4.242 ( 14.096 -2.608 0.000) 14.335 4.798 ( -6.256 14.594 -0.000) 15.878 5.578 ( 15.992 10.351 0.000) 19.049 6.032 ( -14.023 -14.508 0.000) 20.177 6.415 ( 1.813 1.021 0.000) 2.081 7.079 ( 24.247 1.358 0.000) 24.285 8.640 ( 6.940 24.766 -0.000) 25.720 10.598 ( 0.031 -0.291 0.000) 0.293 11.321 ( -10.919 -7.802 -0.000) 13.420 11.995 ( -13.417 -14.687 0.000) 19.893======================= Grid point 37 (23/84) =======================q-point: ( 0.05 -0.05 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( -3.418 0.635 -0.000) 3.477 1.825 ( -2.768 2.275 -0.000) 3.583 1.962 ( 3.075 -0.996 0.000) 3.233 2.017 ( -9.966 -3.766 -0.000) 10.654 2.017 ( -0.967 -2.177 0.000) 2.382 2.202 ( 0.714 1.761 -0.000) 1.900 2.244 ( 0.538 -0.889 0.000) 1.039 2.374 ( -1.515 3.398 -0.000) 3.721 2.542 ( -1.163 -2.498 0.000) 2.756 3.046 ( 2.228 1.460 0.000) 2.664 3.420 ( -8.377 -3.052 -0.000) 8.916 4.475 ( 12.658 -0.021 0.000) 12.658 4.893 ( -9.274 10.143 -0.000) 13.743 5.451 ( -13.135 -13.204 0.000) 18.625 5.893 ( 7.370 -0.456 0.000) 7.385 6.513 ( 1.770 3.455 -0.000) 3.882 7.577 ( 18.679 2.066 0.000) 18.792 9.300 ( 18.245 13.065 0.000) 22.440 10.620 ( 0.612 1.087 -0.000) 1.248 10.989 ( -7.103 -5.522 -0.000) 8.997 11.405 ( -21.026 -7.358 -0.000) 22.277======================= Grid point 38 (24/84) =======================q-point: ( 0.05 0.95 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.707 ( -1.389 1.389 -0.000) 1.965 1.737 ( -4.564 4.564 -0.000) 6.454 1.940 ( -1.328 1.328 -0.000) 1.877 1.948 ( 1.699 -1.699 0.000) 2.402 2.031 ( 0.562 -0.562 0.000) 0.795 2.244 ( -0.082 0.082 -0.000) 0.115 2.252 ( 0.072 -0.072 0.000) 0.103 2.400 ( -1.606 1.606 -0.000) 2.271 2.489 ( 0.919 -0.919 0.000) 1.300 3.098 ( -2.986 2.986 -0.000) 4.223 3.275 ( -0.086 0.086 -0.000) 0.121 4.753 ( 0.801 -0.801 0.000) 1.133 4.780 ( 0.264 -0.264 0.000) 0.373 5.139 ( -5.149 5.149 -0.000) 7.281 5.951 ( 3.876 -3.876 0.000) 5.481 6.572 ( -0.615 0.615 -0.000) 0.870 7.805 ( 4.928 -4.928 0.000) 6.969 9.698 ( 16.940 -16.940 0.000) 23.956 10.641 ( -0.376 0.376 -0.000) 0.531 10.864 ( -3.848 3.848 -0.000) 5.441 11.030 ( -14.477 14.477 -0.000) 20.474======================= Grid point 47 (25/84) =======================q-point: ( 0.39 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.718 ( 0.000 5.254 0.220) 5.258 1.770 ( -0.000 -1.523 -0.020) 1.523 1.909 ( -0.000 10.213 -5.292) 11.503 1.978 ( 0.000 -3.230 3.761) 4.958 2.181 ( 0.000 0.783 1.852) 2.011 2.298 ( -0.000 -3.423 0.013) 3.423 2.373 ( -0.000 -1.011 0.247) 1.041 2.596 ( 0.000 2.260 0.589) 2.335 3.179 ( -0.000 -0.047 -0.398) 0.400 3.239 ( -0.000 -1.573 -0.839) 1.783 3.547 ( 0.000 1.111 0.089) 1.115 3.872 ( 0.000 4.354 0.209) 4.359 4.837 ( -0.000 1.475 -3.312) 3.626 5.560 ( 0.000 15.061 9.979) 18.067 5.583 ( -0.000 -3.487 -0.114) 3.489 6.082 ( -0.000 -11.208 -12.231) 16.590 6.717 ( 0.000 -0.286 5.337) 5.345 9.072 ( 0.000 13.901 -0.996) 13.937 10.591 ( 0.000 -0.986 0.516) 1.113 11.656 ( -0.000 -11.770 -0.390) 11.777 12.126 ( -0.000 -0.026 -0.006) 0.026======================= Grid point 48 (26/84) =======================q-point: (-0.61 -0.06 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.736 ( 0.844 -4.640 0.296) 4.725 1.783 ( 2.683 -3.097 0.213) 4.103 1.828 ( 3.190 -3.939 3.217) 6.003 2.086 ( -0.509 2.208 -5.126) 5.604 2.213 ( -1.439 -2.073 -0.745) 2.631 2.262 ( -2.174 7.158 0.055) 7.481 2.513 ( 11.579 1.520 0.224) 11.680 2.587 ( -2.302 -1.120 -0.552) 2.619 2.877 ( -13.886 -1.117 0.866) 13.958 3.272 ( -20.614 -0.385 -0.556) 20.625 3.544 ( 16.045 0.599 -0.313) 16.060 3.904 ( -0.553 -3.488 1.188) 3.726 4.919 ( 14.401 -9.965 2.625) 17.708 5.728 ( -1.016 -10.701 -2.914) 11.137 5.785 ( 15.226 2.545 -1.309) 15.493 5.837 ( -4.910 10.747 1.383) 11.897 6.725 ( -2.106 3.248 1.351) 4.100 9.023 ( -1.857 -16.485 1.136) 16.628 10.632 ( -0.065 4.789 -2.702) 5.499 11.557 ( -6.558 7.580 1.700) 10.166 12.104 ( -2.507 1.485 0.038) 2.914======================= Grid point 49 (27/84) =======================q-point: (-0.61 -0.06 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.632 ( 3.493 -6.992 -1.185) 7.905 1.764 ( 4.353 -5.185 -2.849) 7.345 1.906 ( 4.995 -0.251 1.427) 5.201 2.073 ( 1.644 -3.458 0.034) 3.829 2.156 ( -4.713 2.070 0.644) 5.188 2.258 ( -5.371 0.412 -2.440) 5.913 2.494 ( -4.322 -1.239 1.180) 4.648 2.647 ( -5.121 0.473 -0.026) 5.143 2.774 ( -2.098 1.829 0.517) 2.831 2.916 ( -4.239 3.993 -1.994) 6.156 3.636 ( -5.852 -7.456 1.283) 9.565 4.018 ( 17.135 5.231 0.271) 17.918 4.939 ( 12.877 -17.744 0.136) 21.924 5.275 ( -3.046 -18.564 -0.541) 18.820 5.962 ( -8.408 13.049 3.578) 15.930 6.420 ( 27.992 6.706 -0.022) 28.784 6.758 ( -2.140 4.327 -1.833) 5.163 8.465 ( 0.194 -32.650 3.047) 32.792 10.745 ( -2.157 7.429 -4.561) 8.980 11.545 ( -11.823 8.158 1.166) 14.412 12.158 ( -4.694 10.583 1.085) 11.628======================= Grid point 50 (28/84) =======================q-point: (-0.61 -0.06 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.609 ( 5.372 -5.372 -3.403) 8.325 1.744 ( 4.106 -4.106 -4.856) 7.569 1.970 ( 2.812 -2.812 -1.754) 4.347 2.035 ( 2.401 -2.401 5.286) 6.283 2.122 ( -4.878 4.878 3.328) 7.660 2.190 ( 0.430 -0.430 -3.007) 3.068 2.420 ( -1.632 1.632 1.648) 2.837 2.622 ( -2.059 2.059 -0.705) 2.996 2.652 ( -9.617 9.617 -1.094) 13.645 3.119 ( 3.294 -3.294 -4.211) 6.279 3.385 ( 1.079 -1.079 6.225) 6.410 4.540 ( 5.778 -5.778 -9.032) 12.179 4.552 ( 4.984 -4.984 0.382) 7.059 5.105 ( 18.470 -18.470 8.272) 27.400 6.008 ( -11.104 11.104 3.273) 16.041 6.751 ( -5.341 5.341 -4.551) 8.818 6.941 ( 12.896 -12.896 0.271) 18.240 8.000 ( 19.916 -19.916 4.871) 28.584 10.805 ( -5.821 5.821 -5.086) 9.677 11.487 ( -8.881 8.881 -0.010) 12.560 12.237 ( -10.684 10.684 1.943) 15.234======================= Grid point 55 (29/84) =======================q-point: ( 0.39 -0.06 -0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.382 ( -10.832 5.213 5.654) 13.284 1.529 ( -8.977 6.441 4.116) 11.790 1.878 ( -1.037 2.009 0.749) 2.382 2.062 ( -3.493 3.542 -0.864) 5.049 2.092 ( -6.942 2.277 1.431) 7.445 2.319 ( 8.053 -3.908 -3.741) 9.702 2.570 ( 1.569 -3.896 -4.498) 6.154 2.686 ( 2.451 -6.664 -0.418) 7.112 2.811 ( 2.051 -0.382 0.893) 2.269 2.903 ( 2.613 -2.432 4.723) 5.920 3.589 ( -7.261 -2.253 -8.325) 11.274 4.066 ( 2.848 16.892 4.528) 17.719 4.558 ( -18.474 2.490 0.155) 18.642 4.873 ( -21.014 12.863 0.413) 24.642 6.291 ( 8.405 -5.182 -5.760) 11.431 6.543 ( 4.163 19.694 -0.418) 20.134 6.736 ( 2.966 -3.411 6.987) 8.322 7.954 ( -27.080 2.937 -7.727) 28.314 10.746 ( 6.162 -3.284 7.406) 10.179 11.695 ( 5.687 -11.750 -0.237) 13.056 12.466 ( 13.585 -5.248 -3.080) 14.886======================= Grid point 58 (30/84) =======================q-point: (-0.26 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.967 ( -0.000 -17.214 -7.026) 18.592 1.003 ( -0.000 -12.682 -14.191) 19.032 1.634 ( -0.000 -23.642 -12.134) 26.574 1.836 ( 0.000 0.592 3.808) 3.854 1.942 ( 0.000 -2.512 2.252) 3.373 2.489 ( -0.000 1.383 -1.838) 2.300 2.586 ( 0.000 10.016 6.682) 12.041 2.783 ( 0.000 5.306 1.825) 5.611 3.131 ( 0.000 -1.336 2.347) 2.701 3.234 ( 0.000 -5.599 4.513) 7.191 3.308 ( -0.000 -8.194 -1.471) 8.325 3.368 ( -0.000 -6.721 0.633) 6.751 3.898 ( 0.000 -17.037 11.453) 20.529 4.467 ( -0.000 -19.799 -6.739) 20.915 6.022 ( 0.000 6.456 0.296) 6.463 6.582 ( 0.000 7.219 1.604) 7.395 6.941 ( -0.000 2.418 -6.403) 6.844 7.351 ( 0.000 -26.861 13.465) 30.047 11.066 ( -0.000 14.219 -17.675) 22.684 12.129 ( 0.000 0.058 0.004) 0.058 12.684 ( 0.000 8.992 10.863) 14.102======================= Grid point 59 (31/84) =======================q-point: (-0.26 -0.08 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( 9.175 -9.175 -17.378) 21.688 0.845 ( 13.900 -13.900 -9.790) 21.960 1.300 ( 16.569 -16.569 -18.559) 29.892 1.869 ( 0.041 -0.041 1.991) 1.992 1.893 ( 2.179 -2.179 4.644) 5.573 2.593 ( 3.220 -3.220 -1.506) 4.797 2.728 ( -1.326 1.326 9.224) 9.413 2.861 ( -7.922 7.922 3.141) 11.636 2.933 ( -3.172 3.172 3.997) 6.009 3.102 ( -1.840 1.840 -2.513) 3.617 3.167 ( 8.774 -8.774 12.507) 17.617 3.366 ( 12.879 -12.879 -0.119) 18.213 3.886 ( 9.633 -9.633 -0.784) 13.645 4.119 ( 2.163 -2.163 -4.204) 5.199 6.236 ( 4.005 -4.005 0.638) 5.700 6.655 ( -3.673 3.673 1.227) 5.338 6.819 ( 11.866 -11.866 14.092) 21.913 7.095 ( 1.545 -1.545 -2.482) 3.307 11.275 ( -13.712 13.712 -23.485) 30.456 12.050 ( -3.942 3.942 0.071) 5.575 12.802 ( 2.114 -2.114 14.748) 15.048======================= Grid point 62 (32/84) =======================q-point: (-0.26 -0.08 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.606 ( 10.593 2.336 -0.771) 10.875 1.700 ( 7.884 3.578 -2.786) 9.095 1.899 ( 1.057 2.847 -1.627) 3.446 2.095 ( -0.146 3.400 1.758) 3.830 2.176 ( -5.368 -2.948 0.946) 6.197 2.211 ( 3.567 -1.959 -1.437) 4.316 2.546 ( -0.749 -2.681 3.144) 4.200 2.654 ( -0.792 -8.828 0.274) 8.868 2.774 ( -1.137 -0.747 -0.354) 1.405 2.847 ( -2.755 -6.397 -3.635) 7.857 3.710 ( 4.182 -3.680 5.195) 7.617 3.997 ( -3.192 13.768 -2.556) 14.362 4.934 ( 17.954 0.279 -0.591) 17.965 5.240 ( 14.555 11.487 -2.068) 18.657 6.102 ( -10.118 -6.235 8.437) 14.575 6.402 ( -8.252 19.548 -2.137) 21.325 6.691 ( -1.695 3.043 -3.704) 5.084 8.546 ( 29.101 -0.413 3.524) 29.317 10.644 ( -3.750 -0.744 -3.639) 5.278 11.565 ( -7.801 -12.978 0.491) 15.150 12.181 ( -12.836 -5.314 0.813) 13.917======================= Grid point 63 (33/84) =======================q-point: (-0.26 -0.08 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( 4.695 1.713 0.291) 5.006 1.883 ( 5.849 0.457 -2.350) 6.320 1.928 ( -2.449 -0.164 -0.759) 2.569 2.015 ( -3.799 -1.109 1.082) 4.103 2.164 ( -0.028 0.140 0.969) 0.979 2.209 ( -0.335 0.491 0.073) 0.599 2.358 ( -1.110 -16.983 -0.605) 17.030 2.455 ( 1.427 -6.541 0.253) 6.699 2.537 ( -2.203 -2.491 1.468) 3.635 2.984 ( -0.339 8.157 -2.160) 8.445 3.590 ( -0.099 -10.638 2.263) 10.876 4.222 ( -1.818 14.043 -1.363) 14.226 5.136 ( 14.716 -11.111 -3.135) 18.704 5.549 ( -10.032 -3.243 5.685) 11.978 5.813 ( -1.562 5.920 -1.115) 6.223 6.480 ( 0.864 0.276 -1.319) 1.601 7.063 ( -1.007 29.446 0.349) 29.465 9.050 ( 13.603 5.834 0.758) 14.821 10.611 ( -0.094 0.621 -0.426) 0.759 11.176 ( -5.373 -10.465 -0.244) 11.766 11.778 ( -5.684 -14.894 -0.158) 15.942======================= Grid point 64 (34/84) =======================q-point: ( 0.74 -0.08 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.828 ( -0.361 -3.971 -3.551) 5.339 1.861 ( 1.388 -2.238 0.921) 2.790 1.896 ( -1.294 -2.813 1.749) 3.556 1.980 ( 0.587 -1.029 0.316) 1.226 2.016 ( 1.611 -4.872 -0.343) 5.143 2.240 ( -1.002 2.412 -0.149) 2.616 2.257 ( 1.503 0.970 -1.056) 2.078 2.415 ( -0.699 -2.088 2.487) 3.322 2.456 ( 1.437 -2.542 0.976) 3.078 3.139 ( 3.968 4.262 -0.810) 5.879 3.344 ( -2.267 -9.770 0.223) 10.032 4.523 ( 4.971 13.227 0.929) 14.161 4.951 ( -8.913 -12.986 2.404) 15.933 5.303 ( 7.121 -9.148 -1.054) 11.641 5.942 ( -6.011 9.236 -7.711) 13.450 6.511 ( 2.754 -1.497 4.873) 5.794 7.576 ( -2.168 18.804 -0.032) 18.929 9.283 ( -14.776 18.866 -0.391) 23.967 10.638 ( 1.202 0.207 0.738) 1.426 10.987 ( 4.898 -7.660 -0.342) 9.098 11.418 ( 8.342 -20.573 0.316) 22.202======================= Grid point 69 (35/84) =======================q-point: ( 0.09 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.809 ( 0.000 20.313 -0.000) 20.313 0.881 ( 0.000 19.672 -0.000) 19.672 1.488 ( 0.000 27.131 -0.000) 27.131 1.880 ( -0.000 -1.134 0.000) 1.134 1.970 ( 0.000 2.542 -0.000) 2.542 2.467 ( -0.000 -1.150 0.000) 1.150 2.667 ( -0.000 -13.127 0.000) 13.127 2.817 ( -0.000 -5.213 0.000) 5.213 3.163 ( 0.000 0.668 -0.000) 0.668 3.287 ( 0.000 8.855 -0.000) 8.855 3.289 ( 0.000 6.670 -0.000) 6.670 3.395 ( -0.000 -1.598 0.000) 1.598 4.181 ( 0.000 20.513 -0.000) 20.513 4.220 ( 0.000 21.075 -0.000) 21.075 6.025 ( -0.000 -6.438 0.000) 6.438 6.618 ( -0.000 -5.205 0.000) 5.205 6.845 ( -0.000 -4.518 0.000) 4.518 7.558 ( 0.000 21.182 -0.000) 21.182 10.814 ( -0.000 -5.343 0.000) 5.343 12.129 ( -0.000 -0.052 0.000) 0.052 12.823 ( -0.000 -13.724 0.000) 13.724======================= Grid point 70 (36/84) =======================q-point: ( 0.09 -0.09 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 1.880 18.571 -0.000) 18.665 1.333 ( 7.153 13.628 -0.000) 15.391 1.855 ( 0.380 -1.060 0.000) 1.126 1.966 ( 2.625 15.431 -0.000) 15.652 2.045 ( 2.613 1.856 0.000) 3.205 2.410 ( -1.068 -10.898 0.000) 10.950 2.551 ( 9.629 -2.320 0.000) 9.905 2.697 ( -0.460 -4.599 0.000) 4.622 2.935 ( -13.988 -0.582 -0.000) 14.000 3.127 ( -15.594 3.616 -0.000) 16.008 3.630 ( 17.227 -1.510 0.000) 17.293 3.713 ( 7.419 8.319 -0.000) 11.147 4.594 ( -1.582 20.775 -0.000) 20.836 4.612 ( 3.455 19.718 -0.000) 20.018 6.092 ( 18.111 -8.291 0.000) 19.918 6.537 ( -0.115 -1.170 0.000) 1.176 6.674 ( -4.934 -8.223 0.000) 9.590 8.048 ( -0.702 27.070 -0.000) 27.079 10.687 ( -1.307 -4.861 0.000) 5.033 11.958 ( -12.883 -2.674 -0.000) 13.157 12.540 ( 2.226 -17.252 0.000) 17.395======================= Grid point 71 (37/84) =======================q-point: ( 0.09 -0.09 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.602 ( 1.043 14.066 -0.000) 14.105 1.659 ( 3.900 7.748 -0.000) 8.674 1.875 ( 1.902 0.755 0.000) 2.047 2.123 ( 3.486 -2.738 0.000) 4.433 2.175 ( -1.241 4.423 -0.000) 4.594 2.207 ( -0.681 -5.177 0.000) 5.222 2.596 ( 0.324 -1.541 0.000) 1.575 2.653 ( -12.042 -0.850 -0.000) 12.072 2.765 ( 7.243 -1.197 0.000) 7.341 2.797 ( -15.609 -1.381 -0.000) 15.670 3.810 ( -6.873 2.674 -0.000) 7.375 3.932 ( 16.270 -2.555 0.000) 16.470 4.924 ( -5.533 18.360 -0.000) 19.175 5.213 ( 18.560 12.707 0.000) 22.493 6.292 ( -11.306 -13.150 0.000) 17.342 6.297 ( 14.037 -4.916 0.000) 14.873 6.639 ( 13.066 -0.133 0.000) 13.067 8.591 ( -0.646 26.978 -0.000) 26.986 10.601 ( -0.299 -1.523 0.000) 1.552 11.569 ( -13.358 -7.851 -0.000) 15.495 12.190 ( -5.638 -13.831 0.000) 14.936======================= Grid point 72 (38/84) =======================q-point: ( 0.09 -0.09 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( -0.465 7.208 -0.000) 7.223 1.831 ( 1.306 4.686 -0.000) 4.865 1.913 ( 0.607 -1.802 0.000) 1.901 2.028 ( 0.151 -4.573 0.000) 4.575 2.177 ( -1.522 -0.581 -0.000) 1.629 2.209 ( 2.342 -1.572 0.000) 2.821 2.353 ( -18.808 -0.966 -0.000) 18.833 2.462 ( -6.925 2.688 -0.000) 7.428 2.561 ( -0.773 -2.270 0.000) 2.398 2.950 ( 7.369 0.778 0.000) 7.410 3.625 ( -11.004 -1.627 -0.000) 11.124 4.200 ( 14.453 -0.660 0.000) 14.468 5.101 ( -10.401 14.835 -0.000) 18.118 5.677 ( 13.821 -0.543 0.000) 13.831 5.727 ( -13.933 -15.465 0.000) 20.815 6.472 ( 3.168 4.558 -0.000) 5.551 7.067 ( 29.066 -1.310 0.000) 29.096 9.059 ( 5.711 12.538 -0.000) 13.777 10.608 ( 0.548 1.353 -0.000) 1.460 11.170 ( -10.404 -5.823 -0.000) 11.923 11.776 ( -14.997 -5.530 -0.000) 15.984======================= Grid point 73 (39/84) =======================q-point: (-0.91 -0.09 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.777 ( -5.343 -0.128 -0.000) 5.345 1.884 ( -6.716 4.007 -0.000) 7.820 1.910 ( 2.132 -3.219 0.000) 3.860 1.993 ( -5.909 0.675 -0.000) 5.947 2.005 ( 1.861 -0.183 0.000) 1.870 2.231 ( 1.817 -0.685 0.000) 1.942 2.241 ( -0.546 2.153 -0.000) 2.221 2.449 ( -3.216 3.886 -0.000) 5.044 2.484 ( -0.429 -3.058 0.000) 3.088 3.113 ( 2.837 5.381 -0.000) 6.083 3.358 ( -8.542 -3.574 -0.000) 9.260 4.533 ( 13.565 6.236 0.000) 14.930 4.984 ( -14.395 -6.068 -0.000) 15.622 5.305 ( -9.187 3.343 -0.000) 9.776 5.818 ( 9.360 -6.755 0.000) 11.543 6.580 ( -0.351 3.027 -0.000) 3.047 7.575 ( 18.822 -2.206 0.000) 18.950 9.279 ( 19.064 -15.236 0.000) 24.404 10.648 ( -0.300 1.640 -0.000) 1.667 10.982 ( -7.540 5.102 -0.000) 9.104 11.422 ( -20.432 8.522 -0.000) 22.138======================= Grid point 84 (40/84) =======================q-point: (-0.56 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.724 ( -0.000 -3.235 -0.272) 3.246 1.769 ( 0.000 -0.011 0.062) 0.063 1.782 ( 0.000 -10.126 4.647) 11.142 2.092 ( -0.000 0.938 -5.147) 5.232 2.229 ( -0.000 -1.773 -0.055) 1.774 2.287 ( 0.000 9.450 -1.249) 9.532 2.378 ( 0.000 1.600 -0.201) 1.612 2.612 ( -0.000 -1.164 -0.567) 1.295 3.170 ( 0.000 -0.830 0.322) 0.891 3.219 ( 0.000 -0.278 0.863) 0.906 3.548 ( -0.000 -1.131 0.063) 1.133 3.877 ( -0.000 -3.904 -0.167) 3.908 4.753 ( 0.000 -9.323 3.578) 9.986 5.580 ( 0.000 3.230 0.111) 3.232 5.769 ( -0.000 -8.271 -1.323) 8.376 5.901 ( -0.000 7.003 -2.681) 7.498 6.749 ( 0.000 3.329 2.107) 3.939 9.045 ( -0.000 -16.723 1.203) 16.767 10.633 ( -0.000 5.238 -2.931) 6.002 11.627 ( 0.000 8.902 1.980) 9.119 12.126 ( 0.000 0.013 0.006) 0.014======================= Grid point 85 (41/84) =======================q-point: (-0.56 -0.11 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( 1.283 -8.460 -0.141) 8.558 1.671 ( 4.408 -6.623 -2.396) 8.309 1.803 ( 4.493 -1.083 2.348) 5.184 2.046 ( 0.944 -4.199 -0.846) 4.387 2.211 ( -1.490 0.704 1.409) 2.168 2.378 ( -4.768 2.135 -6.386) 8.251 2.543 ( 3.332 -0.904 -2.242) 4.117 2.580 ( 5.151 4.037 1.398) 6.693 2.850 ( -13.662 -1.582 2.739) 14.024 3.248 ( -17.785 -1.924 -1.343) 17.939 3.566 ( 15.480 0.924 -1.026) 15.541 3.795 ( 2.695 -6.460 3.177) 7.687 4.623 ( 13.787 -18.444 5.315) 23.633 5.385 ( -4.977 -19.275 -5.343) 20.611 5.910 ( 19.397 7.610 0.577) 20.844 6.100 ( -4.479 12.604 2.468) 13.602 6.816 ( -2.464 5.544 -1.121) 6.169 8.483 ( -1.263 -33.757 3.484) 33.960 10.783 ( -1.486 10.039 -5.853) 11.715 11.780 ( -10.765 10.929 2.676) 15.571 12.179 ( 2.132 6.667 1.147) 7.093======================= Grid point 86 (42/84) =======================q-point: (-0.56 -0.11 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.509 ( 4.301 -4.943 -4.687) 8.056 1.647 ( 5.844 -6.380 -5.984) 10.520 1.880 ( 5.474 -2.171 1.293) 6.029 1.983 ( 2.319 -5.157 3.697) 6.756 2.183 ( -0.373 -1.448 -2.612) 3.010 2.263 ( -7.108 2.900 -0.956) 7.736 2.483 ( -5.090 -0.071 2.974) 5.896 2.666 ( -2.803 1.457 0.877) 3.278 2.825 ( -0.383 2.973 -0.168) 3.002 2.994 ( -0.148 3.516 -2.685) 4.427 3.441 ( -4.491 -11.312 4.347) 12.924 4.141 ( 20.707 5.950 -2.425) 21.681 4.547 ( 14.270 -20.142 1.166) 24.712 4.865 ( -1.146 -21.750 1.089) 21.807 6.206 ( -8.210 10.932 1.801) 13.789 6.525 ( 24.517 2.870 0.884) 24.700 6.863 ( -4.780 5.785 -3.753) 8.390 7.781 ( 3.792 -32.578 6.271) 33.392 10.929 ( -6.076 10.604 -7.499) 14.339 11.687 ( -11.010 6.213 0.473) 12.651 12.382 ( -3.189 10.082 3.725) 11.211======================= Grid point 92 (43/84) =======================q-point: ( 0.44 -0.11 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.514 ( -7.640 7.640 4.356) 11.650 1.648 ( -5.569 5.569 3.237) 8.515 1.917 ( -1.818 1.818 2.394) 3.513 2.129 ( -2.358 2.358 1.856) 3.816 2.143 ( -2.943 2.943 -3.598) 5.502 2.218 ( 5.734 -5.734 -4.982) 9.518 2.476 ( 4.055 -4.055 -2.518) 6.263 2.613 ( 2.048 -2.048 -0.063) 2.897 2.618 ( 9.654 -9.654 1.844) 13.777 3.006 ( -3.116 3.116 5.027) 6.685 3.553 ( 0.298 -0.298 -7.851) 7.862 4.344 ( -5.597 5.597 8.022) 11.270 4.561 ( -5.599 5.599 -0.339) 7.925 5.240 ( -18.837 18.837 -3.428) 26.860 6.136 ( 9.437 -9.437 -8.010) 15.565 6.598 ( 5.038 -5.038 8.787) 11.313 6.947 ( -12.593 12.593 -0.272) 17.811 8.134 ( -16.657 16.657 -5.966) 24.300 10.680 ( 3.002 -3.002 5.058) 6.603 11.486 ( 8.963 -8.963 0.009) 12.676 12.279 ( 12.655 -12.655 -1.462) 17.957======================= Grid point 95 (44/84) =======================q-point: (-0.21 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.623 ( -0.000 -15.631 -12.245) 19.856 0.744 ( -0.000 -15.654 -16.984) 23.098 1.134 ( -0.000 -21.586 -26.562) 34.227 1.844 ( 0.000 0.261 4.491) 4.499 1.890 ( 0.000 -2.616 3.360) 4.258 2.509 ( -0.000 0.631 -2.107) 2.200 2.730 ( 0.000 -1.888 10.223) 10.396 2.915 ( 0.000 7.323 3.242) 8.009 3.021 ( 0.000 -12.407 9.621) 15.700 3.098 ( 0.000 -1.845 2.375) 3.007 3.185 ( -0.000 -5.403 -1.768) 5.684 3.190 ( -0.000 -3.322 -1.521) 3.654 3.719 ( 0.000 -4.770 1.774) 5.089 4.168 ( -0.000 -5.951 -0.301) 5.958 6.123 ( 0.000 3.475 0.265) 3.485 6.647 ( 0.000 -24.506 13.590) 28.022 6.731 ( 0.000 -1.164 6.095) 6.205 7.103 ( -0.000 1.984 -8.589) 8.815 11.455 ( -0.000 26.869 -24.936) 36.657 12.130 ( 0.000 0.034 -0.006) 0.035 12.722 ( 0.000 -7.685 17.322) 18.950======================= Grid point 99 (45/84) =======================q-point: (-0.21 -0.12 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.675 ( 7.699 4.342 -1.791) 9.019 1.762 ( 5.774 2.431 -2.660) 6.806 1.945 ( 0.714 1.796 -2.504) 3.163 2.104 ( -5.165 -3.680 3.435) 7.212 2.159 ( 0.713 1.635 0.852) 1.977 2.194 ( 1.734 0.628 1.695) 2.505 2.412 ( -2.957 -8.432 0.516) 8.951 2.469 ( -4.133 -13.006 -1.399) 13.719 2.578 ( -1.726 -1.535 0.920) 2.487 3.010 ( -1.558 7.274 -4.035) 8.463 3.573 ( 1.516 -7.776 5.054) 9.397 4.297 ( -4.939 14.590 -3.717) 15.846 4.824 ( 15.658 -7.782 -2.464) 17.658 5.550 ( 10.277 14.381 2.633) 17.871 5.927 ( -10.224 -9.352 7.514) 15.762 6.509 ( -3.333 -2.069 -6.446) 7.546 7.072 ( 1.206 24.907 0.529) 24.942 8.602 ( 26.516 7.520 2.875) 27.711 10.631 ( -1.793 -0.511 -2.705) 3.286 11.321 ( -7.754 -10.844 0.027) 13.331 11.993 ( -14.155 -13.023 0.192) 19.235======================= Grid point 100 (46/84) =======================q-point: (-0.21 -0.12 0.58)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.814 ( 1.515 -1.267 -2.211) 2.965 1.843 ( 1.178 -4.146 -1.865) 4.696 1.933 ( -2.679 -0.532 3.174) 4.187 1.989 ( -0.074 -0.863 1.345) 1.600 2.019 ( -3.302 -8.244 -0.044) 8.881 2.220 ( 1.780 1.634 -1.352) 2.769 2.266 ( -1.346 2.409 -0.997) 2.934 2.363 ( 3.218 -2.823 -0.431) 4.302 2.496 ( -2.847 -1.902 3.301) 4.756 3.098 ( 0.239 3.213 -3.563) 4.803 3.382 ( -1.826 -8.925 2.806) 9.533 4.494 ( -1.822 12.699 -1.411) 12.907 4.906 ( 10.333 -10.399 -1.294) 14.717 5.372 ( -11.132 -10.836 4.701) 16.231 5.993 ( 1.239 8.108 -4.490) 9.351 6.468 ( 1.282 -0.559 2.147) 2.562 7.577 ( 2.098 18.734 0.045) 18.851 9.294 ( 13.695 18.456 0.464) 22.986 10.624 ( 0.159 0.657 -0.370) 0.771 10.991 ( -5.107 -7.432 -0.041) 9.018 11.410 ( -7.761 -20.871 -0.361) 22.271======================= Grid point 101 (47/84) =======================q-point: ( 0.79 -0.12 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.735 ( 4.316 -4.316 0.064) 6.104 1.772 ( 1.400 -1.400 -5.232) 5.594 1.892 ( 0.010 -0.010 4.511) 4.511 1.957 ( 0.234 -0.234 -1.291) 1.333 2.002 ( -0.137 0.137 2.076) 2.085 2.278 ( -0.249 0.249 -2.563) 2.587 2.284 ( -1.618 1.618 -1.468) 2.719 2.374 ( 2.056 -2.056 0.987) 3.071 2.431 ( -0.324 0.324 4.073) 4.098 3.159 ( 2.947 -2.947 -4.596) 6.205 3.229 ( -0.043 0.043 3.822) 3.822 4.753 ( -2.011 2.011 2.157) 3.570 4.760 ( -0.702 0.702 -0.568) 1.143 5.126 ( 6.561 -6.561 0.108) 9.280 6.076 ( -3.882 3.882 -8.127) 9.808 6.487 ( 1.006 -1.006 6.052) 6.217 7.805 ( -4.913 4.913 -0.015) 6.948 9.699 ( -16.798 16.798 -0.105) 23.756 10.639 ( 0.106 -0.106 0.165) 0.223 10.871 ( 3.723 -3.723 -0.523) 5.290 11.023 ( 14.522 -14.522 0.585) 20.545======================= Grid point 106 (48/84) =======================q-point: ( 0.14 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.220 ( 0.000 20.230 -0.000) 20.230 1.245 ( 0.000 16.200 -0.000) 16.200 1.852 ( -0.000 -1.686 0.000) 1.686 1.939 ( 0.000 17.908 -0.000) 17.908 2.017 ( 0.000 1.877 -0.000) 1.877 2.420 ( -0.000 -11.124 0.000) 11.124 2.437 ( -0.000 -1.741 0.000) 1.741 2.707 ( -0.000 -5.519 0.000) 5.519 3.177 ( 0.000 0.633 -0.000) 0.633 3.354 ( -0.000 -2.364 0.000) 2.364 3.412 ( 0.000 5.301 -0.000) 5.301 3.493 ( 0.000 11.089 -0.000) 11.089 4.611 ( 0.000 21.559 -0.000) 21.559 4.624 ( 0.000 17.066 -0.000) 17.066 5.874 ( -0.000 -8.262 0.000) 8.262 6.542 ( -0.000 -2.160 0.000) 2.160 6.725 ( -0.000 -7.449 0.000) 7.449 8.058 ( 0.000 27.798 -0.000) 27.798 10.701 ( -0.000 -5.427 0.000) 5.427 12.128 ( -0.000 -0.063 0.000) 0.063 12.481 ( -0.000 -19.850 0.000) 19.850======================= Grid point 107 (49/84) =======================q-point: ( 0.14 -0.14 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.576 ( 3.859 10.223 -0.000) 10.927 1.606 ( -1.040 17.301 -0.000) 17.333 1.836 ( 1.833 -0.491 0.000) 1.898 2.056 ( 2.547 -1.783 0.000) 3.109 2.202 ( -1.195 7.533 -0.000) 7.627 2.223 ( -0.634 -6.652 0.000) 6.682 2.511 ( 9.495 -1.361 0.000) 9.592 2.613 ( 1.020 -3.304 0.000) 3.458 2.922 ( -14.432 -0.782 -0.000) 14.453 3.201 ( -19.829 3.486 -0.000) 20.133 3.593 ( 16.905 -1.922 0.000) 17.014 3.857 ( 3.887 5.562 -0.000) 6.786 4.920 ( 8.175 10.367 -0.000) 13.202 5.011 ( -2.950 20.130 -0.000) 20.345 5.915 ( 18.108 -8.632 0.000) 20.060 6.474 ( -6.351 -11.570 0.000) 13.199 6.541 ( 0.966 1.539 -0.000) 1.817 8.622 ( -1.654 27.734 -0.000) 27.783 10.608 ( -0.292 -2.615 0.000) 2.632 11.843 ( -13.093 -10.492 -0.000) 16.778 12.220 ( 2.591 -11.492 0.000) 11.780======================= Grid point 108 (50/84) =======================q-point: ( 0.14 -0.14 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( 2.619 5.030 -0.000) 5.671 1.804 ( 1.753 2.958 -0.000) 3.439 1.938 ( -1.788 5.761 -0.000) 6.032 2.003 ( 2.169 -4.704 0.000) 5.180 2.175 ( 0.759 -0.184 0.000) 0.781 2.213 ( -2.205 -0.496 -0.000) 2.260 2.574 ( -0.606 -0.900 0.000) 1.085 2.644 ( -10.974 -0.053 -0.000) 10.974 2.743 ( 8.480 -1.110 0.000) 8.553 2.797 ( -19.618 1.607 -0.000) 19.684 3.830 ( -8.324 -0.837 -0.000) 8.366 3.892 ( 15.934 -0.931 0.000) 15.961 5.286 ( -7.477 17.328 -0.000) 18.873 5.352 ( 17.514 0.542 0.000) 17.522 6.000 ( -12.509 -15.668 0.000) 20.049 6.237 ( 23.154 -0.229 0.000) 23.155 6.645 ( 7.434 1.090 0.000) 7.514 9.024 ( -1.006 12.272 -0.000) 12.313 10.599 ( 0.369 1.433 -0.000) 1.480 11.390 ( -10.747 -7.624 -0.000) 13.177 12.005 ( -7.808 -4.118 -0.000) 8.828======================= Grid point 109 (51/84) =======================q-point: (-0.86 -0.14 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.831 ( 2.618 -4.777 0.000) 5.447 1.915 ( 1.541 3.482 -0.000) 3.807 1.944 ( -7.909 2.228 -0.000) 8.217 1.954 ( 3.365 -2.051 0.000) 3.941 2.139 ( -3.204 -2.769 -0.000) 4.235 2.196 ( 1.150 0.392 0.000) 1.215 2.383 ( -16.051 3.254 -0.000) 16.377 2.506 ( -1.878 -2.947 0.000) 3.494 2.527 ( -4.622 3.456 -0.000) 5.771 2.996 ( 8.320 3.759 0.000) 9.129 3.569 ( -11.101 -4.172 -0.000) 11.859 4.238 ( 15.461 4.723 0.000) 16.167 5.320 ( -17.842 -4.538 -0.000) 18.410 5.480 ( -7.821 2.258 -0.000) 8.140 5.573 ( 14.710 -9.236 0.000) 17.369 6.581 ( 1.061 5.726 -0.000) 5.823 7.053 ( 30.277 0.067 0.000) 30.277 9.023 ( 6.333 -16.279 0.000) 17.468 10.655 ( -0.383 3.245 -0.000) 3.268 11.162 ( -9.889 5.185 -0.000) 11.166 11.783 ( -14.584 5.811 -0.000) 15.699======================= Grid point 112 (52/84) =======================q-point: ( 0.14 0.86 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.804 ( -2.827 2.827 -0.000) 3.997 1.836 ( 3.928 -3.928 0.000) 5.556 1.984 ( -4.140 4.140 -0.000) 5.855 1.996 ( 0.711 -0.711 0.000) 1.006 2.013 ( -1.454 1.454 -0.000) 2.056 2.214 ( 0.788 -0.788 0.000) 1.114 2.306 ( -5.145 5.145 -0.000) 7.276 2.433 ( 1.419 -1.419 0.000) 2.006 2.525 ( -3.518 3.518 -0.000) 4.976 3.258 ( -3.555 3.555 -0.000) 5.027 3.262 ( 1.071 -1.071 0.000) 1.515 4.688 ( 2.444 -2.444 0.000) 3.456 4.773 ( 0.500 -0.500 0.000) 0.707 5.487 ( -11.224 11.224 -0.000) 15.874 5.624 ( 12.411 -12.411 0.000) 17.552 6.638 ( -2.836 2.836 -0.000) 4.010 7.453 ( 11.592 -11.592 0.000) 16.393 8.843 ( 22.723 -22.723 0.000) 32.135 10.687 ( -2.293 2.293 -0.000) 3.243 11.129 ( -8.381 8.381 -0.000) 11.853 11.690 ( -15.636 15.636 -0.000) 22.112======================= Grid point 122 (53/84) =======================q-point: (-0.52 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( -0.000 -9.489 1.344) 9.584 1.613 ( -0.000 -7.929 -3.145) 8.530 1.753 ( 0.000 -0.975 2.546) 2.726 2.036 ( -0.000 -4.452 -0.969) 4.556 2.226 ( 0.000 0.355 1.980) 2.012 2.428 ( 0.000 3.015 -0.802) 3.120 2.445 ( -0.000 2.148 -8.026) 8.309 2.578 ( -0.000 0.985 -0.588) 1.147 3.146 ( 0.000 -1.463 1.033) 1.791 3.231 ( 0.000 1.369 2.072) 2.484 3.503 ( -0.000 -3.219 0.316) 3.234 3.734 ( -0.000 -9.448 -0.499) 9.461 4.475 ( 0.000 -17.933 7.805) 19.558 5.442 ( -0.000 -19.181 -5.424) 19.933 5.696 ( 0.000 7.619 0.267) 7.624 6.147 ( 0.000 12.404 1.522) 12.497 6.842 ( 0.000 5.682 -0.581) 5.712 8.498 ( -0.000 -34.126 3.649) 34.320 10.799 ( -0.000 11.072 -6.380) 12.778 11.921 ( 0.000 17.229 4.486) 17.803 12.126 ( 0.000 0.050 0.013) 0.051======================= Grid point 123 (54/84) =======================q-point: (-0.52 -0.15 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 364Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.441 ( 2.368 -5.208 -5.451) 7.902 1.506 ( 7.372 -9.534 -5.817) 13.382 1.778 ( 3.983 -1.346 3.825) 5.684 1.947 ( 1.200 -5.695 2.777) 6.449 2.192 ( -0.482 -3.945 -3.038) 5.002 2.364 ( -2.744 0.011 -4.134) 4.962 2.562 ( 2.630 2.279 -1.812) 3.924 2.675 ( 3.496 4.247 0.902) 5.574 2.817 ( -13.485 -1.551 4.917) 14.437 3.201 ( -12.864 -2.489 -1.925) 13.243 3.493 ( 2.057 -9.838 0.571) 10.067 3.729 ( 18.207 1.054 1.828) 18.329 4.202 ( 14.817 -22.016 6.800) 27.395 4.961 ( -4.879 -22.582 -3.426) 23.356 6.065 ( 18.440 7.274 1.091) 19.853 6.335 ( -4.341 10.606 0.747) 11.485 6.943 ( -2.887 6.809 -3.383) 8.133 7.758 ( -0.263 -36.098 6.692) 36.714 11.035 ( -4.004 14.696 -9.723) 18.070 11.928 ( -12.412 4.200 1.512) 13.191 12.362 ( 4.923 9.618 5.226) 12.002======================= Grid point 124 (55/84) =======================q-point: (-0.52 -0.15 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.425 ( 3.724 -3.724 -9.172) 10.577 1.505 ( 8.045 -8.045 -8.519) 14.213 1.813 ( 4.548 -4.548 1.925) 6.714 1.883 ( 3.974 -3.974 6.961) 8.947 2.120 ( 3.487 -3.487 -10.650) 11.736 2.388 ( -7.749 7.749 3.315) 11.449 2.494 ( -2.329 2.329 3.922) 5.121 2.703 ( -2.069 2.069 3.133) 4.286 2.855 ( 2.585 -2.585 -1.380) 3.908 3.052 ( -2.842 2.842 -3.147) 5.104 3.238 ( 5.925 -5.925 7.559) 11.285 4.054 ( 18.797 -18.797 -1.633) 26.632 4.286 ( 8.179 -8.179 -0.724) 11.590 4.453 ( 11.449 -11.449 2.085) 16.325 6.399 ( -7.980 7.980 0.635) 11.304 6.479 ( 9.229 -9.229 0.815) 13.078 6.974 ( -4.458 4.458 -5.310) 8.243 7.257 ( 16.134 -16.134 9.854) 24.854 11.160 ( -11.647 11.647 -10.811) 19.702 11.817 ( -7.180 7.180 0.123) 10.155 12.521 ( -3.069 3.069 7.015) 8.249======================= Grid point 133 (56/84) =======================q-point: (-0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.431 ( -0.000 -0.000 -18.309) 18.309 0.431 ( -0.000 -0.000 -18.309) 18.309 0.932 ( -0.000 -0.000 -40.788) 40.788 1.847 ( 0.000 0.000 4.725) 4.725 1.847 ( 0.000 0.000 4.725) 4.725 2.516 ( -0.000 -0.000 -2.191) 2.191 2.516 ( -0.000 -0.000 -2.191) 2.191 2.909 ( 0.000 0.000 3.640) 3.640 3.075 ( 0.000 0.000 1.672) 1.672 3.075 ( 0.000 0.000 1.672) 1.672 3.161 ( -0.000 -0.000 -0.848) 0.848 3.161 ( -0.000 -0.000 -0.848) 0.848 3.616 ( 0.000 0.000 0.081) 0.081 4.215 ( 0.000 0.000 16.658) 16.658 6.159 ( 0.000 0.000 0.250) 0.250 6.159 ( 0.000 0.000 0.250) 0.250 6.774 ( 0.000 0.000 3.322) 3.322 7.143 ( -0.000 -0.000 -11.491) 11.491 12.131 ( -0.000 -0.000 -0.010) 0.010 12.131 ( -0.000 -0.000 -0.010) 0.010 12.304 ( 0.000 0.000 1.815) 1.815======================= Grid point 137 (57/84) =======================q-point: (-0.17 -0.17 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.765 ( 3.852 3.852 -2.232) 5.887 1.803 ( 1.978 1.978 -1.888) 3.376 1.970 ( 0.455 0.455 -1.745) 1.860 2.023 ( -4.047 -4.047 5.103) 7.668 2.135 ( -7.189 -7.189 2.061) 10.374 2.185 ( 1.401 1.401 -1.226) 2.330 2.306 ( -0.612 -0.612 0.141) 0.877 2.322 ( -2.430 -2.430 -2.406) 4.195 2.546 ( -1.936 -1.936 2.362) 3.616 3.095 ( 1.332 1.332 -5.146) 5.480 3.441 ( -4.636 -4.636 4.790) 8.120 4.527 ( 4.002 4.002 -5.488) 7.883 4.720 ( 2.391 2.391 0.818) 3.479 5.606 ( -9.842 -9.842 6.225) 15.247 5.896 ( 6.993 6.993 0.361) 9.896 6.468 ( -1.314 -1.314 -2.684) 3.265 7.455 ( 11.566 11.566 0.042) 16.357 8.895 ( 20.588 20.588 1.640) 29.162 10.624 ( -0.151 -0.151 -1.653) 1.666 11.131 ( -8.080 -8.080 0.057) 11.427 11.681 ( -16.524 -16.524 -0.384) 23.371======================= Grid point 138 (58/84) =======================q-point: (-0.17 -0.17 0.62)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.733 ( -3.979 -3.979 -0.114) 5.629 1.777 ( -1.616 -1.616 -4.746) 5.268 1.900 ( -1.089 -1.089 4.735) 4.980 1.962 ( -0.681 -0.681 -0.862) 1.293 1.995 ( 0.788 0.788 1.865) 2.173 2.259 ( 1.780 1.780 -2.258) 3.382 2.300 ( 0.351 0.351 -4.454) 4.481 2.340 ( 0.691 0.691 2.689) 2.862 2.458 ( -1.857 -1.857 4.287) 5.027 3.125 ( 0.290 0.290 -4.724) 4.742 3.261 ( -3.019 -3.019 3.766) 5.694 4.705 ( 4.668 4.668 -1.716) 6.821 4.774 ( 0.515 0.515 0.538) 0.906 5.160 ( -8.941 -8.941 2.840) 12.959 6.096 ( 1.959 1.959 -7.134) 7.653 6.469 ( 0.637 0.637 5.273) 5.349 7.806 ( 4.882 4.882 0.016) 6.904 9.702 ( 16.477 16.477 0.142) 23.303 10.635 ( 0.345 0.345 -0.205) 0.529 10.884 ( -3.473 -3.473 0.522) 4.940 11.007 ( -14.535 -14.535 -0.673) 20.567======================= Grid point 144 (59/84) =======================q-point: ( 0.18 -0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.530 ( 0.000 11.849 -0.000) 11.849 1.622 ( 0.000 19.358 -0.000) 19.358 1.813 ( -0.000 -2.063 0.000) 2.063 2.030 ( -0.000 -1.641 0.000) 1.641 2.215 ( 0.000 8.963 -0.000) 8.963 2.230 ( -0.000 -6.857 0.000) 6.857 2.399 ( -0.000 -1.890 0.000) 1.890 2.608 ( -0.000 -3.626 0.000) 3.626 3.186 ( 0.000 0.228 -0.000) 0.228 3.303 ( -0.000 -2.629 0.000) 2.629 3.499 ( 0.000 3.336 -0.000) 3.336 3.713 ( 0.000 10.081 -0.000) 10.081 4.864 ( 0.000 6.194 -0.000) 6.194 5.041 ( 0.000 20.673 -0.000) 20.673 5.706 ( -0.000 -7.792 0.000) 7.792 6.535 ( 0.000 1.435 -0.000) 1.435 6.540 ( -0.000 -10.886 0.000) 10.886 8.640 ( 0.000 28.004 -0.000) 28.004 10.611 ( -0.000 -3.052 0.000) 3.052 12.044 ( -0.000 -22.270 0.000) 22.270 12.127 ( -0.000 -0.056 0.000) 0.056======================= Grid point 145 (60/84) =======================q-point: ( 0.18 -0.18 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.738 ( 2.073 5.589 -0.000) 5.961 1.778 ( 0.812 -0.697 0.000) 1.070 1.937 ( 1.846 -7.803 0.000) 8.018 1.985 ( -0.835 14.561 -0.000) 14.585 2.172 ( -0.163 0.226 -0.000) 0.279 2.257 ( -1.804 -1.654 -0.000) 2.447 2.496 ( 11.117 -0.330 0.000) 11.122 2.586 ( -0.457 0.616 -0.000) 0.767 2.901 ( -14.281 -1.332 -0.000) 14.343 3.259 ( -21.568 2.017 -0.000) 21.662 3.559 ( 16.799 -1.260 0.000) 16.846 3.925 ( -0.125 0.870 -0.000) 0.879 5.022 ( 13.322 -0.745 0.000) 13.342 5.399 ( -3.669 17.966 -0.000) 18.337 5.777 ( 18.058 -3.949 0.000) 18.485 6.208 ( -7.475 -14.594 0.000) 16.397 6.596 ( 0.394 3.804 -0.000) 3.825 9.061 ( -1.968 12.310 -0.000) 12.466 10.594 ( 0.169 1.440 -0.000) 1.450 11.579 ( -7.194 -11.072 0.000) 13.204 12.105 ( -2.486 -1.759 -0.000) 3.045======================= Grid point 146 (61/84) =======================q-point: (-0.82 -0.18 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.769 ( 2.832 -5.294 0.000) 6.004 1.861 ( 3.333 2.043 0.000) 3.909 1.868 ( 4.763 -3.653 0.000) 6.002 2.117 ( -7.289 4.311 -0.000) 8.469 2.168 ( -0.732 -3.622 0.000) 3.695 2.197 ( -1.687 3.860 -0.000) 4.213 2.543 ( -2.365 -2.457 0.000) 3.410 2.648 ( -7.850 0.377 -0.000) 7.859 2.733 ( 0.995 0.374 0.000) 1.063 2.854 ( -11.460 3.662 -0.000) 12.031 3.773 ( -8.421 -4.870 -0.000) 9.727 3.909 ( 17.071 2.856 0.000) 17.308 5.237 ( 17.928 -11.153 0.000) 21.114 5.612 ( -5.668 9.124 -0.000) 10.741 5.671 ( -15.422 -11.121 -0.000) 19.013 6.295 ( 28.715 5.354 0.000) 29.210 6.688 ( 2.001 3.217 -0.000) 3.789 8.978 ( -0.626 -17.040 0.000) 17.052 10.664 ( -0.502 5.036 -0.000) 5.061 11.364 ( -9.665 5.401 -0.000) 11.071 12.005 ( -7.590 3.716 -0.000) 8.450======================= Grid point 149 (62/84) =======================q-point: (-0.82 -0.18 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.739 ( 4.863 -4.329 0.000) 6.511 1.873 ( -0.456 -3.371 0.000) 3.402 1.966 ( 3.539 1.336 0.000) 3.783 2.010 ( -4.770 2.679 -0.000) 5.471 2.073 ( -1.604 -3.883 0.000) 4.201 2.211 ( -0.804 0.750 -0.000) 1.100 2.425 ( -2.391 -1.191 -0.000) 2.671 2.504 ( -12.829 5.411 -0.000) 13.924 2.590 ( -3.024 2.625 -0.000) 4.004 3.095 ( 9.983 5.675 0.000) 11.483 3.450 ( -9.591 -7.543 -0.000) 12.202 4.387 ( 17.596 9.524 0.000) 20.008 5.016 ( -14.034 -17.855 0.000) 22.711 5.320 ( 17.420 -15.477 0.000) 23.302 5.716 ( -11.131 13.415 -0.000) 17.432 6.694 ( -2.354 5.401 -0.000) 5.892 7.054 ( 26.915 -0.980 0.000) 26.933 8.510 ( 9.141 -30.648 0.000) 31.982 10.741 ( -2.981 5.320 -0.000) 6.098 11.314 ( -9.966 8.420 -0.000) 13.047 11.978 ( -11.777 12.157 -0.000) 16.926======================= Grid point 161 (63/84) =======================q-point: (-0.47 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -0.000 -11.760 -5.779) 13.103 1.420 ( -0.000 -5.708 -5.401) 7.858 1.736 ( 0.000 -0.726 4.474) 4.533 1.935 ( 0.000 -5.784 2.695) 6.381 2.198 ( -0.000 -4.703 -2.851) 5.500 2.391 ( -0.000 -1.930 -4.714) 5.094 2.489 ( -0.000 2.768 -1.446) 3.123 2.666 ( 0.000 4.597 -0.261) 4.604 3.113 ( 0.000 -1.754 1.659) 2.414 3.258 ( 0.000 0.133 0.374) 0.397 3.430 ( 0.000 -3.111 1.531) 3.468 3.527 ( -0.000 -10.348 -0.785) 10.378 4.045 ( 0.000 -23.688 10.724) 26.002 5.016 ( -0.000 -22.796 -3.314) 23.035 5.862 ( 0.000 8.253 0.313) 8.258 6.380 ( 0.000 10.526 0.234) 10.529 6.973 ( -0.000 7.062 -3.211) 7.757 7.764 ( -0.000 -36.753 6.847) 37.385 11.077 ( -0.000 16.290 -10.667) 19.472 12.128 ( 0.000 0.072 0.012) 0.073 12.239 ( 0.000 12.893 7.905) 15.123======================= Grid point 162 (64/84) =======================q-point: (-0.47 -0.20 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 363Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( 11.358 -10.319 -8.745) 17.662 1.357 ( 2.885 -4.696 -12.280) 13.460 1.739 ( 2.007 -3.394 4.176) 5.744 1.819 ( 2.583 -5.645 6.226) 8.792 2.065 ( 1.776 -6.987 -14.510) 16.203 2.450 ( -0.243 8.302 3.596) 9.051 2.609 ( 1.519 2.108 -1.909) 3.224 2.736 ( 2.038 1.709 1.738) 3.177 2.795 ( -11.947 -0.511 6.687) 13.701 3.157 ( -6.398 -1.720 -2.017) 6.925 3.218 ( -2.092 -15.931 5.351) 16.935 3.662 ( 18.203 -13.976 -0.829) 22.965 3.898 ( 20.728 -1.253 5.205) 21.408 4.481 ( -4.225 -24.550 -0.863) 24.926 6.190 ( 15.177 4.734 1.120) 15.938 6.524 ( -4.255 7.854 0.126) 8.933 7.007 ( 0.309 -17.821 1.152) 17.861 7.149 ( -1.340 -6.100 2.569) 6.753 11.366 ( -7.779 17.494 -13.617) 23.494 11.988 ( -9.531 2.466 0.511) 9.859 12.501 ( 4.615 3.213 9.908) 11.393======================= Grid point 183 (65/84) =======================q-point: ( 0.23 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.715 ( 0.000 6.146 -0.000) 6.146 1.770 ( -0.000 -2.163 0.000) 2.163 1.915 ( -0.000 -8.636 0.000) 8.636 1.996 ( 0.000 17.405 -0.000) 17.405 2.174 ( 0.000 0.276 -0.000) 0.276 2.277 ( -0.000 -2.377 0.000) 2.377 2.369 ( -0.000 -0.738 0.000) 0.738 2.591 ( 0.000 1.642 -0.000) 1.642 3.184 ( -0.000 -0.479 0.000) 0.479 3.251 ( -0.000 -2.487 0.000) 2.487 3.546 ( 0.000 1.197 -0.000) 1.197 3.869 ( 0.000 4.583 -0.000) 4.583 4.879 ( -0.000 -4.240 0.000) 4.240 5.435 ( 0.000 18.028 -0.000) 18.028 5.584 ( -0.000 -3.614 0.000) 3.614 6.286 ( -0.000 -14.024 0.000) 14.024 6.594 ( 0.000 4.241 -0.000) 4.241 9.084 ( 0.000 12.393 -0.000) 12.393 10.592 ( 0.000 1.437 -0.000) 1.437 11.656 ( -0.000 -13.359 0.000) 13.359 12.126 ( -0.000 -0.032 0.000) 0.032======================= Grid point 184 (66/84) =======================q-point: (-0.77 -0.23 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( 1.157 -5.748 0.000) 5.863 1.778 ( 3.730 -4.919 0.000) 6.174 1.797 ( 2.619 0.168 0.000) 2.625 2.178 ( -0.296 -5.298 0.000) 5.306 2.179 ( -0.802 0.891 -0.000) 1.198 2.282 ( -4.182 12.726 -0.000) 13.395 2.502 ( 10.312 0.971 0.000) 10.358 2.599 ( -1.288 -0.059 -0.000) 1.290 2.865 ( -13.669 -2.304 -0.000) 13.862 3.280 ( -20.861 0.100 -0.000) 20.861 3.551 ( 18.094 0.721 0.000) 18.108 3.886 ( -2.240 -4.666 0.000) 5.176 4.885 ( 15.344 -12.215 0.000) 19.612 5.695 ( -2.734 5.722 -0.000) 6.342 5.779 ( 19.182 3.874 0.000) 19.570 5.925 ( -9.007 -7.658 -0.000) 11.822 6.691 ( -0.682 5.511 -0.000) 5.553 9.009 ( -1.768 -17.680 0.000) 17.768 10.673 ( -0.398 6.559 -0.000) 6.571 11.531 ( -6.210 6.535 -0.000) 9.015 12.103 ( -2.529 1.354 -0.000) 2.869======================= Grid point 187 (67/84) =======================q-point: (-0.77 -0.23 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.647 ( 4.014 -5.634 0.000) 6.918 1.814 ( 4.537 -2.325 0.000) 5.098 1.868 ( 5.810 -1.425 0.000) 5.982 2.076 ( 0.713 -5.422 0.000) 5.469 2.148 ( -4.464 0.820 -0.000) 4.539 2.293 ( -9.423 3.664 -0.000) 10.110 2.482 ( -3.175 -3.055 -0.000) 4.406 2.656 ( -3.931 0.297 -0.000) 3.943 2.760 ( -0.366 2.269 -0.000) 2.298 2.936 ( -5.463 4.244 -0.000) 6.918 3.629 ( -7.656 -9.374 0.000) 12.103 4.010 ( 19.676 6.907 0.000) 20.853 4.935 ( 19.935 -18.055 0.000) 26.896 5.275 ( -10.831 -19.982 0.000) 22.729 5.929 ( -9.610 14.064 -0.000) 17.034 6.418 ( 29.553 6.043 0.000) 30.164 6.776 ( -2.009 5.441 -0.000) 5.800 8.429 ( 0.535 -34.096 0.000) 34.101 10.805 ( -3.196 8.953 -0.000) 9.506 11.528 ( -10.936 8.559 -0.000) 13.887 12.143 ( -4.421 9.311 -0.000) 10.307======================= Grid point 189 (68/84) =======================q-point: ( 0.23 0.77 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.649 ( 4.503 -4.503 0.000) 6.369 1.824 ( 1.943 -1.943 0.000) 2.748 1.951 ( 4.276 -4.276 0.000) 6.048 1.989 ( 3.020 -3.020 0.000) 4.270 2.081 ( -5.128 5.128 -0.000) 7.253 2.227 ( -1.156 1.156 -0.000) 1.635 2.409 ( -0.247 0.247 -0.000) 0.349 2.633 ( -1.611 1.611 -0.000) 2.279 2.664 ( -9.666 9.666 -0.000) 13.669 3.170 ( 3.426 -3.426 0.000) 4.845 3.308 ( 1.459 -1.459 0.000) 2.064 4.547 ( 4.664 -4.664 0.000) 6.596 4.689 ( 4.155 -4.155 0.000) 5.877 4.957 ( 20.099 -20.099 0.000) 28.425 5.975 ( -11.954 11.954 -0.000) 16.905 6.801 ( -5.140 5.140 -0.000) 7.269 6.937 ( 13.048 -13.048 0.000) 18.453 7.943 ( 21.308 -21.308 0.000) 30.134 10.869 ( -7.211 7.211 -0.000) 10.198 11.487 ( -8.840 8.840 -0.000) 12.502 12.211 ( -9.586 9.586 -0.000) 13.557======================= Grid point 201 (69/84) =======================q-point: (-0.42 -0.24 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( -0.000 -13.188 -8.446) 15.661 1.326 ( -0.000 -5.638 -13.293) 14.439 1.723 ( 0.000 -0.521 5.646) 5.670 1.789 ( 0.000 -8.269 4.570) 9.448 2.048 ( -0.000 -8.124 -15.479) 17.482 2.451 ( 0.000 7.465 3.761) 8.358 2.536 ( -0.000 1.836 -1.939) 2.670 2.737 ( 0.000 2.685 3.231) 4.201 3.078 ( 0.000 -1.674 2.033) 2.633 3.156 ( -0.000 -11.601 1.012) 11.645 3.338 ( -0.000 -7.929 -0.968) 7.988 3.372 ( -0.000 -6.611 -0.588) 6.637 3.635 ( 0.000 -10.038 12.392) 15.948 4.529 ( -0.000 -24.962 -0.400) 24.965 6.014 ( 0.000 6.494 0.297) 6.500 6.567 ( 0.000 7.825 0.018) 7.825 7.004 ( -0.000 -25.382 3.757) 25.659 7.172 ( -0.000 0.116 -0.761) 0.770 11.447 ( -0.000 19.849 -14.720) 24.712 12.129 ( 0.000 0.071 0.004) 0.071 12.411 ( 0.000 3.805 12.012) 12.601======================= Grid point 202 (70/84) =======================q-point: (-0.42 -0.24 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 204Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( 11.257 -11.257 -11.061) 19.385 1.178 ( 10.878 -10.878 -12.678) 19.934 1.672 ( 0.823 -0.823 -0.546) 1.286 1.755 ( 2.145 -2.145 6.996) 7.625 1.946 ( 4.366 -4.366 -19.797) 20.738 2.622 ( -2.587 2.587 0.118) 3.661 2.639 ( 1.474 -1.474 -2.484) 3.243 2.784 ( -6.883 6.883 3.485) 10.340 2.789 ( -1.606 1.606 9.031) 9.312 2.951 ( 5.233 -5.233 8.395) 11.191 3.153 ( -1.211 1.211 -1.757) 2.454 3.380 ( 11.142 -11.142 -0.674) 15.771 3.906 ( 10.111 -10.111 -0.780) 14.320 4.034 ( 9.991 -9.991 7.871) 16.174 6.221 ( 3.668 -3.668 0.645) 5.227 6.539 ( 15.466 -15.466 7.518) 23.129 6.647 ( -4.141 4.141 0.433) 5.872 7.244 ( -5.347 5.347 -6.525) 9.988 11.702 ( -14.020 14.020 -14.587) 24.615 12.048 ( -4.017 4.017 0.071) 5.681 12.483 ( 4.536 -4.536 12.719) 14.245======================= Grid point 223 (71/84) =======================q-point: (-0.73 -0.27 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.727 ( -0.000 -9.321 0.000) 9.321 1.727 ( -0.000 -2.000 0.000) 2.000 1.768 ( -0.000 -1.014 0.000) 1.014 2.181 ( -0.000 -6.038 0.000) 6.038 2.186 ( 0.000 0.932 -0.000) 0.932 2.324 ( 0.000 14.192 -0.000) 14.192 2.380 ( 0.000 1.915 -0.000) 1.915 2.618 ( 0.000 0.073 -0.000) 0.073 3.166 ( -0.000 -1.276 0.000) 1.276 3.207 ( -0.000 -1.592 0.000) 1.592 3.547 ( -0.000 -1.140 0.000) 1.140 3.879 ( -0.000 -3.684 0.000) 3.684 4.707 ( -0.000 -12.531 0.000) 12.531 5.579 ( 0.000 3.100 -0.000) 3.100 5.723 ( 0.000 5.488 -0.000) 5.488 6.019 ( -0.000 -7.437 0.000) 7.437 6.699 ( 0.000 6.007 -0.000) 6.007 9.030 ( -0.000 -17.974 0.000) 17.974 10.678 ( 0.000 7.174 -0.000) 7.174 11.596 ( 0.000 7.460 -0.000) 7.460 12.126 ( 0.000 0.006 -0.000) 0.006======================= Grid point 226 (72/84) =======================q-point: (-0.73 -0.27 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.583 ( 2.197 -6.314 0.000) 6.686 1.727 ( 3.447 -1.766 0.000) 3.873 1.748 ( 5.460 -4.860 0.000) 7.310 2.059 ( 0.746 -6.401 0.000) 6.444 2.189 ( -0.845 0.240 -0.000) 0.879 2.500 ( -7.107 8.557 -0.000) 11.124 2.520 ( 2.898 -0.306 0.000) 2.914 2.588 ( 4.791 0.129 0.000) 4.792 2.806 ( -13.022 -3.465 -0.000) 13.475 3.265 ( -17.732 -1.518 -0.000) 17.797 3.595 ( 21.096 3.661 0.000) 21.411 3.740 ( -2.703 -9.590 0.000) 9.963 4.557 ( 15.838 -19.580 0.000) 25.184 5.440 ( -5.430 -20.026 0.000) 20.749 5.900 ( 19.468 7.295 0.000) 20.790 6.089 ( -5.830 12.933 -0.000) 14.187 6.819 ( -1.656 7.115 -0.000) 7.305 8.441 ( -1.056 -35.340 0.000) 35.356 10.862 ( -2.200 12.118 -0.000) 12.317 11.741 ( -9.492 10.979 -0.000) 14.513 12.165 ( 1.723 5.085 -0.000) 5.369======================= Grid point 228 (73/84) =======================q-point: (-0.73 -0.27 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.564 ( 3.670 -2.370 0.000) 4.369 1.769 ( 3.581 -2.063 0.000) 4.132 1.806 ( 8.962 -4.474 0.000) 10.017 1.945 ( 1.977 -7.616 0.000) 7.868 2.184 ( -2.253 3.424 -0.000) 4.099 2.331 ( -12.089 0.303 -0.000) 12.092 2.434 ( -2.011 -1.485 -0.000) 2.499 2.659 ( -1.131 0.046 -0.000) 1.132 2.822 ( 1.591 3.709 -0.000) 4.036 3.020 ( -0.483 3.982 -0.000) 4.011 3.395 ( -5.890 -13.460 0.000) 14.692 4.173 ( 22.431 8.657 0.000) 24.044 4.526 ( 21.750 -21.870 0.000) 30.844 4.847 ( -9.252 -22.288 0.000) 24.132 6.191 ( -9.084 11.665 -0.000) 14.785 6.514 ( 25.317 2.702 0.000) 25.461 6.903 ( -4.519 6.868 -0.000) 8.221 7.708 ( 4.154 -34.792 0.000) 35.039 11.024 ( -7.731 12.494 -0.000) 14.692 11.680 ( -10.318 6.696 -0.000) 12.300 12.333 ( -2.105 8.062 -0.000) 8.332======================= Grid point 242 (74/84) =======================q-point: (-0.38 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 198Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.908 ( -0.000 -10.024 -11.554) 15.296 1.074 ( -0.000 -19.054 -12.927) 23.025 1.688 ( -0.000 -0.464 -2.635) 2.675 1.715 ( 0.000 -0.293 6.296) 6.303 1.901 ( -0.000 -6.577 -21.391) 22.380 2.562 ( -0.000 0.829 -2.207) 2.358 2.637 ( 0.000 4.015 -0.502) 4.046 2.791 ( 0.000 1.953 8.096) 8.328 2.874 ( 0.000 -4.150 5.330) 6.755 3.048 ( 0.000 -1.198 1.910) 2.254 3.217 ( -0.000 -3.931 -0.809) 4.014 3.222 ( -0.000 -5.064 -1.256) 5.218 3.624 ( 0.000 2.672 7.556) 8.015 4.028 ( 0.000 -23.512 7.025) 24.539 6.117 ( 0.000 3.507 0.266) 3.517 6.428 ( -0.000 -24.345 5.209) 24.896 6.690 ( 0.000 4.142 0.557) 4.180 7.303 ( -0.000 6.498 -7.424) 9.866 11.851 ( -0.000 18.980 -12.733) 22.855 12.130 ( 0.000 0.044 -0.006) 0.044 12.393 ( 0.000 -5.188 12.332) 13.379======================= Grid point 264 (75/84) =======================q-point: (-0.68 -0.32 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( -0.000 -6.532 0.000) 6.532 1.683 ( -0.000 -6.946 0.000) 6.946 1.690 ( -0.000 -1.677 0.000) 1.677 2.051 ( -0.000 -6.762 0.000) 6.762 2.197 ( 0.000 0.134 -0.000) 0.134 2.438 ( 0.000 3.434 -0.000) 3.434 2.561 ( 0.000 8.633 -0.000) 8.633 2.585 ( -0.000 -3.183 0.000) 3.183 3.134 ( -0.000 -1.889 0.000) 1.889 3.199 ( 0.000 1.255 -0.000) 1.255 3.498 ( -0.000 -3.694 0.000) 3.694 3.740 ( -0.000 -9.267 0.000) 9.267 4.378 ( -0.000 -19.977 0.000) 19.977 5.495 ( -0.000 -19.682 0.000) 19.682 5.693 ( 0.000 7.560 -0.000) 7.560 6.150 ( 0.000 12.132 -0.000) 12.132 6.836 ( 0.000 7.569 -0.000) 7.569 8.454 ( -0.000 -35.763 0.000) 35.763 10.885 ( 0.000 13.405 -0.000) 13.405 11.858 ( 0.000 15.379 -0.000) 15.379 12.126 ( 0.000 0.047 -0.000) 0.047======================= Grid point 266 (76/84) =======================q-point: (-0.68 -0.32 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 242Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( 1.902 -0.785 0.000) 2.057 1.612 ( 9.190 -8.144 0.000) 12.280 1.695 ( 3.181 -1.405 0.000) 3.477 1.911 ( 1.264 -8.671 0.000) 8.762 2.200 ( -0.209 1.446 -0.000) 1.461 2.477 ( -1.870 -2.854 0.000) 3.412 2.625 ( 10.140 2.697 0.000) 10.492 2.627 ( -7.872 4.099 -0.000) 8.875 2.728 ( -13.576 -4.047 -0.000) 14.167 3.224 ( -12.605 -2.261 -0.000) 12.807 3.500 ( -3.946 -14.313 0.000) 14.847 3.695 ( 24.412 5.930 0.000) 25.122 4.117 ( 17.421 -23.051 0.000) 28.894 4.997 ( -5.189 -23.626 0.000) 24.189 6.051 ( 17.968 7.176 0.000) 19.348 6.334 ( -4.930 10.931 -0.000) 11.991 6.978 ( -2.678 8.533 -0.000) 8.943 7.680 ( -0.062 -38.076 0.000) 38.076 11.161 ( -5.300 17.273 -0.000) 18.067 11.902 ( -11.489 5.084 -0.000) 12.564 12.296 ( 5.545 6.454 -0.000) 8.509======================= Grid point 268 (77/84) =======================q-point: ( 0.32 0.68 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.541 ( 0.388 -0.388 0.000) 0.548 1.681 ( 8.996 -8.996 0.000) 12.722 1.725 ( 2.452 -2.452 0.000) 3.468 1.781 ( 7.231 -7.231 0.000) 10.226 2.296 ( -2.557 2.557 -0.000) 3.616 2.350 ( -7.996 7.996 -0.000) 11.307 2.422 ( -0.160 0.160 -0.000) 0.226 2.658 ( 0.124 -0.124 0.000) 0.175 2.871 ( 2.362 -2.362 0.000) 3.341 3.090 ( -2.146 2.146 -0.000) 3.035 3.144 ( 6.432 -6.432 0.000) 9.096 4.078 ( 21.648 -21.648 0.000) 30.615 4.295 ( 7.922 -7.922 0.000) 11.203 4.415 ( 9.542 -9.542 0.000) 13.494 6.395 ( -8.376 8.376 -0.000) 11.845 6.469 ( 9.332 -9.332 0.000) 13.198 7.037 ( -4.706 4.706 -0.000) 6.656 7.140 ( 16.669 -16.669 0.000) 23.574 11.295 ( -13.706 13.706 -0.000) 19.383 11.816 ( -7.163 7.163 -0.000) 10.131 12.429 ( -0.874 0.874 -0.000) 1.236======================= Grid point 284 (78/84) =======================q-point: (-0.33 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 84Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( -0.000 -0.000 -13.438) 13.438 0.796 ( -0.000 -0.000 -13.438) 13.438 1.712 ( 0.000 0.000 6.503) 6.503 1.712 ( 0.000 0.000 6.503) 6.503 1.808 ( -0.000 -0.000 -36.501) 36.501 2.571 ( -0.000 -0.000 -2.283) 2.283 2.571 ( -0.000 -0.000 -2.283) 2.283 2.794 ( 0.000 0.000 6.885) 6.885 3.035 ( 0.000 0.000 1.638) 1.638 3.035 ( 0.000 0.000 1.638) 1.638 3.178 ( -0.000 -0.000 -0.551) 0.551 3.178 ( -0.000 -0.000 -0.551) 0.551 3.614 ( 0.000 0.000 0.081) 0.081 3.747 ( 0.000 0.000 22.480) 22.480 6.153 ( 0.000 0.000 0.251) 0.251 6.153 ( 0.000 0.000 0.251) 0.251 6.732 ( 0.000 0.000 0.829) 0.829 7.377 ( -0.000 -0.000 -8.195) 8.195 12.131 ( -0.000 -0.000 -0.010) 0.010 12.131 ( -0.000 -0.000 -0.010) 0.010 12.258 ( 0.000 0.000 1.872) 1.872======================= Grid point 306 (79/84) =======================q-point: (-0.64 -0.36 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.488 ( -0.000 -0.155 0.000) 0.155 1.503 ( -0.000 -10.570 0.000) 10.570 1.660 ( -0.000 -1.302 0.000) 1.302 1.898 ( -0.000 -8.913 0.000) 8.913 2.202 ( 0.000 0.914 -0.000) 0.914 2.505 ( -0.000 -4.106 0.000) 4.106 2.507 ( 0.000 3.142 -0.000) 3.142 2.660 ( 0.000 1.464 -0.000) 1.464 3.093 ( -0.000 -2.086 0.000) 2.086 3.269 ( 0.000 5.440 -0.000) 5.440 3.395 ( -0.000 -6.646 0.000) 6.646 3.536 ( -0.000 -10.205 0.000) 10.205 3.908 ( -0.000 -25.832 0.000) 25.832 5.050 ( -0.000 -23.931 0.000) 23.931 5.858 ( 0.000 8.249 -0.000) 8.249 6.385 ( 0.000 10.558 -0.000) 10.558 7.006 ( 0.000 9.152 -0.000) 9.152 7.683 ( -0.000 -38.640 0.000) 38.640 11.218 ( 0.000 19.268 -0.000) 19.268 12.127 ( 0.000 0.075 -0.000) 0.075 12.130 ( 0.000 10.124 -0.000) 10.124======================= Grid point 308 (80/84) =======================q-point: (-0.64 -0.36 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.436 ( 13.169 -8.878 0.000) 15.882 1.539 ( -0.151 2.892 -0.000) 2.896 1.670 ( 2.696 -1.106 0.000) 2.915 1.686 ( 2.769 -14.110 0.000) 14.379 2.284 ( 0.931 7.941 -0.000) 7.996 2.434 ( -0.736 -1.116 0.000) 1.337 2.647 ( -3.535 -2.350 -0.000) 4.245 2.679 ( 10.810 2.430 0.000) 11.080 2.686 ( -17.499 1.021 -0.000) 17.529 3.154 ( -3.099 -19.285 0.000) 19.533 3.183 ( -7.079 -1.660 -0.000) 7.272 3.682 ( 16.953 -18.493 0.000) 25.087 3.819 ( 26.675 5.887 0.000) 27.316 4.485 ( -4.261 -26.889 0.000) 27.225 6.176 ( 14.805 4.872 0.000) 15.587 6.524 ( -4.362 7.759 -0.000) 8.901 6.952 ( 2.274 -31.287 0.000) 31.369 7.164 ( -4.199 8.232 -0.000) 9.241 11.542 ( -9.634 19.539 -0.000) 21.785 11.978 ( -8.848 3.105 -0.000) 9.377 12.369 ( 6.287 0.049 0.000) 6.287======================= Grid point 349 (81/84) =======================q-point: (-0.59 -0.41 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.272 ( -0.000 -11.647 0.000) 11.647 1.543 ( 0.000 4.323 -0.000) 4.323 1.638 ( -0.000 -0.914 0.000) 0.914 1.658 ( -0.000 -15.661 0.000) 15.661 2.274 ( 0.000 7.638 -0.000) 7.638 2.443 ( -0.000 -1.628 0.000) 1.628 2.560 ( 0.000 2.081 -0.000) 2.081 2.651 ( -0.000 -1.309 0.000) 1.309 3.053 ( -0.000 -1.769 0.000) 1.769 3.182 ( -0.000 -17.498 0.000) 17.498 3.349 ( -0.000 -7.914 0.000) 7.914 3.393 ( 0.000 6.064 -0.000) 6.064 3.426 ( -0.000 -16.735 0.000) 16.735 4.530 ( -0.000 -27.404 0.000) 27.404 6.011 ( 0.000 6.512 -0.000) 6.512 6.569 ( 0.000 7.517 -0.000) 7.517 6.937 ( -0.000 -32.909 0.000) 32.909 7.209 ( 0.000 9.476 -0.000) 9.476 11.646 ( 0.000 22.126 -0.000) 22.126 12.129 ( 0.000 0.077 -0.000) 0.077 12.240 ( 0.000 0.749 -0.000) 0.749======================= Grid point 351 (82/84) =======================q-point: ( 0.41 0.59 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 132Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( 11.133 -11.133 0.000) 15.744 1.367 ( 13.276 -13.276 0.000) 18.775 1.586 ( -1.574 1.574 -0.000) 2.227 1.646 ( 1.364 -1.364 0.000) 1.929 2.431 ( -0.627 0.627 -0.000) 0.886 2.470 ( -4.773 4.773 -0.000) 6.751 2.686 ( -4.055 4.055 -0.000) 5.734 2.691 ( 4.214 -4.214 0.000) 5.960 2.721 ( -9.974 9.974 -0.000) 14.106 2.817 ( 8.605 -8.605 0.000) 12.169 3.174 ( -0.888 0.888 -0.000) 1.256 3.389 ( 10.791 -10.791 0.000) 15.261 3.915 ( 10.349 -10.349 0.000) 14.636 3.921 ( 14.512 -14.512 0.000) 20.524 6.213 ( 3.497 -3.497 0.000) 4.945 6.458 ( 13.676 -13.676 0.000) 19.341 6.644 ( -4.006 4.006 -0.000) 5.666 7.323 ( -6.344 6.344 -0.000) 8.971 11.900 ( -14.260 14.260 -0.000) 20.167 12.047 ( -4.053 4.053 -0.000) 5.732 12.301 ( 6.001 -6.001 0.000) 8.486======================= Grid point 393 (83/84) =======================q-point: (-0.55 -0.45 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( -0.000 -8.438 0.000) 8.438 1.259 ( -0.000 -22.072 0.000) 22.072 1.607 ( 0.000 1.543 -0.000) 1.543 1.623 ( -0.000 -0.483 0.000) 0.483 2.443 ( 0.000 1.363 -0.000) 1.363 2.492 ( 0.000 7.666 -0.000) 7.666 2.590 ( 0.000 0.931 -0.000) 0.931 2.697 ( 0.000 11.906 -0.000) 11.906 2.782 ( -0.000 -16.605 0.000) 16.605 3.024 ( -0.000 -1.009 0.000) 1.009 3.226 ( -0.000 -4.122 0.000) 4.122 3.237 ( -0.000 -5.183 0.000) 5.183 3.489 ( 0.000 2.674 -0.000) 2.674 3.955 ( -0.000 -28.329 0.000) 28.329 6.114 ( 0.000 3.523 -0.000) 3.523 6.374 ( -0.000 -21.009 0.000) 21.009 6.685 ( 0.000 3.885 -0.000) 3.885 7.392 ( 0.000 7.460 -0.000) 7.460 12.055 ( 0.000 16.458 -0.000) 16.458 12.130 ( 0.000 0.049 -0.000) 0.049 12.189 ( -0.000 -4.407 0.000) 4.407======================= Grid point 438 (84/84) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( 0.000 0.000 0.000) 0.000 0.968 ( 0.000 0.000 0.000) 0.000 1.618 ( -0.000 -0.000 -0.000) 0.000 1.618 ( -0.000 -0.000 -0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.530 ( -0.000 -0.000 -0.000) 0.000 2.600 ( -0.000 -0.000 -0.000) 0.000 2.600 ( -0.000 -0.000 -0.000) 0.000 3.014 ( -0.000 -0.000 -0.000) 0.000 3.014 ( -0.000 -0.000 -0.000) 0.000 3.184 ( -0.000 -0.000 -0.000) 0.000 3.184 ( -0.000 -0.000 -0.000) 0.000 3.421 ( -0.000 -0.000 -0.000) 0.000 3.613 ( -0.000 -0.000 -0.000) 0.000 6.150 ( -0.000 -0.000 -0.000) 0.000 6.150 ( -0.000 -0.000 -0.000) 0.000 6.724 ( -0.000 -0.000 -0.000) 0.000 7.474 ( -0.000 -0.000 -0.000) 0.000 12.131 ( -0.000 -0.000 -0.000) 0.000 12.131 ( -0.000 -0.000 -0.000) 0.000 12.235 ( -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 3/15246 10.0 308.800 308.800 338.236 0.000 0.000 0.000 3/15246 20.0 36.300 36.300 34.276 0.000 0.000 0.000 3/15246 30.0 14.850 14.850 12.427 0.000 0.000 0.000 3/15246 40.0 9.228 9.228 7.021 0.000 0.000 0.000 3/15246 50.0 6.872 6.872 4.823 0.000 0.000 0.000 3/15246 60.0 5.644 5.644 3.678 0.000 0.000 0.000 3/15246 70.0 4.905 4.905 2.987 0.000 0.000 0.000 3/15246 80.0 4.407 4.407 2.527 0.000 0.000 0.000 3/15246 90.0 4.038 4.038 2.200 0.000 0.000 0.000 3/15246 100.0 3.746 3.746 1.955 0.000 0.000 0.000 3/15246 110.0 3.504 3.504 1.764 0.000 0.000 0.000 3/15246 120.0 3.296 3.296 1.611 0.000 0.000 0.000 3/15246 130.0 3.114 3.114 1.484 0.000 0.000 0.000 3/15246 140.0 2.952 2.952 1.378 0.000 0.000 0.000 3/15246 150.0 2.806 2.806 1.287 0.000 0.000 0.000 3/15246 160.0 2.674 2.674 1.209 0.000 0.000 0.000 3/15246 170.0 2.553 2.553 1.140 0.000 0.000 0.000 3/15246 180.0 2.442 2.442 1.079 0.000 0.000 0.000 3/15246 190.0 2.340 2.340 1.024 0.000 0.000 0.000 3/15246 200.0 2.246 2.246 0.975 0.000 0.000 0.000 3/15246 210.0 2.158 2.158 0.930 0.000 0.000 0.000 3/15246 220.0 2.077 2.077 0.890 0.000 0.000 0.000 3/15246 230.0 2.001 2.001 0.853 0.000 0.000 0.000 3/15246 240.0 1.931 1.931 0.819 0.000 0.000 0.000 3/15246 250.0 1.865 1.865 0.787 0.000 0.000 0.000 3/15246 260.0 1.803 1.803 0.758 0.000 0.000 0.000 3/15246 270.0 1.745 1.745 0.731 0.000 0.000 0.000 3/15246 280.0 1.690 1.690 0.706 0.000 0.000 0.000 3/15246 290.0 1.638 1.638 0.683 0.000 0.000 0.000 3/15246 300.0 1.590 1.590 0.661 0.000 0.000 0.000 3/15246 310.0 1.544 1.544 0.640 0.000 0.000 0.000 3/15246 320.0 1.500 1.500 0.621 0.000 0.000 0.000 3/15246 330.0 1.459 1.459 0.603 0.000 0.000 0.000 3/15246 340.0 1.420 1.420 0.586 0.000 0.000 0.000 3/15246 350.0 1.383 1.383 0.569 0.000 0.000 0.000 3/15246 360.0 1.347 1.347 0.554 0.000 0.000 0.000 3/15246 370.0 1.314 1.314 0.540 0.000 0.000 0.000 3/15246 380.0 1.282 1.282 0.526 0.000 0.000 0.000 3/15246 390.0 1.251 1.251 0.513 0.000 0.000 0.000 3/15246 400.0 1.222 1.222 0.500 0.000 0.000 0.000 3/15246 410.0 1.194 1.194 0.488 0.000 0.000 0.000 3/15246 420.0 1.167 1.167 0.477 0.000 0.000 0.000 3/15246 430.0 1.142 1.142 0.466 0.000 0.000 0.000 3/15246 440.0 1.117 1.117 0.456 0.000 0.000 0.000 3/15246 450.0 1.094 1.094 0.446 0.000 0.000 0.000 3/15246 460.0 1.071 1.071 0.436 0.000 0.000 0.000 3/15246 470.0 1.050 1.050 0.427 0.000 0.000 0.000 3/15246 480.0 1.029 1.029 0.418 0.000 0.000 0.000 3/15246 490.0 1.009 1.009 0.410 0.000 0.000 0.000 3/15246 500.0 0.990 0.990 0.402 0.000 0.000 0.000 3/15246 510.0 0.971 0.971 0.394 0.000 0.000 0.000 3/15246 520.0 0.953 0.953 0.387 0.000 0.000 0.000 3/15246 530.0 0.936 0.936 0.380 0.000 0.000 0.000 3/15246 540.0 0.919 0.919 0.373 0.000 0.000 0.000 3/15246 550.0 0.903 0.903 0.366 0.000 0.000 0.000 3/15246 560.0 0.888 0.888 0.360 0.000 0.000 0.000 3/15246 570.0 0.873 0.873 0.353 0.000 0.000 0.000 3/15246 580.0 0.858 0.858 0.347 0.000 0.000 0.000 3/15246 590.0 0.844 0.844 0.342 0.000 0.000 0.000 3/15246 600.0 0.831 0.831 0.336 0.000 0.000 0.000 3/15246 610.0 0.817 0.817 0.331 0.000 0.000 0.000 3/15246 620.0 0.805 0.805 0.325 0.000 0.000 0.000 3/15246 630.0 0.792 0.792 0.320 0.000 0.000 0.000 3/15246 640.0 0.780 0.780 0.315 0.000 0.000 0.000 3/15246 650.0 0.769 0.769 0.311 0.000 0.000 0.000 3/15246 660.0 0.757 0.757 0.306 0.000 0.000 0.000 3/15246 670.0 0.746 0.746 0.301 0.000 0.000 0.000 3/15246 680.0 0.736 0.736 0.297 0.000 0.000 0.000 3/15246 690.0 0.725 0.725 0.293 0.000 0.000 0.000 3/15246 700.0 0.715 0.715 0.289 0.000 0.000 0.000 3/15246 710.0 0.705 0.705 0.285 0.000 0.000 0.000 3/15246 720.0 0.696 0.696 0.281 0.000 0.000 0.000 3/15246 730.0 0.686 0.686 0.277 0.000 0.000 0.000 3/15246 740.0 0.677 0.677 0.273 0.000 0.000 0.000 3/15246 750.0 0.668 0.668 0.270 0.000 0.000 0.000 3/15246 760.0 0.660 0.660 0.266 0.000 0.000 0.000 3/15246 770.0 0.651 0.651 0.263 0.000 0.000 0.000 3/15246 780.0 0.643 0.643 0.259 0.000 0.000 0.000 3/15246 790.0 0.635 0.635 0.256 0.000 0.000 0.000 3/15246 800.0 0.627 0.627 0.253 0.000 0.000 0.000 3/15246 810.0 0.620 0.620 0.250 0.000 0.000 0.000 3/15246 820.0 0.612 0.612 0.247 0.000 0.000 0.000 3/15246 830.0 0.605 0.605 0.244 0.000 0.000 0.000 3/15246 840.0 0.598 0.598 0.241 0.000 0.000 0.000 3/15246 850.0 0.591 0.591 0.238 0.000 0.000 0.000 3/15246 860.0 0.584 0.584 0.235 0.000 0.000 0.000 3/15246 870.0 0.578 0.578 0.233 0.000 0.000 0.000 3/15246 880.0 0.571 0.571 0.230 0.000 0.000 0.000 3/15246 890.0 0.565 0.565 0.227 0.000 0.000 0.000 3/15246 900.0 0.559 0.559 0.225 0.000 0.000 0.000 3/15246 910.0 0.553 0.553 0.222 0.000 0.000 0.000 3/15246 920.0 0.547 0.547 0.220 0.000 0.000 0.000 3/15246 930.0 0.541 0.541 0.218 0.000 0.000 0.000 3/15246 940.0 0.535 0.535 0.215 0.000 0.000 0.000 3/15246 950.0 0.530 0.530 0.213 0.000 0.000 0.000 3/15246 960.0 0.524 0.524 0.211 0.000 0.000 0.000 3/15246 970.0 0.519 0.519 0.209 0.000 0.000 0.000 3/15246 980.0 0.514 0.514 0.207 0.000 0.000 0.000 3/15246 990.0 0.509 0.509 0.205 0.000 0.000 0.000 3/15246 1000.0 0.504 0.504 0.203 0.000 0.000 0.000 3/15246Thermal conductivity related properties were written into "kappa-m11166.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 07:27:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|