# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/51d6eb6c-dbcb-4a67-9c93-abd7e82125a9/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 NaClO4 / I-42m (121) / materials id 38103](https://mdr.nims.go.jp/datasets/08b540a6-6d79-48b0-afcf-aa405c30c9b2) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 09:31:03]-------------------------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-42m (121)Number of symmetry operations in supercell: 128------------------------------ primitive cell ------------------------------Lattice vectors: a -2.496865354999999 2.496865354999999 3.203830310000000 b 2.496865354999999 -2.496865354999999 3.203830310000000 c 2.496865354999999 2.496865354999999 -3.203830310000000Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 *2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *3 O 0.03422031090795 0.03422031090795 0.33426572450756 15.999 4 O 0.96577968909205 0.30004541359962 0.00000000000000 15.999 5 O 0.30004541359962 0.96577968909205 0.00000000000000 15.999 6 O 0.69995458640038 0.69995458640038 0.66573427549244 15.999-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.993730709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.993730709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.407660620000000Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 *3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 4 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 *5 O 0.16713286225378 0.16713286225378 0.86708744865417 15.999 > 3 6 O 0.66713286225378 0.33286713774622 0.63291255134583 15.999 > 4 7 O 0.33286713774622 0.66713286225378 0.63291255134583 15.999 > 5 8 O 0.33286713774622 0.33286713774622 0.36708744865417 15.999 > 6 9 O 0.66713286225378 0.66713286225378 0.36708744865417 15.999 > 3 10 O 0.16713286225378 0.83286713774622 0.13291255134583 15.999 > 4 11 O 0.83286713774622 0.16713286225378 0.13291255134583 15.999 > 5 12 O 0.83286713774622 0.83286713774622 0.86708744865417 15.999 > 6-------------------------------- super cell --------------------------------Lattice vectors: a 9.987461419999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987461419999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815321239999999Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 *17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 2 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 2 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 2 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 2 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 2 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 2 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 2 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 2 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 2 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 2 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 2 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 2 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 2 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 2 *33 O 0.08356643112689 0.08356643112689 0.43354372432708 15.999 > 3 34 O 0.58356643112689 0.08356643112689 0.43354372432708 15.999 > 3 35 O 0.08356643112689 0.58356643112689 0.43354372432708 15.999 > 3 36 O 0.58356643112689 0.58356643112689 0.43354372432708 15.999 > 3 37 O 0.08356643112689 0.08356643112689 0.93354372432708 15.999 > 3 38 O 0.58356643112689 0.08356643112689 0.93354372432708 15.999 > 3 39 O 0.08356643112689 0.58356643112689 0.93354372432708 15.999 > 3 40 O 0.58356643112689 0.58356643112689 0.93354372432708 15.999 > 3 41 O 0.33356643112689 0.16643356887311 0.31645627567292 15.999 > 4 42 O 0.83356643112689 0.16643356887311 0.31645627567292 15.999 > 4 43 O 0.33356643112689 0.66643356887311 0.31645627567292 15.999 > 4 44 O 0.83356643112689 0.66643356887311 0.31645627567292 15.999 > 4 45 O 0.33356643112689 0.16643356887311 0.81645627567292 15.999 > 4 46 O 0.83356643112689 0.16643356887311 0.81645627567292 15.999 > 4 47 O 0.33356643112689 0.66643356887311 0.81645627567292 15.999 > 4 48 O 0.83356643112689 0.66643356887311 0.81645627567292 15.999 > 4 49 O 0.16643356887311 0.33356643112689 0.31645627567292 15.999 > 5 50 O 0.66643356887311 0.33356643112689 0.31645627567292 15.999 > 5 51 O 0.16643356887311 0.83356643112689 0.31645627567292 15.999 > 5 52 O 0.66643356887311 0.83356643112689 0.31645627567292 15.999 > 5 53 O 0.16643356887311 0.33356643112689 0.81645627567292 15.999 > 5 54 O 0.66643356887311 0.33356643112689 0.81645627567292 15.999 > 5 55 O 0.16643356887311 0.83356643112689 0.81645627567292 15.999 > 5 56 O 0.66643356887311 0.83356643112689 0.81645627567292 15.999 > 5 57 O 0.16643356887311 0.16643356887311 0.18354372432708 15.999 > 6 58 O 0.66643356887311 0.16643356887311 0.18354372432708 15.999 > 6 59 O 0.16643356887311 0.66643356887311 0.18354372432708 15.999 > 6 60 O 0.66643356887311 0.66643356887311 0.18354372432708 15.999 > 6 61 O 0.16643356887311 0.16643356887311 0.68354372432708 15.999 > 6 62 O 0.66643356887311 0.16643356887311 0.68354372432708 15.999 > 6 63 O 0.16643356887311 0.66643356887311 0.68354372432708 15.999 > 6 64 O 0.66643356887311 0.66643356887311 0.68354372432708 15.999 > 6 65 O 0.33356643112689 0.33356643112689 0.18354372432708 15.999 > 3 66 O 0.83356643112689 0.33356643112689 0.18354372432708 15.999 > 3 67 O 0.33356643112689 0.83356643112689 0.18354372432708 15.999 > 3 68 O 0.83356643112689 0.83356643112689 0.18354372432708 15.999 > 3 69 O 0.33356643112689 0.33356643112689 0.68354372432708 15.999 > 3 70 O 0.83356643112689 0.33356643112689 0.68354372432708 15.999 > 3 71 O 0.33356643112689 0.83356643112689 0.68354372432708 15.999 > 3 72 O 0.83356643112689 0.83356643112689 0.68354372432708 15.999 > 3 73 O 0.08356643112689 0.41643356887311 0.06645627567292 15.999 > 4 74 O 0.58356643112689 0.41643356887311 0.06645627567292 15.999 > 4 75 O 0.08356643112689 0.91643356887311 0.06645627567292 15.999 > 4 76 O 0.58356643112689 0.91643356887311 0.06645627567292 15.999 > 4 77 O 0.08356643112689 0.41643356887311 0.56645627567292 15.999 > 4 78 O 0.58356643112689 0.41643356887311 0.56645627567292 15.999 > 4 79 O 0.08356643112689 0.91643356887311 0.56645627567292 15.999 > 4 80 O 0.58356643112689 0.91643356887311 0.56645627567292 15.999 > 4 81 O 0.41643356887311 0.08356643112689 0.06645627567292 15.999 > 5 82 O 0.91643356887311 0.08356643112689 0.06645627567292 15.999 > 5 83 O 0.41643356887311 0.58356643112689 0.06645627567292 15.999 > 5 84 O 0.91643356887311 0.58356643112689 0.06645627567292 15.999 > 5 85 O 0.41643356887311 0.08356643112689 0.56645627567292 15.999 > 5 86 O 0.91643356887311 0.08356643112689 0.56645627567292 15.999 > 5 87 O 0.41643356887311 0.58356643112689 0.56645627567292 15.999 > 5 88 O 0.91643356887311 0.58356643112689 0.56645627567292 15.999 > 5 89 O 0.41643356887311 0.41643356887311 0.43354372432708 15.999 > 6 90 O 0.91643356887311 0.41643356887311 0.43354372432708 15.999 > 6 91 O 0.41643356887311 0.91643356887311 0.43354372432708 15.999 > 6 92 O 0.91643356887311 0.91643356887311 0.43354372432708 15.999 > 6 93 O 0.41643356887311 0.41643356887311 0.93354372432708 15.999 > 6 94 O 0.91643356887311 0.41643356887311 0.93354372432708 15.999 > 6 95 O 0.41643356887311 0.91643356887311 0.93354372432708 15.999 > 6 96 O 0.91643356887311 0.91643356887311 0.93354372432708 15.999 > 6----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.2473832 0.0000000 0.0000000 0.0000000 2.2473832 0.0000000 0.0000000 0.0000000 2.3175861-------------------------- Born effective charges -------------------------- 1 Cl 3.1744140 0.0000000 0.0000000 0.0000000 3.1744140 0.0000000 0.0000000 0.0000000 3.4083490 2 Na 1.1423128 0.0000000 0.0000000 0.0000000 1.1423128 0.0000000 0.0000000 0.0000000 1.2270718 3 O -1.0791817 -0.3911277 0.3241212 -0.3911277 -1.0791817 0.3241212 0.3361270 0.3361270 -1.1588552 4 O -1.0791817 0.3911277 -0.3241212 0.3911277 -1.0791817 0.3241212 -0.3361270 0.3361270 -1.1588552 5 O -1.0791817 0.3911277 0.3241212 0.3911277 -1.0791817 -0.3241212 0.3361270 -0.3361270 -1.1588552 6 O -1.0791817 -0.3911277 -0.3241212 -0.3911277 -1.0791817 -0.3241212 -0.3361270 -0.3361270 -1.1588552----------------------------------------------------------------------------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: 288/288Permutation basis: 3420/3420Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 389Number of blocks in projector: 389Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 104Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 73Use standard eigh solver.Tree of FC basis block matrices:- (389, 380), data: False|-- (73, 70), data: True|-- (76, 75), data: True|-- (104, 101), data: True|-- (136, 134), data: True-----Solver_atoms: 1 -- 96 / 96Time (Solver_compr_matrix_reshape): 0.004Solver_block: 100 / 160 - Time: 0.271Solver_block: 160 / 160 - Time: 0.176Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.455--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 288/288Permutation basis: 3420/3420Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 389Number of blocks in projector: 389Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 136Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 104Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 76Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 73Use standard eigh solver.Tree of FC basis block matrices:- (389, 380), data: False|-- (73, 70), data: True|-- (76, 75), data: True|-- (104, 101), data: True|-- (136, 134), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 09:31:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:31:10]-------------------------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-42m (121)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.496865354999999 2.496865354999999 3.203830310000000 b 2.496865354999999 -2.496865354999999 3.203830310000000 c 2.496865354999999 2.496865354999999 -3.203830310000000Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 O 0.03422031090795 0.03422031090795 0.33426572450756 15.999 4 O 0.96577968909205 0.30004541359962 0.00000000000000 15.999 5 O 0.30004541359962 0.96577968909205 0.00000000000000 15.999 6 O 0.69995458640038 0.69995458640038 0.66573427549244 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 9.987461419999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987461419999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815321239999999Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 17 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 17 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 17 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 17 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 17 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 17 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 17 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 17 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 17 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 17 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 17 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 17 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 17 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 17 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 17 33 O 0.08356643112689 0.08356643112689 0.43354372432708 15.999 > 33 34 O 0.58356643112689 0.08356643112689 0.43354372432708 15.999 > 33 35 O 0.08356643112689 0.58356643112689 0.43354372432708 15.999 > 33 36 O 0.58356643112689 0.58356643112689 0.43354372432708 15.999 > 33 37 O 0.08356643112689 0.08356643112689 0.93354372432708 15.999 > 33 38 O 0.58356643112689 0.08356643112689 0.93354372432708 15.999 > 33 39 O 0.08356643112689 0.58356643112689 0.93354372432708 15.999 > 33 40 O 0.58356643112689 0.58356643112689 0.93354372432708 15.999 > 33 41 O 0.33356643112689 0.16643356887311 0.31645627567292 15.999 > 41 42 O 0.83356643112689 0.16643356887311 0.31645627567292 15.999 > 41 43 O 0.33356643112689 0.66643356887311 0.31645627567292 15.999 > 41 44 O 0.83356643112689 0.66643356887311 0.31645627567292 15.999 > 41 45 O 0.33356643112689 0.16643356887311 0.81645627567292 15.999 > 41 46 O 0.83356643112689 0.16643356887311 0.81645627567292 15.999 > 41 47 O 0.33356643112689 0.66643356887311 0.81645627567292 15.999 > 41 48 O 0.83356643112689 0.66643356887311 0.81645627567292 15.999 > 41 49 O 0.16643356887311 0.33356643112689 0.31645627567292 15.999 > 49 50 O 0.66643356887311 0.33356643112689 0.31645627567292 15.999 > 49 51 O 0.16643356887311 0.83356643112689 0.31645627567292 15.999 > 49 52 O 0.66643356887311 0.83356643112689 0.31645627567292 15.999 > 49 53 O 0.16643356887311 0.33356643112689 0.81645627567292 15.999 > 49 54 O 0.66643356887311 0.33356643112689 0.81645627567292 15.999 > 49 55 O 0.16643356887311 0.83356643112689 0.81645627567292 15.999 > 49 56 O 0.66643356887311 0.83356643112689 0.81645627567292 15.999 > 49 57 O 0.16643356887311 0.16643356887311 0.18354372432708 15.999 > 57 58 O 0.66643356887311 0.16643356887311 0.18354372432708 15.999 > 57 59 O 0.16643356887311 0.66643356887311 0.18354372432708 15.999 > 57 60 O 0.66643356887311 0.66643356887311 0.18354372432708 15.999 > 57 61 O 0.16643356887311 0.16643356887311 0.68354372432708 15.999 > 57 62 O 0.66643356887311 0.16643356887311 0.68354372432708 15.999 > 57 63 O 0.16643356887311 0.66643356887311 0.68354372432708 15.999 > 57 64 O 0.66643356887311 0.66643356887311 0.68354372432708 15.999 > 57 65 O 0.33356643112689 0.33356643112689 0.18354372432708 15.999 > 33 66 O 0.83356643112689 0.33356643112689 0.18354372432708 15.999 > 33 67 O 0.33356643112689 0.83356643112689 0.18354372432708 15.999 > 33 68 O 0.83356643112689 0.83356643112689 0.18354372432708 15.999 > 33 69 O 0.33356643112689 0.33356643112689 0.68354372432708 15.999 > 33 70 O 0.83356643112689 0.33356643112689 0.68354372432708 15.999 > 33 71 O 0.33356643112689 0.83356643112689 0.68354372432708 15.999 > 33 72 O 0.83356643112689 0.83356643112689 0.68354372432708 15.999 > 33 73 O 0.08356643112689 0.41643356887311 0.06645627567292 15.999 > 41 74 O 0.58356643112689 0.41643356887311 0.06645627567292 15.999 > 41 75 O 0.08356643112689 0.91643356887311 0.06645627567292 15.999 > 41 76 O 0.58356643112689 0.91643356887311 0.06645627567292 15.999 > 41 77 O 0.08356643112689 0.41643356887311 0.56645627567292 15.999 > 41 78 O 0.58356643112689 0.41643356887311 0.56645627567292 15.999 > 41 79 O 0.08356643112689 0.91643356887311 0.56645627567292 15.999 > 41 80 O 0.58356643112689 0.91643356887311 0.56645627567292 15.999 > 41 81 O 0.41643356887311 0.08356643112689 0.06645627567292 15.999 > 49 82 O 0.91643356887311 0.08356643112689 0.06645627567292 15.999 > 49 83 O 0.41643356887311 0.58356643112689 0.06645627567292 15.999 > 49 84 O 0.91643356887311 0.58356643112689 0.06645627567292 15.999 > 49 85 O 0.41643356887311 0.08356643112689 0.56645627567292 15.999 > 49 86 O 0.91643356887311 0.08356643112689 0.56645627567292 15.999 > 49 87 O 0.41643356887311 0.58356643112689 0.56645627567292 15.999 > 49 88 O 0.91643356887311 0.58356643112689 0.56645627567292 15.999 > 49 89 O 0.41643356887311 0.41643356887311 0.43354372432708 15.999 > 57 90 O 0.91643356887311 0.41643356887311 0.43354372432708 15.999 > 57 91 O 0.41643356887311 0.91643356887311 0.43354372432708 15.999 > 57 92 O 0.91643356887311 0.91643356887311 0.43354372432708 15.999 > 57 93 O 0.41643356887311 0.41643356887311 0.93354372432708 15.999 > 57 94 O 0.91643356887311 0.41643356887311 0.93354372432708 15.999 > 57 95 O 0.41643356887311 0.91643356887311 0.93354372432708 15.999 > 57 96 O 0.91643356887311 0.91643356887311 0.93354372432708 15.999 > 57----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 2.2473832 0.0000000 0.0000000 0.0000000 2.2473832 0.0000000 0.0000000 0.0000000 2.3175861-------------------------- Born effective charges -------------------------- 1 Cl 3.1744140 0.0000000 0.0000000 0.0000000 3.1744140 0.0000000 0.0000000 0.0000000 3.4083490 2 Na 1.1423128 0.0000000 0.0000000 0.0000000 1.1423128 0.0000000 0.0000000 0.0000000 1.2270718 3 O -1.0791817 -0.3911277 0.3241212 -0.3911277 -1.0791817 0.3241212 0.3361270 0.3361270 -1.1588552 4 O -1.0791817 0.3911277 -0.3241212 0.3911277 -1.0791817 0.3241212 -0.3361270 0.3361270 -1.1588552 5 O -1.0791817 0.3911277 0.3241212 0.3911277 -1.0791817 -0.3241212 0.3361270 -0.3361270 -1.1588552 6 O -1.0791817 -0.3911277 -0.3241212 -0.3911277 -1.0791817 -0.3241212 -0.3361270 -0.3361270 -1.1588552----------------------------------------------------------------------------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[ 17, 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 0.0000 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: -0.00000125 (xzy) -0.00000125 (xzy) -0.00000125 (xyz)fc3 was written into "fc3.hdf5".Max drift of fc2: 0.00000002 (yz) 0.00000002 (yz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:31:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 09:31:15]-------------------------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-42m (121)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.496865354999999 2.496865354999999 3.203830310000000 b 2.496865354999999 -2.496865354999999 3.203830310000000 c 2.496865354999999 2.496865354999999 -3.203830310000000Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 O 0.03422031090795 0.03422031090795 0.33426572450756 15.999 4 O 0.96577968909205 0.30004541359962 0.00000000000000 15.999 5 O 0.30004541359962 0.96577968909205 0.00000000000000 15.999 6 O 0.69995458640038 0.69995458640038 0.66573427549244 15.999-------------------------------- supercell ---------------------------------Lattice vectors: a 9.987461419999997 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987461419999997 0.000000000000000 c 0.000000000000000 0.000000000000000 12.815321239999999Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.00000000000000 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.00000000000000 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.00000000000000 35.453 > 1 5 Cl 0.00000000000000 0.00000000000000 0.50000000000000 35.453 > 1 6 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 > 1 7 Cl 0.00000000000000 0.50000000000000 0.50000000000000 35.453 > 1 8 Cl 0.50000000000000 0.50000000000000 0.50000000000000 35.453 > 1 9 Cl 0.25000000000000 0.25000000000000 0.25000000000000 35.453 > 1 10 Cl 0.75000000000000 0.25000000000000 0.25000000000000 35.453 > 1 11 Cl 0.25000000000000 0.75000000000000 0.25000000000000 35.453 > 1 12 Cl 0.75000000000000 0.75000000000000 0.25000000000000 35.453 > 1 13 Cl 0.25000000000000 0.25000000000000 0.75000000000000 35.453 > 1 14 Cl 0.75000000000000 0.25000000000000 0.75000000000000 35.453 > 1 15 Cl 0.25000000000000 0.75000000000000 0.75000000000000 35.453 > 1 16 Cl 0.75000000000000 0.75000000000000 0.75000000000000 35.453 > 1 17 Na 0.00000000000000 0.00000000000000 0.25000000000000 22.990 > 17 18 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 17 19 Na 0.00000000000000 0.50000000000000 0.25000000000000 22.990 > 17 20 Na 0.50000000000000 0.50000000000000 0.25000000000000 22.990 > 17 21 Na 0.00000000000000 0.00000000000000 0.75000000000000 22.990 > 17 22 Na 0.50000000000000 0.00000000000000 0.75000000000000 22.990 > 17 23 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 17 24 Na 0.50000000000000 0.50000000000000 0.75000000000000 22.990 > 17 25 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 17 26 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 17 27 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 17 28 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 17 29 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 17 30 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 17 31 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 17 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 17 33 O 0.08356643112689 0.08356643112689 0.43354372432708 15.999 > 33 34 O 0.58356643112689 0.08356643112689 0.43354372432708 15.999 > 33 35 O 0.08356643112689 0.58356643112689 0.43354372432708 15.999 > 33 36 O 0.58356643112689 0.58356643112689 0.43354372432708 15.999 > 33 37 O 0.08356643112689 0.08356643112689 0.93354372432708 15.999 > 33 38 O 0.58356643112689 0.08356643112689 0.93354372432708 15.999 > 33 39 O 0.08356643112689 0.58356643112689 0.93354372432708 15.999 > 33 40 O 0.58356643112689 0.58356643112689 0.93354372432708 15.999 > 33 41 O 0.33356643112689 0.16643356887311 0.31645627567292 15.999 > 41 42 O 0.83356643112689 0.16643356887311 0.31645627567292 15.999 > 41 43 O 0.33356643112689 0.66643356887311 0.31645627567292 15.999 > 41 44 O 0.83356643112689 0.66643356887311 0.31645627567292 15.999 > 41 45 O 0.33356643112689 0.16643356887311 0.81645627567292 15.999 > 41 46 O 0.83356643112689 0.16643356887311 0.81645627567292 15.999 > 41 47 O 0.33356643112689 0.66643356887311 0.81645627567292 15.999 > 41 48 O 0.83356643112689 0.66643356887311 0.81645627567292 15.999 > 41 49 O 0.16643356887311 0.33356643112689 0.31645627567292 15.999 > 49 50 O 0.66643356887311 0.33356643112689 0.31645627567292 15.999 > 49 51 O 0.16643356887311 0.83356643112689 0.31645627567292 15.999 > 49 52 O 0.66643356887311 0.83356643112689 0.31645627567292 15.999 > 49 53 O 0.16643356887311 0.33356643112689 0.81645627567292 15.999 > 49 54 O 0.66643356887311 0.33356643112689 0.81645627567292 15.999 > 49 55 O 0.16643356887311 0.83356643112689 0.81645627567292 15.999 > 49 56 O 0.66643356887311 0.83356643112689 0.81645627567292 15.999 > 49 57 O 0.16643356887311 0.16643356887311 0.18354372432708 15.999 > 57 58 O 0.66643356887311 0.16643356887311 0.18354372432708 15.999 > 57 59 O 0.16643356887311 0.66643356887311 0.18354372432708 15.999 > 57 60 O 0.66643356887311 0.66643356887311 0.18354372432708 15.999 > 57 61 O 0.16643356887311 0.16643356887311 0.68354372432708 15.999 > 57 62 O 0.66643356887311 0.16643356887311 0.68354372432708 15.999 > 57 63 O 0.16643356887311 0.66643356887311 0.68354372432708 15.999 > 57 64 O 0.66643356887311 0.66643356887311 0.68354372432708 15.999 > 57 65 O 0.33356643112689 0.33356643112689 0.18354372432708 15.999 > 33 66 O 0.83356643112689 0.33356643112689 0.18354372432708 15.999 > 33 67 O 0.33356643112689 0.83356643112689 0.18354372432708 15.999 > 33 68 O 0.83356643112689 0.83356643112689 0.18354372432708 15.999 > 33 69 O 0.33356643112689 0.33356643112689 0.68354372432708 15.999 > 33 70 O 0.83356643112689 0.33356643112689 0.68354372432708 15.999 > 33 71 O 0.33356643112689 0.83356643112689 0.68354372432708 15.999 > 33 72 O 0.83356643112689 0.83356643112689 0.68354372432708 15.999 > 33 73 O 0.08356643112689 0.41643356887311 0.06645627567292 15.999 > 41 74 O 0.58356643112689 0.41643356887311 0.06645627567292 15.999 > 41 75 O 0.08356643112689 0.91643356887311 0.06645627567292 15.999 > 41 76 O 0.58356643112689 0.91643356887311 0.06645627567292 15.999 > 41 77 O 0.08356643112689 0.41643356887311 0.56645627567292 15.999 > 41 78 O 0.58356643112689 0.41643356887311 0.56645627567292 15.999 > 41 79 O 0.08356643112689 0.91643356887311 0.56645627567292 15.999 > 41 80 O 0.58356643112689 0.91643356887311 0.56645627567292 15.999 > 41 81 O 0.41643356887311 0.08356643112689 0.06645627567292 15.999 > 49 82 O 0.91643356887311 0.08356643112689 0.06645627567292 15.999 > 49 83 O 0.41643356887311 0.58356643112689 0.06645627567292 15.999 > 49 84 O 0.91643356887311 0.58356643112689 0.06645627567292 15.999 > 49 85 O 0.41643356887311 0.08356643112689 0.56645627567292 15.999 > 49 86 O 0.91643356887311 0.08356643112689 0.56645627567292 15.999 > 49 87 O 0.41643356887311 0.58356643112689 0.56645627567292 15.999 > 49 88 O 0.91643356887311 0.58356643112689 0.56645627567292 15.999 > 49 89 O 0.41643356887311 0.41643356887311 0.43354372432708 15.999 > 57 90 O 0.91643356887311 0.41643356887311 0.43354372432708 15.999 > 57 91 O 0.41643356887311 0.91643356887311 0.43354372432708 15.999 > 57 92 O 0.91643356887311 0.91643356887311 0.43354372432708 15.999 > 57 93 O 0.41643356887311 0.41643356887311 0.93354372432708 15.999 > 57 94 O 0.91643356887311 0.41643356887311 0.93354372432708 15.999 > 57 95 O 0.41643356887311 0.91643356887311 0.93354372432708 15.999 > 57 96 O 0.91643356887311 0.91643356887311 0.93354372432708 15.999 > 57----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 2.2473832 0.0000000 0.0000000 0.0000000 2.2473832 0.0000000 0.0000000 0.0000000 2.3175861-------------------------- Born effective charges -------------------------- 1 Cl 3.1744140 0.0000000 0.0000000 0.0000000 3.1744140 0.0000000 0.0000000 0.0000000 3.4083490 2 Na 1.1423128 0.0000000 0.0000000 0.0000000 1.1423128 0.0000000 0.0000000 0.0000000 1.2270718 3 O -1.0791817 -0.3911277 0.3241212 -0.3911277 -1.0791817 0.3241212 0.3361270 0.3361270 -1.1588552 4 O -1.0791817 0.3911277 -0.3241212 0.3911277 -1.0791817 0.3241212 -0.3361270 0.3361270 -1.1588552 5 O -1.0791817 0.3911277 0.3241212 0.3911277 -1.0791817 -0.3241212 0.3361270 -0.3361270 -1.1588552 6 O -1.0791817 -0.3911277 -0.3241212 -0.3911277 -1.0791817 -0.3241212 -0.3361270 -0.3361270 -1.1588552----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000125 (xzy) -0.00000125 (xzy) -0.00000125 (xyz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... Generalized regular grid: [ 2 10 80 ]Grid generation matrix: [ 0 10 10 ] [ 10 0 10 ] [ 8 8 0 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.96, Number of G-points: 307, Lambda: 0.15Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/165) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165Calculating 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 3.412 ( -0.000 0.000 0.000) 0.000 3.412 ( 0.000 -0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 4.350 ( -0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 -0.000 0.000) 0.000 12.695 ( 0.000 0.000 0.000) 0.000 13.949 ( 0.000 0.000 0.000) 0.000 17.497 ( -0.000 0.000 0.000) 0.000 17.497 ( -0.000 0.000 0.000) 0.000 18.706 ( -0.000 0.000 0.000) 0.000 26.880 ( 0.000 0.000 0.000) 0.000 31.108 ( -0.000 -0.000 0.000) 0.000 31.108 ( -0.000 -0.000 0.000) 0.000 31.219 ( 0.000 -0.000 0.000) 0.000======================= Grid point 1 (2/165) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 226Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.761 ( -0.000 0.000 0.000) 0.000 2.560 ( -0.000 0.000 0.000) 0.000 2.636 ( 0.000 0.000 -0.000) 0.000 2.905 ( 0.000 0.000 0.000) 0.000 3.504 ( -0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 4.079 ( -0.000 0.000 0.000) 0.000 5.378 ( -0.000 0.000 0.000) 0.000 12.681 ( 0.000 0.000 0.000) 0.000 13.984 ( -0.000 0.000 0.000) 0.000 17.567 ( -0.000 0.000 0.000) 0.000 17.691 ( 0.000 0.000 0.000) 0.000 18.836 ( -0.000 0.000 0.000) 0.000 26.869 ( 0.000 0.000 0.000) 0.000 31.400 ( 0.000 0.000 0.000) 0.000 31.579 ( -0.000 0.000 0.000) 0.000 33.270 ( -0.000 0.000 0.000) 0.000======================= Grid point 3 (3/165) =======================q-point: (-0.50 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.783 ( 6.067 -3.938 -12.309) 14.277 2.393 ( -2.636 -11.288 -6.991) 13.537 2.630 ( -1.990 -0.674 5.870) 6.235 2.984 ( 1.004 5.469 4.394) 7.087 3.408 ( -8.194 3.267 -1.330) 8.921 3.564 ( -3.495 -3.374 0.037) 4.858 3.887 ( 6.127 -2.877 2.175) 7.110 4.169 ( 3.586 5.548 -1.173) 6.709 5.300 ( -6.273 -1.380 5.212) 8.271 12.675 ( -1.048 0.486 -0.385) 1.218 13.981 ( -0.305 0.019 -0.742) 0.803 17.575 ( 1.179 -0.429 -1.155) 1.706 17.694 ( 0.195 0.080 1.085) 1.106 18.854 ( -0.215 1.730 -0.199) 1.754 26.869 ( 0.068 0.012 0.114) 0.134 31.441 ( 2.588 0.223 -2.785) 3.809 31.644 ( 6.114 0.625 -4.933) 7.881 33.208 ( -6.353 0.586 2.976) 7.040======================= Grid point 4 (4/165) =======================q-point: ( 0.00 0.00 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.355 ( 7.726 7.726 0.000) 10.926 0.719 ( 16.988 16.988 0.000) 24.024 1.180 ( 28.437 28.437 -0.000) 40.216 3.398 ( -1.859 -1.859 -0.000) 2.630 3.437 ( -1.187 -1.187 -0.000) 1.679 3.627 ( -2.239 -2.239 0.000) 3.166 4.364 ( 0.694 0.694 -0.000) 0.982 4.447 ( 1.309 1.309 0.000) 1.851 5.504 ( -9.927 -9.927 0.000) 14.039 12.674 ( -0.984 -0.984 -0.000) 1.392 13.955 ( 0.278 0.278 0.000) 0.393 17.522 ( 1.173 1.173 -0.000) 1.659 17.788 ( -0.849 -0.849 0.000) 1.201 18.738 ( 1.487 1.487 0.000) 2.103 26.880 ( -0.020 -0.020 0.000) 0.028 31.156 ( 2.294 2.294 0.000) 3.244 31.278 ( 2.929 2.929 0.000) 4.142 33.332 ( -1.428 -1.428 -0.000) 2.020======================= Grid point 5 (5/165) =======================q-point: ( 0.00 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.610 ( 5.425 5.425 -0.000) 7.672 1.334 ( 13.579 13.579 0.000) 19.203 2.232 ( 23.435 23.435 -0.000) 33.142 3.231 ( -5.739 -5.739 -0.000) 8.116 3.400 ( -1.589 -1.589 0.000) 2.247 3.501 ( -4.244 -4.244 0.000) 6.002 4.400 ( 0.975 0.975 0.000) 1.379 4.498 ( 1.004 1.004 0.000) 1.419 4.970 ( -15.489 -15.489 0.000) 21.905 12.629 ( -1.084 -1.084 0.000) 1.533 13.968 ( 0.324 0.324 0.000) 0.458 17.579 ( 1.484 1.484 -0.000) 2.099 17.746 ( -1.109 -1.109 0.000) 1.568 18.805 ( 1.530 1.530 -0.000) 2.164 26.878 ( -0.082 -0.082 0.000) 0.116 31.278 ( 3.568 3.568 0.000) 5.046 31.450 ( 5.561 5.561 0.000) 7.865 33.242 ( -3.095 -3.095 0.000) 4.377======================= Grid point 6 (6/165) =======================q-point: (-0.50 0.00 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.855 ( 10.034 -4.162 -14.481) 18.102 2.067 ( -2.927 -12.562 -8.579) 15.491 2.581 ( -2.173 0.912 8.135) 8.469 3.115 ( 0.670 4.912 3.772) 6.229 3.363 ( -4.186 2.330 -0.647) 4.834 3.434 ( -3.384 -0.808 -3.242) 4.755 3.910 ( 2.050 -1.864 2.545) 3.762 4.382 ( 5.189 4.036 -0.178) 6.576 5.109 ( -8.103 -0.587 7.839) 11.289 12.664 ( -1.381 1.032 -0.761) 1.885 13.976 ( -0.408 0.236 -1.207) 1.296 17.590 ( 1.174 -0.648 -0.964) 1.651 17.700 ( 0.624 -0.348 0.893) 1.144 18.881 ( -1.163 1.983 -0.015) 2.298 26.871 ( 0.046 0.011 0.203) 0.208 31.479 ( 2.879 -1.943 -3.269) 4.769 31.802 ( 7.553 -1.275 -9.552) 12.245 33.083 ( -8.599 3.737 5.179) 10.711======================= Grid point 8 (7/165) =======================q-point: ( 0.00 0.00 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.848 ( 7.065 7.065 -0.000) 9.991 1.802 ( 9.769 9.769 0.000) 13.816 2.929 ( 4.940 4.940 0.000) 6.987 2.969 ( -6.848 -6.848 0.000) 9.684 3.280 ( -4.556 -4.556 0.000) 6.443 3.288 ( -1.900 -1.900 0.000) 2.687 4.426 ( -9.153 -9.153 0.000) 12.945 4.431 ( 0.492 0.492 -0.000) 0.696 4.514 ( -0.290 -0.290 0.000) 0.410 12.596 ( -0.540 -0.540 0.000) 0.763 13.978 ( 0.191 0.191 -0.000) 0.270 17.631 ( 1.037 1.037 0.000) 1.466 17.710 ( -0.571 -0.571 -0.000) 0.808 18.842 ( 0.230 0.230 0.000) 0.326 26.873 ( -0.146 -0.146 0.000) 0.206 31.422 ( 3.390 3.390 0.000) 4.795 31.710 ( 7.178 7.178 -0.000) 10.151 33.085 ( -4.648 -4.648 -0.000) 6.574======================= Grid point 9 (8/165) =======================q-point: ( 0.00 0.00 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( 7.975 7.975 -0.000) 11.279 2.100 ( 4.355 4.355 0.000) 6.159 2.486 ( -14.819 -14.819 0.000) 20.957 2.731 ( -4.369 -4.369 0.000) 6.178 3.049 ( -6.333 -6.333 0.000) 8.956 3.523 ( 5.242 5.242 -0.000) 7.414 4.300 ( 1.353 1.353 0.000) 1.914 4.439 ( -0.030 -0.030 0.000) 0.042 4.478 ( -1.370 -1.370 0.000) 1.938 12.584 ( -0.100 -0.100 0.000) 0.141 13.983 ( 0.061 0.061 0.000) 0.086 17.660 ( 0.444 0.444 -0.000) 0.627 17.702 ( 0.097 0.097 0.000) 0.137 18.828 ( -0.708 -0.708 -0.000) 1.001 26.868 ( -0.117 -0.117 0.000) 0.166 31.533 ( 2.008 2.008 0.000) 2.839 31.996 ( 6.510 6.510 0.000) 9.206 32.885 ( -4.905 -4.905 0.000) 6.937======================= Grid point 13 (9/165) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 0.000 0.000 -0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.277 ( 0.000 0.000 0.000) 0.000 2.650 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 -0.000) 0.000 4.373 ( -0.000 -0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.437 ( 0.000 0.000 0.000) 0.000 12.583 ( 0.000 0.000 0.000) 0.000 13.984 ( 0.000 0.000 -0.000) 0.000 17.669 ( 0.000 0.000 0.000) 0.000 17.706 ( 0.000 0.000 0.000) 0.000 18.809 ( 0.000 0.000 0.000) 0.000 26.865 ( 0.000 0.000 0.000) 0.000 31.574 ( 0.000 0.000 0.000) 0.000 32.153 ( 0.000 0.000 0.000) 0.000 32.762 ( 0.000 0.000 0.000) 0.000======================= Grid point 23 (10/165) =======================q-point: (-0.11 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.252 ( 0.000 -5.774 -9.916) 11.475 0.771 ( -0.000 -21.547 -15.849) 26.748 1.210 ( 0.000 -26.753 -31.990) 41.703 3.381 ( -0.000 2.137 3.295) 3.927 3.397 ( -0.000 2.385 3.835) 4.516 3.545 ( -0.000 -7.404 6.381) 9.774 4.263 ( 0.000 7.025 -0.639) 7.054 4.384 ( -0.000 -2.722 3.763) 4.644 5.871 ( 0.000 12.760 -5.833) 14.030 12.692 ( 0.000 0.454 -0.195) 0.494 13.944 ( 0.000 0.218 0.057) 0.226 17.502 ( 0.000 0.088 -0.465) 0.473 17.657 ( -0.000 -8.430 6.123) 10.419 18.923 ( 0.000 9.111 -9.345) 13.051 26.880 ( -0.000 0.020 0.073) 0.076 31.126 ( 0.000 0.709 -3.360) 3.434 31.228 ( -0.000 -6.853 1.384) 6.992 33.475 ( 0.000 6.219 -5.467) 8.280======================= Grid point 24 (11/165) =======================q-point: ( 0.39 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( 0.000 15.186 7.017) 16.729 2.276 ( 0.000 12.584 6.886) 14.344 2.756 ( 0.000 -1.371 -4.331) 4.542 3.055 ( -0.000 -5.883 -3.710) 6.955 3.381 ( -0.000 6.132 9.225) 11.077 3.665 ( 0.000 2.455 -1.659) 2.963 3.795 ( -0.000 -4.981 0.577) 5.014 4.153 ( -0.000 -3.518 -3.148) 4.721 5.416 ( -0.000 -4.627 0.811) 4.697 12.679 ( -0.000 -0.142 0.324) 0.353 13.974 ( 0.000 0.688 0.247) 0.731 17.534 ( -0.000 0.810 1.279) 1.514 17.730 ( 0.000 -0.269 -2.333) 2.348 18.846 ( -0.000 -1.550 0.826) 1.757 26.871 ( -0.000 -0.101 -0.084) 0.131 31.357 ( -0.000 1.973 2.316) 3.042 31.549 ( 0.000 3.953 -1.294) 4.159 33.302 ( -0.000 -2.954 0.145) 2.958======================= Grid point 25 (12/165) =======================q-point: ( 0.39 -0.01 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.829 ( 3.819 11.234 -0.645) 11.883 2.483 ( -0.263 7.339 3.880) 8.306 2.703 ( -1.512 -3.986 -5.717) 7.132 2.917 ( -0.775 -6.070 0.156) 6.121 3.336 ( -10.800 1.368 2.210) 11.109 3.556 ( -3.837 -0.145 3.932) 5.496 3.919 ( 10.493 -3.288 2.242) 11.222 4.132 ( 0.705 1.992 -3.899) 4.434 5.253 ( -6.005 -4.732 6.052) 9.751 12.669 ( -1.094 0.360 0.064) 1.154 13.985 ( -0.297 0.669 -0.378) 0.823 17.569 ( 1.445 0.992 0.760) 1.911 17.713 ( -0.263 -0.923 -1.765) 2.009 18.835 ( 0.060 0.293 0.072) 0.307 26.869 ( 0.053 -0.113 0.028) 0.128 31.448 ( 3.446 2.674 -0.679) 4.414 31.686 ( 5.120 4.912 -5.182) 8.786 33.178 ( -6.198 -3.027 2.613) 7.376======================= Grid point 27 (13/165) =======================q-point: (-0.11 -0.01 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.759 ( 17.740 4.224 2.136) 18.360 1.066 ( 24.410 -3.163 -6.871) 25.556 2.014 ( 22.218 19.839 -21.308) 36.623 3.261 ( -4.085 -3.454 5.737) 7.844 3.389 ( -4.725 2.741 0.363) 5.474 3.586 ( 1.664 -4.948 2.009) 5.593 4.199 ( -7.376 7.473 4.279) 11.338 4.419 ( 2.358 -1.267 5.731) 6.326 5.474 ( -11.181 -14.072 -10.277) 20.704 12.663 ( -0.527 -1.608 -0.317) 1.722 13.951 ( 0.584 0.194 0.814) 1.021 17.533 ( 0.087 2.505 0.090) 2.508 17.753 ( 1.698 -0.704 2.095) 2.787 18.821 ( -1.618 0.759 -4.944) 5.257 26.879 ( -0.068 0.003 0.043) 0.081 31.196 ( 0.882 5.784 -2.539) 6.378 31.376 ( 9.030 -0.424 3.004) 9.526 33.343 ( -3.858 -3.119 -3.892) 6.305======================= Grid point 28 (14/165) =======================q-point: (-0.61 -0.01 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.068 ( 3.261 5.186 -2.742) 6.712 2.365 ( -7.598 -12.515 -0.751) 14.660 2.538 ( -1.032 -2.379 -1.291) 2.897 2.937 ( 1.475 4.551 3.242) 5.779 3.244 ( -7.222 8.418 0.601) 11.108 3.468 ( -4.535 -1.234 1.661) 4.985 3.959 ( 5.484 -6.369 0.999) 8.464 4.290 ( 5.152 5.565 -0.954) 7.643 5.015 ( -7.922 -4.430 8.024) 12.115 12.655 ( -1.511 0.921 -0.275) 1.791 13.988 ( -0.572 0.602 -0.893) 1.219 17.616 ( 1.688 0.133 -0.287) 1.718 17.695 ( -0.037 -0.343 -0.521) 0.625 18.848 ( -0.576 1.177 -0.051) 1.311 26.868 ( 0.034 -0.070 0.143) 0.163 31.555 ( 3.557 0.403 -2.417) 4.319 31.945 ( 9.659 4.820 -8.025) 13.451 32.953 ( -10.800 -1.453 4.816) 11.914======================= Grid point 29 (15/165) =======================q-point: (-0.61 -0.01 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.111 ( 1.854 -1.854 0.942) 2.786 2.156 ( 0.383 -0.383 -2.550) 2.607 2.499 ( 1.251 -1.251 -1.089) 2.078 3.008 ( -3.339 3.339 3.339) 5.784 3.330 ( -7.988 7.988 2.736) 11.623 3.340 ( -0.524 0.524 -2.478) 2.586 3.946 ( 5.277 -5.277 0.852) 7.512 4.445 ( 0.249 -0.249 0.068) 0.359 4.844 ( -1.786 1.786 8.067) 8.453 12.649 ( -1.368 1.368 -0.461) 1.988 13.988 ( -0.639 0.639 -1.100) 1.424 17.634 ( 1.022 -1.022 -1.282) 1.932 17.694 ( 0.019 -0.019 0.599) 0.599 18.854 ( -1.195 1.195 0.093) 1.693 26.868 ( 0.024 -0.024 0.191) 0.194 31.596 ( 2.060 -2.060 -3.094) 4.250 32.137 ( 5.034 -5.034 -10.271) 12.497 32.788 ( -7.608 7.608 7.100) 12.891======================= Grid point 30 (16/165) =======================q-point: (-0.11 -0.01 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.022 ( 17.116 -6.995 -9.994) 21.018 1.619 ( 18.355 9.295 -1.314) 20.616 2.751 ( 13.542 14.768 -8.280) 21.681 3.076 ( -4.463 -5.672 2.888) 7.774 3.301 ( -7.031 -0.172 1.096) 7.118 3.430 ( -3.692 -8.329 -0.136) 9.111 4.211 ( -5.990 6.305 6.877) 11.087 4.419 ( -0.584 -0.610 4.543) 4.621 4.959 ( -7.290 -15.319 -12.598) 21.131 12.621 ( -0.228 -1.552 -0.412) 1.622 13.968 ( 0.597 0.145 0.669) 0.909 17.589 ( 0.268 2.478 0.478) 2.537 17.739 ( 0.069 -1.593 -0.215) 1.609 18.834 ( -0.115 1.147 -1.028) 1.545 26.876 ( -0.158 -0.064 -0.021) 0.171 31.359 ( 2.514 6.332 -2.814) 7.371 31.586 ( 10.379 2.055 3.217) 11.059 33.180 ( -5.088 -4.459 -1.267) 6.883======================= Grid point 31 (17/165) =======================q-point: (-0.11 -0.01 0.41)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.257 ( 16.724 -3.123 -11.034) 20.278 2.078 ( 11.453 5.697 -7.331) 14.743 2.767 ( -12.766 -9.237 0.470) 15.764 2.848 ( -7.094 -9.564 1.259) 11.974 3.155 ( -5.681 -5.015 1.306) 7.690 3.376 ( 6.034 6.216 0.369) 8.671 4.235 ( 0.779 2.805 3.199) 4.325 4.386 ( -4.423 2.981 0.974) 5.422 4.656 ( -0.716 -8.172 -7.875) 11.371 12.597 ( 0.255 -0.973 -0.235) 1.033 13.979 ( 0.424 -0.088 0.472) 0.641 17.637 ( 0.305 1.660 0.337) 1.721 17.713 ( 0.114 -0.938 -0.297) 0.991 18.838 ( -0.492 -0.202 0.006) 0.532 26.871 ( -0.187 -0.104 -0.048) 0.219 31.522 ( 3.224 3.595 -3.242) 5.817 31.866 ( 10.168 4.707 1.935) 11.371 32.964 ( -6.656 -5.059 1.050) 8.426======================= Grid point 34 (18/165) =======================q-point: (-0.11 -0.01 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.510 ( 12.479 -3.672 -9.553) 16.139 2.143 ( -6.840 -7.088 -2.662) 10.204 2.402 ( 2.797 -2.101 -9.142) 9.789 2.662 ( -2.814 -1.552 0.036) 3.214 2.941 ( -2.342 -5.641 0.856) 6.167 3.544 ( 1.187 2.598 4.293) 5.156 4.332 ( -0.569 3.130 0.708) 3.259 4.390 ( -0.190 4.001 -0.205) 4.011 4.520 ( -0.359 -5.403 -3.397) 6.392 12.589 ( 0.512 -0.631 -0.034) 0.813 13.982 ( 0.319 -0.249 0.420) 0.583 17.666 ( 0.340 0.479 -0.019) 0.588 17.705 ( -0.097 -0.009 0.009) 0.098 18.817 ( -0.215 -0.670 0.005) 0.703 26.866 ( -0.097 -0.036 -0.043) 0.112 31.617 ( 2.211 0.296 -3.430) 4.091 32.137 ( 7.280 2.725 -1.002) 7.838 32.741 ( -5.928 -2.672 3.866) 7.565======================= Grid point 37 (19/165) =======================q-point: ( 0.39 -0.01 -0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.319 ( -10.854 9.717 16.016) 21.651 1.942 ( -16.377 -4.875 11.004) 20.324 2.789 ( 2.832 -0.298 -6.105) 6.736 3.101 ( -4.902 1.467 3.729) 6.331 3.287 ( 0.398 1.490 4.211) 4.484 3.539 ( -2.591 -4.453 -3.184) 6.057 3.940 ( 4.358 0.674 -2.159) 4.910 4.278 ( 4.555 4.316 -0.987) 6.353 5.409 ( 3.044 -8.114 -4.325) 9.685 12.675 ( 0.604 -1.084 0.717) 1.433 13.961 ( -0.335 -0.163 0.794) 0.877 17.542 ( -0.095 1.593 1.007) 1.887 17.720 ( -1.226 0.034 -1.933) 2.289 18.889 ( 2.715 -0.481 1.125) 2.978 26.873 ( 0.074 0.077 -0.154) 0.187 31.361 ( -1.579 2.670 3.619) 4.766 31.525 ( -2.859 4.382 4.552) 6.936 33.301 ( 3.096 -5.399 -2.163) 6.589======================= Grid point 40 (20/165) =======================q-point: ( 0.39 -0.01 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.476 ( -11.240 11.240 14.147) 21.279 1.534 ( -4.634 4.634 18.877) 19.982 2.833 ( 3.416 -3.416 -11.145) 12.147 3.035 ( -7.987 7.987 12.504) 16.850 3.390 ( 0.297 -0.297 -2.450) 2.486 3.401 ( 1.448 -1.448 -1.372) 2.465 3.987 ( 2.917 -2.917 -3.584) 5.464 4.409 ( -1.173 1.173 0.235) 1.676 5.317 ( 7.145 -7.145 -6.163) 11.836 12.668 ( 1.146 -1.146 1.031) 1.920 13.956 ( 0.093 -0.093 1.021) 1.029 17.567 ( -0.730 0.730 0.239) 1.060 17.701 ( -1.367 1.367 -1.115) 2.232 18.915 ( 1.975 -1.975 0.912) 2.938 26.875 ( -0.015 0.015 -0.184) 0.185 31.371 ( -2.755 2.755 2.555) 4.659 31.560 ( -4.026 4.026 8.781) 10.466 33.264 ( 5.427 -5.427 -3.167) 8.302======================= Grid point 43 (21/165) =======================q-point: (-0.23 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.655 ( 0.000 -11.222 -14.106) 18.025 1.455 ( -0.000 -18.565 -12.611) 22.444 2.266 ( 0.000 -20.321 -26.171) 33.134 3.152 ( -0.000 3.572 9.509) 10.157 3.325 ( 0.000 2.830 1.214) 3.080 3.571 ( -0.000 -5.196 4.176) 6.666 4.111 ( 0.000 8.791 -0.291) 8.796 4.332 ( -0.000 0.887 3.252) 3.371 5.689 ( 0.000 7.240 3.067) 7.863 12.687 ( 0.000 0.627 -0.476) 0.787 13.945 ( 0.000 -0.054 -0.418) 0.421 17.508 ( 0.000 0.315 -0.682) 0.751 17.707 ( -0.000 -4.292 2.414) 4.925 18.918 ( 0.000 4.381 -3.854) 5.835 26.877 ( -0.000 0.058 0.137) 0.149 31.213 ( 0.000 -0.496 -5.451) 5.473 31.353 ( -0.000 -5.397 -1.131) 5.515 33.438 ( 0.000 3.707 -0.745) 3.781======================= Grid point 44 (22/165) =======================q-point: ( 0.28 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.025 ( 0.000 22.387 0.801) 22.401 1.822 ( 0.000 17.830 8.683) 19.832 2.612 ( -0.000 13.307 18.046) 22.422 3.111 ( 0.000 0.110 -5.278) 5.279 3.248 ( -0.000 -4.773 -0.306) 4.783 3.656 ( 0.000 3.098 -2.571) 4.026 3.933 ( -0.000 -8.689 0.255) 8.692 4.303 ( 0.000 -2.048 -5.594) 5.957 5.523 ( -0.000 -9.193 2.965) 9.659 12.677 ( -0.000 -0.339 0.264) 0.430 13.955 ( 0.000 0.843 -0.134) 0.854 17.507 ( -0.000 0.257 0.347) 0.432 17.762 ( 0.000 1.343 -1.838) 2.276 18.851 ( -0.000 -2.329 3.034) 3.825 26.875 ( -0.000 -0.118 -0.113) 0.164 31.245 ( -0.000 2.635 3.812) 4.634 31.479 ( 0.000 7.099 -2.924) 7.678 33.359 ( -0.000 -4.249 1.973) 4.685======================= Grid point 45 (23/165) =======================q-point: ( 0.28 -0.03 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.500 ( 1.812 19.243 -0.649) 19.339 2.122 ( -2.243 17.999 6.807) 19.373 2.800 ( 1.706 -0.125 0.592) 1.810 3.118 ( -0.527 -7.655 -1.860) 7.896 3.179 ( -1.222 5.307 6.111) 8.186 3.536 ( -8.683 -3.964 1.138) 9.613 3.928 ( 8.974 -1.726 -0.159) 9.139 4.257 ( 0.333 -3.014 -6.288) 6.981 5.246 ( -8.018 -8.146 8.031) 13.970 12.660 ( -1.280 0.128 0.259) 1.312 13.974 ( -0.126 1.014 -0.407) 1.100 17.541 ( 1.913 0.790 -0.009) 2.070 17.760 ( -0.889 -0.391 -1.124) 1.485 18.830 ( 0.524 -0.489 1.066) 1.285 26.872 ( 0.034 -0.188 -0.035) 0.194 31.362 ( 4.303 4.103 1.974) 6.265 31.658 ( 2.372 8.623 -6.008) 10.774 33.213 ( -4.881 -5.286 2.879) 7.749======================= Grid point 46 (24/165) =======================q-point: (-0.23 -0.03 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.825 ( 3.199 -3.199 -19.661) 20.175 0.980 ( 3.489 -3.489 -20.764) 21.342 2.077 ( 18.479 -18.479 -26.576) 37.272 3.185 ( -3.678 3.678 9.000) 10.395 3.430 ( 2.076 -2.076 4.862) 5.680 3.437 ( 1.084 -1.084 1.681) 2.276 4.218 ( -4.319 4.319 2.266) 6.515 4.362 ( 0.862 -0.862 0.073) 1.222 5.731 ( -6.634 6.634 6.582) 11.460 12.691 ( -0.872 0.872 -0.811) 1.477 13.948 ( -0.500 0.500 -0.843) 1.100 17.533 ( 0.628 -0.628 -0.615) 1.080 17.632 ( 3.661 -3.661 1.926) 5.524 18.978 ( -3.304 3.304 -2.811) 5.453 26.878 ( 0.008 -0.008 0.140) 0.141 31.239 ( 1.079 -1.079 -3.354) 3.685 31.283 ( 2.320 -2.320 -6.258) 7.066 33.469 ( -3.452 3.452 0.172) 4.884======================= Grid point 48 (25/165) =======================q-point: ( 0.28 -0.03 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.823 ( -2.289 14.551 3.862) 15.228 2.437 ( 0.993 8.490 4.619) 9.716 2.721 ( -5.878 -6.093 1.197) 8.551 2.803 ( -6.600 -6.433 -1.830) 9.396 3.159 ( -5.763 -0.176 -1.082) 5.866 3.420 ( -0.626 1.483 3.159) 3.545 4.087 ( 9.194 -4.578 0.621) 10.289 4.231 ( 1.040 2.121 -3.964) 4.614 4.945 ( -8.337 -4.981 9.198) 13.376 12.639 ( -1.569 0.735 0.115) 1.736 13.987 ( -0.432 0.869 -0.602) 1.142 17.601 ( 2.180 0.912 -0.094) 2.365 17.727 ( -0.940 -0.712 -0.764) 1.405 18.836 ( -0.046 0.263 -0.031) 0.269 26.869 ( -0.001 -0.192 0.065) 0.203 31.539 ( 4.722 3.400 0.334) 5.828 31.925 ( 5.629 10.026 -6.053) 12.994 32.963 ( -8.243 -6.332 2.784) 10.761======================= Grid point 49 (26/165) =======================q-point: ( 0.28 -0.03 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( -3.557 9.878 4.416) 11.390 2.189 ( -8.295 -8.433 1.949) 11.989 2.576 ( 0.790 -2.905 -1.087) 3.201 2.828 ( -3.245 6.559 9.254) 11.798 3.076 ( -7.021 5.843 1.315) 9.229 3.425 ( 0.258 -0.820 -3.570) 3.672 4.089 ( 6.026 -7.035 -2.124) 9.503 4.391 ( 3.992 4.537 0.139) 6.045 4.717 ( -5.917 -2.974 7.471) 9.984 12.629 ( -1.429 1.176 -0.130) 1.856 13.992 ( -0.673 0.767 -0.766) 1.275 17.657 ( 1.670 0.694 -0.240) 1.824 17.696 ( -0.703 -0.847 -0.375) 1.163 18.835 ( -0.803 0.641 -0.069) 1.029 26.866 ( 0.011 -0.099 0.120) 0.156 31.656 ( 2.088 1.029 -1.306) 2.669 32.270 ( 8.492 9.496 -3.874) 13.315 32.641 ( -10.841 -6.356 2.104) 12.742======================= Grid point 50 (27/165) =======================q-point: (-0.23 -0.03 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.116 ( 18.174 8.017 -3.685) 20.203 1.729 ( 20.668 -6.479 -10.603) 24.115 2.725 ( 9.195 9.198 -13.035) 18.414 3.082 ( 1.322 -2.583 4.198) 5.103 3.267 ( -6.071 1.314 0.460) 6.229 3.581 ( 0.146 -6.375 1.193) 6.488 3.992 ( -5.072 4.432 3.027) 7.385 4.320 ( -2.792 1.891 3.781) 5.066 5.411 ( -8.286 -10.410 -4.237) 13.963 12.663 ( -0.331 -1.336 -0.476) 1.457 13.955 ( 0.809 0.011 0.208) 0.836 17.532 ( 0.101 2.194 -0.078) 2.198 17.754 ( 1.084 -0.719 1.409) 1.918 18.854 ( -1.956 0.259 -2.405) 3.111 26.876 ( -0.126 0.049 0.088) 0.162 31.295 ( 2.611 4.799 -3.330) 6.398 31.497 ( 7.392 1.693 1.820) 7.798 33.310 ( -4.380 -4.634 -1.363) 6.520======================= Grid point 51 (28/165) =======================q-point: (-0.23 -0.03 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 804Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.524 ( 14.657 0.336 -8.819) 17.109 2.123 ( 19.797 3.149 -6.891) 21.197 2.809 ( -4.573 -1.103 3.022) 5.591 3.035 ( -10.845 -8.530 -0.470) 13.805 3.171 ( 0.127 0.120 0.713) 0.734 3.392 ( 0.008 -4.732 -2.724) 5.460 4.087 ( 2.212 6.196 2.003) 6.877 4.286 ( -5.490 3.163 2.686) 6.882 5.040 ( -4.787 -11.714 -8.116) 15.034 12.630 ( 0.180 -1.574 -0.416) 1.638 13.971 ( 0.779 -0.151 0.456) 0.915 17.587 ( 0.500 2.457 0.185) 2.514 17.738 ( -0.292 -1.189 0.508) 1.326 18.839 ( -0.575 0.277 -0.388) 0.747 26.873 ( -0.195 -0.015 -0.009) 0.196 31.477 ( 2.835 6.679 -2.755) 7.762 31.724 ( 9.791 4.059 3.536) 11.173 33.085 ( -5.748 -7.426 -0.668) 9.415======================= Grid point 54 (29/165) =======================q-point: (-0.23 -0.03 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.780 ( 12.615 -1.811 -10.658) 16.613 2.390 ( -6.778 -7.803 -4.170) 11.146 2.595 ( 1.396 -2.307 -3.781) 4.644 2.715 ( -0.054 -3.190 -0.915) 3.319 3.043 ( -2.192 -6.019 1.256) 6.528 3.419 ( 1.568 0.288 2.746) 3.175 4.226 ( -4.961 4.628 1.749) 7.007 4.295 ( 3.124 5.458 0.030) 6.289 4.770 ( -2.147 -8.774 -6.926) 11.383 12.610 ( 0.664 -1.283 -0.102) 1.448 13.979 ( 0.585 -0.399 0.590) 0.922 17.643 ( 0.671 1.792 -0.010) 1.913 17.710 ( -0.493 -0.671 0.371) 0.912 18.829 ( -0.114 -0.546 0.094) 0.566 26.868 ( -0.150 -0.050 -0.068) 0.173 31.635 ( 1.113 4.577 -2.538) 5.351 32.047 ( 11.647 6.170 2.201) 13.363 32.790 ( -7.561 -8.532 1.180) 11.461======================= Grid point 55 (30/165) =======================q-point: (-0.23 -0.03 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.911 ( 6.990 -6.990 -9.707) 13.854 2.103 ( -0.607 0.607 -2.973) 3.094 2.607 ( -1.963 1.963 0.607) 2.842 2.742 ( 5.050 -5.050 -11.937) 13.910 2.951 ( 4.631 -4.631 -0.130) 6.551 3.431 ( -0.171 0.171 6.971) 6.975 4.213 ( -6.376 6.376 1.315) 9.112 4.437 ( 0.356 -0.356 -0.145) 0.524 4.620 ( 2.917 -2.917 -5.665) 7.008 12.604 ( 0.987 -0.987 0.076) 1.397 13.980 ( 0.507 -0.507 0.657) 0.973 17.677 ( 0.215 -0.215 -0.343) 0.458 17.691 ( -0.664 0.664 0.575) 1.101 18.821 ( 0.516 -0.516 0.004) 0.729 26.866 ( -0.027 0.027 -0.084) 0.093 31.693 ( -1.531 1.531 -2.338) 3.187 32.354 ( 6.404 -6.404 -5.507) 10.599 32.504 ( -3.512 3.512 8.609) 9.940======================= Grid point 61 (31/165) =======================q-point: ( 0.28 -0.03 -0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( -7.349 16.108 12.519) 21.684 1.311 ( -20.536 -9.843 15.308) 27.440 2.447 ( -17.254 14.374 21.945) 31.399 3.112 ( 3.236 -3.411 -9.184) 10.318 3.370 ( 4.192 3.429 -1.602) 5.648 3.533 ( -4.158 -3.591 -3.242) 6.379 4.112 ( 6.089 -0.299 -3.658) 7.109 4.360 ( 1.102 2.492 -1.207) 2.980 5.577 ( 8.214 -10.163 -0.567) 13.080 12.673 ( 0.752 -1.194 0.725) 1.586 13.944 ( -0.214 -0.029 0.231) 0.316 17.534 ( 0.234 2.060 0.261) 2.089 17.710 ( -3.346 0.394 -2.057) 3.947 18.907 ( 3.326 -0.985 3.394) 4.853 26.877 ( 0.048 0.047 -0.122) 0.139 31.257 ( -1.190 4.137 3.441) 5.511 31.366 ( -5.569 1.274 2.792) 6.358 33.392 ( 3.997 -4.091 0.600) 5.751======================= Grid point 64 (32/165) =======================q-point: (-0.34 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 0.000 -12.503 -17.244) 21.300 2.002 ( -0.000 -14.538 -9.628) 17.437 2.787 ( -0.000 1.660 2.426) 2.940 3.090 ( -0.000 -5.859 -3.243) 6.697 3.264 ( 0.000 -1.655 -3.697) 4.051 3.584 ( -0.000 -4.860 4.679) 6.746 3.935 ( 0.000 8.435 0.144) 8.436 4.231 ( 0.000 3.644 2.049) 4.181 5.495 ( -0.000 3.029 5.607) 6.373 12.686 ( 0.000 0.561 -0.602) 0.823 13.963 ( 0.000 -0.302 -0.901) 0.950 17.524 ( 0.000 -0.078 -1.425) 1.427 17.720 ( -0.000 -1.496 2.315) 2.757 18.894 ( 0.000 3.090 -1.359) 3.375 26.872 ( -0.000 0.072 0.158) 0.173 31.335 ( 0.000 -0.283 -5.494) 5.501 31.477 ( -0.000 -3.175 -2.677) 4.153 33.358 ( 0.000 2.705 1.964) 3.343======================= Grid point 65 (33/165) =======================q-point: ( 0.16 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.665 ( 0.000 25.747 -14.425) 29.513 1.220 ( 0.000 22.891 10.755) 25.292 1.738 ( -0.000 25.348 27.079) 37.092 3.311 ( 0.000 -4.560 -6.266) 7.750 3.339 ( -0.000 -3.414 -0.309) 3.428 3.646 ( 0.000 3.167 -3.392) 4.640 4.104 ( -0.000 -8.579 0.433) 8.590 4.431 ( 0.000 1.781 -7.021) 7.243 5.635 ( -0.000 -11.557 8.053) 14.086 12.683 ( -0.000 -0.425 -0.045) 0.427 13.950 ( 0.000 0.607 -0.757) 0.970 17.501 ( -0.000 0.095 0.099) 0.138 17.761 ( 0.000 2.614 -2.981) 3.965 18.811 ( -0.000 -2.793 6.596) 7.163 26.879 ( 0.000 -0.065 -0.075) 0.099 31.132 ( -0.000 1.483 2.854) 3.217 31.384 ( 0.000 8.669 -3.884) 9.499 33.379 ( -0.000 -4.110 4.834) 6.345======================= Grid point 66 (34/165) =======================q-point: ( 0.16 -0.04 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( -3.508 21.638 -7.320) 23.110 1.544 ( -4.504 23.082 7.695) 24.744 2.428 ( 16.273 18.631 14.665) 28.757 3.169 ( -3.483 -4.796 -3.352) 6.810 3.283 ( 1.566 -5.711 -1.094) 6.022 3.589 ( -7.311 -1.646 0.176) 7.496 4.044 ( 8.865 -7.340 -1.908) 11.666 4.441 ( -0.961 -0.093 -8.353) 8.409 5.257 ( -12.460 -10.748 10.487) 19.513 12.656 ( -1.687 -0.160 0.161) 1.703 13.966 ( 0.058 0.839 -0.727) 1.111 17.536 ( 2.468 0.302 -0.382) 2.516 17.771 ( -1.411 0.297 -0.347) 1.483 18.804 ( 1.561 -0.200 2.367) 2.843 26.877 ( -0.004 -0.154 -0.031) 0.157 31.239 ( 4.888 3.372 2.163) 6.320 31.573 ( -0.062 10.518 -4.786) 11.556 33.257 ( -3.071 -4.948 3.364) 6.725======================= Grid point 67 (35/165) =======================q-point: (-0.34 -0.04 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( 11.545 -0.906 -21.704) 24.600 1.615 ( -6.687 -15.752 -15.300) 22.955 2.822 ( 6.845 -4.983 -10.233) 13.281 2.934 ( -1.040 -4.389 3.061) 5.451 3.328 ( 3.245 2.083 2.619) 4.661 3.462 ( -2.099 -4.441 4.140) 6.424 4.061 ( -3.901 6.672 1.848) 7.946 4.348 ( 4.141 2.248 0.278) 4.720 5.462 ( -6.291 2.310 10.529) 12.481 12.690 ( -0.952 0.932 -0.957) 1.641 13.961 ( -0.335 0.366 -1.407) 1.492 17.546 ( 1.281 0.340 -0.927) 1.618 17.676 ( 0.862 -3.040 1.397) 3.455 18.949 ( -1.293 3.063 -0.973) 3.465 26.874 ( 0.061 0.021 0.198) 0.208 31.339 ( 0.401 -0.504 -5.343) 5.381 31.475 ( 4.090 -2.326 -7.592) 8.932 33.366 ( -4.213 3.379 3.059) 6.207======================= Grid point 69 (36/165) =======================q-point: ( 0.16 -0.04 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( -10.485 20.252 3.112) 23.017 1.978 ( 3.648 17.068 7.101) 18.843 2.847 ( 0.655 -4.277 -1.250) 4.504 3.035 ( -5.492 -3.928 -0.150) 6.754 3.185 ( 2.082 -1.259 -0.449) 2.474 3.343 ( -5.538 -3.266 2.029) 6.742 4.118 ( 8.494 -2.830 -0.990) 9.008 4.380 ( -1.765 -2.832 -6.960) 7.719 4.847 ( -10.527 -4.725 10.928) 15.892 12.624 ( -1.662 0.422 0.229) 1.730 13.981 ( -0.157 0.750 -0.518) 0.925 17.595 ( 2.437 0.408 -0.490) 2.519 17.739 ( -1.571 -0.064 0.202) 1.585 18.831 ( 0.856 -0.013 0.327) 0.917 26.872 ( -0.052 -0.223 0.030) 0.231 31.428 ( 5.380 4.415 1.880) 7.209 31.807 ( 1.391 11.456 -4.010) 12.217 33.061 ( -4.576 -6.840 1.478) 8.362======================= Grid point 70 (37/165) =======================q-point: ( 0.16 -0.04 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.623 ( -7.596 18.739 5.091) 20.851 2.257 ( -2.708 3.236 7.926) 8.979 2.518 ( -9.724 -7.269 2.479) 12.391 2.725 ( -4.891 -5.564 -0.546) 7.428 3.066 ( -6.135 -2.558 -0.981) 6.719 3.468 ( 4.896 2.749 -1.956) 5.946 4.255 ( 6.910 -2.743 -0.867) 7.485 4.314 ( 0.993 0.985 -2.133) 2.550 4.633 ( -5.850 -1.953 6.471) 8.939 12.608 ( -1.247 0.871 0.069) 1.523 13.989 ( -0.422 0.646 -0.441) 0.888 17.645 ( 1.560 0.587 -0.223) 1.682 17.713 ( -0.812 -0.198 0.010) 0.836 18.831 ( -0.566 -0.100 -0.056) 0.577 26.867 ( -0.042 -0.179 0.055) 0.192 31.596 ( 2.040 4.261 1.308) 4.902 32.077 ( 2.733 10.800 -0.872) 11.175 32.813 ( -4.320 -8.339 -1.055) 9.451======================= Grid point 72 (38/165) =======================q-point: (-0.34 -0.04 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.575 ( 13.552 6.438 -8.010) 17.008 2.254 ( 14.297 -1.763 -6.947) 15.993 2.747 ( -1.541 -0.959 5.201) 5.509 3.062 ( -6.421 0.463 3.513) 7.334 3.324 ( 1.392 -5.901 -6.929) 9.207 3.555 ( -0.154 -6.443 -0.776) 6.492 3.919 ( 1.643 7.665 0.953) 7.897 4.176 ( -5.073 2.499 2.136) 6.045 5.339 ( -3.896 -7.358 -1.334) 8.432 12.667 ( -0.135 -1.128 -0.396) 1.203 13.971 ( 0.648 -0.202 -0.193) 0.706 17.551 ( 0.745 1.604 -1.039) 2.051 17.727 ( -0.344 -0.295 1.993) 2.044 18.846 ( -1.400 0.021 -0.618) 1.531 26.871 ( -0.110 0.064 0.075) 0.148 31.399 ( 2.195 4.088 -1.754) 4.961 31.594 ( 4.070 4.285 0.212) 5.914 33.240 ( -3.090 -5.970 0.191) 6.725======================= Grid point 73 (39/165) =======================q-point: ( 0.16 -0.04 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.766 ( -12.350 12.350 4.803) 18.113 2.058 ( 0.187 -0.187 1.563) 1.585 2.493 ( -5.050 5.050 11.450) 13.495 2.611 ( 1.904 -1.904 0.065) 2.693 2.960 ( -3.927 3.927 -0.542) 5.581 3.540 ( 1.518 -1.518 -3.905) 4.457 4.252 ( 4.935 -4.935 -2.501) 7.413 4.435 ( -0.329 0.329 0.073) 0.471 4.511 ( -1.218 1.218 5.101) 5.384 12.605 ( -1.048 1.048 -0.031) 1.483 13.991 ( -0.572 0.572 -0.442) 0.922 17.673 ( -0.158 0.158 0.146) 0.267 17.699 ( 0.342 -0.342 -0.298) 0.568 18.821 ( -0.564 0.564 -0.016) 0.797 26.865 ( 0.056 -0.056 0.058) 0.098 31.662 ( -2.039 2.039 0.905) 3.022 32.263 ( -4.611 4.611 3.518) 7.409 32.637 ( 3.636 -3.636 -4.789) 7.027======================= Grid point 76 (40/165) =======================q-point: (-0.34 -0.04 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.925 ( 8.824 5.263 -5.538) 11.671 2.476 ( 5.585 -0.481 -1.125) 5.717 2.647 ( -8.256 -4.408 6.309) 11.287 2.879 ( -1.250 -3.191 -6.024) 6.931 3.129 ( 1.153 -8.314 1.952) 8.617 3.475 ( 0.811 -4.621 -2.152) 5.162 4.103 ( -6.903 6.670 -0.964) 9.647 4.173 ( 5.314 4.490 2.076) 7.260 5.091 ( -3.167 -9.680 -5.433) 11.543 12.641 ( 0.404 -1.553 -0.091) 1.607 13.977 ( 0.538 -0.436 0.390) 0.795 17.606 ( 0.744 2.094 -0.556) 2.291 17.706 ( -0.708 -0.386 1.220) 1.463 18.835 ( 0.079 -0.172 0.052) 0.196 26.870 ( -0.110 0.013 -0.043) 0.119 31.546 ( 0.735 6.208 -0.347) 6.261 31.824 ( 6.565 8.262 3.904) 11.252 33.006 ( -3.405 -10.576 -1.518) 11.214======================= Grid point 77 (41/165) =======================q-point: ( 0.66 -0.04 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.126 ( 3.569 1.922 -6.226) 7.429 2.220 ( -8.705 -5.899 -0.668) 10.536 2.539 ( -2.122 1.243 1.880) 3.095 2.930 ( 3.658 -2.953 -1.468) 4.925 3.118 ( 10.909 -4.595 -2.051) 12.013 3.363 ( -1.197 -5.452 2.462) 6.101 4.072 ( -6.990 6.047 -0.451) 9.253 4.392 ( 4.737 4.434 0.015) 6.488 4.850 ( -1.655 -8.004 -5.810) 10.028 12.625 ( 0.948 -1.386 0.241) 1.696 13.977 ( 0.484 -0.533 0.733) 1.028 17.650 ( -0.418 1.628 0.532) 1.763 17.693 ( 0.011 -0.257 -0.093) 0.274 18.834 ( 0.710 -0.739 -0.008) 1.025 26.868 ( -0.033 -0.020 -0.124) 0.130 31.644 ( -2.569 5.135 -0.188) 5.745 32.147 ( 4.517 9.983 8.135) 13.647 32.710 ( -0.406 -12.954 -4.517) 13.725======================= Grid point 83 (42/165) =======================q-point: ( 0.16 -0.04 -0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.579 ( -14.788 14.788 1.147) 20.944 0.585 ( -4.916 4.916 18.738) 19.986 1.557 ( -22.960 22.960 26.210) 41.729 3.329 ( 2.821 -2.821 -5.732) 6.984 3.452 ( 0.098 -0.098 0.228) 0.267 3.542 ( -1.434 1.434 -6.473) 6.784 4.301 ( 0.479 -0.479 -7.303) 7.334 4.363 ( -0.739 0.739 -0.061) 1.047 5.711 ( 12.157 -12.157 9.577) 19.680 12.678 ( 0.951 -0.951 0.461) 1.422 13.944 ( -0.115 0.115 -0.486) 0.512 17.525 ( -1.017 1.017 0.264) 1.462 17.700 ( -3.322 3.322 -5.281) 7.069 18.873 ( 3.466 -3.466 8.299) 9.639 26.880 ( 0.006 -0.006 -0.060) 0.061 31.188 ( -2.298 2.298 3.321) 4.646 31.227 ( -3.399 3.399 -2.301) 5.330 33.421 ( 3.970 -3.970 5.290) 7.714======================= Grid point 85 (43/165) =======================q-point: (-0.45 -0.05 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.720 ( 0.000 -3.901 -13.725) 14.269 2.419 ( -0.000 -10.146 -7.378) 12.545 2.653 ( -0.000 -0.567 5.168) 5.199 2.972 ( 0.000 5.640 4.800) 7.406 3.503 ( 0.000 -1.149 -2.843) 3.066 3.612 ( -0.000 -7.422 3.831) 8.352 3.798 ( 0.000 4.104 0.404) 4.124 4.134 ( 0.000 4.228 -1.103) 4.369 5.365 ( -0.000 -1.312 5.863) 6.008 12.686 ( 0.000 0.457 -0.353) 0.577 13.984 ( 0.000 0.028 -0.794) 0.794 17.563 ( 0.000 -0.308 -1.341) 1.375 17.691 ( -0.000 -0.106 1.225) 1.230 18.856 ( 0.000 1.941 -0.268) 1.959 26.869 ( -0.000 0.006 0.110) 0.110 31.416 ( 0.000 1.568 -3.836) 4.145 31.578 ( 0.000 -0.067 -4.081) 4.081 33.274 ( -0.000 0.421 2.940) 2.970======================= Grid point 86 (44/165) =======================q-point: ( 0.05 -0.05 0.05)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.486 ( 0.000 24.135 0.000) 24.135 0.555 ( 0.000 27.394 0.000) 27.394 0.690 ( 0.000 33.865 0.000) 33.865 3.395 ( -0.000 -1.726 -0.000) 1.726 3.453 ( -0.000 -2.725 -0.000) 2.725 3.678 ( 0.000 0.287 0.000) 0.287 4.252 ( -0.000 -6.860 -0.000) 6.860 4.479 ( 0.000 3.511 0.000) 3.511 5.656 ( -0.000 -5.211 -0.000) 5.211 12.692 ( -0.000 -0.279 -0.000) 0.279 13.952 ( 0.000 0.319 0.000) 0.319 17.498 ( 0.000 0.070 0.000) 0.070 17.804 ( -0.000 -0.166 -0.000) 0.166 18.711 ( 0.000 0.501 0.000) 0.501 26.880 ( -0.000 -0.016 -0.000) 0.016 31.093 ( -0.000 -0.562 -0.000) 0.562 31.290 ( 0.000 6.074 0.000) 6.074 33.349 ( -0.000 -1.132 -0.000) 1.132======================= Grid point 87 (45/165) =======================q-point: ( 0.05 -0.05 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.758 ( -17.348 25.480 0.000) 30.825 1.083 ( 10.871 18.831 0.000) 21.744 1.744 ( 24.743 27.392 0.000) 36.912 3.321 ( -2.929 -5.202 -0.000) 5.970 3.389 ( 1.554 -3.679 -0.000) 3.994 3.606 ( -5.730 -0.445 0.000) 5.747 4.240 ( 10.721 -8.693 -0.000) 13.802 4.524 ( -1.317 3.069 0.000) 3.340 5.315 ( -16.305 -9.409 0.000) 18.825 12.660 ( -1.881 -0.418 0.000) 1.926 13.963 ( 0.169 0.506 0.000) 0.534 17.535 ( 2.617 0.282 -0.000) 2.632 17.777 ( -1.775 -0.279 0.000) 1.797 18.760 ( 2.655 0.864 -0.000) 2.792 26.879 ( -0.028 -0.072 -0.000) 0.078 31.170 ( 5.762 0.994 -0.000) 5.847 31.421 ( -1.248 9.402 0.000) 9.484 33.291 ( -1.853 -2.756 -0.000) 3.321======================= Grid point 88 (46/165) =======================q-point: (-0.45 -0.05 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.687 ( 6.145 -4.763 -20.541) 21.963 2.147 ( -4.058 -12.858 -9.577) 16.539 2.625 ( -1.964 1.014 8.959) 9.228 3.093 ( 1.036 4.555 3.530) 5.854 3.415 ( -0.007 -3.532 -4.939) 6.072 3.465 ( -1.116 -5.651 3.057) 6.521 3.906 ( -1.164 4.678 1.435) 5.029 4.271 ( 4.982 4.541 -0.252) 6.746 5.258 ( -5.921 -2.710 10.570) 12.415 12.689 ( -0.968 0.899 -0.729) 1.509 13.984 ( -0.354 0.323 -1.471) 1.547 17.569 ( 0.886 -0.147 -1.550) 1.791 17.687 ( 0.591 -0.874 1.238) 1.626 18.900 ( -0.698 2.662 -0.107) 2.754 26.870 ( 0.074 0.011 0.200) 0.214 31.449 ( 0.127 0.642 -5.498) 5.537 31.654 ( 6.559 0.169 -8.237) 10.530 33.231 ( -5.648 1.848 4.838) 7.663======================= Grid point 89 (47/165) =======================q-point: (-0.45 -0.05 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.789 ( 5.890 -5.890 -17.212) 19.122 1.857 ( 4.221 -4.221 -13.361) 14.634 2.621 ( -2.671 2.671 9.793) 10.496 3.167 ( 0.019 -0.019 0.073) 0.077 3.362 ( -0.025 0.025 2.401) 2.401 3.394 ( 4.340 -4.340 -3.380) 7.008 3.937 ( -3.870 3.870 1.692) 5.729 4.413 ( 1.217 -1.217 -0.158) 1.728 5.128 ( -2.620 2.620 12.476) 13.015 12.688 ( -1.214 1.214 -0.945) 1.959 13.983 ( -0.541 0.541 -1.730) 1.892 17.579 ( 0.465 -0.465 -1.028) 1.220 17.683 ( 1.279 -1.279 0.651) 1.923 18.921 ( -1.928 1.928 0.137) 2.729 26.871 ( 0.038 -0.038 0.244) 0.250 31.454 ( 0.375 -0.375 -5.818) 5.843 31.744 ( 4.322 -4.322 -9.917) 11.650 33.179 ( -5.545 5.545 5.399) 9.521======================= Grid point 90 (48/165) =======================q-point: ( 0.05 -0.05 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.916 ( -12.961 21.570 0.000) 25.165 1.614 ( 8.846 14.239 0.000) 16.763 2.660 ( 18.222 18.438 0.000) 25.923 3.104 ( -6.029 -6.426 -0.000) 8.811 3.314 ( -0.236 -6.241 -0.000) 6.245 3.428 ( -8.058 -4.297 0.000) 9.132 4.276 ( 10.049 -9.243 -0.000) 13.653 4.537 ( -1.627 0.014 0.000) 1.627 4.762 ( -18.756 -5.482 0.000) 19.540 12.617 ( -1.616 -0.135 0.000) 1.622 13.976 ( 0.079 0.477 0.000) 0.484 17.595 ( 2.486 0.313 -0.000) 2.506 17.735 ( -1.807 -0.078 0.000) 1.808 18.823 ( 1.765 0.430 -0.000) 1.816 26.876 ( -0.086 -0.160 -0.000) 0.182 31.331 ( 5.779 2.839 -0.000) 6.439 31.624 ( 1.368 10.558 0.000) 10.646 33.163 ( -3.255 -4.848 -0.000) 5.839======================= Grid point 91 (49/165) =======================q-point: ( 0.05 -0.05 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( -5.948 20.032 0.000) 20.896 1.999 ( 5.279 9.638 0.000) 10.990 2.772 ( -10.102 -13.341 -0.000) 16.735 2.858 ( -9.962 -7.028 -0.000) 12.192 3.170 ( -5.146 -5.765 -0.000) 7.728 3.379 ( 8.554 7.165 0.000) 11.159 4.273 ( 3.902 -3.006 -0.000) 4.926 4.411 ( -1.524 -3.191 -0.000) 3.536 4.555 ( -4.900 1.765 0.000) 5.209 12.594 ( -0.943 0.344 0.000) 1.004 13.984 ( -0.119 0.378 0.000) 0.396 17.641 ( 1.554 0.242 -0.000) 1.573 17.709 ( -0.916 0.259 0.000) 0.952 18.838 ( -0.118 -0.440 -0.000) 0.455 26.870 ( -0.105 -0.185 -0.000) 0.213 31.489 ( 2.847 3.844 0.000) 4.783 31.885 ( 3.915 9.713 0.000) 10.472 32.974 ( -3.926 -6.498 -0.000) 7.592======================= Grid point 94 (50/165) =======================q-point: ( 0.05 -0.05 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.412 ( -5.390 14.900 0.000) 15.845 2.112 ( -5.273 -4.694 -0.000) 7.059 2.308 ( -4.399 -0.355 0.000) 4.413 2.662 ( -1.654 -2.885 -0.000) 3.326 2.950 ( -5.778 -2.545 0.000) 6.314 3.587 ( 3.262 1.242 -0.000) 3.491 4.342 ( 1.348 0.851 -0.000) 1.594 4.388 ( 4.297 -1.115 -0.000) 4.440 4.484 ( -3.658 -0.572 0.000) 3.702 12.589 ( -0.613 0.556 0.000) 0.828 13.987 ( -0.258 0.318 0.000) 0.410 17.666 ( 0.387 0.267 -0.000) 0.470 17.705 ( 0.007 0.034 0.000) 0.035 18.817 ( -0.705 -0.228 0.000) 0.741 26.866 ( -0.029 -0.099 -0.000) 0.104 31.583 ( -0.665 3.125 0.000) 3.195 32.126 ( 2.302 6.095 0.000) 6.515 32.781 ( -1.735 -5.375 -0.000) 5.648======================= Grid point 96 (51/165) =======================q-point: ( 0.55 -0.05 -0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 410Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.824 ( 0.000 6.111 -0.000) 6.111 2.558 ( 0.000 -0.274 -0.000) 0.274 2.605 ( -0.000 -3.046 0.000) 3.046 2.920 ( 0.000 1.361 -0.000) 1.361 3.357 ( 0.000 -12.193 -0.000) 12.193 3.597 ( 0.000 -4.384 -0.000) 4.384 3.951 ( 0.000 10.720 -0.000) 10.720 4.086 ( 0.000 0.782 -0.000) 0.782 5.313 ( 0.000 -6.184 -0.000) 6.184 12.670 ( 0.000 -1.077 -0.000) 1.077 13.981 ( 0.000 -0.305 -0.000) 0.305 17.581 ( 0.000 1.323 -0.000) 1.323 17.691 ( 0.000 -0.004 -0.000) 0.004 18.836 ( 0.000 -0.004 -0.000) 0.004 26.869 ( 0.000 0.061 -0.000) 0.061 31.439 ( 0.000 3.816 0.000) 3.816 31.636 ( 0.000 5.534 -0.000) 5.534 33.203 ( 0.000 -6.520 -0.000) 6.520======================= Grid point 98 (52/165) =======================q-point: ( 0.55 -0.05 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 804Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.947 ( -4.020 9.579 9.394) 14.005 2.319 ( -12.157 -4.255 3.823) 13.436 2.588 ( -0.756 -1.988 -5.872) 6.245 3.000 ( 5.419 -0.188 -3.055) 6.224 3.227 ( 9.122 -8.745 2.222) 12.830 3.473 ( -2.140 -5.736 1.021) 6.207 3.998 ( -6.042 4.927 -2.546) 8.201 4.272 ( 6.462 6.213 0.837) 9.003 5.132 ( -1.215 -9.887 -3.619) 10.599 12.648 ( 0.561 -1.505 0.417) 1.660 13.973 ( 0.030 -0.417 0.601) 0.732 17.605 ( -0.778 1.677 0.803) 2.016 17.698 ( 0.466 0.198 -0.793) 0.941 18.847 ( 1.248 -0.484 0.044) 1.339 26.871 ( 0.028 0.028 -0.114) 0.121 31.524 ( -2.205 5.672 0.797) 6.138 31.800 ( 1.030 8.903 6.569) 11.112 33.033 ( 1.357 -10.702 -3.316) 11.286======================= Grid point 101 (53/165) =======================q-point: ( 0.55 -0.05 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( -3.809 3.809 10.650) 11.934 2.100 ( -8.745 8.745 3.319) 12.805 2.549 ( 0.750 -0.750 -6.522) 6.608 3.069 ( 6.350 -6.350 -2.686) 9.373 3.300 ( 3.035 -3.035 1.694) 4.614 3.322 ( 5.127 -5.127 2.686) 7.732 3.985 ( -5.000 5.000 -2.576) 7.526 4.445 ( -0.316 0.316 0.080) 0.454 4.972 ( 4.691 -4.691 -4.577) 8.060 12.638 ( 1.186 -1.186 0.641) 1.795 13.969 ( 0.252 -0.252 0.823) 0.897 17.614 ( -1.213 1.213 0.697) 1.852 17.707 ( 0.012 -0.012 -0.704) 0.704 18.856 ( 1.218 -1.218 -0.075) 1.725 26.871 ( 0.029 -0.029 -0.167) 0.172 31.559 ( -4.899 4.899 0.649) 6.959 31.930 ( -4.660 4.660 10.679) 12.549 32.914 ( 7.558 -7.558 -5.732) 12.128======================= Grid point 107 (54/165) =======================q-point: ( 0.44 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.788 ( 0.000 12.438 -2.918) 12.776 2.486 ( 0.000 7.404 4.666) 8.752 2.717 ( 0.000 -2.940 -5.118) 5.903 2.923 ( -0.000 -6.274 -1.763) 6.517 3.465 ( -0.000 2.896 4.563) 5.404 3.645 ( -0.000 -4.557 4.249) 6.230 3.745 ( -0.000 -0.516 1.399) 1.491 4.127 ( 0.000 1.343 -4.213) 4.422 5.316 ( -0.000 -5.381 6.240) 8.240 12.681 ( 0.000 0.324 0.043) 0.326 13.988 ( 0.000 0.717 -0.370) 0.807 17.554 ( 0.000 1.125 0.852) 1.412 17.716 ( 0.000 -1.028 -1.998) 2.247 18.834 ( 0.000 0.391 0.147) 0.418 26.868 ( -0.000 -0.110 0.018) 0.111 31.413 ( 0.000 3.509 -0.881) 3.618 31.633 ( 0.000 4.252 -5.784) 7.179 33.242 ( -0.000 -2.977 2.949) 4.190======================= Grid point 108 (55/165) =======================q-point: (-0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.461 ( 0.000 0.000 -23.288) 23.288 0.461 ( 0.000 0.000 -23.288) 23.288 0.791 ( 0.000 0.000 -39.899) 39.899 3.401 ( -0.000 -0.000 1.124) 1.124 3.401 ( -0.000 -0.000 1.124) 1.124 3.435 ( -0.000 -0.000 4.617) 4.617 4.348 ( -0.000 -0.000 0.161) 0.161 4.348 ( -0.000 -0.000 0.161) 0.161 6.074 ( -0.000 -0.000 7.768) 7.768 12.699 ( 0.000 0.000 -0.379) 0.379 13.954 ( 0.000 0.000 -0.537) 0.537 17.503 ( 0.000 0.000 -0.615) 0.615 17.503 ( 0.000 0.000 -0.615) 0.615 19.090 ( -0.000 -0.000 0.575) 0.575 26.880 ( -0.000 -0.000 0.070) 0.070 31.141 ( 0.000 0.000 -3.322) 3.322 31.141 ( 0.000 0.000 -3.322) 3.322 33.589 ( -0.000 -0.000 1.393) 1.393======================= Grid point 110 (56/165) =======================q-point: (-0.56 -0.06 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.013 ( 2.003 6.923 -10.098) 12.406 2.481 ( -3.168 -8.361 -0.414) 8.951 2.584 ( -3.428 -5.339 -3.110) 7.066 2.898 ( 1.984 3.603 3.942) 5.697 3.388 ( -6.932 2.120 2.798) 7.770 3.533 ( -1.600 -1.980 3.572) 4.387 3.846 ( 5.583 -1.873 1.736) 6.140 4.208 ( 2.708 4.299 -2.579) 5.698 5.148 ( -4.992 -5.763 9.876) 12.476 12.681 ( -1.020 0.834 -0.268) 1.345 13.998 ( -0.389 0.716 -0.997) 1.287 17.587 ( 1.115 0.671 -0.105) 1.306 17.695 ( 0.064 -0.844 -1.079) 1.371 18.856 ( -0.270 1.695 -0.071) 1.718 26.867 ( 0.056 -0.086 0.132) 0.167 31.506 ( 1.429 3.041 -3.557) 4.893 31.780 ( 6.313 4.166 -9.019) 11.771 33.127 ( -6.210 -1.785 5.340) 8.382======================= Grid point 111 (57/165) =======================q-point: (-0.56 -0.06 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.114 ( 0.797 -3.229 -9.993) 10.532 2.158 ( -3.510 -4.571 -2.167) 6.157 2.493 ( -0.324 -1.539 0.589) 1.680 3.034 ( 0.803 4.646 4.201) 6.315 3.347 ( -1.138 0.018 1.274) 1.708 3.459 ( -3.360 0.791 2.026) 4.003 3.878 ( 1.216 -0.894 0.436) 1.571 4.385 ( 4.864 3.628 -0.167) 6.070 4.922 ( -5.251 -4.401 10.680) 12.688 12.677 ( -1.422 1.283 -0.563) 1.996 14.002 ( -0.710 0.781 -1.424) 1.773 17.613 ( 1.008 -0.325 -1.298) 1.675 17.689 ( 0.482 -0.433 0.245) 0.693 18.878 ( -1.164 1.779 0.164) 2.133 26.867 ( 0.055 -0.049 0.219) 0.231 31.567 ( 0.754 0.806 -5.550) 5.658 31.993 ( 8.284 -0.372 -9.791) 12.831 32.966 ( -9.045 2.964 6.684) 11.631======================= Grid point 112 (58/165) =======================q-point: (-0.06 -0.06 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.785 ( 4.955 4.955 -15.758) 17.246 1.261 ( 16.663 16.663 4.183) 23.934 2.412 ( 19.118 19.118 -15.429) 31.130 3.177 ( -4.864 -4.864 5.280) 8.672 3.408 ( -2.189 -2.189 -0.586) 3.150 3.488 ( -3.674 -3.674 1.413) 5.385 4.299 ( -0.362 -0.362 13.241) 13.251 4.401 ( 1.011 1.011 -0.122) 1.435 5.171 ( -14.031 -14.031 -13.035) 23.742 12.634 ( -1.089 -1.089 -0.535) 1.631 13.958 ( 0.423 0.423 0.809) 1.006 17.575 ( 1.369 1.369 0.338) 1.965 17.741 ( -0.362 -0.362 0.560) 0.758 18.832 ( 0.317 0.317 -2.481) 2.521 26.878 ( -0.066 -0.066 -0.002) 0.094 31.311 ( 3.624 3.624 -3.430) 6.167 31.410 ( 5.784 5.784 3.287) 8.816 33.270 ( -4.061 -4.061 -2.175) 6.141======================= Grid point 113 (59/165) =======================q-point: (-0.06 -0.06 0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.009 ( 6.597 6.597 -14.915) 17.592 1.840 ( 11.919 11.919 -3.598) 17.235 2.948 ( -6.177 -6.177 2.393) 9.057 2.953 ( 1.413 1.413 -2.427) 3.144 3.268 ( -4.834 -4.834 0.896) 6.894 3.291 ( -1.054 -1.054 -0.194) 1.503 4.250 ( -1.350 -1.350 9.161) 9.358 4.433 ( 0.489 0.489 -0.176) 0.714 4.718 ( -7.377 -7.377 -11.813) 15.760 12.600 ( -0.599 -0.599 -0.395) 0.935 13.972 ( 0.263 0.263 0.566) 0.677 17.626 ( 1.079 1.079 0.485) 1.601 17.716 ( -0.584 -0.584 -0.477) 0.954 18.845 ( -0.010 -0.010 -0.248) 0.248 26.874 ( -0.142 -0.142 -0.046) 0.207 31.459 ( 3.508 3.508 -3.790) 6.243 31.682 ( 7.577 7.577 2.657) 11.039 33.082 ( -5.290 -5.290 0.396) 7.492======================= Grid point 116 (60/165) =======================q-point: (-0.06 -0.06 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.302 ( 7.204 7.204 -12.638) 16.233 2.183 ( 3.816 3.816 -7.776) 9.466 2.504 ( -12.891 -12.891 -1.691) 18.308 2.728 ( -4.121 -4.121 0.404) 5.842 3.036 ( -6.186 -6.186 1.151) 8.824 3.489 ( 4.349 4.349 3.391) 7.024 4.280 ( 2.788 2.788 1.485) 4.213 4.440 ( -0.038 -0.038 -0.138) 0.148 4.532 ( -3.104 -3.104 -4.847) 6.539 12.585 ( -0.157 -0.157 -0.139) 0.262 13.978 ( 0.081 0.081 0.432) 0.447 17.659 ( 0.545 0.545 0.146) 0.785 17.704 ( -0.003 -0.003 -0.205) 0.205 18.827 ( -0.688 -0.688 0.049) 0.974 26.868 ( -0.122 -0.122 -0.044) 0.178 31.575 ( 2.110 2.110 -4.262) 5.203 31.989 ( 7.170 7.170 0.776) 10.170 32.858 ( -5.560 -5.560 2.730) 8.324======================= Grid point 117 (61/165) =======================q-point: (-0.06 -0.06 -0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.474 ( 0.000 0.000 -11.007) 11.007 2.061 ( 0.000 0.000 -2.061) 2.061 2.387 ( 0.000 0.000 -10.335) 10.335 2.651 ( 0.000 0.000 -0.083) 0.083 2.876 ( 0.000 0.000 0.662) 0.662 3.570 ( 0.000 0.000 4.975) 4.975 4.398 ( -0.000 -0.000 -2.461) 2.461 4.425 ( 0.000 0.000 -0.039) 0.039 4.438 ( 0.000 0.000 -0.121) 0.121 12.583 ( 0.000 0.000 -0.015) 0.015 13.980 ( 0.000 0.000 0.411) 0.411 17.669 ( 0.000 0.000 -0.088) 0.088 17.707 ( 0.000 0.000 0.004) 0.004 18.810 ( 0.000 0.000 -0.037) 0.037 26.866 ( 0.000 0.000 -0.035) 0.035 31.619 ( 0.000 0.000 -4.485) 4.485 32.167 ( 0.000 0.000 -1.410) 1.410 32.713 ( 0.000 0.000 4.881) 4.881======================= Grid point 123 (62/165) =======================q-point: ( 0.44 -0.06 -0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.562 ( -6.281 12.696 15.365) 20.898 1.870 ( -18.974 -0.227 10.417) 21.646 2.763 ( 3.120 -2.246 -9.402) 10.158 3.148 ( -1.574 2.425 2.514) 3.832 3.286 ( 6.275 -2.085 3.687) 7.571 3.417 ( -0.065 -7.204 -0.591) 7.229 3.969 ( -1.634 2.347 -3.654) 4.640 4.379 ( 4.064 4.996 0.073) 6.441 5.204 ( 3.970 -11.219 -1.441) 11.987 12.648 ( 0.749 -1.375 0.844) 1.779 13.958 ( -0.308 -0.080 0.526) 0.615 17.578 ( -0.499 1.749 0.243) 1.835 17.721 ( -0.486 0.027 -1.070) 1.175 18.875 ( 1.853 -0.870 0.604) 2.135 26.874 ( 0.078 0.025 -0.133) 0.156 31.442 ( -4.058 5.406 0.618) 6.788 31.631 ( -3.240 5.594 7.605) 9.981 33.163 ( 4.598 -7.848 -2.918) 9.552======================= Grid point 128 (63/165) =======================q-point: ( 0.32 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.477 ( 0.000 21.870 -4.069) 22.246 2.156 ( 0.000 15.109 5.250) 15.995 2.774 ( -0.000 3.436 4.054) 5.314 3.118 ( -0.000 -5.718 -2.687) 6.318 3.192 ( -0.000 4.868 8.057) 9.414 3.682 ( -0.000 -1.240 -0.179) 1.253 3.780 ( -0.000 -5.933 0.845) 5.993 4.255 ( 0.000 -2.296 -7.354) 7.704 5.331 ( -0.000 -9.693 7.792) 12.437 12.674 ( -0.000 0.048 0.144) 0.152 13.975 ( 0.000 1.095 -0.382) 1.159 17.520 ( 0.000 1.012 0.096) 1.017 17.769 ( 0.000 -0.433 -1.410) 1.475 18.823 ( -0.000 -0.443 1.426) 1.493 26.872 ( -0.000 -0.180 -0.059) 0.189 31.317 ( 0.000 4.555 1.849) 4.916 31.634 ( 0.000 8.260 -7.111) 10.899 33.265 ( -0.000 -5.230 3.668) 6.388======================= Grid point 129 (64/165) =======================q-point: (-0.18 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.686 ( 0.000 12.475 -25.699) 28.567 1.096 ( 0.000 -16.239 -17.132) 23.606 1.834 ( 0.000 -21.546 -31.328) 38.022 3.235 ( -0.000 4.341 9.166) 10.142 3.362 ( -0.000 0.889 1.975) 2.166 3.456 ( -0.000 -5.942 3.833) 7.071 4.271 ( 0.000 6.573 -0.154) 6.575 4.342 ( -0.000 0.224 1.171) 1.192 5.806 ( -0.000 4.275 10.370) 11.217 12.701 ( 0.000 0.694 -0.692) 0.980 13.955 ( 0.000 0.982 -1.072) 1.454 17.516 ( 0.000 0.377 -1.003) 1.071 17.596 ( -0.000 -6.068 1.192) 6.184 19.016 ( 0.000 4.844 -1.736) 5.146 26.877 ( -0.000 0.022 0.142) 0.144 31.221 ( 0.000 0.974 -6.283) 6.358 31.267 ( 0.000 -3.087 -4.639) 5.573 33.510 ( 0.000 3.294 0.983) 3.438======================= Grid point 131 (65/165) =======================q-point: ( 0.32 -0.08 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.864 ( -1.570 16.678 -3.329) 17.079 2.412 ( 1.037 9.632 4.027) 10.492 2.784 ( -1.567 -1.004 -1.872) 2.640 2.929 ( -4.123 -9.817 -1.867) 10.810 3.273 ( -4.644 3.322 4.233) 7.108 3.467 ( -5.010 -2.326 4.439) 7.086 3.883 ( 10.700 -3.362 1.384) 11.301 4.227 ( -0.257 0.472 -5.945) 5.969 5.087 ( -5.362 -7.803 10.668) 14.263 12.668 ( -1.143 0.623 0.065) 1.304 13.995 ( -0.286 1.082 -0.601) 1.270 17.562 ( 1.537 1.308 -0.122) 2.022 17.744 ( -0.680 -1.045 -1.198) 1.729 18.833 ( 0.234 0.766 0.178) 0.820 26.868 ( 0.029 -0.204 0.038) 0.210 31.457 ( 3.168 5.248 -0.194) 6.133 31.835 ( 3.176 8.742 -9.676) 13.421 33.101 ( -5.100 -5.728 5.206) 9.269======================= Grid point 132 (66/165) =======================q-point: ( 0.32 -0.08 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 804Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.082 ( -3.601 10.317 -0.111) 10.928 2.374 ( -8.609 -9.610 -0.104) 12.902 2.583 ( -1.821 -4.854 -1.971) 5.547 2.866 ( -0.623 5.963 4.475) 7.481 3.208 ( -5.941 5.154 2.439) 8.235 3.426 ( -0.288 -1.074 1.972) 2.264 3.964 ( 6.644 -5.979 -1.400) 9.047 4.310 ( 3.446 4.470 -1.247) 5.780 4.836 ( -5.707 -5.810 9.785) 12.730 12.659 ( -1.517 1.200 -0.144) 1.940 14.006 ( -0.679 1.020 -0.866) 1.500 17.621 ( 1.806 0.981 -0.364) 2.087 17.710 ( -0.636 -0.951 -0.764) 1.376 18.849 ( -0.591 1.071 -0.104) 1.228 26.865 ( 0.031 -0.147 0.131) 0.199 31.611 ( 2.312 3.744 -3.042) 5.350 32.106 ( 7.326 7.196 -8.253) 13.174 32.848 ( -9.374 -4.347 5.784) 11.842======================= Grid point 134 (67/165) =======================q-point: (-0.18 -0.08 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( 10.009 5.263 -14.400) 18.310 1.696 ( 22.229 5.694 -6.756) 23.921 2.890 ( -1.845 4.609 -0.311) 4.974 3.034 ( 6.502 -0.755 -3.098) 7.242 3.279 ( -8.456 -0.457 1.031) 8.531 3.428 ( -2.088 -8.496 0.388) 8.758 4.066 ( -0.405 2.602 6.546) 7.056 4.382 ( -3.375 3.899 0.515) 5.182 5.154 ( -7.227 -13.818 -6.621) 16.941 12.633 ( -0.462 -1.437 -0.725) 1.675 13.956 ( 0.634 0.143 0.344) 0.735 17.580 ( 0.297 2.271 0.384) 2.322 17.737 ( 0.378 -0.889 0.483) 1.080 18.857 ( -1.164 -0.043 -1.192) 1.667 26.876 ( -0.133 -0.016 0.036) 0.139 31.424 ( 2.507 7.741 -2.687) 8.569 31.541 ( 8.343 2.554 -0.267) 8.730 33.193 ( -5.153 -6.490 0.241) 8.290======================= Grid point 135 (68/165) =======================q-point: (-0.68 -0.08 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( 1.186 -1.186 2.234) 2.794 2.207 ( -7.285 7.285 -2.931) 10.711 2.524 ( 2.007 -2.007 -0.364) 2.861 2.924 ( -3.360 3.360 6.342) 7.924 3.226 ( -7.210 7.210 6.239) 11.954 3.396 ( 1.708 -1.708 -3.083) 3.917 3.962 ( 5.277 -5.277 -2.302) 7.810 4.442 ( 0.247 -0.247 0.192) 0.398 4.677 ( 0.022 -0.022 8.575) 8.575 12.656 ( -1.498 1.498 -0.278) 2.137 14.009 ( -0.932 0.932 -0.996) 1.653 17.661 ( 0.722 -0.722 -1.342) 1.686 17.685 ( -0.044 0.044 0.377) 0.382 18.853 ( -1.117 1.117 -0.015) 1.580 26.864 ( 0.066 -0.066 0.167) 0.191 31.675 ( -0.798 0.798 -4.749) 4.881 32.320 ( 5.333 -5.333 -8.172) 11.120 32.644 ( -7.557 7.557 7.442) 13.023======================= Grid point 137 (69/165) =======================q-point: (-0.18 -0.08 0.48)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.534 ( 11.180 1.542 -16.285) 19.813 2.238 ( 14.724 7.420 -7.595) 18.153 2.754 ( -8.332 -5.417 1.390) 10.034 2.808 ( -10.334 -11.630 2.013) 15.687 3.132 ( -5.961 -4.417 0.753) 7.458 3.362 ( 4.018 1.138 1.118) 4.323 4.176 ( 4.210 3.507 2.556) 6.046 4.380 ( -5.571 5.142 -0.084) 7.582 4.810 ( -2.489 -10.619 -7.189) 13.063 12.603 ( 0.015 -1.059 -0.396) 1.130 13.968 ( 0.441 -0.070 0.492) 0.665 17.631 ( 0.572 1.779 0.249) 1.885 17.717 ( -0.230 -0.787 0.003) 0.820 18.838 ( -0.633 -0.394 0.027) 0.747 26.872 ( -0.174 -0.098 -0.032) 0.202 31.610 ( 1.461 6.000 -5.417) 8.215 31.820 ( 10.913 5.676 2.291) 12.512 32.932 ( -6.679 -7.583 2.200) 10.342======================= Grid point 138 (70/165) =======================q-point: (-0.18 -0.08 0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.753 ( 8.181 -0.944 -14.359) 16.553 2.202 ( -8.589 -8.206 -3.124) 12.283 2.608 ( 4.870 1.742 -8.579) 10.018 2.664 ( -0.432 -1.723 -1.982) 2.662 2.925 ( -2.307 -5.233 0.450) 5.736 3.426 ( 0.775 0.327 7.469) 7.516 4.321 ( -1.474 5.433 0.433) 5.646 4.395 ( 0.103 3.732 -0.282) 3.744 4.601 ( -0.163 -8.055 -4.449) 9.204 12.590 ( 0.388 -0.674 -0.049) 0.780 13.972 ( 0.289 -0.232 0.572) 0.681 17.668 ( 0.510 0.649 -0.178) 0.844 17.703 ( -0.384 0.013 0.202) 0.434 18.817 ( -0.176 -0.581 0.009) 0.607 26.867 ( -0.082 -0.053 -0.051) 0.110 31.713 ( -0.305 2.994 -6.192) 6.884 32.156 ( 10.458 4.261 -0.623) 11.310 32.641 ( -7.406 -5.834 5.996) 11.173======================= Grid point 144 (71/165) =======================q-point: ( 0.32 -0.08 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.147 ( -4.688 4.688 20.099) 21.164 1.271 ( -16.211 16.211 5.969) 23.690 2.740 ( -13.581 13.581 16.871) 25.564 3.034 ( 3.925 -3.925 -9.108) 10.666 3.414 ( 2.311 -2.311 -0.094) 3.270 3.446 ( 2.306 -2.306 -2.754) 4.268 4.092 ( 1.564 -1.564 -7.701) 8.012 4.404 ( -1.094 1.094 0.213) 1.562 5.344 ( 11.540 -11.540 3.784) 16.753 12.649 ( 1.107 -1.107 0.904) 1.808 13.947 ( -0.316 0.316 -0.118) 0.463 17.568 ( -1.075 1.075 -0.297) 1.549 17.724 ( -0.831 0.831 -1.128) 1.629 18.883 ( 1.357 -1.357 2.312) 3.004 26.878 ( 0.025 -0.025 -0.081) 0.088 31.359 ( -4.931 4.931 -1.298) 7.093 31.409 ( -3.784 3.784 6.488) 8.410 33.296 ( 5.132 -5.132 0.012) 7.258======================= Grid point 148 (72/165) =======================q-point: ( 0.21 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.175 ( 0.000 24.565 -13.905) 28.227 1.673 ( 0.000 21.871 6.137) 22.716 2.211 ( 0.000 21.538 21.065) 30.127 3.209 ( -0.000 -5.397 -3.414) 6.386 3.259 ( -0.000 -4.517 -1.113) 4.652 3.686 ( 0.000 0.909 -0.643) 1.113 3.928 ( -0.000 -8.767 0.261) 8.771 4.451 ( 0.000 0.094 -8.949) 8.950 5.391 ( -0.000 -12.800 9.320) 15.834 12.676 ( -0.000 -0.287 -0.058) 0.293 13.965 ( 0.000 0.924 -0.738) 1.182 17.508 ( 0.000 0.605 -0.299) 0.674 17.787 ( 0.000 0.313 -0.677) 0.746 18.785 ( -0.000 -0.143 3.165) 3.169 26.877 ( -0.000 -0.147 -0.063) 0.160 31.186 ( 0.000 3.939 2.086) 4.457 31.575 ( 0.000 10.308 -5.816) 11.836 33.290 ( -0.000 -5.008 4.360) 6.641======================= Grid point 149 (73/165) =======================q-point: (-0.29 -0.09 0.09)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.069 ( 0.000 -0.934 -24.963) 24.981 1.703 ( -0.000 -14.994 -12.666) 19.628 2.728 ( 0.000 -12.060 -19.378) 22.824 2.957 ( -0.000 -0.021 9.145) 9.145 3.291 ( -0.000 1.845 2.255) 2.913 3.482 ( -0.000 -5.250 4.961) 7.223 4.112 ( 0.000 8.818 0.287) 8.823 4.291 ( 0.000 2.337 1.272) 2.661 5.531 ( -0.000 0.479 12.431) 12.440 12.701 ( 0.000 0.848 -0.848) 1.199 13.965 ( 0.000 0.569 -1.537) 1.639 17.529 ( 0.000 0.507 -1.473) 1.558 17.668 ( -0.000 -3.576 1.580) 3.910 18.962 ( 0.000 3.525 -0.938) 3.648 26.873 ( -0.000 0.042 0.195) 0.200 31.343 ( 0.000 0.963 -7.745) 7.805 31.423 ( 0.000 -2.199 -5.730) 6.137 33.412 ( -0.000 2.650 3.089) 4.070======================= Grid point 150 (74/165) =======================q-point: (-0.29 -0.09 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.240 ( 0.282 -0.282 -21.766) 21.769 1.372 ( 3.259 -3.259 -18.931) 19.484 2.575 ( 13.403 -13.403 -23.978) 30.565 2.983 ( -3.960 3.960 11.492) 12.784 3.343 ( 1.251 -1.251 4.304) 4.653 3.388 ( 1.844 -1.844 3.294) 4.201 4.188 ( -5.799 5.799 1.155) 8.283 4.361 ( 1.029 -1.029 0.040) 1.455 5.502 ( -1.584 1.584 15.946) 16.102 12.709 ( -0.796 0.796 -0.993) 1.501 13.974 ( -0.786 0.786 -1.755) 2.078 17.549 ( 0.197 -0.197 -1.044) 1.081 17.613 ( 2.629 -2.629 0.249) 3.727 19.003 ( -2.084 2.084 -0.098) 2.949 26.874 ( 0.011 -0.011 0.209) 0.210 31.343 ( -0.922 0.922 -7.002) 7.122 31.428 ( 2.383 -2.383 -8.420) 9.070 33.431 ( -2.768 2.768 3.400) 5.185======================= Grid point 151 (75/165) =======================q-point: ( 0.21 -0.09 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( -5.759 20.226 -8.148) 22.553 1.977 ( -4.684 19.720 8.298) 21.901 2.725 ( 9.778 9.605 5.476) 14.759 3.086 ( -1.520 -3.037 1.809) 3.848 3.169 ( 0.188 -4.923 -1.478) 5.144 3.515 ( -9.821 -5.451 0.868) 11.266 3.929 ( 9.840 -4.060 0.060) 10.645 4.418 ( -1.553 -1.991 -9.831) 10.150 5.044 ( -8.074 -10.287 11.797) 17.611 12.657 ( -1.465 0.247 0.087) 1.488 13.984 ( -0.117 0.991 -0.547) 1.138 17.548 ( 1.967 0.904 -0.573) 2.239 17.769 ( -1.246 -0.394 -0.001) 1.307 18.809 ( 1.147 0.681 0.904) 1.611 26.873 ( -0.009 -0.233 -0.010) 0.233 31.329 ( 3.944 5.578 1.281) 6.951 31.795 ( 0.096 11.604 -6.792) 13.446 33.140 ( -3.041 -6.826 3.983) 8.468======================= Grid point 152 (76/165) =======================q-point: ( 0.21 -0.09 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.801 ( -9.514 18.479 -1.676) 20.852 2.279 ( -0.493 11.707 9.989) 15.398 2.702 ( -6.743 -8.422 -0.144) 10.790 2.864 ( -8.325 -9.208 -2.587) 12.680 3.174 ( -4.404 -1.201 -0.563) 4.599 3.363 ( 4.475 3.338 2.446) 6.095 4.079 ( 10.067 -2.214 0.201) 10.310 4.331 ( -1.949 -1.280 -6.209) 6.633 4.752 ( -5.810 -4.894 9.927) 12.500 12.637 ( -1.595 0.942 0.071) 1.853 13.998 ( -0.446 0.957 -0.463) 1.153 17.608 ( 2.011 0.928 -0.482) 2.266 17.734 ( -1.213 -0.454 -0.062) 1.297 18.836 ( 0.108 0.486 0.008) 0.498 26.868 ( -0.020 -0.235 0.049) 0.241 31.534 ( 3.946 6.034 0.181) 7.211 32.039 ( 0.993 11.615 -4.989) 12.680 32.906 ( -4.635 -8.526 2.695) 10.072======================= Grid point 155 (77/165) =======================q-point: ( 0.21 -0.09 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.974 ( -8.057 15.149 -0.503) 17.166 2.154 ( -9.287 -6.643 1.698) 11.544 2.557 ( -0.950 2.884 5.081) 5.920 2.637 ( -5.113 -0.473 6.020) 7.912 3.068 ( -5.968 2.652 -0.043) 6.531 3.487 ( 3.578 -0.629 -2.448) 4.381 4.146 ( 5.953 -6.312 -3.336) 9.296 4.387 ( 3.168 4.096 0.241) 5.184 4.577 ( -3.989 -3.363 6.184) 8.091 12.630 ( -1.446 1.317 -0.054) 1.956 14.005 ( -0.750 0.905 -0.488) 1.272 17.661 ( 1.284 0.928 -0.156) 1.591 17.703 ( -0.723 -0.810 -0.268) 1.118 18.836 ( -0.859 0.628 -0.068) 1.066 26.864 ( 0.030 -0.137 0.076) 0.160 31.687 ( -0.199 4.587 -1.613) 4.866 32.293 ( 1.321 10.647 0.745) 10.754 32.635 ( -3.460 -9.221 -0.965) 9.896======================= Grid point 157 (78/165) =======================q-point: (-0.29 -0.09 0.49)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.732 ( 9.867 8.011 -11.715) 17.285 2.235 ( 16.574 0.903 -4.763) 17.269 2.716 ( -1.553 -2.016 6.322) 6.815 3.042 ( -10.516 -4.986 0.747) 11.662 3.177 ( -4.473 -5.821 -1.872) 7.576 3.440 ( 2.164 -5.320 -2.138) 6.129 4.046 ( 5.378 4.893 2.272) 7.618 4.263 ( -7.061 5.974 0.079) 9.250 5.145 ( -2.445 -11.325 -2.415) 11.835 12.639 ( -0.172 -1.517 -0.486) 1.603 13.967 ( 0.505 -0.251 -0.062) 0.567 17.590 ( 0.756 2.136 -0.542) 2.330 17.720 ( -0.499 -0.429 1.206) 1.374 18.845 ( -1.070 -0.223 -0.202) 1.112 26.872 ( -0.126 0.014 0.054) 0.138 31.515 ( 2.677 7.295 -0.777) 7.809 31.706 ( 4.785 6.406 -2.328) 8.328 33.079 ( -3.860 -9.581 1.363) 10.419======================= Grid point 158 (79/165) =======================q-point: (-0.29 -0.09 0.59)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.012 ( 7.485 2.729 -12.092) 14.481 2.421 ( -7.590 -7.143 0.786) 10.452 2.569 ( -2.585 -0.387 4.397) 5.115 2.815 ( 8.153 -2.302 -6.742) 10.827 3.015 ( -2.536 -3.870 1.762) 4.951 3.372 ( 0.551 -5.447 1.866) 5.784 4.199 ( -3.117 4.768 0.933) 5.772 4.300 ( 1.701 6.347 -0.371) 6.582 4.884 ( -1.470 -10.588 -4.371) 11.549 12.612 ( 0.358 -1.324 -0.076) 1.374 13.969 ( 0.363 -0.390 0.394) 0.663 17.647 ( 0.642 1.798 -0.384) 1.948 17.699 ( -0.601 -0.283 0.680) 0.950 18.828 ( -0.086 -0.509 0.077) 0.522 26.869 ( -0.088 -0.061 -0.042) 0.115 31.690 ( -1.638 7.903 -2.800) 8.543 31.996 ( 9.145 8.376 2.764) 12.705 32.772 ( -4.666 -12.315 0.609) 13.183======================= Grid point 161 (80/165) =======================q-point: ( 0.71 -0.09 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.121 ( 2.822 -2.822 -11.173) 11.865 2.160 ( -0.614 0.614 -2.131) 2.301 2.585 ( -2.685 2.685 1.422) 4.054 2.848 ( 3.174 -3.174 1.130) 4.629 3.033 ( 5.439 -5.439 -7.741) 10.913 3.281 ( 2.101 -2.101 8.014) 8.547 4.203 ( -6.871 6.871 -0.237) 9.720 4.440 ( 0.325 -0.325 -0.182) 0.494 4.718 ( 4.509 -4.509 -3.985) 7.519 12.602 ( 0.877 -0.877 0.139) 1.248 13.968 ( 0.372 -0.372 0.555) 0.765 17.678 ( -0.984 0.984 0.703) 1.559 17.686 ( 0.280 -0.280 -0.526) 0.658 18.821 ( 0.493 -0.493 -0.044) 0.699 26.868 ( 0.018 -0.018 -0.078) 0.082 31.753 ( -5.428 5.428 -3.709) 8.526 32.312 ( -3.319 3.319 10.878) 11.847 32.468 ( 8.047 -8.047 -5.974) 12.853======================= Grid point 168 (81/165) =======================q-point: ( 0.10 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( 0.000 22.682 0.000) 22.682 1.097 ( 0.000 26.511 0.000) 26.511 1.345 ( 0.000 31.265 0.000) 31.265 3.341 ( -0.000 -3.807 -0.000) 3.807 3.376 ( -0.000 -4.669 -0.000) 4.669 3.685 ( 0.000 0.387 0.000) 0.387 4.098 ( -0.000 -8.341 -0.000) 8.341 4.537 ( 0.000 2.230 0.000) 2.230 5.503 ( -0.000 -9.948 -0.000) 9.948 12.685 ( -0.000 -0.423 -0.000) 0.423 13.961 ( 0.000 0.575 0.000) 0.575 17.501 ( 0.000 0.328 0.000) 0.328 17.799 ( -0.000 -0.302 -0.000) 0.302 18.726 ( 0.000 0.992 0.000) 0.992 26.880 ( -0.000 -0.068 -0.000) 0.068 31.104 ( 0.000 1.804 0.000) 1.804 31.443 ( 0.000 8.973 0.000) 8.973 33.311 ( -0.000 -2.689 -0.000) 2.689======================= Grid point 169 (82/165) =======================q-point: (-0.40 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.624 ( 0.000 -4.917 -23.025) 23.544 2.193 ( -0.000 -12.143 -9.813) 15.613 2.648 ( -0.000 0.931 9.144) 9.191 3.082 ( 0.000 4.307 3.842) 5.772 3.401 ( -0.000 -8.990 -6.241) 10.944 3.481 ( -0.000 -4.742 4.729) 6.696 3.925 ( 0.000 8.031 0.955) 8.088 4.215 ( 0.000 3.592 -0.316) 3.606 5.321 ( -0.000 -3.200 11.674) 12.104 12.699 ( 0.000 0.847 -0.684) 1.089 13.988 ( 0.000 0.388 -1.560) 1.607 17.559 ( 0.000 0.011 -1.907) 1.907 17.681 ( -0.000 -1.097 1.439) 1.809 18.907 ( 0.000 2.933 -0.143) 2.937 26.869 ( -0.000 0.014 0.192) 0.192 31.458 ( 0.000 2.406 -6.801) 7.214 31.575 ( 0.000 -0.247 -7.322) 7.326 33.290 ( -0.000 1.347 4.812) 4.997======================= Grid point 170 (83/165) =======================q-point: (-0.40 -0.10 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.630 ( 6.601 -0.413 -22.186) 23.151 1.893 ( -3.956 -12.040 -12.832) 18.035 2.673 ( -2.222 3.491 10.963) 11.718 3.126 ( 3.372 -3.015 -5.375) 7.025 3.296 ( 3.986 -4.669 -1.522) 6.324 3.377 ( -0.861 -3.807 3.779) 5.433 4.031 ( -4.925 6.889 1.275) 8.564 4.345 ( 4.777 2.527 0.072) 5.405 5.197 ( -3.430 -3.174 15.826) 16.501 12.709 ( -0.858 1.067 -0.953) 1.668 13.995 ( -0.543 0.814 -2.029) 2.252 17.570 ( 0.491 0.214 -1.483) 1.576 17.657 ( 1.062 -1.993 0.519) 2.317 18.953 ( -1.159 2.470 0.346) 2.750 26.870 ( 0.053 -0.002 0.243) 0.248 31.468 ( -1.717 1.262 -7.651) 7.942 31.643 ( 5.252 -1.291 -9.433) 10.873 33.283 ( -4.257 3.215 5.207) 7.455======================= Grid point 171 (84/165) =======================q-point: ( 0.10 -0.10 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.277 ( -20.812 25.520 0.000) 32.930 1.459 ( 6.174 18.502 0.000) 19.505 2.259 ( 21.005 23.543 0.000) 31.551 3.200 ( -3.314 -6.685 -0.000) 7.461 3.298 ( 1.271 -5.217 -0.000) 5.370 3.585 ( -7.540 -2.183 0.000) 7.850 4.062 ( 10.407 -8.423 -0.000) 13.389 4.561 ( -0.822 0.847 0.000) 1.180 5.112 ( -14.210 -11.014 -0.000) 17.979 12.655 ( -1.875 -0.115 0.000) 1.878 13.975 ( 0.024 0.688 0.000) 0.689 17.541 ( 2.510 0.447 -0.000) 2.549 17.773 ( -1.700 -0.208 0.000) 1.713 18.778 ( 2.337 0.945 -0.000) 2.521 26.877 ( -0.035 -0.160 -0.000) 0.163 31.217 ( 4.748 3.705 0.000) 6.023 31.630 ( -1.155 11.320 0.000) 11.379 33.216 ( -1.947 -4.850 -0.000) 5.226======================= Grid point 172 (85/165) =======================q-point: ( 0.10 -0.10 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 460Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.384 ( -16.779 23.921 0.000) 29.219 1.897 ( 4.796 13.727 0.000) 14.541 2.861 ( 1.662 -2.752 -0.000) 3.215 3.036 ( -3.276 -0.066 0.000) 3.277 3.188 ( 2.425 -3.426 -0.000) 4.198 3.322 ( -6.478 -4.740 -0.000) 8.027 4.127 ( 9.323 -4.659 -0.000) 10.423 4.499 ( -4.714 -3.158 0.000) 5.674 4.688 ( -8.902 -3.248 0.000) 9.476 12.621 ( -1.708 0.508 0.000) 1.781 13.987 ( -0.185 0.672 0.000) 0.697 17.601 ( 2.346 0.422 -0.000) 2.383 17.736 ( -1.625 0.049 0.000) 1.626 18.828 ( 1.122 0.231 -0.000) 1.146 26.872 ( -0.069 -0.227 -0.000) 0.237 31.409 ( 4.900 5.080 0.000) 7.058 31.850 ( -0.191 11.864 0.000) 11.866 33.043 ( -3.028 -7.180 -0.000) 7.793======================= Grid point 175 (86/165) =======================q-point: ( 0.10 -0.10 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.577 ( -11.057 22.172 0.000) 24.776 2.164 ( -0.137 5.281 0.000) 5.283 2.496 ( -12.631 -10.980 -0.000) 16.737 2.730 ( -5.354 -6.196 -0.000) 8.189 3.076 ( -6.099 -2.890 0.000) 6.749 3.488 ( 6.579 3.263 -0.000) 7.343 4.262 ( 7.925 -0.331 -0.000) 7.932 4.349 ( -2.155 -1.654 -0.000) 2.717 4.557 ( -3.436 -1.441 0.000) 3.725 12.607 ( -1.234 0.944 0.000) 1.554 13.994 ( -0.435 0.643 0.000) 0.776 17.648 ( 1.397 0.541 -0.000) 1.498 17.712 ( -0.796 -0.043 0.000) 0.798 18.831 ( -0.569 -0.089 0.000) 0.576 26.866 ( -0.039 -0.185 -0.000) 0.189 31.584 ( 1.107 5.572 0.000) 5.681 32.085 ( 1.124 9.987 0.000) 10.050 32.825 ( -2.513 -8.317 -0.000) 8.688======================= Grid point 176 (87/165) =======================q-point: ( 0.10 -0.10 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.722 ( -15.279 15.279 0.000) 21.608 2.043 ( -0.113 0.113 0.000) 0.159 2.368 ( -4.320 4.320 0.000) 6.109 2.609 ( 2.021 -2.021 -0.000) 2.858 2.966 ( -3.753 3.753 0.000) 5.307 3.578 ( 1.954 -1.954 -0.000) 2.764 4.287 ( 3.945 -3.945 -0.000) 5.579 4.434 ( -0.306 0.306 0.000) 0.433 4.451 ( -0.226 0.226 0.000) 0.319 12.605 ( -1.068 1.068 0.000) 1.511 13.996 ( -0.589 0.589 0.000) 0.833 17.671 ( -0.135 0.135 0.000) 0.191 17.702 ( 0.208 -0.208 -0.000) 0.294 18.821 ( -0.587 0.587 0.000) 0.831 26.864 ( 0.066 -0.066 -0.000) 0.093 31.654 ( -3.572 3.572 0.000) 5.052 32.227 ( -3.753 3.753 0.000) 5.308 32.685 ( 3.680 -3.680 -0.000) 5.204======================= Grid point 179 (88/165) =======================q-point: ( 0.60 -0.10 -0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 410Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.989 ( 0.000 9.746 -0.000) 9.746 2.516 ( 0.000 -5.861 -0.000) 5.861 2.545 ( -0.000 -1.214 0.000) 1.214 2.952 ( 0.000 1.671 -0.000) 1.671 3.100 ( 0.000 -12.368 -0.000) 12.368 3.497 ( 0.000 -6.036 -0.000) 6.036 4.116 ( -0.000 2.433 -0.000) 2.433 4.150 ( 0.000 8.963 0.000) 8.963 5.146 ( 0.000 -10.084 -0.000) 10.084 12.642 ( 0.000 -1.550 -0.000) 1.550 13.973 ( 0.000 -0.442 -0.000) 0.442 17.615 ( 0.000 1.936 -0.000) 1.936 17.691 ( -0.000 -0.028 -0.000) 0.028 18.834 ( 0.000 -0.215 -0.000) 0.215 26.870 ( 0.000 0.017 -0.000) 0.017 31.550 ( -0.000 7.213 -0.000) 7.213 31.784 ( 0.000 8.729 0.000) 8.729 33.021 ( 0.000 -11.314 -0.000) 11.314======================= Grid point 183 (89/165) =======================q-point: ( 0.60 -0.10 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.110 ( -5.160 4.063 9.183) 11.290 2.275 ( -7.109 2.060 -4.805) 8.825 2.557 ( -0.484 -0.803 -4.215) 4.318 2.911 ( 6.393 -8.480 3.071) 11.055 3.134 ( 9.523 -0.204 0.148) 9.527 3.334 ( -1.646 -8.081 0.582) 8.267 4.098 ( -6.035 5.378 -1.823) 8.286 4.390 ( 5.024 4.929 0.223) 7.042 4.928 ( 0.369 -9.872 -1.847) 10.050 12.619 ( 0.649 -1.301 0.363) 1.498 13.965 ( 0.095 -0.342 0.406) 0.539 17.638 ( -1.129 1.538 0.597) 1.999 17.700 ( 0.632 -0.011 -0.588) 0.863 18.835 ( 0.788 -0.675 -0.083) 1.041 26.870 ( 0.050 -0.055 -0.093) 0.119 31.663 ( -4.948 7.998 -1.565) 9.534 31.975 ( 0.040 7.911 8.944) 11.941 32.800 ( 3.596 -11.954 -4.427) 13.245======================= Grid point 192 (90/165) =======================q-point: (-0.51 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.993 ( 0.000 7.659 -12.864) 14.972 2.507 ( -0.000 -5.315 -0.100) 5.316 2.630 ( -0.000 -6.342 -4.594) 7.831 2.874 ( -0.000 2.569 4.763) 5.412 3.492 ( -0.000 -5.449 3.867) 6.681 3.526 ( -0.000 -1.488 4.428) 4.671 3.776 ( 0.000 3.901 1.778) 4.288 4.182 ( 0.000 3.294 -3.361) 4.706 5.200 ( -0.000 -6.185 10.595) 12.268 12.692 ( 0.000 0.787 -0.260) 0.829 14.002 ( 0.000 0.768 -1.030) 1.285 17.575 ( 0.000 0.895 -0.043) 0.896 17.694 ( 0.000 -1.083 -1.306) 1.697 18.859 ( 0.000 1.926 -0.068) 1.927 26.866 ( -0.000 -0.088 0.120) 0.149 31.493 ( 0.000 4.379 -3.561) 5.644 31.713 ( 0.000 3.532 -9.835) 10.450 33.190 ( -0.000 -1.877 5.569) 5.877======================= Grid point 193 (91/165) =======================q-point: (-0.51 -0.11 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.085 ( 1.289 -0.586 -19.395) 19.447 2.276 ( -6.588 -9.488 -1.930) 11.711 2.498 ( 0.092 -2.847 2.122) 3.552 2.997 ( 2.267 5.200 5.811) 8.121 3.354 ( 0.753 -4.569 5.035) 6.840 3.495 ( -1.105 -2.529 0.217) 2.768 3.884 ( -1.105 5.243 0.773) 5.414 4.286 ( 4.244 3.439 -1.201) 5.593 5.022 ( -4.038 -6.841 12.971) 15.210 12.702 ( -0.932 1.179 -0.573) 1.609 14.015 ( -0.504 0.948 -1.627) 1.949 17.596 ( 0.641 0.299 -1.129) 1.332 17.678 ( 0.522 -0.931 -0.341) 1.121 18.898 ( -0.696 2.283 0.224) 2.397 26.866 ( 0.058 -0.049 0.208) 0.221 31.568 ( -0.747 3.093 -6.318) 7.074 31.838 ( 6.478 1.391 -10.567) 12.472 33.118 ( -5.646 1.150 6.649) 8.799======================= Grid point 196 (92/165) =======================q-point: (-0.51 -0.11 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.022 ( 2.402 -2.402 -3.248) 4.700 2.128 ( 1.304 -1.304 -17.175) 17.273 2.484 ( -0.338 0.338 3.773) 3.803 3.094 ( -0.783 0.783 5.820) 5.924 3.317 ( 1.531 -1.531 1.865) 2.858 3.438 ( 2.570 -2.570 0.766) 3.714 3.922 ( -4.236 4.236 -0.208) 5.995 4.414 ( 1.221 -1.221 0.017) 1.727 4.864 ( 0.846 -0.846 13.653) 13.706 12.704 ( -1.309 1.309 -0.734) 1.991 14.019 ( -0.918 0.918 -1.862) 2.270 17.606 ( 0.340 -0.340 -1.623) 1.693 17.675 ( 0.927 -0.927 0.186) 1.325 18.914 ( -1.673 1.673 0.463) 2.411 26.866 ( 0.049 -0.049 0.249) 0.259 31.590 ( -1.487 1.487 -7.790) 8.069 31.937 ( 4.645 -4.645 -9.571) 11.608 33.061 ( -5.886 5.886 6.523) 10.575======================= Grid point 205 (93/165) =======================q-point: ( 0.49 -0.11 -0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.733 ( -5.188 5.188 17.873) 19.320 2.024 ( -14.415 14.415 4.521) 20.881 2.711 ( 2.619 -2.619 -8.921) 9.659 3.086 ( 10.280 -10.280 1.762) 14.645 3.272 ( 4.786 -4.786 1.190) 6.873 3.278 ( -0.523 0.523 0.664) 0.993 4.036 ( -4.250 4.250 -2.821) 6.639 4.442 ( -0.405 0.405 0.197) 0.606 5.006 ( 7.552 -7.552 1.407) 10.772 12.624 ( 0.970 -0.970 0.737) 1.558 13.958 ( -0.115 0.115 0.210) 0.266 17.608 ( -1.250 1.250 -0.069) 1.770 17.719 ( 0.209 -0.209 -0.464) 0.550 18.856 ( 1.027 -1.027 0.141) 1.459 26.874 ( 0.083 -0.083 -0.091) 0.149 31.570 ( -7.031 7.031 -1.746) 10.095 31.731 ( -4.236 4.236 9.530) 11.257 33.008 ( 7.263 -7.263 -3.826) 10.960======================= Grid point 211 (94/165) =======================q-point: (-0.13 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.902 ( 0.000 0.000 -21.691) 21.691 0.902 ( 0.000 0.000 -21.691) 21.691 1.544 ( 0.000 0.000 -36.983) 36.983 3.303 ( -0.000 -0.000 8.857) 8.857 3.368 ( -0.000 -0.000 2.187) 2.187 3.368 ( -0.000 -0.000 2.187) 2.187 4.344 ( -0.000 -0.000 0.256) 0.256 4.344 ( -0.000 -0.000 0.256) 0.256 5.851 ( -0.000 -0.000 14.907) 14.907 12.710 ( 0.000 0.000 -0.697) 0.697 13.970 ( 0.000 0.000 -1.105) 1.105 17.520 ( 0.000 0.000 -1.138) 1.138 17.520 ( 0.000 0.000 -1.138) 1.138 19.074 ( -0.000 -0.000 1.049) 1.049 26.878 ( -0.000 -0.000 0.143) 0.143 31.235 ( 0.000 0.000 -6.235) 6.235 31.235 ( 0.000 0.000 -6.235) 6.235 33.549 ( -0.000 -0.000 2.709) 2.709======================= Grid point 212 (95/165) =======================q-point: ( 0.38 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.880 ( 0.000 18.061 -6.466) 19.183 2.401 ( 0.000 8.627 3.973) 9.498 2.798 ( 0.000 -0.350 -2.782) 2.804 2.966 ( -0.000 -8.257 -2.353) 8.586 3.316 ( -0.000 5.856 9.925) 11.524 3.588 ( -0.000 -7.320 1.407) 7.454 3.712 ( -0.000 -1.406 1.894) 2.359 4.231 ( 0.000 0.134 -6.545) 6.547 5.143 ( -0.000 -9.012 11.145) 14.333 12.680 ( 0.000 0.537 0.027) 0.538 13.998 ( 0.000 1.162 -0.597) 1.307 17.546 ( 0.000 1.516 -0.119) 1.520 17.751 ( 0.000 -1.206 -1.392) 1.842 18.830 ( 0.000 1.006 0.300) 1.050 26.868 ( -0.000 -0.204 0.020) 0.205 31.423 ( 0.000 5.919 -0.202) 5.922 31.803 ( 0.000 8.340 -11.138) 13.915 33.154 ( -0.000 -5.609 6.006) 8.218======================= Grid point 213 (96/165) =======================q-point: ( 0.38 -0.12 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.151 ( -2.926 11.185 -4.435) 12.383 2.481 ( -2.200 -1.789 0.519) 2.883 2.660 ( -4.888 -9.824 -3.457) 11.505 2.861 ( 0.829 1.755 -0.709) 2.067 3.317 ( -4.996 0.412 4.118) 6.487 3.434 ( -0.367 -1.001 5.834) 5.931 3.823 ( 6.969 -1.118 0.701) 7.093 4.265 ( 1.195 2.647 -3.292) 4.390 4.932 ( -3.584 -7.654 11.787) 14.503 12.685 ( -1.016 1.105 -0.146) 1.508 14.018 ( -0.440 1.227 -0.927) 1.599 17.590 ( 1.194 1.361 -0.392) 1.852 17.720 ( -0.365 -1.286 -1.217) 1.808 18.858 ( -0.241 1.616 -0.068) 1.635 26.865 ( 0.036 -0.167 0.114) 0.205 31.568 ( 1.772 5.765 -2.710) 6.612 31.991 ( 3.922 6.242 -12.318) 14.355 33.000 ( -5.424 -3.770 7.671) 10.123======================= Grid point 216 (97/165) =======================q-point: (-0.62 -0.12 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.106 ( -4.918 -6.383 1.994) 8.301 2.340 ( -5.744 6.094 -8.978) 12.277 2.501 ( 0.180 -3.521 -0.177) 3.530 2.954 ( 0.787 2.781 4.308) 5.188 3.305 ( 0.098 2.600 4.380) 5.095 3.386 ( -1.461 -2.307 2.608) 3.775 3.890 ( 1.907 -0.721 -1.191) 2.361 4.388 ( 4.036 3.007 -0.166) 5.036 4.717 ( -3.205 -5.755 9.737) 11.756 12.686 ( -1.464 1.483 -0.348) 2.113 14.028 ( -0.931 1.203 -1.210) 1.944 17.637 ( 1.322 0.515 -1.078) 1.782 17.690 ( -0.281 -0.974 -0.326) 1.065 18.876 ( -1.078 1.508 0.070) 1.854 26.863 ( 0.056 -0.094 0.183) 0.213 31.685 ( -0.188 3.529 -6.235) 7.167 32.176 ( 7.244 -0.641 -8.827) 11.437 32.827 ( -9.016 2.696 7.439) 11.996======================= Grid point 218 (98/165) =======================q-point: (-0.13 -0.12 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.360 ( 5.957 5.957 -19.622) 21.354 1.928 ( 15.115 15.115 -5.058) 21.967 2.865 ( -4.454 -4.454 6.323) 8.925 3.019 ( -5.896 -5.896 -4.012) 9.253 3.258 ( -5.288 -5.288 -0.094) 7.479 3.287 ( 0.584 0.584 0.687) 1.074 4.110 ( 2.372 2.372 5.223) 6.208 4.437 ( 0.467 0.467 -0.249) 0.706 4.915 ( -8.906 -8.906 -7.791) 14.810 12.610 ( -0.758 -0.758 -0.663) 1.261 13.961 ( 0.304 0.304 0.434) 0.611 17.615 ( 1.176 1.176 0.550) 1.752 17.723 ( -0.473 -0.473 -0.139) 0.683 18.851 ( -0.554 -0.554 -0.324) 0.848 26.875 ( -0.124 -0.124 -0.004) 0.175 31.567 ( 3.821 3.821 -7.111) 8.931 31.621 ( 7.899 7.899 3.200) 11.620 33.062 ( -6.472 -6.472 1.806) 9.329======================= Grid point 219 (99/165) =======================q-point: (-0.13 -0.12 0.53)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.607 ( 5.787 5.787 -17.267) 19.108 2.355 ( -0.118 -0.118 -8.125) 8.127 2.548 ( -5.720 -5.720 -3.106) 8.665 2.705 ( -2.957 -2.957 2.235) 4.742 3.019 ( -6.070 -6.070 0.118) 8.585 3.399 ( 1.901 1.901 5.545) 6.163 4.254 ( 4.446 4.446 1.140) 6.390 4.443 ( -0.070 -0.070 -0.138) 0.170 4.641 ( -5.299 -5.299 -5.696) 9.413 12.589 ( -0.310 -0.310 -0.232) 0.496 13.968 ( 0.085 0.085 0.522) 0.536 17.656 ( 0.793 0.793 0.079) 1.124 17.708 ( -0.191 -0.191 -0.063) 0.277 18.826 ( -0.642 -0.642 0.082) 0.912 26.869 ( -0.124 -0.124 -0.037) 0.179 31.695 ( 2.380 2.380 -7.889) 8.577 31.962 ( 8.601 8.601 2.031) 12.332 32.785 ( -7.137 -7.137 4.494) 11.049======================= Grid point 222 (100/165) =======================q-point: (-0.13 -0.12 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 249Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.743 ( 0.000 0.000 -15.289) 15.289 2.115 ( 0.000 0.000 -3.161) 3.161 2.626 ( 0.000 0.000 -12.716) 12.716 2.653 ( 0.000 0.000 -0.118) 0.118 2.864 ( 0.000 0.000 0.227) 0.227 3.430 ( 0.000 0.000 9.190) 9.190 4.427 ( 0.000 0.000 -0.152) 0.152 4.440 ( 0.000 0.000 -0.085) 0.085 4.461 ( 0.000 0.000 -3.685) 3.685 12.583 ( 0.000 0.000 -0.021) 0.021 13.970 ( 0.000 0.000 0.564) 0.564 17.673 ( 0.000 0.000 -0.255) 0.255 17.705 ( 0.000 0.000 0.167) 0.167 18.810 ( 0.000 0.000 -0.053) 0.053 26.866 ( 0.000 0.000 -0.040) 0.040 31.745 ( 0.000 0.000 -8.251) 8.251 32.202 ( -0.000 -0.000 -1.976) 1.976 32.578 ( 0.000 0.000 8.781) 8.781======================= Grid point 232 (101/165) =======================q-point: (-0.24 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( 0.000 9.157 -23.565) 25.281 1.427 ( 0.000 -11.447 -16.456) 20.046 2.414 ( 0.000 -15.789 -27.648) 31.839 3.031 ( -0.000 4.894 11.748) 12.726 3.313 ( -0.000 0.494 2.913) 2.955 3.379 ( -0.000 -4.858 4.167) 6.400 4.270 ( 0.000 6.334 0.265) 6.340 4.326 ( 0.000 1.222 0.563) 1.346 5.519 ( -0.000 -1.272 18.221) 18.266 12.718 ( 0.000 0.725 -0.935) 1.184 13.984 ( 0.000 1.092 -1.779) 2.087 17.541 ( 0.000 0.510 -1.485) 1.571 17.589 ( -0.000 -3.732 -0.218) 3.738 19.025 ( 0.000 2.427 0.470) 2.472 26.874 ( -0.000 0.019 0.207) 0.208 31.366 ( 0.000 1.115 -8.440) 8.513 31.390 ( 0.000 -1.125 -7.669) 7.751 33.462 ( -0.000 2.102 3.587) 4.157======================= Grid point 233 (102/165) =======================q-point: ( 0.26 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 0.000 21.351 -10.621) 23.847 2.075 ( 0.000 17.570 2.964) 17.819 2.586 ( 0.000 15.552 12.897) 20.204 3.104 ( -0.000 -4.963 1.507) 5.187 3.165 ( -0.000 -4.346 -1.708) 4.670 3.679 ( -0.000 -2.038 0.326) 2.064 3.765 ( -0.000 -6.946 0.607) 6.972 4.435 ( 0.000 -1.669 -10.453) 10.586 5.131 ( -0.000 -12.807 11.740) 17.373 12.673 ( 0.000 0.069 -0.014) 0.071 13.985 ( 0.000 1.080 -0.556) 1.215 17.526 ( 0.000 1.231 -0.584) 1.363 17.783 ( -0.000 -0.564 -0.118) 0.576 18.796 ( -0.000 1.057 1.222) 1.615 26.873 ( -0.000 -0.232 -0.034) 0.235 31.287 ( 0.000 6.040 1.138) 6.146 31.795 ( 0.000 11.573 -8.070) 14.109 33.172 ( -0.000 -6.851 5.038) 8.504======================= Grid point 234 (103/165) =======================q-point: ( 0.26 -0.14 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.966 ( -5.994 16.739 -7.157) 19.166 2.303 ( -2.161 11.617 7.332) 13.906 2.791 ( -2.557 -0.920 0.235) 2.728 2.985 ( -2.748 -7.254 -3.349) 8.449 3.174 ( 3.538 4.079 5.545) 7.740 3.407 ( -8.812 -4.396 1.640) 9.983 3.864 ( 11.108 -2.901 0.559) 11.494 4.372 ( -1.715 -2.254 -8.937) 9.375 4.854 ( -4.034 -8.466 12.577) 15.688 12.667 ( -1.203 0.752 0.026) 1.419 14.006 ( -0.288 1.191 -0.476) 1.315 17.572 ( 1.463 1.404 -0.657) 2.131 17.757 ( -0.912 -0.827 -0.194) 1.247 18.829 ( 0.432 1.288 0.176) 1.370 26.868 ( -0.000 -0.262 0.025) 0.263 31.458 ( 3.147 7.130 0.043) 7.794 32.031 ( 0.063 11.695 -9.225) 14.895 32.987 ( -3.106 -8.262 5.831) 10.578======================= Grid point 237 (104/165) =======================q-point: ( 0.26 -0.14 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( -6.339 10.329 -3.431) 12.596 2.349 ( -7.680 -2.782 3.109) 8.739 2.602 ( -4.714 -2.967 -0.207) 5.574 2.760 ( -6.659 1.243 5.495) 8.722 3.177 ( -4.649 1.601 0.611) 4.955 3.403 ( 4.554 0.307 0.468) 4.588 4.001 ( 8.601 -5.171 -1.940) 10.222 4.345 ( 0.865 2.216 -2.394) 3.375 4.652 ( -3.347 -4.940 8.510) 10.393 12.661 ( -1.520 1.371 -0.057) 2.048 14.020 ( -0.738 1.230 -0.534) 1.531 17.630 ( 1.626 1.197 -0.481) 2.075 17.721 ( -0.919 -0.920 -0.301) 1.334 18.851 ( -0.577 1.041 -0.083) 1.193 26.863 ( 0.023 -0.193 0.079) 0.209 31.664 ( 2.413 6.735 -2.085) 7.452 32.256 ( 1.498 9.191 -6.726) 11.487 32.735 ( -5.548 -7.584 5.389) 10.832======================= Grid point 238 (105/165) =======================q-point: ( 0.26 -0.14 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.044 ( 0.498 -0.498 0.071) 0.708 2.281 ( -11.996 11.996 -4.775) 17.624 2.509 ( 3.036 -3.036 1.424) 4.523 2.741 ( -6.278 6.278 11.185) 14.280 3.148 ( -4.505 4.505 1.701) 6.594 3.450 ( 2.901 -2.901 -2.164) 4.638 4.019 ( 6.187 -6.187 -2.993) 9.247 4.438 ( 0.289 -0.289 0.174) 0.444 4.527 ( 0.226 -0.226 6.255) 6.263 12.660 ( -1.574 1.574 -0.127) 2.230 14.025 ( -1.098 1.098 -0.586) 1.660 17.679 ( -0.107 0.107 0.171) 0.228 17.683 ( 0.444 -0.444 -0.839) 1.048 18.854 ( -1.071 1.071 -0.061) 1.516 26.861 ( 0.090 -0.090 0.098) 0.161 31.767 ( -3.022 3.022 -4.237) 6.018 32.446 ( 5.535 -5.535 -4.550) 9.054 32.511 ( -7.393 7.393 5.576) 11.849======================= Grid point 241 (106/165) =======================q-point: (-0.24 -0.14 0.54)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.855 ( 7.382 4.131 -15.693) 17.828 2.324 ( 13.315 7.704 -0.622) 15.396 2.670 ( -1.604 -2.413 6.261) 6.899 2.832 ( -12.319 -12.908 -3.903) 18.265 3.128 ( -7.201 -1.972 -0.209) 7.469 3.339 ( 2.661 -4.360 0.961) 5.198 4.134 ( 5.338 4.495 1.869) 7.224 4.384 ( -5.465 5.346 -0.312) 7.652 4.915 ( -2.173 -10.983 -3.216) 11.648 12.611 ( -0.310 -1.181 -0.434) 1.296 13.962 ( 0.263 -0.160 0.091) 0.321 17.630 ( 0.974 1.703 -0.190) 1.972 17.712 ( -0.557 -0.356 0.499) 0.828 18.837 ( -0.769 -0.572 0.075) 0.961 26.872 ( -0.127 -0.082 0.032) 0.155 31.686 ( 2.973 9.700 -0.521) 10.159 31.826 ( 6.684 4.939 -4.856) 9.625 32.877 ( -5.809 -10.080 3.414) 12.125======================= Grid point 244 (107/165) =======================q-point: (-0.24 -0.14 0.64)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.029 ( 5.529 -0.494 -12.913) 14.055 2.251 ( -8.056 -7.483 -1.322) 11.074 2.617 ( -0.724 3.366 2.024) 3.993 2.799 ( 5.927 0.882 -5.201) 7.935 2.946 ( -1.191 -3.426 -3.157) 4.809 3.270 ( -0.380 -4.221 7.862) 8.932 4.315 ( -1.070 6.798 0.161) 6.884 4.400 ( -0.005 3.479 -0.242) 3.488 4.678 ( -0.157 -9.786 -3.117) 10.271 12.591 ( 0.208 -0.720 -0.035) 0.750 13.962 ( 0.179 -0.223 0.389) 0.483 17.673 ( 0.644 0.771 -0.397) 1.080 17.697 ( -0.604 0.097 0.441) 0.754 18.817 ( -0.103 -0.487 0.008) 0.498 26.868 ( -0.048 -0.069 -0.029) 0.089 31.847 ( -3.612 7.200 -7.115) 10.748 32.145 ( 12.411 6.431 2.014) 14.123 32.531 ( -7.302 -11.147 4.508) 14.068======================= Grid point 253 (108/165) =======================q-point: (-0.35 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.560 ( 0.000 -0.765 -24.507) 24.519 1.944 ( -0.000 -12.314 -11.847) 17.087 2.698 ( -0.000 3.829 11.662) 12.275 3.080 ( 0.000 -6.782 -8.183) 10.628 3.257 ( -0.000 -2.486 -0.325) 2.507 3.386 ( -0.000 -4.794 3.720) 6.068 4.098 ( 0.000 8.785 1.246) 8.873 4.276 ( 0.000 2.577 0.251) 2.589 5.235 ( -0.000 -5.240 17.021) 17.810 12.718 ( 0.000 1.009 -0.919) 1.364 14.001 ( 0.000 0.970 -2.103) 2.316 17.563 ( 0.000 0.412 -1.910) 1.954 17.646 ( -0.000 -2.237 0.605) 2.317 18.965 ( 0.000 2.656 0.447) 2.693 26.869 ( -0.000 0.019 0.233) 0.234 31.506 ( 0.000 2.185 -8.459) 8.737 31.568 ( 0.000 -0.482 -9.064) 9.077 33.329 ( -0.000 2.427 5.178) 5.719======================= Grid point 254 (109/165) =======================q-point: ( 0.15 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.390 ( 0.000 20.628 0.000) 20.628 1.608 ( 0.000 24.179 0.000) 24.179 1.931 ( 0.000 27.019 0.000) 27.019 3.233 ( -0.000 -6.713 -0.000) 6.713 3.282 ( -0.000 -4.697 -0.000) 4.697 3.690 ( -0.000 -0.042 -0.000) 0.042 3.925 ( -0.000 -8.773 -0.000) 8.773 4.570 ( 0.000 1.069 0.000) 1.069 5.265 ( -0.000 -13.650 -0.000) 13.650 12.677 ( -0.000 -0.329 -0.000) 0.329 13.974 ( 0.000 0.767 0.000) 0.767 17.512 ( 0.000 0.808 0.000) 0.808 17.792 ( -0.000 -0.422 -0.000) 0.422 18.750 ( 0.000 1.444 0.000) 1.444 26.877 ( -0.000 -0.158 -0.000) 0.158 31.166 ( 0.000 4.357 0.000) 4.357 31.645 ( 0.000 11.163 0.000) 11.163 33.237 ( -0.000 -4.879 -0.000) 4.879======================= Grid point 255 (110/165) =======================q-point: ( 0.15 -0.15 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.757 ( -17.823 21.725 0.000) 28.101 1.818 ( 1.455 17.429 0.000) 17.489 2.660 ( 15.328 15.294 0.000) 21.653 3.071 ( -1.878 -5.008 -0.000) 5.348 3.184 ( -0.074 -6.212 -0.000) 6.212 3.506 ( -10.126 -5.614 0.000) 11.578 3.928 ( 10.151 -4.743 -0.000) 11.204 4.563 ( -1.867 -0.636 0.000) 1.973 4.878 ( -8.401 -11.997 -0.000) 14.646 12.656 ( -1.555 0.269 0.000) 1.578 13.990 ( -0.132 0.889 0.000) 0.899 17.555 ( 1.931 0.984 -0.000) 2.168 17.768 ( -1.329 -0.362 0.000) 1.377 18.799 ( 1.444 1.240 0.000) 1.903 26.873 ( -0.031 -0.246 -0.000) 0.248 31.316 ( 3.786 6.118 0.000) 7.195 31.871 ( -1.306 12.700 0.000) 12.767 33.093 ( -1.846 -7.453 -0.000) 7.678======================= Grid point 256 (111/165) =======================q-point: (-0.35 -0.15 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.652 ( 1.277 -1.277 -20.064) 20.145 1.704 ( 3.097 -3.097 -14.740) 15.377 2.747 ( -3.272 3.272 12.421) 13.255 2.984 ( 8.086 -8.086 -16.588) 20.147 3.264 ( 0.601 -0.601 3.046) 3.163 3.314 ( 2.065 -2.065 4.063) 5.003 4.165 ( -6.351 6.351 1.206) 9.062 4.360 ( 1.176 -1.176 0.009) 1.664 5.143 ( 1.895 -1.895 19.917) 20.097 12.729 ( -0.761 0.761 -1.008) 1.475 14.013 ( -0.848 0.848 -2.226) 2.529 17.574 ( -0.081 0.081 -1.423) 1.428 17.617 ( 1.707 -1.707 -0.551) 2.476 18.993 ( -1.418 1.418 0.901) 2.199 26.870 ( 0.009 -0.009 0.249) 0.249 31.500 ( -2.007 2.007 -8.842) 9.286 31.604 ( 2.507 -2.507 -9.432) 10.076 33.348 ( -2.806 2.806 4.885) 6.294======================= Grid point 258 (112/165) =======================q-point: ( 0.15 -0.15 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.842 ( -14.890 21.255 0.000) 25.951 2.149 ( 1.263 10.737 0.000) 10.811 2.707 ( -6.973 -9.327 -0.000) 11.645 2.890 ( -9.915 -10.423 -0.000) 14.386 3.180 ( -3.588 -1.358 0.000) 3.836 3.337 ( 6.989 4.744 -0.000) 8.447 4.077 ( 10.266 -1.394 -0.000) 10.360 4.427 ( -5.204 -3.544 0.000) 6.297 4.617 ( -2.591 -3.639 -0.000) 4.467 12.637 ( -1.609 1.010 0.000) 1.900 14.003 ( -0.457 0.951 0.000) 1.055 17.614 ( 1.873 0.918 -0.000) 2.086 17.734 ( -1.251 -0.295 0.000) 1.286 18.836 ( 0.179 0.586 0.000) 0.613 26.867 ( -0.030 -0.247 -0.000) 0.248 31.532 ( 3.747 7.063 0.000) 7.996 32.093 ( -1.738 12.236 0.000) 12.358 32.876 ( -2.460 -9.493 -0.000) 9.807======================= Grid point 259 (113/165) =======================q-point: ( 0.15 -0.15 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( -11.580 18.502 0.000) 21.827 2.128 ( -7.699 -5.037 0.000) 9.201 2.463 ( -5.342 5.373 0.000) 7.577 2.604 ( -1.986 -6.249 -0.000) 6.557 3.069 ( -5.729 2.051 0.000) 6.085 3.512 ( 4.561 -0.601 -0.000) 4.600 4.188 ( 6.422 -5.892 -0.000) 8.715 4.383 ( 1.790 3.399 0.000) 3.842 4.508 ( -2.705 -2.992 -0.000) 4.033 12.631 ( -1.449 1.365 0.000) 1.991 14.010 ( -0.774 0.940 0.000) 1.218 17.663 ( 1.049 0.861 0.000) 1.357 17.706 ( -0.656 -0.628 -0.000) 0.908 18.837 ( -0.881 0.635 0.000) 1.086 26.863 ( 0.037 -0.149 -0.000) 0.153 31.706 ( -1.023 6.263 0.000) 6.346 32.279 ( -2.055 9.312 0.000) 9.536 32.649 ( -0.077 -8.899 -0.000) 8.899======================= Grid point 264 (114/165) =======================q-point: ( 0.65 -0.15 -0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 410Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.174 ( 0.000 6.925 -0.000) 6.925 2.376 ( 0.000 -7.701 0.000) 7.701 2.517 ( -0.000 -0.365 -0.000) 0.365 2.901 ( -0.000 -6.723 -0.000) 6.723 2.983 ( 0.000 1.349 -0.000) 1.349 3.353 ( 0.000 -8.276 -0.000) 8.276 4.190 ( -0.000 4.967 -0.000) 4.967 4.304 ( 0.000 6.413 0.000) 6.413 4.929 ( 0.000 -11.179 -0.000) 11.179 12.613 ( 0.000 -1.343 -0.000) 1.343 13.965 ( 0.000 -0.390 -0.000) 0.390 17.652 ( 0.000 1.717 -0.000) 1.717 17.690 ( -0.000 -0.032 0.000) 0.032 18.827 ( 0.000 -0.488 -0.000) 0.488 26.870 ( 0.000 -0.066 -0.000) 0.066 31.723 ( -0.000 9.927 -0.000) 9.927 31.962 ( 0.000 8.460 0.000) 8.460 32.766 ( 0.000 -13.703 -0.000) 13.703======================= Grid point 266 (115/165) =======================q-point: ( 0.65 -0.15 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.137 ( -1.714 1.714 5.808) 6.294 2.319 ( 1.862 -1.862 -8.380) 8.784 2.578 ( -2.198 2.198 -1.528) 3.464 2.780 ( 1.323 -1.323 5.348) 5.666 3.137 ( 4.621 -4.621 6.271) 9.057 3.170 ( 3.730 -3.730 -6.141) 8.096 4.216 ( -6.301 6.301 -0.928) 8.959 4.443 ( 0.235 -0.235 -0.137) 0.359 4.764 ( 5.747 -5.747 -0.500) 8.142 12.599 ( 0.715 -0.715 0.209) 1.033 13.960 ( 0.181 -0.181 0.200) 0.325 17.665 ( -1.128 1.128 0.563) 1.692 17.697 ( 0.323 -0.323 -0.542) 0.709 18.822 ( 0.523 -0.523 -0.092) 0.745 26.869 ( 0.068 -0.068 -0.051) 0.109 31.832 ( -8.345 8.345 -4.190) 12.523 32.091 ( -3.053 3.053 11.444) 12.231 32.582 ( 8.916 -8.916 -5.700) 13.837======================= Grid point 275 (116/165) =======================q-point: (-0.46 -0.16 0.16)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.071 ( 0.000 -0.505 -21.986) 21.992 2.359 ( -0.000 -8.725 -4.834) 9.975 2.491 ( -0.000 -4.991 4.217) 6.534 2.969 ( -0.000 5.381 7.354) 9.113 3.340 ( -0.000 -7.041 6.092) 9.310 3.508 ( -0.000 -2.477 -0.845) 2.617 3.898 ( 0.000 7.786 1.643) 7.958 4.240 ( 0.000 2.397 -2.086) 3.177 5.065 ( -0.000 -7.434 13.905) 15.768 12.712 ( 0.000 1.131 -0.562) 1.263 14.020 ( 0.000 1.028 -1.690) 1.978 17.589 ( 0.000 0.558 -1.051) 1.190 17.672 ( -0.000 -1.166 -0.616) 1.319 18.905 ( 0.000 2.482 0.251) 2.495 26.865 ( -0.000 -0.044 0.196) 0.201 31.582 ( 0.000 4.310 -5.655) 7.110 31.765 ( 0.000 1.472 -11.872) 11.963 33.177 ( -0.000 0.697 6.744) 6.780======================= Grid point 278 (117/165) =======================q-point: (-0.46 -0.16 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.004 ( 0.416 -5.181 -12.508) 13.545 2.125 ( -1.503 -6.467 -13.599) 15.133 2.487 ( 0.377 1.199 7.342) 7.449 3.078 ( 1.514 2.284 6.490) 7.045 3.271 ( 3.168 -2.674 3.605) 5.494 3.416 ( -0.630 -4.951 -3.212) 5.935 4.011 ( -4.208 6.645 0.655) 7.892 4.345 ( 4.706 2.276 -0.150) 5.230 4.881 ( -1.737 -6.881 15.524) 17.069 12.726 ( -0.847 1.209 -0.788) 1.673 14.036 ( -0.684 1.160 -2.096) 2.491 17.600 ( 0.191 0.179 -1.579) 1.600 17.656 ( 0.872 -1.264 -0.321) 1.569 18.941 ( -0.982 1.967 0.704) 2.308 26.865 ( 0.039 -0.020 0.242) 0.246 31.627 ( -2.184 2.778 -8.350) 9.067 31.834 ( 5.010 -1.651 -9.859) 11.182 33.171 ( -4.406 3.763 6.142) 8.443======================= Grid point 296 (118/165) =======================q-point: ( 0.42 -0.18 0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.183 ( 0.000 11.371 -6.551) 13.123 2.498 ( 0.000 1.836 1.394) 2.306 2.717 ( -0.000 -8.453 -3.004) 8.971 2.849 ( 0.000 -2.666 -3.860) 4.692 3.383 ( -0.000 -4.458 7.132) 8.411 3.435 ( -0.000 -1.989 4.369) 4.800 3.736 ( 0.000 4.203 2.126) 4.710 4.254 ( 0.000 1.772 -4.082) 4.450 4.970 ( -0.000 -8.347 12.568) 15.087 12.696 ( 0.000 1.041 -0.148) 1.052 14.022 ( 0.000 1.309 -0.946) 1.615 17.577 ( 0.000 1.534 -0.395) 1.584 17.724 ( -0.000 -1.461 -1.416) 2.034 18.860 ( 0.000 1.869 -0.037) 1.870 26.864 ( -0.000 -0.170 0.101) 0.198 31.549 ( 0.000 6.480 -2.199) 6.843 31.952 ( 0.000 5.997 -14.142) 15.361 33.055 ( -0.000 -3.660 8.296) 9.068======================= Grid point 299 (119/165) =======================q-point: (-0.58 -0.18 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.226 ( -5.723 -5.269 2.940) 8.316 2.432 ( -3.533 -0.810 -12.752) 13.257 2.522 ( -2.129 -3.672 -3.018) 5.208 2.894 ( 4.610 1.462 3.675) 6.074 3.267 ( 2.520 -3.850 3.759) 5.942 3.426 ( -1.897 -0.767 6.131) 6.464 3.872 ( 0.340 5.551 0.651) 5.600 4.315 ( 2.748 2.233 -1.708) 3.931 4.779 ( -2.463 -7.710 11.386) 13.970 12.711 ( -0.929 1.415 -0.365) 1.732 14.044 ( -0.609 1.437 -1.343) 2.059 17.614 ( 0.884 0.986 -0.816) 1.556 17.694 ( -0.071 -1.361 -1.011) 1.697 18.894 ( -0.631 1.877 0.163) 1.987 26.862 ( 0.039 -0.096 0.171) 0.200 31.682 ( 0.399 5.451 -5.146) 7.507 32.061 ( 3.945 0.412 -12.036) 12.673 32.974 ( -5.319 1.546 8.084) 9.799======================= Grid point 300 (120/165) =======================q-point: (-0.58 -0.18 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 447Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( 0.607 -0.607 1.101) 1.396 2.440 ( 2.366 -2.366 2.266) 4.042 2.444 ( -2.897 2.897 -14.776) 15.333 2.969 ( 1.288 -1.288 6.549) 6.797 3.300 ( 2.831 -2.831 -0.194) 4.009 3.354 ( -0.130 0.130 7.153) 7.155 3.930 ( -3.763 3.763 -0.076) 5.323 4.412 ( 1.185 -1.185 0.178) 1.685 4.630 ( 2.182 -2.182 9.602) 10.086 12.716 ( -1.410 1.410 -0.482) 2.051 14.053 ( -1.210 1.210 -1.518) 2.287 17.639 ( 0.332 -0.332 -1.651) 1.716 17.674 ( 0.562 -0.562 -0.047) 0.796 18.906 ( -1.396 1.396 0.338) 2.004 26.861 ( 0.054 -0.054 0.202) 0.216 31.747 ( -2.498 2.498 -8.007) 8.752 32.107 ( 4.951 -4.951 -7.610) 10.341 32.932 ( -6.579 6.579 6.504) 11.352======================= Grid point 316 (121/165) =======================q-point: ( 0.31 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.024 ( 0.000 17.204 -7.337) 18.703 2.337 ( 0.000 7.751 2.205) 8.058 2.814 ( 0.000 6.801 1.365) 6.937 2.999 ( -0.000 -5.599 -0.585) 5.629 3.134 ( -0.000 2.077 6.980) 7.282 3.583 ( -0.000 -7.259 -0.650) 7.288 3.674 ( -0.000 -2.185 1.832) 2.852 4.390 ( 0.000 -2.468 -9.871) 10.174 4.897 ( -0.000 -10.148 13.485) 16.877 12.680 ( 0.000 0.612 -0.006) 0.612 14.009 ( 0.000 1.280 -0.480) 1.367 17.556 ( 0.000 1.651 -0.714) 1.799 17.767 ( -0.000 -1.014 -0.261) 1.047 18.824 ( 0.000 1.681 0.273) 1.703 26.868 ( -0.000 -0.269 0.010) 0.269 31.424 ( 0.000 7.478 0.060) 7.478 32.031 ( 0.000 11.715 -10.918) 16.014 33.019 ( -0.000 -8.162 7.027) 10.770======================= Grid point 317 (122/165) =======================q-point: (-0.19 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.300 ( 0.000 0.000 -19.009) 19.009 1.300 ( 0.000 0.000 -19.009) 19.009 2.222 ( 0.000 0.000 -32.175) 32.175 3.095 ( -0.000 -0.000 12.330) 12.330 3.317 ( -0.000 -0.000 3.013) 3.013 3.317 ( -0.000 -0.000 3.013) 3.013 4.339 ( -0.000 -0.000 0.253) 0.253 4.339 ( -0.000 -0.000 0.253) 0.253 5.502 ( -0.000 -0.000 20.622) 20.622 12.726 ( 0.000 0.000 -0.909) 0.909 13.997 ( 0.000 0.000 -1.676) 1.676 17.546 ( 0.000 0.000 -1.486) 1.486 17.546 ( 0.000 0.000 -1.486) 1.486 19.050 ( -0.000 -0.000 1.355) 1.355 26.874 ( -0.000 -0.000 0.208) 0.208 31.379 ( 0.000 0.000 -8.339) 8.339 31.379 ( 0.000 0.000 -8.339) 8.339 33.485 ( -0.000 -0.000 3.809) 3.809======================= Grid point 319 (123/165) =======================q-point: ( 0.31 -0.19 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.226 ( -4.562 6.534 -3.835) 8.843 2.424 ( -0.894 3.128 4.587) 5.624 2.736 ( -6.854 -5.581 -4.296) 9.827 2.889 ( -5.597 -0.230 -0.512) 5.625 3.233 ( 0.366 1.155 3.964) 4.145 3.343 ( -0.619 -2.760 2.813) 3.989 3.816 ( 9.167 -1.005 0.110) 9.222 4.344 ( -0.443 -0.336 -5.059) 5.089 4.707 ( -2.010 -6.355 10.824) 12.711 12.687 ( -1.021 1.261 -0.061) 1.624 14.033 ( -0.467 1.486 -0.563) 1.656 17.601 ( 1.112 1.500 -0.664) 1.982 17.737 ( -0.608 -1.194 -0.445) 1.412 18.859 ( -0.190 1.618 -0.044) 1.629 26.863 ( 0.017 -0.220 0.065) 0.230 31.608 ( 2.532 7.760 -1.381) 8.279 32.241 ( 0.216 8.171 -12.529) 14.960 32.831 ( -3.611 -6.138 9.268) 11.688======================= Grid point 320 (124/165) =======================q-point: ( 0.31 -0.19 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.094 ( -4.792 -6.001 -0.595) 7.703 2.425 ( -0.972 2.953 0.783) 3.205 2.541 ( -7.897 1.919 -5.358) 9.734 2.844 ( -3.663 3.995 7.217) 9.026 3.212 ( -1.215 0.776 3.200) 3.510 3.379 ( 4.054 -2.435 -0.544) 4.760 3.912 ( 4.133 -2.620 -0.930) 4.981 4.393 ( 2.707 2.114 -0.414) 3.459 4.559 ( -2.091 -4.190 6.167) 7.743 12.691 ( -1.492 1.611 -0.161) 2.202 14.047 ( -1.061 1.454 -0.687) 1.927 17.653 ( 1.409 1.030 -0.561) 1.833 17.698 ( -0.753 -1.273 -0.396) 1.531 18.876 ( -0.996 1.325 -0.015) 1.657 26.860 ( 0.053 -0.121 0.105) 0.169 31.794 ( 0.524 5.950 -4.417) 7.429 32.332 ( 3.759 -3.006 -7.046) 8.533 32.683 ( -7.744 3.970 6.980) 11.156======================= Grid point 325 (125/165) =======================q-point: (-0.19 -0.19 0.59)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.929 ( 4.120 4.120 -14.657) 15.773 2.423 ( -4.390 -4.390 1.666) 6.428 2.640 ( -0.558 -0.558 4.014) 4.091 2.652 ( 1.311 1.311 -7.123) 7.360 3.046 ( -5.936 -5.936 -3.041) 8.929 3.285 ( -1.247 -1.247 5.898) 6.156 4.235 ( 5.447 5.447 0.926) 7.759 4.445 ( -0.138 -0.138 -0.002) 0.195 4.734 ( -6.188 -6.188 -3.440) 9.403 12.594 ( -0.514 -0.514 -0.252) 0.769 13.961 ( -0.004 -0.004 0.240) 0.240 17.657 ( 1.039 1.039 -0.223) 1.486 17.705 ( -0.308 -0.308 0.299) 0.528 18.824 ( -0.584 -0.584 0.102) 0.832 26.870 ( -0.107 -0.107 0.007) 0.152 31.876 ( 2.724 2.724 -10.386) 11.078 31.908 ( 9.396 9.396 3.465) 13.733 32.689 ( -8.579 -8.579 5.270) 13.228======================= Grid point 326 (126/165) =======================q-point: (-0.19 -0.19 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 244Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.019 ( 0.000 0.000 -11.774) 11.774 2.170 ( 0.000 0.000 -2.059) 2.059 2.655 ( 0.000 0.000 -0.083) 0.083 2.836 ( 0.000 0.000 -7.937) 7.937 2.887 ( 0.000 0.000 -3.279) 3.279 3.224 ( 0.000 0.000 11.434) 11.434 4.431 ( 0.000 0.000 -0.269) 0.269 4.440 ( 0.000 0.000 0.094) 0.094 4.528 ( 0.000 0.000 -2.756) 2.756 12.584 ( 0.000 0.000 -0.015) 0.015 13.960 ( 0.000 0.000 0.387) 0.387 17.680 ( 0.000 0.000 -0.458) 0.458 17.699 ( 0.000 0.000 0.417) 0.417 18.811 ( 0.000 0.000 -0.038) 0.038 26.867 ( 0.000 0.000 -0.022) 0.022 31.932 ( 0.000 0.000 -10.774) 10.774 32.237 ( -0.000 -0.000 -1.385) 1.385 32.381 ( 0.000 0.000 11.127) 11.127======================= Grid point 337 (127/165) =======================q-point: ( 0.20 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( 0.000 18.040 0.000) 18.040 2.046 ( 0.000 18.882 0.000) 18.882 2.417 ( 0.000 21.356 0.000) 21.356 3.093 ( -0.000 -6.722 -0.000) 6.722 3.183 ( -0.000 -5.218 -0.000) 5.218 3.675 ( -0.000 -1.822 -0.000) 1.822 3.759 ( -0.000 -7.426 -0.000) 7.426 4.581 ( 0.000 0.111 0.000) 0.111 4.970 ( -0.000 -15.362 -0.000) 15.362 12.674 ( 0.000 0.040 0.000) 0.040 13.992 ( 0.000 0.970 0.000) 0.970 17.534 ( 0.000 1.345 0.000) 1.345 17.782 ( -0.000 -0.586 -0.000) 0.586 18.783 ( 0.000 1.800 0.000) 1.800 26.873 ( -0.000 -0.251 -0.000) 0.251 31.276 ( 0.000 6.542 0.000) 6.542 31.886 ( 0.000 12.859 0.000) 12.859 33.113 ( -0.000 -7.544 -0.000) 7.544======================= Grid point 338 (128/165) =======================q-point: (-0.30 -0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 0.000 3.197 -19.408) 19.669 1.727 ( 0.000 -8.489 -14.051) 16.416 2.783 ( -0.000 4.022 13.396) 13.987 2.890 ( 0.000 -9.186 -20.344) 22.322 3.252 ( -0.000 0.274 3.209) 3.220 3.297 ( -0.000 -3.789 3.732) 5.318 4.259 ( 0.000 6.741 0.892) 6.799 4.318 ( 0.000 1.557 0.253) 1.577 5.125 ( -0.000 -5.174 21.402) 22.019 12.737 ( 0.000 0.723 -0.995) 1.229 14.023 ( 0.000 1.016 -2.212) 2.434 17.572 ( 0.000 0.401 -1.710) 1.756 17.600 ( -0.000 -2.070 -0.823) 2.228 19.007 ( 0.000 1.490 1.151) 1.882 26.870 ( -0.000 0.015 0.246) 0.246 31.540 ( 0.000 1.213 -9.113) 9.194 31.558 ( 0.000 -0.458 -9.386) 9.397 33.379 ( -0.000 2.207 4.728) 5.218======================= Grid point 340 (129/165) =======================q-point: ( 0.20 -0.20 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.113 ( -2.034 14.457 0.000) 14.599 2.154 ( -10.907 14.022 0.000) 17.764 2.789 ( -1.428 -1.156 -0.000) 1.837 3.040 ( -4.119 -7.744 -0.000) 8.771 3.092 ( 8.534 5.847 -0.000) 10.345 3.393 ( -10.009 -4.628 0.000) 11.027 3.859 ( 11.327 -2.680 -0.000) 11.640 4.530 ( -4.268 -3.268 -0.000) 5.376 4.659 ( -1.498 -8.655 -0.000) 8.784 12.667 ( -1.232 0.783 0.000) 1.460 14.011 ( -0.293 1.182 0.000) 1.218 17.580 ( 1.390 1.415 0.000) 1.983 17.758 ( -0.960 -0.665 0.000) 1.168 18.827 ( 0.520 1.520 0.000) 1.606 26.867 ( -0.014 -0.282 -0.000) 0.282 31.457 ( 3.156 7.803 0.000) 8.417 32.135 ( -1.926 13.510 0.000) 13.646 32.918 ( -1.602 -9.989 -0.000) 10.117======================= Grid point 341 (130/165) =======================q-point: ( 0.20 -0.20 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 460Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.181 ( -7.120 6.810 0.000) 9.852 2.283 ( -5.879 5.650 0.000) 8.154 2.602 ( -8.821 1.705 0.000) 8.984 2.700 ( -7.543 -7.773 -0.000) 10.832 3.174 ( -4.414 0.848 0.000) 4.495 3.400 ( 6.461 1.055 -0.000) 6.547 4.023 ( 9.788 -4.579 -0.000) 10.806 4.384 ( -1.689 -0.294 0.000) 1.715 4.549 ( -1.258 -3.143 -0.000) 3.385 12.661 ( -1.521 1.428 0.000) 2.086 14.026 ( -0.757 1.286 0.000) 1.493 17.636 ( 1.478 1.177 0.000) 1.889 17.723 ( -0.959 -0.795 -0.000) 1.246 18.852 ( -0.566 1.045 0.000) 1.189 26.862 ( 0.019 -0.207 -0.000) 0.208 31.685 ( 2.754 7.984 0.000) 8.445 32.333 ( -3.494 11.430 0.000) 11.952 32.671 ( -1.650 -10.487 -0.000) 10.616======================= Grid point 344 (131/165) =======================q-point: ( 0.20 -0.20 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.047 ( -0.057 0.057 0.000) 0.080 2.358 ( -14.433 14.433 0.000) 20.411 2.491 ( 3.780 -3.780 -0.000) 5.346 2.591 ( -6.400 6.400 0.000) 9.051 3.136 ( -3.812 3.812 0.000) 5.391 3.472 ( 3.228 -3.228 -0.000) 4.565 4.054 ( 7.175 -7.175 -0.000) 10.147 4.436 ( 0.314 -0.314 -0.000) 0.444 4.460 ( -0.313 0.313 0.000) 0.442 12.661 ( -1.599 1.599 0.000) 2.262 14.031 ( -1.150 1.150 0.000) 1.626 17.678 ( -0.130 0.130 0.000) 0.184 17.691 ( 0.330 -0.330 -0.000) 0.466 18.855 ( -1.060 1.060 0.000) 1.500 26.860 ( 0.098 -0.098 -0.000) 0.138 31.814 ( -3.921 3.921 0.000) 5.545 32.452 ( -7.253 7.253 0.000) 10.257 32.491 ( 5.607 -5.607 -0.000) 7.930======================= Grid point 348 (132/165) =======================q-point: ( 0.70 -0.20 -0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 410Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.204 ( 0.000 -2.514 -0.000) 2.514 2.232 ( -0.000 -5.956 0.000) 5.956 2.588 ( 0.000 6.046 -0.000) 6.046 2.842 ( -0.000 0.962 -0.000) 0.962 3.004 ( 0.000 0.759 -0.000) 0.759 3.170 ( 0.000 -9.713 0.000) 9.713 4.314 ( -0.000 7.231 -0.000) 7.231 4.403 ( 0.000 3.353 -0.000) 3.353 4.710 ( -0.000 -10.351 -0.000) 10.351 12.591 ( 0.000 -0.739 -0.000) 0.739 13.958 ( 0.000 -0.221 -0.000) 0.221 17.680 ( 0.000 0.966 -0.000) 0.966 17.690 ( -0.000 -0.009 0.000) 0.009 18.817 ( 0.000 -0.447 -0.000) 0.447 26.868 ( 0.000 -0.075 -0.000) 0.075 31.942 ( -0.000 11.825 -0.000) 11.825 32.102 ( 0.000 5.099 0.000) 5.099 32.486 ( -0.000 -14.003 -0.000) 14.003======================= Grid point 361 (133/165) =======================q-point: (-0.41 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.997 ( 0.000 -5.059 -19.454) 20.101 2.154 ( -0.000 -10.793 -9.383) 14.301 2.477 ( -0.000 2.095 9.948) 10.166 3.060 ( -0.000 3.407 6.012) 6.910 3.231 ( -0.000 -3.525 3.780) 5.169 3.428 ( -0.000 -5.276 -4.315) 6.816 4.065 ( 0.000 8.497 1.923) 8.712 4.282 ( 0.000 1.924 -0.886) 2.118 4.903 ( -0.000 -8.658 16.110) 18.289 12.735 ( 0.000 1.167 -0.791) 1.410 14.044 ( 0.000 1.275 -2.154) 2.503 17.598 ( 0.000 0.388 -1.533) 1.582 17.646 ( -0.000 -1.407 -0.594) 1.527 18.952 ( 0.000 2.055 0.793) 2.203 26.865 ( -0.000 -0.002 0.232) 0.232 31.660 ( 0.000 3.370 -7.285) 8.027 31.770 ( 0.000 -0.770 -11.235) 11.261 33.218 ( -0.000 3.117 6.073) 6.826======================= Grid point 362 (134/165) =======================q-point: (-0.41 -0.21 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.933 ( 1.873 -1.873 -8.411) 8.819 2.011 ( 4.360 -4.360 -16.491) 17.606 2.513 ( -0.932 0.932 11.039) 11.118 3.096 ( -0.566 0.566 3.364) 3.458 3.240 ( 1.959 -1.959 3.258) 4.276 3.326 ( 2.809 -2.809 -7.064) 8.104 4.140 ( -6.167 6.167 1.295) 8.817 4.360 ( 1.240 -1.240 0.007) 1.754 4.766 ( 4.043 -4.043 17.466) 18.378 12.747 ( -0.783 0.783 -0.884) 1.416 14.058 ( -0.889 0.889 -2.280) 2.604 17.603 ( -0.120 0.120 -1.569) 1.579 17.631 ( 1.058 -1.058 -0.843) 1.717 18.973 ( -1.081 1.081 1.083) 1.873 26.865 ( 0.005 -0.005 0.245) 0.245 31.678 ( -2.320 2.320 -9.090) 9.664 31.786 ( 2.687 -2.687 -9.017) 9.785 33.248 ( -3.290 3.290 5.240) 7.007======================= Grid point 381 (135/165) =======================q-point: (-0.53 -0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.288 ( -0.000 -1.062 4.131) 4.266 2.475 ( 0.000 -6.564 -14.820) 16.209 2.556 ( 0.000 -5.536 -5.954) 8.130 2.827 ( -0.000 1.909 5.159) 5.501 3.237 ( -0.000 -5.781 4.341) 7.230 3.448 ( -0.000 -0.234 6.836) 6.840 3.868 ( 0.000 8.199 1.331) 8.306 4.287 ( 0.000 1.359 -2.579) 2.915 4.805 ( -0.000 -8.211 12.163) 14.675 12.721 ( 0.000 1.376 -0.365) 1.424 14.051 ( 0.000 1.534 -1.384) 2.066 17.605 ( 0.000 1.143 -0.722) 1.352 17.694 ( -0.000 -1.505 -1.286) 1.980 18.900 ( 0.000 2.033 0.205) 2.043 26.861 ( -0.000 -0.093 0.160) 0.185 31.676 ( 0.000 6.083 -4.023) 7.293 32.022 ( 0.000 0.696 -14.009) 14.026 33.029 ( -0.000 1.292 8.411) 8.510======================= Grid point 382 (136/165) =======================q-point: (-0.53 -0.23 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.084 ( -5.985 -6.058 0.564) 8.535 2.385 ( 3.540 -3.463 0.847) 5.024 2.452 ( 1.854 -5.638 -13.794) 15.017 2.938 ( 0.775 3.262 6.860) 7.636 3.218 ( 4.269 -0.966 1.841) 4.748 3.392 ( -2.449 -2.272 5.552) 6.480 4.003 ( -2.976 6.672 0.425) 7.317 4.352 ( 3.647 1.402 -0.572) 3.949 4.627 ( -0.969 -7.173 9.867) 12.237 12.740 ( -0.875 1.358 -0.545) 1.705 14.074 ( -0.801 1.458 -1.698) 2.377 17.628 ( 0.545 0.460 -1.229) 1.421 17.667 ( 0.210 -1.243 -0.751) 1.467 18.929 ( -0.820 1.554 0.555) 1.842 26.861 ( 0.025 -0.031 0.194) 0.199 31.780 ( -0.814 4.210 -7.059) 8.259 32.020 ( 3.159 -3.733 -8.951) 10.200 33.050 ( -4.566 5.237 6.060) 9.220======================= Grid point 402 (137/165) =======================q-point: ( 0.36 -0.24 0.24)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.276 ( 0.000 4.160 -3.547) 5.467 2.426 ( 0.000 5.679 4.550) 7.277 2.814 ( 0.000 -5.720 -6.984) 9.027 2.951 ( 0.000 0.411 -4.646) 4.665 3.205 ( -0.000 3.367 10.526) 11.052 3.386 ( -0.000 -11.889 0.765) 11.913 3.698 ( 0.000 4.905 1.646) 5.173 4.350 ( 0.000 -1.266 -6.024) 6.156 4.728 ( -0.000 -6.973 11.789) 13.697 12.698 ( 0.000 1.183 -0.065) 1.185 14.037 ( 0.000 1.584 -0.572) 1.684 17.590 ( 0.000 1.643 -0.724) 1.796 17.743 ( -0.000 -1.342 -0.519) 1.439 18.860 ( 0.000 1.896 -0.017) 1.896 26.863 ( -0.000 -0.227 0.056) 0.234 31.581 ( 0.000 7.996 -1.060) 8.066 32.240 ( 0.000 8.015 -14.597) 16.653 32.869 ( -0.000 -5.729 10.558) 12.012======================= Grid point 403 (138/165) =======================q-point: ( 0.36 -0.24 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.189 ( -3.535 -6.398 0.725) 7.346 2.457 ( -3.082 -4.151 3.337) 6.153 2.698 ( -6.519 5.161 -8.744) 12.066 2.880 ( -0.010 -3.384 -1.654) 3.766 3.195 ( 2.321 -3.968 4.110) 6.166 3.300 ( 3.267 -1.273 5.229) 6.296 3.859 ( 1.307 5.181 0.567) 5.374 4.351 ( 1.395 0.732 -1.958) 2.513 4.594 ( -1.250 -5.123 7.303) 9.008 12.716 ( -0.934 1.573 -0.171) 1.837 14.065 ( -0.671 1.741 -0.753) 2.012 17.629 ( 0.928 1.172 -0.651) 1.631 17.710 ( -0.392 -1.445 -0.572) 1.603 18.892 ( -0.560 1.604 0.052) 1.700 26.859 ( 0.025 -0.127 0.096) 0.161 31.761 ( 2.050 7.263 -2.805) 8.051 32.295 ( 0.501 -3.354 -11.450) 11.942 32.806 ( -4.359 4.315 8.878) 10.791======================= Grid point 406 (139/165) =======================q-point: (-0.64 -0.24 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.023 ( 0.465 -0.465 -1.013) 1.207 2.375 ( 3.580 -3.580 3.939) 6.414 2.685 ( -7.757 7.757 -9.096) 14.250 2.863 ( 2.776 -2.776 3.332) 5.150 3.196 ( 1.371 -1.371 7.958) 8.190 3.316 ( 3.595 -3.595 -1.037) 5.189 3.918 ( -2.852 2.852 1.089) 4.177 4.408 ( 1.127 -1.127 0.173) 1.603 4.500 ( 1.198 -1.198 3.937) 4.286 12.723 ( -1.487 1.487 -0.235) 2.115 14.076 ( -1.401 1.401 -0.845) 2.154 17.666 ( 0.369 -0.369 -1.032) 1.157 17.676 ( 0.307 -0.307 -0.073) 0.441 18.901 ( -1.187 1.187 0.133) 1.684 26.858 ( 0.054 -0.054 0.113) 0.137 31.885 ( -2.628 2.628 -5.610) 6.729 32.224 ( 5.178 -5.178 -4.227) 8.455 32.819 ( -7.520 7.520 4.610) 11.591======================= Grid point 421 (140/165) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.636 ( 0.000 0.000 -15.282) 15.282 1.636 ( 0.000 0.000 -15.282) 15.282 2.786 ( 0.000 0.000 -25.254) 25.254 2.830 ( -0.000 -0.000 14.587) 14.587 3.254 ( -0.000 -0.000 3.292) 3.292 3.254 ( -0.000 -0.000 3.292) 3.292 4.334 ( -0.000 -0.000 0.161) 0.161 4.334 ( -0.000 -0.000 0.161) 0.161 5.064 ( -0.000 -0.000 23.576) 23.576 12.744 ( 0.000 0.000 -0.991) 0.991 14.034 ( 0.000 0.000 -2.133) 2.133 17.577 ( 0.000 0.000 -1.602) 1.602 17.577 ( 0.000 0.000 -1.602) 1.602 19.022 ( -0.000 -0.000 1.463) 1.463 26.870 ( -0.000 -0.000 0.247) 0.247 31.553 ( 0.000 0.000 -9.275) 9.275 31.553 ( 0.000 0.000 -9.275) 9.275 33.403 ( -0.000 -0.000 4.472) 4.472======================= Grid point 422 (141/165) =======================q-point: ( 0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.108 ( 0.000 14.655 0.000) 14.655 2.321 ( 0.000 7.350 0.000) 7.350 2.780 ( 0.000 14.800 0.000) 14.800 2.994 ( -0.000 -2.413 -0.000) 2.413 3.076 ( -0.000 -5.301 -0.000) 5.301 3.596 ( -0.000 -6.675 -0.000) 6.675 3.651 ( -0.000 -2.585 -0.000) 2.585 4.575 ( -0.000 -0.695 -0.000) 0.695 4.675 ( -0.000 -13.295 -0.000) 13.295 12.680 ( 0.000 0.618 0.000) 0.618 14.014 ( 0.000 1.269 0.000) 1.269 17.565 ( 0.000 1.672 0.000) 1.672 17.768 ( -0.000 -0.854 -0.000) 0.854 18.821 ( 0.000 1.982 0.000) 1.982 26.868 ( -0.000 -0.293 -0.000) 0.293 31.423 ( 0.000 8.029 0.000) 8.029 32.156 ( 0.000 13.935 0.000) 13.935 32.935 ( -0.000 -10.154 -0.000) 10.154======================= Grid point 423 (142/165) =======================q-point: ( 0.25 -0.25 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.285 ( -3.185 -0.975 0.000) 3.331 2.355 ( -2.017 8.711 0.000) 8.941 2.798 ( -10.238 3.784 0.000) 10.915 2.872 ( -7.970 -7.668 -0.000) 11.060 3.192 ( 5.872 2.967 -0.000) 6.579 3.319 ( -2.190 -4.179 -0.000) 4.718 3.815 ( 10.267 -1.013 -0.000) 10.317 4.433 ( -2.627 -4.579 -0.000) 5.279 4.559 ( 0.121 -2.661 -0.000) 2.664 12.688 ( -1.024 1.310 0.000) 1.663 14.038 ( -0.476 1.555 0.000) 1.626 17.609 ( 1.038 1.468 0.000) 1.798 17.740 ( -0.664 -1.063 -0.000) 1.253 18.859 ( -0.166 1.638 0.000) 1.646 26.862 ( 0.009 -0.239 -0.000) 0.239 31.622 ( 2.850 8.484 0.000) 8.950 32.405 ( -3.080 13.083 0.000) 13.441 32.701 ( -1.085 -11.294 -0.000) 11.346======================= Grid point 426 (143/165) =======================q-point: ( 0.25 -0.25 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.106 ( -4.818 -5.737 -0.000) 7.492 2.405 ( 1.727 -1.019 -0.000) 2.005 2.638 ( -10.245 4.469 0.000) 11.178 2.724 ( -7.499 7.235 0.000) 10.420 3.186 ( -0.407 -0.980 -0.000) 1.061 3.386 ( 5.488 -2.022 -0.000) 5.849 3.922 ( 5.399 -4.079 -0.000) 6.767 4.401 ( 1.592 1.212 0.000) 2.001 4.493 ( -1.444 -2.331 -0.000) 2.742 12.693 ( -1.501 1.655 0.000) 2.235 14.054 ( -1.103 1.535 0.000) 1.891 17.659 ( 1.287 1.060 0.000) 1.667 17.703 ( -0.781 -1.227 -0.000) 1.455 18.876 ( -0.963 1.266 0.000) 1.591 26.859 ( 0.052 -0.130 -0.000) 0.140 31.840 ( 1.380 7.077 0.000) 7.210 32.422 ( 0.348 -8.039 -0.000) 8.046 32.592 ( -5.753 8.318 0.000) 10.114======================= Grid point 432 (144/165) =======================q-point: (-0.25 -0.25 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 130Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.167 ( 0.000 0.000 -3.264) 3.264 2.167 ( 0.000 0.000 3.264) 3.264 2.656 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 -9.387) 9.387 3.012 ( 0.000 0.000 9.387) 9.387 4.437 ( 0.000 0.000 -0.257) 0.257 4.437 ( 0.000 0.000 0.257) 0.257 4.556 ( 0.000 0.000 0.000) 0.000 12.584 ( 0.000 0.000 0.000) 0.000 13.956 ( 0.000 0.000 0.000) 0.000 17.690 ( 0.000 0.000 -0.546) 0.546 17.690 ( 0.000 0.000 0.546) 0.546 18.812 ( 0.000 0.000 0.000) 0.000 26.867 ( 0.000 0.000 0.000) 0.000 32.155 ( 0.000 0.000 -11.774) 11.774 32.155 ( 0.000 0.000 11.774) 11.774 32.251 ( 0.000 0.000 0.000) 0.000======================= Grid point 444 (145/165) =======================q-point: (-0.36 -0.26 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.916 ( 0.000 -2.637 -13.450) 13.706 1.967 ( 0.000 -7.156 -10.340) 12.574 2.521 ( -0.000 1.670 12.987) 13.094 3.112 ( 0.000 2.591 -0.497) 2.639 3.197 ( -0.000 -0.461 2.634) 2.674 3.308 ( -0.000 -6.350 -6.503) 9.089 4.231 ( 0.000 7.800 2.098) 8.077 4.317 ( 0.000 1.442 -0.158) 1.451 4.727 ( -0.000 -8.381 17.875) 19.742 12.755 ( 0.000 0.758 -0.903) 1.179 14.068 ( 0.000 0.986 -2.297) 2.500 17.605 ( 0.000 0.232 -1.533) 1.551 17.619 ( -0.000 -1.118 -1.133) 1.592 18.984 ( -0.000 1.092 1.218) 1.636 26.865 ( -0.000 0.012 0.241) 0.241 31.713 ( 0.000 1.832 -8.398) 8.596 31.746 ( 0.000 -1.280 -9.568) 9.654 33.283 ( -0.000 2.889 4.916) 5.702======================= Grid point 465 (146/165) =======================q-point: (-0.48 -0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 452Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.201 ( -0.000 -5.946 2.785) 6.566 2.298 ( -0.000 -9.486 -5.988) 11.218 2.426 ( 0.000 -7.131 -7.641) 10.451 2.937 ( 0.000 7.386 4.823) 8.821 3.167 ( -0.000 -1.641 2.690) 3.151 3.420 ( -0.000 -2.355 5.486) 5.970 4.036 ( 0.000 8.111 0.815) 8.152 4.309 ( 0.000 0.868 -1.665) 1.878 4.640 ( -0.000 -8.175 10.269) 13.126 12.749 ( 0.000 1.335 -0.561) 1.448 14.082 ( 0.000 1.561 -1.749) 2.345 17.622 ( 0.000 0.626 -0.981) 1.163 17.665 ( -0.000 -1.368 -1.126) 1.772 18.937 ( 0.000 1.598 0.635) 1.720 26.860 ( -0.000 -0.018 0.187) 0.187 31.786 ( 0.000 4.724 -5.527) 7.271 31.989 ( 0.000 -3.322 -10.728) 11.231 33.098 ( -0.000 4.896 6.045) 7.779======================= Grid point 468 (147/165) =======================q-point: (-0.48 -0.28 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 445Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.028 ( -0.733 0.733 -1.548) 1.863 2.283 ( 8.795 -8.795 -11.030) 16.624 2.332 ( 2.804 -2.804 7.214) 8.232 3.016 ( -4.170 4.170 3.525) 6.870 3.195 ( 2.103 -2.103 1.268) 3.233 3.361 ( 0.426 -0.426 4.307) 4.349 4.122 ( -5.090 5.090 0.413) 7.211 4.360 ( 1.198 -1.198 0.014) 1.695 4.510 ( 3.793 -3.793 8.183) 9.785 12.762 ( -0.841 0.841 -0.652) 1.357 14.099 ( -0.974 0.974 -1.885) 2.334 17.633 ( 0.029 -0.029 -1.357) 1.357 17.647 ( 0.648 -0.648 -0.760) 1.191 18.953 ( -0.853 0.853 0.854) 1.478 26.860 ( -0.000 0.000 0.194) 0.194 31.844 ( -1.994 1.994 -7.673) 8.175 31.946 ( 2.890 -2.890 -7.103) 8.195 33.150 ( -4.046 4.046 4.576) 7.326======================= Grid point 485 (148/165) =======================q-point: ( 0.41 -0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.222 ( -0.000 -5.623 2.152) 6.020 2.506 ( -0.000 -3.476 4.482) 5.672 2.771 ( 0.000 4.896 -10.130) 11.251 2.869 ( -0.000 -10.870 -8.504) 13.801 3.161 ( -0.000 -5.552 4.006) 6.846 3.266 ( -0.000 0.437 10.717) 10.726 3.848 ( 0.000 9.089 0.729) 9.118 4.338 ( 0.000 -0.192 -2.561) 2.568 4.606 ( -0.000 -5.424 7.883) 9.569 12.726 ( 0.000 1.543 -0.173) 1.553 14.072 ( 0.000 1.854 -0.774) 2.009 17.619 ( 0.000 1.236 -0.677) 1.409 17.714 ( -0.000 -1.541 -0.659) 1.676 18.897 ( 0.000 1.732 0.085) 1.734 26.859 ( -0.000 -0.126 0.089) 0.154 31.737 ( 0.000 7.423 -2.118) 7.719 32.293 ( 0.000 -3.206 -13.187) 13.572 32.851 ( -0.000 4.458 9.608) 10.592======================= Grid point 488 (149/165) =======================q-point: (-0.59 -0.29 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 800Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.065 ( -3.680 -4.860 0.562) 6.122 2.332 ( 0.105 -6.296 3.070) 7.005 2.696 ( 8.403 -12.070 -7.901) 16.695 2.857 ( -5.175 6.950 -0.698) 8.693 3.165 ( 2.686 0.934 6.126) 6.754 3.261 ( 1.011 -2.812 4.382) 5.304 3.991 ( -3.493 7.101 0.749) 7.949 4.364 ( 2.402 0.394 -0.528) 2.491 4.499 ( -0.425 -4.297 3.668) 5.665 12.748 ( -0.906 1.477 -0.275) 1.755 14.100 ( -0.889 1.680 -0.947) 2.123 17.647 ( 0.843 0.653 -0.673) 1.261 17.681 ( -0.250 -1.388 -0.563) 1.518 18.921 ( -0.688 1.258 0.270) 1.459 26.858 ( 0.015 -0.037 0.108) 0.115 31.891 ( 1.393 5.480 -4.019) 6.937 32.170 ( 0.558 -7.267 -5.994) 9.437 32.945 ( -4.561 7.754 4.368) 10.001======================= Grid point 505 (150/165) =======================q-point: ( 0.30 -0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.314 ( -0.000 -0.888 -0.000) 0.888 2.376 ( 0.000 5.892 0.000) 5.892 2.943 ( -0.000 -4.247 -0.000) 4.247 3.010 ( 0.000 8.245 0.000) 8.245 3.025 ( 0.000 1.099 0.000) 1.099 3.385 ( -0.000 -14.581 -0.000) 14.581 3.680 ( 0.000 5.478 0.000) 5.478 4.466 ( -0.000 -7.293 -0.000) 7.293 4.554 ( -0.000 -1.418 -0.000) 1.418 12.699 ( 0.000 1.225 0.000) 1.225 14.043 ( 0.000 1.658 0.000) 1.658 17.598 ( 0.000 1.603 0.000) 1.603 17.747 ( -0.000 -1.205 -0.000) 1.205 18.860 ( 0.000 1.927 0.000) 1.927 26.862 ( -0.000 -0.248 -0.000) 0.248 31.591 ( 0.000 8.547 0.000) 8.547 32.438 ( 0.000 14.085 0.000) 14.085 32.712 ( -0.000 -11.917 -0.000) 11.917======================= Grid point 508 (151/165) =======================q-point: ( 0.30 -0.30 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.185 ( -2.156 -6.777 -0.000) 7.112 2.415 ( -2.531 -3.343 -0.000) 4.193 2.794 ( -6.765 0.495 0.000) 6.783 2.900 ( -9.005 5.050 0.000) 10.324 3.139 ( 4.942 -10.156 -0.000) 11.295 3.251 ( 7.603 -0.151 -0.000) 7.605 3.853 ( 1.593 4.814 0.000) 5.071 4.379 ( 0.650 -1.140 -0.000) 1.312 4.513 ( -0.579 -2.227 -0.000) 2.301 12.718 ( -0.936 1.629 0.000) 1.878 14.073 ( -0.692 1.843 0.000) 1.968 17.636 ( 0.884 1.141 0.000) 1.443 17.715 ( -0.454 -1.394 -0.000) 1.466 18.891 ( -0.530 1.512 0.000) 1.602 26.858 ( 0.020 -0.138 -0.000) 0.140 31.789 ( 2.750 7.942 0.000) 8.405 32.447 ( -1.853 -11.083 -0.000) 11.237 32.681 ( -3.022 11.580 0.000) 11.968======================= Grid point 509 (152/165) =======================q-point: ( 0.30 -0.30 0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.041 ( 0.464 -0.464 -0.000) 0.656 2.326 ( 4.075 -4.075 -0.000) 5.763 2.755 ( -4.400 4.400 0.000) 6.223 2.864 ( -6.674 6.674 0.000) 9.439 3.098 ( 7.161 -7.161 -0.000) 10.128 3.328 ( 3.831 -3.831 -0.000) 5.418 3.904 ( -2.393 2.393 0.000) 3.384 4.407 ( 1.098 -1.098 -0.000) 1.552 4.464 ( 0.354 -0.354 -0.000) 0.501 12.725 ( -1.515 1.515 0.000) 2.142 14.085 ( -1.468 1.468 0.000) 2.076 17.676 ( 0.389 -0.389 -0.000) 0.550 17.677 ( 0.218 -0.218 -0.000) 0.308 18.900 ( -1.108 1.108 0.000) 1.567 26.857 ( 0.054 -0.054 -0.000) 0.077 31.944 ( -2.451 2.451 0.000) 3.466 32.266 ( 5.263 -5.263 -0.000) 7.443 32.771 ( -8.063 8.063 0.000) 11.402======================= Grid point 529 (153/165) =======================q-point: (-0.31 -0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.891 ( 0.000 0.000 -10.772) 10.772 1.891 ( 0.000 0.000 -10.772) 10.772 2.537 ( -0.000 -0.000 15.047) 15.047 3.184 ( 0.000 0.000 -14.694) 14.694 3.194 ( -0.000 -0.000 2.764) 2.764 3.194 ( -0.000 -0.000 2.764) 2.764 4.333 ( -0.000 -0.000 0.026) 0.026 4.333 ( -0.000 -0.000 0.026) 0.026 4.619 ( -0.000 -0.000 20.726) 20.726 12.763 ( 0.000 0.000 -0.929) 0.929 14.078 ( 0.000 0.000 -2.288) 2.288 17.607 ( 0.000 0.000 -1.468) 1.468 17.607 ( 0.000 0.000 -1.468) 1.468 18.995 ( -0.000 -0.000 1.368) 1.368 26.865 ( -0.000 -0.000 0.241) 0.241 31.731 ( 0.000 0.000 -8.803) 8.803 31.731 ( 0.000 0.000 -8.803) 8.803 33.315 ( -0.000 -0.000 4.460) 4.460======================= Grid point 550 (154/165) =======================q-point: (-0.43 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.096 ( -0.000 -3.889 -3.769) 5.416 2.127 ( -0.000 -6.703 -6.073) 9.045 2.306 ( -0.000 -4.468 7.421) 8.662 3.077 ( 0.000 6.063 1.784) 6.320 3.152 ( -0.000 -0.216 1.800) 1.813 3.361 ( -0.000 -3.238 3.381) 4.681 4.187 ( 0.000 7.133 1.555) 7.300 4.325 ( 0.000 0.729 -0.617) 0.955 4.480 ( -0.000 -7.808 7.234) 10.644 12.771 ( 0.000 0.829 -0.685) 1.075 14.110 ( 0.000 1.046 -1.930) 2.196 17.630 ( 0.000 0.234 -1.092) 1.117 17.642 ( 0.000 -0.876 -1.090) 1.398 18.962 ( -0.000 0.845 0.959) 1.278 26.860 ( -0.000 0.013 0.190) 0.190 31.860 ( 0.000 2.582 -6.535) 7.026 31.919 ( 0.000 -2.994 -7.868) 8.418 33.193 ( -0.000 3.907 4.179) 5.721======================= Grid point 570 (155/165) =======================q-point: (-0.54 -0.34 0.34)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.112 ( -0.000 -4.736 3.806) 6.076 2.359 ( -0.000 -8.618 -0.475) 8.631 2.566 ( -0.000 -16.444 -4.984) 17.182 2.926 ( 0.000 8.049 -3.329) 8.710 3.119 ( -0.000 -0.141 2.480) 2.484 3.259 ( -0.000 -1.248 9.050) 9.135 4.030 ( 0.000 8.615 -0.012) 8.615 4.336 ( 0.000 -0.022 -0.941) 0.942 4.504 ( -0.000 -4.872 3.979) 6.290 12.757 ( 0.000 1.470 -0.287) 1.498 14.110 ( 0.000 1.790 -0.980) 2.040 17.638 ( 0.000 0.682 -0.628) 0.927 17.683 ( -0.000 -1.447 -0.664) 1.593 18.928 ( 0.000 1.276 0.324) 1.316 26.858 ( -0.000 -0.026 0.104) 0.107 31.870 ( 0.000 5.740 -2.996) 6.475 32.170 ( -0.000 -7.333 -7.245) 10.309 32.992 ( 0.000 7.909 4.465) 9.082======================= Grid point 571 (156/165) =======================q-point: (-0.54 -0.34 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.020 ( -0.525 0.525 1.300) 1.497 2.232 ( 3.383 -3.383 3.279) 5.800 2.434 ( 12.377 -12.377 -4.587) 18.094 2.985 ( -5.548 5.548 -0.678) 7.876 3.185 ( 2.606 -2.606 -0.001) 3.685 3.206 ( -0.511 0.511 9.479) 9.506 4.120 ( -5.395 5.395 0.020) 7.630 4.360 ( 1.107 -1.107 0.008) 1.565 4.429 ( 2.323 -2.323 1.301) 3.533 12.772 ( -0.901 0.901 -0.345) 1.320 14.129 ( -1.069 1.069 -1.071) 1.853 17.654 ( 0.217 -0.217 -0.787) 0.845 17.659 ( 0.422 -0.422 -0.436) 0.739 18.940 ( -0.682 0.682 0.452) 1.065 26.857 ( -0.005 0.005 0.106) 0.107 31.966 ( -1.342 1.342 -4.517) 4.900 32.055 ( 3.053 -3.053 -3.919) 5.831 33.076 ( -4.861 4.861 2.784) 7.417======================= Grid point 590 (157/165) =======================q-point: ( 0.35 -0.35 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.201 ( -0.000 -6.947 -0.000) 6.947 2.453 ( -0.000 -1.237 -0.000) 1.237 2.904 ( 0.000 1.550 0.000) 1.550 3.021 ( -0.000 -18.781 -0.000) 18.781 3.055 ( 0.000 1.549 0.000) 1.549 3.129 ( 0.000 1.871 0.000) 1.871 3.841 ( 0.000 9.544 0.000) 9.544 4.373 ( -0.000 -2.532 -0.000) 2.532 4.518 ( -0.000 -2.114 -0.000) 2.114 12.728 ( 0.000 1.602 0.000) 1.602 14.080 ( 0.000 1.962 0.000) 1.962 17.626 ( 0.000 1.181 0.000) 1.181 17.720 ( -0.000 -1.489 -0.000) 1.489 18.896 ( 0.000 1.631 0.000) 1.631 26.858 ( -0.000 -0.138 -0.000) 0.138 31.758 ( 0.000 7.915 0.000) 7.915 32.469 ( -0.000 -12.008 -0.000) 12.008 32.711 ( 0.000 12.893 0.000) 12.893======================= Grid point 591 (158/165) =======================q-point: ( 0.35 -0.35 0.45)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 450Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.063 ( -1.375 -4.773 -0.000) 4.967 2.295 ( -1.871 -6.622 -0.000) 6.881 2.740 ( 6.631 -10.487 -0.000) 12.408 2.986 ( -0.088 1.838 0.000) 1.840 2.994 ( -4.121 1.850 0.000) 4.517 3.235 ( 5.151 -1.762 -0.000) 5.444 3.982 ( -4.170 7.262 0.000) 8.374 4.369 ( 2.064 -0.185 -0.000) 2.072 4.466 ( -0.247 -2.417 -0.000) 2.429 12.750 ( -0.919 1.523 0.000) 1.778 14.110 ( -0.923 1.763 0.000) 1.990 17.654 ( 0.865 0.654 0.000) 1.085 17.687 ( -0.322 -1.402 -0.000) 1.438 18.918 ( -0.634 1.148 0.000) 1.312 26.857 ( 0.011 -0.038 -0.000) 0.040 31.931 ( 2.447 6.009 0.000) 6.488 32.233 ( -0.725 -9.511 -0.000) 9.539 32.898 ( -4.462 9.503 0.000) 10.498======================= Grid point 631 (159/165) =======================q-point: (-0.38 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.056 ( 0.000 0.000 -6.200) 6.200 2.056 ( 0.000 0.000 -6.200) 6.200 2.259 ( -0.000 -0.000 12.961) 12.961 3.151 ( -0.000 -0.000 1.623) 1.623 3.151 ( -0.000 -0.000 1.623) 1.623 3.317 ( -0.000 -0.000 1.632) 1.632 4.325 ( -0.000 -0.000 7.993) 7.993 4.333 ( 0.000 0.000 -0.080) 0.080 4.333 ( 0.000 0.000 -0.080) 0.080 12.780 ( 0.000 0.000 -0.725) 0.725 14.121 ( 0.000 0.000 -1.971) 1.971 17.633 ( 0.000 0.000 -1.111) 1.111 17.633 ( 0.000 0.000 -1.111) 1.111 18.970 ( -0.000 -0.000 1.070) 1.070 26.861 ( -0.000 -0.000 0.188) 0.188 31.887 ( 0.000 0.000 -6.891) 6.891 31.887 ( 0.000 0.000 -6.891) 6.891 33.235 ( -0.000 -0.000 3.630) 3.630======================= Grid point 654 (160/165) =======================q-point: (-0.49 -0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 440Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.049 ( -0.000 -1.258 4.893) 5.053 2.205 ( -0.000 -6.086 -2.106) 6.440 2.275 ( -0.000 -11.653 -1.436) 11.741 3.063 ( 0.000 5.427 -0.130) 5.429 3.125 ( -0.000 0.440 1.075) 1.162 3.223 ( -0.000 -2.131 8.003) 8.282 4.183 ( 0.000 6.573 -0.584) 6.598 4.336 ( 0.000 -0.044 -0.300) 0.303 4.409 ( -0.000 -4.608 1.073) 4.732 12.781 ( 0.000 0.900 -0.369) 0.973 14.140 ( 0.000 1.140 -1.110) 1.591 17.647 ( 0.000 0.252 -0.602) 0.653 17.659 ( -0.000 -0.907 -0.618) 1.098 18.947 ( 0.000 0.663 0.520) 0.843 26.858 ( -0.000 0.016 0.103) 0.105 31.960 ( 0.000 3.134 -3.580) 4.758 32.042 ( -0.000 -4.797 -4.516) 6.588 33.127 ( 0.000 5.003 2.475) 5.582======================= Grid point 674 (161/165) =======================q-point: ( 0.40 -0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.074 ( -0.000 -5.377 -0.000) 5.377 2.354 ( -0.000 -6.929 -0.000) 6.929 2.622 ( -0.000 -19.331 -0.000) 19.331 2.981 ( 0.000 4.849 0.000) 4.849 3.087 ( 0.000 1.571 0.000) 1.571 3.150 ( -0.000 -0.149 -0.000) 0.149 4.031 ( 0.000 8.985 0.000) 8.985 4.344 ( -0.000 -0.674 -0.000) 0.674 4.469 ( -0.000 -2.832 -0.000) 2.832 12.760 ( 0.000 1.522 0.000) 1.522 14.119 ( 0.000 1.879 0.000) 1.879 17.645 ( 0.000 0.645 0.000) 0.645 17.690 ( -0.000 -1.458 -0.000) 1.458 18.925 ( 0.000 1.156 0.000) 1.156 26.857 ( -0.000 -0.029 -0.000) 0.029 31.900 ( 0.000 6.114 0.000) 6.114 32.246 ( -0.000 -9.887 -0.000) 9.887 32.943 ( 0.000 10.025 0.000) 10.025======================= Grid point 677 (162/165) =======================q-point: ( 0.40 0.60 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.005 ( 1.211 -1.211 -0.000) 1.712 2.200 ( 1.962 -1.962 -0.000) 2.775 2.476 ( 13.064 -13.064 -0.000) 18.476 3.036 ( -2.669 2.669 0.000) 3.774 3.062 ( -3.157 3.157 0.000) 4.465 3.187 ( 2.875 -2.875 -0.000) 4.066 4.119 ( -5.965 5.965 0.000) 8.435 4.360 ( 1.061 -1.061 -0.000) 1.500 4.421 ( 1.788 -1.788 -0.000) 2.529 12.776 ( -0.926 0.926 0.000) 1.309 14.139 ( -1.110 1.110 0.000) 1.570 17.662 ( 0.299 -0.299 -0.000) 0.423 17.663 ( 0.349 -0.349 -0.000) 0.493 18.936 ( -0.614 0.614 0.000) 0.869 26.856 ( -0.008 0.008 0.000) 0.011 32.011 ( -0.987 0.987 0.000) 1.396 32.094 ( 3.116 -3.116 -0.000) 4.406 33.048 ( -5.250 5.250 0.000) 7.424======================= Grid point 738 (163/165) =======================q-point: (-0.44 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.052 ( -0.000 -0.000 7.738) 7.738 2.140 ( 0.000 0.000 -2.557) 2.557 2.140 ( 0.000 0.000 -2.557) 2.557 3.130 ( -0.000 -0.000 0.581) 0.581 3.130 ( -0.000 -0.000 0.581) 0.581 3.189 ( -0.000 -0.000 8.141) 8.141 4.277 ( 0.000 0.000 -0.785) 0.785 4.335 ( 0.000 0.000 -0.088) 0.088 4.335 ( 0.000 0.000 -0.088) 0.088 12.791 ( 0.000 0.000 -0.398) 0.398 14.152 ( 0.000 0.000 -1.150) 1.150 17.649 ( 0.000 0.000 -0.596) 0.596 17.649 ( 0.000 0.000 -0.596) 0.596 18.954 ( -0.000 -0.000 0.591) 0.591 26.858 ( -0.000 -0.000 0.101) 0.101 31.992 ( 0.000 0.000 -3.786) 3.786 31.992 ( 0.000 0.000 -3.786) 3.786 33.178 ( -0.000 -0.000 2.044) 2.044======================= Grid point 763 (164/165) =======================q-point: ( 0.45 0.55 -0.55)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 250Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.996 ( -0.000 -2.354 -0.000) 2.354 2.222 ( -0.000 -5.419 -0.000) 5.419 2.293 ( -0.000 -12.379 -0.000) 12.379 3.065 ( 0.000 3.113 0.000) 3.113 3.114 ( 0.000 1.047 0.000) 1.047 3.135 ( -0.000 -0.911 -0.000) 0.911 4.191 ( 0.000 6.903 0.000) 6.903 4.337 ( -0.000 -0.139 -0.000) 0.139 4.404 ( -0.000 -3.655 -0.000) 3.655 12.785 ( 0.000 0.930 0.000) 0.930 14.151 ( 0.000 1.184 0.000) 1.184 17.653 ( 0.000 0.238 0.000) 0.238 17.665 ( -0.000 -0.928 -0.000) 0.928 18.942 ( 0.000 0.592 0.000) 0.592 26.857 ( 0.000 0.017 0.000) 0.017 31.996 ( 0.000 3.336 0.000) 3.336 32.087 ( -0.000 -5.614 -0.000) 5.614 33.102 ( 0.000 5.527 0.000) 5.527======================= Grid point 846 (165/165) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 5.83e-04 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.974 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 -0.000 0.000) 0.000 3.097 ( 0.000 -0.000 0.000) 0.000 3.125 ( 0.000 0.000 0.000) 0.000 3.125 ( 0.000 -0.000 0.000) 0.000 4.292 ( 0.000 -0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 12.795 ( 0.000 -0.000 0.000) 0.000 14.163 ( 0.000 0.000 0.000) 0.000 17.655 ( 0.000 -0.000 0.000) 0.000 17.655 ( 0.000 -0.000 0.000) 0.000 18.948 ( 0.000 -0.000 0.000) 0.000 26.857 ( 0.000 -0.000 0.000) 0.000 32.030 ( 0.000 -0.000 0.000) 0.000 32.030 ( 0.000 -0.000 0.000) 0.000 33.158 ( 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 3/28800 10.0 18.953 18.953 25.791 -0.000 -0.000 0.000 3/28800 20.0 13.924 13.924 17.904 -0.000 -0.000 0.000 3/28800 30.0 8.868 8.868 10.863 -0.000 -0.000 0.000 3/28800 40.0 6.165 6.165 7.421 -0.000 -0.000 0.000 3/28800 50.0 4.695 4.695 5.604 -0.000 -0.000 0.000 3/28800 60.0 3.800 3.800 4.513 -0.000 -0.000 0.000 3/28800 70.0 3.200 3.200 3.788 -0.000 -0.000 0.000 3/28800 80.0 2.770 2.770 3.270 -0.000 -0.000 0.000 3/28800 90.0 2.445 2.445 2.881 -0.000 -0.000 0.000 3/28800 100.0 2.191 2.191 2.578 -0.000 -0.000 0.000 3/28800 110.0 1.986 1.986 2.334 -0.000 -0.000 0.000 3/28800 120.0 1.818 1.818 2.133 -0.000 -0.000 0.000 3/28800 130.0 1.676 1.676 1.965 -0.000 -0.000 0.000 3/28800 140.0 1.556 1.556 1.822 -0.000 -0.000 0.000 3/28800 150.0 1.453 1.453 1.699 -0.000 -0.000 0.000 3/28800 160.0 1.364 1.364 1.592 -0.000 -0.000 0.000 3/28800 170.0 1.285 1.285 1.499 -0.000 -0.000 0.000 3/28800 180.0 1.216 1.216 1.416 -0.000 -0.000 0.000 3/28800 190.0 1.155 1.155 1.343 -0.000 -0.000 0.000 3/28800 200.0 1.100 1.100 1.277 -0.000 -0.000 0.000 3/28800 210.0 1.051 1.051 1.219 -0.000 -0.000 0.000 3/28800 220.0 1.007 1.007 1.166 -0.000 -0.000 0.000 3/28800 230.0 0.967 0.967 1.118 -0.000 -0.000 0.000 3/28800 240.0 0.931 0.931 1.074 -0.000 -0.000 0.000 3/28800 250.0 0.898 0.898 1.034 -0.000 -0.000 0.000 3/28800 260.0 0.869 0.869 0.998 -0.000 -0.000 0.000 3/28800 270.0 0.841 0.841 0.964 -0.000 -0.000 0.000 3/28800 280.0 0.816 0.816 0.934 -0.000 -0.000 0.000 3/28800 290.0 0.793 0.793 0.905 -0.000 -0.000 0.000 3/28800 300.0 0.772 0.772 0.879 -0.000 -0.000 0.000 3/28800 310.0 0.753 0.753 0.855 -0.000 -0.000 0.000 3/28800 320.0 0.734 0.734 0.832 -0.000 -0.000 0.000 3/28800 330.0 0.718 0.718 0.811 -0.000 -0.000 0.000 3/28800 340.0 0.702 0.702 0.791 -0.000 -0.000 0.000 3/28800 350.0 0.687 0.687 0.773 -0.000 -0.000 0.000 3/28800 360.0 0.673 0.673 0.755 -0.000 -0.000 0.000 3/28800 370.0 0.660 0.660 0.739 -0.000 -0.000 0.000 3/28800 380.0 0.648 0.648 0.724 -0.000 -0.000 0.000 3/28800 390.0 0.636 0.636 0.709 -0.000 -0.000 0.000 3/28800 400.0 0.625 0.625 0.695 -0.000 -0.000 0.000 3/28800 410.0 0.615 0.615 0.682 -0.000 -0.000 0.000 3/28800 420.0 0.605 0.605 0.670 -0.000 -0.000 0.000 3/28800 430.0 0.596 0.596 0.658 -0.000 -0.000 0.000 3/28800 440.0 0.587 0.587 0.646 -0.000 -0.000 0.000 3/28800 450.0 0.578 0.578 0.636 -0.000 -0.000 0.000 3/28800 460.0 0.570 0.570 0.625 -0.000 -0.000 0.000 3/28800 470.0 0.562 0.562 0.615 -0.000 -0.000 0.000 3/28800 480.0 0.555 0.555 0.606 -0.000 -0.000 0.000 3/28800 490.0 0.547 0.547 0.597 -0.000 -0.000 0.000 3/28800 500.0 0.540 0.540 0.588 -0.000 -0.000 0.000 3/28800 510.0 0.533 0.533 0.579 -0.000 -0.000 0.000 3/28800 520.0 0.527 0.527 0.571 -0.000 -0.000 0.000 3/28800 530.0 0.521 0.521 0.563 -0.000 -0.000 0.000 3/28800 540.0 0.514 0.514 0.556 -0.000 -0.000 0.000 3/28800 550.0 0.508 0.508 0.548 -0.000 -0.000 0.000 3/28800 560.0 0.503 0.503 0.541 -0.000 -0.000 0.000 3/28800 570.0 0.497 0.497 0.534 -0.000 -0.000 0.000 3/28800 580.0 0.492 0.492 0.527 -0.000 -0.000 0.000 3/28800 590.0 0.486 0.486 0.521 -0.000 -0.000 0.000 3/28800 600.0 0.481 0.481 0.515 -0.000 -0.000 0.000 3/28800 610.0 0.476 0.476 0.508 -0.000 -0.000 0.000 3/28800 620.0 0.471 0.471 0.502 -0.000 -0.000 0.000 3/28800 630.0 0.466 0.466 0.497 -0.000 -0.000 0.000 3/28800 640.0 0.462 0.462 0.491 -0.000 -0.000 0.000 3/28800 650.0 0.457 0.457 0.485 -0.000 -0.000 0.000 3/28800 660.0 0.453 0.453 0.480 -0.000 -0.000 0.000 3/28800 670.0 0.448 0.448 0.475 -0.000 -0.000 0.000 3/28800 680.0 0.444 0.444 0.470 -0.000 -0.000 0.000 3/28800 690.0 0.440 0.440 0.465 -0.000 -0.000 0.000 3/28800 700.0 0.436 0.436 0.460 -0.000 -0.000 0.000 3/28800 710.0 0.432 0.432 0.455 -0.000 -0.000 0.000 3/28800 720.0 0.428 0.428 0.451 -0.000 -0.000 0.000 3/28800 730.0 0.424 0.424 0.446 -0.000 -0.000 0.000 3/28800 740.0 0.420 0.420 0.442 -0.000 -0.000 0.000 3/28800 750.0 0.417 0.417 0.437 -0.000 -0.000 0.000 3/28800 760.0 0.413 0.413 0.433 -0.000 -0.000 0.000 3/28800 770.0 0.410 0.410 0.429 -0.000 -0.000 0.000 3/28800 780.0 0.406 0.406 0.425 -0.000 -0.000 0.000 3/28800 790.0 0.403 0.403 0.421 -0.000 -0.000 0.000 3/28800 800.0 0.399 0.399 0.417 -0.000 -0.000 0.000 3/28800 810.0 0.396 0.396 0.413 -0.000 -0.000 0.000 3/28800 820.0 0.393 0.393 0.409 -0.000 -0.000 0.000 3/28800 830.0 0.390 0.390 0.406 -0.000 -0.000 0.000 3/28800 840.0 0.386 0.386 0.402 -0.000 -0.000 0.000 3/28800 850.0 0.383 0.383 0.398 -0.000 -0.000 0.000 3/28800 860.0 0.380 0.380 0.395 -0.000 -0.000 0.000 3/28800 870.0 0.377 0.377 0.392 -0.000 -0.000 0.000 3/28800 880.0 0.374 0.374 0.388 -0.000 -0.000 0.000 3/28800 890.0 0.372 0.372 0.385 -0.000 -0.000 0.000 3/28800 900.0 0.369 0.369 0.382 -0.000 -0.000 0.000 3/28800 910.0 0.366 0.366 0.379 -0.000 -0.000 0.000 3/28800 920.0 0.363 0.363 0.375 -0.000 -0.000 0.000 3/28800 930.0 0.360 0.360 0.372 -0.000 -0.000 0.000 3/28800 940.0 0.358 0.358 0.369 -0.000 -0.000 0.000 3/28800 950.0 0.355 0.355 0.366 -0.000 -0.000 0.000 3/28800 960.0 0.353 0.353 0.363 -0.000 -0.000 0.000 3/28800 970.0 0.350 0.350 0.361 -0.000 -0.000 0.000 3/28800 980.0 0.348 0.348 0.358 -0.000 -0.000 0.000 3/28800 990.0 0.345 0.345 0.355 -0.000 -0.000 0.000 3/28800 1000.0 0.343 0.343 0.352 -0.000 -0.000 0.000 3/28800Thermal conductivity related properties were written into "kappa-m21080.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 09:31:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|