# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/de48c0e5-b68a-4406-92a0-fe467a0a314e/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 CsTeAu / Pmma (51) / materials id 573755](https://mdr.nims.go.jp/datasets/d583b778-83dc-4727-9fa8-7039ee3f731e) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 19:46:34]-------------------------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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmma (51)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 6.001091989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.349876400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.169430370000000Atomic positions (fractional): *1 Cs 0.25000000000000 0.00000000000000 0.28630994279580 132.905 2 Cs 0.75000000000000 0.00000000000000 0.71369005720420 132.905 *3 Te 0.75000000000000 0.50000000000000 0.29770690486898 127.600 4 Te 0.25000000000000 0.50000000000000 0.70229309513102 127.600 *5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967-------------------------------- unit cell ---------------------------------Lattice vectors: a 6.001091989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.349876400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.169430370000000Atomic positions (fractional): *1 Cs 0.25000000000000 0.00000000000000 0.28630994279580 132.905 > 1 2 Cs 0.75000000000000 0.00000000000000 0.71369005720420 132.905 > 2 *3 Te 0.75000000000000 0.50000000000000 0.29770690486898 127.600 > 3 4 Te 0.25000000000000 0.50000000000000 0.70229309513102 127.600 > 4 *5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 5 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 18.003275969999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.049629200000005 0.000000000000000 c 0.000000000000000 0.000000000000000 14.338860739999999Atomic positions (fractional): *1 Cs 0.08333333333333 0.00000000000000 0.14315497139790 132.905 > 1 2 Cs 0.41666666666667 0.00000000000000 0.14315497139790 132.905 > 1 3 Cs 0.75000000000000 0.00000000000000 0.14315497139790 132.905 > 1 4 Cs 0.08333333333333 0.33333333333333 0.14315497139790 132.905 > 1 5 Cs 0.41666666666667 0.33333333333333 0.14315497139790 132.905 > 1 6 Cs 0.75000000000000 0.33333333333333 0.14315497139790 132.905 > 1 7 Cs 0.08333333333333 0.66666666666667 0.14315497139790 132.905 > 1 8 Cs 0.41666666666667 0.66666666666667 0.14315497139790 132.905 > 1 9 Cs 0.75000000000000 0.66666666666667 0.14315497139790 132.905 > 1 10 Cs 0.08333333333333 0.00000000000000 0.64315497139790 132.905 > 1 11 Cs 0.41666666666667 0.00000000000000 0.64315497139790 132.905 > 1 12 Cs 0.75000000000000 0.00000000000000 0.64315497139790 132.905 > 1 13 Cs 0.08333333333333 0.33333333333333 0.64315497139790 132.905 > 1 14 Cs 0.41666666666667 0.33333333333333 0.64315497139790 132.905 > 1 15 Cs 0.75000000000000 0.33333333333333 0.64315497139790 132.905 > 1 16 Cs 0.08333333333333 0.66666666666667 0.64315497139790 132.905 > 1 17 Cs 0.41666666666667 0.66666666666667 0.64315497139790 132.905 > 1 18 Cs 0.75000000000000 0.66666666666667 0.64315497139790 132.905 > 1 19 Cs 0.25000000000000 0.00000000000000 0.35684502860210 132.905 > 2 20 Cs 0.58333333333333 0.00000000000000 0.35684502860210 132.905 > 2 21 Cs 0.91666666666667 0.00000000000000 0.35684502860210 132.905 > 2 22 Cs 0.25000000000000 0.33333333333333 0.35684502860210 132.905 > 2 23 Cs 0.58333333333333 0.33333333333333 0.35684502860210 132.905 > 2 24 Cs 0.91666666666667 0.33333333333333 0.35684502860210 132.905 > 2 25 Cs 0.25000000000000 0.66666666666667 0.35684502860210 132.905 > 2 26 Cs 0.58333333333333 0.66666666666667 0.35684502860210 132.905 > 2 27 Cs 0.91666666666667 0.66666666666667 0.35684502860210 132.905 > 2 28 Cs 0.25000000000000 0.00000000000000 0.85684502860210 132.905 > 2 29 Cs 0.58333333333333 0.00000000000000 0.85684502860210 132.905 > 2 30 Cs 0.91666666666667 0.00000000000000 0.85684502860210 132.905 > 2 31 Cs 0.25000000000000 0.33333333333333 0.85684502860210 132.905 > 2 32 Cs 0.58333333333333 0.33333333333333 0.85684502860210 132.905 > 2 33 Cs 0.91666666666667 0.33333333333333 0.85684502860210 132.905 > 2 34 Cs 0.25000000000000 0.66666666666667 0.85684502860210 132.905 > 2 35 Cs 0.58333333333333 0.66666666666667 0.85684502860210 132.905 > 2 36 Cs 0.91666666666667 0.66666666666667 0.85684502860210 132.905 > 2 *37 Te 0.25000000000000 0.16666666666667 0.14885345243449 127.600 > 3 38 Te 0.58333333333333 0.16666666666667 0.14885345243449 127.600 > 3 39 Te 0.91666666666667 0.16666666666667 0.14885345243449 127.600 > 3 40 Te 0.25000000000000 0.50000000000000 0.14885345243449 127.600 > 3 41 Te 0.58333333333333 0.50000000000000 0.14885345243449 127.600 > 3 42 Te 0.91666666666667 0.50000000000000 0.14885345243449 127.600 > 3 43 Te 0.25000000000000 0.83333333333333 0.14885345243449 127.600 > 3 44 Te 0.58333333333333 0.83333333333333 0.14885345243449 127.600 > 3 45 Te 0.91666666666667 0.83333333333333 0.14885345243449 127.600 > 3 46 Te 0.25000000000000 0.16666666666667 0.64885345243449 127.600 > 3 47 Te 0.58333333333333 0.16666666666667 0.64885345243449 127.600 > 3 48 Te 0.91666666666667 0.16666666666667 0.64885345243449 127.600 > 3 49 Te 0.25000000000000 0.50000000000000 0.64885345243449 127.600 > 3 50 Te 0.58333333333333 0.50000000000000 0.64885345243449 127.600 > 3 51 Te 0.91666666666667 0.50000000000000 0.64885345243449 127.600 > 3 52 Te 0.25000000000000 0.83333333333333 0.64885345243449 127.600 > 3 53 Te 0.58333333333333 0.83333333333333 0.64885345243449 127.600 > 3 54 Te 0.91666666666667 0.83333333333333 0.64885345243449 127.600 > 3 55 Te 0.08333333333333 0.16666666666667 0.35114654756551 127.600 > 4 56 Te 0.41666666666667 0.16666666666667 0.35114654756551 127.600 > 4 57 Te 0.75000000000000 0.16666666666667 0.35114654756551 127.600 > 4 58 Te 0.08333333333333 0.50000000000000 0.35114654756551 127.600 > 4 59 Te 0.41666666666667 0.50000000000000 0.35114654756551 127.600 > 4 60 Te 0.75000000000000 0.50000000000000 0.35114654756551 127.600 > 4 61 Te 0.08333333333333 0.83333333333333 0.35114654756551 127.600 > 4 62 Te 0.41666666666667 0.83333333333333 0.35114654756551 127.600 > 4 63 Te 0.75000000000000 0.83333333333333 0.35114654756551 127.600 > 4 64 Te 0.08333333333333 0.16666666666667 0.85114654756551 127.600 > 4 65 Te 0.41666666666667 0.16666666666667 0.85114654756551 127.600 > 4 66 Te 0.75000000000000 0.16666666666667 0.85114654756551 127.600 > 4 67 Te 0.08333333333333 0.50000000000000 0.85114654756551 127.600 > 4 68 Te 0.41666666666667 0.50000000000000 0.85114654756551 127.600 > 4 69 Te 0.75000000000000 0.50000000000000 0.85114654756551 127.600 > 4 70 Te 0.08333333333333 0.83333333333333 0.85114654756551 127.600 > 4 71 Te 0.41666666666667 0.83333333333333 0.85114654756551 127.600 > 4 72 Te 0.75000000000000 0.83333333333333 0.85114654756551 127.600 > 4 *73 Au 0.00000000000000 0.16666666666667 0.00000000000000 196.967 > 5 74 Au 0.33333333333333 0.16666666666667 0.00000000000000 196.967 > 5 75 Au 0.66666666666667 0.16666666666667 0.00000000000000 196.967 > 5 76 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 5 77 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 5 78 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 5 79 Au 0.00000000000000 0.83333333333333 0.00000000000000 196.967 > 5 80 Au 0.33333333333333 0.83333333333333 0.00000000000000 196.967 > 5 81 Au 0.66666666666667 0.83333333333333 0.00000000000000 196.967 > 5 82 Au 0.00000000000000 0.16666666666667 0.50000000000000 196.967 > 5 83 Au 0.33333333333333 0.16666666666667 0.50000000000000 196.967 > 5 84 Au 0.66666666666667 0.16666666666667 0.50000000000000 196.967 > 5 85 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 5 86 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 5 87 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 5 88 Au 0.00000000000000 0.83333333333333 0.50000000000000 196.967 > 5 89 Au 0.33333333333333 0.83333333333333 0.50000000000000 196.967 > 5 90 Au 0.66666666666667 0.83333333333333 0.50000000000000 196.967 > 5 91 Au 0.16666666666667 0.16666666666667 0.00000000000000 196.967 > 6 92 Au 0.50000000000000 0.16666666666667 0.00000000000000 196.967 > 6 93 Au 0.83333333333333 0.16666666666667 0.00000000000000 196.967 > 6 94 Au 0.16666666666667 0.50000000000000 0.00000000000000 196.967 > 6 95 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 6 96 Au 0.83333333333333 0.50000000000000 0.00000000000000 196.967 > 6 97 Au 0.16666666666667 0.83333333333333 0.00000000000000 196.967 > 6 98 Au 0.50000000000000 0.83333333333333 0.00000000000000 196.967 > 6 99 Au 0.83333333333333 0.83333333333333 0.00000000000000 196.967 > 6 100 Au 0.16666666666667 0.16666666666667 0.50000000000000 196.967 > 6 101 Au 0.50000000000000 0.16666666666667 0.50000000000000 196.967 > 6 102 Au 0.83333333333333 0.16666666666667 0.50000000000000 196.967 > 6 103 Au 0.16666666666667 0.50000000000000 0.50000000000000 196.967 > 6 104 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 6 105 Au 0.83333333333333 0.50000000000000 0.50000000000000 196.967 > 6 106 Au 0.16666666666667 0.83333333333333 0.50000000000000 196.967 > 6 107 Au 0.50000000000000 0.83333333333333 0.50000000000000 196.967 > 6 108 Au 0.83333333333333 0.83333333333333 0.50000000000000 196.967 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.7392347 0.0000000 0.0000000 0.0000000 4.1125831 0.0000000 0.0000000 0.0000000 7.1514678-------------------------- Born effective charges -------------------------- 1 Cs 1.3778743 0.0000000 0.0000000 0.0000000 1.4962057 0.0000000 0.0000000 0.0000000 1.3127124 2 Cs 1.3778743 0.0000000 0.0000000 0.0000000 1.4962057 0.0000000 0.0000000 0.0000000 1.3127124 3 Te -2.1687447 0.0000000 0.0000000 0.0000000 -0.9166750 0.0000000 0.0000000 0.0000000 -2.1866358 4 Te -2.1687447 0.0000000 0.0000000 0.0000000 -0.9166750 0.0000000 0.0000000 0.0000000 -2.1866358 5 Au 0.7908704 0.0000000 -1.8466590 0.0000000 -0.5795306 0.0000000 -0.4330680 0.0000000 0.8739234 6 Au 0.7908704 0.0000000 1.8466590 0.0000000 -0.5795306 0.0000000 0.4330680 0.0000000 0.8739234----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 464Number of blocks in projector: 464Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 60Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 44Use standard eigh solver.Tree of FC basis block matrices:- (464, 453), data: False|-- (44, 44), data: True|-- (60, 60), data: True|-- (88, 85), data: True|-- (88, 85), data: True|-- (88, 85), data: True|-- (96, 94), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 160 - Time: 0.345Solver_block: 160 / 160 - Time: 0.253Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.606--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324Permutation basis: 3366/3366Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 464Number of blocks in projector: 464Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 96Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 60Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 44Use standard eigh solver.Tree of FC basis block matrices:- (464, 453), data: False|-- (44, 44), data: True|-- (60, 60), data: True|-- (88, 85), data: True|-- (88, 85), data: True|-- (88, 85), data: True|-- (96, 94), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 19:46:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:46:41]-------------------------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 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmma (51)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.001091989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.349876400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.169430370000000Atomic positions (fractional): 1 Cs 0.25000000000000 0.00000000000000 0.28630994279580 132.905 2 Cs 0.75000000000000 0.00000000000000 0.71369005720420 132.905 3 Te 0.75000000000000 0.50000000000000 0.29770690486898 127.600 4 Te 0.25000000000000 0.50000000000000 0.70229309513102 127.600 5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 18.003275969999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.049629200000005 0.000000000000000 c 0.000000000000000 0.000000000000000 14.338860739999999Atomic positions (fractional): 1 Cs 0.08333333333333 0.00000000000000 0.14315497139790 132.905 > 1 2 Cs 0.41666666666667 0.00000000000000 0.14315497139790 132.905 > 1 3 Cs 0.75000000000000 0.00000000000000 0.14315497139790 132.905 > 1 4 Cs 0.08333333333333 0.33333333333333 0.14315497139790 132.905 > 1 5 Cs 0.41666666666667 0.33333333333333 0.14315497139790 132.905 > 1 6 Cs 0.75000000000000 0.33333333333333 0.14315497139790 132.905 > 1 7 Cs 0.08333333333333 0.66666666666667 0.14315497139790 132.905 > 1 8 Cs 0.41666666666667 0.66666666666667 0.14315497139790 132.905 > 1 9 Cs 0.75000000000000 0.66666666666667 0.14315497139790 132.905 > 1 10 Cs 0.08333333333333 0.00000000000000 0.64315497139790 132.905 > 1 11 Cs 0.41666666666667 0.00000000000000 0.64315497139790 132.905 > 1 12 Cs 0.75000000000000 0.00000000000000 0.64315497139790 132.905 > 1 13 Cs 0.08333333333333 0.33333333333333 0.64315497139790 132.905 > 1 14 Cs 0.41666666666667 0.33333333333333 0.64315497139790 132.905 > 1 15 Cs 0.75000000000000 0.33333333333333 0.64315497139790 132.905 > 1 16 Cs 0.08333333333333 0.66666666666667 0.64315497139790 132.905 > 1 17 Cs 0.41666666666667 0.66666666666667 0.64315497139790 132.905 > 1 18 Cs 0.75000000000000 0.66666666666667 0.64315497139790 132.905 > 1 19 Cs 0.25000000000000 0.00000000000000 0.35684502860210 132.905 > 19 20 Cs 0.58333333333333 0.00000000000000 0.35684502860210 132.905 > 19 21 Cs 0.91666666666667 0.00000000000000 0.35684502860210 132.905 > 19 22 Cs 0.25000000000000 0.33333333333333 0.35684502860210 132.905 > 19 23 Cs 0.58333333333333 0.33333333333333 0.35684502860210 132.905 > 19 24 Cs 0.91666666666667 0.33333333333333 0.35684502860210 132.905 > 19 25 Cs 0.25000000000000 0.66666666666667 0.35684502860210 132.905 > 19 26 Cs 0.58333333333333 0.66666666666667 0.35684502860210 132.905 > 19 27 Cs 0.91666666666667 0.66666666666667 0.35684502860210 132.905 > 19 28 Cs 0.25000000000000 0.00000000000000 0.85684502860210 132.905 > 19 29 Cs 0.58333333333333 0.00000000000000 0.85684502860210 132.905 > 19 30 Cs 0.91666666666667 0.00000000000000 0.85684502860210 132.905 > 19 31 Cs 0.25000000000000 0.33333333333333 0.85684502860210 132.905 > 19 32 Cs 0.58333333333333 0.33333333333333 0.85684502860210 132.905 > 19 33 Cs 0.91666666666667 0.33333333333333 0.85684502860210 132.905 > 19 34 Cs 0.25000000000000 0.66666666666667 0.85684502860210 132.905 > 19 35 Cs 0.58333333333333 0.66666666666667 0.85684502860210 132.905 > 19 36 Cs 0.91666666666667 0.66666666666667 0.85684502860210 132.905 > 19 37 Te 0.25000000000000 0.16666666666667 0.14885345243449 127.600 > 37 38 Te 0.58333333333333 0.16666666666667 0.14885345243449 127.600 > 37 39 Te 0.91666666666667 0.16666666666667 0.14885345243449 127.600 > 37 40 Te 0.25000000000000 0.50000000000000 0.14885345243449 127.600 > 37 41 Te 0.58333333333333 0.50000000000000 0.14885345243449 127.600 > 37 42 Te 0.91666666666667 0.50000000000000 0.14885345243449 127.600 > 37 43 Te 0.25000000000000 0.83333333333333 0.14885345243449 127.600 > 37 44 Te 0.58333333333333 0.83333333333333 0.14885345243449 127.600 > 37 45 Te 0.91666666666667 0.83333333333333 0.14885345243449 127.600 > 37 46 Te 0.25000000000000 0.16666666666667 0.64885345243449 127.600 > 37 47 Te 0.58333333333333 0.16666666666667 0.64885345243449 127.600 > 37 48 Te 0.91666666666667 0.16666666666667 0.64885345243449 127.600 > 37 49 Te 0.25000000000000 0.50000000000000 0.64885345243449 127.600 > 37 50 Te 0.58333333333333 0.50000000000000 0.64885345243449 127.600 > 37 51 Te 0.91666666666667 0.50000000000000 0.64885345243449 127.600 > 37 52 Te 0.25000000000000 0.83333333333333 0.64885345243449 127.600 > 37 53 Te 0.58333333333333 0.83333333333333 0.64885345243449 127.600 > 37 54 Te 0.91666666666667 0.83333333333333 0.64885345243449 127.600 > 37 55 Te 0.08333333333333 0.16666666666667 0.35114654756551 127.600 > 55 56 Te 0.41666666666667 0.16666666666667 0.35114654756551 127.600 > 55 57 Te 0.75000000000000 0.16666666666667 0.35114654756551 127.600 > 55 58 Te 0.08333333333333 0.50000000000000 0.35114654756551 127.600 > 55 59 Te 0.41666666666667 0.50000000000000 0.35114654756551 127.600 > 55 60 Te 0.75000000000000 0.50000000000000 0.35114654756551 127.600 > 55 61 Te 0.08333333333333 0.83333333333333 0.35114654756551 127.600 > 55 62 Te 0.41666666666667 0.83333333333333 0.35114654756551 127.600 > 55 63 Te 0.75000000000000 0.83333333333333 0.35114654756551 127.600 > 55 64 Te 0.08333333333333 0.16666666666667 0.85114654756551 127.600 > 55 65 Te 0.41666666666667 0.16666666666667 0.85114654756551 127.600 > 55 66 Te 0.75000000000000 0.16666666666667 0.85114654756551 127.600 > 55 67 Te 0.08333333333333 0.50000000000000 0.85114654756551 127.600 > 55 68 Te 0.41666666666667 0.50000000000000 0.85114654756551 127.600 > 55 69 Te 0.75000000000000 0.50000000000000 0.85114654756551 127.600 > 55 70 Te 0.08333333333333 0.83333333333333 0.85114654756551 127.600 > 55 71 Te 0.41666666666667 0.83333333333333 0.85114654756551 127.600 > 55 72 Te 0.75000000000000 0.83333333333333 0.85114654756551 127.600 > 55 73 Au 0.00000000000000 0.16666666666667 0.00000000000000 196.967 > 73 74 Au 0.33333333333333 0.16666666666667 0.00000000000000 196.967 > 73 75 Au 0.66666666666667 0.16666666666667 0.00000000000000 196.967 > 73 76 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 73 78 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 73 79 Au 0.00000000000000 0.83333333333333 0.00000000000000 196.967 > 73 80 Au 0.33333333333333 0.83333333333333 0.00000000000000 196.967 > 73 81 Au 0.66666666666667 0.83333333333333 0.00000000000000 196.967 > 73 82 Au 0.00000000000000 0.16666666666667 0.50000000000000 196.967 > 73 83 Au 0.33333333333333 0.16666666666667 0.50000000000000 196.967 > 73 84 Au 0.66666666666667 0.16666666666667 0.50000000000000 196.967 > 73 85 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 73 86 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 73 87 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 73 88 Au 0.00000000000000 0.83333333333333 0.50000000000000 196.967 > 73 89 Au 0.33333333333333 0.83333333333333 0.50000000000000 196.967 > 73 90 Au 0.66666666666667 0.83333333333333 0.50000000000000 196.967 > 73 91 Au 0.16666666666667 0.16666666666667 0.00000000000000 196.967 > 91 92 Au 0.50000000000000 0.16666666666667 0.00000000000000 196.967 > 91 93 Au 0.83333333333333 0.16666666666667 0.00000000000000 196.967 > 91 94 Au 0.16666666666667 0.50000000000000 0.00000000000000 196.967 > 91 95 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 91 96 Au 0.83333333333333 0.50000000000000 0.00000000000000 196.967 > 91 97 Au 0.16666666666667 0.83333333333333 0.00000000000000 196.967 > 91 98 Au 0.50000000000000 0.83333333333333 0.00000000000000 196.967 > 91 99 Au 0.83333333333333 0.83333333333333 0.00000000000000 196.967 > 91 100 Au 0.16666666666667 0.16666666666667 0.50000000000000 196.967 > 91 101 Au 0.50000000000000 0.16666666666667 0.50000000000000 196.967 > 91 102 Au 0.83333333333333 0.16666666666667 0.50000000000000 196.967 > 91 103 Au 0.16666666666667 0.50000000000000 0.50000000000000 196.967 > 91 104 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 91 105 Au 0.83333333333333 0.50000000000000 0.50000000000000 196.967 > 91 106 Au 0.16666666666667 0.83333333333333 0.50000000000000 196.967 > 91 107 Au 0.50000000000000 0.83333333333333 0.50000000000000 196.967 > 91 108 Au 0.83333333333333 0.83333333333333 0.50000000000000 196.967 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 11.7392347 0.0000000 0.0000000 0.0000000 4.1125831 0.0000000 0.0000000 0.0000000 7.1514678-------------------------- Born effective charges -------------------------- 1 Cs 1.3778743 0.0000000 0.0000000 0.0000000 1.4962057 0.0000000 0.0000000 0.0000000 1.3127124 2 Cs 1.3778743 0.0000000 0.0000000 0.0000000 1.4962057 0.0000000 0.0000000 0.0000000 1.3127124 3 Te -2.1687447 0.0000000 0.0000000 0.0000000 -0.9166750 0.0000000 0.0000000 0.0000000 -2.1866358 4 Te -2.1687447 0.0000000 0.0000000 0.0000000 -0.9166750 0.0000000 0.0000000 0.0000000 -2.1866358 5 Au 0.7908704 0.0000000 -1.8466590 0.0000000 -0.5795306 0.0000000 -0.4330680 0.0000000 0.8739234 6 Au 0.7908704 0.0000000 1.8466590 0.0000000 -0.5795306 0.0000000 0.4330680 0.0000000 0.8739234----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, 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[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 19:46:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:46:49]-------------------------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 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: Pmma (51)------------------------------ primitive cell ------------------------------Lattice vectors: a 6.001091989999999 0.000000000000000 0.000000000000000 b 0.000000000000000 5.349876400000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.169430370000000Atomic positions (fractional): 1 Cs 0.25000000000000 0.00000000000000 0.28630994279580 132.905 2 Cs 0.75000000000000 0.00000000000000 0.71369005720420 132.905 3 Te 0.75000000000000 0.50000000000000 0.29770690486898 127.600 4 Te 0.25000000000000 0.50000000000000 0.70229309513102 127.600 5 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 6 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967-------------------------------- supercell ---------------------------------Lattice vectors: a 18.003275969999997 0.000000000000000 0.000000000000000 b 0.000000000000000 16.049629200000005 0.000000000000000 c 0.000000000000000 0.000000000000000 14.338860739999999Atomic positions (fractional): 1 Cs 0.08333333333333 0.00000000000000 0.14315497139790 132.905 > 1 2 Cs 0.41666666666667 0.00000000000000 0.14315497139790 132.905 > 1 3 Cs 0.75000000000000 0.00000000000000 0.14315497139790 132.905 > 1 4 Cs 0.08333333333333 0.33333333333333 0.14315497139790 132.905 > 1 5 Cs 0.41666666666667 0.33333333333333 0.14315497139790 132.905 > 1 6 Cs 0.75000000000000 0.33333333333333 0.14315497139790 132.905 > 1 7 Cs 0.08333333333333 0.66666666666667 0.14315497139790 132.905 > 1 8 Cs 0.41666666666667 0.66666666666667 0.14315497139790 132.905 > 1 9 Cs 0.75000000000000 0.66666666666667 0.14315497139790 132.905 > 1 10 Cs 0.08333333333333 0.00000000000000 0.64315497139790 132.905 > 1 11 Cs 0.41666666666667 0.00000000000000 0.64315497139790 132.905 > 1 12 Cs 0.75000000000000 0.00000000000000 0.64315497139790 132.905 > 1 13 Cs 0.08333333333333 0.33333333333333 0.64315497139790 132.905 > 1 14 Cs 0.41666666666667 0.33333333333333 0.64315497139790 132.905 > 1 15 Cs 0.75000000000000 0.33333333333333 0.64315497139790 132.905 > 1 16 Cs 0.08333333333333 0.66666666666667 0.64315497139790 132.905 > 1 17 Cs 0.41666666666667 0.66666666666667 0.64315497139790 132.905 > 1 18 Cs 0.75000000000000 0.66666666666667 0.64315497139790 132.905 > 1 19 Cs 0.25000000000000 0.00000000000000 0.35684502860210 132.905 > 19 20 Cs 0.58333333333333 0.00000000000000 0.35684502860210 132.905 > 19 21 Cs 0.91666666666667 0.00000000000000 0.35684502860210 132.905 > 19 22 Cs 0.25000000000000 0.33333333333333 0.35684502860210 132.905 > 19 23 Cs 0.58333333333333 0.33333333333333 0.35684502860210 132.905 > 19 24 Cs 0.91666666666667 0.33333333333333 0.35684502860210 132.905 > 19 25 Cs 0.25000000000000 0.66666666666667 0.35684502860210 132.905 > 19 26 Cs 0.58333333333333 0.66666666666667 0.35684502860210 132.905 > 19 27 Cs 0.91666666666667 0.66666666666667 0.35684502860210 132.905 > 19 28 Cs 0.25000000000000 0.00000000000000 0.85684502860210 132.905 > 19 29 Cs 0.58333333333333 0.00000000000000 0.85684502860210 132.905 > 19 30 Cs 0.91666666666667 0.00000000000000 0.85684502860210 132.905 > 19 31 Cs 0.25000000000000 0.33333333333333 0.85684502860210 132.905 > 19 32 Cs 0.58333333333333 0.33333333333333 0.85684502860210 132.905 > 19 33 Cs 0.91666666666667 0.33333333333333 0.85684502860210 132.905 > 19 34 Cs 0.25000000000000 0.66666666666667 0.85684502860210 132.905 > 19 35 Cs 0.58333333333333 0.66666666666667 0.85684502860210 132.905 > 19 36 Cs 0.91666666666667 0.66666666666667 0.85684502860210 132.905 > 19 37 Te 0.25000000000000 0.16666666666667 0.14885345243449 127.600 > 37 38 Te 0.58333333333333 0.16666666666667 0.14885345243449 127.600 > 37 39 Te 0.91666666666667 0.16666666666667 0.14885345243449 127.600 > 37 40 Te 0.25000000000000 0.50000000000000 0.14885345243449 127.600 > 37 41 Te 0.58333333333333 0.50000000000000 0.14885345243449 127.600 > 37 42 Te 0.91666666666667 0.50000000000000 0.14885345243449 127.600 > 37 43 Te 0.25000000000000 0.83333333333333 0.14885345243449 127.600 > 37 44 Te 0.58333333333333 0.83333333333333 0.14885345243449 127.600 > 37 45 Te 0.91666666666667 0.83333333333333 0.14885345243449 127.600 > 37 46 Te 0.25000000000000 0.16666666666667 0.64885345243449 127.600 > 37 47 Te 0.58333333333333 0.16666666666667 0.64885345243449 127.600 > 37 48 Te 0.91666666666667 0.16666666666667 0.64885345243449 127.600 > 37 49 Te 0.25000000000000 0.50000000000000 0.64885345243449 127.600 > 37 50 Te 0.58333333333333 0.50000000000000 0.64885345243449 127.600 > 37 51 Te 0.91666666666667 0.50000000000000 0.64885345243449 127.600 > 37 52 Te 0.25000000000000 0.83333333333333 0.64885345243449 127.600 > 37 53 Te 0.58333333333333 0.83333333333333 0.64885345243449 127.600 > 37 54 Te 0.91666666666667 0.83333333333333 0.64885345243449 127.600 > 37 55 Te 0.08333333333333 0.16666666666667 0.35114654756551 127.600 > 55 56 Te 0.41666666666667 0.16666666666667 0.35114654756551 127.600 > 55 57 Te 0.75000000000000 0.16666666666667 0.35114654756551 127.600 > 55 58 Te 0.08333333333333 0.50000000000000 0.35114654756551 127.600 > 55 59 Te 0.41666666666667 0.50000000000000 0.35114654756551 127.600 > 55 60 Te 0.75000000000000 0.50000000000000 0.35114654756551 127.600 > 55 61 Te 0.08333333333333 0.83333333333333 0.35114654756551 127.600 > 55 62 Te 0.41666666666667 0.83333333333333 0.35114654756551 127.600 > 55 63 Te 0.75000000000000 0.83333333333333 0.35114654756551 127.600 > 55 64 Te 0.08333333333333 0.16666666666667 0.85114654756551 127.600 > 55 65 Te 0.41666666666667 0.16666666666667 0.85114654756551 127.600 > 55 66 Te 0.75000000000000 0.16666666666667 0.85114654756551 127.600 > 55 67 Te 0.08333333333333 0.50000000000000 0.85114654756551 127.600 > 55 68 Te 0.41666666666667 0.50000000000000 0.85114654756551 127.600 > 55 69 Te 0.75000000000000 0.50000000000000 0.85114654756551 127.600 > 55 70 Te 0.08333333333333 0.83333333333333 0.85114654756551 127.600 > 55 71 Te 0.41666666666667 0.83333333333333 0.85114654756551 127.600 > 55 72 Te 0.75000000000000 0.83333333333333 0.85114654756551 127.600 > 55 73 Au 0.00000000000000 0.16666666666667 0.00000000000000 196.967 > 73 74 Au 0.33333333333333 0.16666666666667 0.00000000000000 196.967 > 73 75 Au 0.66666666666667 0.16666666666667 0.00000000000000 196.967 > 73 76 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.33333333333333 0.50000000000000 0.00000000000000 196.967 > 73 78 Au 0.66666666666667 0.50000000000000 0.00000000000000 196.967 > 73 79 Au 0.00000000000000 0.83333333333333 0.00000000000000 196.967 > 73 80 Au 0.33333333333333 0.83333333333333 0.00000000000000 196.967 > 73 81 Au 0.66666666666667 0.83333333333333 0.00000000000000 196.967 > 73 82 Au 0.00000000000000 0.16666666666667 0.50000000000000 196.967 > 73 83 Au 0.33333333333333 0.16666666666667 0.50000000000000 196.967 > 73 84 Au 0.66666666666667 0.16666666666667 0.50000000000000 196.967 > 73 85 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 73 86 Au 0.33333333333333 0.50000000000000 0.50000000000000 196.967 > 73 87 Au 0.66666666666667 0.50000000000000 0.50000000000000 196.967 > 73 88 Au 0.00000000000000 0.83333333333333 0.50000000000000 196.967 > 73 89 Au 0.33333333333333 0.83333333333333 0.50000000000000 196.967 > 73 90 Au 0.66666666666667 0.83333333333333 0.50000000000000 196.967 > 73 91 Au 0.16666666666667 0.16666666666667 0.00000000000000 196.967 > 91 92 Au 0.50000000000000 0.16666666666667 0.00000000000000 196.967 > 91 93 Au 0.83333333333333 0.16666666666667 0.00000000000000 196.967 > 91 94 Au 0.16666666666667 0.50000000000000 0.00000000000000 196.967 > 91 95 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 91 96 Au 0.83333333333333 0.50000000000000 0.00000000000000 196.967 > 91 97 Au 0.16666666666667 0.83333333333333 0.00000000000000 196.967 > 91 98 Au 0.50000000000000 0.83333333333333 0.00000000000000 196.967 > 91 99 Au 0.83333333333333 0.83333333333333 0.00000000000000 196.967 > 91 100 Au 0.16666666666667 0.16666666666667 0.50000000000000 196.967 > 91 101 Au 0.50000000000000 0.16666666666667 0.50000000000000 196.967 > 91 102 Au 0.83333333333333 0.16666666666667 0.50000000000000 196.967 > 91 103 Au 0.16666666666667 0.50000000000000 0.50000000000000 196.967 > 91 104 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 91 105 Au 0.83333333333333 0.50000000000000 0.50000000000000 196.967 > 91 106 Au 0.16666666666667 0.83333333333333 0.50000000000000 196.967 > 91 107 Au 0.50000000000000 0.83333333333333 0.50000000000000 196.967 > 91 108 Au 0.83333333333333 0.83333333333333 0.50000000000000 196.967 > 91----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 11.7392347 0.0000000 0.0000000 0.0000000 4.1125831 0.0000000 0.0000000 0.0000000 7.1514678-------------------------- Born effective charges -------------------------- 1 Cs 1.3778743 0.0000000 0.0000000 0.0000000 1.4962057 0.0000000 0.0000000 0.0000000 1.3127124 2 Cs 1.3778743 0.0000000 0.0000000 0.0000000 1.4962057 0.0000000 0.0000000 0.0000000 1.3127124 3 Te -2.1687447 0.0000000 0.0000000 0.0000000 -0.9166750 0.0000000 0.0000000 0.0000000 -2.1866358 4 Te -2.1687447 0.0000000 0.0000000 0.0000000 -0.9166750 0.0000000 0.0000000 0.0000000 -2.1866358 5 Au 0.7908704 0.0000000 -1.8466590 0.0000000 -0.5795306 0.0000000 -0.4330680 0.0000000 0.8739234 6 Au 0.7908704 0.0000000 1.8466590 0.0000000 -0.5795306 0.0000000 0.4330680 0.0000000 0.8739234----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz)Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 9 7 ]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: 0.68, Number of G-points: 299, Lambda: 0.20Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/100) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating 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 1.101 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.452 ( 0.000 0.000 0.000) 0.000 1.453 ( 0.000 0.000 0.000) 0.000 1.514 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.872 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 3.353 ( 0.000 0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 6.033 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/100) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.207 ( 10.147 0.000 0.000) 10.147 0.241 ( 12.105 0.000 0.000) 12.105 0.318 ( 15.384 0.000 0.000) 15.384 1.145 ( 3.612 0.000 0.000) 3.612 1.223 ( -1.960 0.000 0.000) 1.960 1.387 ( -4.485 0.000 0.000) 4.485 1.447 ( -4.777 0.000 0.000) 4.777 1.494 ( 2.942 0.000 0.000) 2.942 1.543 ( -1.632 0.000 0.000) 1.632 1.627 ( 1.576 0.000 0.000) 1.576 1.668 ( 3.993 0.000 0.000) 3.993 1.839 ( -1.931 0.000 0.000) 1.931 1.868 ( -0.393 0.000 0.000) 0.393 2.134 ( -2.981 0.000 0.000) 2.981 3.419 ( 6.002 0.000 0.000) 6.002 4.594 ( -7.444 0.000 0.000) 7.444 5.238 ( 7.218 0.000 0.000) 7.218 6.017 ( -1.511 0.000 0.000) 1.511======================= Grid point 2 (3/100) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.424 ( 10.566 0.000 0.000) 10.566 0.503 ( 12.740 0.000 0.000) 12.740 0.640 ( 15.378 0.000 0.000) 15.378 1.169 ( -3.847 0.000 0.000) 3.847 1.201 ( 0.091 0.000 0.000) 0.091 1.327 ( -6.690 0.000 0.000) 6.690 1.364 ( 4.642 0.000 0.000) 4.642 1.487 ( -3.390 0.000 0.000) 3.390 1.531 ( -0.273 0.000 0.000) 0.273 1.663 ( 1.733 0.000 0.000) 1.733 1.748 ( 3.420 0.000 0.000) 3.420 1.788 ( -2.519 0.000 0.000) 2.519 1.855 ( -0.876 0.000 0.000) 0.876 2.046 ( -5.368 0.000 0.000) 5.368 3.583 ( 9.208 0.000 0.000) 9.208 4.412 ( -9.630 0.000 0.000) 9.630 5.411 ( 8.929 0.000 0.000) 8.929 5.969 ( -3.183 0.000 0.000) 3.183======================= Grid point 3 (4/100) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 80Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.643 ( 10.366 0.000 0.000) 10.366 0.759 ( 11.601 0.000 0.000) 11.601 0.948 ( 13.702 0.000 0.000) 13.702 1.033 ( -8.000 0.000 0.000) 8.000 1.173 ( -7.773 0.000 0.000) 7.773 1.225 ( 1.860 0.000 0.000) 1.860 1.411 ( -3.740 0.000 0.000) 3.740 1.461 ( -6.241 0.000 0.000) 6.241 1.519 ( 8.704 0.000 0.000) 8.704 1.698 ( 1.565 0.000 0.000) 1.565 1.750 ( -1.179 0.000 0.000) 1.179 1.808 ( 2.407 0.000 0.000) 2.407 1.822 ( -3.061 0.000 0.000) 3.061 1.925 ( -5.425 0.000 0.000) 5.425 3.786 ( 9.989 0.000 0.000) 9.989 4.205 ( -10.090 0.000 0.000) 10.090 5.595 ( 8.476 0.000 0.000) 8.476 5.883 ( -5.064 0.000 0.000) 5.064======================= Grid point 4 (5/100) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.850 ( -9.448 0.000 0.000) 9.448 0.850 ( 9.448 0.000 0.000) 9.448 0.979 ( -9.390 0.000 0.000) 9.390 0.979 ( 9.390 0.000 0.000) 9.390 1.206 ( -7.512 0.000 0.000) 7.512 1.206 ( 7.512 0.000 0.000) 7.512 1.353 ( -0.033 0.000 0.000) 0.033 1.353 ( 0.033 0.000 0.000) 0.033 1.699 ( -8.067 0.000 0.000) 8.067 1.699 ( 8.067 0.000 0.000) 8.067 1.727 ( -1.221 0.000 0.000) 1.221 1.727 ( 1.221 0.000 0.000) 1.221 1.853 ( -2.138 0.000 0.000) 2.138 1.853 ( 2.138 0.000 0.000) 2.138 3.995 ( -10.057 0.000 0.000) 10.057 3.995 ( 10.057 0.000 0.000) 10.057 5.757 ( -6.976 0.000 0.000) 6.976 5.757 ( 6.976 0.000 0.000) 6.976======================= Grid point 9 (6/100) =======================q-point: ( 0.00 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.154 ( 0.000 7.671 0.000) 7.671 0.214 ( 0.000 10.317 0.000) 10.317 0.373 ( 0.000 17.399 0.000) 17.399 1.116 ( 0.000 0.861 0.000) 0.861 1.253 ( 0.000 0.282 0.000) 0.282 1.344 ( 0.000 -5.074 0.000) 5.074 1.360 ( 0.000 -1.437 0.000) 1.437 1.492 ( 0.000 -1.794 0.000) 1.794 1.557 ( 0.000 4.766 0.000) 4.766 1.589 ( 0.000 -1.777 0.000) 1.777 1.612 ( 0.000 0.111 0.000) 0.111 1.894 ( 0.000 2.879 0.000) 2.879 2.013 ( 0.000 2.219 0.000) 2.219 2.547 ( 0.000 -2.027 0.000) 2.027 3.353 ( 0.000 -0.067 0.000) 0.067 4.683 ( 0.000 -0.062 0.000) 0.062 4.968 ( 0.000 0.036 0.000) 0.036 6.032 ( 0.000 -0.015 0.000) 0.015======================= Grid point 10 (7/100) =======================q-point: ( 0.12 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.202 ( 3.723 6.627 0.000) 7.601 0.288 ( 10.226 4.247 0.000) 11.073 0.523 ( 10.541 12.675 0.000) 16.485 1.152 ( 2.868 0.296 0.000) 2.883 1.204 ( -2.894 -1.737 0.000) 3.375 1.346 ( -1.269 -2.419 0.000) 2.732 1.426 ( -2.546 -2.028 0.000) 3.255 1.492 ( 1.646 -3.196 0.000) 3.595 1.543 ( 0.887 3.152 0.000) 3.274 1.609 ( 0.169 -0.950 0.000) 0.965 1.649 ( 3.424 -1.153 0.000) 3.613 1.878 ( -1.461 3.147 0.000) 3.470 1.948 ( -4.141 4.601 0.000) 6.190 2.210 ( -9.456 5.495 0.000) 10.937 3.418 ( 5.984 -0.085 0.000) 5.984 4.586 ( -7.226 -0.667 0.000) 7.257 5.200 ( 10.102 -2.726 0.000) 10.463 6.017 ( -1.515 -0.017 0.000) 1.515======================= Grid point 11 (8/100) =======================q-point: ( 0.25 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.369 ( 10.537 -1.420 0.000) 10.632 0.527 ( 12.138 2.321 0.000) 12.357 0.760 ( 11.905 8.344 0.000) 14.538 1.132 ( -4.056 -2.908 0.000) 4.991 1.198 ( -0.144 -0.769 0.000) 0.782 1.327 ( -6.034 0.124 0.000) 6.035 1.355 ( 4.340 -0.782 0.000) 4.410 1.468 ( -3.134 -1.816 0.000) 3.622 1.559 ( -0.647 2.396 0.000) 2.482 1.633 ( 1.571 -2.546 0.000) 2.991 1.716 ( 3.014 -1.416 0.000) 3.330 1.841 ( -1.685 3.443 0.000) 3.833 1.884 ( -2.301 2.340 0.000) 3.282 2.073 ( -5.649 2.383 0.000) 6.131 3.582 ( 9.182 -0.129 0.000) 9.183 4.407 ( -9.478 -0.385 0.000) 9.486 5.399 ( 9.336 -1.125 0.000) 9.403 5.968 ( -3.218 -0.049 0.000) 3.219======================= Grid point 12 (9/100) =======================q-point: ( 0.38 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( 11.125 -2.694 0.000) 11.446 0.775 ( 11.375 1.548 0.000) 11.480 1.002 ( 10.579 3.787 0.000) 11.236 1.005 ( -7.774 -2.451 0.000) 8.152 1.185 ( -7.146 1.240 0.000) 7.253 1.205 ( 1.030 -1.865 0.000) 2.130 1.397 ( -3.118 -1.100 0.000) 3.307 1.469 ( -0.121 -0.467 0.000) 0.482 1.513 ( 1.964 0.617 0.000) 2.059 1.659 ( 0.562 -3.359 0.000) 3.406 1.766 ( 1.374 1.452 0.000) 1.999 1.826 ( 0.709 1.623 0.000) 1.771 1.837 ( -2.544 1.230 0.000) 2.826 1.956 ( -5.312 2.646 0.000) 5.934 3.784 ( 9.970 -0.175 0.000) 9.971 4.202 ( -10.050 -0.235 0.000) 10.053 5.588 ( 8.649 -0.678 0.000) 8.676 5.881 ( -5.154 -0.167 0.000) 5.156======================= Grid point 13 (10/100) =======================q-point: (-0.50 0.11 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.820 ( -9.830 -2.390 0.000) 10.116 0.820 ( 9.830 -2.390 0.000) 10.116 0.991 ( -9.165 1.162 0.000) 9.239 0.991 ( 9.165 1.162 0.000) 9.239 1.199 ( -3.909 -1.303 0.000) 4.120 1.199 ( 3.909 -1.303 0.000) 4.120 1.373 ( -2.558 2.203 0.000) 3.376 1.373 ( 2.558 2.203 0.000) 3.376 1.629 ( -4.187 -4.168 0.000) 5.908 1.629 ( 4.187 -4.168 0.000) 5.908 1.786 ( -1.544 3.027 0.000) 3.398 1.786 ( 1.544 3.027 0.000) 3.398 1.869 ( -3.056 1.547 0.000) 3.425 1.869 ( 3.056 1.547 0.000) 3.425 3.992 ( -10.046 -0.200 0.000) 10.048 3.992 ( 10.046 -0.200 0.000) 10.048 5.753 ( -7.113 -0.387 0.000) 7.124 5.753 ( 7.113 -0.387 0.000) 7.124======================= Grid point 18 (11/100) =======================q-point: ( 0.00 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.320 ( 0.000 8.309 0.000) 8.309 0.427 ( 0.000 10.085 0.000) 10.085 0.707 ( 0.000 14.163 0.000) 14.163 1.107 ( 0.000 -2.062 0.000) 2.062 1.246 ( 0.000 -4.320 0.000) 4.320 1.281 ( 0.000 2.250 0.000) 2.250 1.314 ( 0.000 -2.987 0.000) 2.987 1.458 ( 0.000 -0.876 0.000) 0.876 1.553 ( 0.000 -1.353 0.000) 1.353 1.616 ( 0.000 0.182 0.000) 0.182 1.647 ( 0.000 3.833 0.000) 3.833 1.962 ( 0.000 3.410 0.000) 3.410 2.069 ( 0.000 2.870 0.000) 2.870 2.484 ( 0.000 -3.980 0.000) 3.980 3.351 ( 0.000 -0.107 0.000) 0.107 4.682 ( 0.000 -0.093 0.000) 0.093 4.969 ( 0.000 0.054 0.000) 0.054 6.032 ( 0.000 -0.024 0.000) 0.024======================= Grid point 19 (12/100) =======================q-point: ( 0.12 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.402 ( -1.221 10.689 0.000) 10.758 0.405 ( 7.429 6.762 0.000) 10.046 0.777 ( 5.899 11.080 0.000) 12.553 1.132 ( 2.092 -2.547 0.000) 3.296 1.158 ( -4.765 -2.496 0.000) 5.379 1.318 ( 0.304 -0.309 0.000) 0.434 1.366 ( 2.041 -3.625 0.000) 4.160 1.444 ( -0.921 -1.114 0.000) 1.445 1.584 ( 2.970 0.628 0.000) 3.035 1.594 ( -1.701 -0.500 0.000) 1.773 1.656 ( 0.709 2.113 0.000) 2.228 1.949 ( -1.239 3.449 0.000) 3.665 2.027 ( -3.894 3.132 0.000) 4.997 2.290 ( -10.933 1.639 0.000) 11.055 3.416 ( 5.944 -0.125 0.000) 5.945 4.574 ( -7.436 -0.383 0.000) 7.446 5.150 ( 11.228 -1.916 0.000) 11.390 6.016 ( -1.526 -0.026 0.000) 1.526======================= Grid point 20 (13/100) =======================q-point: ( 0.25 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.429 ( 4.525 6.656 0.000) 8.049 0.598 ( 10.522 4.525 0.000) 11.454 0.919 ( 7.204 6.142 0.000) 9.467 1.063 ( -4.596 -3.480 0.000) 5.765 1.165 ( 0.114 -2.364 0.000) 2.367 1.331 ( 2.528 -1.644 0.000) 3.016 1.340 ( -3.820 1.436 0.000) 4.081 1.415 ( -2.342 -3.171 0.000) 3.942 1.573 ( -0.021 -2.869 0.000) 2.869 1.617 ( -1.162 2.931 0.000) 3.153 1.704 ( 4.448 0.245 0.000) 4.455 1.913 ( -2.166 3.270 0.000) 3.922 1.934 ( -4.201 2.151 0.000) 4.720 2.128 ( -5.696 2.531 0.000) 6.232 3.578 ( 9.113 -0.190 0.000) 9.115 4.398 ( -9.263 -0.420 0.000) 9.273 5.370 ( 10.016 -1.488 0.000) 10.126 5.967 ( -3.306 -0.075 0.000) 3.307======================= Grid point 21 (14/100) =======================q-point: ( 0.38 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.580 ( 9.122 1.311 0.000) 9.216 0.823 ( 10.615 3.006 0.000) 11.033 0.946 ( -6.918 -2.924 0.000) 7.511 1.054 ( 4.999 0.565 0.000) 5.031 1.153 ( -0.542 -2.879 0.000) 2.930 1.221 ( -7.080 1.695 0.000) 7.280 1.386 ( 0.349 0.735 0.000) 0.813 1.419 ( 4.702 -3.712 0.000) 5.991 1.558 ( -3.822 2.804 0.000) 4.740 1.573 ( -0.534 -4.619 0.000) 4.650 1.804 ( 4.657 2.053 0.000) 5.090 1.864 ( -2.439 1.271 0.000) 2.751 1.868 ( -1.653 2.270 0.000) 2.808 2.019 ( -5.119 3.016 0.000) 5.941 3.779 ( 9.922 -0.265 0.000) 9.926 4.196 ( -9.982 -0.314 0.000) 9.987 5.570 ( 9.053 -0.995 0.000) 9.107 5.877 ( -5.377 -0.252 0.000) 5.383======================= Grid point 22 (15/100) =======================q-point: (-0.50 0.22 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( -9.127 -1.399 0.000) 9.234 0.776 ( 9.127 -1.399 0.000) 9.234 1.028 ( -8.523 2.404 0.000) 8.856 1.028 ( 8.523 2.404 0.000) 8.856 1.142 ( -0.733 -3.954 0.000) 4.022 1.142 ( 0.733 -3.954 0.000) 4.022 1.435 ( -3.526 2.906 0.000) 4.569 1.435 ( 3.526 2.906 0.000) 4.569 1.539 ( -2.527 -4.204 0.000) 4.905 1.539 ( 2.527 -4.204 0.000) 4.905 1.838 ( -0.068 1.978 0.000) 1.979 1.838 ( 0.068 1.978 0.000) 1.979 1.914 ( -4.837 2.590 0.000) 5.487 1.914 ( 4.837 2.590 0.000) 5.487 3.987 ( -10.030 -0.294 0.000) 10.035 3.987 ( 10.030 -0.294 0.000) 10.035 5.743 ( -7.450 -0.578 0.000) 7.472 5.743 ( 7.450 -0.578 0.000) 7.472======================= Grid point 27 (16/100) =======================q-point: ( 0.00 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( 0.000 8.143 0.000) 8.143 0.627 ( 0.000 8.961 0.000) 8.961 0.935 ( 0.000 7.353 0.000) 7.353 1.038 ( 0.000 -4.287 0.000) 4.287 1.169 ( 0.000 -2.935 0.000) 2.935 1.237 ( 0.000 -4.277 0.000) 4.277 1.323 ( 0.000 1.334 0.000) 1.334 1.479 ( 0.000 3.092 0.000) 3.092 1.542 ( 0.000 0.321 0.000) 0.321 1.619 ( 0.000 0.169 0.000) 0.169 1.713 ( 0.000 2.490 0.000) 2.490 2.025 ( 0.000 2.507 0.000) 2.507 2.125 ( 0.000 2.426 0.000) 2.426 2.386 ( 0.000 -5.200 0.000) 5.200 3.349 ( 0.000 -0.099 0.000) 0.099 4.680 ( 0.000 -0.078 0.000) 0.078 4.970 ( 0.000 0.046 0.000) 0.046 6.032 ( 0.000 -0.022 0.000) 0.022======================= Grid point 28 (17/100) =======================q-point: ( 0.12 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( 5.596 7.397 0.000) 9.275 0.616 ( -1.068 9.583 0.000) 9.642 0.952 ( 1.570 5.246 0.000) 5.476 1.059 ( 1.772 -4.217 0.000) 4.574 1.104 ( -4.788 -2.489 0.000) 5.396 1.279 ( 3.186 -4.525 0.000) 5.535 1.316 ( -1.194 -0.143 0.000) 1.203 1.460 ( -1.839 2.809 0.000) 3.358 1.588 ( -2.793 -0.167 0.000) 2.798 1.597 ( 4.790 0.934 0.000) 4.880 1.706 ( -0.764 2.152 0.000) 2.284 2.012 ( -1.296 2.461 0.000) 2.781 2.079 ( -4.478 1.778 0.000) 4.818 2.285 ( -6.823 -1.570 0.000) 7.002 3.414 ( 5.911 -0.105 0.000) 5.912 4.569 ( -7.785 -0.090 0.000) 7.785 5.121 ( 10.560 -0.997 0.000) 10.607 6.016 ( -1.538 -0.024 0.000) 1.538======================= Grid point 29 (18/100) =======================q-point: ( 0.25 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( 0.363 8.952 0.000) 8.960 0.707 ( 8.487 5.666 0.000) 10.204 0.990 ( 1.718 0.418 0.000) 1.769 0.996 ( -4.926 -2.775 0.000) 5.654 1.104 ( 1.426 -3.406 0.000) 3.692 1.290 ( -0.303 -2.048 0.000) 2.071 1.339 ( 1.354 -3.548 0.000) 3.798 1.399 ( -3.066 3.796 0.000) 4.879 1.525 ( -2.725 -1.718 0.000) 3.222 1.671 ( -1.778 2.138 0.000) 2.781 1.720 ( 5.709 1.089 0.000) 5.812 1.965 ( -5.261 0.782 0.000) 5.318 1.971 ( -2.561 2.282 0.000) 3.430 2.169 ( -4.645 1.317 0.000) 4.828 3.574 ( 9.029 -0.159 0.000) 9.031 4.391 ( -9.217 -0.237 0.000) 9.220 5.342 ( 10.401 -1.140 0.000) 10.463 5.965 ( -3.405 -0.066 0.000) 3.405======================= Grid point 30 (19/100) =======================q-point: ( 0.38 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.653 ( 4.636 5.337 0.000) 7.069 0.889 ( 0.781 0.582 0.000) 0.974 0.896 ( 2.953 0.703 0.000) 3.036 1.021 ( 1.383 -3.622 0.000) 3.877 1.100 ( -1.484 -1.808 0.000) 2.339 1.246 ( -7.152 1.127 0.000) 7.240 1.329 ( 3.588 -4.746 0.000) 5.950 1.435 ( 3.534 3.217 0.000) 4.779 1.476 ( -2.094 -4.531 0.000) 4.991 1.612 ( -3.647 2.123 0.000) 4.220 1.845 ( 5.940 1.748 0.000) 6.192 1.884 ( -2.347 0.607 0.000) 2.424 1.913 ( -2.786 1.822 0.000) 3.329 2.073 ( -4.830 2.059 0.000) 5.251 3.774 ( 9.868 -0.230 0.000) 9.870 4.190 ( -9.957 -0.234 0.000) 9.960 5.550 ( 9.459 -0.835 0.000) 9.495 5.872 ( -5.624 -0.218 0.000) 5.628======================= Grid point 31 (20/100) =======================q-point: (-0.50 0.33 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( -6.125 1.053 0.000) 6.215 0.772 ( 6.125 1.053 0.000) 6.215 1.044 ( -0.942 -4.828 0.000) 4.919 1.044 ( 0.942 -4.828 0.000) 4.919 1.093 ( -5.592 3.533 0.000) 6.614 1.093 ( 5.592 3.533 0.000) 6.614 1.409 ( -3.604 -4.880 0.000) 6.067 1.409 ( 3.604 -4.880 0.000) 6.067 1.526 ( -4.323 2.351 0.000) 4.921 1.526 ( 4.323 2.351 0.000) 4.921 1.870 ( -0.905 1.168 0.000) 1.478 1.870 ( 0.905 1.168 0.000) 1.478 1.965 ( -5.488 2.096 0.000) 5.874 1.965 ( 5.488 2.096 0.000) 5.874 3.981 ( -10.033 -0.246 0.000) 10.036 3.981 ( 10.033 -0.246 0.000) 10.036 5.731 ( -7.817 -0.495 0.000) 7.832 5.731 ( 7.817 -0.495 0.000) 7.832======================= Grid point 36 (21/100) =======================q-point: ( 0.00 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.639 ( 0.000 4.877 0.000) 4.877 0.779 ( 0.000 4.741 0.000) 4.741 0.947 ( 0.000 -3.525 0.000) 3.525 1.020 ( 0.000 1.516 0.000) 1.516 1.127 ( 0.000 -1.045 0.000) 1.045 1.152 ( 0.000 -3.094 0.000) 3.094 1.336 ( 0.000 0.161 0.000) 0.161 1.555 ( 0.000 0.559 0.000) 0.559 1.558 ( 0.000 3.046 0.000) 3.046 1.622 ( 0.000 0.068 0.000) 0.068 1.748 ( 0.000 0.864 0.000) 0.864 2.062 ( 0.000 0.905 0.000) 0.905 2.167 ( 0.000 1.555 0.000) 1.555 2.287 ( 0.000 -3.500 0.000) 3.500 3.347 ( 0.000 -0.040 0.000) 0.040 4.679 ( 0.000 -0.030 0.000) 0.030 4.970 ( 0.000 0.018 0.000) 0.018 6.031 ( 0.000 -0.009 0.000) 0.009======================= Grid point 37 (22/100) =======================q-point: ( 0.12 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.691 ( 4.702 4.675 0.000) 6.631 0.780 ( -0.147 5.307 0.000) 5.309 0.970 ( 2.178 -3.479 0.000) 4.104 0.998 ( -1.943 -0.105 0.000) 1.946 1.066 ( -5.004 -0.982 0.000) 5.100 1.198 ( 3.870 -2.516 0.000) 4.616 1.311 ( -2.219 -0.194 0.000) 2.227 1.531 ( -2.362 2.691 0.000) 3.581 1.586 ( -3.311 -0.060 0.000) 3.311 1.616 ( 5.082 0.599 0.000) 5.118 1.737 ( -1.083 0.789 0.000) 1.340 2.047 ( -1.377 0.879 0.000) 1.633 2.099 ( -5.926 0.283 0.000) 5.932 2.251 ( -2.772 -1.171 0.000) 3.009 3.412 ( 5.896 -0.040 0.000) 5.896 4.569 ( -7.934 -0.003 0.000) 7.934 5.107 ( 10.001 -0.312 0.000) 10.006 6.016 ( -1.545 -0.010 0.000) 1.545======================= Grid point 38 (23/100) =======================q-point: ( 0.25 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 148Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.772 ( -0.306 6.664 0.000) 6.671 0.815 ( 6.678 3.921 0.000) 7.744 0.949 ( -2.439 -3.559 0.000) 4.315 0.954 ( -5.142 -1.133 0.000) 5.266 1.032 ( 3.460 -2.882 0.000) 4.503 1.257 ( -2.550 -0.915 0.000) 2.709 1.281 ( 3.018 -1.612 0.000) 3.422 1.474 ( -2.802 2.556 0.000) 3.793 1.501 ( -4.023 -0.734 0.000) 4.090 1.701 ( -2.237 0.731 0.000) 2.353 1.740 ( 6.281 0.583 0.000) 6.308 1.970 ( -5.472 -0.102 0.000) 5.473 2.004 ( -2.744 0.814 0.000) 2.863 2.185 ( -3.529 0.337 0.000) 3.545 3.572 ( 8.972 -0.061 0.000) 8.972 4.388 ( -9.258 -0.066 0.000) 9.258 5.325 ( 10.518 -0.417 0.000) 10.527 5.964 ( -3.468 -0.026 0.000) 3.468======================= Grid point 39 (24/100) =======================q-point: ( 0.38 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( 1.218 6.652 0.000) 6.762 0.864 ( -3.386 -0.669 0.000) 3.452 0.917 ( -0.047 -6.042 0.000) 6.042 0.940 ( 4.092 0.922 0.000) 4.195 1.097 ( 2.649 1.410 0.000) 3.001 1.235 ( 1.274 -3.656 0.000) 3.872 1.276 ( -3.485 1.424 0.000) 3.764 1.395 ( -4.392 -2.714 0.000) 5.163 1.491 ( 2.701 1.614 0.000) 3.146 1.642 ( -3.371 0.753 0.000) 3.454 1.872 ( 6.225 0.691 0.000) 6.263 1.891 ( -2.007 0.075 0.000) 2.008 1.939 ( -3.197 0.679 0.000) 3.269 2.101 ( -4.560 0.690 0.000) 4.612 3.770 ( 9.832 -0.090 0.000) 9.832 4.187 ( -9.968 -0.082 0.000) 9.969 5.537 ( 9.698 -0.320 0.000) 9.703 5.868 ( -5.781 -0.085 0.000) 5.782======================= Grid point 40 (25/100) =======================q-point: (-0.50 0.44 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 92Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.812 ( -1.732 2.231 0.000) 2.825 0.812 ( 1.732 2.231 0.000) 2.825 0.949 ( -2.191 -3.609 0.000) 4.222 0.949 ( 2.191 -3.609 0.000) 4.222 1.178 ( -5.069 4.198 0.000) 6.581 1.178 ( 5.069 4.198 0.000) 6.581 1.303 ( -4.337 -4.784 0.000) 6.457 1.303 ( 4.337 -4.784 0.000) 6.457 1.565 ( -3.877 1.043 0.000) 4.015 1.565 ( 3.877 1.043 0.000) 4.015 1.887 ( -1.473 0.408 0.000) 1.529 1.887 ( 1.473 0.408 0.000) 1.529 1.995 ( -5.580 0.757 0.000) 5.631 1.995 ( 5.580 0.757 0.000) 5.631 3.978 ( -10.045 -0.094 0.000) 10.045 3.978 ( 10.045 -0.094 0.000) 10.045 5.724 ( -8.047 -0.192 0.000) 8.050 5.724 ( 8.047 -0.192 0.000) 8.050======================= Grid point 81 (26/100) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.135 ( 0.000 0.000 7.725) 7.725 0.246 ( 0.000 0.000 11.671) 11.671 0.352 ( 0.000 0.000 16.898) 16.898 1.059 ( 0.000 0.000 -4.242) 4.242 1.331 ( 0.000 0.000 -3.420) 3.420 1.447 ( 0.000 0.000 -0.584) 0.584 1.478 ( 0.000 0.000 -3.164) 3.164 1.483 ( 0.000 0.000 2.267) 2.267 1.614 ( 0.000 0.000 -2.038) 2.038 1.629 ( 0.000 0.000 1.675) 1.675 1.632 ( 0.000 0.000 2.150) 2.150 1.883 ( 0.000 0.000 1.000) 1.000 1.897 ( 0.000 0.000 1.911) 1.911 2.150 ( 0.000 0.000 -1.527) 1.527 3.375 ( 0.000 0.000 1.981) 1.981 4.692 ( 0.000 0.000 0.723) 0.723 4.976 ( 0.000 0.000 0.820) 0.820 6.179 ( 0.000 0.000 -0.253) 0.253======================= Grid point 82 (27/100) =======================q-point: ( 0.12 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.125 ( 2.087 0.000 5.128) 5.536 0.261 ( 9.212 0.000 5.199) 10.578 0.537 ( 10.603 0.000 11.564) 15.689 1.106 ( 4.146 0.000 -3.974) 5.743 1.256 ( -5.075 0.000 0.873) 5.150 1.368 ( -3.333 0.000 -2.961) 4.458 1.386 ( -4.599 0.000 0.008) 4.599 1.493 ( -0.488 0.000 -1.246) 1.338 1.612 ( 0.318 0.000 3.065) 3.081 1.625 ( 0.141 0.000 0.238) 0.276 1.678 ( 3.257 0.000 1.031) 3.417 1.860 ( -2.499 0.000 1.946) 3.167 1.883 ( -0.039 0.000 1.327) 1.328 2.123 ( -2.596 0.000 -1.149) 2.839 3.449 ( 5.622 0.000 2.164) 6.024 4.599 ( -7.562 0.000 0.496) 7.578 5.166 ( 10.817 0.000 -4.153) 11.587 6.074 ( -4.934 0.000 3.247) 5.906======================= Grid point 83 (28/100) =======================q-point: ( 0.25 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 145Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.356 ( 14.597 0.000 -7.813) 16.556 0.468 ( 10.345 0.000 4.343) 11.219 0.758 ( 10.562 0.000 5.802) 12.050 1.172 ( -1.233 0.000 -0.220) 1.253 1.195 ( -1.518 0.000 -1.543) 2.165 1.291 ( -4.083 0.000 -1.648) 4.403 1.327 ( 2.241 0.000 -2.941) 3.697 1.444 ( -3.820 0.000 -1.100) 3.975 1.608 ( -1.314 0.000 2.820) 3.111 1.657 ( 2.377 0.000 0.318) 2.398 1.737 ( 1.878 0.000 -0.997) 2.126 1.798 ( -3.136 0.000 0.920) 3.268 1.883 ( 0.082 0.000 2.387) 2.388 2.048 ( -4.313 0.000 0.188) 4.317 3.595 ( 8.191 0.000 0.922) 8.243 4.412 ( -9.944 0.000 0.048) 9.944 5.378 ( 9.800 0.000 -2.778) 10.186 5.984 ( -4.301 0.000 1.241) 4.476======================= Grid point 84 (29/100) =======================q-point: ( 0.38 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.660 ( 13.989 0.000 -6.968) 15.628 0.683 ( 10.101 0.000 3.843) 10.807 0.972 ( 9.627 0.000 -0.024) 9.627 1.059 ( -7.543 0.000 2.452) 7.931 1.118 ( -6.802 0.000 -4.568) 8.194 1.239 ( -1.258 0.000 0.127) 1.264 1.370 ( -1.877 0.000 0.048) 1.877 1.462 ( 8.225 0.000 -5.052) 9.652 1.537 ( -5.440 0.000 3.847) 6.663 1.701 ( 1.690 0.000 0.484) 1.758 1.735 ( -2.568 0.000 -4.283) 4.994 1.750 ( -1.310 0.000 -0.001) 1.310 1.890 ( 0.659 0.000 3.914) 3.969 1.961 ( -3.507 0.000 2.780) 4.475 3.780 ( 9.417 0.000 -0.572) 9.435 4.198 ( -10.418 0.000 -0.624) 10.437 5.574 ( 8.911 0.000 -1.896) 9.110 5.882 ( -5.684 0.000 -0.153) 5.686======================= Grid point 85 (30/100) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.884 ( -9.112 0.000 3.230) 9.668 0.884 ( 9.112 0.000 3.230) 9.668 0.922 ( -10.933 0.000 -4.751) 11.921 0.922 ( 10.933 0.000 -4.751) 11.921 1.156 ( -6.753 0.000 -3.933) 7.814 1.156 ( 6.753 0.000 -3.933) 7.814 1.414 ( -5.279 0.000 4.328) 6.826 1.414 ( 5.279 0.000 4.328) 6.826 1.628 ( -7.181 0.000 -5.417) 8.995 1.628 ( 7.181 0.000 -5.417) 8.995 1.729 ( -1.052 0.000 0.197) 1.070 1.729 ( 1.052 0.000 0.197) 1.070 1.911 ( -1.471 0.000 4.209) 4.459 1.911 ( 1.471 0.000 4.209) 4.459 3.984 ( -10.079 0.000 -1.038) 10.132 3.984 ( 10.079 0.000 -1.038) 10.132 5.745 ( -7.425 0.000 -1.124) 7.509 5.745 ( 7.425 0.000 -1.124) 7.509======================= Grid point 90 (31/100) =======================q-point: ( 0.00 0.11 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.227 ( 0.000 5.643 5.276) 7.725 0.326 ( 0.000 6.755 8.798) 11.092 0.494 ( 0.000 11.973 10.731) 16.078 1.085 ( 0.000 2.087 -4.219) 4.707 1.287 ( 0.000 -3.630 -3.416) 4.985 1.392 ( 0.000 -6.495 3.912) 7.582 1.407 ( 0.000 -2.131 2.289) 3.128 1.513 ( 0.000 -2.562 2.195) 3.373 1.550 ( 0.000 4.054 -0.552) 4.091 1.613 ( 0.000 -1.739 2.364) 2.935 1.631 ( 0.000 0.114 1.655) 1.659 1.909 ( 0.000 2.249 1.347) 2.622 1.986 ( 0.000 3.580 -2.249) 4.228 2.287 ( 0.000 7.230 -11.618) 13.684 3.374 ( 0.000 -0.076 1.972) 1.974 4.686 ( 0.000 -0.336 0.603) 0.691 4.976 ( 0.000 0.033 0.817) 0.817 6.126 ( 0.000 -3.197 3.320) 4.609======================= Grid point 91 (32/100) =======================q-point: ( 0.12 0.11 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.223 ( -0.787 7.965 4.634) 9.248 0.316 ( 5.984 4.627 3.906) 8.513 0.637 ( 9.175 8.440 8.419) 15.043 1.117 ( 3.028 0.790 -3.768) 4.898 1.241 ( -5.007 -1.441 1.895) 5.544 1.291 ( -1.417 -3.823 -2.833) 4.965 1.431 ( -4.315 0.942 0.078) 4.417 1.478 ( 0.405 -1.439 -0.859) 1.725 1.596 ( 2.080 -0.183 2.984) 3.642 1.617 ( -0.539 -0.561 0.743) 1.076 1.662 ( 2.977 -1.257 1.311) 3.488 1.888 ( -1.965 2.508 0.970) 3.330 1.942 ( -2.625 3.904 -0.369) 4.719 2.173 ( -5.645 3.940 -2.866) 7.457 3.445 ( 5.672 -0.331 2.055) 6.042 4.592 ( -7.433 -0.593 0.607) 7.482 5.153 ( 10.947 -1.048 -3.010) 11.401 6.063 ( -3.848 -0.820 3.017) 4.958======================= Grid point 92 (33/100) =======================q-point: ( 0.25 0.11 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.357 ( 11.507 1.416 -2.149) 11.791 0.491 ( 10.071 2.161 0.805) 10.331 0.827 ( 8.839 5.464 3.731) 11.041 1.144 ( -2.476 -2.483 0.647) 3.565 1.188 ( -1.608 -0.809 -1.582) 2.397 1.276 ( 0.837 -0.677 -2.980) 3.169 1.346 ( -1.791 0.952 -1.138) 2.325 1.443 ( -3.412 -0.367 -0.873) 3.541 1.598 ( -1.201 -0.852 0.793) 1.673 1.646 ( 1.998 -0.622 2.138) 2.992 1.718 ( 2.296 -1.259 0.247) 2.630 1.833 ( -3.036 2.848 -0.655) 4.214 1.905 ( -1.021 1.810 1.825) 2.766 2.072 ( -4.545 2.078 -0.127) 4.999 3.592 ( 8.236 -0.235 0.839) 8.282 4.408 ( -9.814 -0.360 0.077) 9.821 5.370 ( 9.956 -0.785 -2.474) 10.289 5.982 ( -4.218 -0.183 1.142) 4.374======================= Grid point 93 (34/100) =======================q-point: ( 0.38 0.11 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( 12.092 -2.313 -0.017) 12.311 0.718 ( 11.409 2.095 -2.463) 11.858 0.984 ( 2.746 -0.300 -0.988) 2.933 1.050 ( -2.577 0.180 2.091) 3.324 1.126 ( -5.339 0.496 -4.118) 6.761 1.225 ( -2.906 -1.157 0.102) 3.129 1.381 ( -0.908 0.883 0.752) 1.473 1.444 ( 6.618 -1.802 -4.081) 7.982 1.539 ( -4.061 0.302 2.102) 4.583 1.669 ( -0.410 -2.403 1.231) 2.731 1.752 ( 0.819 0.728 -0.883) 1.407 1.773 ( -2.352 2.604 -3.135) 4.705 1.897 ( 0.383 0.638 3.619) 3.695 1.983 ( -3.763 1.917 2.100) 4.717 3.778 ( 9.426 -0.192 -0.583) 9.446 4.195 ( -10.380 -0.224 -0.613) 10.400 5.568 ( 9.022 -0.560 -1.781) 9.213 5.880 ( -5.741 -0.192 -0.174) 5.747======================= Grid point 94 (35/100) =======================q-point: (-0.50 0.11 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.841 ( -9.449 -2.790 1.546) 9.973 0.841 ( 9.449 -2.790 1.546) 9.973 0.950 ( -9.834 1.813 -2.842) 10.396 0.950 ( 9.834 1.813 -2.842) 10.396 1.151 ( -4.851 -0.876 -3.858) 6.260 1.151 ( 4.851 -0.876 -3.858) 6.260 1.422 ( -4.471 0.922 3.378) 5.679 1.422 ( 4.471 0.922 3.378) 5.679 1.599 ( -5.910 -2.366 -2.802) 6.955 1.599 ( 5.910 -2.366 -2.802) 6.955 1.755 ( -0.181 2.136 -1.501) 2.617 1.755 ( 0.181 2.136 -1.501) 2.617 1.923 ( -2.037 1.016 3.738) 4.377 1.923 ( 2.037 1.016 3.738) 4.377 3.981 ( -10.072 -0.191 -1.027) 10.126 3.981 ( 10.072 -0.191 -1.027) 10.126 5.741 ( -7.528 -0.353 -1.090) 7.614 5.741 ( 7.528 -0.353 -1.090) 7.614======================= Grid point 99 (36/100) =======================q-point: ( 0.00 0.22 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.354 ( 0.000 6.770 2.937) 7.380 0.491 ( 0.000 8.595 5.683) 10.304 0.759 ( 0.000 12.032 4.922) 13.000 1.117 ( 0.000 0.050 -1.755) 1.755 1.204 ( 0.000 -3.974 -2.963) 4.957 1.304 ( 0.000 -1.449 2.839) 3.188 1.356 ( 0.000 -2.893 3.011) 4.175 1.482 ( 0.000 -0.805 1.703) 1.884 1.575 ( 0.000 -1.458 2.113) 2.567 1.626 ( 0.000 2.154 -0.297) 2.175 1.638 ( 0.000 1.553 0.391) 1.601 1.967 ( 0.000 3.011 0.381) 3.035 2.048 ( 0.000 2.682 -1.992) 3.341 2.357 ( 0.000 0.081 -9.469) 9.470 3.372 ( 0.000 -0.121 1.949) 1.953 4.682 ( 0.000 -0.128 0.269) 0.298 4.977 ( 0.000 0.049 0.808) 0.810 6.079 ( 0.000 -1.414 3.210) 3.508======================= Grid point 100 (37/100) =======================q-point: ( 0.12 0.22 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.391 ( 3.075 7.380 0.852) 8.041 0.454 ( -0.918 8.714 3.804) 9.552 0.830 ( 5.231 8.837 4.141) 11.073 1.117 ( 0.499 -1.307 -2.548) 2.907 1.183 ( -3.700 -3.769 2.726) 5.944 1.256 ( 0.375 0.585 -3.670) 3.736 1.403 ( 0.267 -3.175 2.139) 3.838 1.454 ( -1.938 -0.570 0.543) 2.091 1.607 ( 2.348 0.160 1.599) 2.845 1.608 ( -1.175 -0.138 1.443) 1.866 1.653 ( 1.267 1.172 -0.162) 1.733 1.949 ( -1.672 3.086 -0.064) 3.510 2.012 ( -3.194 2.770 -1.358) 4.441 2.240 ( -7.242 1.913 -4.042) 8.512 3.437 ( 5.647 -0.351 1.807) 5.940 4.581 ( -7.523 -0.418 0.646) 7.562 5.131 ( 10.583 -0.995 -1.415) 10.724 6.047 ( -2.616 -0.663 2.363) 3.587======================= Grid point 101 (38/100) =======================q-point: ( 0.25 0.22 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.445 ( 4.510 6.755 1.311) 8.227 0.559 ( 8.966 4.323 -1.996) 10.152 0.933 ( 4.087 3.750 0.188) 5.550 1.082 ( -2.930 -3.098 1.323) 4.465 1.160 ( -0.632 -2.053 -0.588) 2.228 1.276 ( 2.197 0.837 -2.997) 3.809 1.357 ( -3.571 0.275 0.277) 3.592 1.416 ( -2.040 -2.185 0.459) 3.024 1.572 ( -1.186 -1.749 -0.222) 2.125 1.648 ( -0.282 0.999 2.324) 2.545 1.704 ( 4.103 0.183 0.196) 4.112 1.897 ( -3.228 2.950 -1.535) 4.634 1.944 ( -2.670 1.783 0.923) 3.341 2.120 ( -4.697 2.244 -0.750) 5.259 3.586 ( 8.314 -0.319 0.658) 8.346 4.399 ( -9.619 -0.405 0.122) 9.628 5.349 ( 10.206 -1.080 -1.810) 10.422 5.978 ( -4.079 -0.239 0.915) 4.187======================= Grid point 102 (39/100) =======================q-point: ( 0.38 0.22 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.598 ( 9.219 1.102 1.534) 9.411 0.771 ( 10.688 3.039 -3.831) 11.754 0.947 ( -4.267 -2.437 0.066) 4.914 1.055 ( 1.445 -0.816 -0.322) 1.690 1.122 ( -2.424 -1.267 -2.826) 3.933 1.212 ( -7.246 0.259 -1.025) 7.322 1.387 ( 4.068 -3.447 -2.817) 6.031 1.408 ( 2.173 1.788 2.098) 3.509 1.541 ( -1.897 -1.113 -0.719) 2.314 1.623 ( -2.233 -1.034 3.351) 4.158 1.780 ( 2.519 1.824 -1.426) 3.421 1.832 ( -2.434 2.833 -2.649) 4.579 1.912 ( -0.137 0.622 2.810) 2.881 2.029 ( -4.168 2.296 0.845) 4.833 3.773 ( 9.443 -0.282 -0.602) 9.466 4.190 ( -10.311 -0.300 -0.587) 10.332 5.553 ( 9.283 -0.828 -1.506) 9.441 5.874 ( -5.887 -0.286 -0.223) 5.898======================= Grid point 103 (40/100) =======================q-point: (-0.50 0.22 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.792 ( -8.725 -1.616 1.494) 8.999 0.792 ( 8.725 -1.616 1.494) 8.999 0.994 ( -9.262 2.445 -2.775) 9.974 0.994 ( 9.262 2.445 -2.775) 9.974 1.107 ( -2.486 -3.282 -3.045) 5.121 1.107 ( 2.486 -3.282 -3.045) 5.121 1.440 ( -1.947 -0.293 -0.419) 2.013 1.440 ( 1.947 -0.293 -0.419) 2.013 1.552 ( -3.871 -1.229 1.597) 4.364 1.552 ( 3.871 -1.229 1.597) 4.364 1.804 ( -0.637 2.421 -2.314) 3.409 1.804 ( 0.637 2.421 -2.314) 3.409 1.949 ( -3.298 1.409 2.474) 4.357 1.949 ( 3.298 1.409 2.474) 4.357 3.976 ( -10.063 -0.277 -0.996) 10.116 3.976 ( 10.063 -0.277 -0.996) 10.116 5.732 ( -7.782 -0.529 -1.005) 7.865 5.732 ( 7.782 -0.529 -1.005) 7.865======================= Grid point 108 (41/100) =======================q-point: ( 0.00 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.504 ( 0.000 7.437 0.770) 7.477 0.668 ( 0.000 8.062 3.695) 8.868 0.936 ( 0.000 3.330 -0.660) 3.394 1.085 ( 0.000 -1.405 4.295) 4.519 1.129 ( 0.000 -3.165 -2.717) 4.171 1.287 ( 0.000 -3.610 3.648) 5.132 1.329 ( 0.000 2.701 0.597) 2.766 1.476 ( 0.000 0.556 0.374) 0.670 1.568 ( 0.000 0.849 1.890) 2.072 1.636 ( 0.000 0.168 1.527) 1.537 1.694 ( 0.000 2.336 -1.898) 3.010 2.022 ( 0.000 2.105 -0.526) 2.170 2.097 ( 0.000 2.004 -2.588) 3.274 2.320 ( 0.000 -3.011 -5.481) 6.253 3.369 ( 0.000 -0.112 1.922) 1.925 4.680 ( 0.000 -0.026 0.195) 0.196 4.978 ( 0.000 0.042 0.799) 0.801 6.059 ( 0.000 -0.553 2.314) 2.379======================= Grid point 109 (42/100) =======================q-point: ( 0.12 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.541 ( 3.754 7.219 -0.856) 8.181 0.643 ( -2.071 8.712 2.363) 9.261 0.951 ( 1.119 1.596 -1.042) 2.210 1.069 ( -0.940 -2.601 -0.830) 2.888 1.114 ( -2.375 -2.398 2.960) 4.489 1.286 ( 2.092 0.478 0.532) 2.210 1.337 ( -0.725 -1.847 2.252) 3.002 1.454 ( -2.153 1.054 -0.328) 2.420 1.602 ( -2.870 -0.185 1.391) 3.194 1.617 ( 4.203 0.860 1.403) 4.513 1.693 ( -0.244 1.955 -1.213) 2.313 2.004 ( -1.831 1.946 -1.134) 2.903 2.057 ( -3.661 1.583 -1.811) 4.380 2.250 ( -4.951 -0.685 -3.056) 5.858 3.431 ( 5.547 -0.221 1.594) 5.775 4.575 ( -7.775 -0.130 0.576) 7.797 5.114 ( 9.899 -0.615 -0.513) 9.931 6.037 ( -2.114 -0.350 1.770) 2.779======================= Grid point 110 (43/100) =======================q-point: ( 0.25 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( 0.035 8.224 0.809) 8.264 0.665 ( 7.519 5.726 -3.147) 9.961 0.959 ( -1.120 -0.954 -2.008) 2.489 1.021 ( -2.290 -3.037 0.444) 3.830 1.102 ( 0.592 -3.253 0.128) 3.309 1.283 ( -1.579 -0.855 -0.417) 1.844 1.365 ( -1.420 -2.299 1.618) 3.149 1.391 ( 0.312 3.443 0.341) 3.474 1.533 ( -3.222 -1.671 0.734) 3.703 1.677 ( -1.314 1.452 0.170) 1.965 1.722 ( 5.373 1.290 0.394) 5.539 1.941 ( -3.831 0.940 -2.176) 4.505 1.978 ( -3.343 1.584 0.324) 3.713 2.157 ( -4.042 1.245 -1.100) 4.370 3.580 ( 8.350 -0.242 0.497) 8.368 4.393 ( -9.561 -0.238 0.137) 9.565 5.328 ( 10.319 -0.857 -1.195) 10.423 5.973 ( -4.000 -0.181 0.693) 4.064======================= Grid point 111 (44/100) =======================q-point: ( 0.38 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.659 ( 4.817 4.528 0.665) 6.644 0.841 ( 8.094 3.425 -4.004) 9.657 0.900 ( -3.330 -1.948 0.374) 3.876 1.004 ( 0.223 -3.935 -1.596) 4.252 1.087 ( -2.164 -1.585 -1.148) 2.918 1.229 ( -7.423 1.248 -1.777) 7.734 1.304 ( 2.793 -4.206 -2.142) 5.484 1.451 ( -0.777 0.433 0.118) 0.897 1.490 ( 1.840 -1.337 2.673) 3.510 1.636 ( -2.651 1.402 2.036) 3.625 1.821 ( 3.088 1.999 -1.603) 4.013 1.881 ( -1.484 1.528 -1.802) 2.790 1.921 ( -1.182 0.375 1.392) 1.864 2.071 ( -4.348 1.637 -0.173) 4.649 3.767 ( 9.451 -0.236 -0.609) 9.474 4.184 ( -10.278 -0.224 -0.561) 10.296 5.537 ( 9.550 -0.701 -1.215) 9.652 5.869 ( -6.056 -0.244 -0.273) 6.068======================= Grid point 112 (45/100) =======================q-point: (-0.50 0.33 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( -6.127 0.643 1.036) 6.248 0.782 ( 6.127 0.643 1.036) 6.248 1.007 ( -2.744 -3.789 -3.337) 5.746 1.007 ( 2.744 -3.789 -3.337) 5.746 1.072 ( -4.974 2.799 -1.831) 5.994 1.072 ( 4.974 2.799 -1.831) 5.994 1.384 ( -4.046 -4.347 -2.149) 6.316 1.384 ( 4.046 -4.347 -2.149) 6.316 1.567 ( -3.858 1.769 3.281) 5.365 1.567 ( 3.858 1.769 3.281) 5.365 1.849 ( -1.287 1.758 -1.852) 2.860 1.849 ( 1.287 1.758 -1.852) 2.860 1.976 ( -4.577 1.115 0.864) 4.789 1.976 ( 4.577 1.115 0.864) 4.789 3.971 ( -10.068 -0.229 -0.957) 10.116 3.971 ( 10.068 -0.229 -0.957) 10.116 5.721 ( -8.062 -0.454 -0.915) 8.126 5.721 ( 8.062 -0.454 -0.915) 8.126======================= Grid point 117 (46/100) =======================q-point: ( 0.00 0.44 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.645 ( 0.000 5.129 -0.015) 5.129 0.805 ( 0.000 4.287 2.354) 4.890 0.901 ( 0.000 -3.602 -3.574) 5.074 1.076 ( 0.000 -1.760 -2.634) 3.168 1.094 ( 0.000 0.824 6.107) 6.163 1.222 ( 0.000 -2.062 4.411) 4.869 1.363 ( 0.000 0.408 2.681) 2.712 1.512 ( 0.000 1.862 -2.363) 3.008 1.595 ( 0.000 1.159 1.622) 1.993 1.638 ( 0.000 0.062 1.520) 1.521 1.727 ( 0.000 0.821 -2.094) 2.249 2.049 ( 0.000 0.511 -1.760) 1.832 2.130 ( 0.000 1.012 -3.097) 3.258 2.259 ( 0.000 -2.095 -2.429) 3.208 3.367 ( 0.000 -0.045 1.903) 1.903 4.680 ( 0.000 -0.001 0.236) 0.236 4.979 ( 0.000 0.016 0.794) 0.794 6.053 ( 0.000 -0.150 1.880) 1.886======================= Grid point 118 (47/100) =======================q-point: ( 0.12 0.44 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.678 ( 3.357 5.078 -1.257) 6.215 0.792 ( -1.289 4.864 1.015) 5.133 0.906 ( 0.617 -3.667 -4.026) 5.481 1.027 ( -2.879 -1.550 -0.787) 3.363 1.086 ( -3.012 -0.649 3.622) 4.755 1.252 ( 3.718 -1.523 4.753) 6.223 1.335 ( -2.598 -0.010 2.372) 3.518 1.500 ( -1.770 2.207 -2.491) 3.770 1.600 ( -3.447 -0.042 1.380) 3.713 1.635 ( 4.069 0.600 1.189) 4.281 1.723 ( -0.481 0.796 -1.363) 1.650 2.025 ( -2.548 0.245 -2.786) 3.783 2.079 ( -3.977 0.571 -1.284) 4.218 2.231 ( -2.300 -0.692 -1.795) 2.999 3.428 ( 5.486 -0.073 1.492) 5.686 4.574 ( -7.916 -0.015 0.529) 7.933 5.105 ( 9.450 -0.206 -0.137) 9.454 6.032 ( -1.959 -0.107 1.468) 2.451======================= Grid point 119 (48/100) =======================q-point: ( 0.25 0.44 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( -1.066 5.764 -1.027) 5.951 0.782 ( 6.146 4.674 -2.751) 8.197 0.912 ( -0.965 -3.508 -2.915) 4.662 0.959 ( -3.567 -2.026 -0.481) 4.130 1.034 ( -0.127 -2.773 0.887) 2.914 1.265 ( -3.470 -0.397 1.087) 3.658 1.325 ( 0.980 -1.287 2.993) 3.402 1.463 ( -0.162 2.422 -0.506) 2.480 1.508 ( -4.983 -0.721 0.902) 5.115 1.701 ( -1.285 0.689 -0.317) 1.492 1.745 ( 5.623 0.665 0.528) 5.686 1.943 ( -4.335 -0.291 -2.613) 5.070 2.004 ( -3.365 0.732 -0.134) 3.446 2.173 ( -3.245 0.345 -1.140) 3.457 3.577 ( 8.349 -0.086 0.417) 8.360 4.389 ( -9.586 -0.068 0.133) 9.587 5.316 ( 10.329 -0.319 -0.851) 10.369 5.971 ( -3.978 -0.066 0.566) 4.019======================= Grid point 120 (49/100) =======================q-point: ( 0.38 0.44 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.770 ( 1.843 5.673 -1.190) 6.083 0.865 ( -2.590 -1.115 -0.335) 2.840 0.893 ( 1.093 -2.144 -1.835) 3.026 0.915 ( 2.048 -1.205 -1.804) 2.984 1.069 ( 2.321 -0.055 -2.195) 3.195 1.220 ( 0.280 -2.458 -1.161) 2.732 1.267 ( -4.963 1.271 -1.471) 5.331 1.399 ( -5.305 -2.455 0.116) 5.847 1.519 ( 3.881 1.325 3.024) 5.095 1.660 ( -2.526 0.679 1.507) 3.018 1.859 ( 2.942 1.608 -1.213) 3.565 1.886 ( 1.231 -0.808 -0.768) 1.661 1.932 ( -3.289 0.512 -0.548) 3.373 2.094 ( -4.346 0.565 -0.665) 4.433 3.764 ( 9.450 -0.090 -0.605) 9.470 4.181 ( -10.282 -0.079 -0.548) 10.297 5.526 ( 9.708 -0.270 -1.037) 9.767 5.865 ( -6.168 -0.095 -0.304) 6.176======================= Grid point 121 (50/100) =======================q-point: (-0.50 0.44 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.815 ( -2.134 2.136 0.328) 3.037 0.815 ( 2.134 2.136 0.328) 3.037 0.919 ( -2.165 -3.608 -2.491) 4.889 0.919 ( 2.165 -3.608 -2.491) 4.889 1.150 ( -5.476 3.670 -2.617) 7.092 1.150 ( 5.476 3.670 -2.617) 7.092 1.289 ( -4.977 -4.097 -1.327) 6.581 1.289 ( 4.977 -4.097 -1.327) 6.581 1.597 ( -3.463 0.849 2.807) 4.538 1.597 ( 3.463 0.849 2.807) 4.538 1.874 ( -1.665 0.641 -1.215) 2.159 1.874 ( 1.665 0.641 -1.215) 2.159 1.992 ( -5.361 0.400 -0.295) 5.384 1.992 ( 5.361 0.400 -0.295) 5.384 3.968 ( -10.080 -0.087 -0.930) 10.123 3.968 ( 10.080 -0.087 -0.930) 10.123 5.714 ( -8.239 -0.177 -0.859) 8.286 5.714 ( 8.239 -0.177 -0.859) 8.286======================= Grid point 162 (51/100) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.313 ( 0.000 0.000 9.970) 9.970 0.452 ( 0.000 0.000 8.710) 8.710 0.657 ( 0.000 0.000 13.261) 13.261 0.936 ( 0.000 0.000 -7.940) 7.940 1.257 ( 0.000 0.000 -3.669) 3.669 1.408 ( 0.000 0.000 -3.371) 3.371 1.433 ( 0.000 0.000 -0.735) 0.735 1.525 ( 0.000 0.000 1.792) 1.792 1.554 ( 0.000 0.000 -3.739) 3.739 1.669 ( 0.000 0.000 2.022) 2.022 1.691 ( 0.000 0.000 3.437) 3.437 1.905 ( 0.000 0.000 0.954) 0.954 1.939 ( 0.000 0.000 2.003) 2.003 2.110 ( 0.000 0.000 -2.360) 2.360 3.422 ( 0.000 0.000 2.439) 2.439 4.709 ( 0.000 0.000 0.900) 0.900 4.996 ( 0.000 0.000 1.030) 1.030 6.172 ( 0.000 0.000 -0.324) 0.324======================= Grid point 163 (52/100) =======================q-point: ( 0.12 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.337 ( -7.077 0.000 11.530) 13.529 0.402 ( 7.497 0.000 8.576) 11.391 0.726 ( 4.198 0.000 6.829) 8.016 0.989 ( 4.854 0.000 -7.576) 8.998 1.219 ( -3.629 0.000 -2.835) 4.605 1.362 ( -4.402 0.000 0.912) 4.496 1.389 ( -3.766 0.000 0.245) 3.774 1.460 ( 0.556 0.000 -1.745) 1.832 1.631 ( 1.942 0.000 -0.487) 2.002 1.644 ( -1.333 0.000 1.223) 1.809 1.708 ( 1.104 0.000 1.822) 2.130 1.904 ( -3.025 0.000 2.103) 3.684 1.912 ( 0.716 0.000 1.394) 1.567 2.092 ( -1.567 0.000 -1.726) 2.331 3.487 ( 5.096 0.000 1.572) 5.334 4.612 ( -7.934 0.000 0.708) 7.965 5.116 ( 9.248 0.000 -1.147) 9.319 6.113 ( -4.640 0.000 0.932) 4.733======================= Grid point 164 (53/100) =======================q-point: ( 0.25 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 145Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.314 ( 6.998 0.000 4.504) 8.322 0.585 ( 9.508 0.000 7.016) 11.817 0.811 ( 4.314 0.000 -0.777) 4.383 1.117 ( 6.365 0.000 -5.609) 8.483 1.134 ( -4.195 0.000 -3.081) 5.205 1.298 ( -3.978 0.000 0.516) 4.011 1.299 ( -2.406 0.000 1.147) 2.666 1.447 ( -2.508 0.000 1.560) 2.954 1.612 ( -0.171 0.000 -1.010) 1.024 1.683 ( 2.091 0.000 0.997) 2.317 1.713 ( -1.123 0.000 -1.268) 1.694 1.823 ( -4.436 0.000 1.399) 4.651 1.934 ( 1.329 0.000 2.421) 2.762 2.051 ( -2.110 0.000 0.125) 2.114 3.609 ( 6.564 0.000 0.360) 6.574 4.414 ( -10.650 0.000 0.128) 10.651 5.324 ( 10.213 0.000 -2.320) 10.473 6.005 ( -5.631 0.000 0.721) 5.677======================= Grid point 165 (54/100) =======================q-point: ( 0.38 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( 13.815 0.000 -2.400) 14.022 0.783 ( 9.306 0.000 5.816) 10.974 0.920 ( 6.196 0.000 -4.825) 7.854 1.027 ( -6.737 0.000 -3.856) 7.763 1.119 ( -5.880 0.000 3.040) 6.619 1.212 ( -6.311 0.000 -2.185) 6.679 1.346 ( 7.818 0.000 -5.958) 9.829 1.420 ( 1.178 0.000 3.662) 3.847 1.588 ( -3.440 0.000 1.311) 3.682 1.650 ( -4.904 0.000 -4.008) 6.333 1.717 ( 1.106 0.000 0.912) 1.434 1.751 ( -1.586 0.000 0.115) 1.591 1.963 ( 1.346 0.000 3.169) 3.443 2.013 ( -1.456 0.000 2.240) 2.672 3.764 ( 8.382 0.000 -0.968) 8.437 4.183 ( -11.183 0.000 -0.721) 11.206 5.531 ( 9.576 0.000 -2.107) 9.805 5.876 ( -6.843 0.000 -0.375) 6.854======================= Grid point 166 (55/100) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.831 ( -11.761 0.000 -3.622) 12.306 0.831 ( 11.761 0.000 -3.622) 12.306 0.967 ( -8.209 0.000 4.667) 9.442 0.967 ( 8.209 0.000 4.667) 9.443 1.065 ( -7.246 0.000 -4.884) 8.739 1.065 ( 7.246 0.000 -4.884) 8.739 1.488 ( -4.825 0.000 2.924) 5.642 1.488 ( 4.825 0.000 2.924) 5.642 1.516 ( -7.733 0.000 -5.476) 9.475 1.516 ( 7.733 0.000 -5.476) 9.475 1.735 ( -0.675 0.000 0.420) 0.795 1.735 ( 0.675 0.000 0.420) 0.795 1.988 ( -1.105 0.000 3.211) 3.396 1.988 ( 1.105 0.000 3.211) 3.396 3.958 ( -10.220 0.000 -1.322) 10.306 3.958 ( 10.220 0.000 -1.322) 10.306 5.718 ( -8.314 0.000 -1.388) 8.429 5.718 ( 8.314 0.000 -1.388) 8.429======================= Grid point 171 (56/100) =======================q-point: ( 0.00 0.11 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.361 ( 0.000 3.544 8.318) 9.042 0.501 ( 0.000 4.360 7.865) 8.992 0.719 ( 0.000 5.619 9.917) 11.398 0.969 ( 0.000 3.165 -6.539) 7.264 1.218 ( 0.000 -3.192 -3.313) 4.601 1.390 ( 0.000 -1.766 -1.996) 2.665 1.440 ( 0.000 -0.040 0.996) 0.997 1.521 ( 0.000 -2.141 -1.800) 2.797 1.541 ( 0.000 1.686 -0.216) 1.700 1.670 ( 0.000 0.063 2.002) 2.003 1.679 ( 0.000 -1.359 4.041) 4.263 1.921 ( 0.000 1.349 -1.087) 1.732 1.967 ( 0.000 2.248 1.238) 2.566 2.147 ( 0.000 2.962 -4.253) 5.183 3.421 ( 0.000 -0.096 2.428) 2.430 4.704 ( 0.000 -0.437 0.970) 1.064 4.996 ( 0.000 0.026 1.026) 1.026 6.156 ( 0.000 -1.344 0.516) 1.439======================= Grid point 172 (57/100) =======================q-point: ( 0.12 0.11 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.382 ( -3.990 3.480 9.612) 10.974 0.437 ( 3.003 3.610 7.612) 8.944 0.780 ( 3.702 4.663 4.720) 7.598 1.008 ( 3.754 1.800 -6.611) 7.813 1.206 ( -2.041 -1.115 -2.578) 3.472 1.309 ( -4.328 -3.056 1.925) 5.637 1.430 ( -4.335 1.852 -0.340) 4.727 1.457 ( 0.921 -0.244 -0.950) 1.345 1.623 ( 3.260 -0.500 -0.323) 3.314 1.639 ( -2.514 -0.311 1.469) 2.928 1.699 ( 1.404 -1.006 2.404) 2.960 1.901 ( -2.185 0.707 -0.334) 2.321 1.950 ( -0.925 2.354 1.511) 2.947 2.118 ( -2.241 2.128 -2.521) 3.988 3.483 ( 5.009 -0.341 1.635) 5.280 4.607 ( -7.866 -0.448 0.810) 7.921 5.114 ( 9.122 -0.146 -0.946) 9.173 6.105 ( -4.209 -0.739 1.154) 4.426======================= Grid point 173 (58/100) =======================q-point: ( 0.25 0.11 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.359 ( 5.357 4.141 4.097) 7.914 0.575 ( 8.243 -0.463 6.245) 10.352 0.850 ( 3.332 2.979 -1.722) 4.790 1.110 ( 4.620 -0.853 -4.650) 6.610 1.135 ( -3.906 0.146 -2.604) 4.697 1.261 ( -0.788 -1.511 1.296) 2.141 1.335 ( -4.762 1.474 -0.073) 4.985 1.452 ( -1.823 0.316 1.965) 2.699 1.593 ( -1.233 -1.477 -0.525) 1.994 1.680 ( 2.179 -0.072 0.357) 2.209 1.723 ( 0.764 0.188 0.147) 0.800 1.824 ( -4.988 0.578 -0.193) 5.025 1.946 ( 0.502 1.007 2.137) 2.415 2.068 ( -2.407 1.404 -0.337) 2.807 3.606 ( 6.643 -0.307 0.369) 6.660 4.410 ( -10.567 -0.301 0.166) 10.572 5.320 ( 10.170 -0.310 -2.121) 10.394 6.002 ( -5.520 -0.284 0.710) 5.573======================= Grid point 174 (59/100) =======================q-point: ( 0.38 0.11 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 12.822 1.395 -1.793) 13.022 0.760 ( 9.200 -1.538 4.648) 10.422 0.931 ( 4.104 0.345 -4.202) 5.884 1.035 ( -5.910 0.863 -3.411) 6.878 1.106 ( -4.480 -1.278 2.269) 5.182 1.201 ( -6.945 -0.894 -1.842) 7.241 1.342 ( 6.532 -0.512 -5.324) 8.442 1.432 ( 0.923 0.987 3.126) 3.406 1.560 ( -2.542 -1.573 0.352) 3.010 1.689 ( -6.165 2.074 -1.470) 6.669 1.716 ( 1.425 0.327 -0.220) 1.478 1.746 ( -0.135 -0.049 -0.140) 0.201 1.964 ( 1.122 0.062 2.871) 3.083 2.023 ( -1.836 0.834 1.674) 2.621 3.762 ( 8.424 -0.183 -0.946) 8.479 4.181 ( -11.145 -0.198 -0.706) 11.169 5.528 ( 9.590 -0.336 -1.993) 9.800 5.874 ( -6.856 -0.217 -0.380) 6.870======================= Grid point 175 (60/100) =======================q-point: (-0.50 0.11 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -10.495 -0.334 -2.419) 10.775 0.828 ( 10.495 -0.334 -2.419) 10.775 0.956 ( -7.396 -0.656 3.045) 8.025 0.956 ( 7.396 -0.656 3.045) 8.025 1.066 ( -5.232 -0.329 -4.183) 6.707 1.066 ( 5.232 -0.329 -4.183) 6.707 1.452 ( -2.677 -2.204 -1.593) 3.816 1.452 ( 2.677 -2.204 -1.593) 3.816 1.553 ( -5.355 2.168 -0.492) 5.798 1.553 ( 5.355 2.168 -0.492) 5.798 1.740 ( -0.784 0.597 -0.141) 0.995 1.740 ( 0.784 0.597 -0.141) 0.995 1.990 ( -1.365 0.166 2.805) 3.124 1.990 ( 1.365 0.166 2.805) 3.124 3.957 ( -10.212 -0.156 -1.297) 10.295 3.957 ( 10.212 -0.156 -1.297) 10.295 5.715 ( -8.353 -0.278 -1.346) 8.466 5.715 ( 8.353 -0.278 -1.346) 8.466======================= Grid point 180 (61/100) =======================q-point: ( 0.00 0.22 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.436 ( 0.000 3.789 5.581) 6.746 0.617 ( 0.000 6.464 6.161) 8.930 0.844 ( 0.000 4.798 0.777) 4.860 1.068 ( 0.000 6.443 -0.309) 6.450 1.145 ( 0.000 -3.543 -2.801) 4.517 1.341 ( 0.000 -2.445 0.305) 2.464 1.417 ( 0.000 -2.017 3.059) 3.664 1.497 ( 0.000 -0.027 -0.687) 0.688 1.590 ( 0.000 2.649 -2.473) 3.624 1.638 ( 0.000 -2.251 4.334) 4.884 1.671 ( 0.000 0.107 1.948) 1.951 1.953 ( 0.000 1.452 -3.194) 3.508 2.015 ( 0.000 2.302 0.252) 2.316 2.201 ( 0.000 1.774 -5.644) 5.916 3.418 ( 0.000 -0.153 2.399) 2.404 4.695 ( 0.000 -0.314 0.955) 1.006 4.997 ( 0.000 0.038 1.015) 1.016 6.127 ( 0.000 -1.354 1.519) 2.035======================= Grid point 181 (62/100) =======================q-point: ( 0.12 0.22 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.454 ( 1.411 3.675 5.548) 6.803 0.554 ( -3.488 7.017 5.698) 9.689 0.875 ( 1.816 3.198 -1.251) 3.885 1.049 ( -0.260 1.194 -3.370) 3.585 1.200 ( 2.468 1.850 -0.842) 3.197 1.249 ( -4.784 -2.608 2.936) 6.190 1.439 ( 0.413 -1.504 0.217) 1.575 1.457 ( -3.396 0.549 0.824) 3.537 1.627 ( 3.139 1.025 -0.699) 3.376 1.634 ( -3.030 -0.116 1.427) 3.352 1.669 ( 1.765 -1.647 2.388) 3.395 1.926 ( -2.477 1.341 -2.961) 4.087 1.998 ( -1.453 2.188 0.722) 2.724 2.163 ( -2.923 1.799 -3.432) 4.854 3.475 ( 4.802 -0.424 1.729) 5.121 4.597 ( -7.840 -0.419 0.925) 7.905 5.110 ( 8.817 -0.193 -0.519) 8.834 6.087 ( -3.453 -0.862 1.431) 3.836======================= Grid point 182 (63/100) =======================q-point: ( 0.25 0.22 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.475 ( 2.700 6.721 2.645) 7.711 0.584 ( 5.796 1.534 4.099) 7.263 0.900 ( 0.813 1.302 -3.554) 3.871 1.071 ( 1.509 -2.785 -2.893) 4.290 1.142 ( -3.724 -0.038 -0.995) 3.855 1.248 ( 0.319 0.634 0.454) 0.842 1.357 ( -5.550 0.624 -0.345) 5.595 1.454 ( 0.603 -0.040 3.678) 3.727 1.565 ( -2.730 -1.058 -0.337) 2.947 1.682 ( 1.504 0.014 0.600) 1.619 1.713 ( 2.684 -0.381 0.675) 2.793 1.853 ( -4.446 1.769 -2.815) 5.552 1.968 ( -1.069 0.993 1.446) 2.054 2.101 ( -2.855 1.621 -1.126) 3.471 3.598 ( 6.808 -0.409 0.389) 6.831 4.403 ( -10.426 -0.361 0.233) 10.435 5.312 ( 10.050 -0.452 -1.647) 10.194 5.995 ( -5.288 -0.397 0.663) 5.344======================= Grid point 183 (64/100) =======================q-point: ( 0.38 0.22 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.614 ( 9.700 2.746 -0.202) 10.083 0.743 ( 8.781 0.245 1.962) 9.001 0.922 ( 0.930 -1.114 -2.808) 3.161 1.051 ( -4.553 -0.677 -1.299) 4.783 1.066 ( -2.666 -1.571 -0.846) 3.208 1.183 ( -7.926 -0.694 -1.659) 8.127 1.316 ( 3.553 -2.116 -3.516) 5.428 1.451 ( -1.221 0.449 0.772) 1.513 1.543 ( 0.695 0.147 1.677) 1.821 1.684 ( -2.408 -0.964 2.427) 3.552 1.759 ( 1.294 1.286 -1.062) 2.111 1.767 ( -2.174 3.071 -3.226) 4.957 1.962 ( 0.627 -0.347 2.105) 2.223 2.044 ( -2.637 1.092 0.523) 2.902 3.757 ( 8.518 -0.258 -0.888) 8.568 4.176 ( -11.071 -0.266 -0.670) 11.094 5.519 ( 9.620 -0.504 -1.713) 9.784 5.868 ( -6.893 -0.325 -0.395) 6.912======================= Grid point 184 (65/100) =======================q-point: (-0.50 0.22 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( -7.802 -0.497 0.490) 7.833 0.818 ( 7.802 -0.497 0.490) 7.833 0.953 ( -6.789 0.303 -0.664) 6.828 0.953 ( 6.789 0.303 -0.664) 6.828 1.042 ( -2.897 -1.717 -2.748) 4.346 1.042 ( 2.897 -1.717 -2.748) 4.346 1.401 ( -3.569 -2.915 -3.266) 5.648 1.401 ( 3.569 -2.915 -3.266) 5.648 1.596 ( -4.242 1.968 2.252) 5.190 1.596 ( 4.242 1.968 2.252) 5.190 1.765 ( -0.506 1.749 -1.488) 2.351 1.765 ( 0.506 1.749 -1.488) 2.351 1.993 ( -2.141 0.046 1.769) 2.777 1.993 ( 2.141 0.046 1.769) 2.777 3.953 ( -10.195 -0.222 -1.235) 10.272 3.953 ( 10.195 -0.222 -1.235) 10.272 5.708 ( -8.453 -0.420 -1.244) 8.554 5.708 ( 8.453 -0.420 -1.244) 8.554======================= Grid point 189 (66/100) =======================q-point: ( 0.00 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.525 ( 0.000 4.748 1.672) 5.034 0.753 ( 0.000 6.279 4.332) 7.628 0.879 ( 0.000 -1.373 -5.080) 5.262 1.078 ( 0.000 -2.810 -2.296) 3.629 1.200 ( 0.000 4.094 6.893) 8.017 1.331 ( 0.000 2.964 -0.704) 3.046 1.365 ( 0.000 -2.796 4.062) 4.931 1.502 ( 0.000 -0.162 1.500) 1.509 1.604 ( 0.000 -0.556 2.161) 2.232 1.640 ( 0.000 1.989 -3.232) 3.796 1.674 ( 0.000 0.099 1.866) 1.869 1.970 ( 0.000 0.057 -5.419) 5.419 2.060 ( 0.000 1.921 -0.136) 1.926 2.216 ( 0.000 -0.175 -4.363) 4.367 3.415 ( 0.000 -0.141 2.365) 2.369 4.691 ( 0.000 -0.070 0.869) 0.872 4.998 ( 0.000 0.033 1.004) 1.004 6.104 ( 0.000 -0.826 1.811) 1.991======================= Grid point 190 (67/100) =======================q-point: ( 0.12 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.542 ( 2.062 4.792 1.398) 5.401 0.703 ( -3.946 6.842 3.411) 8.604 0.887 ( 0.670 -1.953 -5.190) 5.585 1.036 ( -2.601 -1.779 -1.963) 3.712 1.201 ( -3.501 -1.666 4.586) 6.006 1.303 ( 1.602 6.357 1.110) 6.649 1.394 ( 0.928 -2.358 2.809) 3.783 1.461 ( -3.457 -0.196 1.480) 3.766 1.633 ( -1.967 0.085 1.053) 2.233 1.640 ( 1.370 -0.445 1.524) 2.097 1.663 ( 1.789 1.546 -1.812) 2.980 1.942 ( -2.540 -0.027 -5.094) 5.692 2.038 ( -1.972 1.668 0.179) 2.589 2.186 ( -2.425 0.488 -3.036) 3.916 3.467 ( 4.607 -0.296 1.760) 4.941 4.591 ( -7.942 -0.183 0.929) 7.999 5.107 ( 8.491 -0.150 -0.127) 8.493 6.072 ( -2.939 -0.589 1.478) 3.343======================= Grid point 191 (68/100) =======================q-point: ( 0.25 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.619 ( 3.752 6.404 0.122) 7.423 0.642 ( 0.837 4.187 1.606) 4.562 0.897 ( -0.079 -1.496 -4.250) 4.506 1.002 ( -0.409 -3.598 -2.046) 4.159 1.119 ( -3.265 -1.957 1.531) 4.104 1.277 ( -3.857 1.379 -0.664) 4.150 1.358 ( -5.701 -0.587 -0.114) 5.732 1.468 ( 4.289 1.710 5.474) 7.161 1.546 ( -4.322 -0.892 0.312) 4.424 1.678 ( 0.743 0.059 0.239) 0.783 1.727 ( 3.897 1.239 -0.454) 4.114 1.877 ( -3.289 0.261 -4.203) 5.343 1.986 ( -2.747 0.730 0.548) 2.895 2.130 ( -2.863 1.095 -1.496) 3.411 3.590 ( 6.942 -0.301 0.408) 6.961 4.397 ( -10.365 -0.230 0.268) 10.371 5.303 ( 9.897 -0.379 -1.154) 9.972 5.987 ( -5.093 -0.317 0.585) 5.136======================= Grid point 192 (69/100) =======================q-point: ( 0.38 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.678 ( 5.390 3.181 0.791) 6.309 0.776 ( 7.768 2.844 -1.422) 8.393 0.890 ( -0.359 -1.846 -1.703) 2.537 0.983 ( -1.977 -4.126 -0.041) 4.576 1.061 ( -3.361 -0.610 -1.258) 3.640 1.179 ( -6.641 0.380 -3.063) 7.323 1.262 ( -0.340 -2.666 -1.383) 3.022 1.435 ( -4.960 -1.898 -1.572) 5.538 1.567 ( 3.622 1.861 4.341) 5.952 1.677 ( -1.018 0.350 1.781) 2.081 1.791 ( 1.455 1.631 -1.390) 2.590 1.825 ( -1.183 2.273 -3.461) 4.306 1.947 ( -0.120 -1.092 1.051) 1.520 2.065 ( -3.416 0.868 -0.438) 3.551 3.752 ( 8.603 -0.205 -0.817) 8.644 4.171 ( -11.020 -0.200 -0.636) 11.040 5.508 ( 9.648 -0.433 -1.409) 9.760 5.861 ( -6.943 -0.278 -0.417) 6.961======================= Grid point 193 (70/100) =======================q-point: (-0.50 0.33 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( -5.774 0.113 1.886) 6.075 0.813 ( 5.774 0.113 1.886) 6.075 0.937 ( -3.400 -2.505 -2.989) 5.174 0.937 ( 3.400 -2.505 -2.989) 5.174 1.034 ( -4.238 1.714 -1.696) 4.876 1.034 ( 4.238 1.714 -1.696) 4.876 1.329 ( -4.915 -3.912 -3.343) 7.116 1.329 ( 4.915 -3.912 -3.343) 7.116 1.634 ( -2.800 1.638 3.103) 4.489 1.634 ( 2.800 1.638 3.103) 4.489 1.807 ( -0.932 2.077 -2.127) 3.116 1.807 ( 0.932 2.077 -2.127) 3.116 1.991 ( -3.460 -0.283 0.479) 3.504 1.991 ( 3.460 -0.283 0.479) 3.504 3.948 ( -10.184 -0.179 -1.165) 10.253 3.948 ( 10.184 -0.179 -1.165) 10.253 5.699 ( -8.563 -0.364 -1.133) 8.646 5.699 ( 8.563 -0.364 -1.133) 8.646======================= Grid point 198 (71/100) =======================q-point: ( 0.00 0.44 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.623 ( 0.000 3.982 -1.961) 4.439 0.816 ( 0.000 -3.383 -4.643) 5.745 0.859 ( 0.000 3.230 2.676) 4.195 1.032 ( 0.000 -1.438 -1.732) 2.251 1.233 ( 0.000 0.434 7.075) 7.088 1.315 ( 0.000 -1.544 4.840) 5.081 1.427 ( 0.000 3.885 2.122) 4.427 1.484 ( 0.000 -1.181 1.535) 1.937 1.612 ( 0.000 0.611 -0.193) 0.641 1.668 ( 0.000 0.735 -3.398) 3.477 1.675 ( 0.000 0.024 1.722) 1.722 1.961 ( 0.000 -0.555 -6.762) 6.785 2.090 ( 0.000 0.796 -0.818) 1.141 2.206 ( 0.000 -0.435 -2.567) 2.604 3.413 ( 0.000 -0.057 2.342) 2.343 4.691 ( 0.000 0.007 0.836) 0.836 4.998 ( 0.000 0.013 0.996) 0.997 6.092 ( 0.000 -0.269 1.808) 1.828======================= Grid point 199 (72/100) =======================q-point: ( 0.12 0.44 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.642 ( 2.208 4.137 -2.080) 5.130 0.813 ( -1.373 -0.010 -1.550) 2.071 0.823 ( -1.714 -0.032 -1.598) 2.343 1.000 ( -2.683 -1.285 -1.361) 3.271 1.175 ( -4.684 -0.790 4.767) 6.730 1.358 ( 2.290 -0.878 4.268) 4.922 1.403 ( -2.328 2.088 4.150) 5.197 1.460 ( -1.455 0.572 0.087) 1.566 1.634 ( -3.777 -0.035 1.709) 4.146 1.641 ( 2.723 0.278 -0.793) 2.850 1.690 ( 1.712 0.789 -1.855) 2.645 1.931 ( -2.654 -0.616 -6.253) 6.821 2.063 ( -2.405 0.611 -0.498) 2.531 2.189 ( -1.549 -0.011 -2.136) 2.638 3.463 ( 4.511 -0.101 1.755) 4.841 4.589 ( -8.044 -0.037 0.903) 8.094 5.105 ( 8.290 -0.056 0.096) 8.291 6.063 ( -2.717 -0.202 1.431) 3.077======================= Grid point 200 (73/100) =======================q-point: ( 0.25 0.44 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.719 ( 3.590 3.978 -2.283) 5.825 0.749 ( -0.818 4.044 -0.873) 4.217 0.841 ( 1.495 -3.475 -3.815) 5.373 0.940 ( -2.566 -1.954 -1.161) 3.428 1.076 ( -4.109 -1.611 3.155) 5.425 1.301 ( -5.320 1.263 1.129) 5.583 1.335 ( -5.030 -1.475 -0.487) 5.265 1.510 ( 4.546 1.509 4.979) 6.909 1.530 ( -5.733 -0.473 1.045) 5.847 1.688 ( 1.050 0.611 -0.774) 1.440 1.749 ( 4.277 0.694 -0.523) 4.365 1.868 ( -2.871 -0.690 -4.812) 5.645 1.997 ( -3.698 0.306 -0.501) 3.744 2.145 ( -2.630 0.384 -1.437) 3.021 3.586 ( 7.004 -0.105 0.420) 7.017 4.394 ( -10.369 -0.071 0.273) 10.372 5.298 ( 9.792 -0.145 -0.854) 9.831 5.982 ( -4.995 -0.119 0.524) 5.024======================= Grid point 201 (74/100) =======================q-point: ( 0.38 0.44 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.741 ( 3.030 2.615 -1.327) 4.216 0.836 ( 2.400 0.802 -1.664) 3.029 0.859 ( 1.653 0.479 -1.556) 2.320 0.903 ( -1.463 -2.961 0.151) 3.306 1.035 ( 0.334 -1.438 -0.750) 1.656 1.195 ( -3.976 0.765 -1.973) 4.504 1.221 ( -4.811 -1.040 -1.758) 5.226 1.393 ( -7.082 -1.510 -0.892) 7.295 1.599 ( 3.572 0.904 4.517) 5.829 1.690 ( -0.755 0.571 1.266) 1.581 1.820 ( 0.156 0.945 -2.645) 2.813 1.858 ( 3.607 0.943 -1.757) 4.121 1.922 ( -2.584 -1.051 -0.528) 2.839 2.078 ( -3.906 0.333 -0.882) 4.019 3.749 ( 8.646 -0.075 -0.768) 8.680 4.168 ( -11.004 -0.071 -0.618) 11.022 5.502 ( 9.663 -0.169 -1.218) 9.741 5.857 ( -6.979 -0.108 -0.433) 6.993======================= Grid point 202 (75/100) =======================q-point: (-0.50 0.44 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.828 ( -3.074 1.366 1.037) 3.520 0.828 ( 3.074 1.366 1.037) 3.520 0.875 ( -1.604 -2.791 -1.434) 3.524 0.875 ( 1.604 -2.791 -1.434) 3.524 1.088 ( -5.070 2.510 -3.188) 6.494 1.088 ( 5.070 2.510 -3.188) 6.494 1.250 ( -5.821 -2.992 -2.491) 7.003 1.250 ( 5.821 -2.992 -2.491) 7.003 1.659 ( -2.171 0.654 3.002) 3.762 1.659 ( 2.171 0.654 3.002) 3.762 1.841 ( -2.143 1.000 -1.907) 3.038 1.841 ( 2.143 1.000 -1.907) 3.038 1.984 ( -5.012 -0.280 -0.568) 5.052 1.984 ( 5.012 -0.280 -0.568) 5.052 3.946 ( -10.182 -0.067 -1.120) 10.244 3.946 ( 10.182 -0.067 -1.120) 10.244 5.694 ( -8.634 -0.142 -1.064) 8.701 5.694 ( 8.634 -0.142 -1.064) 8.701======================= Grid point 243 (76/100) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 100Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.521 ( 0.000 0.000 10.290) 10.290 0.578 ( 0.000 0.000 3.482) 3.482 0.755 ( 0.000 0.000 -9.593) 9.593 0.855 ( 0.000 0.000 5.731) 5.731 1.199 ( 0.000 0.000 -1.801) 1.801 1.358 ( 0.000 0.000 -1.401) 1.401 1.421 ( 0.000 0.000 -0.330) 0.330 1.485 ( 0.000 0.000 -2.467) 2.467 1.550 ( 0.000 0.000 0.653) 0.653 1.700 ( 0.000 0.000 0.898) 0.898 1.751 ( 0.000 0.000 2.002) 2.002 1.917 ( 0.000 0.000 0.224) 0.224 1.968 ( 0.000 0.000 0.805) 0.805 2.068 ( 0.000 0.000 -1.348) 1.348 3.459 ( 0.000 0.000 1.075) 1.075 4.723 ( 0.000 0.000 0.400) 0.400 5.012 ( 0.000 0.000 0.461) 0.461 6.167 ( 0.000 0.000 -0.147) 0.147======================= Grid point 244 (77/100) =======================q-point: ( 0.12 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.522 ( -4.515 0.000 5.886) 7.419 0.584 ( 5.526 0.000 8.792) 10.384 0.795 ( -4.097 0.000 0.570) 4.136 0.821 ( 6.057 0.000 -8.422) 10.374 1.185 ( -2.712 0.000 -0.531) 2.763 1.385 ( -0.262 0.000 1.564) 1.586 1.392 ( -2.643 0.000 0.092) 2.645 1.423 ( 0.363 0.000 -2.031) 2.063 1.614 ( 2.857 0.000 -0.711) 2.944 1.665 ( -2.662 0.000 0.653) 2.741 1.740 ( -1.205 0.000 1.061) 1.606 1.932 ( 1.435 0.000 0.556) 1.539 1.934 ( -3.179 0.000 0.793) 3.277 2.063 ( -0.477 0.000 -0.947) 1.060 3.509 ( 4.137 0.000 0.584) 4.178 4.624 ( -8.220 0.000 0.333) 8.227 5.106 ( 7.641 0.000 -0.131) 7.642 6.122 ( -4.039 0.000 0.132) 4.042======================= Grid point 245 (78/100) =======================q-point: ( 0.25 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 145Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.459 ( 0.369 0.000 6.993) 7.002 0.726 ( 7.685 0.000 6.009) 9.756 0.743 ( -0.004 0.000 -4.508) 4.508 0.988 ( 9.397 0.000 -5.831) 11.059 1.099 ( -4.974 0.000 -0.639) 5.015 1.310 ( -4.679 0.000 0.071) 4.679 1.318 ( -4.271 0.000 0.801) 4.346 1.502 ( 1.785 0.000 3.321) 3.770 1.577 ( -1.504 0.000 -2.508) 2.925 1.692 ( -3.580 0.000 -0.616) 3.633 1.693 ( 2.710 0.000 0.204) 2.718 1.843 ( -5.184 0.000 0.549) 5.213 1.970 ( 1.978 0.000 1.010) 2.221 2.052 ( -0.459 0.000 -0.017) 0.460 3.611 ( 5.554 0.000 -0.037) 5.554 4.416 ( -11.212 0.000 0.081) 11.212 5.293 ( 9.811 0.000 -0.785) 9.842 6.013 ( -6.166 0.000 0.155) 6.168======================= Grid point 246 (79/100) =======================q-point: ( 0.38 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 140Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.570 ( 9.432 0.000 2.540) 9.768 0.811 ( 6.259 0.000 -4.773) 7.872 0.891 ( 7.904 0.000 3.968) 8.845 0.976 ( -7.171 0.000 -1.238) 7.277 1.150 ( 0.903 0.000 -0.474) 1.020 1.175 ( -8.428 0.000 -1.155) 8.506 1.259 ( 3.421 0.000 -1.756) 3.846 1.483 ( 0.025 0.000 2.140) 2.140 1.588 ( -6.482 0.000 -1.898) 6.754 1.595 ( -0.790 0.000 -0.261) 0.832 1.733 ( 0.781 0.000 0.699) 1.048 1.750 ( -2.132 0.000 -0.253) 2.147 2.008 ( 1.561 0.000 1.208) 1.974 2.044 ( -0.379 0.000 0.789) 0.875 3.747 ( 7.767 0.000 -0.515) 7.784 4.173 ( -11.821 0.000 -0.300) 11.824 5.500 ( 9.876 0.000 -0.866) 9.914 5.870 ( -7.609 0.000 -0.214) 7.612======================= Grid point 247 (80/100) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 90Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.791 ( -10.462 0.000 -0.646) 10.482 0.791 ( 10.462 0.000 -0.646) 10.482 0.981 ( -9.421 0.000 -2.780) 9.823 0.981 ( 9.421 0.000 -2.780) 9.823 1.048 ( -6.966 0.000 2.695) 7.469 1.048 ( 6.966 0.000 2.695) 7.469 1.427 ( -8.748 0.000 -2.825) 9.193 1.427 ( 8.748 0.000 -2.825) 9.193 1.528 ( -3.795 0.000 1.025) 3.931 1.528 ( 3.795 0.000 1.025) 3.931 1.742 ( -0.535 0.000 0.144) 0.554 1.742 ( 0.535 0.000 0.144) 0.554 2.033 ( -0.813 0.000 1.163) 1.419 2.033 ( 0.813 0.000 1.163) 1.419 3.938 ( -10.426 0.000 -0.596) 10.444 3.938 ( 10.427 0.000 -0.596) 10.444 5.697 ( -8.931 0.000 -0.613) 8.952 5.697 ( 8.931 0.000 -0.613) 8.952======================= Grid point 252 (81/100) =======================q-point: ( 0.00 0.11 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( 0.000 1.965 9.902) 10.095 0.617 ( 0.000 3.504 3.267) 4.791 0.744 ( 0.000 -0.212 -7.822) 7.825 0.940 ( 0.000 7.104 3.377) 7.866 1.165 ( 0.000 -2.774 -1.621) 3.213 1.353 ( 0.000 -0.439 -1.142) 1.223 1.449 ( 0.000 2.162 0.076) 2.164 1.471 ( 0.000 -0.991 -2.093) 2.316 1.541 ( 0.000 -0.805 0.102) 0.811 1.700 ( 0.000 0.040 0.892) 0.893 1.758 ( 0.000 0.259 3.223) 3.234 1.883 ( 0.000 -1.911 -2.054) 2.806 2.004 ( 0.000 2.252 1.788) 2.875 2.084 ( 0.000 1.408 -2.159) 2.577 3.458 ( 0.000 -0.112 1.070) 1.076 4.719 ( 0.000 -0.337 0.452) 0.564 5.012 ( 0.000 0.019 0.459) 0.460 6.160 ( 0.000 -0.633 0.036) 0.634======================= Grid point 253 (82/100) =======================q-point: ( 0.12 0.11 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.555 ( -4.802 3.015 5.540) 7.927 0.595 ( 4.135 0.823 8.701) 9.669 0.770 ( 1.063 -0.381 -6.258) 6.359 0.905 ( -0.050 5.515 -2.390) 6.011 1.178 ( -1.405 -0.450 -0.360) 1.518 1.344 ( -0.756 -1.819 1.622) 2.552 1.406 ( -3.620 -0.313 -1.651) 3.991 1.454 ( 1.486 2.554 0.277) 2.968 1.604 ( 3.244 -0.833 -0.941) 3.479 1.663 ( -3.169 -0.158 0.725) 3.255 1.750 ( -0.906 0.539 2.066) 2.320 1.877 ( -0.960 -2.420 -1.379) 2.946 1.987 ( -1.131 2.369 1.639) 3.095 2.075 ( -0.715 1.146 -1.550) 2.056 3.506 ( 4.059 -0.249 0.617) 4.113 4.620 ( -8.187 -0.326 0.378) 8.202 5.106 ( 7.616 0.017 -0.102) 7.617 6.117 ( -3.907 -0.474 0.220) 3.942======================= Grid point 254 (83/100) =======================q-point: ( 0.25 0.11 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.484 ( -0.185 2.407 6.045) 6.509 0.694 ( 4.567 -1.416 3.870) 6.151 0.782 ( 2.610 1.989 -3.015) 4.457 1.000 ( 7.446 0.758 -4.825) 8.905 1.104 ( -4.789 0.547 -0.655) 4.864 1.293 ( -3.978 -1.049 1.375) 4.338 1.327 ( -4.270 0.535 -0.623) 4.348 1.513 ( 1.024 1.026 3.572) 3.855 1.574 ( -1.674 -0.242 -1.786) 2.460 1.667 ( 0.583 -1.034 -0.888) 1.483 1.725 ( -0.587 1.580 0.094) 1.688 1.822 ( -4.279 -1.722 -0.031) 4.612 1.982 ( 0.697 0.878 1.151) 1.606 2.059 ( -0.731 0.667 -0.385) 1.062 3.608 ( 5.615 -0.253 -0.008) 5.621 4.413 ( -11.165 -0.251 0.099) 11.168 5.292 ( 9.746 -0.082 -0.726) 9.773 6.010 ( -6.100 -0.277 0.165) 6.108======================= Grid point 255 (84/100) =======================q-point: ( 0.38 0.11 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( 8.905 1.200 2.067) 9.220 0.800 ( 6.648 -0.805 -2.582) 7.177 0.893 ( 6.404 0.060 2.525) 6.884 0.984 ( -6.685 0.710 -1.631) 6.918 1.129 ( 0.949 -2.002 -0.432) 2.258 1.168 ( -8.076 -0.651 -1.249) 8.198 1.269 ( 2.100 0.797 -1.278) 2.584 1.469 ( -2.117 -1.389 0.402) 2.563 1.579 ( -1.901 0.438 2.043) 2.825 1.634 ( -2.637 2.392 -2.916) 4.602 1.733 ( -0.846 -0.269 0.829) 1.215 1.744 ( -0.376 -0.168 -0.242) 0.478 2.005 ( 1.280 -0.333 1.096) 1.718 2.045 ( -0.663 0.114 0.558) 0.874 3.746 ( 7.811 -0.131 -0.493) 7.828 4.171 ( -11.783 -0.176 -0.292) 11.788 5.498 ( 9.839 -0.186 -0.822) 9.875 5.867 ( -7.604 -0.218 -0.212) 7.610======================= Grid point 256 (85/100) =======================q-point: (-0.50 0.11 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.796 ( -10.256 0.515 -0.621) 10.288 0.796 ( 10.256 0.515 -0.621) 10.288 0.970 ( -8.548 -0.952 -1.798) 8.787 0.970 ( 8.548 -0.952 -1.798) 8.787 1.046 ( -5.558 -0.328 1.945) 5.897 1.046 ( 5.558 -0.328 1.945) 5.897 1.393 ( -6.199 -2.591 -2.529) 7.179 1.393 ( 6.199 -2.591 -2.529) 7.179 1.564 ( -2.304 2.832 0.641) 3.707 1.564 ( 2.304 2.832 0.641) 3.707 1.741 ( -0.766 -0.009 0.043) 0.767 1.741 ( 0.766 -0.009 0.043) 0.767 2.029 ( -0.965 -0.373 1.004) 1.442 2.029 ( 0.965 -0.373 1.004) 1.442 3.937 ( -10.406 -0.115 -0.581) 10.423 3.937 ( 10.406 -0.115 -0.581) 10.423 5.695 ( -8.929 -0.220 -0.595) 8.952 5.695 ( 8.929 -0.220 -0.595) 8.952======================= Grid point 261 (86/100) =======================q-point: ( 0.00 0.22 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.576 ( 0.000 0.617 7.989) 8.013 0.711 ( 0.000 5.274 2.738) 5.942 0.755 ( 0.000 0.962 -7.512) 7.574 1.101 ( 0.000 -3.142 -1.359) 3.424 1.119 ( 0.000 9.523 2.734) 9.907 1.341 ( 0.000 -0.630 0.335) 0.713 1.460 ( 0.000 0.314 -2.150) 2.173 1.477 ( 0.000 -0.485 2.949) 2.989 1.535 ( 0.000 1.102 -2.884) 3.087 1.702 ( 0.000 0.071 0.877) 0.880 1.741 ( 0.000 -2.028 5.745) 6.093 1.857 ( 0.000 -0.684 -5.643) 5.684 2.047 ( 0.000 1.792 2.075) 2.742 2.119 ( 0.000 1.731 -2.917) 3.392 3.455 ( 0.000 -0.178 1.057) 1.072 4.712 ( 0.000 -0.306 0.521) 0.604 5.013 ( 0.000 0.029 0.454) 0.455 6.144 ( 0.000 -0.862 0.368) 0.937======================= Grid point 262 (87/100) =======================q-point: ( 0.12 0.22 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.597 ( 1.350 0.272 8.078) 8.194 0.651 ( -4.039 5.029 3.096) 7.154 0.775 ( 1.429 0.376 -7.377) 7.524 1.000 ( -3.340 2.339 -1.511) 4.348 1.195 ( -0.119 3.008 0.007) 3.011 1.317 ( -0.772 -0.563 3.653) 3.776 1.400 ( -2.874 -0.100 -2.948) 4.118 1.502 ( 1.040 1.671 2.530) 3.206 1.590 ( 3.701 -0.068 -2.340) 4.379 1.660 ( -3.818 -0.114 0.814) 3.906 1.741 ( -0.060 -1.717 4.625) 4.934 1.842 ( -1.502 -0.945 -5.008) 5.313 2.029 ( -1.517 1.620 1.786) 2.849 2.105 ( -1.129 1.596 -2.177) 2.926 3.500 ( 3.889 -0.341 0.683) 3.963 4.612 ( -8.164 -0.352 0.450) 8.184 5.106 ( 7.555 0.028 -0.028) 7.555 6.104 ( -3.616 -0.667 0.382) 3.697======================= Grid point 263 (88/100) =======================q-point: ( 0.25 0.22 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( -1.353 4.339 3.972) 6.036 0.676 ( 4.043 -0.334 3.984) 5.686 0.810 ( 2.363 0.572 -4.371) 5.002 0.999 ( 2.868 -1.134 -3.056) 4.342 1.127 ( -4.711 1.620 -0.393) 4.997 1.271 ( -4.324 -1.131 1.101) 4.603 1.345 ( -3.239 1.346 -0.602) 3.559 1.537 ( -2.080 0.965 2.951) 3.738 1.568 ( -0.310 -0.154 1.391) 1.433 1.657 ( 2.268 0.297 -2.637) 3.491 1.740 ( 0.115 -0.775 1.966) 2.117 1.793 ( -3.205 -0.506 -2.924) 4.368 1.997 ( -1.151 0.467 1.126) 1.677 2.079 ( -1.356 1.151 -0.894) 1.991 3.602 ( 5.756 -0.339 0.059) 5.766 4.407 ( -11.081 -0.315 0.132) 11.086 5.289 ( 9.582 -0.122 -0.581) 9.601 6.003 ( -5.946 -0.410 0.180) 5.963======================= Grid point 264 (89/100) =======================q-point: ( 0.38 0.22 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.621 ( 7.398 2.494 0.914) 7.860 0.786 ( 6.617 -0.393 0.158) 6.631 0.887 ( 4.476 -0.746 0.992) 4.645 1.003 ( -5.930 0.861 -2.251) 6.401 1.072 ( 0.518 -3.158 -0.145) 3.204 1.148 ( -7.285 -1.272 -1.466) 7.539 1.281 ( -1.056 0.086 0.108) 1.065 1.431 ( -5.051 -2.032 -1.566) 5.666 1.605 ( 0.846 1.849 3.722) 4.242 1.688 ( -1.245 2.760 -3.659) 4.749 1.717 ( -0.521 -0.891 0.658) 1.224 1.755 ( 0.127 0.889 -0.105) 0.904 1.992 ( 0.638 -1.003 0.796) 1.431 2.049 ( -1.502 0.270 0.072) 1.528 3.743 ( 7.911 -0.180 -0.439) 7.925 4.166 ( -11.701 -0.237 -0.276) 11.707 5.493 ( 9.745 -0.282 -0.714) 9.775 5.861 ( -7.592 -0.330 -0.208) 7.602======================= Grid point 265 (90/100) =======================q-point: (-0.50 0.22 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.813 ( -9.356 1.059 -0.464) 9.427 0.813 ( 9.356 1.059 -0.464) 9.427 0.946 ( -6.094 -1.312 -0.638) 6.266 0.946 ( 6.094 -1.312 -0.638) 6.266 1.030 ( -2.730 -1.152 1.133) 3.172 1.030 ( 2.730 -1.152 1.133) 3.172 1.332 ( -4.467 -3.192 -2.647) 6.094 1.332 ( 4.467 -3.192 -2.647) 6.094 1.628 ( -2.123 3.041 0.867) 3.809 1.628 ( 2.123 3.041 0.867) 3.809 1.746 ( -1.188 0.688 -0.426) 1.437 1.746 ( 1.188 0.688 -0.426) 1.437 2.017 ( -1.540 -0.814 0.594) 1.841 2.017 ( 1.540 -0.814 0.594) 1.841 3.934 ( -10.358 -0.161 -0.546) 10.374 3.934 ( 10.358 -0.161 -0.546) 10.374 5.689 ( -8.925 -0.334 -0.550) 8.948 5.689 ( 8.925 -0.334 -0.550) 8.948======================= Grid point 270 (91/100) =======================q-point: ( 0.00 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.582 ( 0.000 0.150 3.583) 3.586 0.761 ( 0.000 -0.670 -5.481) 5.522 0.821 ( 0.000 4.916 2.006) 5.310 1.043 ( 0.000 -2.336 -1.078) 2.573 1.307 ( 0.000 6.342 -0.154) 6.343 1.339 ( 0.000 2.255 4.958) 5.447 1.442 ( 0.000 -2.218 3.153) 3.855 1.490 ( 0.000 2.362 -2.451) 3.403 1.572 ( 0.000 1.737 -2.991) 3.459 1.684 ( 0.000 -3.186 5.483) 6.342 1.703 ( 0.000 0.068 0.858) 0.861 1.841 ( 0.000 -1.125 -6.582) 6.677 2.075 ( 0.000 0.822 1.067) 1.347 2.150 ( 0.000 1.196 -2.188) 2.493 3.451 ( 0.000 -0.164 1.042) 1.055 4.708 ( 0.000 -0.097 0.538) 0.547 5.013 ( 0.000 0.025 0.449) 0.450 6.127 ( 0.000 -0.674 0.582) 0.891======================= Grid point 271 (92/100) =======================q-point: ( 0.12 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.601 ( 2.006 0.302 3.871) 4.371 0.760 ( -4.424 4.775 1.582) 6.699 0.769 ( 0.336 -0.792 -5.298) 5.368 1.002 ( -2.910 -1.134 -1.099) 3.311 1.259 ( -4.563 1.220 0.928) 4.813 1.340 ( -2.014 2.195 2.620) 3.967 1.412 ( 0.189 2.255 -1.116) 2.523 1.524 ( 1.543 0.951 4.408) 4.766 1.609 ( 3.198 1.544 -3.647) 5.091 1.658 ( -4.050 -0.158 1.003) 4.176 1.688 ( 0.432 -2.875 3.740) 4.737 1.824 ( -1.495 -1.098 -5.930) 6.213 2.052 ( -2.046 0.589 0.842) 2.289 2.136 ( -1.185 1.304 -1.664) 2.424 3.493 ( 3.746 -0.264 0.732) 3.826 4.607 ( -8.223 -0.183 0.482) 8.239 5.107 ( 7.486 0.028 0.058) 7.486 6.091 ( -3.345 -0.538 0.488) 3.423======================= Grid point 272 (93/100) =======================q-point: ( 0.25 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.651 ( -0.831 4.353 2.181) 4.940 0.681 ( 2.460 0.999 2.075) 3.370 0.805 ( 2.470 -1.033 -4.237) 5.012 0.960 ( -0.555 -2.244 -1.568) 2.793 1.155 ( -5.067 0.673 1.644) 5.370 1.248 ( -5.693 -0.892 -1.625) 5.987 1.380 ( -4.463 1.616 1.386) 4.945 1.541 ( -6.776 -0.341 -0.245) 6.789 1.585 ( 3.918 1.667 5.559) 7.002 1.676 ( 2.611 1.001 -2.463) 3.727 1.710 ( 1.622 -1.183 0.489) 2.066 1.789 ( -1.561 -0.460 -3.772) 4.108 1.998 ( -2.770 -0.326 0.505) 2.834 2.104 ( -1.890 1.198 -0.852) 2.394 3.595 ( 5.893 -0.251 0.122) 5.900 4.401 ( -11.040 -0.214 0.153) 11.043 5.287 ( 9.396 -0.104 -0.420) 9.406 5.995 ( -5.792 -0.347 0.184) 5.805======================= Grid point 273 (94/100) =======================q-point: ( 0.38 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.680 ( 5.340 2.915 -0.179) 6.087 0.789 ( 5.900 0.771 1.161) 6.062 0.863 ( 2.963 -1.470 -0.039) 3.307 0.971 ( 0.018 -3.836 -1.622) 4.165 1.050 ( -4.812 1.001 0.467) 4.937 1.120 ( -6.132 -1.089 -2.276) 6.631 1.268 ( -4.580 -1.275 1.560) 5.003 1.390 ( -7.233 -1.854 -2.414) 7.848 1.648 ( 1.945 2.059 3.311) 4.357 1.702 ( -0.149 -0.290 0.707) 0.779 1.753 ( 1.815 3.361 -2.958) 4.832 1.771 ( 0.029 0.437 -0.794) 0.907 1.961 ( -0.159 -1.972 0.342) 2.008 2.057 ( -2.702 0.412 -0.287) 2.748 3.739 ( 8.002 -0.138 -0.380) 8.013 4.162 ( -11.632 -0.179 -0.260) 11.637 5.487 ( 9.637 -0.246 -0.594) 9.658 5.855 ( -7.582 -0.287 -0.208) 7.591======================= Grid point 274 (95/100) =======================q-point: (-0.50 0.33 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( -6.893 0.922 0.058) 6.955 0.835 ( 6.893 0.922 0.058) 6.955 0.911 ( -2.644 -2.152 0.164) 3.412 0.911 ( 2.644 -2.152 0.164) 3.412 1.016 ( -2.671 0.265 -0.079) 2.685 1.016 ( 2.671 0.265 -0.079) 2.685 1.263 ( -4.094 -3.387 -2.478) 5.863 1.263 ( 4.094 -3.387 -2.478) 5.863 1.681 ( -1.458 1.841 1.363) 2.716 1.681 ( 1.458 1.841 1.363) 2.716 1.773 ( -0.368 1.820 -1.052) 2.134 1.773 ( 0.368 1.820 -1.052) 2.134 1.996 ( -2.863 -1.174 0.077) 3.096 1.996 ( 2.864 -1.174 0.077) 3.096 3.930 ( -10.311 -0.127 -0.507) 10.325 3.930 ( 10.311 -0.127 -0.507) 10.325 5.682 ( -8.921 -0.292 -0.501) 8.940 5.682 ( 8.921 -0.292 -0.501) 8.940======================= Grid point 279 (96/100) =======================q-point: ( 0.00 0.44 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 160Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.587 ( 0.000 0.306 -1.137) 1.177 0.737 ( 0.000 -1.031 -2.535) 2.736 0.899 ( 0.000 2.217 1.159) 2.501 1.008 ( 0.000 -0.930 -0.666) 1.144 1.330 ( 0.000 0.170 1.727) 1.736 1.403 ( 0.000 -1.176 3.263) 3.468 1.465 ( 0.000 4.593 3.875) 6.009 1.545 ( 0.000 2.792 -1.107) 3.003 1.597 ( 0.000 0.655 -2.872) 2.945 1.614 ( 0.000 -3.558 3.647) 5.095 1.704 ( 0.000 0.027 0.846) 0.846 1.815 ( 0.000 -1.004 -6.809) 6.882 2.082 ( 0.000 0.062 -0.098) 0.116 2.167 ( 0.000 0.452 -1.118) 1.205 3.449 ( 0.000 -0.067 1.032) 1.034 4.707 ( 0.000 -0.001 0.534) 0.534 5.014 ( 0.000 0.010 0.446) 0.446 6.118 ( 0.000 -0.249 0.658) 0.703======================= Grid point 280 (97/100) =======================q-point: ( 0.12 0.44 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.610 ( 2.494 0.459 -0.842) 2.672 0.741 ( 0.603 -1.115 -2.468) 2.775 0.842 ( -4.961 2.310 0.715) 5.519 0.980 ( -2.451 -0.707 -0.565) 2.612 1.264 ( -5.021 -0.141 3.739) 6.261 1.351 ( -4.467 -0.217 -2.470) 5.109 1.499 ( 0.502 4.307 4.033) 5.922 1.543 ( 0.509 0.237 5.530) 5.558 1.626 ( 2.007 -2.220 0.297) 3.008 1.637 ( 2.991 0.851 -3.442) 4.639 1.660 ( -4.080 -0.089 0.645) 4.132 1.798 ( -1.371 -0.997 -5.922) 6.160 2.057 ( -2.392 -0.026 -0.144) 2.397 2.156 ( -1.055 0.524 -0.942) 1.508 3.490 ( 3.682 -0.096 0.751) 3.759 4.604 ( -8.298 -0.044 0.485) 8.312 5.107 ( 7.441 0.012 0.114) 7.442 6.083 ( -3.195 -0.202 0.524) 3.244======================= Grid point 281 (98/100) =======================q-point: ( 0.25 0.44 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 253Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.696 ( 5.282 0.981 -0.089) 5.373 0.735 ( -3.510 2.390 -0.428) 4.268 0.776 ( 2.644 -1.391 -2.253) 3.741 0.921 ( -2.693 -1.125 -0.544) 2.969 1.152 ( -5.385 -0.548 4.288) 6.905 1.241 ( -5.673 0.108 -4.399) 7.180 1.401 ( -7.372 0.432 3.846) 8.326 1.535 ( -7.475 -0.141 -0.523) 7.494 1.619 ( 4.015 1.150 5.214) 6.681 1.677 ( 2.017 -0.119 -0.291) 2.042 1.715 ( 4.683 0.723 -2.870) 5.540 1.772 ( -0.817 -0.845 -3.673) 3.857 1.989 ( -3.909 -0.397 -0.277) 3.938 2.123 ( -2.147 0.526 -0.631) 2.298 3.592 ( 5.970 -0.088 0.157) 5.973 4.399 ( -11.041 -0.069 0.160) 11.042 5.285 ( 9.274 -0.041 -0.317) 9.280 5.990 ( -5.703 -0.134 0.179) 5.707======================= Grid point 282 (99/100) =======================q-point: ( 0.38 0.44 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 252Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( 3.791 1.289 -0.174) 4.008 0.820 ( 4.949 1.894 0.061) 5.299 0.837 ( 2.201 -0.541 -0.660) 2.361 0.892 ( 0.437 -3.289 -1.036) 3.476 1.053 ( -3.562 -0.594 2.445) 4.361 1.125 ( -5.348 1.106 -3.889) 6.704 1.237 ( -7.087 -1.279 2.039) 7.485 1.360 ( -8.862 -0.840 -2.018) 9.128 1.679 ( 1.861 0.691 2.954) 3.559 1.705 ( 0.635 0.453 0.100) 0.786 1.771 ( 0.949 -0.210 -1.599) 1.871 1.823 ( 4.130 3.018 -1.433) 5.312 1.912 ( -2.125 -2.441 -0.326) 3.253 2.064 ( -3.614 0.226 -0.402) 3.644 3.737 ( 8.050 -0.049 -0.344) 8.058 4.159 ( -11.601 -0.064 -0.251) 11.604 5.484 ( 9.566 -0.097 -0.518) 9.581 5.850 ( -7.578 -0.113 -0.210) 7.582======================= Grid point 283 (100/100) =======================q-point: (-0.50 0.44 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.84e-04 2.84e-04 0.00e+00 0.00e+00 Number of triplets: 158Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.849 ( -4.564 0.516 0.586) 4.630 0.849 ( 4.564 0.516 0.586) 4.630 0.869 ( -2.172 -1.504 0.553) 2.699 0.869 ( 2.172 -1.504 0.553) 2.699 1.038 ( -2.516 1.230 -1.494) 3.174 1.038 ( 2.516 1.230 -1.494) 3.174 1.201 ( -4.776 -2.096 -1.824) 5.525 1.201 ( 4.776 -2.096 -1.824) 5.525 1.704 ( -0.643 0.535 1.322) 1.564 1.704 ( 0.643 0.535 1.322) 1.564 1.809 ( -2.528 1.213 -1.017) 2.982 1.809 ( 2.528 1.213 -1.017) 2.982 1.973 ( -4.947 -0.758 -0.352) 5.017 1.973 ( 4.947 -0.758 -0.352) 5.017 3.929 ( -10.284 -0.047 -0.483) 10.296 3.929 ( 10.284 -0.047 -0.483) 10.296 5.677 ( -8.918 -0.115 -0.471) 8.931 5.677 ( 8.918 -0.115 -0.471) 8.931=================== 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 3/9072 10.0 8.069 6.884 7.285 0.000 0.000 -0.000 3/9072 20.0 2.955 1.931 2.050 0.000 0.000 0.000 3/9072 30.0 1.936 1.100 1.192 0.000 0.000 0.000 3/9072 40.0 1.530 0.780 0.857 0.000 0.000 0.000 3/9072 50.0 1.320 0.608 0.675 0.000 0.000 0.000 3/9072 60.0 1.188 0.500 0.560 0.000 0.000 0.000 3/9072 70.0 1.092 0.426 0.479 0.000 0.000 0.000 3/9072 80.0 1.013 0.371 0.419 0.000 0.000 0.000 3/9072 90.0 0.946 0.329 0.373 0.000 0.000 0.000 3/9072 100.0 0.887 0.295 0.337 0.000 0.000 0.000 3/9072 110.0 0.834 0.268 0.307 0.000 0.000 0.000 3/9072 120.0 0.786 0.246 0.282 0.000 0.000 0.000 3/9072 130.0 0.742 0.227 0.260 0.000 0.000 0.000 3/9072 140.0 0.703 0.210 0.242 0.000 0.000 0.000 3/9072 150.0 0.667 0.196 0.226 0.000 0.000 0.000 3/9072 160.0 0.635 0.184 0.212 0.000 0.000 0.000 3/9072 170.0 0.605 0.173 0.200 0.000 0.000 0.000 3/9072 180.0 0.577 0.164 0.189 0.000 0.000 0.000 3/9072 190.0 0.552 0.155 0.180 0.000 0.000 0.000 3/9072 200.0 0.529 0.147 0.171 0.000 0.000 0.000 3/9072 210.0 0.507 0.140 0.163 0.000 0.000 0.000 3/9072 220.0 0.488 0.134 0.156 0.000 0.000 0.000 3/9072 230.0 0.469 0.128 0.149 0.000 0.000 0.000 3/9072 240.0 0.452 0.123 0.143 0.000 0.000 0.000 3/9072 250.0 0.436 0.118 0.137 0.000 0.000 0.000 3/9072 260.0 0.421 0.113 0.132 0.000 0.000 0.000 3/9072 270.0 0.407 0.109 0.127 0.000 0.000 0.000 3/9072 280.0 0.394 0.105 0.123 0.000 0.000 0.000 3/9072 290.0 0.382 0.102 0.119 0.000 0.000 0.000 3/9072 300.0 0.370 0.098 0.115 0.000 0.000 0.000 3/9072 310.0 0.359 0.095 0.111 0.000 0.000 0.000 3/9072 320.0 0.349 0.092 0.108 0.000 0.000 0.000 3/9072 330.0 0.339 0.089 0.104 0.000 0.000 0.000 3/9072 340.0 0.330 0.087 0.101 0.000 0.000 0.000 3/9072 350.0 0.321 0.084 0.098 0.000 0.000 0.000 3/9072 360.0 0.313 0.082 0.096 0.000 0.000 0.000 3/9072 370.0 0.305 0.080 0.093 0.000 0.000 0.000 3/9072 380.0 0.297 0.078 0.091 0.000 0.000 0.000 3/9072 390.0 0.290 0.076 0.089 0.000 0.000 0.000 3/9072 400.0 0.283 0.074 0.086 0.000 0.000 0.000 3/9072 410.0 0.277 0.072 0.084 0.000 0.000 0.000 3/9072 420.0 0.270 0.070 0.082 0.000 0.000 0.000 3/9072 430.0 0.265 0.069 0.080 0.000 0.000 0.000 3/9072 440.0 0.259 0.067 0.079 0.000 0.000 0.000 3/9072 450.0 0.253 0.066 0.077 0.000 0.000 0.000 3/9072 460.0 0.248 0.064 0.075 0.000 0.000 0.000 3/9072 470.0 0.243 0.063 0.074 0.000 0.000 0.000 3/9072 480.0 0.238 0.061 0.072 0.000 0.000 0.000 3/9072 490.0 0.234 0.060 0.071 0.000 0.000 0.000 3/9072 500.0 0.229 0.059 0.069 0.000 0.000 0.000 3/9072 510.0 0.225 0.058 0.068 0.000 0.000 0.000 3/9072 520.0 0.221 0.057 0.067 0.000 0.000 0.000 3/9072 530.0 0.217 0.056 0.065 0.000 0.000 0.000 3/9072 540.0 0.213 0.055 0.064 0.000 0.000 0.000 3/9072 550.0 0.209 0.054 0.063 0.000 0.000 0.000 3/9072 560.0 0.205 0.053 0.062 0.000 0.000 0.000 3/9072 570.0 0.202 0.052 0.061 0.000 0.000 0.000 3/9072 580.0 0.199 0.051 0.060 0.000 0.000 0.000 3/9072 590.0 0.195 0.050 0.059 0.000 0.000 0.000 3/9072 600.0 0.192 0.049 0.058 0.000 0.000 0.000 3/9072 610.0 0.189 0.048 0.057 0.000 0.000 0.000 3/9072 620.0 0.186 0.048 0.056 0.000 0.000 0.000 3/9072 630.0 0.183 0.047 0.055 0.000 0.000 0.000 3/9072 640.0 0.181 0.046 0.054 0.000 0.000 0.000 3/9072 650.0 0.178 0.045 0.053 0.000 0.000 0.000 3/9072 660.0 0.175 0.045 0.053 0.000 0.000 0.000 3/9072 670.0 0.173 0.044 0.052 0.000 0.000 0.000 3/9072 680.0 0.170 0.043 0.051 0.000 0.000 0.000 3/9072 690.0 0.168 0.043 0.050 0.000 0.000 0.000 3/9072 700.0 0.166 0.042 0.050 0.000 0.000 0.000 3/9072 710.0 0.163 0.042 0.049 0.000 0.000 0.000 3/9072 720.0 0.161 0.041 0.048 0.000 0.000 0.000 3/9072 730.0 0.159 0.040 0.048 0.000 0.000 0.000 3/9072 740.0 0.157 0.040 0.047 0.000 0.000 0.000 3/9072 750.0 0.155 0.039 0.046 0.000 0.000 0.000 3/9072 760.0 0.153 0.039 0.046 0.000 0.000 0.000 3/9072 770.0 0.151 0.038 0.045 0.000 0.000 0.000 3/9072 780.0 0.149 0.038 0.045 0.000 0.000 0.000 3/9072 790.0 0.147 0.037 0.044 0.000 0.000 0.000 3/9072 800.0 0.145 0.037 0.043 0.000 0.000 0.000 3/9072 810.0 0.144 0.036 0.043 0.000 0.000 0.000 3/9072 820.0 0.142 0.036 0.042 0.000 0.000 0.000 3/9072 830.0 0.140 0.036 0.042 0.000 0.000 0.000 3/9072 840.0 0.139 0.035 0.041 0.000 0.000 0.000 3/9072 850.0 0.137 0.035 0.041 0.000 0.000 0.000 3/9072 860.0 0.135 0.034 0.040 0.000 0.000 0.000 3/9072 870.0 0.134 0.034 0.040 0.000 0.000 0.000 3/9072 880.0 0.132 0.034 0.039 0.000 0.000 0.000 3/9072 890.0 0.131 0.033 0.039 0.000 0.000 0.000 3/9072 900.0 0.129 0.033 0.039 0.000 0.000 0.000 3/9072 910.0 0.128 0.032 0.038 0.000 0.000 0.000 3/9072 920.0 0.127 0.032 0.038 0.000 0.000 0.000 3/9072 930.0 0.125 0.032 0.037 0.000 0.000 0.000 3/9072 940.0 0.124 0.031 0.037 0.000 0.000 0.000 3/9072 950.0 0.123 0.031 0.037 0.000 0.000 0.000 3/9072 960.0 0.122 0.031 0.036 0.000 0.000 0.000 3/9072 970.0 0.120 0.030 0.036 0.000 0.000 0.000 3/9072 980.0 0.119 0.030 0.035 0.000 0.000 0.000 3/9072 990.0 0.118 0.030 0.035 0.000 0.000 0.000 3/9072 1000.0 0.117 0.030 0.035 0.000 0.000 0.000 3/9072Thermal conductivity related properties were written into "kappa-m897.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:47:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|