# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/5e1d6fb8-fa61-400a-ac40-23fe52389fb1/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 Ga2HgSe4 / I-4 (82) / materials id 4730](https://mdr.nims.go.jp/datasets/98afc1cd-eef3-4fb0-9139-08b9e053fc5a) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 20:22:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-4 (82)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a -2.863093885000001 2.863093885000001 5.397046600000000 b 2.863093885000001 -2.863093885000001 5.397046600000000 c 2.863093885000001 2.863093885000001 -5.397046600000000Atomic positions (fractional): *1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 *2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 *3 Se 0.86143314081792 0.39708721045640 0.97628187026259 78.960 4 Se 0.42080534019381 0.88515127055533 0.02371812973741 78.960 5 Se 0.11484872944467 0.13856685918208 0.53565406963849 78.960 6 Se 0.60291278954360 0.57919465980619 0.46434593036151 78.960 *7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.726187770000001 0.000000000000000 0.000000000000000 b 0.000000000000000 5.726187770000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.794093200000001Atomic positions (fractional): *1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 1 *2 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 2 3 Ga 0.00000000000000 0.00000000000000 0.50000000000000 69.723 > 1 4 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 2 *5 Se 0.25596796995054 0.72031390031205 0.14111924050587 78.960 > 3 6 Se 0.74403203004946 0.27968609968795 0.14111924050587 78.960 > 4 7 Se 0.77968609968795 0.75596796995054 0.35888075949413 78.960 > 5 8 Se 0.22031390031205 0.24403203004946 0.35888075949413 78.960 > 6 9 Se 0.75596796995054 0.22031390031205 0.64111924050587 78.960 > 3 10 Se 0.24403203004946 0.77968609968795 0.64111924050587 78.960 > 4 11 Se 0.27968609968795 0.25596796995054 0.85888075949413 78.960 > 5 12 Se 0.72031390031205 0.74403203004946 0.85888075949413 78.960 > 6 *13 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 14 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7-------------------------------- super cell --------------------------------Lattice vectors: a 11.452375540000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.452375540000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.588186400000001Atomic positions (fractional): *1 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 1 2 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 1 3 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 1 4 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 1 5 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 1 6 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 1 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 1 8 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 1 *9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 2 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 2 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 2 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 2 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 2 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 2 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 2 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 2 17 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 1 18 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 19 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 20 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 1 21 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 1 22 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 23 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 24 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 2 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 2 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 2 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 2 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 2 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 2 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 2 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 2 *33 Se 0.12798398497527 0.36015695015603 0.07055962025293 78.960 > 3 34 Se 0.62798398497527 0.36015695015603 0.07055962025293 78.960 > 3 35 Se 0.12798398497527 0.86015695015603 0.07055962025293 78.960 > 3 36 Se 0.62798398497527 0.86015695015603 0.07055962025293 78.960 > 3 37 Se 0.12798398497527 0.36015695015603 0.57055962025293 78.960 > 3 38 Se 0.62798398497527 0.36015695015603 0.57055962025293 78.960 > 3 39 Se 0.12798398497527 0.86015695015603 0.57055962025293 78.960 > 3 40 Se 0.62798398497527 0.86015695015603 0.57055962025293 78.960 > 3 41 Se 0.37201601502473 0.13984304984397 0.07055962025293 78.960 > 4 42 Se 0.87201601502473 0.13984304984397 0.07055962025293 78.960 > 4 43 Se 0.37201601502473 0.63984304984397 0.07055962025293 78.960 > 4 44 Se 0.87201601502473 0.63984304984397 0.07055962025293 78.960 > 4 45 Se 0.37201601502473 0.13984304984397 0.57055962025293 78.960 > 4 46 Se 0.87201601502473 0.13984304984397 0.57055962025293 78.960 > 4 47 Se 0.37201601502473 0.63984304984397 0.57055962025293 78.960 > 4 48 Se 0.87201601502473 0.63984304984397 0.57055962025293 78.960 > 4 49 Se 0.38984304984397 0.37798398497527 0.17944037974707 78.960 > 5 50 Se 0.88984304984397 0.37798398497527 0.17944037974707 78.960 > 5 51 Se 0.38984304984397 0.87798398497527 0.17944037974707 78.960 > 5 52 Se 0.88984304984397 0.87798398497527 0.17944037974707 78.960 > 5 53 Se 0.38984304984397 0.37798398497527 0.67944037974707 78.960 > 5 54 Se 0.88984304984397 0.37798398497527 0.67944037974707 78.960 > 5 55 Se 0.38984304984397 0.87798398497527 0.67944037974707 78.960 > 5 56 Se 0.88984304984397 0.87798398497527 0.67944037974707 78.960 > 5 57 Se 0.11015695015603 0.12201601502473 0.17944037974707 78.960 > 6 58 Se 0.61015695015603 0.12201601502473 0.17944037974707 78.960 > 6 59 Se 0.11015695015603 0.62201601502473 0.17944037974707 78.960 > 6 60 Se 0.61015695015603 0.62201601502473 0.17944037974707 78.960 > 6 61 Se 0.11015695015603 0.12201601502473 0.67944037974707 78.960 > 6 62 Se 0.61015695015603 0.12201601502473 0.67944037974707 78.960 > 6 63 Se 0.11015695015603 0.62201601502473 0.67944037974707 78.960 > 6 64 Se 0.61015695015603 0.62201601502473 0.67944037974707 78.960 > 6 65 Se 0.37798398497527 0.11015695015603 0.32055962025293 78.960 > 3 66 Se 0.87798398497527 0.11015695015603 0.32055962025293 78.960 > 3 67 Se 0.37798398497527 0.61015695015603 0.32055962025293 78.960 > 3 68 Se 0.87798398497527 0.61015695015603 0.32055962025293 78.960 > 3 69 Se 0.37798398497527 0.11015695015603 0.82055962025293 78.960 > 3 70 Se 0.87798398497527 0.11015695015603 0.82055962025293 78.960 > 3 71 Se 0.37798398497527 0.61015695015603 0.82055962025293 78.960 > 3 72 Se 0.87798398497527 0.61015695015603 0.82055962025293 78.960 > 3 73 Se 0.12201601502473 0.38984304984397 0.32055962025293 78.960 > 4 74 Se 0.62201601502473 0.38984304984397 0.32055962025293 78.960 > 4 75 Se 0.12201601502473 0.88984304984397 0.32055962025293 78.960 > 4 76 Se 0.62201601502473 0.88984304984397 0.32055962025293 78.960 > 4 77 Se 0.12201601502473 0.38984304984397 0.82055962025293 78.960 > 4 78 Se 0.62201601502473 0.38984304984397 0.82055962025293 78.960 > 4 79 Se 0.12201601502473 0.88984304984397 0.82055962025293 78.960 > 4 80 Se 0.62201601502473 0.88984304984397 0.82055962025293 78.960 > 4 81 Se 0.13984304984397 0.12798398497527 0.42944037974707 78.960 > 5 82 Se 0.63984304984397 0.12798398497527 0.42944037974707 78.960 > 5 83 Se 0.13984304984397 0.62798398497527 0.42944037974707 78.960 > 5 84 Se 0.63984304984397 0.62798398497527 0.42944037974707 78.960 > 5 85 Se 0.13984304984397 0.12798398497527 0.92944037974707 78.960 > 5 86 Se 0.63984304984397 0.12798398497527 0.92944037974707 78.960 > 5 87 Se 0.13984304984397 0.62798398497527 0.92944037974707 78.960 > 5 88 Se 0.63984304984397 0.62798398497527 0.92944037974707 78.960 > 5 89 Se 0.36015695015603 0.37201601502473 0.42944037974707 78.960 > 6 90 Se 0.86015695015603 0.37201601502473 0.42944037974707 78.960 > 6 91 Se 0.36015695015603 0.87201601502473 0.42944037974707 78.960 > 6 92 Se 0.86015695015603 0.87201601502473 0.42944037974707 78.960 > 6 93 Se 0.36015695015603 0.37201601502473 0.92944037974707 78.960 > 6 94 Se 0.86015695015603 0.37201601502473 0.92944037974707 78.960 > 6 95 Se 0.36015695015603 0.87201601502473 0.92944037974707 78.960 > 6 96 Se 0.86015695015603 0.87201601502473 0.92944037974707 78.960 > 6 *97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 7 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 7 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 7 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 7 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 7 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 7 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 7 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 7 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 7 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 7 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 7 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 7 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 7 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 7 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 7 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 7----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.5437477 0.0000002 0.0000000 -0.0000002 10.5437477 0.0000000 0.0000000 0.0000000 8.7750441-------------------------- Born effective charges -------------------------- 1 Ga 2.7359403 0.6621033 0.0000000 -0.6621033 2.7359403 0.0000000 0.0000000 0.0000000 2.6412823 2 Ga 2.4921475 0.0567457 0.0000000 -0.0567457 2.4921475 0.0000000 0.0000000 0.0000000 2.8877140 3 Se -1.8529263 0.4445615 -0.3043291 0.6530477 -2.1819210 -0.4892972 -0.5423209 -0.5038660 -1.9741549 4 Se -1.8529263 0.4445615 0.3043291 0.6530477 -2.1819210 0.4892972 0.5423209 0.5038660 -1.9741549 5 Se -2.1819210 -0.6530477 -0.4892972 -0.4445615 -1.8529263 0.3043291 -0.5038660 0.5423209 -1.9741549 6 Se -2.1819210 -0.6530477 0.4892972 -0.4445615 -1.8529263 -0.3043291 0.5038660 -0.5423209 -1.9741549 7 Hg 2.8416069 -0.3018766 0.0000000 0.3018766 2.8416069 0.0000000 0.0000000 0.0000000 2.3676233----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 336/336Permutation basis: 4494/4494Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 929Number of blocks in projector: 929Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 11--- Eigsh_solver_block: 1 / 11 ---Block_size: 372Use standard eigh solver.--- Eigsh_solver_block: 2 / 11 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 11 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 11 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 5 / 11 ---Block_size: 2Use standard eigh solver.--- Eigsh_solver_block: 6 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 11 / 11 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (929, 912), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (2, 2), data: True|-- (123, 119), data: True|-- (192, 188), data: True|-- (234, 229), data: True|-- (372, 368), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 1.121Solver_block: 200 / 240 - Time: 1.012Solver_block: 240 / 240 - Time: 0.476Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.651--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 336/336Permutation basis: 4494/4494Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 929Number of blocks in projector: 929Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 11--- Eigsh_solver_block: 1 / 11 ---Block_size: 372Use standard eigh solver.--- Eigsh_solver_block: 2 / 11 ---Block_size: 234Use standard eigh solver.--- Eigsh_solver_block: 3 / 11 ---Block_size: 192Use standard eigh solver.--- Eigsh_solver_block: 4 / 11 ---Block_size: 123Use standard eigh solver.--- Eigsh_solver_block: 5 / 11 ---Block_size: 2Use standard eigh solver.--- Eigsh_solver_block: 6 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 7 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 8 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 9 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 10 / 11 ---Block_size: 1Use standard eigh solver.--- Eigsh_solver_block: 11 / 11 ---Block_size: 1Use standard eigh solver.Tree of FC basis block matrices:- (929, 912), data: False|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (1, 1), data: True|-- (2, 2), data: True|-- (123, 119), data: True|-- (192, 188), data: True|-- (234, 229), data: True|-- (372, 368), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 20:23:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:23:06]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-4 (82)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.863093885000001 2.863093885000001 5.397046600000000 b 2.863093885000001 -2.863093885000001 5.397046600000000 c 2.863093885000001 2.863093885000001 -5.397046600000000Atomic positions (fractional): 1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Se 0.86143314081792 0.39708721045640 0.97628187026259 78.960 4 Se 0.42080534019381 0.88515127055533 0.02371812973741 78.960 5 Se 0.11484872944467 0.13856685918208 0.53565406963849 78.960 6 Se 0.60291278954360 0.57919465980619 0.46434593036151 78.960 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590-------------------------------- supercell ---------------------------------Lattice vectors: a 11.452375540000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.452375540000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.588186400000001Atomic positions (fractional): 1 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 1 2 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 1 3 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 1 4 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 1 5 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 1 6 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 1 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 1 8 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 17 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 1 18 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 19 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 20 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 1 21 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 1 22 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 23 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 24 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 33 Se 0.12798398497527 0.36015695015603 0.07055962025293 78.960 > 33 34 Se 0.62798398497527 0.36015695015603 0.07055962025293 78.960 > 33 35 Se 0.12798398497527 0.86015695015603 0.07055962025293 78.960 > 33 36 Se 0.62798398497527 0.86015695015603 0.07055962025293 78.960 > 33 37 Se 0.12798398497527 0.36015695015603 0.57055962025293 78.960 > 33 38 Se 0.62798398497527 0.36015695015603 0.57055962025293 78.960 > 33 39 Se 0.12798398497527 0.86015695015603 0.57055962025293 78.960 > 33 40 Se 0.62798398497527 0.86015695015603 0.57055962025293 78.960 > 33 41 Se 0.37201601502473 0.13984304984397 0.07055962025293 78.960 > 41 42 Se 0.87201601502473 0.13984304984397 0.07055962025293 78.960 > 41 43 Se 0.37201601502473 0.63984304984397 0.07055962025293 78.960 > 41 44 Se 0.87201601502473 0.63984304984397 0.07055962025293 78.960 > 41 45 Se 0.37201601502473 0.13984304984397 0.57055962025293 78.960 > 41 46 Se 0.87201601502473 0.13984304984397 0.57055962025293 78.960 > 41 47 Se 0.37201601502473 0.63984304984397 0.57055962025293 78.960 > 41 48 Se 0.87201601502473 0.63984304984397 0.57055962025293 78.960 > 41 49 Se 0.38984304984397 0.37798398497527 0.17944037974707 78.960 > 49 50 Se 0.88984304984397 0.37798398497527 0.17944037974707 78.960 > 49 51 Se 0.38984304984397 0.87798398497527 0.17944037974707 78.960 > 49 52 Se 0.88984304984397 0.87798398497527 0.17944037974707 78.960 > 49 53 Se 0.38984304984397 0.37798398497527 0.67944037974707 78.960 > 49 54 Se 0.88984304984397 0.37798398497527 0.67944037974707 78.960 > 49 55 Se 0.38984304984397 0.87798398497527 0.67944037974707 78.960 > 49 56 Se 0.88984304984397 0.87798398497527 0.67944037974707 78.960 > 49 57 Se 0.11015695015603 0.12201601502473 0.17944037974707 78.960 > 57 58 Se 0.61015695015603 0.12201601502473 0.17944037974707 78.960 > 57 59 Se 0.11015695015603 0.62201601502473 0.17944037974707 78.960 > 57 60 Se 0.61015695015603 0.62201601502473 0.17944037974707 78.960 > 57 61 Se 0.11015695015603 0.12201601502473 0.67944037974707 78.960 > 57 62 Se 0.61015695015603 0.12201601502473 0.67944037974707 78.960 > 57 63 Se 0.11015695015603 0.62201601502473 0.67944037974707 78.960 > 57 64 Se 0.61015695015603 0.62201601502473 0.67944037974707 78.960 > 57 65 Se 0.37798398497527 0.11015695015603 0.32055962025293 78.960 > 33 66 Se 0.87798398497527 0.11015695015603 0.32055962025293 78.960 > 33 67 Se 0.37798398497527 0.61015695015603 0.32055962025293 78.960 > 33 68 Se 0.87798398497527 0.61015695015603 0.32055962025293 78.960 > 33 69 Se 0.37798398497527 0.11015695015603 0.82055962025293 78.960 > 33 70 Se 0.87798398497527 0.11015695015603 0.82055962025293 78.960 > 33 71 Se 0.37798398497527 0.61015695015603 0.82055962025293 78.960 > 33 72 Se 0.87798398497527 0.61015695015603 0.82055962025293 78.960 > 33 73 Se 0.12201601502473 0.38984304984397 0.32055962025293 78.960 > 41 74 Se 0.62201601502473 0.38984304984397 0.32055962025293 78.960 > 41 75 Se 0.12201601502473 0.88984304984397 0.32055962025293 78.960 > 41 76 Se 0.62201601502473 0.88984304984397 0.32055962025293 78.960 > 41 77 Se 0.12201601502473 0.38984304984397 0.82055962025293 78.960 > 41 78 Se 0.62201601502473 0.38984304984397 0.82055962025293 78.960 > 41 79 Se 0.12201601502473 0.88984304984397 0.82055962025293 78.960 > 41 80 Se 0.62201601502473 0.88984304984397 0.82055962025293 78.960 > 41 81 Se 0.13984304984397 0.12798398497527 0.42944037974707 78.960 > 49 82 Se 0.63984304984397 0.12798398497527 0.42944037974707 78.960 > 49 83 Se 0.13984304984397 0.62798398497527 0.42944037974707 78.960 > 49 84 Se 0.63984304984397 0.62798398497527 0.42944037974707 78.960 > 49 85 Se 0.13984304984397 0.12798398497527 0.92944037974707 78.960 > 49 86 Se 0.63984304984397 0.12798398497527 0.92944037974707 78.960 > 49 87 Se 0.13984304984397 0.62798398497527 0.92944037974707 78.960 > 49 88 Se 0.63984304984397 0.62798398497527 0.92944037974707 78.960 > 49 89 Se 0.36015695015603 0.37201601502473 0.42944037974707 78.960 > 57 90 Se 0.86015695015603 0.37201601502473 0.42944037974707 78.960 > 57 91 Se 0.36015695015603 0.87201601502473 0.42944037974707 78.960 > 57 92 Se 0.86015695015603 0.87201601502473 0.42944037974707 78.960 > 57 93 Se 0.36015695015603 0.37201601502473 0.92944037974707 78.960 > 57 94 Se 0.86015695015603 0.37201601502473 0.92944037974707 78.960 > 57 95 Se 0.36015695015603 0.87201601502473 0.92944037974707 78.960 > 57 96 Se 0.86015695015603 0.87201601502473 0.92944037974707 78.960 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 10.5437477 0.0000002 0.0000000 -0.0000002 10.5437477 0.0000000 0.0000000 0.0000000 8.7750441-------------------------- Born effective charges -------------------------- 1 Ga 2.7359403 0.6621033 0.0000000 -0.6621033 2.7359403 0.0000000 0.0000000 0.0000000 2.6412823 2 Ga 2.4921475 0.0567457 0.0000000 -0.0567457 2.4921475 0.0000000 0.0000000 0.0000000 2.8877140 3 Se -1.8529263 0.4445615 -0.3043291 0.6530477 -2.1819210 -0.4892972 -0.5423209 -0.5038660 -1.9741549 4 Se -1.8529263 0.4445615 0.3043291 0.6530477 -2.1819210 0.4892972 0.5423209 0.5038660 -1.9741549 5 Se -2.1819210 -0.6530477 -0.4892972 -0.4445615 -1.8529263 0.3043291 -0.5038660 0.5423209 -1.9741549 6 Se -2.1819210 -0.6530477 0.4892972 -0.4445615 -1.8529263 -0.3043291 0.5038660 -0.5423209 -1.9741549 7 Hg 2.8416069 -0.3018766 0.0000000 0.3018766 2.8416069 0.0000000 0.0000000 0.0000000 2.3676233----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 9, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 33, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 97, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000007 (yzy) -0.00000007 (yzy) -0.00000007 (yyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000003 (yx) 0.00000003 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:23:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:23:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 2]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I-4 (82)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.863093885000001 2.863093885000001 5.397046600000000 b 2.863093885000001 -2.863093885000001 5.397046600000000 c 2.863093885000001 2.863093885000001 -5.397046600000000Atomic positions (fractional): 1 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 2 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 3 Se 0.86143314081792 0.39708721045640 0.97628187026259 78.960 4 Se 0.42080534019381 0.88515127055533 0.02371812973741 78.960 5 Se 0.11484872944467 0.13856685918208 0.53565406963849 78.960 6 Se 0.60291278954360 0.57919465980619 0.46434593036151 78.960 7 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590-------------------------------- supercell ---------------------------------Lattice vectors: a 11.452375540000002 0.000000000000000 0.000000000000000 b 0.000000000000000 11.452375540000002 0.000000000000000 c 0.000000000000000 0.000000000000000 21.588186400000001Atomic positions (fractional): 1 Ga 0.25000000000000 0.25000000000000 0.00000000000000 69.723 > 1 2 Ga 0.75000000000000 0.25000000000000 0.00000000000000 69.723 > 1 3 Ga 0.25000000000000 0.75000000000000 0.00000000000000 69.723 > 1 4 Ga 0.75000000000000 0.75000000000000 0.00000000000000 69.723 > 1 5 Ga 0.25000000000000 0.25000000000000 0.50000000000000 69.723 > 1 6 Ga 0.75000000000000 0.25000000000000 0.50000000000000 69.723 > 1 7 Ga 0.25000000000000 0.75000000000000 0.50000000000000 69.723 > 1 8 Ga 0.75000000000000 0.75000000000000 0.50000000000000 69.723 > 1 9 Ga 0.25000000000000 0.00000000000000 0.12500000000000 69.723 > 9 10 Ga 0.75000000000000 0.00000000000000 0.12500000000000 69.723 > 9 11 Ga 0.25000000000000 0.50000000000000 0.12500000000000 69.723 > 9 12 Ga 0.75000000000000 0.50000000000000 0.12500000000000 69.723 > 9 13 Ga 0.25000000000000 0.00000000000000 0.62500000000000 69.723 > 9 14 Ga 0.75000000000000 0.00000000000000 0.62500000000000 69.723 > 9 15 Ga 0.25000000000000 0.50000000000000 0.62500000000000 69.723 > 9 16 Ga 0.75000000000000 0.50000000000000 0.62500000000000 69.723 > 9 17 Ga 0.00000000000000 0.00000000000000 0.25000000000000 69.723 > 1 18 Ga 0.50000000000000 0.00000000000000 0.25000000000000 69.723 > 1 19 Ga 0.00000000000000 0.50000000000000 0.25000000000000 69.723 > 1 20 Ga 0.50000000000000 0.50000000000000 0.25000000000000 69.723 > 1 21 Ga 0.00000000000000 0.00000000000000 0.75000000000000 69.723 > 1 22 Ga 0.50000000000000 0.00000000000000 0.75000000000000 69.723 > 1 23 Ga 0.00000000000000 0.50000000000000 0.75000000000000 69.723 > 1 24 Ga 0.50000000000000 0.50000000000000 0.75000000000000 69.723 > 1 25 Ga 0.00000000000000 0.25000000000000 0.37500000000000 69.723 > 9 26 Ga 0.50000000000000 0.25000000000000 0.37500000000000 69.723 > 9 27 Ga 0.00000000000000 0.75000000000000 0.37500000000000 69.723 > 9 28 Ga 0.50000000000000 0.75000000000000 0.37500000000000 69.723 > 9 29 Ga 0.00000000000000 0.25000000000000 0.87500000000000 69.723 > 9 30 Ga 0.50000000000000 0.25000000000000 0.87500000000000 69.723 > 9 31 Ga 0.00000000000000 0.75000000000000 0.87500000000000 69.723 > 9 32 Ga 0.50000000000000 0.75000000000000 0.87500000000000 69.723 > 9 33 Se 0.12798398497527 0.36015695015603 0.07055962025293 78.960 > 33 34 Se 0.62798398497527 0.36015695015603 0.07055962025293 78.960 > 33 35 Se 0.12798398497527 0.86015695015603 0.07055962025293 78.960 > 33 36 Se 0.62798398497527 0.86015695015603 0.07055962025293 78.960 > 33 37 Se 0.12798398497527 0.36015695015603 0.57055962025293 78.960 > 33 38 Se 0.62798398497527 0.36015695015603 0.57055962025293 78.960 > 33 39 Se 0.12798398497527 0.86015695015603 0.57055962025293 78.960 > 33 40 Se 0.62798398497527 0.86015695015603 0.57055962025293 78.960 > 33 41 Se 0.37201601502473 0.13984304984397 0.07055962025293 78.960 > 41 42 Se 0.87201601502473 0.13984304984397 0.07055962025293 78.960 > 41 43 Se 0.37201601502473 0.63984304984397 0.07055962025293 78.960 > 41 44 Se 0.87201601502473 0.63984304984397 0.07055962025293 78.960 > 41 45 Se 0.37201601502473 0.13984304984397 0.57055962025293 78.960 > 41 46 Se 0.87201601502473 0.13984304984397 0.57055962025293 78.960 > 41 47 Se 0.37201601502473 0.63984304984397 0.57055962025293 78.960 > 41 48 Se 0.87201601502473 0.63984304984397 0.57055962025293 78.960 > 41 49 Se 0.38984304984397 0.37798398497527 0.17944037974707 78.960 > 49 50 Se 0.88984304984397 0.37798398497527 0.17944037974707 78.960 > 49 51 Se 0.38984304984397 0.87798398497527 0.17944037974707 78.960 > 49 52 Se 0.88984304984397 0.87798398497527 0.17944037974707 78.960 > 49 53 Se 0.38984304984397 0.37798398497527 0.67944037974707 78.960 > 49 54 Se 0.88984304984397 0.37798398497527 0.67944037974707 78.960 > 49 55 Se 0.38984304984397 0.87798398497527 0.67944037974707 78.960 > 49 56 Se 0.88984304984397 0.87798398497527 0.67944037974707 78.960 > 49 57 Se 0.11015695015603 0.12201601502473 0.17944037974707 78.960 > 57 58 Se 0.61015695015603 0.12201601502473 0.17944037974707 78.960 > 57 59 Se 0.11015695015603 0.62201601502473 0.17944037974707 78.960 > 57 60 Se 0.61015695015603 0.62201601502473 0.17944037974707 78.960 > 57 61 Se 0.11015695015603 0.12201601502473 0.67944037974707 78.960 > 57 62 Se 0.61015695015603 0.12201601502473 0.67944037974707 78.960 > 57 63 Se 0.11015695015603 0.62201601502473 0.67944037974707 78.960 > 57 64 Se 0.61015695015603 0.62201601502473 0.67944037974707 78.960 > 57 65 Se 0.37798398497527 0.11015695015603 0.32055962025293 78.960 > 33 66 Se 0.87798398497527 0.11015695015603 0.32055962025293 78.960 > 33 67 Se 0.37798398497527 0.61015695015603 0.32055962025293 78.960 > 33 68 Se 0.87798398497527 0.61015695015603 0.32055962025293 78.960 > 33 69 Se 0.37798398497527 0.11015695015603 0.82055962025293 78.960 > 33 70 Se 0.87798398497527 0.11015695015603 0.82055962025293 78.960 > 33 71 Se 0.37798398497527 0.61015695015603 0.82055962025293 78.960 > 33 72 Se 0.87798398497527 0.61015695015603 0.82055962025293 78.960 > 33 73 Se 0.12201601502473 0.38984304984397 0.32055962025293 78.960 > 41 74 Se 0.62201601502473 0.38984304984397 0.32055962025293 78.960 > 41 75 Se 0.12201601502473 0.88984304984397 0.32055962025293 78.960 > 41 76 Se 0.62201601502473 0.88984304984397 0.32055962025293 78.960 > 41 77 Se 0.12201601502473 0.38984304984397 0.82055962025293 78.960 > 41 78 Se 0.62201601502473 0.38984304984397 0.82055962025293 78.960 > 41 79 Se 0.12201601502473 0.88984304984397 0.82055962025293 78.960 > 41 80 Se 0.62201601502473 0.88984304984397 0.82055962025293 78.960 > 41 81 Se 0.13984304984397 0.12798398497527 0.42944037974707 78.960 > 49 82 Se 0.63984304984397 0.12798398497527 0.42944037974707 78.960 > 49 83 Se 0.13984304984397 0.62798398497527 0.42944037974707 78.960 > 49 84 Se 0.63984304984397 0.62798398497527 0.42944037974707 78.960 > 49 85 Se 0.13984304984397 0.12798398497527 0.92944037974707 78.960 > 49 86 Se 0.63984304984397 0.12798398497527 0.92944037974707 78.960 > 49 87 Se 0.13984304984397 0.62798398497527 0.92944037974707 78.960 > 49 88 Se 0.63984304984397 0.62798398497527 0.92944037974707 78.960 > 49 89 Se 0.36015695015603 0.37201601502473 0.42944037974707 78.960 > 57 90 Se 0.86015695015603 0.37201601502473 0.42944037974707 78.960 > 57 91 Se 0.36015695015603 0.87201601502473 0.42944037974707 78.960 > 57 92 Se 0.86015695015603 0.87201601502473 0.42944037974707 78.960 > 57 93 Se 0.36015695015603 0.37201601502473 0.92944037974707 78.960 > 57 94 Se 0.86015695015603 0.37201601502473 0.92944037974707 78.960 > 57 95 Se 0.36015695015603 0.87201601502473 0.92944037974707 78.960 > 57 96 Se 0.86015695015603 0.87201601502473 0.92944037974707 78.960 > 57 97 Hg 0.00000000000000 0.00000000000000 0.00000000000000 200.590 > 97 98 Hg 0.50000000000000 0.00000000000000 0.00000000000000 200.590 > 97 99 Hg 0.00000000000000 0.50000000000000 0.00000000000000 200.590 > 97 100 Hg 0.50000000000000 0.50000000000000 0.00000000000000 200.590 > 97 101 Hg 0.00000000000000 0.00000000000000 0.50000000000000 200.590 > 97 102 Hg 0.50000000000000 0.00000000000000 0.50000000000000 200.590 > 97 103 Hg 0.00000000000000 0.50000000000000 0.50000000000000 200.590 > 97 104 Hg 0.50000000000000 0.50000000000000 0.50000000000000 200.590 > 97 105 Hg 0.25000000000000 0.25000000000000 0.25000000000000 200.590 > 97 106 Hg 0.75000000000000 0.25000000000000 0.25000000000000 200.590 > 97 107 Hg 0.25000000000000 0.75000000000000 0.25000000000000 200.590 > 97 108 Hg 0.75000000000000 0.75000000000000 0.25000000000000 200.590 > 97 109 Hg 0.25000000000000 0.25000000000000 0.75000000000000 200.590 > 97 110 Hg 0.75000000000000 0.25000000000000 0.75000000000000 200.590 > 97 111 Hg 0.25000000000000 0.75000000000000 0.75000000000000 200.590 > 97 112 Hg 0.75000000000000 0.75000000000000 0.75000000000000 200.590 > 97----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 10.5437477 0.0000002 0.0000000 -0.0000002 10.5437477 0.0000000 0.0000000 0.0000000 8.7750441-------------------------- Born effective charges -------------------------- 1 Ga 2.7359403 0.6621033 0.0000000 -0.6621033 2.7359403 0.0000000 0.0000000 0.0000000 2.6412823 2 Ga 2.4921475 0.0567457 0.0000000 -0.0567457 2.4921475 0.0000000 0.0000000 0.0000000 2.8877140 3 Se -1.8529263 0.4445615 -0.3043291 0.6530477 -2.1819210 -0.4892972 -0.5423209 -0.5038660 -1.9741549 4 Se -1.8529263 0.4445615 0.3043291 0.6530477 -2.1819210 0.4892972 0.5423209 0.5038660 -1.9741549 5 Se -2.1819210 -0.6530477 -0.4892972 -0.4445615 -1.8529263 0.3043291 -0.5038660 0.5423209 -1.9741549 6 Se -2.1819210 -0.6530477 0.4892972 -0.4445615 -1.8529263 -0.3043291 0.5038660 -0.5423209 -1.9741549 7 Hg 2.8416069 -0.3018766 0.0000000 0.3018766 2.8416069 0.0000000 0.0000000 0.0000000 2.3676233----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000007 (yzy) -0.00000007 (yzy) -0.00000007 (yyz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 1 9 90 ]Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 5 5 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 287, Lambda: 0.24Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/126) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.611 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 -0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 4.032 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 4.631 ( 0.000 0.000 0.000) 0.000 5.125 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 -0.000 0.000) 0.000 5.815 ( 0.000 0.000 0.000) 0.000 6.150 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 6.819 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 7.659 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/126) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.472 ( 10.420 11.698 0.000) 15.665 0.585 ( 13.311 14.395 0.000) 19.606 0.813 ( 19.150 18.312 -0.000) 26.497 1.501 ( 2.502 -0.826 -0.000) 2.635 1.575 ( -0.767 1.015 0.000) 1.272 1.619 ( 0.580 1.054 0.000) 1.203 2.749 ( -3.122 -3.982 -0.000) 5.060 2.784 ( -2.606 -1.554 0.000) 3.034 3.497 ( 1.205 1.191 -0.000) 1.694 4.038 ( 0.739 0.368 -0.000) 0.825 4.609 ( 0.813 -3.483 -0.000) 3.576 4.696 ( -7.211 -0.901 0.000) 7.267 5.192 ( 2.833 1.204 -0.000) 3.079 5.282 ( 0.993 1.095 0.000) 1.478 5.786 ( -1.312 -1.180 0.000) 1.765 6.144 ( -0.201 -0.083 0.000) 0.217 6.838 ( 0.686 0.960 0.000) 1.180 7.089 ( 1.609 0.601 -0.000) 1.718 7.303 ( 1.088 1.800 0.000) 2.104 7.621 ( -2.105 -1.447 0.000) 2.554 7.664 ( 0.021 -0.824 -0.000) 0.824======================= Grid point 2 (3/126) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( 5.198 7.420 0.000) 9.060 1.010 ( 7.453 7.191 -0.000) 10.356 1.324 ( 6.436 3.580 -0.000) 7.364 1.570 ( 6.501 -1.169 -0.000) 6.605 1.612 ( 0.107 6.268 0.000) 6.268 1.692 ( 3.076 3.608 0.000) 4.741 2.582 ( -5.741 -3.484 0.000) 6.715 2.674 ( -2.890 -3.332 -0.000) 4.411 3.535 ( 0.584 0.701 0.000) 0.912 4.106 ( 4.147 2.142 -0.000) 4.667 4.510 ( -1.483 -4.056 -0.000) 4.318 4.593 ( -5.007 1.649 0.000) 5.272 5.246 ( 2.160 -0.992 -0.000) 2.377 5.306 ( -0.121 0.122 0.000) 0.171 5.743 ( -1.157 -0.276 0.000) 1.190 6.157 ( 1.073 0.999 -0.000) 1.466 6.869 ( 0.357 0.824 0.000) 0.898 7.119 ( 1.144 -0.793 -0.000) 1.392 7.370 ( 1.196 1.899 0.000) 2.245 7.534 ( -4.192 -0.945 0.000) 4.297 7.657 ( 1.859 -0.853 -0.000) 2.045======================= Grid point 3 (4/126) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -0.317 3.586 0.000) 3.600 1.157 ( 2.835 -0.831 -0.000) 2.955 1.295 ( -4.363 -4.071 0.000) 5.967 1.604 ( 4.637 -4.323 -0.000) 6.340 1.769 ( -0.864 5.011 0.000) 5.085 1.849 ( 4.549 2.464 -0.000) 5.173 2.407 ( -7.298 -1.189 0.000) 7.394 2.604 ( 0.707 -0.728 -0.000) 1.015 3.571 ( 1.791 1.081 -0.000) 2.092 4.260 ( 5.986 2.591 -0.000) 6.523 4.452 ( -0.946 0.714 0.000) 1.185 4.536 ( -3.560 1.173 0.000) 3.748 5.178 ( -3.399 -4.072 -0.000) 5.304 5.340 ( 3.594 -0.312 -0.000) 3.608 5.736 ( -0.750 1.265 0.000) 1.470 6.227 ( 2.584 2.082 -0.000) 3.318 6.869 ( -0.991 -0.384 0.000) 1.063 7.104 ( 0.376 -1.770 -0.000) 1.809 7.373 ( -3.765 -0.262 0.000) 3.774 7.452 ( -0.619 -1.029 -0.000) 1.200 7.724 ( 3.349 1.967 -0.000) 3.884======================= Grid point 4 (5/126) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( -0.163 2.004 0.000) 2.011 1.098 ( -4.637 -4.139 0.000) 6.216 1.155 ( 0.810 -1.612 -0.000) 1.804 1.572 ( 0.009 -2.530 -0.000) 2.530 1.837 ( 3.193 0.509 -0.000) 3.234 1.903 ( -1.473 0.532 0.000) 1.566 2.286 ( -3.303 0.095 0.000) 3.304 2.636 ( 1.066 0.660 -0.000) 1.254 3.627 ( 1.249 0.749 -0.000) 1.457 4.387 ( 3.491 -0.136 -0.000) 3.493 4.468 ( -2.161 1.961 0.000) 2.918 4.529 ( 0.674 1.948 0.000) 2.061 5.023 ( -3.032 -3.292 -0.000) 4.476 5.399 ( 2.317 -0.250 -0.000) 2.330 5.751 ( -0.356 0.996 0.000) 1.057 6.307 ( 1.513 1.142 -0.000) 1.896 6.830 ( -1.003 -0.697 0.000) 1.222 7.084 ( 0.294 -0.743 -0.000) 0.799 7.280 ( -2.747 -0.662 0.000) 2.825 7.444 ( 0.359 -0.406 -0.000) 0.542 7.817 ( 1.691 1.375 -0.000) 2.180======================= Grid point 9 (6/126) =======================q-point: ( 0.21 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.651 ( -0.192 14.394 -0.965) 14.428 0.843 ( 0.529 11.960 11.114) 16.335 1.179 ( -0.266 14.208 7.748) 16.185 1.463 ( -0.951 -1.637 1.633) 2.500 1.668 ( 0.820 5.856 1.874) 6.203 1.695 ( -0.640 5.980 4.164) 7.315 2.637 ( 0.222 -6.650 -0.907) 6.715 2.801 ( 0.249 -0.129 -1.637) 1.661 3.458 ( 0.034 -0.488 -2.941) 2.982 4.065 ( -0.537 0.997 1.744) 2.079 4.527 ( -0.600 -4.053 0.659) 4.150 4.712 ( 2.602 -1.695 -3.149) 4.423 5.141 ( -2.020 -1.266 -1.805) 2.990 5.298 ( 0.258 1.335 0.492) 1.445 5.733 ( 0.341 -2.629 -1.176) 2.901 6.202 ( 0.115 -2.282 6.026) 6.445 6.910 ( 0.800 3.624 0.052) 3.711 7.070 ( -1.608 1.454 -0.773) 2.301 7.352 ( 0.546 2.431 1.092) 2.721 7.522 ( 0.734 0.726 -2.123) 2.360 7.725 ( -0.649 -3.796 2.022) 4.350======================= Grid point 10 (7/126) =======================q-point: ( 0.21 -0.01 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.928 ( 3.828 7.699 -4.208) 9.572 1.056 ( -0.735 9.341 4.982) 10.612 1.356 ( 0.170 2.961 1.604) 3.372 1.445 ( 1.915 -0.142 0.807) 2.083 1.731 ( -2.202 3.027 0.727) 3.813 1.910 ( 1.477 10.241 7.113) 12.556 2.536 ( 0.607 -3.834 0.778) 3.959 2.744 ( -5.069 -0.575 -1.213) 5.243 3.464 ( 2.774 -1.882 -2.197) 4.008 4.109 ( 1.439 3.259 1.207) 3.761 4.459 ( 0.240 -2.310 0.583) 2.394 4.672 ( -1.526 -2.075 -2.008) 3.266 5.104 ( 1.220 -2.560 -2.997) 4.126 5.318 ( -0.635 0.474 0.341) 0.863 5.704 ( 1.709 -2.050 -0.051) 2.669 6.193 ( 0.751 0.501 2.904) 3.041 6.962 ( -2.579 3.423 0.435) 4.308 7.079 ( 0.424 0.194 -0.600) 0.760 7.402 ( 0.244 1.404 0.535) 1.522 7.535 ( 1.911 -1.695 1.084) 2.775 7.646 ( -2.463 -0.503 -1.068) 2.731======================= Grid point 11 (8/126) =======================q-point: ( 0.21 -0.01 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 1.428 -0.776 -0.960) 1.888 1.159 ( -2.573 5.905 -0.083) 6.442 1.321 ( -3.830 -2.124 1.216) 4.545 1.504 ( 1.652 0.437 1.018) 1.989 1.772 ( 0.905 3.225 -1.221) 3.566 2.022 ( -3.939 4.575 4.278) 7.399 2.484 ( -1.919 -2.579 0.571) 3.265 2.631 ( -4.884 0.869 -1.490) 5.180 3.505 ( 5.154 -1.512 0.328) 5.382 4.236 ( 2.951 4.157 0.466) 5.119 4.456 ( 1.257 0.545 -0.209) 1.386 4.605 ( -1.874 -1.324 -1.110) 2.549 5.068 ( 1.371 -4.127 -2.432) 4.982 5.296 ( -0.489 -0.488 0.648) 0.947 5.718 ( 2.430 -1.038 0.551) 2.699 6.246 ( 1.593 2.252 1.011) 2.938 6.944 ( -3.398 0.788 0.288) 3.500 7.081 ( -0.628 0.470 0.049) 0.786 7.421 ( -0.573 1.000 -0.460) 1.241 7.478 ( -4.045 -1.456 -0.530) 4.332 7.673 ( 4.164 0.741 0.442) 4.252======================= Grid point 12 (9/126) =======================q-point: ( 0.21 -0.01 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 0.982 -1.568 0.415) 1.896 1.128 ( -4.241 -3.049 0.059) 5.223 1.238 ( -3.849 5.209 0.025) 6.477 1.552 ( 1.945 1.012 2.251) 3.142 1.829 ( -0.897 2.152 -2.981) 3.784 2.019 ( -2.984 3.316 4.919) 6.640 2.351 ( -4.530 -2.767 -0.774) 5.364 2.606 ( -1.288 1.508 -2.806) 3.436 3.580 ( 4.653 -1.645 1.455) 5.145 4.338 ( 1.783 1.391 -0.375) 2.293 4.512 ( 1.627 -0.495 -1.176) 2.068 4.544 ( -1.851 0.029 0.093) 1.854 4.995 ( -0.911 -2.578 -0.342) 2.755 5.322 ( 3.212 0.135 -0.416) 3.242 5.737 ( 1.418 -1.429 1.086) 2.288 6.317 ( 0.925 1.754 0.075) 1.984 6.886 ( -2.606 0.443 0.042) 2.643 7.079 ( -1.027 0.878 0.038) 1.352 7.357 ( -4.925 0.382 -0.931) 5.026 7.447 ( -0.242 1.206 -0.250) 1.255 7.764 ( 4.061 -0.852 0.370) 4.166======================= Grid point 13 (10/126) =======================q-point: ( 0.21 -0.01 -0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -0.211 -1.080 1.696) 2.022 1.117 ( 3.314 4.199 0.666) 5.391 1.267 ( -3.442 4.060 -0.296) 5.331 1.608 ( 0.575 1.914 -0.244) 2.013 1.853 ( -0.272 1.250 -4.134) 4.327 2.000 ( -5.374 2.394 3.683) 6.940 2.280 ( 0.522 0.971 3.031) 3.226 2.611 ( -0.815 1.107 -2.923) 3.230 3.597 ( 1.939 -3.392 1.008) 4.035 4.360 ( 0.838 -1.872 -1.031) 2.295 4.475 ( 0.280 -2.072 -0.168) 2.097 4.512 ( -3.435 -0.509 0.930) 3.595 5.003 ( 2.889 1.663 -0.708) 3.407 5.382 ( 1.854 -0.076 -2.017) 2.740 5.707 ( 0.324 -3.072 2.035) 3.699 6.327 ( -1.514 -0.394 -0.098) 1.568 6.887 ( -1.070 3.128 0.150) 3.309 7.082 ( 0.691 0.335 -0.226) 0.801 7.315 ( -2.394 2.626 0.096) 3.555 7.468 ( -0.605 1.482 -0.722) 1.756 7.774 ( 1.201 -3.229 0.124) 3.447======================= Grid point 14 (11/126) =======================q-point: ( 0.21 -0.01 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( -1.188 0.545 2.155) 2.520 1.213 ( -5.484 -0.906 -2.202) 5.979 1.304 ( 3.245 4.716 0.698) 5.767 1.609 ( -1.422 -2.057 -3.025) 3.925 1.833 ( -3.419 1.180 0.045) 3.617 1.965 ( -4.836 3.641 2.924) 6.722 2.368 ( 3.419 2.369 3.915) 5.713 2.642 ( 0.382 3.310 -0.901) 3.452 3.534 ( 0.324 -4.537 -0.293) 4.558 4.318 ( -4.474 -2.651 -0.770) 5.257 4.367 ( 1.412 -2.559 0.678) 3.000 4.524 ( 1.222 1.634 0.850) 2.210 5.118 ( 4.489 1.303 -2.550) 5.325 5.372 ( -1.864 -0.685 -1.936) 2.773 5.665 ( 2.065 -2.838 1.900) 3.991 6.258 ( -2.668 -1.665 0.714) 3.225 6.932 ( -1.812 3.367 0.139) 3.826 7.125 ( 1.539 1.036 -0.215) 1.867 7.353 ( 0.855 2.573 0.970) 2.880 7.466 ( -1.179 -0.281 -0.552) 1.332 7.718 ( -0.495 -2.051 -0.374) 2.143======================= Grid point 15 (12/126) =======================q-point: ( 0.21 -0.01 -0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.946 ( -6.503 -2.796 -1.709) 7.282 1.008 ( -10.245 -0.301 2.545) 10.561 1.382 ( -2.079 0.529 -0.429) 2.188 1.499 ( -1.658 -4.232 1.153) 4.689 1.771 ( -6.074 1.526 1.351) 6.407 1.870 ( -8.435 -0.751 7.323) 11.196 2.493 ( 5.864 1.484 0.884) 6.113 2.742 ( 0.718 4.520 -0.614) 4.618 3.469 ( 1.067 -2.999 -2.146) 3.838 4.150 ( -4.531 -2.804 0.611) 5.363 4.438 ( 5.082 0.580 0.396) 5.130 4.596 ( 1.861 3.138 -0.589) 3.696 5.179 ( 1.896 -2.268 -3.259) 4.400 5.320 ( -1.725 -0.025 -0.182) 1.734 5.680 ( 2.969 -0.936 0.155) 3.117 6.194 ( -0.760 -0.877 2.709) 2.947 6.938 ( -3.107 2.472 -0.337) 3.985 7.136 ( -0.891 -1.118 0.249) 1.451 7.396 ( -2.109 0.079 0.514) 2.172 7.462 ( 3.625 0.628 0.712) 3.748 7.697 ( -0.208 0.370 -0.712) 0.828======================= Grid point 17 (13/126) =======================q-point: ( 0.21 -0.01 -0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.502 ( -9.996 9.344 3.772) 14.193 0.608 ( -7.408 8.705 11.505) 16.218 1.048 ( -13.855 12.823 14.409) 23.749 1.508 ( 0.660 1.180 0.927) 1.639 1.583 ( -2.573 1.726 0.708) 3.178 1.638 ( -1.824 1.826 3.383) 4.255 2.733 ( 3.442 -3.030 -1.966) 4.989 2.770 ( 1.434 -2.100 -1.426) 2.916 3.472 ( -0.655 0.645 -3.165) 3.296 4.061 ( -0.025 0.337 2.379) 2.403 4.603 ( 2.911 0.175 -0.633) 2.984 4.668 ( -0.693 -3.834 -2.233) 4.490 5.190 ( 1.598 -0.065 -1.925) 2.503 5.282 ( -0.851 0.600 0.262) 1.073 5.767 ( 1.178 -1.419 -0.969) 2.083 6.249 ( 2.974 -3.128 8.691) 9.704 6.843 ( -1.067 0.503 0.518) 1.288 7.068 ( -1.537 2.911 -2.057) 3.882 7.321 ( -1.657 0.926 1.897) 2.684 7.492 ( -3.641 3.394 -5.298) 7.269 7.779 ( 4.980 -4.637 4.692) 8.265======================= Grid point 18 (14/126) =======================q-point: ( 0.42 -0.02 0.02)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( -0.292 2.441 -1.242) 2.755 1.286 ( 1.797 4.179 3.147) 5.532 1.418 ( -1.285 -0.190 1.840) 2.253 1.504 ( -0.430 2.483 -0.066) 2.521 1.817 ( -1.500 0.210 -0.117) 1.519 2.167 ( 0.644 4.771 3.674) 6.056 2.496 ( 1.339 -0.170 2.338) 2.699 2.742 ( -0.075 -1.098 -2.226) 2.483 3.340 ( -0.371 -1.633 -2.238) 2.795 4.228 ( -1.398 5.477 1.931) 5.973 4.389 ( 1.856 -4.074 -0.475) 4.502 4.550 ( 0.516 -2.337 -1.654) 2.909 5.060 ( -1.330 -0.699 -1.370) 2.033 5.348 ( -0.095 0.541 0.293) 0.623 5.640 ( 0.542 -1.121 0.168) 1.257 6.230 ( -0.008 0.171 1.149) 1.162 7.013 ( 0.783 1.041 -0.181) 1.315 7.122 ( -1.463 0.922 -0.177) 1.738 7.420 ( 0.039 0.080 0.360) 0.371 7.489 ( 1.678 -0.940 1.628) 2.520 7.654 ( -1.100 -0.045 -1.509) 1.868======================= Grid point 19 (15/126) =======================q-point: (-0.58 -0.02 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( 1.097 -1.754 -1.215) 2.399 1.267 ( -4.286 -0.917 -2.272) 4.937 1.397 ( -2.503 -1.133 2.030) 3.416 1.522 ( 0.619 0.606 -0.431) 0.968 1.820 ( 0.411 1.397 1.011) 1.773 2.200 ( -3.207 1.448 -3.006) 4.628 2.481 ( -2.286 -0.955 1.151) 2.732 2.699 ( -2.473 0.274 -0.932) 2.657 3.363 ( 5.613 -1.589 1.676) 6.070 4.294 ( 0.986 -0.233 -1.045) 1.456 4.377 ( 1.467 0.692 -1.294) 2.075 4.550 ( 1.049 0.645 -0.480) 1.322 5.024 ( -0.764 -0.800 2.360) 2.607 5.330 ( -1.639 -0.258 0.389) 1.704 5.659 ( 2.421 -0.186 0.470) 2.473 6.264 ( 0.852 2.174 -1.274) 2.660 6.976 ( -1.973 -2.285 0.340) 3.038 7.137 ( -0.263 1.303 -0.034) 1.330 7.432 ( 0.304 0.235 -0.253) 0.460 7.492 ( -1.638 0.988 -1.965) 2.742 7.645 ( 0.872 0.078 0.904) 1.259======================= Grid point 20 (16/126) =======================q-point: (-0.58 -0.02 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.944 ( 1.566 -2.442 -2.134) 3.602 1.120 ( -3.390 -4.030 -2.570) 5.860 1.352 ( -1.234 1.468 -0.913) 2.124 1.565 ( 1.588 1.079 0.072) 1.921 1.833 ( -0.826 -0.691 -2.820) 3.019 2.128 ( -2.912 -0.833 -5.254) 6.064 2.434 ( -2.837 2.227 5.309) 6.419 2.668 ( -2.814 1.713 -1.239) 3.520 3.447 ( 6.407 -3.085 2.813) 7.647 4.276 ( 2.665 -4.227 -3.324) 6.002 4.433 ( -0.326 2.429 -0.317) 2.471 4.580 ( -0.347 1.209 -0.202) 1.274 5.004 ( -0.007 -0.675 4.413) 4.464 5.302 ( -0.581 0.321 -0.297) 0.727 5.706 ( 1.977 -0.164 1.175) 2.306 6.325 ( 0.156 2.275 -2.434) 3.335 6.903 ( -0.719 -1.299 -0.174) 1.495 7.132 ( -1.418 -0.424 0.265) 1.504 7.424 ( -1.837 1.120 -1.573) 2.665 7.483 ( -1.555 1.905 -1.121) 2.702 7.683 ( 2.136 -0.443 0.483) 2.234======================= Grid point 21 (17/126) =======================q-point: (-0.58 -0.02 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( 2.621 -1.322 -2.602) 3.923 1.123 ( 4.435 3.355 -1.324) 5.716 1.364 ( -1.091 1.558 -0.842) 2.080 1.600 ( -0.206 0.235 -2.434) 2.454 1.788 ( 0.233 -1.419 -5.015) 5.217 2.114 ( -0.455 2.797 -2.422) 3.728 2.456 ( -1.432 3.680 6.213) 7.362 2.650 ( -2.388 1.861 -0.719) 3.112 3.461 ( 3.598 -5.671 1.716) 6.932 4.246 ( 2.544 -3.616 -3.425) 5.593 4.443 ( -1.306 0.474 1.309) 1.908 4.586 ( -1.573 0.706 0.474) 1.788 4.992 ( 0.482 -0.455 2.802) 2.879 5.325 ( 0.966 1.130 -1.421) 2.056 5.701 ( -0.375 -2.004 2.089) 2.919 6.333 ( -1.982 0.164 -2.666) 3.327 6.930 ( 2.127 2.492 -0.513) 3.316 7.081 ( -0.823 -1.584 0.561) 1.871 7.424 ( -1.862 2.355 -1.062) 3.184 7.504 ( -1.430 2.601 -0.273) 2.981 7.679 ( 0.904 -2.754 -0.654) 2.971======================= Grid point 22 (18/126) =======================q-point: (-0.58 -0.02 0.47)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( 1.710 -1.306 -1.609) 2.687 1.273 ( 0.266 3.630 -1.212) 3.836 1.389 ( 0.901 2.197 2.288) 3.297 1.567 ( -1.661 -1.221 -3.711) 4.245 1.807 ( 1.980 -0.004 -1.398) 2.423 2.179 ( -1.470 4.149 -1.058) 4.528 2.485 ( -1.836 2.191 3.664) 4.647 2.679 ( 1.073 2.702 0.166) 2.912 3.384 ( 1.273 -5.979 -0.251) 6.118 4.263 ( 3.659 -0.473 -2.402) 4.402 4.390 ( -3.959 -1.474 2.080) 4.708 4.542 ( -1.341 -0.576 0.701) 1.619 5.028 ( 2.451 0.671 -0.097) 2.543 5.356 ( -0.159 0.620 -1.359) 1.502 5.645 ( -0.273 -1.964 2.164) 2.935 6.272 ( -2.432 -1.111 -1.651) 3.143 7.011 ( -0.457 1.643 -0.354) 1.742 7.088 ( 3.134 0.831 0.405) 3.267 7.432 ( -0.846 0.763 -0.226) 1.162 7.489 ( -3.055 0.756 0.948) 3.287 7.657 ( 1.208 -1.105 -1.574) 2.271======================= Grid point 24 (19/126) =======================q-point: ( 0.42 -0.02 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( -6.285 2.482 0.187) 6.760 1.150 ( -7.314 -3.847 4.369) 9.348 1.380 ( -2.083 -0.068 0.434) 2.129 1.488 ( 0.452 1.689 4.549) 4.873 1.745 ( -2.782 -1.992 0.836) 3.522 2.057 ( -5.809 0.355 7.800) 9.732 2.545 ( 2.268 0.773 -0.266) 2.411 2.713 ( 0.899 -3.957 -2.006) 4.527 3.409 ( 0.390 3.844 -3.410) 5.153 4.142 ( -3.014 1.368 2.383) 4.079 4.468 ( 2.695 -0.264 0.111) 2.710 4.624 ( 2.343 -0.212 -2.704) 3.584 5.043 ( 0.891 -0.038 -3.256) 3.376 5.328 ( -0.776 -0.897 0.741) 1.398 5.694 ( 1.363 1.790 -1.126) 2.516 6.261 ( 1.999 0.633 4.060) 4.570 6.972 ( -3.318 -2.263 0.554) 4.054 7.065 ( -0.486 0.663 -0.808) 1.152 7.418 ( -0.723 0.192 1.152) 1.373 7.556 ( 1.196 -0.169 0.909) 1.511 7.628 ( 1.454 -0.671 -0.492) 1.675======================= Grid point 25 (20/126) =======================q-point: ( 0.42 -0.02 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.842 ( -5.540 5.545 0.566) 7.859 0.984 ( -3.761 2.835 4.921) 6.812 1.354 ( -0.617 0.047 0.446) 0.763 1.550 ( 0.137 1.126 2.787) 3.009 1.692 ( -0.805 2.951 3.444) 4.606 1.995 ( -3.539 2.540 8.268) 9.346 2.573 ( 1.399 -3.107 -2.824) 4.426 2.673 ( 2.702 -2.053 1.019) 3.543 3.456 ( -2.678 2.645 -4.065) 5.540 4.145 ( -1.868 3.049 2.215) 4.206 4.498 ( 2.584 -2.827 -0.482) 3.860 4.601 ( -0.064 -2.106 0.034) 2.107 5.095 ( 1.081 1.302 -6.258) 6.482 5.300 ( -0.131 -0.293 0.331) 0.461 5.726 ( -0.441 -0.149 -0.795) 0.922 6.293 ( 1.110 -1.371 4.893) 5.201 6.883 ( -1.229 -0.073 0.549) 1.348 7.109 ( 0.625 2.318 -0.555) 2.464 7.403 ( -0.619 -0.022 1.994) 2.088 7.514 ( -0.702 -1.774 -0.270) 1.927 7.681 ( 2.271 -0.506 0.624) 2.409======================= Grid point 26 (21/126) =======================q-point: ( 0.42 -0.02 -0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.890 ( -2.883 7.013 -1.195) 7.677 1.115 ( 4.220 5.943 6.281) 9.622 1.375 ( 0.996 2.408 -0.386) 2.634 1.518 ( -2.480 -0.065 0.968) 2.663 1.803 ( 0.426 4.154 1.828) 4.558 2.029 ( 0.423 5.220 9.092) 10.493 2.510 ( 0.712 -3.701 0.572) 3.812 2.721 ( 3.249 -0.419 -1.566) 3.631 3.410 ( -3.935 -0.081 -4.060) 5.655 4.173 ( -2.453 4.256 1.992) 5.301 4.446 ( 1.257 -4.819 0.368) 4.994 4.586 ( 0.985 -1.894 -0.491) 2.190 5.098 ( -1.041 -0.475 -5.202) 5.326 5.319 ( 0.933 0.966 0.198) 1.358 5.680 ( -1.437 -1.649 -0.290) 2.207 6.257 ( -0.580 -1.867 3.762) 4.240 6.932 ( 2.059 2.898 -0.350) 3.572 7.139 ( -1.187 1.008 0.011) 1.557 7.410 ( -0.241 1.366 0.968) 1.691 7.486 ( 1.819 -2.457 1.971) 3.638 7.679 ( -0.305 -0.986 -1.187) 1.573======================= Grid point 27 (22/126) =======================q-point: (-0.37 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( 0.144 -6.856 -0.982) 6.927 1.184 ( -1.446 -5.941 -6.664) 9.044 1.378 ( 0.257 -4.485 -0.282) 4.501 1.479 ( 0.949 0.456 -2.418) 2.638 1.787 ( 1.856 -3.042 -0.714) 3.634 2.041 ( -0.956 -8.257 -10.112) 13.090 2.526 ( -0.989 3.068 -0.377) 3.246 2.755 ( 0.107 0.245 3.096) 3.107 3.368 ( 0.009 1.087 4.289) 4.424 4.138 ( 0.922 -3.301 -2.220) 4.083 4.466 ( -0.590 3.839 -0.551) 3.923 4.610 ( -1.352 3.185 2.524) 4.283 5.065 ( 1.910 0.061 3.634) 4.106 5.334 ( -0.339 -0.941 -0.817) 1.292 5.669 ( -0.458 1.892 0.899) 2.144 6.253 ( -0.170 2.423 -4.127) 4.789 6.972 ( -1.793 -2.964 0.374) 3.484 7.094 ( 2.931 -1.753 0.230) 3.423 7.410 ( -0.386 -1.129 -1.014) 1.566 7.527 ( -2.119 1.645 -2.439) 3.625 7.663 ( 1.567 1.839 1.629) 2.914======================= Grid point 28 (23/126) =======================q-point: (-0.37 -0.03 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.753 ( 3.291 -5.631 -6.104) 8.933 0.979 ( -3.363 -8.091 -8.094) 11.929 1.323 ( 2.776 -3.036 -1.073) 4.252 1.530 ( 1.804 0.961 -1.873) 2.772 1.697 ( -0.951 -5.761 -4.124) 7.149 1.910 ( 4.572 -7.034 -11.102) 13.916 2.597 ( -0.929 4.771 2.231) 5.348 2.723 ( -2.373 -0.005 2.134) 3.191 3.402 ( 2.450 -0.916 5.417) 6.015 4.118 ( 0.971 -1.420 -2.098) 2.713 4.537 ( -0.823 4.206 0.417) 4.306 4.614 ( -1.828 0.939 0.621) 2.147 5.098 ( 0.712 -0.109 6.342) 6.383 5.305 ( -0.500 -0.567 -0.892) 1.169 5.716 ( 0.370 2.089 0.718) 2.240 6.313 ( -0.897 3.865 -5.950) 7.152 6.879 ( -0.945 -2.245 -0.079) 2.437 7.101 ( 1.726 -2.915 0.809) 3.483 7.386 ( 0.835 -0.991 -2.410) 2.737 7.501 ( 0.176 -1.319 -0.239) 1.352 7.731 ( -2.254 4.459 -0.599) 5.032======================= Grid point 29 (24/126) =======================q-point: (-0.37 -0.03 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.761 ( 5.085 -3.000 -6.768) 8.981 0.980 ( 9.571 2.949 -7.558) 12.547 1.329 ( 3.156 -2.681 -1.749) 4.495 1.514 ( -1.796 -1.852 -3.855) 4.639 1.679 ( 3.871 1.030 -1.575) 4.304 1.920 ( 7.998 -4.513 -11.611) 14.804 2.605 ( -3.708 0.559 2.771) 4.662 2.725 ( -0.297 2.666 1.999) 3.345 3.403 ( 0.951 -2.429 5.247) 5.860 4.108 ( 0.589 -0.839 -2.326) 2.542 4.530 ( -3.500 0.721 -0.140) 3.576 4.646 ( 0.156 1.903 2.421) 3.083 5.069 ( -1.795 -0.761 5.120) 5.479 5.309 ( 0.966 0.441 -0.776) 1.315 5.723 ( -1.661 -0.374 0.966) 1.957 6.317 ( -3.689 0.927 -6.006) 7.109 6.903 ( 3.370 1.636 -0.627) 3.798 7.057 ( 0.697 -2.457 1.266) 2.850 7.398 ( 1.292 -0.638 -2.365) 2.770 7.522 ( 3.430 -0.578 0.122) 3.480 7.715 ( -5.989 2.491 -0.924) 6.552======================= Grid point 31 (25/126) =======================q-point: (-0.37 -0.03 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( 1.938 2.320 1.707) 3.471 1.220 ( 4.775 -3.620 -2.514) 6.498 1.404 ( 0.181 -3.139 -1.170) 3.355 1.532 ( 1.542 2.030 1.407) 2.912 1.837 ( -0.503 0.354 0.650) 0.895 2.122 ( 4.259 -3.644 -4.771) 7.361 2.467 ( -0.534 -1.650 -2.545) 3.079 2.704 ( -1.265 -3.536 1.043) 3.897 3.402 ( -0.667 5.443 2.409) 5.989 4.270 ( 4.833 2.571 -1.304) 5.628 4.361 ( -3.381 -0.570 -0.496) 3.464 4.548 ( -1.629 0.074 0.242) 1.648 5.074 ( -1.962 -0.057 2.826) 3.441 5.341 ( 1.158 -0.578 0.824) 1.535 5.653 ( -1.033 1.756 -1.101) 2.316 6.243 ( 0.445 1.210 -0.962) 1.609 6.983 ( 2.225 -2.150 0.391) 3.119 7.137 ( -1.399 -0.102 -0.023) 1.403 7.425 ( -0.225 -0.483 -0.709) 0.887 7.454 ( 0.477 -1.053 -1.601) 1.974 7.671 ( -0.307 0.957 1.660) 1.941======================= Grid point 32 (26/126) =======================q-point: ( 0.63 -0.03 -0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( -2.526 2.072 -0.423) 3.294 1.202 ( -2.799 -3.615 1.533) 4.822 1.326 ( 2.435 -3.822 -0.768) 4.596 1.583 ( 1.273 0.594 3.105) 3.408 1.803 ( -1.293 -0.737 2.728) 3.108 2.099 ( 1.507 -3.446 -1.010) 3.894 2.427 ( 1.249 -3.652 -4.864) 6.209 2.616 ( 0.738 -3.625 1.462) 3.978 3.511 ( -1.511 6.407 -0.054) 6.583 4.289 ( -1.881 2.077 2.080) 3.490 4.426 ( 1.199 2.244 -1.109) 2.776 4.547 ( 1.714 -0.276 -1.540) 2.321 5.014 ( -1.918 -0.734 0.353) 2.084 5.342 ( -0.441 -0.475 1.911) 2.018 5.693 ( 0.215 2.752 -2.194) 3.526 6.297 ( 1.631 1.389 1.230) 2.471 6.955 ( 0.001 -3.527 0.168) 3.531 7.084 ( -1.342 -0.076 -0.012) 1.344 7.387 ( 1.506 -3.372 -0.942) 3.811 7.475 ( 1.323 -0.969 0.658) 1.767 7.701 ( -0.932 3.428 0.801) 3.641======================= Grid point 33 (27/126) =======================q-point: ( 0.63 -0.03 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -3.436 2.873 -0.768) 4.544 1.096 ( -0.718 0.636 -0.081) 0.963 1.314 ( 2.720 -3.643 1.325) 4.736 1.592 ( -0.957 -0.511 0.410) 1.160 1.802 ( 2.037 -0.307 3.832) 4.350 2.086 ( 1.395 -0.192 2.674) 3.022 2.384 ( 2.253 -3.165 -6.214) 7.329 2.601 ( 3.689 -3.028 2.588) 5.429 3.556 ( -4.483 3.907 -1.598) 6.157 4.314 ( -1.308 2.589 2.483) 3.818 4.448 ( -1.558 1.335 0.223) 2.064 4.563 ( 1.332 -1.508 0.341) 2.041 4.998 ( 0.515 0.079 -2.907) 2.953 5.313 ( -1.549 0.016 0.611) 1.665 5.734 ( -0.866 1.334 -1.376) 2.103 6.327 ( 0.056 -0.443 1.608) 1.668 6.895 ( 0.195 -1.073 0.425) 1.171 7.097 ( 1.791 -0.121 -0.299) 1.820 7.368 ( 3.136 -2.634 0.738) 4.162 7.465 ( 0.684 -1.564 0.636) 1.821 7.734 ( -2.708 2.624 -0.015) 3.771======================= Grid point 34 (28/126) =======================q-point: ( 0.63 -0.03 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( -2.298 3.061 -0.946) 3.942 1.188 ( 3.501 1.889 1.636) 4.301 1.320 ( 4.775 -0.957 -0.116) 4.872 1.547 ( -1.668 -0.894 -0.922) 2.105 1.817 ( 1.062 -2.044 0.167) 2.309 2.129 ( 3.487 -1.228 1.923) 4.168 2.425 ( 3.325 1.760 -1.265) 3.969 2.629 ( 4.337 -1.992 1.411) 4.977 3.493 ( -6.949 1.646 -1.662) 7.332 4.308 ( -0.762 -1.638 0.225) 1.820 4.425 ( -3.109 1.696 2.340) 4.245 4.562 ( 0.241 -0.233 0.790) 0.858 5.012 ( 0.424 0.288 -1.819) 1.890 5.305 ( 0.495 0.502 -1.081) 1.290 5.710 ( -2.628 0.339 -0.177) 2.656 6.288 ( -1.502 -1.447 0.681) 2.194 6.934 ( 2.356 1.649 -0.048) 2.877 7.114 ( 1.761 -1.887 -0.244) 2.593 7.412 ( 3.138 -0.344 1.675) 3.574 7.456 ( 1.079 -0.403 0.460) 1.240 7.692 ( -3.746 0.180 -0.828) 3.841======================= Grid point 35 (29/126) =======================q-point: (-0.37 -0.03 -0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( -2.051 -2.305 1.074) 3.267 1.250 ( 4.341 -2.875 -1.409) 5.394 1.402 ( 1.229 -0.424 -1.621) 2.078 1.504 ( -0.488 -1.386 -1.865) 2.374 1.788 ( 1.275 -1.803 -0.805) 2.350 2.147 ( 2.418 -3.663 -2.586) 5.094 2.511 ( 0.084 1.620 -0.759) 1.791 2.698 ( 4.106 0.406 1.991) 4.582 3.391 ( -5.173 1.307 0.966) 5.423 4.221 ( -0.715 -4.853 -1.869) 5.249 4.421 ( -1.378 2.519 0.999) 3.040 4.570 ( -1.205 2.593 2.322) 3.684 5.033 ( 1.129 0.293 0.649) 1.334 5.335 ( 1.168 0.068 -0.917) 1.487 5.671 ( -2.342 0.961 0.519) 2.584 6.242 ( -1.132 -0.072 -1.411) 1.811 7.005 ( 1.826 0.264 -0.374) 1.882 7.095 ( 0.990 -2.534 0.350) 2.743 7.426 ( -0.088 -0.201 -0.354) 0.417 7.507 ( 0.385 2.176 0.559) 2.279 7.637 ( -0.276 -0.817 -0.278) 0.906======================= Grid point 36 (30/126) =======================q-point: (-0.16 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.400 ( -0.728 -8.652 -11.133) 14.119 0.591 ( 2.007 -13.437 -15.270) 20.439 0.837 ( -1.455 -19.454 -18.700) 27.024 1.490 ( 0.808 0.953 -1.400) 1.876 1.573 ( -0.314 -5.116 0.219) 5.130 1.627 ( -0.064 -0.688 -1.566) 1.711 2.754 ( 0.148 4.709 2.013) 5.123 2.801 ( -0.214 -0.065 2.194) 2.205 3.466 ( 0.006 0.973 3.010) 3.164 4.061 ( 0.086 0.332 -2.794) 2.815 4.596 ( 0.679 2.740 0.112) 2.825 4.702 ( -1.214 -3.419 4.894) 6.092 5.200 ( 0.569 5.518 0.236) 5.552 5.275 ( -0.090 -0.730 -0.787) 1.077 5.782 ( -0.077 2.655 0.362) 2.681 6.292 ( -0.075 8.539 -10.863) 13.818 6.849 ( -0.359 -2.348 -0.433) 2.414 7.026 ( 0.685 -4.147 3.480) 5.457 7.311 ( -0.366 -1.638 -1.832) 2.485 7.440 ( 0.020 -8.079 5.704) 9.890 7.840 ( 0.093 7.840 -4.838) 9.213======================= Grid point 38 (31/126) =======================q-point: (-0.16 -0.04 0.27)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.737 ( 13.049 7.622 3.638) 15.543 0.816 ( 10.698 0.447 -7.926) 13.322 1.270 ( 9.302 5.879 -5.035) 12.101 1.499 ( -1.136 2.225 -1.147) 2.750 1.650 ( 4.958 -0.915 -1.104) 5.161 1.725 ( 6.639 2.976 -7.924) 10.757 2.623 ( -7.005 -1.205 0.796) 7.152 2.752 ( -0.468 -4.203 0.921) 4.328 3.481 ( -0.024 1.960 2.870) 3.476 4.084 ( 2.190 1.279 -1.396) 2.895 4.544 ( -5.448 0.604 0.297) 5.490 4.624 ( -1.014 -4.748 0.463) 4.878 5.194 ( 0.104 2.113 3.496) 4.086 5.296 ( 0.838 0.103 -0.048) 0.846 5.731 ( -2.253 0.220 1.046) 2.494 6.202 ( -1.520 0.010 -5.474) 5.681 6.878 ( 2.787 -1.422 -0.032) 3.129 7.111 ( 1.643 1.549 0.306) 2.279 7.352 ( 2.157 0.724 -1.203) 2.573 7.519 ( -1.161 0.265 1.951) 2.286 7.708 ( -2.024 -2.058 -1.797) 3.400======================= Grid point 39 (32/126) =======================q-point: (-0.16 -0.04 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( 3.898 0.342 -3.424) 5.199 1.090 ( 7.200 4.952 4.261) 9.722 1.351 ( -1.262 -2.416 0.843) 2.853 1.573 ( 2.392 2.935 2.720) 4.662 1.728 ( 5.961 -2.156 -2.215) 6.714 1.896 ( 3.192 1.526 -6.859) 7.718 2.465 ( -6.362 -1.415 -2.320) 6.919 2.649 ( -0.393 -4.366 0.388) 4.401 3.531 ( 0.518 2.993 0.921) 3.174 4.207 ( 5.639 2.916 -0.277) 6.355 4.435 ( -4.329 0.284 0.442) 4.361 4.550 ( -1.464 -1.449 -0.982) 2.282 5.192 ( -2.666 -1.019 3.876) 4.814 5.325 ( 2.397 0.413 1.003) 2.631 5.709 ( -2.081 1.849 -0.456) 2.821 6.217 ( 1.431 1.412 -2.510) 3.216 6.895 ( 1.758 -1.784 -0.177) 2.511 7.135 ( 0.319 -1.104 -0.123) 1.155 7.384 ( -0.862 -0.978 -0.341) 1.347 7.463 ( -1.854 0.146 -0.103) 1.862 7.696 ( 1.629 0.713 0.142) 1.784======================= Grid point 40 (33/126) =======================q-point: (-0.16 -0.04 0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.003 ( 1.222 0.889 -3.121) 3.468 1.190 ( -1.483 -4.030 0.352) 4.308 1.218 ( -0.646 -3.080 -0.585) 3.201 1.618 ( -0.312 -1.381 1.875) 2.350 1.814 ( 4.984 -0.184 2.243) 5.468 1.924 ( 1.030 -0.796 -3.596) 3.824 2.325 ( -4.066 -1.681 -3.433) 5.580 2.598 ( 0.540 -1.300 2.952) 3.271 3.608 ( 0.647 2.927 -1.038) 3.172 4.359 ( 3.081 1.757 1.479) 3.843 4.431 ( 0.780 3.078 -1.060) 3.348 4.504 ( -1.114 0.018 -0.874) 1.416 5.074 ( -4.114 -3.085 2.013) 5.522 5.383 ( 1.785 0.424 1.877) 2.624 5.722 ( -1.224 2.727 -1.335) 3.274 6.290 ( 2.215 1.532 -0.845) 2.823 6.870 ( 0.483 -2.735 -0.461) 2.815 7.100 ( -0.656 -1.346 0.504) 1.580 7.307 ( -1.758 -1.996 -0.343) 2.682 7.455 ( 0.578 -0.981 0.501) 1.244 7.773 ( 1.304 3.128 -0.160) 3.392======================= Grid point 41 (34/126) =======================q-point: (-0.16 -0.04 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( -0.991 1.539 -3.456) 3.911 1.067 ( 1.325 -0.058 -1.319) 1.870 1.181 ( 1.838 -4.039 -0.101) 4.439 1.572 ( -0.248 -1.087 -1.272) 1.692 1.832 ( -1.510 -0.742 3.506) 3.889 1.956 ( 3.947 -2.104 -4.611) 6.423 2.288 ( 1.269 1.141 -1.231) 2.104 2.592 ( 0.428 -0.815 5.238) 5.318 3.642 ( -1.672 1.243 -1.622) 2.640 4.381 ( -2.279 0.347 0.493) 2.357 4.483 ( 2.817 -0.313 0.204) 2.842 4.542 ( -0.176 1.071 -0.046) 1.087 4.981 ( -0.154 -0.029 0.519) 0.542 5.385 ( -2.315 0.214 1.146) 2.592 5.753 ( -0.438 1.510 -1.063) 1.898 6.328 ( 0.014 -0.331 -0.340) 0.474 6.841 ( 1.648 -1.473 -0.244) 2.224 7.075 ( -0.336 -0.241 0.424) 0.592 7.280 ( 2.408 -0.898 0.115) 2.572 7.444 ( 0.164 -0.778 0.444) 0.910 7.821 ( -1.593 1.342 -0.313) 2.106======================= Grid point 43 (35/126) =======================q-point: (-0.16 -0.04 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 1.097 -1.444 -1.912) 2.635 1.142 ( -0.688 -1.011 0.238) 1.246 1.219 ( 5.961 3.819 -0.640) 7.108 1.555 ( -2.841 1.271 -1.637) 3.517 1.783 ( -0.362 -2.726 3.237) 4.247 1.961 ( 2.048 -2.535 -4.551) 5.597 2.398 ( 5.838 1.993 -0.888) 6.233 2.584 ( 0.496 -0.539 3.023) 3.110 3.595 ( -3.799 -0.077 -1.351) 4.033 4.305 ( -4.006 -2.036 0.019) 4.493 4.479 ( -1.042 -2.077 0.134) 2.328 4.554 ( 2.916 -0.184 0.324) 2.940 5.065 ( 2.050 4.286 2.045) 5.173 5.325 ( -3.309 0.351 0.267) 3.338 5.753 ( -1.049 0.142 -0.527) 1.182 6.282 ( -1.922 -1.878 -1.046) 2.884 6.877 ( 3.151 -0.482 -0.371) 3.209 7.076 ( -0.024 0.725 0.074) 0.729 7.358 ( 5.013 0.316 1.039) 5.130 7.438 ( 0.164 0.318 -0.156) 0.390 7.761 ( -4.209 -1.122 -0.404) 4.375======================= Grid point 44 (36/126) =======================q-point: (-0.16 -0.04 -0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.991 ( -0.633 -6.412 -0.275) 6.449 1.064 ( -3.328 -4.397 1.444) 5.700 1.350 ( 1.402 0.506 -0.730) 1.660 1.503 ( -3.917 0.677 0.883) 4.072 1.706 ( 0.044 -3.360 0.233) 3.368 1.927 ( -0.186 -5.288 -7.458) 9.144 2.534 ( 1.779 2.838 -1.732) 3.771 2.628 ( 5.333 0.753 1.003) 5.479 3.524 ( -3.089 0.314 0.895) 3.232 4.164 ( -4.101 -3.137 -0.805) 5.225 4.460 ( 0.226 1.196 -0.081) 1.220 4.613 ( 3.863 -0.400 0.608) 3.931 5.148 ( -2.187 3.754 4.164) 6.018 5.304 ( 0.363 0.133 -0.129) 0.408 5.734 ( -1.142 0.543 -0.063) 1.266 6.214 ( -1.356 -1.080 -2.729) 3.233 6.908 ( 2.477 -2.312 -0.481) 3.422 7.094 ( -0.752 1.284 0.130) 1.494 7.402 ( 0.439 -1.008 -0.067) 1.101 7.510 ( 3.920 1.484 0.137) 4.193 7.657 ( -3.295 -0.564 -0.246) 3.352======================= Grid point 45 (37/126) =======================q-point: (-0.16 -0.04 -0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.729 ( -7.243 -11.998 3.081) 14.349 0.835 ( -0.977 -13.066 -6.493) 14.623 1.259 ( -5.529 -7.385 -6.166) 11.097 1.475 ( -2.055 2.083 -0.973) 3.084 1.658 ( 1.311 -4.257 -0.875) 4.539 1.724 ( -3.669 -7.637 -7.992) 11.647 2.633 ( 0.686 5.732 0.500) 5.794 2.756 ( 4.540 0.580 1.235) 4.740 3.482 ( -1.955 0.010 2.963) 3.550 4.069 ( -1.107 -0.992 -1.690) 2.251 4.522 ( 0.165 4.080 -0.514) 4.115 4.689 ( 4.289 -0.307 1.893) 4.699 5.151 ( -2.523 2.284 3.333) 4.763 5.302 ( -0.084 -1.072 -0.055) 1.077 5.740 ( -0.279 1.615 0.984) 1.912 6.204 ( 0.058 1.517 -5.584) 5.787 6.891 ( 1.796 -3.456 -0.555) 3.934 7.079 ( -1.961 -0.011 0.988) 2.196 7.364 ( -0.579 -2.399 -1.224) 2.755 7.543 ( -0.895 -1.250 2.017) 2.537 7.688 ( 2.541 3.873 -2.013) 5.051======================= Grid point 46 (38/126) =======================q-point: ( 0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.346 ( 2.135 18.702 0.000) 18.823 0.398 ( -0.406 18.481 0.000) 18.485 0.576 ( -0.374 28.431 0.000) 28.434 1.480 ( -1.413 -0.831 0.000) 1.639 1.594 ( 0.820 2.640 0.000) 2.765 1.611 ( 0.041 0.337 0.000) 0.340 2.770 ( -0.206 -5.182 -0.000) 5.186 2.821 ( 0.235 -0.182 -0.000) 0.298 3.479 ( -0.046 0.737 0.000) 0.738 4.033 ( -0.094 0.226 0.000) 0.245 4.596 ( -0.988 -3.243 -0.000) 3.390 4.793 ( 2.285 -1.695 -0.000) 2.845 5.137 ( -1.089 0.977 0.000) 1.463 5.270 ( 0.025 1.005 0.000) 1.005 5.798 ( 0.033 -1.765 -0.000) 1.765 6.143 ( 0.071 -0.549 -0.000) 0.554 6.845 ( 0.165 2.505 0.000) 2.511 7.066 ( -0.483 0.409 0.000) 0.633 7.294 ( 0.347 1.944 0.000) 1.975 7.624 ( -0.061 -2.807 -0.000) 2.808 7.685 ( -0.074 0.649 0.000) 0.653======================= Grid point 47 (39/126) =======================q-point: ( 0.06 -0.06 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.733 ( 2.938 13.806 0.000) 14.115 0.841 ( 9.554 11.429 0.000) 14.897 1.156 ( 8.678 14.719 0.000) 17.087 1.465 ( 3.289 -2.129 -0.000) 3.918 1.638 ( -1.572 5.847 0.000) 6.055 1.664 ( 0.292 3.631 0.000) 3.643 2.635 ( -1.030 -6.409 -0.000) 6.491 2.768 ( -4.873 -0.673 0.000) 4.919 3.509 ( 1.877 -0.202 -0.000) 1.888 4.052 ( 1.309 1.352 0.000) 1.882 4.516 ( 0.145 -4.351 -0.000) 4.353 4.708 ( -5.694 0.198 0.000) 5.697 5.183 ( 3.714 -1.679 -0.000) 4.076 5.303 ( 0.569 0.933 0.000) 1.093 5.752 ( 0.053 -2.279 -0.000) 2.280 6.144 ( 0.482 0.332 -0.000) 0.585 6.885 ( -1.836 3.507 0.000) 3.958 7.089 ( 1.675 -0.299 -0.000) 1.701 7.353 ( 0.579 2.806 0.000) 2.866 7.574 ( 0.595 -2.826 -0.000) 2.888 7.658 ( -2.321 -0.088 0.000) 2.322======================= Grid point 48 (40/126) =======================q-point: ( 0.06 -0.06 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.975 ( -0.824 8.249 0.000) 8.290 1.092 ( 3.955 1.625 -0.000) 4.276 1.341 ( -0.337 -0.982 -0.000) 1.038 1.524 ( 3.706 -2.113 -0.000) 4.267 1.731 ( 3.589 3.993 0.000) 5.369 1.822 ( -1.395 8.779 0.000) 8.889 2.516 ( -2.354 -2.728 -0.000) 3.603 2.638 ( -5.292 -0.552 0.000) 5.321 3.531 ( 2.252 -0.966 -0.000) 2.451 4.157 ( 4.439 3.243 -0.000) 5.498 4.459 ( 0.071 -1.215 -0.000) 1.217 4.619 ( -4.498 0.805 0.000) 4.569 5.191 ( 2.389 -4.299 -0.000) 4.919 5.302 ( -0.254 -0.492 -0.000) 0.554 5.732 ( 1.100 -0.907 -0.000) 1.425 6.186 ( 1.564 2.043 0.000) 2.572 6.903 ( -2.476 2.358 0.000) 3.419 7.095 ( 0.543 -1.355 -0.000) 1.459 7.402 ( 0.044 1.313 0.000) 1.314 7.511 ( -3.910 -1.387 0.000) 4.149 7.655 ( 3.013 0.535 -0.000) 3.060======================= Grid point 49 (41/126) =======================q-point: ( 0.06 -0.06 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( -2.290 1.789 0.000) 2.906 1.145 ( 0.039 1.438 0.000) 1.439 1.212 ( -6.309 -4.160 0.000) 7.557 1.535 ( 3.375 -2.389 -0.000) 4.135 1.832 ( -1.400 1.998 0.000) 2.440 1.903 ( 0.280 2.957 0.000) 2.971 2.389 ( -6.406 -0.907 0.000) 6.470 2.613 ( 0.785 1.170 0.000) 1.409 3.580 ( 3.420 -0.125 -0.000) 3.422 4.306 ( 4.245 2.107 -0.000) 4.739 4.481 ( 0.984 2.255 0.000) 2.460 4.557 ( -3.243 0.344 0.000) 3.261 5.085 ( -2.655 -5.024 -0.000) 5.682 5.329 ( 3.939 -0.548 -0.000) 3.977 5.746 ( 1.030 -0.315 -0.000) 1.077 6.271 ( 2.008 2.399 0.000) 3.129 6.874 ( -3.205 0.625 0.000) 3.265 7.077 ( 0.219 -0.747 -0.000) 0.779 7.369 ( -5.665 -0.240 0.000) 5.670 7.436 ( 0.303 -0.209 -0.000) 0.368 7.757 ( 4.246 1.097 -0.000) 4.386======================= Grid point 50 (42/126) =======================q-point: ( 0.06 -0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( -1.158 -0.804 0.000) 1.409 1.055 ( -0.944 0.677 0.000) 1.162 1.179 ( -1.901 3.869 0.000) 4.310 1.560 ( 0.927 1.403 0.000) 1.681 1.855 ( 1.347 1.572 0.000) 2.070 1.923 ( -3.273 1.459 0.000) 3.584 2.275 ( -2.240 -1.307 0.000) 2.594 2.644 ( 0.301 0.043 -0.000) 0.304 3.624 ( 1.590 -1.041 -0.000) 1.901 4.386 ( 2.477 -0.069 -0.000) 2.478 4.485 ( -3.085 -0.107 0.000) 3.087 4.541 ( -0.102 -0.970 -0.000) 0.975 4.987 ( 0.366 -0.053 -0.000) 0.370 5.398 ( 2.464 0.152 -0.000) 2.469 5.741 ( 0.544 -1.929 -0.000) 2.004 6.324 ( -0.154 0.532 0.000) 0.554 6.839 ( -1.771 1.539 0.000) 2.346 7.079 ( 0.600 0.158 -0.000) 0.620 7.282 ( -2.745 0.853 0.000) 2.874 7.449 ( -0.120 0.886 0.000) 0.894 7.818 ( 1.598 -1.296 -0.000) 2.057======================= Grid point 52 (43/126) =======================q-point: ( 0.06 -0.06 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.970 ( -1.199 -0.568 0.000) 1.326 1.196 ( 5.163 5.522 0.000) 7.560 1.208 ( -2.608 2.805 0.000) 3.830 1.638 ( 1.196 3.270 0.000) 3.481 1.826 ( -6.730 -0.724 0.000) 6.769 1.904 ( -0.806 0.775 0.000) 1.118 2.287 ( 4.336 0.737 -0.000) 4.398 2.627 ( -1.166 -0.015 0.000) 1.166 3.596 ( -0.620 -2.386 -0.000) 2.465 4.378 ( -5.124 -1.523 0.000) 5.346 4.418 ( 1.374 -3.054 -0.000) 3.349 4.495 ( 0.993 -0.560 -0.000) 1.140 5.094 ( 4.662 3.512 -0.000) 5.837 5.403 ( -2.155 -0.051 0.000) 2.155 5.708 ( 1.809 -3.163 -0.000) 3.644 6.281 ( -2.780 -1.528 0.000) 3.172 6.865 ( -0.549 2.794 0.000) 2.848 7.105 ( 0.501 1.260 0.000) 1.356 7.304 ( 2.009 1.712 -0.000) 2.639 7.461 ( -0.806 1.086 0.000) 1.353 7.771 ( -1.334 -2.974 -0.000) 3.259======================= Grid point 53 (44/126) =======================q-point: ( 0.06 -0.06 -0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.914 ( -4.472 -0.997 0.000) 4.582 1.134 ( -5.572 -3.497 0.000) 6.578 1.361 ( 1.830 2.507 0.000) 3.104 1.636 ( -1.031 -7.490 -0.000) 7.561 1.694 ( -6.897 3.888 0.000) 7.918 1.807 ( -7.714 -1.692 0.000) 7.898 2.440 ( 7.447 2.185 -0.000) 7.760 2.652 ( 0.229 4.154 0.000) 4.160 3.538 ( -0.010 -2.246 -0.000) 2.246 4.206 ( -5.964 -3.028 0.000) 6.689 4.440 ( 4.710 -0.667 -0.000) 4.757 4.540 ( 1.331 1.893 0.000) 2.314 5.230 ( 3.403 1.035 -0.000) 3.557 5.336 ( -2.966 -0.705 0.000) 3.049 5.704 ( 2.817 -1.763 -0.000) 3.323 6.191 ( -2.465 -1.571 0.000) 2.923 6.893 ( -1.831 2.050 0.000) 2.749 7.133 ( -0.389 0.975 0.000) 1.049 7.382 ( 1.081 0.612 -0.000) 1.242 7.462 ( 1.696 -0.171 -0.000) 1.704 7.697 ( -1.845 -0.461 0.000) 1.902======================= Grid point 54 (45/126) =======================q-point: ( 0.06 -0.06 -0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.711 ( -12.583 -3.015 0.000) 12.940 0.829 ( -11.714 -10.089 0.000) 15.460 1.189 ( -17.444 -8.852 0.000) 19.561 1.490 ( 2.283 -3.338 -0.000) 4.044 1.640 ( -5.542 2.622 0.000) 6.130 1.651 ( -3.878 -0.908 0.000) 3.983 2.630 ( 7.665 1.487 -0.000) 7.808 2.760 ( 0.683 4.656 0.000) 4.706 3.507 ( 0.332 -1.848 -0.000) 1.878 4.070 ( -2.788 -1.516 0.000) 3.173 4.547 ( 6.172 -1.676 -0.000) 6.396 4.629 ( 0.845 6.713 0.000) 6.766 5.224 ( -0.674 -3.236 -0.000) 3.306 5.298 ( -0.705 -0.526 0.000) 0.880 5.746 ( 2.881 0.059 -0.000) 2.881 6.143 ( -0.381 -0.559 -0.000) 0.677 6.878 ( -3.063 1.641 0.000) 3.475 7.114 ( -1.035 -1.482 -0.000) 1.808 7.341 ( -2.573 -0.711 0.000) 2.670 7.547 ( 4.658 0.436 -0.000) 4.678 7.683 ( -1.229 1.478 0.000) 1.923======================= Grid point 56 (46/126) =======================q-point: ( 0.27 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.893 ( -0.738 9.307 -3.689) 10.038 1.045 ( 2.039 9.257 7.141) 11.868 1.368 ( -1.508 5.677 0.786) 5.926 1.438 ( -1.335 -0.338 2.302) 2.683 1.771 ( -1.416 3.839 0.977) 4.207 1.879 ( 1.454 12.174 6.416) 13.838 2.519 ( 1.152 -4.993 0.329) 5.134 2.794 ( 0.249 -0.616 -1.228) 1.396 3.434 ( -0.158 -2.011 -2.579) 3.275 4.108 ( -1.248 3.513 1.057) 3.875 4.451 ( 0.601 -3.580 0.816) 3.721 4.658 ( 2.613 -3.541 -2.308) 4.970 5.122 ( -2.779 -1.222 -2.283) 3.798 5.323 ( 0.123 1.173 0.423) 1.253 5.678 ( 0.745 -2.926 -0.091) 3.020 6.185 ( 0.021 0.433 2.803) 2.837 6.978 ( 1.141 3.055 -0.244) 3.270 7.098 ( -2.257 1.565 -0.177) 2.752 7.396 ( 0.209 1.844 0.410) 1.901 7.490 ( 2.093 -2.895 1.433) 3.849 7.690 ( -1.357 -0.431 -1.198) 1.861======================= Grid point 57 (47/126) =======================q-point: ( 0.27 -0.07 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.011 ( 1.642 1.375 -2.798) 3.524 1.211 ( -1.968 6.787 2.812) 7.606 1.363 ( -1.135 -1.068 1.260) 2.004 1.491 ( 0.193 3.269 0.405) 3.300 1.773 ( -1.426 1.467 0.761) 2.183 2.090 ( -2.595 8.027 2.964) 8.942 2.486 ( 1.037 -1.698 1.267) 2.359 2.735 ( -4.537 -0.325 -1.586) 4.817 3.412 ( 3.833 -3.293 -1.002) 5.152 4.197 ( 0.958 5.631 0.836) 5.773 4.428 ( 1.663 -1.173 0.017) 2.035 4.615 ( 0.821 -3.400 -2.130) 4.095 5.052 ( -0.395 -2.863 -1.196) 3.128 5.321 ( -1.522 0.015 0.505) 1.604 5.666 ( 2.646 -1.707 0.743) 3.235 6.223 ( 0.782 2.473 0.636) 2.670 6.998 ( -1.976 -0.084 0.263) 1.995 7.101 ( -1.319 2.112 -0.270) 2.505 7.421 ( 0.305 0.738 0.170) 0.816 7.506 ( 1.876 -0.835 0.439) 2.100 7.646 ( -1.789 0.073 -0.898) 2.003======================= Grid point 58 (48/126) =======================q-point: ( 0.27 -0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.017 ( 0.165 -1.178 -1.945) 2.280 1.224 ( -5.196 -1.429 -2.070) 5.773 1.310 ( -2.979 2.773 0.856) 4.159 1.518 ( 0.830 1.281 2.120) 2.612 1.828 ( 1.292 2.585 -0.852) 3.013 2.105 ( -5.858 3.967 3.390) 7.845 2.427 ( -2.652 -3.262 -1.260) 4.388 2.655 ( -3.820 1.324 -1.021) 4.169 3.466 ( 6.736 -2.493 1.081) 7.263 4.314 ( 0.788 3.446 -0.300) 3.548 4.464 ( 2.899 -0.539 -1.640) 3.374 4.570 ( -0.477 -1.413 -0.110) 1.495 4.997 ( 0.646 -3.177 0.011) 3.243 5.294 ( -0.528 0.446 0.258) 0.738 5.697 ( 2.642 -1.109 1.050) 3.052 6.298 ( 0.923 2.996 -0.369) 3.156 6.933 ( -2.133 -1.467 0.081) 2.590 7.111 ( -1.928 1.917 0.104) 2.721 7.433 ( -1.200 0.136 -0.550) 1.327 7.473 ( -3.492 1.218 -1.075) 3.851 7.679 ( 4.052 -0.099 0.512) 4.086======================= Grid point 59 (49/126) =======================q-point: (-0.73 -0.07 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -0.035 0.469 -3.038) 3.074 1.091 ( -1.041 -0.112 0.429) 1.132 1.333 ( -2.998 3.988 -0.538) 5.018 1.586 ( 1.693 2.094 0.815) 2.814 1.870 ( -1.298 1.956 -3.254) 4.013 2.083 ( -3.424 2.927 3.319) 5.595 2.308 ( -3.049 -0.766 0.875) 3.263 2.632 ( -1.452 0.972 -0.660) 1.868 3.530 ( 4.983 -3.566 1.027) 6.213 4.354 ( -0.021 -0.265 -1.531) 1.554 4.450 ( 1.605 -3.804 -0.061) 4.130 4.567 ( -1.628 1.190 -0.171) 2.024 4.965 ( 1.173 -0.729 0.806) 1.599 5.334 ( 2.280 1.088 -1.406) 2.891 5.700 ( 0.636 -2.239 1.991) 3.063 6.348 ( -0.734 1.375 -0.713) 1.714 6.901 ( -0.255 1.220 -0.167) 1.258 7.091 ( -1.630 -0.091 0.237) 1.650 7.384 ( -4.233 2.530 -0.784) 4.994 7.479 ( -0.585 1.835 -0.658) 2.035 7.732 ( 2.885 -2.230 0.176) 3.651======================= Grid point 60 (50/126) =======================q-point: ( 0.27 -0.07 -0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.012 ( -0.190 0.160 -0.359) 0.436 1.212 ( 4.207 5.003 0.321) 6.544 1.325 ( -4.173 1.915 -0.592) 4.630 1.628 ( -0.409 -0.002 -1.536) 1.590 1.865 ( -0.860 -0.442 -3.500) 3.631 2.069 ( -4.895 5.339 1.565) 7.411 2.332 ( 0.405 3.816 4.717) 6.081 2.635 ( 0.172 1.529 -0.492) 1.616 3.511 ( 2.289 -5.382 -0.065) 5.849 4.318 ( 0.681 -1.998 -0.834) 2.270 4.416 ( -1.375 -3.215 -0.107) 3.498 4.523 ( -2.073 0.892 1.041) 2.485 5.030 ( 4.390 0.858 -0.986) 4.581 5.383 ( 0.713 0.191 -2.349) 2.462 5.644 ( -0.011 -3.085 2.798) 4.165 6.314 ( -3.001 -0.836 -0.599) 3.172 6.957 ( -0.435 3.790 -0.005) 3.815 7.082 ( 2.077 -0.332 0.090) 2.105 7.375 ( -2.822 3.240 0.414) 4.316 7.491 ( -1.299 0.521 -0.817) 1.621 7.713 ( 0.976 -2.558 -0.392) 2.766======================= Grid point 61 (51/126) =======================q-point: ( 0.27 -0.07 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -0.993 -0.432 -0.434) 1.167 1.196 ( -8.379 0.058 -0.387) 8.388 1.375 ( 1.996 2.327 1.472) 3.401 1.552 ( -3.219 -3.496 -0.317) 4.763 1.840 ( -1.218 -0.513 0.207) 1.338 2.051 ( -9.285 4.377 2.432) 10.550 2.411 ( 2.369 2.196 2.788) 4.267 2.719 ( 1.663 4.167 -0.450) 4.509 3.442 ( 1.767 -4.543 -1.626) 5.138 4.253 ( -5.793 -3.455 0.511) 6.764 4.355 ( 3.402 1.005 0.219) 3.554 4.556 ( 2.012 1.593 -0.522) 2.619 5.120 ( 4.000 -1.086 -2.006) 4.605 5.358 ( -1.974 -0.674 -0.905) 2.274 5.624 ( 2.431 -1.119 1.669) 3.154 6.230 ( -2.823 -1.120 0.455) 3.071 6.990 ( -2.066 2.372 -0.292) 3.159 7.136 ( 1.365 0.057 0.044) 1.366 7.402 ( 0.465 2.239 1.308) 2.635 7.444 ( -1.573 -1.353 -0.078) 2.076 7.699 ( 0.202 -0.280 -1.185) 1.235======================= Grid point 65 (52/126) =======================q-point: (-0.52 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -0.128 -1.061 -2.215) 2.459 1.320 ( 0.025 -0.877 -0.819) 1.200 1.408 ( 0.404 -0.654 2.748) 2.854 1.536 ( -1.707 0.627 -3.017) 3.523 1.811 ( 0.431 -0.530 0.463) 0.825 2.230 ( 0.563 1.604 -2.934) 3.391 2.506 ( -0.108 0.880 2.092) 2.272 2.715 ( 0.794 -1.558 -0.051) 1.750 3.311 ( -0.787 -1.284 0.731) 1.674 4.270 ( 1.103 -3.835 -2.444) 4.679 4.370 ( -0.502 4.654 1.404) 4.887 4.536 ( 0.206 0.943 -0.113) 0.972 5.034 ( -0.159 -1.907 1.378) 2.358 5.356 ( -0.752 0.201 -0.524) 0.938 5.628 ( 0.446 0.025 1.335) 1.407 6.258 ( -0.228 2.586 -1.686) 3.096 7.010 ( -1.308 -1.395 0.206) 1.923 7.120 ( 1.824 -1.033 0.000) 2.096 7.429 ( -0.290 0.643 -0.577) 0.911 7.504 ( 0.335 2.674 0.232) 2.705 7.646 ( -0.401 -0.896 -0.774) 1.250======================= Grid point 66 (53/126) =======================q-point: (-0.52 -0.08 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( 0.144 -1.940 -4.992) 5.358 1.213 ( -5.165 -4.622 -4.103) 8.054 1.366 ( -0.398 -1.790 0.497) 1.899 1.537 ( 1.005 1.141 -1.250) 1.969 1.829 ( 1.152 -0.747 -0.859) 1.620 2.186 ( -2.724 -2.778 -7.448) 8.404 2.491 ( -2.766 1.750 3.172) 4.558 2.699 ( -0.229 -0.439 0.252) 0.556 3.330 ( 4.811 -1.800 4.200) 6.635 4.222 ( 2.587 -4.448 -3.073) 5.994 4.452 ( -1.249 4.652 -0.371) 4.831 4.577 ( 0.387 1.636 0.528) 1.762 5.001 ( 0.240 -1.331 4.783) 4.970 5.328 ( -1.673 0.018 -0.726) 1.824 5.666 ( 1.861 0.982 1.215) 2.429 6.323 ( -0.039 3.841 -3.241) 5.026 6.926 ( -1.672 -2.665 0.240) 3.155 7.137 ( 1.198 -1.395 0.219) 1.851 7.431 ( 0.339 -0.046 -1.219) 1.266 7.531 ( -2.798 1.648 -2.671) 4.205 7.656 ( 0.933 1.879 1.189) 2.412======================= Grid point 67 (54/126) =======================q-point: (-0.52 -0.08 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( 0.056 0.664 -7.954) 7.982 1.058 ( 1.283 -1.551 -3.048) 3.652 1.364 ( 1.059 -0.315 -0.782) 1.354 1.589 ( 1.133 1.313 -1.255) 2.141 1.789 ( -0.261 -3.342 -6.444) 7.264 2.119 ( 0.062 0.018 -5.425) 5.425 2.486 ( -1.943 2.688 6.186) 7.019 2.687 ( -0.970 0.166 0.136) 0.993 3.376 ( 4.846 -4.062 4.063) 7.516 4.195 ( 2.496 -3.487 -3.110) 5.297 4.484 ( -2.727 2.431 1.024) 3.794 4.601 ( -0.104 0.909 -0.010) 0.915 4.987 ( 0.195 -0.929 5.018) 5.107 5.316 ( -0.177 0.933 -1.420) 1.708 5.703 ( 0.179 -0.148 1.704) 1.720 6.372 ( -2.053 2.459 -3.561) 4.790 6.892 ( 1.494 0.288 -0.412) 1.577 7.097 ( -0.401 -2.928 0.680) 3.032 7.448 ( -0.363 0.864 -2.695) 2.853 7.516 ( 0.072 1.362 -0.513) 1.457 7.688 ( -1.938 1.176 -0.165) 2.273======================= Grid point 68 (55/126) =======================q-point: (-0.52 -0.08 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.937 ( 1.804 -0.481 -5.018) 5.354 1.209 ( 5.279 4.767 -2.120) 7.422 1.378 ( 0.912 0.042 0.147) 0.925 1.590 ( -0.775 -1.669 -5.024) 5.350 1.770 ( 1.831 0.175 -2.292) 2.939 2.179 ( 1.526 3.264 -5.071) 6.221 2.512 ( -0.800 1.957 3.333) 3.947 2.673 ( -0.421 0.656 2.364) 2.489 3.351 ( 2.190 -5.110 2.542) 6.113 4.194 ( 3.149 -1.608 -2.989) 4.629 4.456 ( -3.219 0.798 1.341) 3.577 4.587 ( -2.463 -0.481 1.102) 2.740 4.988 ( 1.500 0.147 2.628) 3.029 5.348 ( 0.794 0.965 -1.476) 1.933 5.663 ( -1.509 -1.707 2.130) 3.119 6.333 ( -3.726 -0.194 -3.412) 5.056 6.981 ( 3.414 1.755 -0.413) 3.861 7.050 ( 0.627 -0.601 0.815) 1.191 7.443 ( -0.301 -0.179 -1.449) 1.491 7.562 ( -2.544 2.671 0.128) 3.691 7.636 ( -0.680 -1.439 -1.182) 1.982======================= Grid point 71 (56/126) =======================q-point: ( 0.48 -0.08 -0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.952 ( -5.373 4.236 -2.306) 7.221 1.086 ( -5.547 -1.791 2.421) 6.311 1.357 ( 0.272 -2.371 0.099) 2.389 1.533 ( 0.980 2.605 3.831) 4.735 1.724 ( -2.095 -0.046 1.976) 2.880 2.047 ( -2.101 -1.445 5.054) 5.661 2.543 ( 1.922 -1.592 -2.379) 3.448 2.622 ( 2.269 -4.628 1.335) 5.325 3.497 ( -1.469 4.736 -1.896) 5.309 4.191 ( -2.912 3.623 2.290) 5.182 4.458 ( 1.244 -0.694 -0.372) 1.472 4.599 ( 0.531 -2.170 -0.848) 2.390 5.061 ( 2.084 1.399 -4.593) 5.234 5.308 ( -0.540 -0.751 0.466) 1.036 5.728 ( 0.219 1.526 -0.821) 1.746 6.274 ( 0.652 0.711 3.482) 3.613 6.919 ( -2.210 -2.476 0.654) 3.382 7.090 ( 1.063 1.191 -0.332) 1.631 7.407 ( 0.057 -1.455 0.611) 1.580 7.506 ( 1.595 -3.490 -0.291) 3.848 7.666 ( -0.672 3.358 0.689) 3.494======================= Grid point 72 (57/126) =======================q-point: ( 0.48 -0.08 -0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.962 ( -3.754 5.726 -3.163) 7.543 1.064 ( 0.177 5.224 2.918) 5.986 1.342 ( 2.195 -1.098 0.047) 2.454 1.559 ( -1.525 0.162 0.480) 1.607 1.776 ( 1.925 4.541 3.014) 5.780 2.018 ( 0.615 0.540 6.246) 6.300 2.495 ( 0.967 -4.263 -0.358) 4.386 2.645 ( 4.312 -1.224 0.512) 4.512 3.499 ( -4.735 1.772 -2.481) 5.632 4.225 ( -2.744 5.021 1.902) 6.030 4.430 ( 0.114 -3.626 -0.031) 3.628 4.569 ( 0.844 -1.427 0.889) 1.882 5.100 ( 0.768 -0.997 -5.534) 5.675 5.307 ( 0.176 1.111 -0.754) 1.354 5.716 ( -1.975 -0.820 0.065) 2.140 6.272 ( -0.915 -0.578 3.147) 3.328 6.899 ( 1.217 1.558 0.238) 1.991 7.136 ( 1.304 0.274 -0.068) 1.334 7.398 ( 1.660 -0.697 1.155) 2.139 7.468 ( 0.308 -2.013 0.489) 2.095 7.691 ( -1.381 1.068 -0.338) 1.778======================= Grid point 74 (58/126) =======================q-point: (-0.31 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.725 ( -0.443 -5.747 -8.503) 10.273 1.044 ( 0.169 -8.848 -9.282) 12.825 1.277 ( -0.368 -5.827 -2.772) 6.463 1.501 ( 0.650 1.536 -2.558) 3.053 1.704 ( 0.808 -5.170 -2.314) 5.722 1.860 ( -0.486 -9.543 -12.642) 15.847 2.608 ( -0.201 4.853 2.263) 5.358 2.752 ( -0.177 -0.518 3.753) 3.793 3.376 ( -0.054 -0.237 5.649) 5.655 4.105 ( 0.341 -0.286 -2.243) 2.287 4.538 ( 0.271 3.401 -0.329) 3.428 4.653 ( -1.306 0.870 2.892) 3.290 5.075 ( 1.193 1.295 5.039) 5.338 5.312 ( -0.150 -1.170 -1.080) 1.599 5.715 ( -0.270 2.918 0.787) 3.034 6.324 ( -0.171 5.043 -6.447) 8.187 6.910 ( -1.428 -3.181 0.064) 3.488 7.052 ( 2.274 -2.781 1.035) 3.739 7.383 ( -0.563 -1.387 -2.199) 2.660 7.507 ( -0.680 -3.430 -0.638) 3.554 7.750 ( 0.551 6.455 -0.577) 6.504======================= Grid point 75 (59/126) =======================q-point: (-0.31 -0.09 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.712 ( 1.429 0.706 -15.232) 15.315 0.828 ( 3.126 -5.318 -10.834) 12.467 1.238 ( 6.604 -6.053 -5.704) 10.620 1.543 ( -0.580 -0.093 -3.026) 3.083 1.613 ( 2.087 -2.163 -3.143) 4.349 1.774 ( 6.200 -6.105 -11.082) 14.090 2.673 ( -2.704 2.508 4.434) 5.767 2.729 ( -0.296 0.729 3.122) 3.220 3.379 ( 1.244 -1.201 6.519) 6.745 4.110 ( -0.472 0.285 -2.394) 2.456 4.589 ( -1.858 0.741 0.795) 2.153 4.629 ( 0.778 0.960 1.862) 2.235 5.104 ( -1.478 0.782 6.542) 6.752 5.297 ( 0.263 -0.236 -1.239) 1.289 5.759 ( -1.946 2.121 0.271) 2.891 6.400 ( -4.606 4.743 -7.063) 9.674 6.854 ( 1.310 -0.182 -0.562) 1.437 7.026 ( 2.768 -4.587 2.153) 5.774 7.372 ( 1.221 -0.521 -3.541) 3.782 7.451 ( 3.280 -3.115 -0.315) 4.534 7.828 ( -4.967 4.690 -1.010) 6.906======================= Grid point 78 (60/126) =======================q-point: (-0.31 -0.09 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 1.048 2.103 0.232) 2.361 1.176 ( 5.209 -0.595 0.909) 5.322 1.316 ( -1.332 -5.382 -0.501) 5.567 1.564 ( 0.522 1.284 1.460) 2.013 1.823 ( -0.037 -1.870 0.740) 2.012 2.050 ( 2.896 -3.029 -5.462) 6.884 2.430 ( -1.953 -2.200 -1.853) 3.477 2.621 ( -1.019 -4.665 0.794) 4.841 3.521 ( 0.374 6.122 1.180) 6.246 4.308 ( 1.554 1.310 0.256) 2.049 4.387 ( 0.717 3.106 -1.595) 3.564 4.543 ( -1.032 -0.730 -1.102) 1.677 5.061 ( -2.625 -1.112 3.218) 4.299 5.334 ( 1.223 -0.001 1.937) 2.291 5.699 ( -0.744 2.665 -1.410) 3.105 6.273 ( 0.711 1.799 -0.888) 2.128 6.934 ( 1.786 -2.817 -0.090) 3.337 7.120 ( -1.752 -1.444 0.301) 2.290 7.378 ( -0.664 -3.230 -1.727) 3.722 7.456 ( 0.532 -0.020 0.347) 0.635 7.707 ( 0.355 2.949 0.742) 3.062======================= Grid point 79 (61/126) =======================q-point: ( 0.69 -0.09 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( -2.286 2.869 -2.196) 4.276 1.133 ( -2.848 -3.279 -0.749) 4.407 1.254 ( 3.198 -3.610 1.046) 4.935 1.596 ( 0.389 0.727 0.986) 1.285 1.775 ( 0.421 -1.796 3.375) 3.846 2.060 ( 1.714 -0.633 -1.687) 2.487 2.355 ( 0.342 -3.321 -4.701) 5.766 2.543 ( 1.901 -3.736 3.779) 5.644 3.616 ( -1.674 4.193 -0.778) 4.581 4.335 ( -0.863 2.370 1.531) 2.950 4.473 ( -0.573 2.171 -0.042) 2.246 4.531 ( 1.696 -0.910 -0.997) 2.168 4.997 ( -0.742 -1.139 -0.383) 1.412 5.346 ( -1.231 0.869 1.614) 2.208 5.742 ( -0.139 2.111 -1.511) 2.599 6.321 ( 0.549 0.970 0.605) 1.268 6.889 ( 0.519 -3.044 0.035) 3.088 7.077 ( 0.028 -0.530 0.229) 0.578 7.321 ( 1.491 -3.078 -0.569) 3.467 7.453 ( 0.563 -1.167 0.739) 1.492 7.774 ( -1.193 3.616 0.109) 3.809======================= Grid point 80 (62/126) =======================q-point: ( 0.69 -0.09 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.056 ( -2.568 3.072 -1.912) 4.438 1.139 ( 1.478 3.177 -1.374) 3.763 1.230 ( 4.100 -4.397 0.815) 6.068 1.582 ( -1.812 -0.407 -0.723) 1.993 1.779 ( 2.419 -1.750 1.982) 3.584 2.081 ( 1.569 -1.118 -0.047) 1.928 2.359 ( 3.251 1.077 -2.231) 4.087 2.544 ( 4.121 -2.481 3.162) 5.757 3.609 ( -4.695 1.581 -1.399) 5.148 4.332 ( -1.756 -0.415 0.171) 1.813 4.485 ( -2.527 1.262 1.646) 3.269 4.539 ( 1.693 -0.433 0.635) 1.859 4.998 ( 1.169 0.282 -0.925) 1.517 5.322 ( -2.129 0.619 -0.601) 2.297 5.752 ( -1.575 0.575 -0.354) 1.714 6.317 ( -1.256 -0.597 0.254) 1.414 6.886 ( 2.536 -0.086 0.163) 2.543 7.082 ( 1.334 -0.999 -0.260) 1.687 7.336 ( 3.906 -0.704 1.156) 4.134 7.444 ( 0.509 -0.620 0.079) 0.806 7.771 ( -3.868 1.002 -0.351) 4.011======================= Grid point 81 (63/126) =======================q-point: (-0.31 -0.09 -0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( -3.346 -1.544 1.108) 3.848 1.170 ( 3.287 -2.983 -1.406) 4.656 1.337 ( 5.065 1.742 -0.069) 5.356 1.530 ( -2.092 -0.671 -2.137) 3.065 1.769 ( 0.903 -2.548 -0.917) 2.855 2.089 ( 3.103 -2.383 -2.297) 4.537 2.487 ( 2.543 3.719 1.070) 4.631 2.603 ( 5.113 -0.430 0.741) 5.184 3.510 ( -6.346 0.113 -0.157) 6.349 4.253 ( -2.464 -3.302 -1.501) 4.385 4.447 ( -1.361 0.350 0.841) 1.637 4.578 ( 0.699 1.458 1.717) 2.359 5.026 ( -0.255 1.323 1.683) 2.156 5.313 ( 0.607 0.125 -1.220) 1.368 5.719 ( -2.442 0.549 0.587) 2.571 6.271 ( -1.720 -0.335 -1.506) 2.311 6.950 ( 3.392 -0.454 -0.338) 3.439 7.083 ( 0.419 -0.747 -0.088) 0.861 7.407 ( 2.458 -0.107 1.014) 2.661 7.470 ( 2.289 1.578 0.150) 2.785 7.685 ( -4.112 -0.874 -0.846) 4.288======================= Grid point 83 (64/126) =======================q-point: (-0.10 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.395 ( 0.000 0.000 -20.180) 20.180 0.395 ( 0.000 0.000 -20.180) 20.180 0.545 ( 0.000 0.000 -28.442) 28.442 1.499 ( 0.000 0.000 -1.743) 1.743 1.499 ( 0.000 0.000 -1.743) 1.743 1.630 ( -0.000 -0.000 0.092) 0.092 2.800 ( -0.000 -0.000 2.479) 2.479 2.800 ( -0.000 -0.000 2.479) 2.479 3.496 ( -0.000 -0.000 5.859) 5.859 4.069 ( 0.000 0.000 -3.325) 3.325 4.624 ( -0.000 -0.000 0.661) 0.661 4.624 ( -0.000 -0.000 0.661) 0.661 5.257 ( -0.000 -0.000 1.077) 1.077 5.315 ( -0.000 -0.000 4.786) 4.786 5.824 ( 0.000 0.000 -0.662) 0.662 6.584 ( 0.000 0.000 -1.679) 1.679 6.826 ( 0.000 0.000 -0.589) 0.589 6.826 ( 0.000 0.000 -0.589) 0.589 7.294 ( 0.000 0.000 -2.181) 2.181 7.294 ( 0.000 0.000 -2.181) 2.181 7.966 ( -0.000 -0.000 0.499) 0.499======================= Grid point 85 (65/126) =======================q-point: (-0.10 -0.10 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.862 ( 5.322 5.963 -2.935) 8.515 0.932 ( 8.482 8.856 4.413) 13.033 1.341 ( 2.587 1.574 -1.077) 3.214 1.522 ( 2.536 -0.419 0.692) 2.661 1.652 ( 1.413 1.690 -1.452) 2.638 1.816 ( 5.016 5.843 -10.354) 12.903 2.589 ( -5.077 -2.420 -0.468) 5.643 2.669 ( -2.565 -3.572 0.397) 4.416 3.515 ( 1.242 1.228 2.164) 2.781 4.115 ( 3.652 1.964 -1.019) 4.270 4.505 ( -2.145 -3.363 0.384) 4.007 4.597 ( -4.003 0.928 -0.347) 4.124 5.201 ( 1.771 -1.393 4.615) 5.136 5.301 ( 0.060 0.311 0.310) 0.443 5.737 ( -0.743 0.196 0.536) 0.937 6.203 ( 0.141 0.173 -4.306) 4.312 6.873 ( 0.214 0.948 -0.417) 1.058 7.117 ( 1.539 -0.775 0.239) 1.739 7.377 ( 0.809 1.526 -0.835) 1.918 7.525 ( -3.049 0.034 0.776) 3.147 7.666 ( 0.792 -1.676 -0.809) 2.023======================= Grid point 86 (66/126) =======================q-point: (-0.10 -0.10 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 0.125 3.024 -2.400) 3.863 1.144 ( 3.754 0.484 1.479) 4.064 1.294 ( -4.064 -3.463 0.163) 5.341 1.588 ( 3.921 -1.383 1.644) 4.471 1.727 ( 2.470 2.391 0.954) 3.568 1.923 ( -0.315 1.458 -5.120) 5.333 2.434 ( -6.688 -1.806 -2.585) 7.394 2.591 ( 0.079 -1.487 1.482) 2.101 3.577 ( 2.334 1.698 -0.501) 2.929 4.260 ( 5.586 2.556 -0.136) 6.144 4.448 ( -1.041 1.096 0.319) 1.544 4.542 ( -3.011 0.489 -0.570) 3.103 5.145 ( -2.596 -3.586 3.304) 5.524 5.330 ( 2.913 -0.016 0.936) 3.060 5.741 ( -0.432 1.257 -0.458) 1.405 6.247 ( 2.052 1.676 -1.964) 3.297 6.874 ( -0.977 -0.338 -0.494) 1.146 7.103 ( 0.216 -1.834 0.058) 1.848 7.367 ( -3.402 -0.661 0.470) 3.497 7.454 ( -0.951 -0.964 -0.123) 1.360 7.726 ( 3.313 2.104 -0.257) 3.933======================= Grid point 87 (67/126) =======================q-point: (-0.10 -0.10 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( 0.418 2.043 -3.239) 3.853 1.115 ( -4.147 -2.997 -1.573) 5.353 1.160 ( 0.738 -2.389 -0.677) 2.591 1.579 ( -0.297 -1.691 -0.831) 1.907 1.821 ( 3.375 0.556 3.419) 4.836 1.926 ( -1.651 0.918 -4.314) 4.709 2.306 ( -2.990 -0.629 -1.782) 3.538 2.585 ( 0.299 -0.162 5.214) 5.225 3.645 ( 1.268 0.872 -1.664) 2.267 4.380 ( 3.131 0.400 0.620) 3.217 4.469 ( -1.865 1.177 -0.107) 2.208 4.531 ( 0.785 1.896 -0.261) 2.069 5.011 ( -2.698 -2.874 1.128) 4.100 5.387 ( 2.102 0.027 1.108) 2.376 5.759 ( -0.175 0.894 -0.788) 1.204 6.315 ( 1.303 0.997 -0.691) 1.780 6.834 ( -1.028 -0.776 -0.412) 1.353 7.079 ( 0.101 -0.717 0.533) 0.899 7.280 ( -2.416 -0.770 0.075) 2.537 7.440 ( 0.216 -0.381 0.353) 0.562 7.820 ( 1.672 1.406 -0.330) 2.209======================= Grid point 92 (68/126) =======================q-point: ( 0.11 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.687 ( 1.124 16.214 0.000) 16.253 0.723 ( 0.624 14.553 0.000) 14.566 1.071 ( -1.332 21.328 0.000) 21.370 1.448 ( -1.039 -2.142 -0.000) 2.380 1.645 ( 0.130 4.279 0.000) 4.281 1.671 ( 0.212 4.806 0.000) 4.810 2.644 ( 0.073 -7.152 -0.000) 7.152 2.816 ( 0.367 -0.399 -0.000) 0.542 3.484 ( 0.068 -0.424 -0.000) 0.430 4.048 ( -0.650 1.528 0.000) 1.661 4.520 ( -0.768 -4.274 -0.000) 4.342 4.747 ( 3.200 -2.938 -0.000) 4.344 5.152 ( -2.080 0.385 0.000) 2.115 5.294 ( 0.165 1.317 0.000) 1.328 5.748 ( 0.233 -3.280 -0.000) 3.289 6.138 ( 0.074 0.205 0.000) 0.218 6.909 ( 0.451 3.842 0.000) 3.868 7.077 ( -1.152 0.817 0.000) 1.412 7.342 ( 0.526 2.796 0.000) 2.845 7.556 ( 0.660 -4.057 -0.000) 4.110 7.696 ( -0.673 0.443 0.000) 0.806======================= Grid point 93 (69/126) =======================q-point: ( 0.11 -0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.981 ( 0.370 11.471 0.000) 11.477 1.004 ( 4.579 4.948 0.000) 6.741 1.338 ( 0.212 4.360 0.000) 4.365 1.438 ( 3.778 0.114 -0.000) 3.780 1.723 ( -1.864 3.001 0.000) 3.533 1.836 ( 0.094 12.309 0.000) 12.309 2.528 ( 0.185 -4.247 -0.000) 4.251 2.756 ( -5.186 -0.500 0.000) 5.210 3.485 ( 2.345 -2.337 -0.000) 3.310 4.097 ( 1.514 3.459 0.000) 3.776 4.453 ( 0.458 -2.169 -0.000) 2.216 4.691 ( -2.207 -1.926 0.000) 2.929 5.135 ( 2.008 -3.118 -0.000) 3.709 5.315 ( -0.466 0.289 0.000) 0.548 5.702 ( 1.658 -2.676 -0.000) 3.148 6.165 ( 0.700 1.903 0.000) 2.028 6.958 ( -2.687 3.494 0.000) 4.408 7.085 ( 0.262 0.047 -0.000) 0.266 7.398 ( 0.269 1.631 0.000) 1.653 7.524 ( 2.382 -2.034 -0.000) 3.132 7.657 ( -2.830 -0.012 0.000) 2.830======================= Grid point 94 (70/126) =======================q-point: ( 0.11 -0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.057 ( -0.341 -0.695 -0.000) 0.774 1.161 ( -1.375 7.032 0.000) 7.165 1.308 ( -3.115 -2.107 0.000) 3.761 1.492 ( 0.338 -1.183 -0.000) 1.231 1.793 ( 3.589 2.608 -0.000) 4.437 1.970 ( -5.344 6.136 0.000) 8.137 2.478 ( -1.576 -1.530 0.000) 2.196 2.645 ( -4.787 1.046 0.000) 4.900 3.502 ( 4.442 -1.998 -0.000) 4.870 4.232 ( 3.200 4.394 0.000) 5.436 4.457 ( 1.319 0.873 -0.000) 1.582 4.616 ( -2.373 -1.322 0.000) 2.717 5.095 ( 1.700 -5.253 -0.000) 5.521 5.290 ( -0.357 -0.545 -0.000) 0.652 5.710 ( 2.539 -1.264 -0.000) 2.836 6.237 ( 1.425 3.072 0.000) 3.387 6.941 ( -3.417 0.914 0.000) 3.537 7.081 ( -0.704 0.401 0.000) 0.810 7.425 ( 0.184 1.093 0.000) 1.108 7.484 ( -4.558 -1.142 0.000) 4.699 7.669 ( 3.980 0.638 -0.000) 4.031======================= Grid point 95 (71/126) =======================q-point: ( 0.11 -0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.030 ( -0.698 0.238 0.000) 0.737 1.130 ( -5.645 -3.408 0.000) 6.594 1.235 ( -3.766 5.573 0.000) 6.727 1.524 ( 2.670 1.427 -0.000) 3.028 1.867 ( -1.265 1.868 0.000) 2.256 1.959 ( -2.078 2.997 0.000) 3.647 2.361 ( -5.638 -2.112 0.000) 6.021 2.633 ( 0.260 0.685 0.000) 0.732 3.565 ( 4.467 -1.479 -0.000) 4.705 4.342 ( 1.790 1.633 -0.000) 2.423 4.525 ( 1.586 -0.021 -0.000) 1.586 4.540 ( -2.146 -0.347 0.000) 2.174 5.000 ( -0.990 -3.353 -0.000) 3.496 5.328 ( 3.715 0.536 -0.000) 3.753 5.724 ( 1.415 -1.877 -0.000) 2.351 6.316 ( 0.752 2.195 0.000) 2.320 6.886 ( -2.659 0.592 0.000) 2.724 7.079 ( -0.876 0.796 0.000) 1.184 7.366 ( -5.323 0.264 0.000) 5.329 7.450 ( -0.127 1.465 0.000) 1.470 7.760 ( 4.107 -0.801 -0.000) 4.184======================= Grid point 96 (72/126) =======================q-point: ( 0.11 -0.11 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( -2.264 -0.027 0.000) 2.264 1.111 ( 3.149 4.437 0.000) 5.441 1.268 ( -3.493 4.486 0.000) 5.685 1.609 ( 1.424 2.834 0.000) 3.171 1.896 ( 0.344 2.163 0.000) 2.190 1.961 ( -5.577 2.742 0.000) 6.214 2.250 ( -0.694 -0.483 0.000) 0.846 2.639 ( -0.072 -0.376 -0.000) 0.383 3.586 ( 1.834 -2.887 -0.000) 3.421 4.370 ( 1.142 -1.887 -0.000) 2.206 4.477 ( 0.719 -1.128 -0.000) 1.338 4.502 ( -4.760 -1.705 0.000) 5.056 5.011 ( 3.594 1.896 -0.000) 4.064 5.404 ( 1.988 0.445 -0.000) 2.037 5.684 ( 0.500 -3.722 -0.000) 3.755 6.327 ( -1.893 -0.152 0.000) 1.899 6.886 ( -1.292 3.170 0.000) 3.423 7.084 ( 1.034 0.190 -0.000) 1.052 7.315 ( -2.806 2.490 0.000) 3.751 7.475 ( -0.618 1.638 0.000) 1.751 7.772 ( 1.202 -3.078 -0.000) 3.304======================= Grid point 97 (73/126) =======================q-point: ( 0.11 -0.11 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.978 ( -2.207 1.250 0.000) 2.536 1.236 ( -4.944 -0.184 0.000) 4.947 1.296 ( 4.151 4.423 0.000) 6.066 1.644 ( -0.069 -3.243 -0.000) 3.244 1.827 ( -5.968 0.999 0.000) 6.051 1.944 ( -6.102 3.604 0.000) 7.087 2.323 ( 4.169 2.784 -0.000) 5.013 2.650 ( 0.215 2.640 0.000) 2.649 3.536 ( 0.412 -3.738 -0.000) 3.760 4.328 ( -6.307 -3.784 0.000) 7.355 4.360 ( 3.210 -1.894 -0.000) 3.727 4.516 ( 1.213 2.154 0.000) 2.472 5.144 ( 5.129 1.327 -0.000) 5.298 5.393 ( -2.417 -0.988 0.000) 2.611 5.644 ( 2.946 -2.976 -0.000) 4.188 6.250 ( -3.481 -1.519 0.000) 3.798 6.930 ( -1.799 3.619 0.000) 4.041 7.127 ( 1.425 0.835 -0.000) 1.652 7.344 ( 0.933 2.267 0.000) 2.451 7.472 ( -1.434 -0.368 0.000) 1.481 7.721 ( -0.536 -1.651 -0.000) 1.736======================= Grid point 98 (74/126) =======================q-point: ( 0.11 -0.11 -0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.918 ( -7.784 1.054 0.000) 7.855 1.034 ( -9.672 -5.714 0.000) 11.233 1.389 ( -1.408 0.224 0.000) 1.426 1.483 ( -3.053 -7.088 -0.000) 7.717 1.758 ( -5.667 1.732 0.000) 5.926 1.793 ( -11.315 0.660 0.000) 11.334 2.484 ( 6.793 2.119 -0.000) 7.115 2.747 ( 0.813 4.815 0.000) 4.883 3.489 ( 1.355 -2.545 -0.000) 2.883 4.145 ( -4.778 -3.057 0.000) 5.672 4.434 ( 5.195 0.138 -0.000) 5.197 4.603 ( 1.843 4.236 0.000) 4.619 5.210 ( 2.269 -2.926 -0.000) 3.703 5.322 ( -1.988 -0.450 0.000) 2.038 5.678 ( 3.901 -0.771 -0.000) 3.976 6.167 ( -2.165 -0.893 0.000) 2.342 6.942 ( -3.190 2.673 0.000) 4.162 7.133 ( -0.914 -1.075 -0.000) 1.411 7.391 ( -2.176 0.222 0.000) 2.187 7.456 ( 4.095 0.102 -0.000) 4.096 7.703 ( -0.783 0.675 0.000) 1.033======================= Grid point 101 (75/126) =======================q-point: ( 0.32 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.996 ( -0.143 2.158 -2.567) 3.356 1.216 ( 1.192 7.902 3.359) 8.669 1.387 ( -1.024 -1.513 1.007) 2.086 1.498 ( -1.432 4.577 1.205) 4.945 1.814 ( -2.115 0.558 0.383) 2.221 2.107 ( 1.068 10.575 2.388) 10.894 2.454 ( 2.092 -1.803 1.751) 3.271 2.775 ( 0.758 -1.480 -1.136) 2.014 3.381 ( -1.039 -3.326 -1.897) 3.967 4.202 ( -1.551 6.038 0.872) 6.295 4.390 ( 2.193 -2.914 0.239) 3.655 4.587 ( 1.654 -3.353 -1.937) 4.211 5.083 ( -2.336 -2.897 -1.000) 3.853 5.345 ( -0.854 1.153 0.081) 1.437 5.626 ( 1.243 -2.222 1.070) 2.762 6.217 ( -0.175 2.719 0.372) 2.750 7.016 ( 0.222 0.713 -0.103) 0.753 7.126 ( -1.061 0.908 -0.236) 1.416 7.416 ( -0.077 0.531 0.094) 0.545 7.457 ( 2.357 0.059 1.456) 2.771 7.686 ( -1.438 -0.352 -1.547) 2.141======================= Grid point 102 (76/126) =======================q-point: ( 0.32 -0.12 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -0.114 0.208 -3.070) 3.079 1.304 ( -2.606 1.605 -1.571) 3.440 1.346 ( -0.952 0.115 2.734) 2.897 1.535 ( -2.211 1.471 -0.657) 2.736 1.799 ( 1.058 1.414 1.304) 2.195 2.219 ( -5.049 5.154 0.708) 7.249 2.453 ( -0.221 -1.986 1.078) 2.271 2.730 ( -2.838 -0.405 -1.755) 3.361 3.342 ( 5.085 -3.809 0.622) 6.384 4.306 ( 0.013 4.131 -0.333) 4.144 4.402 ( 3.370 -0.931 -1.121) 3.672 4.563 ( 0.884 -1.323 -0.758) 1.763 4.991 ( -0.466 -3.286 1.083) 3.491 5.326 ( -2.258 0.602 0.055) 2.338 5.641 ( 2.786 -0.764 1.106) 3.093 6.286 ( 0.302 3.907 -0.923) 4.026 6.971 ( -1.875 -2.268 0.199) 2.949 7.138 ( -0.455 1.152 -0.067) 1.240 7.436 ( 0.119 0.705 -0.198) 0.742 7.516 ( 0.311 2.219 -0.540) 2.305 7.642 ( -0.774 -0.569 -0.381) 1.034======================= Grid point 103 (77/126) =======================q-point: (-0.68 -0.12 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -0.553 1.930 -5.052) 5.436 1.160 ( -5.506 -3.793 -1.845) 6.936 1.369 ( -0.511 2.160 -0.799) 2.359 1.556 ( 0.883 2.430 0.826) 2.714 1.873 ( 1.326 2.022 -1.421) 2.804 2.170 ( -5.776 2.384 1.915) 6.536 2.369 ( -2.746 -2.010 -0.195) 3.409 2.672 ( -2.577 0.217 0.798) 2.706 3.406 ( 7.466 -3.767 1.434) 8.484 4.336 ( 2.392 -2.453 -2.745) 4.390 4.437 ( -0.731 -0.154 -0.073) 0.750 4.577 ( 0.373 1.487 0.378) 1.579 4.946 ( 0.978 -2.071 1.882) 2.965 5.315 ( -0.504 1.657 -0.901) 1.952 5.677 ( 1.736 -0.869 1.681) 2.568 6.360 ( -0.547 3.269 -1.251) 3.543 6.905 ( -0.439 -1.089 -0.083) 1.178 7.128 ( -1.507 -0.662 0.205) 1.659 7.449 ( -1.314 1.916 -0.974) 2.520 7.506 ( -3.089 1.639 -1.180) 3.690 7.675 ( 2.618 -0.049 0.386) 2.647======================= Grid point 104 (78/126) =======================q-point: (-0.68 -0.12 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( -1.932 0.461 -4.360) 4.791 1.137 ( 3.222 4.319 -0.396) 5.403 1.384 ( -1.655 1.260 -1.059) 2.334 1.622 ( 0.920 1.498 -0.370) 1.796 1.886 ( -1.291 -0.955 -4.729) 4.994 2.140 ( -2.692 3.935 -0.263) 4.775 2.345 ( -1.397 4.159 4.696) 6.427 2.638 ( -0.551 -0.330 1.663) 1.783 3.440 ( 5.010 -5.596 0.507) 7.528 4.306 ( 1.458 -3.920 -2.633) 4.942 4.416 ( -0.569 0.097 1.325) 1.445 4.581 ( -2.571 0.276 0.078) 2.587 4.956 ( 2.968 -0.371 1.103) 3.188 5.360 ( 1.190 1.413 -2.106) 2.802 5.655 ( -0.750 -2.260 2.580) 3.511 6.370 ( -2.753 0.902 -1.346) 3.194 6.938 ( 2.094 2.552 -0.261) 3.312 7.071 ( -0.734 -1.878 0.491) 2.076 7.442 ( -3.603 2.750 -0.783) 4.599 7.515 ( -1.077 1.973 -0.691) 2.352 7.688 ( 1.165 -2.012 -0.273) 2.341======================= Grid point 105 (79/126) =======================q-point: ( 0.32 -0.12 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( -0.509 0.196 -2.093) 2.163 1.291 ( 1.218 2.875 -0.312) 3.137 1.350 ( -2.184 0.931 1.092) 2.613 1.610 ( -2.561 -1.592 -0.836) 3.129 1.839 ( 0.678 -1.852 -1.865) 2.714 2.195 ( -4.975 6.502 -0.842) 8.230 2.401 ( -1.153 2.795 4.552) 5.465 2.677 ( 2.625 2.829 0.187) 3.864 3.397 ( 3.038 -5.937 -0.841) 6.722 4.298 ( 2.352 0.103 -0.967) 2.545 4.362 ( -4.386 -2.216 0.618) 4.953 4.537 ( -0.613 0.549 0.001) 0.823 5.033 ( 4.787 -0.543 -0.258) 4.824 5.384 ( -0.506 -0.286 -1.604) 1.706 5.598 ( 0.038 -1.326 2.488) 2.819 6.298 ( -4.051 -0.777 -1.048) 4.256 7.017 ( -0.715 1.471 -0.252) 1.655 7.080 ( 3.854 0.946 0.371) 3.985 7.431 ( -2.613 2.242 0.278) 3.454 7.481 ( -2.707 -1.073 -0.026) 2.912 7.685 ( 1.247 -0.562 -1.227) 1.838======================= Grid point 110 (80/126) =======================q-point: (-0.47 -0.13 0.13)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( -0.219 -1.696 -5.965) 6.205 1.269 ( 0.374 -3.898 -2.509) 4.651 1.373 ( -0.390 -3.216 0.748) 3.324 1.545 ( -2.009 0.834 -4.669) 5.151 1.795 ( 1.999 -1.300 -0.145) 2.389 2.216 ( 0.124 -3.320 -7.924) 8.592 2.527 ( -0.615 1.273 0.913) 1.683 2.687 ( 0.938 -1.307 3.486) 3.840 3.288 ( -0.764 -1.189 4.015) 4.257 4.187 ( 0.837 -3.708 -2.799) 4.721 4.467 ( 0.002 4.452 0.450) 4.475 4.576 ( -0.398 2.578 1.066) 2.818 4.995 ( 0.433 -1.852 3.753) 4.207 5.353 ( -0.598 -0.530 -1.195) 1.438 5.645 ( 0.074 1.771 1.647) 2.419 6.327 ( -0.297 4.439 -3.665) 5.764 6.965 ( -2.151 -2.919 0.384) 3.646 7.089 ( 3.226 -2.095 0.233) 3.854 7.432 ( -0.547 -0.156 -1.352) 1.467 7.575 ( -1.382 1.780 -2.431) 3.314 7.636 ( 1.113 2.302 1.022) 2.754======================= Grid point 111 (81/126) =======================q-point: (-0.47 -0.13 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( 0.763 1.461 -10.332) 10.463 1.102 ( -4.990 -6.335 -5.250) 9.623 1.329 ( 2.330 -2.115 0.052) 3.147 1.568 ( 0.717 1.988 -2.529) 3.296 1.788 ( 0.778 -3.373 -4.896) 5.996 2.110 ( 0.656 -4.730 -9.938) 11.025 2.532 ( -2.503 2.226 4.967) 5.991 2.682 ( 1.304 -1.191 1.935) 2.619 3.290 ( 3.454 -2.337 6.315) 7.568 4.157 ( 1.412 -2.054 -1.996) 3.193 4.531 ( -1.547 3.212 0.237) 3.573 4.600 ( -0.209 0.577 0.847) 1.046 4.981 ( 0.389 -0.565 5.755) 5.795 5.328 ( -0.779 -0.074 -1.547) 1.733 5.698 ( 0.197 2.296 1.301) 2.647 6.409 ( -1.615 4.905 -4.283) 6.708 6.881 ( -0.466 -1.818 -0.059) 1.878 7.084 ( 1.886 -3.904 0.899) 4.428 7.436 ( 0.996 0.555 -2.812) 3.034 7.524 ( -0.886 -1.914 -1.979) 2.892 7.733 ( -2.022 5.308 0.294) 5.688======================= Grid point 112 (82/126) =======================q-point: (-0.47 -0.13 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.929 ( -1.336 -0.875 -9.759) 9.889 1.094 ( 6.248 4.697 -4.756) 9.150 1.341 ( 2.744 -2.001 -0.046) 3.397 1.604 ( -0.695 -0.408 -4.568) 4.638 1.735 ( 1.602 -1.188 -5.170) 5.542 2.118 ( 4.667 -0.392 -9.195) 10.319 2.531 ( -1.560 2.004 4.856) 5.480 2.678 ( 0.327 -0.962 3.307) 3.459 3.300 ( 2.987 -3.454 5.557) 7.193 4.149 ( 1.341 -1.282 -1.999) 2.728 4.521 ( -3.254 1.309 1.166) 3.696 4.614 ( -0.145 0.363 0.875) 0.958 4.974 ( -0.008 -0.319 4.834) 4.844 5.333 ( 0.627 0.643 -1.729) 1.949 5.700 ( -2.282 -0.149 1.541) 2.757 6.414 ( -4.586 1.588 -4.273) 6.466 6.912 ( 3.316 1.305 -0.330) 3.578 7.036 ( 1.273 -2.686 1.024) 3.144 7.447 ( -0.161 -0.836 -2.783) 2.910 7.536 ( 3.153 0.652 -1.429) 3.523 7.724 ( -6.102 2.085 -0.116) 6.449======================= Grid point 116 (83/126) =======================q-point: ( 0.53 -0.13 -0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -2.789 2.222 -0.105) 3.567 1.106 ( -2.832 3.604 -1.750) 4.906 1.294 ( 2.669 -3.812 0.505) 4.681 1.576 ( -0.315 1.461 0.696) 1.648 1.744 ( 1.014 1.850 2.178) 3.032 2.014 ( -0.507 -1.279 4.580) 4.783 2.469 ( 1.889 -5.111 -0.915) 5.525 2.562 ( 3.835 -1.971 -0.004) 4.312 3.578 ( -3.161 3.384 -0.602) 4.670 4.274 ( -2.228 4.473 1.543) 5.229 4.445 ( -1.499 -0.491 -0.004) 1.578 4.554 ( 0.605 -2.163 0.588) 2.322 5.069 ( 2.320 -1.017 -4.404) 5.081 5.314 ( -0.734 1.391 -0.608) 1.686 5.747 ( -1.105 0.386 -0.045) 1.171 6.289 ( -0.821 0.837 2.344) 2.621 6.885 ( 0.240 -0.978 0.636) 1.191 7.101 ( 1.892 -0.072 -0.180) 1.901 7.361 ( 1.740 -2.894 -0.020) 3.377 7.457 ( 0.831 -1.342 0.279) 1.603 7.732 ( -2.411 3.075 0.248) 3.915======================= Grid point 119 (84/126) =======================q-point: (-0.26 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.682 ( -0.905 1.538 -16.053) 16.152 0.851 ( 1.184 -10.144 -12.057) 15.801 1.136 ( -0.461 -8.569 -11.751) 14.551 1.534 ( 0.218 1.718 -3.314) 3.739 1.605 ( 0.019 -4.468 -3.627) 5.754 1.709 ( -0.025 -5.411 -8.835) 10.361 2.695 ( 0.142 3.600 4.270) 5.586 2.739 ( -0.209 -0.671 4.512) 4.567 3.366 ( -0.015 -0.547 7.120) 7.141 4.116 ( 0.050 1.013 -2.500) 2.698 4.590 ( 0.231 1.868 0.553) 1.961 4.638 ( -0.406 -2.064 2.415) 3.202 5.117 ( 0.183 2.581 7.002) 7.465 5.295 ( 0.011 -0.449 -1.308) 1.383 5.783 ( -0.049 3.781 0.031) 3.781 6.459 ( -0.038 9.208 -6.983) 11.556 6.858 ( -0.744 -2.021 -0.362) 2.184 6.969 ( 0.965 -6.431 2.336) 6.910 7.361 ( -0.342 -0.792 -3.509) 3.613 7.416 ( 0.070 -5.232 -1.731) 5.512 7.881 ( 0.073 6.251 -0.424) 6.266======================= Grid point 123 (85/126) =======================q-point: (-0.26 -0.14 0.59)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.058 ( 1.751 1.312 -1.979) 2.950 1.177 ( 2.167 -0.966 1.669) 2.901 1.219 ( -2.863 -3.409 0.031) 4.452 1.589 ( 0.259 1.316 0.699) 1.513 1.772 ( 0.558 -2.788 1.329) 3.138 2.019 ( 1.837 -0.212 -5.471) 5.775 2.383 ( -3.218 -2.562 -1.597) 4.412 2.533 ( -0.784 -4.144 2.815) 5.071 3.622 ( 1.003 4.008 -0.149) 4.134 4.337 ( 1.296 1.782 0.764) 2.332 4.455 ( 1.704 3.132 -1.498) 3.868 4.522 ( -0.919 -0.981 -1.030) 1.694 5.030 ( -2.398 -2.084 2.336) 3.943 5.346 ( 1.241 1.152 1.862) 2.517 5.746 ( -0.282 2.035 -0.985) 2.278 6.306 ( 0.887 1.474 -0.814) 1.903 6.879 ( 0.271 -2.600 -0.495) 2.660 7.089 ( -0.925 -1.461 0.557) 1.816 7.318 ( -1.207 -2.785 -0.784) 3.136 7.446 ( 0.029 -0.765 0.375) 0.853 7.775 ( 1.186 3.502 0.033) 3.697======================= Grid point 124 (86/126) =======================q-point: ( 0.74 -0.14 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.086 ( -0.284 -0.695 -0.909) 1.179 1.125 ( 0.192 3.092 -2.440) 3.943 1.183 ( 0.545 -3.473 -0.402) 3.538 1.605 ( -0.385 0.171 -1.928) 1.973 1.748 ( 0.546 -0.905 4.331) 4.459 2.054 ( 1.429 -0.569 -3.766) 4.068 2.316 ( 0.710 -0.316 -1.919) 2.071 2.482 ( 2.001 -2.179 5.196) 5.979 3.670 ( -1.609 1.453 -1.100) 2.431 4.371 ( -1.837 1.145 0.406) 2.202 4.478 ( 1.971 -1.013 0.336) 2.242 4.542 ( -0.926 1.176 0.137) 1.503 4.976 ( 0.588 -0.571 -0.129) 0.830 5.366 ( -1.690 0.874 0.601) 1.996 5.771 ( -0.425 0.810 -0.638) 1.115 6.332 ( -0.302 0.169 -0.055) 0.351 6.845 ( 1.340 -1.301 -0.075) 1.869 7.067 ( 0.197 -0.352 0.235) 0.467 7.278 ( 1.693 -1.135 0.053) 2.039 7.436 ( 0.258 -0.504 0.330) 0.655 7.826 ( -1.560 1.463 -0.181) 2.146======================= Grid point 125 (87/126) =======================q-point: (-0.26 -0.14 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( -1.229 -2.093 -0.632) 2.508 1.138 ( -0.174 -1.402 0.080) 1.415 1.234 ( 4.788 3.569 -0.960) 6.049 1.578 ( -2.459 -0.074 -0.880) 2.613 1.746 ( 1.180 -1.210 0.363) 1.729 2.042 ( 1.444 -2.204 -3.402) 4.303 2.413 ( 4.558 3.625 0.180) 5.826 2.519 ( 3.340 0.266 2.496) 4.179 3.617 ( -4.332 -0.786 -0.710) 4.460 4.311 ( -3.302 -1.572 -0.824) 3.749 4.476 ( -1.449 -1.432 0.208) 2.048 4.546 ( 2.083 0.428 0.574) 2.202 5.022 ( 1.129 2.138 2.166) 3.246 5.326 ( -1.951 -0.309 -0.482) 2.034 5.758 ( -1.385 -0.065 0.174) 1.397 6.304 ( -1.569 -0.698 -1.188) 2.088 6.885 ( 3.050 -0.075 -0.374) 3.074 7.075 ( 0.375 0.552 -0.033) 0.668 7.337 ( 3.923 0.705 1.123) 4.141 7.443 ( 0.774 0.472 -0.368) 0.979 7.769 ( -4.010 -1.166 -0.425) 4.198======================= Grid point 138 (88/126) =======================q-point: ( 0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.940 ( 1.354 7.590 0.000) 7.709 0.972 ( -0.040 12.873 0.000) 12.873 1.353 ( -2.558 7.888 0.000) 8.293 1.412 ( -0.561 -1.054 -0.000) 1.194 1.758 ( -1.184 4.120 0.000) 4.286 1.821 ( 1.360 13.083 0.000) 13.153 2.516 ( 1.098 -5.584 -0.000) 5.690 2.805 ( 0.462 -0.743 -0.000) 0.875 3.458 ( -0.111 -2.202 -0.000) 2.205 4.098 ( -1.459 3.724 0.000) 4.000 4.442 ( 0.586 -3.484 -0.000) 3.533 4.682 ( 3.046 -3.746 -0.000) 4.828 5.144 ( -2.808 -1.412 0.000) 3.143 5.319 ( -0.044 1.258 0.000) 1.259 5.678 ( 0.722 -3.763 -0.000) 3.832 6.158 ( -0.025 1.979 0.000) 1.979 6.981 ( 0.759 3.103 0.000) 3.195 7.099 ( -1.820 1.518 0.000) 2.369 7.393 ( 0.145 2.163 0.000) 2.168 7.477 ( 1.934 -3.658 -0.000) 4.138 7.702 ( -1.184 0.211 0.000) 1.203======================= Grid point 139 (89/126) =======================q-point: ( 0.17 -0.17 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.045 ( 1.276 0.279 -0.000) 1.306 1.175 ( -0.326 8.499 0.000) 8.505 1.356 ( -2.150 -0.866 0.000) 2.318 1.484 ( 1.236 3.383 0.000) 3.602 1.764 ( -1.194 1.288 0.000) 1.756 2.059 ( -3.300 9.758 0.000) 10.301 2.474 ( 1.239 -1.631 -0.000) 2.048 2.750 ( -4.486 -0.069 0.000) 4.486 3.422 ( 3.199 -3.966 -0.000) 5.096 4.189 ( 1.075 5.877 0.000) 5.975 4.427 ( 1.826 -0.729 -0.000) 1.966 4.636 ( 0.424 -3.516 -0.000) 3.542 5.065 ( 0.230 -4.053 -0.000) 4.060 5.317 ( -1.658 0.078 0.000) 1.660 5.656 ( 2.750 -1.930 -0.000) 3.359 6.217 ( 0.566 3.434 0.000) 3.481 6.996 ( -2.040 -0.000 0.000) 2.040 7.103 ( -1.484 1.945 0.000) 2.447 7.419 ( 0.326 0.911 0.000) 0.967 7.500 ( 2.760 -0.349 -0.000) 2.782 7.657 ( -2.518 -0.168 0.000) 2.524======================= Grid point 140 (90/126) =======================q-point: ( 0.17 -0.17 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.044 ( -0.685 0.326 0.000) 0.758 1.248 ( -5.846 -2.411 0.000) 6.324 1.300 ( -1.903 4.810 0.000) 5.173 1.490 ( -0.349 1.422 0.000) 1.464 1.838 ( 3.311 2.222 -0.000) 3.987 2.064 ( -7.512 3.795 0.000) 8.416 2.443 ( -1.934 -2.238 -0.000) 2.958 2.664 ( -3.841 0.527 0.000) 3.877 3.456 ( 6.478 -2.697 -0.000) 7.017 4.317 ( 0.859 3.956 0.000) 4.048 4.480 ( 2.898 0.603 -0.000) 2.960 4.570 ( -0.809 -2.617 -0.000) 2.739 4.999 ( 1.147 -4.383 -0.000) 4.531 5.292 ( -0.401 0.947 0.000) 1.028 5.684 ( 2.623 -1.394 -0.000) 2.971 6.302 ( 0.633 3.535 0.000) 3.591 6.932 ( -2.075 -1.380 0.000) 2.492 7.110 ( -1.983 1.910 0.000) 2.753 7.437 ( -0.557 0.249 0.000) 0.610 7.485 ( -4.195 1.381 0.000) 4.417 7.674 ( 4.045 -0.099 -0.000) 4.046======================= Grid point 141 (91/126) =======================q-point: ( 0.17 0.83 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( -2.303 2.003 0.000) 3.052 1.086 ( -1.861 -0.235 0.000) 1.876 1.335 ( -3.204 4.383 0.000) 5.429 1.575 ( 2.163 3.108 0.000) 3.786 1.908 ( -0.901 2.283 0.000) 2.455 2.029 ( -2.745 4.426 0.000) 5.209 2.313 ( -4.886 -2.372 0.000) 5.432 2.635 ( 0.112 -0.523 -0.000) 0.535 3.520 ( 5.010 -3.212 -0.000) 5.951 4.368 ( -0.735 0.803 0.000) 1.088 4.451 ( 1.719 -4.910 -0.000) 5.202 4.569 ( -1.680 1.135 0.000) 2.027 4.960 ( 1.833 -1.031 -0.000) 2.103 5.350 ( 2.664 1.675 -0.000) 3.147 5.678 ( 0.484 -2.751 -0.000) 2.793 6.354 ( -0.997 1.714 0.000) 1.983 6.902 ( -0.304 1.289 0.000) 1.324 7.089 ( -1.559 -0.228 0.000) 1.576 7.392 ( -4.627 2.500 0.000) 5.259 7.485 ( -0.555 1.996 0.000) 2.071 7.730 ( 2.937 -2.091 -0.000) 3.605======================= Grid point 143 (92/126) =======================q-point: ( 0.17 -0.17 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.016 ( -2.196 1.206 0.000) 2.505 1.206 ( 4.186 4.877 0.000) 6.427 1.333 ( -4.291 1.993 0.000) 4.731 1.641 ( 0.480 -0.025 -0.000) 0.481 1.903 ( -2.120 -1.485 0.000) 2.589 2.055 ( -5.334 7.036 0.000) 8.829 2.281 ( 0.420 3.442 0.000) 3.467 2.639 ( 0.980 0.604 -0.000) 1.151 3.512 ( 2.367 -4.778 -0.000) 5.332 4.324 ( 0.366 -2.243 -0.000) 2.272 4.421 ( -1.386 -3.416 -0.000) 3.686 4.512 ( -2.275 1.372 0.000) 2.657 5.040 ( 5.318 0.745 -0.000) 5.370 5.411 ( 0.695 0.115 -0.000) 0.704 5.612 ( 0.118 -3.290 -0.000) 3.292 6.320 ( -3.493 -0.573 0.000) 3.539 6.956 ( -0.621 3.930 0.000) 3.979 7.081 ( 2.422 -0.528 -0.000) 2.478 7.371 ( -3.332 3.084 0.000) 4.540 7.499 ( -1.340 0.411 0.000) 1.401 7.716 ( 1.003 -2.158 -0.000) 2.380======================= Grid point 144 (93/126) =======================q-point: ( 0.17 -0.17 -0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( -2.070 1.141 0.000) 2.364 1.210 ( -8.169 -1.765 0.000) 8.358 1.360 ( 2.770 2.112 -0.000) 3.484 1.550 ( -3.444 -5.199 -0.000) 6.236 1.837 ( -2.395 -0.377 0.000) 2.425 2.030 ( -11.482 4.394 0.000) 12.294 2.383 ( 3.486 3.090 -0.000) 4.659 2.723 ( 1.778 4.310 0.000) 4.663 3.458 ( 1.954 -4.036 -0.000) 4.484 4.249 ( -5.617 -3.787 0.000) 6.774 4.353 ( 2.979 0.944 -0.000) 3.125 4.562 ( 2.136 2.445 0.000) 3.247 5.140 ( 4.738 -1.631 -0.000) 5.010 5.368 ( -2.444 -1.353 0.000) 2.794 5.606 ( 3.155 -0.782 -0.000) 3.251 6.226 ( -3.763 -0.980 0.000) 3.889 6.993 ( -1.963 2.485 0.000) 3.167 7.135 ( 1.311 0.062 -0.000) 1.313 7.389 ( 0.349 2.267 0.000) 2.294 7.446 ( -1.744 -1.753 -0.000) 2.473 7.711 ( 0.131 0.080 -0.000) 0.153======================= Grid point 148 (94/126) =======================q-point: ( 0.38 -0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.019 ( 0.069 0.956 -3.050) 3.197 1.324 ( 0.519 1.706 0.327) 1.814 1.357 ( -0.307 -0.331 1.937) 1.989 1.577 ( -1.804 3.473 -1.054) 4.053 1.803 ( -1.471 -1.074 0.250) 1.838 2.271 ( 0.445 5.864 -1.422) 6.050 2.440 ( 1.427 0.220 3.746) 4.014 2.734 ( 2.248 -2.745 -1.274) 3.770 3.309 ( -2.057 -4.023 -0.317) 4.530 4.310 ( 0.091 -0.440 -1.527) 1.592 4.346 ( 1.529 3.269 0.938) 3.729 4.547 ( 0.640 -0.445 -0.829) 1.138 5.012 ( -1.362 -4.171 0.937) 4.487 5.366 ( -1.615 0.931 -0.523) 1.936 5.599 ( 1.324 -0.417 1.533) 2.068 6.286 ( -0.350 4.337 -1.210) 4.516 7.006 ( -1.634 -1.654 0.141) 2.329 7.121 ( 2.105 -1.248 -0.067) 2.448 7.440 ( -0.632 1.185 -0.590) 1.466 7.489 ( 1.668 3.854 0.995) 4.316 7.671 ( -1.263 -1.267 -1.439) 2.296======================= Grid point 149 (95/126) =======================q-point: (-0.62 -0.18 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( -0.863 1.960 -5.648) 6.041 1.264 ( -4.080 -4.098 -1.392) 5.948 1.359 ( 0.959 -0.257 0.136) 1.002 1.571 ( -2.601 2.549 -2.334) 4.326 1.830 ( 2.692 1.686 0.815) 3.279 2.282 ( -4.776 0.940 -2.058) 5.285 2.416 ( -2.468 -1.116 3.073) 4.097 2.711 ( -0.512 -1.683 -1.105) 2.077 3.266 ( 5.849 -4.076 2.565) 7.576 4.277 ( 3.062 -4.669 -2.545) 6.136 4.460 ( -0.823 4.557 -0.367) 4.645 4.564 ( 0.563 0.943 0.824) 1.373 4.932 ( 0.290 -2.581 2.563) 3.649 5.343 ( -1.952 1.003 -0.818) 2.342 5.639 ( 1.867 0.669 1.389) 2.421 6.371 ( -0.626 4.809 -1.797) 5.172 6.923 ( -1.397 -2.498 0.124) 2.865 7.133 ( 1.175 -1.807 0.157) 2.161 7.451 ( 0.227 1.108 -0.853) 1.416 7.576 ( -3.165 2.023 -1.854) 4.189 7.638 ( 1.172 1.706 0.637) 2.165======================= Grid point 150 (96/126) =======================q-point: (-0.62 -0.18 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.078 ( -0.706 2.060 -5.220) 5.656 1.105 ( -2.237 -0.366 -3.420) 4.103 1.383 ( 1.770 -0.763 -1.120) 2.229 1.607 ( 0.048 2.920 -1.000) 3.087 1.896 ( 0.723 -0.179 -4.362) 4.425 2.197 ( -3.495 1.249 -2.259) 4.345 2.374 ( -1.666 2.490 4.289) 5.232 2.657 ( -1.126 -1.846 2.881) 3.602 3.319 ( 7.264 -5.209 1.975) 9.154 4.252 ( 3.536 -4.704 -2.658) 6.457 4.461 ( -3.482 1.737 1.302) 4.103 4.603 ( 0.260 0.906 -0.164) 0.957 4.916 ( 1.359 -1.083 2.611) 3.136 5.349 ( -0.087 1.528 -1.833) 2.388 5.666 ( -0.336 -0.209 2.047) 2.085 6.422 ( -2.604 3.071 -1.777) 4.401 6.898 ( 1.650 0.375 -0.201) 1.704 7.086 ( -0.301 -3.269 0.461) 3.315 7.495 ( -0.948 1.743 -2.103) 2.891 7.528 ( -0.902 1.097 -0.536) 1.518 7.688 ( -1.421 1.497 0.084) 2.066======================= Grid point 151 (97/126) =======================q-point: (-0.62 -0.18 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.039 ( -1.923 0.632 -5.153) 5.536 1.226 ( 3.932 4.289 0.220) 5.823 1.385 ( 0.035 -0.958 -0.844) 1.277 1.646 ( -1.211 0.942 -1.342) 2.038 1.835 ( -0.567 -3.555 -4.003) 5.384 2.244 ( -0.705 5.854 -2.097) 6.258 2.437 ( -1.720 4.428 4.070) 6.255 2.627 ( 2.188 -0.274 2.366) 3.235 3.321 ( 4.804 -6.273 0.778) 7.939 4.243 ( 3.254 -2.033 -2.087) 4.368 4.430 ( -3.216 1.178 1.112) 3.601 4.579 ( -2.718 -0.496 0.075) 2.764 4.947 ( 3.651 -0.595 1.658) 4.054 5.381 ( 0.601 0.562 -1.887) 2.059 5.620 ( -1.969 -1.213 2.294) 3.257 6.382 ( -4.555 0.290 -1.855) 4.927 6.987 ( 3.857 1.161 -0.264) 4.037 7.036 ( 0.366 -0.207 0.640) 0.766 7.467 ( -1.301 -0.128 -1.008) 1.651 7.560 ( -4.039 2.466 0.020) 4.732 7.660 ( 0.441 -0.996 -1.066) 1.524======================= Grid point 157 (98/126) =======================q-point: (-0.41 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.915 ( -0.275 0.272 -10.607) 10.614 1.169 ( 0.656 -6.702 -4.201) 7.937 1.301 ( -0.837 -3.387 -0.272) 3.499 1.575 ( -1.557 2.211 -5.673) 6.284 1.754 ( 2.258 -2.808 -3.006) 4.693 2.107 ( -0.433 -7.411 -12.615) 14.637 2.559 ( 0.312 2.099 2.716) 3.447 2.662 ( -0.051 -1.296 5.662) 5.809 3.259 ( -0.374 -1.893 6.711) 6.983 4.140 ( 0.250 -1.016 -1.473) 1.807 4.538 ( 0.487 2.894 0.245) 2.945 4.612 ( -0.586 0.701 1.583) 1.827 4.974 ( 0.253 -0.114 5.310) 5.318 5.338 ( -0.143 -0.870 -1.624) 1.848 5.697 ( -0.098 3.556 1.214) 3.759 6.428 ( -0.158 5.974 -4.608) 7.546 6.907 ( -1.753 -2.842 0.230) 3.346 7.034 ( 2.454 -3.767 0.838) 4.573 7.430 ( -0.501 0.055 -2.717) 2.763 7.539 ( -0.383 -3.379 -2.394) 4.158 7.751 ( 0.325 7.061 0.325) 7.076======================= Grid point 158 (99/126) =======================q-point: (-0.41 -0.19 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.971 ( 1.051 0.846 -9.763) 9.856 0.993 ( 0.360 -2.268 -8.381) 8.690 1.285 ( 2.597 -2.242 -0.426) 3.457 1.613 ( -0.340 2.477 -4.639) 5.270 1.716 ( 0.445 -3.328 -7.485) 8.204 2.014 ( 5.307 -4.781 -13.604) 15.365 2.573 ( -2.409 1.952 6.192) 6.925 2.658 ( 1.544 -1.243 4.312) 4.746 3.244 ( 2.429 -2.203 7.805) 8.466 4.138 ( 0.025 -0.141 -0.522) 0.541 4.572 ( -1.667 0.945 1.109) 2.214 4.603 ( 0.693 0.029 0.873) 1.115 4.980 ( -0.418 0.320 6.132) 6.155 5.325 ( 0.165 -0.132 -1.800) 1.812 5.747 ( -2.284 2.369 1.064) 3.459 6.506 ( -4.559 4.613 -4.360) 7.815 6.862 ( 1.546 -0.041 -0.293) 1.574 6.993 ( 3.052 -4.998 1.374) 6.015 7.445 ( 0.670 -0.009 -4.074) 4.128 7.482 ( 1.643 -1.744 -2.526) 3.482 7.831 ( -4.312 4.149 0.443) 6.000======================= Grid point 166 (100/126) =======================q-point: (-0.20 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.726 ( 0.000 0.000 -15.033) 15.033 0.726 ( 0.000 0.000 -15.033) 15.033 1.019 ( 0.000 0.000 -20.961) 20.961 1.556 ( 0.000 0.000 -4.605) 4.605 1.556 ( 0.000 0.000 -4.605) 4.605 1.657 ( 0.000 0.000 -4.571) 4.571 2.732 ( -0.000 -0.000 4.872) 4.872 2.732 ( -0.000 -0.000 4.872) 4.872 3.361 ( -0.000 -0.000 8.342) 8.342 4.129 ( 0.000 0.000 -2.534) 2.534 4.608 ( -0.000 -0.000 0.992) 0.992 4.608 ( -0.000 -0.000 0.992) 0.992 5.147 ( -0.000 -0.000 8.616) 8.616 5.293 ( 0.000 0.000 -0.977) 0.977 5.829 ( -0.000 -0.000 0.255) 0.255 6.624 ( 0.000 0.000 -2.418) 2.418 6.837 ( 0.000 0.000 -0.542) 0.542 6.837 ( 0.000 0.000 -0.542) 0.542 7.354 ( 0.000 0.000 -4.082) 4.082 7.354 ( 0.000 0.000 -4.082) 4.082 7.952 ( -0.000 -0.000 1.074) 1.074======================= Grid point 170 (101/126) =======================q-point: (-0.20 -0.20 0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.084 ( 0.056 0.700 -1.402) 1.568 1.135 ( -1.110 -0.537 -0.407) 1.298 1.184 ( -0.395 -2.058 -1.171) 2.401 1.606 ( 0.333 0.226 -1.841) 1.884 1.740 ( 0.463 -0.335 3.749) 3.792 2.033 ( 0.416 1.311 -5.410) 5.583 2.337 ( -2.764 -2.000 -0.964) 3.546 2.474 ( -1.167 -1.560 5.029) 5.394 3.673 ( 1.370 1.228 -0.898) 2.047 4.370 ( 2.242 1.247 0.322) 2.586 4.472 ( -1.454 -0.485 -0.257) 1.554 4.537 ( 1.047 1.631 -0.328) 1.966 4.988 ( -1.705 -1.794 1.121) 2.717 5.368 ( 1.548 0.770 0.735) 1.878 5.773 ( 0.250 0.646 -0.438) 0.819 6.327 ( 0.781 0.667 -0.564) 1.171 6.842 ( -1.123 -1.004 -0.367) 1.551 7.069 ( -0.238 -0.579 0.396) 0.740 7.278 ( -1.706 -1.098 0.039) 2.029 7.434 ( -0.133 -0.332 0.175) 0.398 7.826 ( 1.595 1.484 -0.210) 2.189======================= Grid point 184 (102/126) =======================q-point: ( 0.22 -0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 0.904 1.750 0.000) 1.970 1.186 ( -0.780 9.098 0.000) 9.131 1.379 ( -0.064 -1.553 -0.000) 1.554 1.478 ( -1.642 5.329 0.000) 5.576 1.809 ( -2.389 0.979 0.000) 2.582 2.085 ( 0.822 12.540 0.000) 12.567 2.438 ( 2.448 -2.581 -0.000) 3.557 2.785 ( 1.175 -1.424 -0.000) 1.846 3.400 ( -1.225 -3.774 -0.000) 3.968 4.194 ( -1.635 6.102 0.000) 6.317 4.387 ( 2.217 -2.413 -0.000) 3.276 4.607 ( 2.154 -3.640 -0.000) 4.230 5.093 ( -2.605 -3.824 -0.000) 4.627 5.344 ( -1.214 1.411 0.000) 1.862 5.613 ( 1.466 -2.595 -0.000) 2.980 6.214 ( -0.210 3.705 0.000) 3.710 7.017 ( -0.032 0.576 0.000) 0.577 7.128 ( -0.866 0.904 0.000) 1.252 7.416 ( -0.021 0.583 0.000) 0.583 7.443 ( 2.349 0.451 -0.000) 2.392 7.701 ( -1.408 -0.369 0.000) 1.455======================= Grid point 185 (103/126) =======================q-point: ( 0.22 -0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( -0.187 1.254 0.000) 1.268 1.307 ( 0.071 4.702 0.000) 4.703 1.331 ( -2.279 -1.719 0.000) 2.855 1.541 ( -3.452 2.588 0.000) 4.315 1.783 ( 1.449 0.988 -0.000) 1.754 2.206 ( -6.360 5.468 0.000) 8.388 2.445 ( 1.252 -1.771 -0.000) 2.169 2.748 ( -3.229 -0.430 0.000) 3.258 3.337 ( 4.774 -4.712 -0.000) 6.708 4.309 ( -0.081 5.326 0.000) 5.326 4.413 ( 3.912 -0.676 -0.000) 3.970 4.571 ( 0.515 -2.488 -0.000) 2.541 4.982 ( -0.019 -4.333 -0.000) 4.334 5.326 ( -2.443 0.990 0.000) 2.636 5.629 ( 2.836 -0.869 -0.000) 2.966 6.295 ( 0.057 4.466 0.000) 4.466 6.969 ( -1.844 -2.249 -0.000) 2.908 7.139 ( -0.537 1.080 0.000) 1.206 7.438 ( -0.004 0.903 0.000) 0.903 7.519 ( 1.417 2.674 0.000) 3.026 7.648 ( -1.716 -0.808 0.000) 1.897======================= Grid point 186 (104/126) =======================q-point: (-0.78 -0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( -0.966 2.511 0.000) 2.691 1.183 ( -5.851 -3.106 0.000) 6.624 1.378 ( -0.627 2.595 0.000) 2.670 1.545 ( -0.098 3.748 0.000) 3.750 1.886 ( 3.068 2.806 -0.000) 4.158 2.129 ( -7.370 3.255 0.000) 8.057 2.391 ( -2.254 -2.952 -0.000) 3.714 2.658 ( -2.902 -1.202 0.000) 3.141 3.394 ( 7.836 -3.875 -0.000) 8.742 4.364 ( 2.230 -0.583 -0.000) 2.305 4.437 ( -1.174 -2.616 -0.000) 2.868 4.572 ( 0.922 1.980 0.000) 2.184 4.930 ( 1.434 -2.739 -0.000) 3.092 5.326 ( -0.301 2.320 0.000) 2.339 5.658 ( 1.513 -1.205 -0.000) 1.934 6.371 ( -0.829 3.583 0.000) 3.678 6.906 ( -0.355 -1.010 -0.000) 1.071 7.126 ( -1.554 -0.776 0.000) 1.737 7.458 ( -1.048 2.294 0.000) 2.522 7.518 ( -3.682 1.544 0.000) 3.993 7.671 ( 2.756 0.059 -0.000) 2.757======================= Grid point 188 (105/126) =======================q-point: ( 0.22 0.78 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( -3.524 0.916 0.000) 3.641 1.142 ( 2.115 3.982 0.000) 4.509 1.395 ( -1.896 1.635 0.000) 2.504 1.624 ( 1.065 1.849 0.000) 2.134 1.935 ( -1.420 -0.438 0.000) 1.486 2.133 ( -2.679 6.226 0.000) 6.778 2.305 ( -2.702 2.450 0.000) 3.647 2.616 ( 1.028 -1.276 -0.000) 1.639 3.437 ( 5.429 -5.409 -0.000) 7.664 4.332 ( 0.092 -4.388 -0.000) 4.389 4.402 ( 0.665 0.407 -0.000) 0.779 4.581 ( -3.034 0.206 0.000) 3.041 4.947 ( 4.017 -0.591 -0.000) 4.060 5.385 ( 1.400 1.588 0.000) 2.117 5.626 ( -1.052 -2.386 -0.000) 2.608 6.383 ( -3.006 1.190 0.000) 3.233 6.940 ( 2.089 2.599 0.000) 3.334 7.066 ( -0.734 -2.011 -0.000) 2.140 7.450 ( -4.263 2.785 0.000) 5.092 7.523 ( -0.948 1.813 0.000) 2.046 7.690 ( 1.280 -1.681 -0.000) 2.113======================= Grid point 190 (106/126) =======================q-point: ( 0.22 -0.22 -0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( -2.114 0.890 0.000) 2.294 1.287 ( 3.113 3.239 0.000) 4.492 1.348 ( -4.332 -0.239 0.000) 4.339 1.614 ( -2.870 -2.093 0.000) 3.552 1.860 ( -0.471 -2.763 -0.000) 2.803 2.207 ( -6.172 7.482 0.000) 9.699 2.350 ( -0.252 2.939 0.000) 2.950 2.674 ( 3.246 3.216 -0.000) 4.570 3.406 ( 3.555 -5.801 -0.000) 6.804 4.302 ( 1.121 0.360 -0.000) 1.177 4.361 ( -3.839 -2.615 0.000) 4.645 4.537 ( -0.294 1.145 0.000) 1.183 5.035 ( 5.778 -1.186 -0.000) 5.898 5.403 ( -0.843 -1.047 -0.000) 1.345 5.571 ( 0.207 -0.705 -0.000) 0.735 6.308 ( -4.588 -0.590 0.000) 4.626 7.020 ( -0.915 1.388 0.000) 1.663 7.076 ( 4.267 1.062 -0.000) 4.397 7.427 ( -3.423 2.606 0.000) 4.302 7.483 ( -2.460 -1.759 0.000) 3.024 7.697 ( 1.246 -0.200 -0.000) 1.262======================= Grid point 195 (107/126) =======================q-point: (-0.57 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.048 ( 0.070 2.032 -5.655) 6.010 1.287 ( 1.602 -3.321 0.226) 3.694 1.360 ( -1.197 -1.643 0.464) 2.085 1.636 ( -2.747 2.922 -4.568) 6.078 1.792 ( 0.214 0.172 0.461) 0.536 2.320 ( 1.177 -0.495 -3.486) 3.713 2.466 ( -1.758 2.156 5.014) 5.734 2.668 ( 4.143 -4.015 -1.200) 5.892 3.228 ( -2.239 -4.370 2.375) 5.455 4.234 ( 1.043 -4.420 -2.070) 4.991 4.455 ( 1.112 5.052 0.576) 5.205 4.566 ( -0.637 1.820 0.182) 1.937 4.935 ( -0.535 -3.336 2.440) 4.167 5.376 ( -1.109 0.019 -1.156) 1.602 5.613 ( 0.617 1.953 1.556) 2.572 6.381 ( -0.347 5.364 -2.064) 5.757 6.959 ( -2.235 -2.934 0.256) 3.697 7.086 ( 3.315 -2.422 0.153) 4.109 7.455 ( -0.660 0.745 -0.982) 1.398 7.597 ( 1.109 5.891 0.059) 5.994 7.639 ( -1.200 -1.211 -1.237) 2.106======================= Grid point 196 (108/126) =======================q-point: (-0.57 -0.23 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.076 ( -0.267 0.932 -5.385) 5.472 1.179 ( -3.386 -3.721 -3.063) 5.890 1.330 ( 3.067 -2.487 -0.218) 3.955 1.635 ( -2.957 3.973 -4.567) 6.737 1.858 ( 2.950 0.926 -2.356) 3.887 2.262 ( -2.559 -1.953 -5.991) 6.801 2.422 ( -3.521 1.260 6.078) 7.137 2.661 ( 1.477 -3.439 0.365) 3.761 3.184 ( 5.583 -4.335 4.717) 8.498 4.189 ( 2.594 -3.892 -1.391) 4.880 4.527 ( -2.639 2.190 0.250) 3.438 4.584 ( 1.115 0.880 0.780) 1.620 4.898 ( 0.509 -0.848 3.005) 3.164 5.358 ( -0.662 0.378 -1.506) 1.688 5.670 ( -0.192 2.449 1.478) 2.866 6.469 ( -2.064 5.180 -2.137) 5.972 6.881 ( -0.113 -1.595 -0.020) 1.599 7.071 ( 1.940 -4.397 0.523) 4.834 7.481 ( 1.011 1.868 -1.870) 2.830 7.562 ( -1.769 -1.942 -1.740) 3.151 7.725 ( -1.792 5.512 0.381) 5.808======================= Grid point 197 (109/126) =======================q-point: (-0.57 -0.23 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.075 ( -0.715 0.028 -5.188) 5.237 1.161 ( 2.123 3.248 -2.447) 4.588 1.345 ( 3.565 -2.764 -0.513) 4.540 1.670 ( -1.651 3.379 -2.915) 4.758 1.855 ( -0.899 -3.705 -6.311) 7.374 2.244 ( 0.365 3.149 -3.959) 5.072 2.449 ( 0.177 4.944 3.041) 5.807 2.603 ( 0.478 -3.493 4.453) 5.680 3.213 ( 6.081 -5.258 3.445) 8.746 4.180 ( 3.022 -2.459 -1.215) 4.081 4.496 ( -3.374 1.834 1.186) 4.019 4.609 ( -0.126 -0.293 -0.072) 0.327 4.901 ( 1.138 -0.519 2.871) 3.131 5.368 ( 0.614 0.456 -1.861) 2.011 5.668 ( -2.874 0.309 1.726) 3.367 6.473 ( -4.805 2.005 -2.138) 5.628 6.915 ( 3.284 0.921 -0.084) 3.412 7.021 ( 1.536 -2.648 0.568) 3.113 7.492 ( -1.367 -1.058 -1.875) 2.551 7.565 ( 2.254 1.823 -1.413) 3.225 7.723 ( -5.528 1.737 0.116) 5.795======================= Grid point 204 (110/126) =======================q-point: (-0.36 -0.24 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.931 ( -0.168 0.880 -10.197) 10.236 1.023 ( 0.181 -7.326 -6.385) 9.720 1.257 ( -0.114 -1.106 -2.351) 2.601 1.628 ( -1.119 3.159 -7.171) 7.916 1.699 ( 1.421 -2.482 -6.272) 6.894 1.955 ( -0.236 -7.381 -16.080) 17.695 2.602 ( 0.385 2.015 5.445) 5.819 2.637 ( -0.341 -1.176 6.331) 6.448 3.219 ( -0.065 -1.950 8.494) 8.715 4.139 ( 0.027 0.515 0.130) 0.532 4.578 ( 0.213 1.278 0.658) 1.453 4.604 ( -0.203 -1.060 1.367) 1.741 4.985 ( 0.015 0.862 6.494) 6.551 5.324 ( -0.000 -0.489 -1.748) 1.816 5.773 ( -0.026 3.699 1.028) 3.840 6.559 ( 0.012 7.401 -4.060) 8.442 6.861 ( -0.976 -1.745 -0.031) 2.000 6.938 ( 1.080 -6.045 1.088) 6.236 7.434 ( -0.242 0.263 -4.082) 4.098 7.471 ( 0.080 -3.117 -3.649) 4.800 7.874 ( 0.043 5.104 0.836) 5.172======================= Grid point 231 (111/126) =======================q-point: ( 0.28 -0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 0.437 1.998 0.000) 2.045 1.318 ( -0.608 3.705 0.000) 3.755 1.342 ( 0.410 -1.618 -0.000) 1.669 1.583 ( -1.149 5.372 0.000) 5.494 1.801 ( -2.833 -1.297 0.000) 3.116 2.284 ( -0.711 7.778 0.000) 7.810 2.402 ( 2.914 -1.549 -0.000) 3.300 2.747 ( 3.130 -2.497 -0.000) 4.004 3.313 ( -2.628 -5.098 -0.000) 5.736 4.322 ( -1.252 4.289 0.000) 4.468 4.340 ( 3.171 -0.517 -0.000) 3.213 4.557 ( 0.893 -1.156 -0.000) 1.461 5.003 ( -1.794 -5.129 -0.000) 5.434 5.372 ( -2.089 1.293 0.000) 2.457 5.583 ( 1.740 -0.491 -0.000) 1.808 6.298 ( -0.372 4.893 0.000) 4.907 7.005 ( -1.742 -1.749 -0.000) 2.469 7.122 ( 2.229 -1.367 -0.000) 2.615 7.447 ( -1.035 1.122 0.000) 1.526 7.477 ( 2.174 4.484 0.000) 4.983 7.686 ( -1.349 -1.284 0.000) 1.863======================= Grid point 232 (112/126) =======================q-point: (-0.72 -0.28 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.098 ( -0.990 2.791 0.000) 2.961 1.272 ( -2.854 -3.832 -0.000) 4.778 1.360 ( 1.627 0.433 -0.000) 1.684 1.602 ( -5.269 4.004 0.000) 6.618 1.815 ( 3.706 2.474 -0.000) 4.456 2.281 ( -7.524 2.626 0.000) 7.969 2.400 ( 0.872 -2.733 -0.000) 2.869 2.724 ( -2.273 -2.213 0.000) 3.172 3.241 ( 6.551 -5.172 -0.000) 8.347 4.303 ( 3.331 -4.632 -0.000) 5.705 4.464 ( -0.548 4.468 0.000) 4.502 4.554 ( 0.309 0.488 0.000) 0.578 4.908 ( 0.546 -2.993 -0.000) 3.043 5.352 ( -1.973 1.492 0.000) 2.474 5.625 ( 1.751 0.525 -0.000) 1.828 6.388 ( -0.859 5.073 0.000) 5.145 6.921 ( -1.294 -2.439 -0.000) 2.761 7.131 ( 1.163 -1.978 -0.000) 2.295 7.459 ( 0.156 1.565 0.000) 1.572 7.593 ( -2.902 3.043 0.000) 4.205 7.633 ( 0.877 0.779 -0.000) 1.173======================= Grid point 234 (113/126) =======================q-point: ( 0.28 0.72 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.104 ( -0.061 0.076 0.000) 0.098 1.164 ( -3.371 1.144 0.000) 3.560 1.396 ( 1.985 -0.787 -0.000) 2.135 1.621 ( -1.521 4.044 0.000) 4.320 1.938 ( 1.726 1.789 0.000) 2.486 2.198 ( -4.941 3.800 0.000) 6.233 2.354 ( -1.480 0.257 0.000) 1.502 2.618 ( -1.564 -2.938 -0.000) 3.328 3.301 ( 8.360 -5.651 -0.000) 10.091 4.279 ( 4.146 -5.532 -0.000) 6.913 4.447 ( -3.988 1.765 0.000) 4.362 4.605 ( 0.517 1.051 0.000) 1.172 4.891 ( 1.749 -1.323 -0.000) 2.193 5.369 ( 0.156 1.800 0.000) 1.807 5.643 ( -0.710 -0.226 0.000) 0.745 6.438 ( -2.783 3.270 0.000) 4.294 6.899 ( 1.697 0.393 -0.000) 1.742 7.082 ( -0.297 -3.383 -0.000) 3.396 7.517 ( -0.921 2.794 0.000) 2.942 7.532 ( -1.502 0.307 0.000) 1.533 7.687 ( -1.224 1.606 0.000) 2.019======================= Grid point 236 (114/126) =======================q-point: ( 0.28 0.72 -0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.095 ( -3.382 0.987 0.000) 3.523 1.218 ( 3.547 3.726 0.000) 5.144 1.396 ( -0.095 -1.451 -0.000) 1.454 1.657 ( -1.789 1.830 0.000) 2.559 1.879 ( -1.912 -4.797 -0.000) 5.164 2.263 ( -0.487 6.446 0.000) 6.464 2.393 ( -3.235 4.663 0.000) 5.675 2.602 ( 3.937 0.886 -0.000) 4.036 3.315 ( 5.853 -6.792 -0.000) 8.966 4.263 ( 3.068 -2.195 -0.000) 3.772 4.420 ( -2.892 1.306 0.000) 3.173 4.579 ( -2.901 -0.433 0.000) 2.933 4.931 ( 4.522 -1.029 -0.000) 4.637 5.403 ( 0.587 0.115 -0.000) 0.598 5.594 ( -2.267 -0.742 0.000) 2.385 6.399 ( -4.791 0.494 0.000) 4.816 6.990 ( 4.283 0.825 -0.000) 4.361 7.030 ( 0.004 0.088 0.000) 0.088 7.477 ( -1.752 -0.057 0.000) 1.753 7.560 ( -4.469 2.041 0.000) 4.913 7.670 ( 0.794 -0.547 -0.000) 0.964======================= Grid point 243 (115/126) =======================q-point: (-0.51 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.080 ( 0.141 0.587 -6.719) 6.746 1.207 ( 0.986 -5.041 -0.209) 5.141 1.300 ( -0.918 -3.317 0.109) 3.444 1.701 ( -2.080 3.875 -7.090) 8.344 1.805 ( 0.902 0.887 -2.092) 2.445 2.284 ( 0.445 -2.620 -5.532) 6.138 2.500 ( -3.304 1.020 4.529) 5.698 2.587 ( 4.877 -3.971 0.382) 6.301 3.141 ( -1.354 -4.507 5.560) 7.284 4.159 ( 0.327 -3.072 -0.605) 3.148 4.531 ( 1.602 2.808 0.447) 3.264 4.592 ( -1.358 0.431 0.620) 1.554 4.895 ( -0.098 -0.802 3.020) 3.126 5.369 ( -0.342 -0.655 -1.490) 1.663 5.672 ( 0.060 3.907 1.318) 4.124 6.492 ( -0.140 6.055 -2.318) 6.485 6.902 ( -1.765 -2.683 0.216) 3.219 7.022 ( 2.381 -4.194 0.436) 4.843 7.475 ( -0.424 1.304 -1.891) 2.336 7.582 ( -0.134 -2.726 -1.926) 3.341 7.743 ( 0.101 6.907 0.369) 6.918======================= Grid point 244 (116/126) =======================q-point: (-0.51 -0.29 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 406Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.061 ( 0.817 -1.238 -2.575) 2.972 1.135 ( 2.055 -1.986 -4.632) 5.443 1.282 ( 2.055 -1.826 0.381) 2.775 1.719 ( -3.333 4.416 -6.083) 8.223 1.853 ( 1.233 -1.556 -6.325) 6.629 2.237 ( 0.274 -0.449 -9.322) 9.337 2.457 ( -1.517 2.570 5.592) 6.339 2.585 ( 1.914 -4.154 2.905) 5.418 3.104 ( 4.501 -3.610 6.761) 8.888 4.134 ( 1.621 -1.778 0.689) 2.503 4.552 ( -2.249 0.793 0.855) 2.533 4.593 ( 1.264 0.026 0.301) 1.300 4.893 ( -0.026 0.071 3.119) 3.120 5.359 ( 0.347 -0.183 -1.591) 1.639 5.723 ( -2.489 2.506 1.298) 3.763 6.565 ( -4.316 4.326 -2.054) 6.447 6.865 ( 1.696 -0.081 -0.083) 1.699 6.975 ( 2.991 -4.929 0.647) 5.801 7.512 ( 0.360 0.448 -2.822) 2.880 7.527 ( 0.329 -0.777 -1.970) 2.143 7.819 ( -3.802 3.732 0.589) 5.360======================= Grid point 252 (117/126) =======================q-point: (-0.30 -0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.939 ( 0.000 0.000 -7.981) 7.981 0.939 ( 0.000 0.000 -7.981) 7.981 1.250 ( 0.000 0.000 -4.264) 4.264 1.673 ( 0.000 0.000 -7.785) 7.785 1.673 ( 0.000 0.000 -7.785) 7.785 1.867 ( 0.000 0.000 -17.658) 17.658 2.624 ( -0.000 -0.000 6.507) 6.507 2.624 ( -0.000 -0.000 6.507) 6.507 3.197 ( -0.000 -0.000 9.193) 9.193 4.146 ( -0.000 -0.000 0.836) 0.836 4.590 ( -0.000 -0.000 0.895) 0.895 4.590 ( -0.000 -0.000 0.895) 0.895 4.995 ( -0.000 -0.000 7.088) 7.088 5.319 ( 0.000 0.000 -1.685) 1.685 5.814 ( -0.000 -0.000 1.285) 1.285 6.668 ( 0.000 0.000 -2.182) 2.182 6.844 ( 0.000 0.000 -0.154) 0.154 6.844 ( 0.000 0.000 -0.154) 0.154 7.437 ( 0.000 0.000 -4.634) 4.634 7.437 ( 0.000 0.000 -4.634) 4.634 7.928 ( -0.000 -0.000 1.433) 1.433======================= Grid point 279 (118/126) =======================q-point: (-0.67 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 0.143 3.400 0.000) 3.403 1.280 ( 2.230 -3.618 -0.000) 4.250 1.356 ( -1.824 -1.069 0.000) 2.114 1.686 ( -0.550 5.320 0.000) 5.349 1.784 ( -2.892 0.224 0.000) 2.900 2.359 ( 3.203 -1.550 -0.000) 3.558 2.400 ( -3.686 3.112 0.000) 4.825 2.686 ( 5.819 -3.750 -0.000) 6.922 3.205 ( -3.199 -6.070 -0.000) 6.861 4.255 ( 1.251 -4.699 -0.000) 4.863 4.449 ( 1.518 5.176 0.000) 5.393 4.565 ( -0.922 1.483 0.000) 1.746 4.912 ( -0.783 -3.820 -0.000) 3.899 5.388 ( -1.487 0.310 0.000) 1.519 5.597 ( 0.943 2.009 0.000) 2.219 6.401 ( -0.358 5.608 0.000) 5.619 6.956 ( -2.236 -2.951 -0.000) 3.702 7.084 ( 3.350 -2.550 -0.000) 4.211 7.465 ( -0.712 1.105 0.000) 1.315 7.595 ( 1.393 6.478 0.000) 6.626 7.654 ( -1.434 -1.558 -0.000) 2.117======================= Grid point 281 (119/126) =======================q-point: (-0.67 -0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.122 ( -1.828 -1.330 0.000) 2.261 1.208 ( -0.839 -1.798 -0.000) 1.984 1.334 ( 3.613 -2.790 -0.000) 4.565 1.693 ( -5.532 5.074 0.000) 7.506 1.876 ( 4.113 3.446 -0.000) 5.365 2.317 ( -6.604 0.994 0.000) 6.679 2.356 ( 0.814 -0.805 -0.000) 1.145 2.660 ( -1.388 -4.302 -0.000) 4.520 3.136 ( 7.415 -5.608 -0.000) 9.297 4.203 ( 3.292 -4.966 -0.000) 5.958 4.524 ( -3.396 1.647 0.000) 3.774 4.576 ( 1.861 1.321 -0.000) 2.282 4.871 ( 0.562 -0.922 -0.000) 1.079 5.374 ( -0.490 0.569 0.000) 0.751 5.654 ( -0.458 2.503 0.000) 2.544 6.489 ( -2.219 5.217 0.000) 5.670 6.882 ( 0.019 -1.529 -0.000) 1.529 7.066 ( 1.942 -4.542 -0.000) 4.940 7.500 ( 0.974 2.379 0.000) 2.570 7.579 ( -2.042 -1.897 0.000) 2.788 7.722 ( -1.726 5.516 0.000) 5.780======================= Grid point 283 (120/126) =======================q-point: ( 0.33 0.67 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.120 ( 2.010 1.949 -0.000) 2.800 1.183 ( -0.817 0.507 0.000) 0.962 1.352 ( 4.072 -3.275 -0.000) 5.226 1.703 ( -3.382 4.352 0.000) 5.512 1.921 ( -1.565 -3.648 -0.000) 3.970 2.270 ( -1.145 3.424 0.000) 3.611 2.432 ( 0.175 7.321 0.000) 7.323 2.548 ( 0.577 -3.997 -0.000) 4.038 3.180 ( 7.858 -6.462 -0.000) 10.174 4.191 ( 3.927 -3.145 -0.000) 5.031 4.484 ( -3.465 2.065 0.000) 4.034 4.610 ( -0.009 -0.473 -0.000) 0.473 4.873 ( 1.373 -0.615 -0.000) 1.504 5.388 ( 0.783 0.220 -0.000) 0.813 5.649 ( -3.221 0.633 0.000) 3.282 6.493 ( -4.828 2.154 0.000) 5.287 6.916 ( 3.274 0.745 -0.000) 3.358 7.015 ( 1.587 -2.586 -0.000) 3.034 7.510 ( -1.817 -1.133 0.000) 2.141 7.579 ( 1.816 2.235 0.000) 2.880 7.722 ( -5.197 1.629 0.000) 5.447======================= Grid point 292 (121/126) =======================q-point: (-0.46 -0.34 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 405Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( 0.361 -2.015 -4.193) 4.666 1.096 ( -0.312 -5.519 -1.949) 5.861 1.266 ( -0.014 -0.407 0.499) 0.644 1.779 ( -0.770 3.684 -7.832) 8.690 1.818 ( 0.560 0.315 -5.737) 5.773 2.235 ( 0.001 -2.086 -12.053) 12.232 2.507 ( -2.828 -0.085 4.888) 5.648 2.526 ( 3.235 -2.181 3.907) 5.522 3.061 ( -0.279 -3.357 8.070) 8.744 4.118 ( 0.038 -1.272 1.694) 2.119 4.567 ( 0.842 1.063 0.477) 1.438 4.585 ( -0.792 -0.710 0.649) 1.246 4.894 ( -0.015 0.390 3.151) 3.175 5.356 ( -0.039 -0.555 -1.479) 1.580 5.750 ( -0.011 3.548 1.219) 3.752 6.614 ( 0.036 6.287 -1.920) 6.574 6.860 ( -0.991 -1.590 0.107) 1.877 6.925 ( 1.044 -5.589 0.438) 5.703 7.500 ( -0.152 1.102 -2.747) 2.964 7.533 ( 0.051 -2.037 -2.662) 3.353 7.858 ( 0.019 4.463 0.802) 4.535======================= Grid point 328 (122/126) =======================q-point: (-0.61 -0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.153 ( -0.181 0.369 0.000) 0.411 1.196 ( 1.488 -4.906 -0.000) 5.127 1.299 ( -1.035 -3.603 -0.000) 3.749 1.786 ( 3.215 4.739 0.000) 5.727 1.820 ( -5.154 3.166 0.000) 6.049 2.325 ( 2.140 -1.148 -0.000) 2.429 2.441 ( -5.567 1.054 0.000) 5.666 2.606 ( 7.157 -4.378 -0.000) 8.390 3.081 ( -2.364 -6.464 -0.000) 6.883 4.165 ( 0.412 -4.268 -0.000) 4.288 4.526 ( 2.136 2.810 0.000) 3.529 4.586 ( -1.934 0.300 0.000) 1.957 4.866 ( -0.089 -0.841 -0.000) 0.846 5.384 ( -0.488 -0.609 -0.000) 0.780 5.658 ( 0.158 4.042 0.000) 4.045 6.514 ( -0.138 6.015 0.000) 6.016 6.900 ( -1.727 -2.642 -0.000) 3.157 7.018 ( 2.334 -4.298 -0.000) 4.891 7.494 ( -0.396 1.792 0.000) 1.836 7.601 ( -0.054 -2.380 -0.000) 2.380 7.740 ( 0.016 6.711 0.000) 6.711======================= Grid point 330 (123/126) =======================q-point: ( 0.39 0.61 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 243Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.083 ( 0.713 -1.103 -0.000) 1.314 1.173 ( 2.870 -2.925 -0.000) 4.097 1.278 ( 2.414 -2.126 -0.000) 3.217 1.787 ( -4.975 4.463 0.000) 6.684 1.918 ( 1.854 0.096 -0.000) 1.856 2.321 ( -3.478 0.379 0.000) 3.498 2.401 ( 1.398 4.795 0.000) 4.995 2.563 ( -0.462 -5.441 -0.000) 5.460 3.030 ( 6.639 -4.949 -0.000) 8.280 4.125 ( 2.618 -2.825 -0.000) 3.852 4.544 ( -2.505 0.814 0.000) 2.634 4.590 ( 1.526 0.053 -0.000) 1.527 4.865 ( -0.052 0.055 0.000) 0.076 5.375 ( 0.505 -0.259 -0.000) 0.567 5.709 ( -2.631 2.604 0.000) 3.702 6.583 ( -4.223 4.228 0.000) 5.976 6.866 ( 1.744 -0.126 -0.000) 1.748 6.969 ( 2.946 -4.869 -0.000) 5.691 7.540 ( 0.669 0.850 0.000) 1.082 7.546 ( -0.559 -0.654 -0.000) 0.860 7.813 ( -3.607 3.567 0.000) 5.073======================= Grid point 342 (124/126) =======================q-point: (-0.40 -0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 126Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.035 ( 0.000 0.000 -2.871) 2.871 1.035 ( 0.000 0.000 -2.871) 2.871 1.264 ( -0.000 -0.000 0.820) 0.820 1.820 ( 0.000 0.000 -7.136) 7.136 1.820 ( 0.000 0.000 -7.136) 7.136 2.213 ( 0.000 0.000 -17.176) 17.176 2.505 ( -0.000 -0.000 5.778) 5.778 2.505 ( -0.000 -0.000 5.778) 5.778 3.026 ( -0.000 -0.000 8.970) 8.970 4.106 ( -0.000 -0.000 2.828) 2.828 4.577 ( -0.000 -0.000 0.506) 0.506 4.577 ( -0.000 -0.000 0.506) 0.506 4.899 ( -0.000 -0.000 3.202) 3.202 5.350 ( 0.000 0.000 -1.419) 1.419 5.788 ( -0.000 -0.000 1.305) 1.305 6.701 ( 0.000 0.000 -1.290) 1.290 6.844 ( -0.000 -0.000 0.048) 0.048 6.844 ( -0.000 -0.000 0.048) 0.048 7.512 ( 0.000 0.000 -3.083) 3.083 7.512 ( 0.000 0.000 -3.083) 3.083 7.903 ( -0.000 -0.000 1.084) 1.084======================= Grid point 380 (125/126) =======================q-point: (-0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 246Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.103 ( 2.408 -3.961 -0.000) 4.636 1.107 ( -2.342 -4.030 -0.000) 4.661 1.259 ( -0.025 -0.714 -0.000) 0.714 1.864 ( 3.331 3.076 -0.000) 4.535 1.878 ( -3.730 2.039 0.000) 4.251 2.337 ( 1.043 2.718 0.000) 2.911 2.447 ( -4.672 -0.227 0.000) 4.677 2.520 ( 4.571 -4.488 -0.000) 6.406 2.967 ( -0.628 -4.779 -0.000) 4.820 4.098 ( 0.052 -2.440 -0.000) 2.440 4.563 ( 1.168 1.076 -0.000) 1.588 4.580 ( -1.136 -0.642 0.000) 1.304 4.866 ( 0.000 0.390 0.000) 0.390 5.371 ( -0.060 -0.612 -0.000) 0.615 5.737 ( -0.001 3.528 0.000) 3.528 6.632 ( 0.039 5.952 0.000) 5.952 6.859 ( -0.962 -1.541 -0.000) 1.817 6.921 ( 1.006 -5.445 -0.000) 5.537 7.527 ( -0.115 1.422 0.000) 1.426 7.559 ( 0.029 -1.692 -0.000) 1.692 7.850 ( 0.013 4.228 0.000) 4.228======================= Grid point 431 (126/126) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.97e-04 1.97e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.53e-05 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.060 ( 0.000 0.000 -0.000) 0.000 1.060 ( 0.000 0.000 -0.000) 0.000 1.254 ( 0.000 0.000 -0.000) 0.000 1.895 ( 0.000 0.000 -0.000) 0.000 1.895 ( 0.000 0.000 -0.000) 0.000 2.403 ( 0.000 0.000 -0.000) 0.000 2.443 ( 0.000 0.000 -0.000) 0.000 2.443 ( 0.000 0.000 -0.000) 0.000 2.917 ( 0.000 0.000 -0.000) 0.000 4.074 ( 0.000 0.000 -0.000) 0.000 4.572 ( 0.000 0.000 -0.000) 0.000 4.572 ( 0.000 0.000 -0.000) 0.000 4.871 ( 0.000 0.000 -0.000) 0.000 5.364 ( 0.000 0.000 -0.000) 0.000 5.775 ( -0.000 -0.000 0.000) 0.000 6.713 ( 0.000 0.000 -0.000) 0.000 6.843 ( 0.000 0.000 -0.000) 0.000 6.843 ( 0.000 0.000 -0.000) 0.000 7.542 ( 0.000 0.000 -0.000) 0.000 7.542 ( 0.000 0.000 -0.000) 0.000 7.892 ( 0.000 0.000 -0.000) 0.000=================== End of collection of collisions ===================----------- Thermal conductivity (W/m-k) with tetrahedron method -----------# T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17010 10.0 186.311 186.311 187.367 0.000 -0.000 -0.000 3/17010 20.0 50.459 50.459 51.960 0.000 -0.000 -0.000 3/17010 30.0 28.802 28.802 29.806 0.000 -0.000 -0.000 3/17010 40.0 19.892 19.892 20.689 0.000 -0.000 -0.000 3/17010 50.0 14.907 14.907 15.561 0.000 -0.000 -0.000 3/17010 60.0 11.778 11.778 12.325 0.000 -0.000 -0.000 3/17010 70.0 9.678 9.678 10.142 0.000 -0.000 -0.000 3/17010 80.0 8.196 8.196 8.594 0.000 -0.000 -0.000 3/17010 90.0 7.103 7.103 7.449 0.000 -0.000 -0.000 3/17010 100.0 6.268 6.268 6.573 0.000 -0.000 -0.000 3/17010 110.0 5.612 5.612 5.882 0.000 -0.000 -0.000 3/17010 120.0 5.083 5.083 5.325 0.000 -0.000 -0.000 3/17010 130.0 4.648 4.648 4.866 0.000 -0.000 -0.000 3/17010 140.0 4.283 4.283 4.482 0.000 -0.000 -0.000 3/17010 150.0 3.973 3.973 4.155 0.000 -0.000 -0.000 3/17010 160.0 3.706 3.706 3.874 0.000 -0.000 -0.000 3/17010 170.0 3.474 3.474 3.629 0.000 -0.000 -0.000 3/17010 180.0 3.270 3.270 3.415 0.000 -0.000 -0.000 3/17010 190.0 3.090 3.090 3.225 0.000 -0.000 -0.000 3/17010 200.0 2.929 2.929 3.055 0.000 -0.000 -0.000 3/17010 210.0 2.784 2.784 2.903 0.000 -0.000 -0.000 3/17010 220.0 2.653 2.653 2.765 0.000 -0.000 -0.000 3/17010 230.0 2.534 2.534 2.640 0.000 -0.000 -0.000 3/17010 240.0 2.426 2.426 2.527 0.000 -0.000 -0.000 3/17010 250.0 2.327 2.327 2.422 0.000 -0.000 -0.000 3/17010 260.0 2.235 2.235 2.327 0.000 -0.000 -0.000 3/17010 270.0 2.151 2.151 2.238 0.000 -0.000 -0.000 3/17010 280.0 2.073 2.073 2.156 0.000 -0.000 -0.000 3/17010 290.0 2.001 2.001 2.080 0.000 -0.000 -0.000 3/17010 300.0 1.933 1.933 2.010 0.000 -0.000 -0.000 3/17010 310.0 1.870 1.870 1.944 0.000 -0.000 -0.000 3/17010 320.0 1.811 1.811 1.882 0.000 -0.000 -0.000 3/17010 330.0 1.756 1.756 1.824 0.000 -0.000 -0.000 3/17010 340.0 1.704 1.704 1.770 0.000 -0.000 -0.000 3/17010 350.0 1.655 1.655 1.719 0.000 -0.000 -0.000 3/17010 360.0 1.609 1.609 1.670 0.000 -0.000 -0.000 3/17010 370.0 1.565 1.565 1.625 0.000 -0.000 -0.000 3/17010 380.0 1.524 1.524 1.582 0.000 -0.000 -0.000 3/17010 390.0 1.484 1.484 1.541 0.000 -0.000 -0.000 3/17010 400.0 1.447 1.447 1.502 0.000 -0.000 -0.000 3/17010 410.0 1.412 1.412 1.465 0.000 -0.000 -0.000 3/17010 420.0 1.378 1.378 1.430 0.000 -0.000 -0.000 3/17010 430.0 1.346 1.346 1.396 0.000 -0.000 -0.000 3/17010 440.0 1.316 1.316 1.364 0.000 -0.000 -0.000 3/17010 450.0 1.286 1.286 1.334 0.000 -0.000 -0.000 3/17010 460.0 1.258 1.258 1.305 0.000 -0.000 -0.000 3/17010 470.0 1.232 1.232 1.277 0.000 -0.000 -0.000 3/17010 480.0 1.206 1.206 1.250 0.000 -0.000 -0.000 3/17010 490.0 1.181 1.181 1.225 0.000 -0.000 -0.000 3/17010 500.0 1.158 1.158 1.200 0.000 -0.000 -0.000 3/17010 510.0 1.135 1.135 1.176 0.000 -0.000 -0.000 3/17010 520.0 1.113 1.113 1.154 0.000 -0.000 -0.000 3/17010 530.0 1.092 1.092 1.132 0.000 -0.000 -0.000 3/17010 540.0 1.072 1.072 1.111 0.000 -0.000 -0.000 3/17010 550.0 1.053 1.053 1.091 0.000 -0.000 -0.000 3/17010 560.0 1.034 1.034 1.071 0.000 -0.000 -0.000 3/17010 570.0 1.016 1.016 1.052 0.000 -0.000 -0.000 3/17010 580.0 0.999 0.999 1.034 0.000 -0.000 -0.000 3/17010 590.0 0.982 0.982 1.017 0.000 -0.000 -0.000 3/17010 600.0 0.965 0.965 1.000 0.000 -0.000 -0.000 3/17010 610.0 0.950 0.950 0.983 0.000 -0.000 -0.000 3/17010 620.0 0.934 0.934 0.967 0.000 -0.000 -0.000 3/17010 630.0 0.920 0.920 0.952 0.000 -0.000 -0.000 3/17010 640.0 0.905 0.905 0.937 0.000 -0.000 -0.000 3/17010 650.0 0.891 0.891 0.923 0.000 -0.000 -0.000 3/17010 660.0 0.878 0.878 0.909 0.000 -0.000 -0.000 3/17010 670.0 0.865 0.865 0.895 0.000 -0.000 -0.000 3/17010 680.0 0.852 0.852 0.882 0.000 -0.000 -0.000 3/17010 690.0 0.840 0.840 0.869 0.000 -0.000 -0.000 3/17010 700.0 0.828 0.828 0.857 0.000 -0.000 -0.000 3/17010 710.0 0.816 0.816 0.845 0.000 -0.000 -0.000 3/17010 720.0 0.805 0.805 0.833 0.000 -0.000 -0.000 3/17010 730.0 0.794 0.794 0.822 0.000 -0.000 -0.000 3/17010 740.0 0.783 0.783 0.811 0.000 -0.000 -0.000 3/17010 750.0 0.773 0.773 0.800 0.000 -0.000 -0.000 3/17010 760.0 0.763 0.763 0.789 0.000 -0.000 -0.000 3/17010 770.0 0.753 0.753 0.779 0.000 -0.000 -0.000 3/17010 780.0 0.743 0.743 0.769 0.000 -0.000 -0.000 3/17010 790.0 0.734 0.734 0.759 0.000 -0.000 -0.000 3/17010 800.0 0.725 0.725 0.750 0.000 -0.000 -0.000 3/17010 810.0 0.716 0.716 0.741 0.000 -0.000 -0.000 3/17010 820.0 0.707 0.707 0.732 0.000 -0.000 -0.000 3/17010 830.0 0.699 0.699 0.723 0.000 -0.000 -0.000 3/17010 840.0 0.691 0.691 0.714 0.000 -0.000 -0.000 3/17010 850.0 0.682 0.682 0.706 0.000 -0.000 -0.000 3/17010 860.0 0.675 0.675 0.698 0.000 -0.000 -0.000 3/17010 870.0 0.667 0.667 0.690 0.000 -0.000 -0.000 3/17010 880.0 0.659 0.659 0.682 0.000 -0.000 -0.000 3/17010 890.0 0.652 0.652 0.674 0.000 -0.000 -0.000 3/17010 900.0 0.645 0.645 0.667 0.000 -0.000 -0.000 3/17010 910.0 0.638 0.638 0.659 0.000 -0.000 -0.000 3/17010 920.0 0.631 0.631 0.652 0.000 -0.000 -0.000 3/17010 930.0 0.624 0.624 0.645 0.000 -0.000 -0.000 3/17010 940.0 0.617 0.617 0.638 0.000 -0.000 -0.000 3/17010 950.0 0.611 0.611 0.632 0.000 -0.000 -0.000 3/17010 960.0 0.605 0.605 0.625 0.000 -0.000 -0.000 3/17010 970.0 0.598 0.598 0.619 0.000 -0.000 -0.000 3/17010 980.0 0.592 0.592 0.612 0.000 -0.000 -0.000 3/17010 990.0 0.586 0.586 0.606 0.000 -0.000 -0.000 3/17010 1000.0 0.581 0.581 0.600 0.000 -0.000 -0.000 3/17010Thermal conductivity related properties were written into "kappa-m1990.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:24:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|