# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/31d1effd-f1c7-43b9-bde6-a08843554cee/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 K4ZnAs2 / R-3m (166) / materials id 571461](https://mdr.nims.go.jp/datasets/03d0ba53-caa2-4ed1-9861-94e62b091b57) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 19:27:49]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 144------------------------------ primitive cell ------------------------------Lattice vectors: a 2.849036170207537 1.644891799800298 8.909654259999991 b -2.849036170207531 1.644891799800298 8.909654259999991 c 0.000000000000003 -3.289783599600602 8.909654259999991Atomic positions (fractional): *1 K 0.38359908092004 0.38359908092004 0.38359908092004 39.098 *2 K 0.20876835040363 0.20876835040363 0.20876835040363 39.098 3 K 0.79123164959637 0.79123164959637 0.79123164959637 39.098 4 K 0.61640091907996 0.61640091907996 0.61640091907996 39.098 *5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *6 As 0.08558937656887 0.08558937656887 0.08558937656887 74.922 7 As 0.91441062343113 0.91441062343113 0.91441062343113 74.922-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.698072340415068 0.000000000000000 0.000000000000000 b -2.849036170207534 4.934675399400900 0.000000000000000 c 0.000000000000000 0.000000000000000 26.728962780000000Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.05026574758671 39.098 > 1 *2 K 0.00000000000000 0.00000000000000 0.20876835040363 39.098 > 2 3 K 0.66666666666667 0.33333333333333 0.12456498292970 39.098 > 3 4 K 0.33333333333333 0.66666666666667 0.28306758574662 39.098 > 4 5 K 0.00000000000000 0.00000000000000 0.38359908092004 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.54210168373696 39.098 > 2 7 K 0.33333333333333 0.66666666666667 0.45789831626304 39.098 > 3 8 K 0.00000000000000 0.00000000000000 0.61640091907996 39.098 > 4 9 K 0.66666666666667 0.33333333333333 0.71693241425337 39.098 > 1 10 K 0.33333333333333 0.66666666666667 0.87543501707030 39.098 > 2 11 K 0.00000000000000 0.00000000000000 0.79123164959637 39.098 > 3 12 K 0.66666666666667 0.33333333333333 0.94973425241329 39.098 > 4 *13 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 14 Zn 0.66666666666667 0.33333333333333 0.33333333333333 65.380 > 5 15 Zn 0.33333333333333 0.66666666666667 0.66666666666667 65.380 > 5 *16 As 0.00000000000000 0.00000000000000 0.08558937656887 74.922 > 6 17 As 0.66666666666667 0.33333333333333 0.24774395676447 74.922 > 7 18 As 0.66666666666667 0.33333333333333 0.41892270990220 74.922 > 6 19 As 0.33333333333333 0.66666666666667 0.58107729009780 74.922 > 7 20 As 0.33333333333333 0.66666666666667 0.75225604323553 74.922 > 6 21 As 0.00000000000000 0.00000000000000 0.91441062343113 74.922 > 7-------------------------------- super cell --------------------------------Lattice vectors: a 11.396144680830137 0.000000000000000 0.000000000000000 b -5.698072340415068 9.869350798801801 0.000000000000000 c 0.000000000000000 0.000000000000000 26.728962780000000Atomic positions (fractional): *1 K 0.16666666666667 0.33333333333333 0.05026574758671 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.05026574758671 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.05026574758671 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.05026574758671 39.098 > 1 *5 K 0.00000000000000 0.00000000000000 0.20876835040363 39.098 > 2 6 K 0.50000000000000 0.00000000000000 0.20876835040363 39.098 > 2 7 K 0.00000000000000 0.50000000000000 0.20876835040363 39.098 > 2 8 K 0.50000000000000 0.50000000000000 0.20876835040363 39.098 > 2 9 K 0.33333333333333 0.16666666666667 0.12456498292970 39.098 > 3 10 K 0.83333333333333 0.16666666666667 0.12456498292970 39.098 > 3 11 K 0.33333333333333 0.66666666666667 0.12456498292970 39.098 > 3 12 K 0.83333333333333 0.66666666666667 0.12456498292970 39.098 > 3 13 K 0.16666666666667 0.33333333333333 0.28306758574662 39.098 > 4 14 K 0.66666666666667 0.33333333333333 0.28306758574662 39.098 > 4 15 K 0.16666666666667 0.83333333333333 0.28306758574662 39.098 > 4 16 K 0.66666666666667 0.83333333333333 0.28306758574662 39.098 > 4 17 K 0.00000000000000 0.00000000000000 0.38359908092004 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.38359908092004 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.38359908092004 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.38359908092004 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.54210168373696 39.098 > 2 22 K 0.83333333333333 0.16666666666667 0.54210168373696 39.098 > 2 23 K 0.33333333333333 0.66666666666667 0.54210168373696 39.098 > 2 24 K 0.83333333333333 0.66666666666667 0.54210168373696 39.098 > 2 25 K 0.16666666666667 0.33333333333333 0.45789831626304 39.098 > 3 26 K 0.66666666666667 0.33333333333333 0.45789831626304 39.098 > 3 27 K 0.16666666666667 0.83333333333333 0.45789831626304 39.098 > 3 28 K 0.66666666666667 0.83333333333333 0.45789831626304 39.098 > 3 29 K 0.00000000000000 0.00000000000000 0.61640091907996 39.098 > 4 30 K 0.50000000000000 0.00000000000000 0.61640091907996 39.098 > 4 31 K 0.00000000000000 0.50000000000000 0.61640091907996 39.098 > 4 32 K 0.50000000000000 0.50000000000000 0.61640091907996 39.098 > 4 33 K 0.33333333333333 0.16666666666667 0.71693241425337 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.71693241425337 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.71693241425337 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.71693241425337 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.87543501707030 39.098 > 2 38 K 0.66666666666667 0.33333333333333 0.87543501707030 39.098 > 2 39 K 0.16666666666667 0.83333333333333 0.87543501707030 39.098 > 2 40 K 0.66666666666667 0.83333333333333 0.87543501707030 39.098 > 2 41 K 0.00000000000000 0.00000000000000 0.79123164959637 39.098 > 3 42 K 0.50000000000000 0.00000000000000 0.79123164959637 39.098 > 3 43 K 0.00000000000000 0.50000000000000 0.79123164959637 39.098 > 3 44 K 0.50000000000000 0.50000000000000 0.79123164959637 39.098 > 3 45 K 0.33333333333333 0.16666666666667 0.94973425241329 39.098 > 4 46 K 0.83333333333333 0.16666666666667 0.94973425241329 39.098 > 4 47 K 0.33333333333333 0.66666666666667 0.94973425241329 39.098 > 4 48 K 0.83333333333333 0.66666666666667 0.94973425241329 39.098 > 4 *49 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 5 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 5 51 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 5 52 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 5 53 Zn 0.33333333333333 0.16666666666667 0.33333333333333 65.380 > 5 54 Zn 0.83333333333333 0.16666666666667 0.33333333333333 65.380 > 5 55 Zn 0.33333333333333 0.66666666666667 0.33333333333333 65.380 > 5 56 Zn 0.83333333333333 0.66666666666667 0.33333333333333 65.380 > 5 57 Zn 0.16666666666667 0.33333333333333 0.66666666666667 65.380 > 5 58 Zn 0.66666666666667 0.33333333333333 0.66666666666667 65.380 > 5 59 Zn 0.16666666666667 0.83333333333333 0.66666666666667 65.380 > 5 60 Zn 0.66666666666667 0.83333333333333 0.66666666666667 65.380 > 5 *61 As 0.00000000000000 0.00000000000000 0.08558937656887 74.922 > 6 62 As 0.50000000000000 0.00000000000000 0.08558937656887 74.922 > 6 63 As 0.00000000000000 0.50000000000000 0.08558937656887 74.922 > 6 64 As 0.50000000000000 0.50000000000000 0.08558937656887 74.922 > 6 65 As 0.33333333333333 0.16666666666667 0.24774395676447 74.922 > 7 66 As 0.83333333333333 0.16666666666667 0.24774395676447 74.922 > 7 67 As 0.33333333333333 0.66666666666667 0.24774395676447 74.922 > 7 68 As 0.83333333333333 0.66666666666667 0.24774395676447 74.922 > 7 69 As 0.33333333333333 0.16666666666667 0.41892270990220 74.922 > 6 70 As 0.83333333333333 0.16666666666667 0.41892270990220 74.922 > 6 71 As 0.33333333333333 0.66666666666667 0.41892270990220 74.922 > 6 72 As 0.83333333333333 0.66666666666667 0.41892270990220 74.922 > 6 73 As 0.16666666666667 0.33333333333333 0.58107729009780 74.922 > 7 74 As 0.66666666666667 0.33333333333333 0.58107729009780 74.922 > 7 75 As 0.16666666666667 0.83333333333333 0.58107729009780 74.922 > 7 76 As 0.66666666666667 0.83333333333333 0.58107729009780 74.922 > 7 77 As 0.16666666666667 0.33333333333333 0.75225604323553 74.922 > 6 78 As 0.66666666666667 0.33333333333333 0.75225604323553 74.922 > 6 79 As 0.16666666666667 0.83333333333333 0.75225604323553 74.922 > 6 80 As 0.66666666666667 0.83333333333333 0.75225604323553 74.922 > 6 81 As 0.00000000000000 0.00000000000000 0.91441062343113 74.922 > 7 82 As 0.50000000000000 0.00000000000000 0.91441062343113 74.922 > 7 83 As 0.00000000000000 0.50000000000000 0.91441062343113 74.922 > 7 84 As 0.50000000000000 0.50000000000000 0.91441062343113 74.922 > 7----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8347138 0.0000000 0.0000000 -0.0000000 4.8347138 0.0000000 0.0000000 0.0000000 6.1748508-------------------------- Born effective charges -------------------------- 1 K 1.0761082 -0.0000000 0.0000000 0.0000000 1.0761082 0.0000000 0.0000000 0.0000000 0.6512256 2 K 0.8955237 0.0000000 0.0000000 -0.0000000 0.8955237 0.0000000 0.0000000 0.0000000 1.3443885 3 K 0.8955237 0.0000000 0.0000000 -0.0000000 0.8955237 0.0000000 0.0000000 0.0000000 1.3443885 4 K 1.0761082 -0.0000000 0.0000000 0.0000000 1.0761082 0.0000000 0.0000000 0.0000000 0.6512256 5 Zn -0.7551775 0.0000000 0.0000000 -0.0000000 -0.7551775 0.0000000 0.0000000 0.0000000 2.0367284 6 As -1.5940431 0.0000000 0.0000000 0.0000000 -1.5940431 0.0000000 0.0000000 0.0000000 -3.0139783 7 As -1.5940431 0.0000000 0.0000000 0.0000000 -1.5940431 0.0000000 0.0000000 0.0000000 -3.0139783----------------------------------------------------------------------------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: 252/252Permutation basis: 3486/3486Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 294Number of blocks in projector: 324Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 132Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 74Use standard eigh solver.Tree of FC basis block matrices:- (294, 286), data: False|-- (74, 74), data: True|-- (88, 84), data: True|-- (132, 128), data: True-----Solver_atoms: 1 -- 84 / 84Time (Solver_compr_matrix_reshape): 0.004Solver_block: 80 / 80 - Time: 0.126Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.131--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 252/252Permutation basis: 3486/3486Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 294Number of blocks in projector: 324Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 132Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 74Use standard eigh solver.Tree of FC basis block matrices:- (294, 286), data: False|-- (74, 74), data: True|-- (88, 84), data: True|-- (132, 128), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 19:27:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:27:52]-------------------------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 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.849036170207537 1.644891799800298 8.909654259999991 b -2.849036170207531 1.644891799800298 8.909654259999991 c 0.000000000000003 -3.289783599600602 8.909654259999991Atomic positions (fractional): 1 K 0.38359908092004 0.38359908092004 0.38359908092004 39.098 2 K 0.20876835040363 0.20876835040363 0.20876835040363 39.098 3 K 0.79123164959637 0.79123164959637 0.79123164959637 39.098 4 K 0.61640091907996 0.61640091907996 0.61640091907996 39.098 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 As 0.08558937656887 0.08558937656887 0.08558937656887 74.922 7 As 0.91441062343113 0.91441062343113 0.91441062343113 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 11.396144680830137 0.000000000000000 0.000000000000000 b -5.698072340415068 9.869350798801801 0.000000000000000 c 0.000000000000000 0.000000000000000 26.728962780000000Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.05026574758671 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.05026574758671 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.05026574758671 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.05026574758671 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.20876835040363 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.20876835040363 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.20876835040363 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.20876835040363 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.12456498292970 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.12456498292970 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.12456498292970 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.12456498292970 39.098 > 9 13 K 0.16666666666667 0.33333333333333 0.28306758574662 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.28306758574662 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.28306758574662 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.28306758574662 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.38359908092004 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.38359908092004 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.38359908092004 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.38359908092004 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.54210168373696 39.098 > 5 22 K 0.83333333333333 0.16666666666667 0.54210168373696 39.098 > 5 23 K 0.33333333333333 0.66666666666667 0.54210168373696 39.098 > 5 24 K 0.83333333333333 0.66666666666667 0.54210168373696 39.098 > 5 25 K 0.16666666666667 0.33333333333333 0.45789831626304 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.45789831626304 39.098 > 9 27 K 0.16666666666667 0.83333333333333 0.45789831626304 39.098 > 9 28 K 0.66666666666667 0.83333333333333 0.45789831626304 39.098 > 9 29 K 0.00000000000000 0.00000000000000 0.61640091907996 39.098 > 13 30 K 0.50000000000000 0.00000000000000 0.61640091907996 39.098 > 13 31 K 0.00000000000000 0.50000000000000 0.61640091907996 39.098 > 13 32 K 0.50000000000000 0.50000000000000 0.61640091907996 39.098 > 13 33 K 0.33333333333333 0.16666666666667 0.71693241425337 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.71693241425337 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.71693241425337 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.71693241425337 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.87543501707030 39.098 > 5 38 K 0.66666666666667 0.33333333333333 0.87543501707030 39.098 > 5 39 K 0.16666666666667 0.83333333333333 0.87543501707030 39.098 > 5 40 K 0.66666666666667 0.83333333333333 0.87543501707030 39.098 > 5 41 K 0.00000000000000 0.00000000000000 0.79123164959637 39.098 > 9 42 K 0.50000000000000 0.00000000000000 0.79123164959637 39.098 > 9 43 K 0.00000000000000 0.50000000000000 0.79123164959637 39.098 > 9 44 K 0.50000000000000 0.50000000000000 0.79123164959637 39.098 > 9 45 K 0.33333333333333 0.16666666666667 0.94973425241329 39.098 > 13 46 K 0.83333333333333 0.16666666666667 0.94973425241329 39.098 > 13 47 K 0.33333333333333 0.66666666666667 0.94973425241329 39.098 > 13 48 K 0.83333333333333 0.66666666666667 0.94973425241329 39.098 > 13 49 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 49 51 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 49 52 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 49 53 Zn 0.33333333333333 0.16666666666667 0.33333333333333 65.380 > 49 54 Zn 0.83333333333333 0.16666666666667 0.33333333333333 65.380 > 49 55 Zn 0.33333333333333 0.66666666666667 0.33333333333333 65.380 > 49 56 Zn 0.83333333333333 0.66666666666667 0.33333333333333 65.380 > 49 57 Zn 0.16666666666667 0.33333333333333 0.66666666666667 65.380 > 49 58 Zn 0.66666666666667 0.33333333333333 0.66666666666667 65.380 > 49 59 Zn 0.16666666666667 0.83333333333333 0.66666666666667 65.380 > 49 60 Zn 0.66666666666667 0.83333333333333 0.66666666666667 65.380 > 49 61 As 0.00000000000000 0.00000000000000 0.08558937656887 74.922 > 61 62 As 0.50000000000000 0.00000000000000 0.08558937656887 74.922 > 61 63 As 0.00000000000000 0.50000000000000 0.08558937656887 74.922 > 61 64 As 0.50000000000000 0.50000000000000 0.08558937656887 74.922 > 61 65 As 0.33333333333333 0.16666666666667 0.24774395676447 74.922 > 65 66 As 0.83333333333333 0.16666666666667 0.24774395676447 74.922 > 65 67 As 0.33333333333333 0.66666666666667 0.24774395676447 74.922 > 65 68 As 0.83333333333333 0.66666666666667 0.24774395676447 74.922 > 65 69 As 0.33333333333333 0.16666666666667 0.41892270990220 74.922 > 61 70 As 0.83333333333333 0.16666666666667 0.41892270990220 74.922 > 61 71 As 0.33333333333333 0.66666666666667 0.41892270990220 74.922 > 61 72 As 0.83333333333333 0.66666666666667 0.41892270990220 74.922 > 61 73 As 0.16666666666667 0.33333333333333 0.58107729009780 74.922 > 65 74 As 0.66666666666667 0.33333333333333 0.58107729009780 74.922 > 65 75 As 0.16666666666667 0.83333333333333 0.58107729009780 74.922 > 65 76 As 0.66666666666667 0.83333333333333 0.58107729009780 74.922 > 65 77 As 0.16666666666667 0.33333333333333 0.75225604323553 74.922 > 61 78 As 0.66666666666667 0.33333333333333 0.75225604323553 74.922 > 61 79 As 0.16666666666667 0.83333333333333 0.75225604323553 74.922 > 61 80 As 0.66666666666667 0.83333333333333 0.75225604323553 74.922 > 61 81 As 0.00000000000000 0.00000000000000 0.91441062343113 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.91441062343113 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.91441062343113 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.91441062343113 74.922 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 4.8347138 0.0000000 0.0000000 -0.0000000 4.8347138 0.0000000 0.0000000 0.0000000 6.1748508-------------------------- Born effective charges -------------------------- 1 K 1.0761082 -0.0000000 0.0000000 0.0000000 1.0761082 0.0000000 0.0000000 0.0000000 0.6512256 2 K 0.8955237 0.0000000 0.0000000 -0.0000000 0.8955237 0.0000000 0.0000000 0.0000000 1.3443885 3 K 0.8955237 0.0000000 0.0000000 -0.0000000 0.8955237 0.0000000 0.0000000 0.0000000 1.3443885 4 K 1.0761082 -0.0000000 0.0000000 0.0000000 1.0761082 0.0000000 0.0000000 0.0000000 0.6512256 5 Zn -0.7551775 0.0000000 0.0000000 -0.0000000 -0.7551775 0.0000000 0.0000000 0.0000000 2.0367284 6 As -1.5940431 0.0000000 0.0000000 0.0000000 -1.5940431 0.0000000 0.0000000 0.0000000 -3.0139783 7 As -1.5940431 0.0000000 0.0000000 0.0000000 -1.5940431 0.0000000 0.0000000 0.0000000 -3.0139783----------------------------------------------------------------------------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[ 5, 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[ 49, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 61, 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: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:27:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 19:27:58]-------------------------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 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.849036170207537 1.644891799800298 8.909654259999991 b -2.849036170207531 1.644891799800298 8.909654259999991 c 0.000000000000003 -3.289783599600602 8.909654259999991Atomic positions (fractional): 1 K 0.38359908092004 0.38359908092004 0.38359908092004 39.098 2 K 0.20876835040363 0.20876835040363 0.20876835040363 39.098 3 K 0.79123164959637 0.79123164959637 0.79123164959637 39.098 4 K 0.61640091907996 0.61640091907996 0.61640091907996 39.098 5 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 6 As 0.08558937656887 0.08558937656887 0.08558937656887 74.922 7 As 0.91441062343113 0.91441062343113 0.91441062343113 74.922-------------------------------- supercell ---------------------------------Lattice vectors: a 11.396144680830137 0.000000000000000 0.000000000000000 b -5.698072340415068 9.869350798801801 0.000000000000000 c 0.000000000000000 0.000000000000000 26.728962780000000Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.05026574758671 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.05026574758671 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.05026574758671 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.05026574758671 39.098 > 1 5 K 0.00000000000000 0.00000000000000 0.20876835040363 39.098 > 5 6 K 0.50000000000000 0.00000000000000 0.20876835040363 39.098 > 5 7 K 0.00000000000000 0.50000000000000 0.20876835040363 39.098 > 5 8 K 0.50000000000000 0.50000000000000 0.20876835040363 39.098 > 5 9 K 0.33333333333333 0.16666666666667 0.12456498292970 39.098 > 9 10 K 0.83333333333333 0.16666666666667 0.12456498292970 39.098 > 9 11 K 0.33333333333333 0.66666666666667 0.12456498292970 39.098 > 9 12 K 0.83333333333333 0.66666666666667 0.12456498292970 39.098 > 9 13 K 0.16666666666667 0.33333333333333 0.28306758574662 39.098 > 13 14 K 0.66666666666667 0.33333333333333 0.28306758574662 39.098 > 13 15 K 0.16666666666667 0.83333333333333 0.28306758574662 39.098 > 13 16 K 0.66666666666667 0.83333333333333 0.28306758574662 39.098 > 13 17 K 0.00000000000000 0.00000000000000 0.38359908092004 39.098 > 1 18 K 0.50000000000000 0.00000000000000 0.38359908092004 39.098 > 1 19 K 0.00000000000000 0.50000000000000 0.38359908092004 39.098 > 1 20 K 0.50000000000000 0.50000000000000 0.38359908092004 39.098 > 1 21 K 0.33333333333333 0.16666666666667 0.54210168373696 39.098 > 5 22 K 0.83333333333333 0.16666666666667 0.54210168373696 39.098 > 5 23 K 0.33333333333333 0.66666666666667 0.54210168373696 39.098 > 5 24 K 0.83333333333333 0.66666666666667 0.54210168373696 39.098 > 5 25 K 0.16666666666667 0.33333333333333 0.45789831626304 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.45789831626304 39.098 > 9 27 K 0.16666666666667 0.83333333333333 0.45789831626304 39.098 > 9 28 K 0.66666666666667 0.83333333333333 0.45789831626304 39.098 > 9 29 K 0.00000000000000 0.00000000000000 0.61640091907996 39.098 > 13 30 K 0.50000000000000 0.00000000000000 0.61640091907996 39.098 > 13 31 K 0.00000000000000 0.50000000000000 0.61640091907996 39.098 > 13 32 K 0.50000000000000 0.50000000000000 0.61640091907996 39.098 > 13 33 K 0.33333333333333 0.16666666666667 0.71693241425337 39.098 > 1 34 K 0.83333333333333 0.16666666666667 0.71693241425337 39.098 > 1 35 K 0.33333333333333 0.66666666666667 0.71693241425337 39.098 > 1 36 K 0.83333333333333 0.66666666666667 0.71693241425337 39.098 > 1 37 K 0.16666666666667 0.33333333333333 0.87543501707030 39.098 > 5 38 K 0.66666666666667 0.33333333333333 0.87543501707030 39.098 > 5 39 K 0.16666666666667 0.83333333333333 0.87543501707030 39.098 > 5 40 K 0.66666666666667 0.83333333333333 0.87543501707030 39.098 > 5 41 K 0.00000000000000 0.00000000000000 0.79123164959637 39.098 > 9 42 K 0.50000000000000 0.00000000000000 0.79123164959637 39.098 > 9 43 K 0.00000000000000 0.50000000000000 0.79123164959637 39.098 > 9 44 K 0.50000000000000 0.50000000000000 0.79123164959637 39.098 > 9 45 K 0.33333333333333 0.16666666666667 0.94973425241329 39.098 > 13 46 K 0.83333333333333 0.16666666666667 0.94973425241329 39.098 > 13 47 K 0.33333333333333 0.66666666666667 0.94973425241329 39.098 > 13 48 K 0.83333333333333 0.66666666666667 0.94973425241329 39.098 > 13 49 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 49 50 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 49 51 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 49 52 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 49 53 Zn 0.33333333333333 0.16666666666667 0.33333333333333 65.380 > 49 54 Zn 0.83333333333333 0.16666666666667 0.33333333333333 65.380 > 49 55 Zn 0.33333333333333 0.66666666666667 0.33333333333333 65.380 > 49 56 Zn 0.83333333333333 0.66666666666667 0.33333333333333 65.380 > 49 57 Zn 0.16666666666667 0.33333333333333 0.66666666666667 65.380 > 49 58 Zn 0.66666666666667 0.33333333333333 0.66666666666667 65.380 > 49 59 Zn 0.16666666666667 0.83333333333333 0.66666666666667 65.380 > 49 60 Zn 0.66666666666667 0.83333333333333 0.66666666666667 65.380 > 49 61 As 0.00000000000000 0.00000000000000 0.08558937656887 74.922 > 61 62 As 0.50000000000000 0.00000000000000 0.08558937656887 74.922 > 61 63 As 0.00000000000000 0.50000000000000 0.08558937656887 74.922 > 61 64 As 0.50000000000000 0.50000000000000 0.08558937656887 74.922 > 61 65 As 0.33333333333333 0.16666666666667 0.24774395676447 74.922 > 65 66 As 0.83333333333333 0.16666666666667 0.24774395676447 74.922 > 65 67 As 0.33333333333333 0.66666666666667 0.24774395676447 74.922 > 65 68 As 0.83333333333333 0.66666666666667 0.24774395676447 74.922 > 65 69 As 0.33333333333333 0.16666666666667 0.41892270990220 74.922 > 61 70 As 0.83333333333333 0.16666666666667 0.41892270990220 74.922 > 61 71 As 0.33333333333333 0.66666666666667 0.41892270990220 74.922 > 61 72 As 0.83333333333333 0.66666666666667 0.41892270990220 74.922 > 61 73 As 0.16666666666667 0.33333333333333 0.58107729009780 74.922 > 65 74 As 0.66666666666667 0.33333333333333 0.58107729009780 74.922 > 65 75 As 0.16666666666667 0.83333333333333 0.58107729009780 74.922 > 65 76 As 0.66666666666667 0.83333333333333 0.58107729009780 74.922 > 65 77 As 0.16666666666667 0.33333333333333 0.75225604323553 74.922 > 61 78 As 0.66666666666667 0.33333333333333 0.75225604323553 74.922 > 61 79 As 0.16666666666667 0.83333333333333 0.75225604323553 74.922 > 61 80 As 0.66666666666667 0.83333333333333 0.75225604323553 74.922 > 61 81 As 0.00000000000000 0.00000000000000 0.91441062343113 74.922 > 65 82 As 0.50000000000000 0.00000000000000 0.91441062343113 74.922 > 65 83 As 0.00000000000000 0.50000000000000 0.91441062343113 74.922 > 65 84 As 0.50000000000000 0.50000000000000 0.91441062343113 74.922 > 65----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 4.8347138 0.0000000 0.0000000 -0.0000000 4.8347138 0.0000000 0.0000000 0.0000000 6.1748508-------------------------- Born effective charges -------------------------- 1 K 1.0761082 -0.0000000 0.0000000 0.0000000 1.0761082 0.0000000 0.0000000 0.0000000 0.6512256 2 K 0.8955237 0.0000000 0.0000000 -0.0000000 0.8955237 0.0000000 0.0000000 0.0000000 1.3443885 3 K 0.8955237 0.0000000 0.0000000 -0.0000000 0.8955237 0.0000000 0.0000000 0.0000000 1.3443885 4 K 1.0761082 -0.0000000 0.0000000 0.0000000 1.0761082 0.0000000 0.0000000 0.0000000 0.6512256 5 Zn -0.7551775 0.0000000 0.0000000 -0.0000000 -0.7551775 0.0000000 0.0000000 0.0000000 2.0367284 6 As -1.5940431 0.0000000 0.0000000 0.0000000 -1.5940431 0.0000000 0.0000000 0.0000000 -3.0139783 7 As -1.5940431 0.0000000 0.0000000 0.0000000 -1.5940431 0.0000000 0.0000000 0.0000000 -3.0139783----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000006 (zzz) -0.00000006 (zzz) -0.00000006 (zzz)Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 10 10 10 ]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: 0.66, Number of G-points: 299, Lambda: 0.16Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/116) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 1.094 ( 0.000 0.000 0.000) 0.000 2.005 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 2.801 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.321 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.357 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 3.771 ( 0.000 0.000 0.000) 0.000 6.291 ( 0.000 0.000 0.000) 0.000 9.765 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/116) =======================q-point: ( 0.10 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.321 ( 11.176 6.453 15.471) 20.147 0.432 ( 17.800 10.277 1.761) 20.629 0.743 ( 30.559 17.643 2.190) 35.354 1.152 ( 5.019 2.898 -1.766) 6.058 1.229 ( 10.184 5.880 0.632) 11.777 2.026 ( 0.250 0.144 4.434) 4.443 2.098 ( -8.875 -5.124 0.037) 10.248 2.758 ( -3.713 -2.144 0.862) 4.374 2.876 ( 0.315 0.182 -1.832) 1.868 3.241 ( -2.450 -1.415 -0.319) 2.847 3.271 ( -6.077 -3.509 0.387) 7.028 3.310 ( -3.495 -2.018 7.454) 8.476 3.314 ( -0.355 -0.205 -2.085) 2.125 3.469 ( -0.734 -0.424 -5.910) 5.970 3.491 ( 3.380 1.951 -0.612) 3.950 3.632 ( 3.047 1.759 1.242) 3.731 3.777 ( 0.998 0.576 1.298) 1.735 3.809 ( 2.795 1.614 -0.345) 3.246 4.261 ( 0.542 0.313 -7.800) 7.825 6.279 ( -0.910 -0.525 -0.380) 1.117 9.771 ( -2.063 -1.191 8.325) 8.659======================= Grid point 2 (3/116) =======================q-point: ( 0.20 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.630 ( 10.239 5.911 14.553) 18.750 0.838 ( 16.222 9.366 1.418) 18.785 1.301 ( 7.966 4.599 -2.484) 9.528 1.408 ( 23.180 13.383 -1.048) 26.786 1.505 ( 12.315 7.110 4.439) 14.897 1.882 ( -7.636 -4.409 0.390) 8.826 2.078 ( 4.146 2.393 -0.001) 4.787 2.642 ( -6.368 -3.676 1.697) 7.546 2.805 ( -5.208 -3.007 -0.813) 6.069 3.109 ( -7.016 -4.051 -1.744) 8.287 3.164 ( -4.626 -2.671 -0.581) 5.373 3.299 ( -0.448 -0.259 -0.554) 0.758 3.307 ( 0.599 0.346 7.166) 7.199 3.385 ( -4.186 -2.416 -6.072) 7.761 3.538 ( 0.996 0.575 0.157) 1.160 3.714 ( 3.254 1.879 1.559) 4.068 3.847 ( 4.349 2.511 0.672) 5.066 3.874 ( 2.684 1.549 -0.814) 3.204 4.228 ( -1.427 -0.824 -5.064) 5.325 6.249 ( -1.425 -0.822 -0.810) 1.834 9.748 ( -1.886 -1.089 4.415) 4.923======================= Grid point 3 (4/116) =======================q-point: ( 0.30 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.897 ( 8.038 4.641 11.906) 15.096 1.193 ( 13.487 7.787 0.951) 15.603 1.488 ( 8.403 4.851 -2.303) 9.972 1.619 ( -1.511 -0.872 -1.981) 2.640 1.662 ( -0.124 -0.072 3.834) 3.837 2.052 ( 17.336 10.009 1.850) 20.103 2.259 ( 12.052 6.958 -1.976) 14.056 2.481 ( -7.810 -4.509 2.198) 9.282 2.670 ( -5.470 -3.158 -0.182) 6.319 2.946 ( -6.012 -3.471 -2.097) 7.252 3.037 ( -5.889 -3.400 -0.025) 6.801 3.227 ( -6.364 -3.674 -0.438) 7.362 3.289 ( -0.301 -0.174 -0.191) 0.397 3.368 ( 1.625 0.938 1.310) 2.289 3.554 ( 0.595 0.343 -0.674) 0.962 3.788 ( 2.538 1.465 1.489) 3.287 3.921 ( 1.591 0.918 -1.066) 2.124 3.955 ( 4.079 2.355 1.114) 4.840 4.153 ( -3.407 -1.967 -4.096) 5.679 6.211 ( -1.367 -0.789 -1.045) 1.893 9.720 ( -1.619 -0.935 2.777) 3.348======================= Grid point 4 (5/116) =======================q-point: ( 0.40 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.082 ( 4.541 2.622 6.801) 8.587 1.459 ( 8.428 4.866 0.657) 9.754 1.558 ( -0.995 -0.574 0.383) 1.211 1.654 ( -2.157 -1.245 0.826) 2.624 1.661 ( 6.778 3.913 -1.916) 8.058 2.307 ( -7.250 -4.186 1.975) 8.601 2.372 ( 10.209 5.894 0.542) 11.801 2.558 ( 7.705 4.448 -1.072) 8.961 2.570 ( 0.049 0.028 -1.722) 1.723 2.824 ( -3.593 -2.074 -1.447) 4.394 2.902 ( -5.244 -3.028 1.527) 6.245 3.102 ( -3.656 -2.111 -0.398) 4.240 3.283 ( -0.155 -0.089 -0.049) 0.185 3.411 ( 1.899 1.097 2.006) 2.972 3.552 ( -0.913 -0.527 -1.034) 1.477 3.840 ( 1.371 0.791 0.996) 1.870 3.943 ( 0.636 0.367 -0.827) 1.106 4.033 ( 2.361 1.363 -0.921) 2.878 4.052 ( -3.817 -2.204 -1.119) 4.547 6.181 ( -0.817 -0.472 -0.760) 1.212 9.697 ( -0.948 -0.547 1.402) 1.778======================= Grid point 5 (6/116) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 141Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( 0.000 0.000 -0.000) 0.000 1.563 ( 0.000 0.000 -0.000) 0.000 1.569 ( 0.000 0.000 -0.000) 0.000 1.606 ( 0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.530 ( 0.000 0.000 -0.000) 0.000 2.649 ( 0.000 0.000 -0.000) 0.000 2.777 ( 0.000 0.000 -0.000) 0.000 2.849 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 -0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.511 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.948 ( 0.000 0.000 0.000) 0.000 3.997 ( 0.000 0.000 -0.000) 0.000 4.060 ( 0.000 0.000 0.000) 0.000 6.170 ( 0.000 0.000 0.000) 0.000 9.688 ( 0.000 0.000 0.000) 0.000======================= Grid point 12 (7/116) =======================q-point: ( 0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.398 ( -0.000 11.013 23.456) 25.913 0.435 ( -0.000 20.139 2.307) 20.271 0.758 ( -0.000 34.119 5.460) 34.553 1.158 ( -0.000 6.241 -0.635) 6.274 1.213 ( -0.000 11.385 -2.156) 11.588 2.047 ( 0.000 -2.453 6.898) 7.321 2.100 ( 0.000 -9.812 0.548) 9.827 2.755 ( 0.000 -4.451 0.452) 4.474 2.892 ( -0.000 1.549 0.958) 1.822 3.210 ( 0.000 -5.073 -6.132) 7.958 3.224 ( 0.000 -5.573 -5.277) 7.675 3.255 ( 0.000 -3.862 -0.986) 3.986 3.376 ( 0.000 -1.369 6.343) 6.489 3.466 ( -0.000 4.470 -1.940) 4.873 3.542 ( 0.000 -1.137 3.452) 3.634 3.618 ( -0.000 3.031 -1.172) 3.250 3.762 ( -0.000 0.681 -0.700) 0.977 3.813 ( -0.000 3.495 0.355) 3.513 4.244 ( -0.000 4.312 -9.885) 10.785 6.279 ( 0.000 -1.135 -0.041) 1.135 9.813 ( 0.000 -5.459 13.094) 14.186======================= Grid point 13 (8/116) =======================q-point: ( 0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.643 ( 5.012 9.666 21.288) 23.911 0.747 ( 10.165 16.842 2.000) 19.773 1.238 ( 11.015 19.835 -0.096) 22.688 1.276 ( 7.238 14.407 -0.097) 16.124 1.414 ( 8.643 11.628 1.322) 14.549 1.940 ( -5.280 -9.016 0.671) 10.470 2.060 ( 0.708 1.402 1.392) 2.099 2.683 ( -2.563 -5.669 1.317) 6.360 2.857 ( -3.786 -3.278 0.997) 5.106 3.064 ( -3.417 -8.947 -3.287) 10.126 3.205 ( 1.507 -3.389 -6.381) 7.381 3.238 ( 1.698 -2.479 0.437) 3.036 3.394 ( -3.493 1.742 4.898) 6.263 3.431 ( -1.874 0.051 -0.742) 2.016 3.516 ( -0.368 -1.762 -0.340) 1.832 3.705 ( 2.128 3.073 -0.878) 3.839 3.778 ( 3.419 2.053 0.658) 4.042 3.867 ( 1.217 3.118 -0.726) 3.425 4.236 ( -1.352 1.714 -5.548) 5.962 6.257 ( -0.908 -1.299 -0.337) 1.620 9.787 ( -1.836 -2.960 7.489) 8.259======================= Grid point 14 (9/116) =======================q-point: ( 0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 5.207 7.663 17.796) 20.063 1.097 ( 10.685 13.922 1.033) 17.580 1.429 ( 5.309 9.077 -2.615) 10.836 1.579 ( 5.555 4.545 -1.095) 7.260 1.704 ( -0.317 1.189 4.524) 4.688 1.901 ( 12.003 11.955 1.710) 17.027 2.147 ( 6.451 5.711 -2.605) 9.001 2.569 ( -4.990 -4.780 2.251) 7.268 2.721 ( -5.765 -5.688 0.233) 8.102 2.900 ( -2.958 -9.939 -1.657) 10.501 3.161 ( -5.480 -0.194 -0.912) 5.559 3.193 ( 0.943 -4.903 -5.655) 7.543 3.369 ( -0.173 1.555 -0.069) 1.566 3.413 ( -6.317 2.585 5.062) 8.498 3.489 ( 3.024 -4.038 -0.603) 5.081 3.754 ( 2.300 0.503 -0.347) 2.380 3.896 ( 5.122 2.605 -2.193) 6.151 3.910 ( 1.339 2.355 0.435) 2.744 4.189 ( -3.133 -0.037 -3.077) 4.391 6.222 ( -1.277 -1.063 -0.616) 1.772 9.751 ( -1.897 -1.905 4.592) 5.321======================= Grid point 15 (10/116) =======================q-point: ( 0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.096 ( 2.766 5.377 12.765) 14.125 1.393 ( 8.305 10.073 -0.766) 13.077 1.545 ( 0.653 1.136 1.244) 1.807 1.645 ( 2.232 2.625 -1.282) 3.676 1.698 ( -1.327 5.315 0.818) 5.539 2.256 ( 10.342 8.523 0.911) 13.433 2.375 ( 7.394 2.632 -1.516) 7.993 2.448 ( -1.977 2.256 1.210) 3.235 2.576 ( -3.076 -5.928 -0.900) 6.739 2.759 ( -0.941 -9.434 -0.495) 9.494 3.022 ( -7.983 -0.997 1.151) 8.127 3.151 ( -0.346 -0.899 -6.546) 6.616 3.344 ( -4.857 1.452 5.057) 7.161 3.393 ( 1.528 0.601 -0.132) 1.647 3.506 ( 1.941 -2.545 -0.181) 3.206 3.791 ( 2.798 -2.060 -0.174) 3.479 3.932 ( 1.297 0.492 -2.898) 3.213 3.999 ( 2.419 2.819 -1.916) 4.180 4.113 ( -3.901 -0.725 0.967) 4.084 6.191 ( -1.053 -0.556 -0.434) 1.267 9.718 ( -1.559 -1.207 2.711) 3.352======================= Grid point 16 (11/116) =======================q-point: ( 0.50 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( -1.313 2.651 6.283) 6.944 1.532 ( 3.547 0.297 -1.125) 3.733 1.601 ( -1.104 2.937 -0.450) 3.170 1.628 ( -1.848 3.017 1.760) 3.952 1.802 ( 0.673 9.457 -1.751) 9.641 2.268 ( -6.190 -1.133 2.021) 6.610 2.461 ( 5.677 0.526 0.683) 5.742 2.498 ( 0.913 -4.354 -1.522) 4.702 2.617 ( 5.324 3.212 -2.291) 6.626 2.692 ( 2.337 -6.549 0.240) 6.958 2.899 ( -5.139 -0.225 1.204) 5.283 3.129 ( -1.263 3.723 -3.439) 5.223 3.311 ( -2.155 0.448 3.611) 4.229 3.438 ( 3.658 -1.505 0.733) 4.023 3.489 ( -1.550 -0.827 -1.294) 2.182 3.806 ( 2.682 -3.825 -1.341) 4.861 3.941 ( 0.931 -0.112 -2.594) 2.759 4.012 ( -1.588 2.784 -3.613) 4.830 4.084 ( -0.709 -0.346 5.107) 5.168 6.174 ( -0.408 -0.003 0.188) 0.449 9.695 ( -0.844 -0.546 1.153) 1.530======================= Grid point 17 (12/116) =======================q-point: (-0.40 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.149 ( -5.817 0.045 -0.204) 5.821 1.541 ( -1.266 -1.885 0.533) 2.333 1.601 ( -5.882 3.103 -2.122) 6.981 1.608 ( 0.878 1.109 -0.198) 1.429 1.817 ( -7.556 4.737 0.745) 8.950 2.253 ( 2.919 4.101 -0.556) 5.064 2.454 ( -3.510 -4.528 -0.557) 5.757 2.502 ( 3.484 -2.151 -0.782) 4.169 2.646 ( -3.105 -3.679 2.950) 5.646 2.693 ( 3.618 -5.471 0.325) 6.567 2.878 ( 2.403 4.353 -2.245) 5.455 3.154 ( -0.943 6.116 0.337) 6.197 3.297 ( -0.697 -0.407 1.602) 1.794 3.421 ( -1.676 -1.648 -2.313) 3.297 3.499 ( 2.535 -1.215 0.633) 2.881 3.802 ( 2.197 -4.027 -1.902) 4.966 3.952 ( 0.381 0.339 -0.580) 0.772 4.020 ( 0.405 3.004 -3.814) 4.872 4.081 ( -0.982 -0.409 5.952) 6.047 6.178 ( 0.389 0.389 0.804) 0.974 9.688 ( 0.081 0.006 -0.140) 0.162======================= Grid point 18 (13/116) =======================q-point: (-0.30 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.992 ( -9.632 -1.673 -4.719) 10.855 1.396 ( -14.431 -1.216 -0.201) 14.483 1.539 ( 0.866 -0.791 0.285) 1.207 1.649 ( 0.885 -0.715 -1.358) 1.772 1.695 ( -9.117 3.680 0.726) 9.859 2.250 ( -13.272 -4.839 -0.201) 14.128 2.379 ( 0.655 -0.620 -0.343) 0.965 2.440 ( -7.547 -1.454 -1.017) 7.753 2.580 ( 6.391 -0.134 0.034) 6.393 2.764 ( 9.662 -4.904 0.585) 10.851 3.014 ( 5.168 6.695 -0.292) 8.462 3.225 ( 1.079 5.166 4.764) 7.110 3.291 ( 0.571 0.345 -2.832) 2.909 3.384 ( -1.247 0.619 -1.532) 2.070 3.510 ( 1.776 -4.155 0.448) 4.540 3.787 ( 0.532 -2.711 -0.894) 2.904 3.943 ( -1.415 0.143 -0.671) 1.573 3.994 ( -3.005 -0.812 -2.450) 3.961 4.137 ( 2.986 2.150 4.699) 5.968 6.200 ( 1.098 0.521 0.954) 1.546 9.696 ( 0.926 0.318 -1.040) 1.428======================= Grid point 19 (14/116) =======================q-point: (-0.20 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.759 ( -12.316 -1.959 -5.156) 13.495 1.088 ( -18.031 -2.070 -0.471) 18.155 1.453 ( -9.849 -0.312 1.488) 9.966 1.593 ( -5.916 -2.401 -0.219) 6.389 1.663 ( -3.488 0.298 -1.370) 3.759 1.887 ( -15.250 -3.717 -0.747) 15.714 2.165 ( -8.725 -2.779 0.484) 9.170 2.550 ( 6.631 2.542 -1.012) 7.173 2.719 ( 7.778 1.708 -0.064) 7.963 2.911 ( 11.031 -3.082 0.421) 11.461 3.157 ( 3.681 5.175 -0.584) 6.377 3.270 ( 1.198 -3.329 3.766) 5.167 3.327 ( -0.155 4.432 -2.905) 5.301 3.393 ( 1.285 3.778 0.178) 3.995 3.494 ( 2.018 -4.602 0.101) 5.026 3.758 ( -1.825 -0.588 0.209) 1.929 3.879 ( -4.657 -1.747 -2.628) 5.626 3.927 ( -2.768 -0.551 0.856) 2.949 4.221 ( 2.626 1.318 2.648) 3.955 6.231 ( 1.516 0.379 0.586) 1.669 9.716 ( 1.385 0.306 -1.309) 1.930======================= Grid point 20 (15/116) =======================q-point: (-0.10 0.10 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.501 ( -13.982 0.000 0.000) 13.982 0.736 ( -20.196 0.000 0.000) 20.196 1.236 ( -29.891 0.000 0.000) 29.891 1.281 ( -11.214 0.000 0.000) 11.214 1.406 ( -12.316 0.000 0.000) 12.316 1.936 ( 10.574 -0.000 -0.000) 10.574 2.051 ( -3.491 0.000 0.000) 3.491 2.676 ( 6.215 -0.000 -0.000) 6.215 2.851 ( 4.970 -0.000 -0.000) 4.970 3.084 ( 10.411 -0.000 -0.000) 10.411 3.216 ( 0.931 -0.000 -0.000) 0.931 3.286 ( 1.927 -0.000 -0.000) 1.927 3.337 ( -0.408 0.000 0.000) 0.408 3.440 ( 1.687 -0.000 -0.000) 1.687 3.517 ( 1.598 -0.000 -0.000) 1.598 3.711 ( -3.878 0.000 0.000) 3.878 3.772 ( -3.632 0.000 0.000) 3.632 3.873 ( -3.509 0.000 0.000) 3.509 4.268 ( 1.252 -0.000 -0.000) 1.252 6.261 ( 1.469 -0.000 -0.000) 1.469 9.739 ( 1.287 -0.000 -0.000) 1.287======================= Grid point 23 (16/116) =======================q-point: ( 0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -0.000 10.718 21.656) 24.163 0.840 ( -0.000 18.163 1.423) 18.219 1.318 ( -0.000 9.581 -1.072) 9.641 1.384 ( -0.000 18.551 -1.287) 18.595 1.510 ( -0.000 21.852 4.518) 22.314 1.890 ( 0.000 -9.058 0.917) 9.105 2.079 ( -0.000 2.856 0.134) 2.859 2.640 ( 0.000 -7.327 1.563) 7.492 2.833 ( 0.000 -8.303 1.345) 8.411 3.049 ( 0.000 -7.403 -4.894) 8.875 3.088 ( 0.000 -1.439 -7.452) 7.590 3.209 ( 0.000 -1.112 0.045) 1.113 3.400 ( 0.000 -0.801 5.999) 6.052 3.477 ( 0.000 -5.203 1.129) 5.324 3.525 ( -0.000 2.373 -1.156) 2.640 3.668 ( -0.000 2.841 -2.273) 3.638 3.795 ( -0.000 2.283 -1.440) 2.699 3.894 ( -0.000 3.738 0.776) 3.818 4.249 ( -0.000 1.454 -4.921) 5.132 6.250 ( 0.000 -1.558 0.059) 1.559 9.797 ( 0.000 -3.586 7.083) 7.939======================= Grid point 24 (17/116) =======================q-point: ( 0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.994 ( 2.157 9.506 19.015) 21.368 1.091 ( 7.184 15.495 0.700) 17.094 1.446 ( 3.211 10.117 -2.190) 10.838 1.544 ( 4.006 5.836 0.334) 7.087 1.736 ( -0.488 -0.283 4.249) 4.286 1.897 ( 5.671 17.396 1.811) 18.387 2.135 ( 1.643 7.349 -2.682) 7.994 2.560 ( -1.052 -7.446 1.905) 7.758 2.718 ( -2.634 -9.402 -0.491) 9.777 2.911 ( -5.296 -5.722 -0.289) 7.803 3.065 ( 2.540 -3.284 -7.963) 8.980 3.205 ( 0.375 -2.743 0.007) 2.768 3.386 ( -2.712 -4.138 -0.956) 5.039 3.457 ( -0.528 1.417 3.520) 3.831 3.491 ( -0.782 0.614 1.773) 2.033 3.726 ( 1.577 0.168 -2.617) 3.060 3.834 ( 3.654 2.671 -1.484) 4.763 3.926 ( -0.320 2.776 0.303) 2.810 4.225 ( -1.847 0.358 -3.462) 3.940 6.228 ( -0.756 -1.279 -0.025) 1.486 9.775 ( -1.216 -2.718 5.255) 6.040======================= Grid point 25 (18/116) =======================q-point: ( 0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.180 ( 1.438 7.348 15.240) 16.979 1.359 ( 6.736 10.554 -2.070) 12.690 1.568 ( 1.773 4.657 0.713) 5.033 1.622 ( 1.634 0.338 2.264) 2.812 1.757 ( 2.613 5.706 0.116) 6.277 2.219 ( 7.123 14.306 1.710) 16.073 2.274 ( 5.819 8.238 -3.373) 10.635 2.474 ( -0.973 -6.492 0.832) 6.617 2.572 ( -3.264 -6.634 -0.541) 7.413 2.752 ( -6.615 -5.332 2.600) 8.885 3.060 ( 3.437 -2.253 -8.494) 9.437 3.143 ( -4.566 -2.319 1.652) 5.381 3.296 ( 0.490 -6.514 -3.249) 7.296 3.443 ( -1.584 1.165 0.339) 1.996 3.537 ( -0.876 3.567 5.977) 7.015 3.721 ( 1.478 -2.860 -1.617) 3.602 3.901 ( 1.213 1.582 -4.082) 4.543 3.971 ( 3.075 1.467 0.896) 3.523 4.171 ( -3.096 -0.185 -1.452) 3.424 6.202 ( -0.944 -0.680 -0.020) 1.163 9.743 ( -1.569 -1.773 3.455) 4.189======================= Grid point 26 (19/116) =======================q-point: ( 0.50 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -1.994 4.699 9.794) 11.044 1.474 ( 2.859 0.825 -2.113) 3.649 1.623 ( -0.716 -0.840 -0.455) 1.194 1.713 ( 3.045 10.507 3.398) 11.455 1.886 ( 1.301 10.258 -2.074) 10.546 2.336 ( -1.623 -4.234 0.348) 4.548 2.385 ( 1.555 -2.232 0.313) 2.738 2.433 ( 1.964 1.278 -2.068) 3.125 2.577 ( 4.987 5.084 -1.156) 7.215 2.614 ( -3.232 -4.193 3.818) 6.528 3.015 ( -6.776 -0.168 0.652) 6.810 3.098 ( 3.437 0.422 -6.369) 7.249 3.247 ( 3.839 -9.064 -1.691) 9.987 3.436 ( -1.218 1.400 1.664) 2.492 3.561 ( -2.680 4.171 3.518) 6.079 3.712 ( 1.611 -3.596 -2.045) 4.439 3.911 ( 1.075 0.043 -2.094) 2.354 4.027 ( 1.629 0.498 -1.601) 2.338 4.119 ( -2.242 0.105 1.445) 2.669 6.184 ( -0.619 -0.092 0.281) 0.686 9.713 ( -1.354 -0.950 1.866) 2.494======================= Grid point 27 (20/116) =======================q-point: (-0.40 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.274 ( -6.074 1.806 3.757) 7.367 1.525 ( 3.116 -0.543 0.233) 3.172 1.581 ( -2.085 0.049 -1.889) 2.814 1.810 ( -7.013 8.568 0.792) 11.101 1.965 ( -1.431 6.795 -1.074) 7.027 2.271 ( -0.989 -0.690 0.733) 1.411 2.392 ( 4.643 -2.489 -2.677) 5.909 2.419 ( -0.811 -2.676 0.572) 2.854 2.573 ( 2.186 -6.617 2.588) 7.433 2.716 ( -0.448 4.715 1.557) 4.985 2.906 ( -3.219 1.981 -1.369) 4.020 3.163 ( 3.913 2.598 -4.299) 6.367 3.227 ( 4.127 -8.393 -0.065) 9.353 3.435 ( -1.168 0.389 2.755) 3.018 3.554 ( -4.509 4.249 1.495) 6.373 3.691 ( 2.723 -4.163 -4.276) 6.560 3.937 ( 1.751 0.371 1.471) 2.317 4.030 ( -0.103 0.221 -3.171) 3.181 4.108 ( -0.546 0.279 2.850) 2.915 6.181 ( -0.024 0.235 0.578) 0.625 9.693 ( -0.723 -0.327 0.617) 1.005======================= Grid point 28 (21/116) =======================q-point: (-0.30 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.148 ( -9.569 -0.000 -0.230) 9.571 1.530 ( -1.094 -0.211 1.928) 2.227 1.589 ( 1.684 -0.201 -3.009) 3.454 1.667 ( -12.450 2.099 -0.106) 12.626 1.918 ( -9.861 3.556 0.652) 10.503 2.318 ( 4.254 1.367 -0.500) 4.496 2.386 ( -2.575 -1.499 0.139) 2.983 2.468 ( 3.851 1.234 -1.859) 4.451 2.566 ( 5.216 -5.474 2.666) 8.017 2.591 ( -9.415 -3.174 -0.323) 9.940 3.000 ( 4.469 7.249 0.050) 8.516 3.211 ( 3.043 -6.445 0.973) 7.193 3.250 ( 3.665 2.707 -2.854) 5.376 3.422 ( -1.275 -0.415 2.985) 3.272 3.500 ( -4.439 1.784 -1.271) 4.950 3.708 ( 4.053 -2.705 -1.738) 5.174 3.969 ( -0.321 0.903 1.869) 2.100 4.011 ( -0.660 -0.757 -3.096) 3.255 4.126 ( 1.249 0.825 2.332) 2.771 6.191 ( 0.630 0.240 0.495) 0.836 9.687 ( 0.108 0.003 -0.089) 0.140======================= Grid point 29 (22/116) =======================q-point: (-0.20 0.20 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.956 ( -11.689 0.000 0.000) 11.689 1.388 ( -16.558 0.000 0.000) 16.558 1.538 ( 0.684 -0.000 -0.000) 0.684 1.629 ( -0.019 0.000 0.000) 0.019 1.746 ( -9.999 0.000 0.000) 9.999 2.197 ( -16.896 0.000 0.000) 16.896 2.317 ( -8.431 0.000 0.000) 8.431 2.469 ( 2.537 -0.000 -0.000) 2.537 2.580 ( 8.191 -0.000 -0.000) 8.191 2.704 ( 10.443 -0.000 -0.000) 10.443 3.127 ( 4.189 -0.000 -0.000) 4.189 3.217 ( 2.289 -0.000 -0.000) 2.289 3.324 ( 2.994 -0.000 -0.000) 2.994 3.415 ( -0.136 0.000 0.000) 0.136 3.444 ( -1.551 0.000 0.000) 1.551 3.748 ( 1.972 -0.000 -0.000) 1.972 3.955 ( -4.113 0.000 0.000) 4.113 3.961 ( -1.619 0.000 0.000) 1.619 4.180 ( 3.194 -0.000 -0.000) 3.194 6.210 ( 1.196 -0.000 -0.000) 1.196 9.695 ( 0.868 -0.000 -0.000) 0.868======================= Grid point 34 (23/116) =======================q-point: ( 0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.142 ( -0.000 9.350 16.708) 19.146 1.182 ( -0.000 14.777 0.269) 14.780 1.510 ( -0.000 9.637 -1.254) 9.718 1.560 ( -0.000 3.140 1.749) 3.594 1.710 ( 0.000 -6.305 2.104) 6.647 2.074 ( -0.000 22.024 3.234) 22.260 2.206 ( -0.000 11.357 -3.317) 11.831 2.496 ( 0.000 -8.183 3.081) 8.744 2.646 ( 0.000 -8.422 -2.076) 8.674 2.865 ( 0.000 -7.013 -4.722) 8.454 3.000 ( 0.000 -4.133 -3.396) 5.349 3.180 ( 0.000 -1.521 -0.187) 1.532 3.391 ( 0.000 -4.447 1.810) 4.801 3.433 ( 0.000 -0.211 5.265) 5.269 3.551 ( -0.000 1.507 -1.800) 2.348 3.695 ( -0.000 1.759 -2.968) 3.450 3.806 ( -0.000 0.232 -2.665) 2.675 3.966 ( -0.000 2.582 0.844) 2.717 4.229 ( -0.000 -0.277 -3.443) 3.454 6.222 ( 0.000 -1.174 0.205) 1.192 9.777 ( 0.000 -2.612 4.601) 5.290======================= Grid point 35 (24/116) =======================q-point: ( 0.40 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.294 ( 0.774 7.921 12.762) 15.040 1.364 ( 3.967 10.783 -1.089) 11.541 1.576 ( 0.559 2.065 0.019) 2.139 1.618 ( 1.013 0.595 4.695) 4.840 1.714 ( 6.053 2.484 -0.939) 6.610 2.286 ( 1.600 12.113 0.285) 12.221 2.341 ( 0.618 15.340 -1.046) 15.388 2.420 ( -1.047 -6.881 2.405) 7.364 2.547 ( -1.412 -5.397 -1.437) 5.760 2.781 ( -0.782 -6.121 -1.809) 6.430 2.958 ( 2.208 -3.682 -4.293) 6.072 3.133 ( -2.291 -2.924 -0.413) 3.738 3.297 ( -4.219 -4.566 0.293) 6.223 3.499 ( -3.190 1.473 -0.384) 3.535 3.538 ( 4.947 1.046 4.977) 7.095 3.686 ( -1.063 -1.322 -3.136) 3.565 3.854 ( 4.856 0.992 -2.764) 5.675 3.974 ( -1.525 1.468 0.520) 2.180 4.199 ( -1.377 -0.658 -2.364) 2.814 6.208 ( -0.506 -0.715 0.201) 0.899 9.760 ( -0.923 -1.875 3.296) 3.903======================= Grid point 36 (25/116) =======================q-point: ( 0.50 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -1.460 5.829 9.342) 11.108 1.436 ( 0.974 0.424 -2.287) 2.522 1.620 ( 0.221 -0.310 1.015) 1.084 1.724 ( 7.298 7.526 2.825) 10.857 1.890 ( 7.527 5.460 -2.060) 9.525 2.329 ( -1.026 -4.644 0.227) 4.762 2.336 ( -3.007 -1.649 -0.921) 3.551 2.475 ( -0.859 7.616 0.889) 7.716 2.536 ( 1.885 2.628 -0.302) 3.248 2.707 ( -2.932 0.191 2.079) 3.599 2.981 ( 5.045 -1.046 -4.946) 7.142 3.072 ( 0.893 -4.874 -1.056) 5.066 3.163 ( -5.977 -3.745 -0.870) 7.106 3.454 ( -1.190 -0.747 -0.116) 1.410 3.615 ( -1.927 -0.667 -0.649) 2.140 3.684 ( 3.886 1.916 4.048) 5.930 3.907 ( -0.369 1.617 -3.068) 3.488 3.971 ( 2.195 -1.519 -0.227) 2.679 4.158 ( -1.851 -0.275 -0.816) 2.041 6.194 ( -0.561 -0.209 0.242) 0.645 9.734 ( -1.325 -1.026 1.859) 2.503======================= Grid point 37 (26/116) =======================q-point: ( 0.60 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( -3.555 1.064 1.247) 3.915 1.483 ( 0.755 1.101 3.278) 3.539 1.605 ( -0.837 -0.440 -1.705) 1.950 1.945 ( 5.559 9.064 1.581) 10.750 2.014 ( 0.875 2.733 -1.343) 3.169 2.223 ( -2.535 -6.535 -0.309) 7.016 2.315 ( 2.603 1.032 -1.780) 3.318 2.483 ( -0.018 -2.383 1.466) 2.797 2.511 ( -5.930 -0.997 1.145) 6.121 2.779 ( 2.185 9.648 2.086) 10.110 2.996 ( -4.314 -4.528 -3.088) 6.975 3.058 ( 2.368 -5.019 1.006) 5.640 3.076 ( 5.142 0.803 -3.093) 6.054 3.450 ( 1.209 -0.780 0.512) 1.527 3.572 ( -0.143 -1.680 -0.633) 1.801 3.736 ( -4.518 3.566 1.214) 5.882 3.907 ( 2.176 -0.008 0.874) 2.345 3.993 ( 1.941 -1.605 -2.133) 3.300 4.132 ( -0.990 0.274 0.389) 1.098 6.187 ( -0.292 0.052 0.249) 0.387 9.709 ( -1.214 -0.352 0.660) 1.426======================= Grid point 38 (27/116) =======================q-point: (-0.30 0.30 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.306 ( -7.817 0.000 0.000) 7.817 1.526 ( 3.208 -0.000 -0.000) 3.208 1.571 ( -2.384 0.000 0.000) 2.384 1.907 ( -11.883 0.000 0.000) 11.883 2.052 ( -1.494 0.000 0.000) 1.494 2.223 ( 6.103 -0.000 -0.000) 6.103 2.397 ( -4.137 0.000 0.000) 4.137 2.406 ( 5.992 -0.000 -0.000) 5.992 2.480 ( 0.934 -0.000 -0.000) 0.934 2.764 ( -9.771 0.000 0.000) 9.771 2.979 ( 3.659 -0.000 -0.000) 3.659 3.084 ( 4.951 -0.000 -0.000) 4.951 3.175 ( 5.443 -0.000 -0.000) 5.443 3.449 ( -1.319 0.000 0.000) 1.319 3.605 ( 4.753 -0.000 -0.000) 4.753 3.633 ( -7.838 0.000 0.000) 7.838 3.967 ( 2.774 -0.000 -0.000) 2.774 3.993 ( 0.023 -0.000 -0.000) 0.023 4.126 ( -0.100 0.000 0.000) 0.100 6.186 ( 0.135 -0.000 -0.000) 0.135 9.692 ( -0.677 0.000 0.000) 0.677======================= Grid point 45 (28/116) =======================q-point: ( 0.40 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.401 ( -0.000 6.865 7.483) 10.155 1.437 ( -0.000 10.027 0.037) 10.027 1.584 ( 0.000 -3.274 1.090) 3.451 1.627 ( 0.000 -1.950 4.611) 5.006 1.659 ( -0.000 5.308 -1.713) 5.577 2.376 ( 0.000 -5.563 3.860) 6.771 2.391 ( -0.000 9.246 -0.487) 9.258 2.494 ( -0.000 4.521 -0.791) 4.589 2.516 ( -0.000 8.122 -0.997) 8.183 2.707 ( 0.000 -4.998 -3.784) 6.269 2.861 ( 0.000 -6.469 -3.499) 7.355 3.154 ( 0.000 -1.458 0.111) 1.463 3.315 ( 0.000 -4.366 2.800) 5.187 3.465 ( 0.000 0.056 3.390) 3.391 3.566 ( -0.000 1.099 -1.392) 1.773 3.699 ( -0.000 0.740 -2.311) 2.427 3.777 ( 0.000 -0.693 -2.536) 2.629 4.009 ( -0.000 1.221 0.507) 1.322 4.193 ( 0.000 -0.935 -2.048) 2.252 6.207 ( 0.000 -0.515 0.197) 0.551 9.762 ( 0.000 -1.412 2.390) 2.776======================= Grid point 46 (29/116) =======================q-point: ( 0.50 0.40 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.443 ( -2.200 0.613 -1.068) 2.521 1.510 ( -0.029 5.284 4.677) 7.056 1.621 ( -0.709 -2.216 2.351) 3.308 1.655 ( 7.971 4.721 1.534) 9.390 1.760 ( 7.381 0.569 -2.064) 7.686 2.314 ( -2.251 -2.872 1.276) 3.865 2.405 ( -3.016 0.148 0.252) 3.030 2.550 ( -0.112 4.922 0.824) 4.991 2.595 ( -2.110 6.225 -1.222) 6.685 2.676 ( 3.210 -1.831 -1.276) 3.909 2.841 ( 5.050 -3.985 -2.286) 6.827 3.114 ( -3.754 1.543 -0.703) 4.119 3.196 ( -5.264 -5.543 1.319) 7.757 3.512 ( -5.208 0.330 -0.635) 5.257 3.589 ( 8.599 0.635 2.732) 9.044 3.650 ( -2.711 -0.305 -1.354) 3.045 3.844 ( 5.671 0.049 -1.685) 5.916 3.994 ( -2.770 0.378 0.180) 2.801 4.172 ( -0.775 -0.532 -0.923) 1.317 6.201 ( -0.312 -0.191 0.123) 0.385 9.750 ( -0.798 -0.667 1.143) 1.545======================= Grid point 47 (30/116) =======================q-point: (-0.40 -0.60 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.414 ( -0.380 0.000 0.000) 0.380 1.556 ( -3.555 0.000 0.000) 3.555 1.583 ( 1.525 -0.000 -0.000) 1.525 1.871 ( 10.279 -0.000 -0.000) 10.279 1.886 ( 8.183 -0.000 -0.000) 8.183 2.285 ( 0.572 -0.000 -0.000) 0.572 2.312 ( -7.264 0.000 0.000) 7.264 2.501 ( -3.830 0.000 0.000) 3.830 2.607 ( -2.912 0.000 0.000) 2.912 2.772 ( 6.834 -0.000 -0.000) 6.834 2.903 ( 3.692 -0.000 -0.000) 3.692 3.033 ( -3.276 0.000 0.000) 3.276 3.115 ( -2.847 0.000 0.000) 2.847 3.433 ( -2.044 0.000 0.000) 2.044 3.598 ( -2.707 0.000 0.000) 2.707 3.743 ( 6.482 -0.000 -0.000) 6.482 3.928 ( 4.003 -0.000 -0.000) 4.003 3.928 ( -4.285 0.000 0.000) 4.285 4.151 ( -1.099 0.000 0.000) 1.099 6.194 ( -0.391 0.000 0.000) 0.391 9.731 ( -1.240 0.000 0.000) 1.240======================= Grid point 58 (31/116) =======================q-point: (-0.50 -0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 156Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.504 ( -0.000 0.000 0.000) 0.000 1.544 ( 0.000 -0.000 0.000) 0.000 1.556 ( -0.000 0.000 0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.694 ( -0.000 0.000 0.000) 0.000 2.338 ( -0.000 0.000 0.000) 0.000 2.418 ( -0.000 0.000 0.000) 0.000 2.607 ( -0.000 0.000 -0.000) 0.000 2.630 ( 0.000 -0.000 0.000) 0.000 2.634 ( -0.000 0.000 -0.000) 0.000 2.760 ( -0.000 0.000 0.000) 0.000 3.125 ( -0.000 0.000 0.000) 0.000 3.281 ( -0.000 0.000 0.000) 0.000 3.479 ( -0.000 0.000 0.000) 0.000 3.572 ( -0.000 0.000 -0.000) 0.000 3.696 ( -0.000 0.000 0.000) 0.000 3.758 ( -0.000 0.000 0.000) 0.000 4.024 ( -0.000 0.000 0.000) 0.000 4.174 ( -0.000 0.000 -0.000) 0.000 6.202 ( -0.000 0.000 0.000) 0.000 9.756 ( -0.000 0.000 0.000) 0.000======================= Grid point 116 (32/116) =======================q-point: ( 0.10 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.148 ( -0.000 0.000 13.072) 13.072 0.148 ( -0.000 0.000 13.072) 13.072 0.459 ( -0.000 0.000 40.214) 40.214 1.079 ( 0.000 -0.000 -2.628) 2.628 1.079 ( 0.000 -0.000 -2.628) 2.628 2.220 ( 0.000 -0.000 -0.118) 0.118 2.296 ( 0.000 -0.000 -0.576) 0.576 2.807 ( -0.000 0.000 1.092) 1.092 2.807 ( -0.000 0.000 1.092) 1.092 3.271 ( 0.000 -0.000 -5.639) 5.639 3.271 ( 0.000 -0.000 -5.639) 5.639 3.299 ( -0.000 0.000 0.776) 0.776 3.402 ( 0.000 0.000 4.793) 4.793 3.402 ( -0.000 0.000 4.793) 4.793 3.587 ( 0.000 0.000 0.505) 0.505 3.587 ( -0.000 0.000 0.505) 0.505 3.771 ( 0.000 0.000 0.014) 0.014 3.771 ( -0.000 0.000 0.014) 0.014 3.909 ( 0.000 -0.000 -8.362) 8.362 6.306 ( -0.000 0.000 2.597) 2.597 10.125 ( -0.000 0.000 0.022) 0.022======================= Grid point 117 (33/116) =======================q-point: ( 0.20 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.473 ( 16.128 9.311 5.501) 19.418 0.571 ( 11.250 6.495 19.720) 23.615 0.831 ( 22.871 13.204 16.481) 31.130 1.120 ( 4.907 2.833 -3.927) 6.894 1.224 ( 11.387 6.574 -1.424) 13.226 2.098 ( -7.403 -4.274 2.231) 8.835 2.105 ( -6.704 -3.871 4.986) 9.208 2.774 ( -3.428 -1.979 2.033) 4.450 2.858 ( 0.580 0.335 -0.981) 1.188 3.214 ( -3.995 -2.306 -6.681) 8.119 3.218 ( -1.674 -0.966 -3.792) 4.256 3.349 ( -2.749 -1.587 4.567) 5.562 3.381 ( -3.620 -2.090 3.868) 5.696 3.399 ( 1.860 1.074 -3.382) 4.006 3.495 ( 1.136 0.656 0.295) 1.345 3.645 ( 3.172 1.832 1.136) 3.835 3.780 ( 0.562 0.325 -0.795) 1.026 3.805 ( 2.602 1.502 -0.250) 3.015 4.123 ( 7.082 4.089 -14.002) 16.216 6.284 ( -1.793 -1.035 1.786) 2.734 9.913 ( -8.120 -4.688 12.123) 15.325======================= Grid point 118 (34/116) =======================q-point: ( 0.30 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.856 ( 7.214 4.165 22.259) 23.766 0.862 ( 15.392 8.887 2.853) 18.001 1.266 ( 8.334 4.811 -3.640) 10.289 1.405 ( 18.092 10.445 1.414) 20.938 1.558 ( 17.044 9.841 4.445) 20.177 1.890 ( -7.704 -4.448 0.984) 8.950 2.076 ( 1.847 1.066 -0.471) 2.184 2.669 ( -6.203 -3.581 3.059) 7.789 2.797 ( -4.937 -2.850 -0.700) 5.744 3.062 ( -6.217 -3.589 -5.899) 9.291 3.154 ( -3.796 -2.192 -1.178) 4.539 3.305 ( -1.719 -0.992 -5.539) 5.884 3.319 ( -1.310 -0.756 3.429) 3.748 3.389 ( -2.068 -1.194 4.869) 5.423 3.534 ( 0.830 0.479 -0.831) 1.269 3.726 ( 3.232 1.866 0.562) 3.774 3.833 ( 4.517 2.608 -2.956) 5.995 3.868 ( 2.544 1.469 -0.281) 2.951 4.164 ( 0.621 0.358 -6.185) 6.227 6.244 ( -1.867 -1.078 0.435) 2.199 9.819 ( -3.997 -2.308 7.168) 8.526======================= Grid point 119 (35/116) =======================q-point: ( 0.40 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.072 ( 4.649 2.684 17.503) 18.307 1.205 ( 13.036 7.527 1.104) 15.094 1.460 ( 8.763 5.060 -2.478) 10.418 1.606 ( 0.042 0.024 0.046) 0.067 1.700 ( -2.440 -1.409 2.882) 4.030 2.078 ( 16.459 9.503 2.540) 19.175 2.220 ( 12.194 7.040 -4.629) 14.822 2.514 ( -7.942 -4.585 3.535) 9.828 2.665 ( -5.387 -3.110 -0.902) 6.285 2.903 ( -5.212 -3.009 -5.141) 7.916 3.036 ( -5.534 -3.195 -0.166) 6.392 3.216 ( -4.784 -2.762 -1.167) 5.646 3.307 ( -0.846 -0.488 3.027) 3.181 3.381 ( 0.717 0.414 0.670) 1.066 3.547 ( 0.558 0.322 -0.547) 0.845 3.794 ( 2.464 1.423 -0.615) 2.911 3.916 ( 1.587 0.917 0.302) 1.858 3.922 ( 3.546 2.048 -6.142) 7.382 4.133 ( -1.608 -0.928 -0.062) 1.858 6.205 ( -1.484 -0.857 0.104) 1.717 9.761 ( -2.815 -1.625 4.283) 5.377======================= Grid point 120 (36/116) =======================q-point: ( 0.50 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.192 ( 0.673 0.389 11.885) 11.911 1.465 ( 8.345 4.818 0.346) 9.642 1.564 ( -1.064 -0.614 0.791) 1.461 1.638 ( 6.952 4.014 -1.989) 8.270 1.654 ( -2.812 -1.623 -0.707) 3.323 2.337 ( -7.780 -4.492 3.300) 9.570 2.380 ( 10.098 5.830 0.888) 11.694 2.518 ( 10.418 6.015 -4.288) 12.771 2.562 ( -2.643 -1.526 -0.903) 3.183 2.793 ( -2.559 -1.478 -3.885) 4.881 2.912 ( -4.643 -2.681 -0.084) 5.362 3.114 ( -3.439 -1.986 2.405) 4.643 3.301 ( -0.629 -0.363 2.972) 3.059 3.422 ( 2.575 1.487 0.236) 2.983 3.536 ( -1.530 -0.883 -1.928) 2.615 3.833 ( 1.295 0.748 -1.990) 2.489 3.934 ( 0.575 0.332 -9.279) 9.303 3.946 ( 0.733 0.423 1.287) 1.540 4.115 ( -0.783 -0.452 5.151) 5.229 6.180 ( -0.698 -0.403 0.516) 0.957 9.719 ( -1.857 -1.072 2.356) 3.186======================= Grid point 121 (37/116) =======================q-point: (-0.40 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -4.111 -2.373 6.413) 7.978 1.562 ( -0.420 -0.242 -0.092) 0.493 1.566 ( -0.668 -0.385 -0.414) 0.875 1.597 ( 0.415 0.240 -1.546) 1.619 1.747 ( 1.521 0.878 -1.114) 2.080 2.219 ( -1.638 -0.946 2.024) 2.770 2.503 ( 0.292 0.169 -2.482) 2.505 2.543 ( -1.653 -0.955 1.118) 2.213 2.654 ( 4.541 2.622 0.933) 5.326 2.763 ( 1.118 0.645 -2.411) 2.735 2.831 ( -1.991 -1.149 -3.044) 3.815 3.085 ( -0.371 -0.214 3.908) 3.931 3.299 ( -0.452 -0.261 3.064) 3.108 3.437 ( -2.606 -1.505 -4.941) 5.785 3.517 ( 2.355 1.359 0.993) 2.895 3.840 ( 0.048 0.027 -2.848) 2.848 3.930 ( 2.224 1.284 -7.400) 7.833 3.961 ( 0.025 0.014 1.921) 1.922 4.118 ( -0.843 -0.487 5.843) 5.924 6.177 ( 0.161 0.093 1.061) 1.078 9.694 ( -0.782 -0.451 1.008) 1.353======================= Grid point 122 (38/116) =======================q-point: (-0.30 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.054 ( -8.161 -4.711 2.274) 9.693 1.451 ( -8.530 -4.925 -0.692) 9.874 1.556 ( 1.189 0.686 0.163) 1.382 1.637 ( 1.966 1.135 -2.033) 3.047 1.678 ( -6.208 -3.584 1.049) 7.245 2.295 ( 6.467 3.733 -0.084) 7.467 2.369 ( -10.187 -5.882 0.195) 11.765 2.545 ( -1.823 -1.052 -2.199) 3.044 2.591 ( -6.571 -3.793 0.775) 7.626 2.823 ( 4.431 2.558 -1.479) 5.326 2.887 ( 6.610 3.817 -0.865) 7.682 3.121 ( 2.689 1.552 2.853) 4.217 3.303 ( -0.254 -0.147 3.324) 3.337 3.374 ( -0.677 -0.391 -4.575) 4.641 3.563 ( 0.664 0.383 0.930) 1.206 3.815 ( -1.167 -0.674 -3.011) 3.299 3.955 ( 1.138 0.657 -7.673) 7.785 3.960 ( -0.774 -0.447 1.939) 2.135 4.138 ( 1.059 0.611 6.984) 7.090 6.193 ( 0.847 0.489 1.130) 1.495 9.690 ( 0.240 0.138 0.279) 0.393======================= Grid point 123 (39/116) =======================q-point: (-0.20 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.840 ( -10.596 -6.117 2.737) 12.537 1.184 ( -13.550 -7.823 -0.507) 15.654 1.509 ( -8.223 -4.747 1.360) 9.592 1.612 ( 0.670 0.387 -4.093) 4.166 1.650 ( 0.968 0.559 2.673) 2.897 2.039 ( -18.161 -10.485 -0.368) 20.973 2.264 ( -11.437 -6.603 -0.986) 13.243 2.466 ( 7.624 4.402 -0.487) 8.817 2.670 ( 5.809 3.354 -0.231) 6.711 2.947 ( 6.409 3.700 -1.703) 7.594 3.037 ( 5.937 3.428 -0.114) 6.857 3.218 ( 4.163 2.403 -2.049) 5.225 3.313 ( 0.001 0.001 3.925) 3.925 3.362 ( 0.667 0.385 0.400) 0.868 3.561 ( -0.778 -0.449 0.478) 1.017 3.764 ( -2.263 -1.307 -2.716) 3.769 3.911 ( -2.358 -1.361 -5.623) 6.248 3.937 ( -1.837 -1.060 1.537) 2.619 4.210 ( 2.508 1.448 4.830) 5.631 6.222 ( 1.253 0.723 0.584) 1.560 9.706 ( 0.943 0.544 0.442) 1.175======================= Grid point 124 (40/116) =======================q-point: (-0.10 0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.596 ( -11.701 -6.756 9.377) 16.446 0.831 ( -16.322 -9.423 0.157) 18.847 1.319 ( -7.975 -4.604 0.794) 9.243 1.408 ( -23.760 -13.718 -1.786) 27.494 1.478 ( -11.604 -6.700 0.531) 13.410 1.882 ( 7.684 4.436 0.372) 8.880 2.078 ( -4.381 -2.529 -0.012) 5.058 2.632 ( 6.420 3.707 -0.108) 7.414 2.817 ( 5.884 3.397 1.320) 6.921 3.097 ( 6.859 3.960 -3.245) 8.559 3.158 ( 4.759 2.748 -3.084) 6.302 3.227 ( -1.163 -0.672 -5.049) 5.225 3.335 ( 0.455 0.263 5.150) 5.177 3.448 ( 4.702 2.715 4.364) 6.966 3.533 ( -1.693 -0.977 -0.512) 2.021 3.693 ( -2.946 -1.701 -2.107) 4.001 3.823 ( -3.315 -1.914 -3.028) 4.881 3.885 ( -2.970 -1.715 0.932) 3.553 4.268 ( 1.133 0.654 1.443) 1.947 6.253 ( 1.291 0.745 -0.190) 1.502 9.737 ( 1.309 0.756 2.623) 3.028======================= Grid point 127 (41/116) =======================q-point: ( 0.20 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.479 ( -0.000 17.601 5.275) 18.375 0.634 ( -0.000 17.144 13.590) 21.877 0.915 ( -0.000 19.871 24.024) 31.177 1.138 ( -0.000 6.929 -3.017) 7.557 1.182 ( -0.000 12.348 -3.198) 12.755 2.099 ( 0.000 -9.792 0.997) 9.843 2.133 ( 0.000 -7.104 5.310) 8.869 2.768 ( 0.000 -4.412 1.744) 4.744 2.901 ( -0.000 4.037 0.814) 4.118 3.144 ( 0.000 -8.796 -5.380) 10.311 3.164 ( 0.000 -5.346 -5.352) 7.565 3.254 ( 0.000 -3.683 0.350) 3.700 3.443 ( 0.000 -1.045 5.391) 5.492 3.446 ( -0.000 4.722 -1.502) 4.955 3.560 ( 0.000 -1.939 0.259) 1.957 3.606 ( -0.000 2.263 -0.858) 2.420 3.764 ( -0.000 0.332 0.748) 0.818 3.816 ( -0.000 3.729 0.288) 3.741 4.095 ( -0.000 11.731 -15.017) 19.055 6.294 ( 0.000 -2.424 2.799) 3.703 9.955 ( 0.000 -9.340 9.848) 13.572======================= Grid point 128 (42/116) =======================q-point: ( 0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.776 ( 9.803 15.240 3.381) 18.433 0.890 ( 5.089 9.001 18.878) 21.524 1.221 ( 3.602 10.247 -2.736) 11.201 1.311 ( 10.046 17.737 7.219) 21.625 1.435 ( 11.350 15.974 2.638) 19.773 1.950 ( -5.182 -8.786 1.030) 10.253 2.076 ( -1.221 -1.541 1.350) 2.385 2.705 ( -2.186 -5.833 2.464) 6.698 2.872 ( -5.002 -2.036 1.669) 5.652 3.015 ( -2.205 -8.241 -5.361) 10.075 3.124 ( 2.951 -5.079 -6.755) 8.951 3.260 ( 2.454 -3.254 2.069) 4.571 3.391 ( -7.465 2.239 -2.783) 8.275 3.464 ( 1.133 -0.510 3.948) 4.139 3.511 ( -1.019 -0.723 -0.205) 1.267 3.695 ( 3.506 2.112 -0.849) 4.180 3.780 ( 1.873 1.904 -0.432) 2.706 3.862 ( 0.807 3.420 0.021) 3.514 4.150 ( 0.636 5.139 -9.388) 10.721 6.264 ( -1.444 -2.044 1.794) 3.079 9.878 ( -3.098 -5.033 7.706) 9.711======================= Grid point 129 (43/116) =======================q-point: ( 0.40 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.099 ( 7.570 9.417 8.779) 14.935 1.120 ( 6.314 8.889 9.763) 14.635 1.398 ( 5.893 9.848 -2.664) 11.781 1.589 ( 4.702 5.166 3.608) 7.862 1.750 ( -2.264 -1.283 3.378) 4.264 1.924 ( 13.429 13.201 2.206) 18.960 2.110 ( 5.211 4.784 -3.907) 8.081 2.599 ( -4.319 -5.335 2.939) 7.467 2.723 ( -6.756 -5.809 0.034) 8.910 2.870 ( -3.146 -7.115 -3.716) 8.621 3.104 ( 2.117 -3.781 -5.741) 7.193 3.192 ( -6.442 -3.133 2.047) 7.450 3.348 ( 1.344 0.906 -2.963) 3.377 3.458 ( -3.794 -0.871 1.468) 4.160 3.494 ( 0.625 0.439 2.492) 2.607 3.751 ( 2.609 -0.048 -0.232) 2.620 3.849 ( 3.104 1.772 -4.800) 5.984 3.924 ( 2.041 3.379 1.053) 4.085 4.150 ( -1.067 1.357 -3.856) 4.225 6.224 ( -1.589 -1.345 0.940) 2.284 9.809 ( -2.931 -2.987 5.135) 6.625======================= Grid point 130 (44/116) =======================q-point: ( 0.50 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( 0.328 3.229 13.692) 14.071 1.381 ( 8.251 7.933 -1.208) 11.509 1.562 ( 2.284 4.453 1.485) 5.220 1.637 ( 0.404 3.348 0.366) 3.392 1.704 ( -2.669 2.430 0.181) 3.614 2.268 ( 9.815 7.994 1.208) 12.716 2.344 ( 11.904 6.203 -3.504) 13.873 2.474 ( -6.272 -1.064 3.218) 7.129 2.558 ( -3.105 -6.505 -2.158) 7.524 2.746 ( -1.432 -6.414 -2.078) 6.893 3.032 ( -8.031 0.812 -0.401) 8.082 3.096 ( 1.755 -4.928 -2.567) 5.827 3.381 ( 3.292 -1.974 -0.906) 3.944 3.398 ( -4.165 2.503 3.465) 5.968 3.506 ( -0.341 -0.246 0.172) 0.454 3.781 ( 2.379 -2.626 -1.883) 4.013 3.882 ( 1.609 1.142 -4.958) 5.336 3.981 ( -0.025 3.226 -0.792) 3.322 4.132 ( -0.474 -0.435 1.549) 1.677 6.193 ( -1.049 -0.614 0.846) 1.481 9.752 ( -2.374 -1.913 3.115) 4.359======================= Grid point 131 (45/116) =======================q-point: ( 0.60 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.281 ( -4.083 0.112 9.917) 10.726 1.516 ( 3.945 0.440 -1.611) 4.284 1.593 ( -2.371 -0.613 -0.954) 2.628 1.646 ( -2.118 6.245 1.525) 6.768 1.779 ( 1.109 9.547 -2.269) 9.875 2.295 ( -6.488 -1.969 2.573) 7.252 2.460 ( 2.611 -0.816 -1.657) 3.198 2.485 ( 4.085 -4.350 0.440) 5.983 2.595 ( 6.479 5.824 -1.480) 8.837 2.694 ( 2.003 -4.209 -0.274) 4.670 2.900 ( -6.645 -0.057 -1.133) 6.741 3.096 ( 1.941 0.308 -1.800) 2.665 3.355 ( -1.767 -1.575 2.739) 3.620 3.445 ( 3.733 -1.525 0.842) 4.119 3.471 ( -3.886 2.505 -1.173) 4.770 3.771 ( 2.675 -4.373 -4.713) 6.964 3.906 ( 0.791 2.484 -2.815) 3.837 3.993 ( -0.913 2.105 -0.417) 2.332 4.134 ( 0.106 -1.038 3.539) 3.690 6.182 ( -0.259 -0.054 1.075) 1.107 9.712 ( -1.487 -1.078 1.722) 2.518======================= Grid point 132 (46/116) =======================q-point: (-0.30 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.186 ( -8.527 -2.467 6.616) 11.071 1.544 ( -1.017 -0.798 -0.586) 1.419 1.568 ( 0.543 0.852 -2.447) 2.647 1.614 ( -6.146 2.453 0.781) 6.663 1.818 ( -6.180 5.543 -0.515) 8.317 2.256 ( 1.861 2.886 1.040) 3.588 2.445 ( -1.780 -3.666 -1.343) 4.291 2.492 ( 2.099 -2.949 -0.357) 3.638 2.676 ( -5.085 -3.470 1.326) 6.298 2.693 ( 3.894 -4.617 0.025) 6.040 2.856 ( 3.449 5.845 -1.316) 6.913 3.144 ( 1.341 3.709 -1.331) 4.162 3.318 ( 0.340 -3.094 -1.174) 3.327 3.404 ( -4.848 3.633 1.786) 6.316 3.506 ( 3.181 -2.515 0.615) 4.102 3.767 ( 3.170 -3.577 -4.144) 6.326 3.931 ( -0.240 2.737 -2.590) 3.776 3.994 ( -0.721 1.143 -0.835) 1.589 4.143 ( 0.740 -0.760 4.479) 4.603 6.189 ( 0.472 0.216 0.987) 1.115 9.693 ( -0.393 -0.407 1.049) 1.192======================= Grid point 133 (47/116) =======================q-point: (-0.20 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.005 ( -10.952 -3.385 6.987) 13.425 1.390 ( -14.310 -0.935 -0.898) 14.368 1.551 ( 0.996 -0.934 1.753) 2.222 1.621 ( 0.520 0.198 -3.019) 3.070 1.709 ( -8.729 3.063 1.241) 9.334 2.253 ( -13.642 -4.954 0.925) 14.543 2.377 ( 0.886 -0.142 0.261) 0.934 2.417 ( -6.933 -1.846 -2.908) 7.742 2.576 ( 5.904 -0.002 -0.763) 5.954 2.775 ( 8.891 -4.047 1.362) 9.864 3.012 ( 4.813 7.074 -0.293) 8.561 3.202 ( 1.726 4.174 -5.209) 6.895 3.315 ( 2.685 -2.117 1.456) 3.717 3.384 ( -3.030 3.440 3.851) 5.987 3.514 ( 1.818 -4.480 0.147) 4.837 3.768 ( 1.187 -1.583 -2.750) 3.388 3.919 ( -2.526 1.445 -3.099) 4.251 3.973 ( -1.790 -0.246 -0.893) 2.015 4.189 ( 2.682 0.030 3.752) 4.612 6.208 ( 1.046 0.249 0.370) 1.137 9.698 ( 0.665 0.026 1.292) 1.454======================= Grid point 134 (48/116) =======================q-point: (-0.10 0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.804 ( -11.929 -2.922 12.419) 17.467 1.087 ( -17.870 -1.822 0.155) 17.964 1.460 ( -9.947 -1.147 -0.243) 10.015 1.564 ( -6.040 -0.473 -3.319) 6.908 1.686 ( -3.090 -0.810 4.147) 5.235 1.885 ( -15.659 -3.411 0.365) 16.030 2.159 ( -8.332 -2.469 -1.491) 8.817 2.547 ( 6.760 2.854 0.455) 7.352 2.720 ( 8.410 1.776 0.047) 8.595 2.913 ( 9.917 -2.760 0.023) 10.294 3.138 ( 2.897 5.608 -3.851) 7.394 3.225 ( 0.781 0.180 -4.678) 4.746 3.386 ( 0.884 0.611 7.194) 7.274 3.394 ( 2.019 2.696 0.099) 3.370 3.491 ( 1.342 -4.218 -0.476) 4.452 3.752 ( -1.483 0.324 -1.572) 2.186 3.852 ( -4.693 0.418 -1.935) 5.093 3.927 ( -2.453 -0.885 -0.342) 2.630 4.242 ( 2.260 -0.769 0.509) 2.440 6.232 ( 1.427 0.133 -0.390) 1.485 9.726 ( 1.604 0.176 2.989) 3.397======================= Grid point 138 (49/116) =======================q-point: ( 0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.861 ( -0.000 16.865 2.279) 17.018 1.013 ( -0.000 10.328 15.486) 18.614 1.296 ( -0.000 10.280 -2.745) 10.640 1.400 ( -0.000 13.696 4.711) 14.483 1.577 ( -0.000 24.575 7.826) 25.791 1.901 ( 0.000 -9.331 0.989) 9.383 2.080 ( 0.000 -0.155 -0.002) 0.155 2.667 ( 0.000 -7.088 3.152) 7.758 2.841 ( 0.000 -10.788 -0.334) 10.793 2.992 ( 0.000 -7.194 -5.236) 8.897 3.017 ( -0.000 0.951 -4.605) 4.702 3.207 ( 0.000 -1.432 -0.706) 1.597 3.462 ( 0.000 -0.773 4.695) 4.758 3.485 ( 0.000 -4.063 0.604) 4.108 3.504 ( -0.000 2.234 -2.595) 3.425 3.644 ( -0.000 2.210 -1.744) 2.815 3.790 ( -0.000 0.882 0.133) 0.892 3.901 ( -0.000 3.934 0.432) 3.958 4.165 ( -0.000 5.052 -9.359) 10.636 6.261 ( 0.000 -2.414 1.918) 3.083 9.876 ( 0.000 -5.270 6.504) 8.371======================= Grid point 139 (50/116) =======================q-point: ( 0.40 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.097 ( 6.541 14.324 0.837) 15.768 1.185 ( 2.397 8.089 12.679) 15.230 1.421 ( 2.949 10.782 -1.925) 11.342 1.582 ( 4.523 6.300 7.023) 10.463 1.775 ( -1.885 -4.653 2.633) 5.669 1.926 ( 5.972 19.940 3.276) 21.071 2.101 ( 0.882 6.072 -3.195) 6.918 2.588 ( -1.660 -7.561 2.966) 8.290 2.706 ( -2.160 -10.370 -1.631) 10.717 2.904 ( -2.400 -5.408 -1.130) 6.024 2.981 ( 0.318 -1.798 -6.217) 6.480 3.206 ( 1.741 -3.551 -0.200) 3.960 3.376 ( -6.166 -2.672 -0.623) 6.749 3.458 ( -2.397 1.348 -1.295) 3.040 3.535 ( 3.062 0.882 3.958) 5.081 3.702 ( 2.393 -0.616 -1.487) 2.884 3.815 ( 2.251 1.828 -1.878) 3.455 3.933 ( 0.002 2.832 0.811) 2.946 4.169 ( -0.756 2.563 -6.054) 6.618 6.235 ( -0.954 -1.810 1.324) 2.437 9.834 ( -1.670 -3.903 4.794) 6.403======================= Grid point 140 (51/116) =======================q-point: ( 0.50 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.334 ( 1.420 6.056 7.301) 9.592 1.336 ( 5.543 8.513 1.734) 10.305 1.572 ( 3.391 6.406 0.814) 7.294 1.672 ( -0.289 0.208 5.890) 5.900 1.753 ( 1.832 3.596 -0.541) 4.072 2.234 ( 6.987 9.688 -3.275) 12.385 2.240 ( 5.706 13.570 1.670) 14.816 2.482 ( -1.858 -8.161 0.458) 8.382 2.567 ( -2.779 -5.905 -0.464) 6.543 2.774 ( -6.553 -3.538 1.220) 7.546 2.974 ( 3.800 -2.687 -6.601) 8.077 3.170 ( -4.377 -2.429 3.017) 5.844 3.255 ( 0.333 -5.991 -3.796) 7.100 3.440 ( -0.798 1.151 -0.934) 1.683 3.593 ( -1.248 3.401 3.810) 5.258 3.708 ( 1.721 -2.970 -0.523) 3.472 3.857 ( 1.136 2.079 -3.464) 4.196 3.979 ( 2.227 0.989 0.620) 2.515 4.148 ( -1.396 0.770 -2.459) 2.930 6.207 ( -0.988 -0.936 0.940) 1.654 9.781 ( -2.085 -2.632 3.063) 4.545======================= Grid point 141 (52/116) =======================q-point: ( 0.60 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.385 ( -2.355 1.734 5.874) 6.562 1.465 ( 2.641 2.013 1.978) 3.865 1.614 ( -1.548 -1.056 -0.993) 2.120 1.750 ( 2.111 9.383 3.060) 10.093 1.861 ( 0.958 10.152 -2.166) 10.424 2.334 ( -0.205 -4.188 -0.512) 4.224 2.382 ( 0.745 -6.857 -1.242) 7.008 2.426 ( 2.132 5.542 1.024) 6.026 2.568 ( 4.086 5.047 -0.430) 6.508 2.650 ( -3.123 -1.856 2.521) 4.422 3.007 ( 2.217 -1.041 -3.060) 3.920 3.042 ( -5.785 0.681 -2.436) 6.314 3.231 ( 5.170 -9.203 -0.996) 10.602 3.445 ( -0.246 1.739 -0.178) 1.765 3.599 ( -1.952 2.262 2.682) 4.015 3.686 ( -1.597 -1.597 -1.644) 2.793 3.893 ( 2.259 1.401 -1.257) 2.940 4.010 ( 0.544 0.082 -1.303) 1.414 4.131 ( -0.261 -0.285 0.639) 0.747 6.191 ( -0.518 -0.298 0.846) 1.036 9.734 ( -1.766 -1.610 1.732) 2.951======================= Grid point 142 (53/116) =======================q-point: (-0.30 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( -6.867 -1.299 6.490) 9.537 1.511 ( 2.208 0.472 -3.083) 3.821 1.573 ( -1.594 0.034 1.000) 1.882 1.822 ( -7.992 7.632 1.289) 11.126 1.948 ( -0.377 8.039 -1.802) 8.247 2.281 ( -0.989 -1.304 0.807) 1.825 2.358 ( 3.511 -3.406 -3.098) 5.790 2.433 ( 0.129 -2.186 1.863) 2.875 2.601 ( 2.192 -5.913 2.102) 6.647 2.739 ( -0.424 4.988 2.330) 5.521 2.890 ( -3.662 1.750 -1.231) 4.241 3.109 ( 5.032 3.334 -4.839) 7.736 3.217 ( 3.490 -7.773 -1.832) 8.715 3.455 ( 0.081 0.131 0.458) 0.483 3.589 ( -6.959 4.791 4.792) 9.713 3.640 ( 3.805 -4.081 -4.098) 6.923 3.948 ( 1.848 2.008 0.115) 2.732 3.999 ( -0.476 -0.489 -2.249) 2.350 4.134 ( 0.527 -0.678 1.675) 1.883 6.188 ( 0.054 -0.074 0.627) 0.634 9.702 ( -0.946 -0.842 1.066) 1.655======================= Grid point 143 (54/116) =======================q-point: (-0.20 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( -9.554 -2.406 6.915) 12.037 1.520 ( -0.361 -0.166 -3.631) 3.653 1.582 ( 0.673 1.136 1.778) 2.215 1.673 ( -12.220 1.737 1.193) 12.400 1.920 ( -9.431 3.474 -0.373) 10.058 2.317 ( 3.936 1.367 0.319) 4.179 2.379 ( 0.515 -0.618 -1.682) 1.865 2.450 ( 0.464 -0.185 -0.352) 0.611 2.572 ( -3.781 -3.465 -1.797) 5.434 2.620 ( -0.573 -5.106 4.892) 7.094 3.005 ( 4.611 7.515 0.826) 8.856 3.179 ( 1.017 -1.799 -5.853) 6.207 3.218 ( 5.386 0.363 -2.521) 5.958 3.453 ( 0.615 -2.363 0.874) 2.594 3.517 ( -5.827 1.779 5.105) 7.948 3.687 ( 4.271 -0.821 -2.022) 4.796 3.973 ( -0.847 -0.414 -2.555) 2.724 3.983 ( -0.687 2.122 -0.370) 2.261 4.150 ( 1.809 -1.206 1.691) 2.754 6.194 ( 0.591 -0.152 0.073) 0.615 9.693 ( 0.144 -0.383 1.224) 1.290======================= Grid point 144 (55/116) =======================q-point: (-0.10 0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( -10.095 -1.657 11.226) 15.189 1.379 ( -15.083 0.442 -1.387) 15.153 1.550 ( -1.031 -1.024 1.878) 2.374 1.621 ( -0.987 1.609 -1.070) 2.170 1.751 ( -8.600 -0.624 0.699) 8.651 2.203 ( -16.646 -0.455 1.032) 16.685 2.305 ( -9.044 0.582 -2.033) 9.288 2.468 ( 3.977 1.669 0.123) 4.315 2.578 ( 7.901 0.376 -0.384) 7.920 2.721 ( 9.584 -1.945 2.597) 10.118 3.129 ( 3.785 0.425 0.082) 3.810 3.159 ( 1.377 0.617 -7.762) 7.907 3.322 ( 4.861 2.829 -1.232) 5.758 3.435 ( 0.413 -3.576 1.370) 3.852 3.469 ( -2.867 -0.040 5.263) 5.994 3.739 ( 1.805 1.281 -1.417) 2.628 3.943 ( -1.541 0.481 -2.997) 3.404 3.960 ( -3.847 1.685 0.847) 4.284 4.180 ( 2.839 -2.315 -0.182) 3.668 6.206 ( 1.106 -0.336 -0.546) 1.278 9.709 ( 1.310 -0.284 2.356) 2.710======================= Grid point 149 (56/116) =======================q-point: ( 0.40 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( -0.000 14.142 0.599) 14.155 1.285 ( -0.000 7.726 8.040) 11.150 1.490 ( -0.000 10.007 -2.140) 10.233 1.625 ( -0.000 2.597 9.535) 9.883 1.729 ( 0.000 -7.082 1.363) 7.212 2.109 ( -0.000 19.949 2.140) 20.063 2.171 ( -0.000 12.267 -2.328) 12.486 2.538 ( 0.000 -8.062 4.370) 9.171 2.619 ( 0.000 -8.739 -2.605) 9.119 2.811 ( 0.000 -6.616 -4.816) 8.183 2.961 ( 0.000 -4.198 -3.001) 5.160 3.182 ( 0.000 -0.812 0.320) 0.873 3.416 ( 0.000 -4.023 2.671) 4.829 3.479 ( 0.000 -0.343 2.624) 2.646 3.524 ( -0.000 1.890 -3.011) 3.555 3.669 ( -0.000 1.450 -1.195) 1.879 3.784 ( 0.000 -0.762 -1.479) 1.664 3.972 ( -0.000 2.661 0.179) 2.667 4.178 ( -0.000 1.803 -4.949) 5.267 6.230 ( 0.000 -1.676 1.086) 1.996 9.825 ( 0.000 -3.672 3.656) 5.181======================= Grid point 150 (57/116) =======================q-point: ( 0.50 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.348 ( 2.421 9.428 -0.816) 9.768 1.400 ( 1.917 6.784 5.406) 8.884 1.587 ( 1.650 4.417 1.567) 4.969 1.686 ( -0.147 -1.986 6.524) 6.821 1.698 ( 5.721 0.872 -1.179) 5.906 2.272 ( 1.289 12.280 -1.917) 12.495 2.348 ( 0.715 15.520 1.017) 15.570 2.447 ( -2.689 -6.870 2.352) 7.743 2.533 ( -0.337 -4.959 -0.785) 5.032 2.750 ( 1.750 -6.287 -3.546) 7.427 2.918 ( 1.259 -3.270 -2.272) 4.176 3.132 ( -3.118 -2.685 -0.030) 4.114 3.313 ( -5.540 -4.439 2.422) 7.502 3.481 ( -3.249 2.001 -2.598) 4.616 3.581 ( 6.206 1.078 1.986) 6.604 3.665 ( -0.674 -1.694 -0.281) 1.845 3.825 ( 4.128 0.978 -2.124) 4.744 3.980 ( -1.219 1.279 0.497) 1.836 4.168 ( -0.894 0.745 -2.780) 3.014 6.214 ( -0.516 -1.048 0.721) 1.373 9.792 ( -1.110 -2.778 2.245) 3.741======================= Grid point 151 (58/116) =======================q-point: ( 0.60 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.410 ( 0.231 0.970 -1.435) 1.748 1.501 ( 0.509 4.605 5.478) 7.175 1.628 ( -2.034 -2.276 0.458) 3.086 1.753 ( 7.246 6.293 2.288) 9.867 1.866 ( 7.714 5.364 -2.038) 9.614 2.329 ( -1.916 -5.232 0.013) 5.572 2.333 ( -3.541 -0.179 0.102) 3.547 2.481 ( -0.311 7.751 0.175) 7.759 2.537 ( 1.932 2.501 0.351) 3.180 2.719 ( -0.082 -0.281 -0.149) 0.329 2.930 ( 2.679 1.631 -3.118) 4.423 3.060 ( 1.386 -7.302 -1.319) 7.548 3.172 ( -6.940 -2.413 2.206) 7.672 3.449 ( -0.420 -0.271 -0.760) 0.910 3.601 ( -2.113 -1.354 -1.262) 2.809 3.726 ( 4.587 1.973 2.548) 5.606 3.875 ( 0.096 2.070 -2.277) 3.079 3.974 ( 0.954 -1.553 0.801) 1.991 4.147 ( -1.164 0.393 -1.016) 1.594 6.199 ( -0.506 -0.469 0.495) 0.849 9.751 ( -1.486 -1.784 1.033) 2.542======================= Grid point 152 (59/116) =======================q-point: ( 0.70 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.413 ( -0.832 0.006 1.558) 1.767 1.503 ( -2.994 -1.824 -0.622) 3.560 1.596 ( 0.179 0.919 0.643) 1.136 1.960 ( 5.406 8.236 0.937) 9.896 2.002 ( 1.196 3.637 -0.672) 3.888 2.219 ( -2.881 -6.581 -0.349) 7.192 2.299 ( 1.811 1.643 -1.031) 2.654 2.495 ( -1.150 -1.308 0.688) 1.873 2.523 ( -3.571 -3.183 0.755) 4.843 2.807 ( 2.780 9.523 2.539) 10.240 2.968 ( -3.597 -5.593 -1.845) 6.901 3.017 ( 4.435 1.572 -4.076) 6.225 3.092 ( 1.048 -2.247 1.841) 3.088 3.458 ( 1.460 -0.891 0.802) 1.889 3.553 ( -0.437 -0.725 -2.204) 2.361 3.761 ( -4.973 2.014 3.031) 6.162 3.897 ( 3.283 0.029 -2.561) 4.164 3.987 ( 1.221 -0.480 0.819) 1.547 4.133 ( -0.493 0.043 -0.124) 0.511 6.190 ( -0.259 -0.255 0.267) 0.450 9.715 ( -1.209 -0.980 0.382) 1.603======================= Grid point 153 (60/116) =======================q-point: (-0.20 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( -6.809 -3.194 3.265) 8.199 1.494 ( 1.942 1.223 -3.633) 4.297 1.598 ( -0.929 -0.002 2.771) 2.923 1.913 ( -11.748 -0.101 0.903) 11.783 2.046 ( -1.608 -0.122 -1.065) 1.933 2.224 ( 6.262 0.369 0.087) 6.273 2.367 ( -1.103 3.056 -2.840) 4.315 2.435 ( 2.716 0.784 2.706) 3.914 2.486 ( 1.354 -4.878 0.890) 5.140 2.762 ( -9.610 -1.475 -0.189) 9.725 2.992 ( 3.164 0.269 2.064) 3.788 3.071 ( 5.452 1.607 -2.143) 6.074 3.162 ( 3.753 3.105 -2.254) 5.367 3.448 ( -1.287 -1.100 -0.167) 1.702 3.578 ( 2.091 0.202 -1.893) 2.828 3.678 ( -4.469 -0.022 4.901) 6.633 3.931 ( 2.131 -0.748 -3.783) 4.406 4.018 ( 0.436 2.043 1.763) 2.733 4.123 ( 0.046 -1.228 -0.266) 1.257 6.186 ( 0.066 -0.341 -0.086) 0.358 9.694 ( -0.429 -0.505 0.465) 0.810======================= Grid point 154 (61/116) =======================q-point: (-0.10 0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.190 ( -6.893 -2.489 6.807) 10.002 1.502 ( -1.316 1.203 -2.725) 3.256 1.619 ( 2.022 0.441 1.570) 2.598 1.679 ( -12.578 -2.520 2.242) 13.022 1.906 ( -9.850 -3.776 -1.490) 10.653 2.327 ( 4.653 -0.799 1.045) 4.835 2.384 ( -2.038 1.726 -0.142) 2.675 2.463 ( 1.312 1.690 -2.587) 3.357 2.571 ( 4.946 0.660 3.249) 5.955 2.589 ( -6.786 3.239 -0.790) 7.561 3.005 ( 3.862 -6.756 0.883) 7.832 3.169 ( -0.280 4.261 -5.763) 7.172 3.262 ( 5.425 4.050 -0.580) 6.795 3.415 ( -0.645 -2.110 1.450) 2.640 3.525 ( -3.364 -2.798 2.814) 5.203 3.722 ( 2.765 3.753 0.363) 4.675 3.940 ( 0.544 0.508 -2.898) 2.992 4.036 ( -1.630 1.959 0.656) 2.631 4.108 ( 1.329 -3.325 -0.275) 3.591 6.185 ( 0.488 -0.502 -0.422) 0.818 9.695 ( 0.651 -0.414 1.289) 1.502======================= Grid point 160 (62/116) =======================q-point: ( 0.50 0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.440 ( -0.000 10.095 0.503) 10.108 1.449 ( -0.000 4.802 2.021) 5.211 1.592 ( 0.000 -4.488 0.486) 4.514 1.639 ( -0.000 5.508 -1.699) 5.764 1.684 ( 0.000 -3.523 3.818) 5.196 2.386 ( -0.000 11.198 0.076) 11.198 2.416 ( 0.000 -6.529 2.873) 7.134 2.468 ( -0.000 0.185 -2.774) 2.781 2.527 ( -0.000 12.319 1.280) 12.385 2.671 ( 0.000 -3.828 -2.234) 4.432 2.823 ( 0.000 -6.794 -2.467) 7.228 3.169 ( 0.000 -1.628 2.134) 2.684 3.345 ( 0.000 -5.036 2.626) 5.680 3.481 ( 0.000 -0.284 -0.779) 0.829 3.541 ( -0.000 2.123 -2.905) 3.598 3.690 ( -0.000 0.775 1.006) 1.269 3.759 ( 0.000 -0.367 -0.727) 0.814 4.010 ( -0.000 1.246 -0.316) 1.285 4.173 ( -0.000 0.244 -1.250) 1.274 6.210 ( 0.000 -0.784 0.404) 0.882 9.782 ( 0.000 -2.285 1.034) 2.508======================= Grid point 161 (63/116) =======================q-point: ( 0.60 0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.435 ( -2.593 1.318 -0.110) 2.911 1.545 ( 1.002 3.630 1.930) 4.231 1.620 ( -0.801 -5.091 -2.881) 5.904 1.673 ( 7.910 3.788 1.360) 8.875 1.741 ( 6.831 1.444 -1.238) 7.091 2.326 ( -2.618 -3.815 0.776) 4.691 2.411 ( -3.048 -0.232 0.596) 3.115 2.558 ( 2.806 7.941 0.820) 8.462 2.573 ( -4.377 1.660 -2.604) 5.357 2.674 ( 2.460 2.780 0.394) 3.733 2.817 ( 6.015 -3.937 -0.911) 7.246 3.117 ( -5.958 1.300 0.345) 6.108 3.221 ( -4.068 -6.515 3.360) 8.384 3.500 ( -4.570 1.448 -1.561) 5.042 3.592 ( 8.757 -0.352 -2.133) 9.020 3.648 ( -3.012 -0.014 0.889) 3.140 3.838 ( 5.292 1.012 0.779) 5.444 3.996 ( -2.357 0.204 0.120) 2.369 4.166 ( -0.807 0.307 -0.200) 0.886 6.203 ( -0.291 -0.395 0.178) 0.522 9.756 ( -0.798 -1.472 -0.100) 1.677======================= Grid point 162 (64/116) =======================q-point: (-0.30 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( -0.169 1.269 1.573) 2.028 1.507 ( -2.487 -6.366 -6.025) 9.111 1.598 ( 1.130 1.787 0.529) 2.179 1.856 ( 10.013 -4.085 -1.687) 10.946 1.903 ( 8.337 4.379 2.013) 9.629 2.287 ( 0.483 -0.160 0.291) 0.586 2.314 ( -7.013 -0.155 0.510) 7.033 2.488 ( -3.378 -0.536 -2.120) 4.024 2.611 ( -3.418 0.196 0.584) 3.473 2.773 ( 6.063 -0.949 -0.151) 6.139 2.894 ( 3.863 1.023 -1.278) 4.196 3.036 ( -2.786 4.205 1.017) 5.146 3.140 ( -3.587 -2.373 3.813) 5.748 3.437 ( -1.580 0.109 0.756) 1.755 3.598 ( -3.309 1.120 0.104) 3.495 3.716 ( 6.797 -2.172 -4.456) 8.413 3.925 ( -1.340 2.677 0.789) 3.096 3.952 ( 1.275 -1.389 2.485) 3.119 4.151 ( -1.278 0.446 -0.140) 1.361 6.194 ( -0.391 -0.194 0.044) 0.439 9.726 ( -1.087 -0.714 -0.752) 1.503======================= Grid point 163 (65/116) =======================q-point: (-0.20 -0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.370 ( -3.282 -5.976 -4.069) 7.940 1.465 ( 1.911 1.844 0.906) 2.806 1.616 ( -0.272 -0.140 -0.167) 0.348 1.927 ( 5.634 -9.819 -1.538) 11.425 2.031 ( 0.755 -1.903 1.561) 2.574 2.224 ( -2.606 6.123 0.027) 6.655 2.338 ( 3.271 -0.195 2.324) 4.017 2.462 ( 0.718 3.488 -2.135) 4.152 2.498 ( -7.114 -1.226 -1.196) 7.318 2.764 ( 2.513 -9.447 -0.692) 9.800 3.018 ( -5.213 0.079 -1.645) 5.466 3.042 ( 3.534 8.967 1.896) 9.823 3.125 ( 3.624 2.347 4.146) 5.986 3.447 ( 0.274 -0.596 -0.057) 0.659 3.570 ( -0.803 2.302 -0.281) 2.454 3.721 ( -0.454 -4.202 -2.323) 4.823 3.902 ( -0.432 1.253 0.920) 1.613 4.019 ( 2.351 1.491 1.571) 3.197 4.125 ( -1.557 -0.551 -0.568) 1.747 6.185 ( -0.368 -0.223 -0.030) 0.431 9.701 ( -0.827 -0.254 -0.711) 1.120======================= Grid point 164 (66/116) =======================q-point: (-0.10 0.50 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.252 ( -2.746 -4.755 0.000) 5.491 1.522 ( 1.307 2.264 0.000) 2.614 1.594 ( -0.571 -0.989 -0.000) 1.142 1.805 ( -5.545 -9.604 -0.000) 11.090 1.971 ( -3.191 -5.527 -0.000) 6.383 2.267 ( -0.087 -0.151 -0.000) 0.174 2.406 ( 1.727 2.992 0.000) 3.455 2.420 ( 1.476 2.556 -0.000) 2.951 2.555 ( 3.460 5.993 0.000) 6.920 2.707 ( -2.107 -3.649 -0.000) 4.214 2.915 ( -1.675 -2.901 -0.000) 3.350 3.192 ( 0.201 0.348 0.000) 0.401 3.224 ( 4.430 7.673 -0.000) 8.861 3.415 ( -0.771 -1.335 -0.000) 1.542 3.547 ( -2.344 -4.059 -0.000) 4.687 3.719 ( 2.279 3.947 -0.000) 4.558 3.926 ( 0.840 1.455 0.000) 1.680 4.061 ( 0.569 0.985 0.000) 1.137 4.079 ( -1.508 -2.612 -0.000) 3.016 6.177 ( -0.181 -0.314 -0.000) 0.362 9.689 ( -0.100 -0.173 -0.000) 0.200======================= Grid point 172 (67/116) =======================q-point: (-0.40 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 0.000 -2.346 -2.529) 3.450 1.542 ( 0.000 -0.898 -0.136) 0.908 1.557 ( 0.000 -0.558 0.127) 0.572 1.595 ( 0.000 -1.400 -4.639) 4.846 1.698 ( -0.000 1.605 0.866) 1.824 2.324 ( 0.000 -2.134 -2.368) 3.188 2.425 ( -0.000 0.181 1.206) 1.219 2.591 ( -0.000 1.876 -1.789) 2.593 2.649 ( -0.000 1.597 2.465) 2.937 2.662 ( 0.000 -5.148 4.497) 6.835 2.741 ( -0.000 6.307 -2.957) 6.966 3.162 ( 0.000 -1.377 6.079) 6.233 3.263 ( 0.000 -1.922 -2.962) 3.531 3.456 ( -0.000 -0.381 -3.789) 3.808 3.564 ( -0.000 1.462 -1.265) 1.933 3.715 ( 0.000 0.102 3.026) 3.028 3.770 ( -0.000 0.912 2.125) 2.312 4.019 ( -0.000 0.024 -0.839) 0.840 4.179 ( -0.000 0.667 0.800) 1.041 6.203 ( 0.000 -0.128 -0.012) 0.129 9.749 ( 0.000 -0.808 -1.237) 1.477======================= Grid point 173 (68/116) =======================q-point: (-0.30 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.411 ( -0.055 -7.325 -9.335) 11.866 1.479 ( -2.369 -0.500 1.988) 3.133 1.589 ( 0.826 0.549 -2.601) 2.784 1.639 ( 7.215 -4.875 -1.391) 8.818 1.784 ( 7.716 -0.452 2.167) 8.027 2.296 ( -0.917 2.085 -1.904) 2.969 2.408 ( -3.221 -0.130 0.842) 3.332 2.529 ( -1.900 -3.295 -2.640) 4.630 2.618 ( -0.786 -7.804 3.161) 8.456 2.696 ( 1.328 2.440 1.723) 3.269 2.854 ( 4.557 6.618 0.020) 8.035 3.132 ( -4.714 -2.477 1.327) 5.488 3.199 ( -2.354 4.474 2.943) 5.850 3.515 ( -4.923 0.255 -0.197) 4.933 3.538 ( 7.807 -1.274 -5.843) 9.834 3.676 ( -3.296 1.072 3.075) 4.634 3.870 ( 5.701 0.457 2.759) 6.350 3.992 ( -2.209 -0.559 -0.161) 2.285 4.182 ( -1.124 1.127 0.519) 1.674 6.200 ( -0.308 0.109 -0.052) 0.331 9.732 ( -0.635 -0.112 -1.956) 2.060======================= Grid point 174 (69/116) =======================q-point: (-0.20 -0.40 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.290 ( 0.279 -8.250 -10.813) 13.604 1.475 ( 0.123 0.065 3.972) 3.975 1.604 ( 1.153 0.560 -1.770) 2.186 1.693 ( 7.475 -9.104 -2.357) 12.013 1.910 ( 7.521 -5.862 1.394) 9.637 2.323 ( -0.971 3.931 -0.692) 4.108 2.355 ( -1.796 2.554 2.214) 3.827 2.460 ( -0.606 -4.452 -1.590) 4.766 2.549 ( 1.020 -4.820 1.913) 5.285 2.672 ( -4.533 -1.122 -4.081) 6.201 3.012 ( 5.190 6.631 0.249) 8.425 3.108 ( -0.124 0.049 5.768) 5.769 3.187 ( -4.370 4.706 2.855) 7.028 3.454 ( -1.725 0.219 0.039) 1.739 3.586 ( 1.585 -3.386 -5.771) 6.876 3.667 ( 0.082 2.569 1.069) 2.784 3.940 ( -1.208 -1.043 2.909) 3.318 3.978 ( 3.498 0.720 0.756) 3.650 4.162 ( -2.443 0.744 -0.273) 2.568 6.194 ( -0.573 0.190 0.095) 0.611 9.712 ( -0.901 0.316 -1.983) 2.201======================= Grid point 183 (70/116) =======================q-point: (-0.30 -0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.277 ( 0.000 -9.571 -13.466) 16.521 1.439 ( 0.000 -9.965 0.327) 9.970 1.571 ( -0.000 0.383 -0.971) 1.044 1.601 ( -0.000 4.016 -0.175) 4.020 1.676 ( 0.000 -5.587 1.181) 5.711 2.335 ( -0.000 5.650 -3.337) 6.562 2.389 ( 0.000 -9.870 -0.854) 9.907 2.496 ( 0.000 -7.553 0.876) 7.604 2.548 ( 0.000 -3.945 3.481) 5.261 2.752 ( -0.000 5.495 4.084) 6.846 2.886 ( -0.000 7.603 0.701) 7.635 3.166 ( 0.000 -0.790 1.200) 1.437 3.291 ( -0.000 4.829 -0.576) 4.863 3.414 ( -0.000 -0.291 -5.343) 5.351 3.574 ( 0.000 -0.142 0.160) 0.214 3.734 ( 0.000 -0.862 3.699) 3.798 3.816 ( -0.000 0.778 4.370) 4.439 3.999 ( 0.000 -1.159 -1.260) 1.712 4.210 ( -0.000 1.664 0.416) 1.715 6.206 ( -0.000 0.486 -0.047) 0.488 9.731 ( -0.000 0.572 -2.827) 2.885======================= Grid point 184 (71/116) =======================q-point: (-0.20 -0.30 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( 1.265 -10.185 -14.374) 17.662 1.378 ( 5.417 -11.917 1.201) 13.145 1.577 ( -0.164 -0.233 -2.898) 2.912 1.589 ( 0.367 -0.582 2.276) 2.378 1.717 ( 6.541 -4.416 -0.253) 7.896 2.270 ( 2.261 -13.970 -1.844) 14.271 2.369 ( 0.094 -13.614 2.813) 13.902 2.398 ( 0.496 7.200 -0.983) 7.284 2.563 ( -2.411 5.307 1.458) 6.009 2.788 ( -4.704 5.639 -0.542) 7.363 2.999 ( 3.812 6.073 2.478) 7.587 3.151 ( -0.967 2.330 3.238) 4.105 3.305 ( -2.887 3.872 1.451) 5.043 3.456 ( 4.780 -1.190 -6.967) 8.532 3.514 ( -4.209 -0.887 -0.006) 4.302 3.728 ( -1.446 1.018 3.999) 4.373 3.885 ( 4.563 -1.314 2.823) 5.525 3.970 ( -0.916 -1.598 -0.112) 1.845 4.212 ( -1.740 1.663 -0.372) 2.435 6.208 ( -0.449 0.736 0.144) 0.874 9.723 ( -0.605 1.004 -3.024) 3.243======================= Grid point 194 (72/116) =======================q-point: (-0.20 -0.20 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( 0.000 -11.606 -15.363) 19.254 1.181 ( 0.000 -15.331 0.073) 15.331 1.517 ( 0.000 -9.472 -0.039) 9.473 1.571 ( 0.000 -1.978 2.844) 3.464 1.682 ( -0.000 4.372 -2.833) 5.209 2.046 ( 0.000 -21.802 -1.593) 21.860 2.241 ( 0.000 -12.169 2.795) 12.486 2.471 ( -0.000 8.498 -1.365) 8.607 2.664 ( -0.000 7.530 1.032) 7.600 2.914 ( -0.000 7.292 3.923) 8.281 3.029 ( -0.000 5.724 1.573) 5.936 3.192 ( -0.000 1.911 2.014) 2.777 3.369 ( -0.000 0.078 -5.677) 5.677 3.373 ( -0.000 3.839 -1.374) 4.077 3.563 ( 0.000 -1.120 0.337) 1.170 3.730 ( 0.000 -2.180 3.208) 3.879 3.849 ( 0.000 -1.412 4.914) 5.113 3.953 ( 0.000 -2.399 -1.347) 2.751 4.244 ( -0.000 1.833 -0.918) 2.050 6.223 ( -0.000 1.167 0.196) 1.183 9.729 ( -0.000 1.494 -3.510) 3.815======================= Grid point 229 (73/116) =======================q-point: ( 0.20 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.292 ( -0.000 0.000 12.661) 12.661 0.292 ( -0.000 0.000 12.661) 12.661 0.894 ( -0.000 0.000 36.731) 36.731 1.036 ( 0.000 -0.000 -5.037) 5.037 1.036 ( 0.000 -0.000 -5.037) 5.037 2.218 ( 0.000 -0.000 -0.232) 0.232 2.291 ( 0.000 -0.000 -0.233) 0.233 2.825 ( -0.000 0.000 2.000) 2.000 2.825 ( -0.000 0.000 2.000) 2.000 3.208 ( 0.000 -0.000 -5.506) 5.506 3.208 ( 0.000 -0.000 -5.506) 5.506 3.311 ( -0.000 0.000 1.126) 1.126 3.450 ( 0.000 0.000 3.702) 3.702 3.450 ( -0.000 0.000 3.702) 3.702 3.596 ( 0.000 0.000 1.068) 1.068 3.596 ( -0.000 -0.000 1.068) 1.068 3.771 ( 0.000 -0.000 -0.010) 0.010 3.771 ( -0.000 0.000 -0.010) 0.010 3.775 ( 0.000 -0.000 -14.974) 14.974 6.345 ( -0.000 0.000 4.165) 4.165 10.125 ( -0.000 0.000 0.003) 0.003======================= Grid point 230 (74/116) =======================q-point: ( 0.30 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.549 ( 13.566 7.832 7.637) 17.427 0.701 ( 19.825 11.446 6.554) 23.811 1.066 ( 5.186 2.994 -5.518) 8.143 1.113 ( 8.501 4.908 28.897) 30.518 1.199 ( 13.225 7.636 -2.631) 15.496 2.105 ( -8.220 -4.746 0.464) 9.503 2.162 ( -6.844 -3.951 3.868) 8.798 2.802 ( -3.015 -1.741 2.868) 4.511 2.856 ( 0.094 0.054 0.455) 0.468 3.140 ( -4.218 -2.435 -6.435) 8.071 3.164 ( -0.718 -0.415 -5.223) 5.289 3.371 ( -2.702 -1.560 -0.769) 3.213 3.398 ( -2.707 -1.563 4.131) 5.180 3.408 ( 0.733 0.423 -1.380) 1.619 3.505 ( -0.520 -0.300 1.773) 1.872 3.656 ( 2.919 1.685 0.720) 3.447 3.759 ( 0.100 0.058 -3.047) 3.050 3.804 ( 2.559 1.478 -0.022) 2.955 3.975 ( 9.987 5.766 -11.520) 16.300 6.318 ( -2.900 -1.674 3.957) 5.183 10.012 ( -6.994 -4.038 5.866) 9.982======================= Grid point 231 (75/116) =======================q-point: ( 0.40 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.899 ( 13.944 8.051 3.416) 16.459 1.064 ( 8.618 4.976 12.705) 16.138 1.223 ( 9.158 5.288 -3.752) 11.221 1.465 ( 12.157 7.019 10.010) 17.241 1.602 ( 19.709 11.379 3.687) 23.055 1.903 ( -7.803 -4.505 1.184) 9.088 2.069 ( -1.191 -0.687 -0.671) 1.530 2.709 ( -5.938 -3.428 4.068) 7.973 2.787 ( -5.207 -3.006 -1.087) 6.110 2.989 ( -5.897 -3.405 -6.876) 9.677 3.136 ( -1.981 -1.143 -2.232) 3.196 3.250 ( -2.845 -1.643 -4.292) 5.406 3.364 ( -1.619 -0.935 4.355) 4.739 3.423 ( -1.716 -0.991 0.895) 2.174 3.525 ( 0.992 0.573 -0.405) 1.215 3.725 ( 2.788 1.610 -0.793) 3.316 3.792 ( 3.626 2.094 -3.767) 5.632 3.869 ( 2.693 1.555 0.535) 3.156 4.093 ( 3.630 2.096 -6.157) 7.448 6.261 ( -2.744 -1.584 2.492) 4.031 9.893 ( -5.095 -2.941 5.770) 8.240======================= Grid point 232 (76/116) =======================q-point: ( 0.50 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( 12.301 7.102 0.599) 14.216 1.250 ( 3.618 2.089 12.525) 13.203 1.436 ( 9.260 5.346 -1.553) 10.805 1.631 ( -1.508 -0.871 5.025) 5.318 1.730 ( -3.780 -2.183 2.687) 5.126 2.106 ( 16.378 9.456 2.161) 19.034 2.161 ( 11.688 6.748 -5.576) 14.602 2.558 ( -8.133 -4.695 4.277) 10.319 2.649 ( -5.389 -3.111 -1.939) 6.517 2.838 ( -4.493 -2.594 -6.215) 8.096 3.028 ( -5.453 -3.148 -1.608) 6.499 3.204 ( -1.939 -1.120 -1.057) 2.476 3.350 ( -1.089 -0.629 4.451) 4.625 3.385 ( -0.278 -0.161 0.592) 0.673 3.540 ( 0.181 0.104 -1.053) 1.073 3.776 ( 2.037 1.176 -2.417) 3.373 3.846 ( 1.861 1.074 -6.495) 6.841 3.927 ( 1.855 1.071 1.391) 2.554 4.132 ( 1.313 0.758 -0.487) 1.592 6.215 ( -1.794 -1.036 1.605) 2.621 9.809 ( -3.762 -2.172 3.904) 5.840======================= Grid point 233 (77/116) =======================q-point: ( 0.60 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.330 ( -0.808 -0.466 11.778) 11.815 1.465 ( 8.410 4.855 -0.290) 9.715 1.577 ( -1.966 -1.135 1.465) 2.702 1.620 ( 6.644 3.836 -1.135) 7.755 1.642 ( -4.109 -2.372 -1.085) 4.867 2.377 ( -8.064 -4.656 3.717) 10.026 2.392 ( 9.724 5.614 1.245) 11.297 2.471 ( 10.797 6.233 -3.945) 13.076 2.549 ( -1.770 -1.022 -1.220) 2.380 2.743 ( -1.732 -1.000 -4.758) 5.161 2.896 ( -4.906 -2.833 -2.800) 6.319 3.149 ( -2.268 -1.310 3.531) 4.396 3.345 ( -0.835 -0.482 4.635) 4.734 3.424 ( 2.235 1.290 0.267) 2.595 3.505 ( -2.190 -1.264 -3.609) 4.407 3.801 ( 1.078 0.622 -3.473) 3.689 3.843 ( 0.813 0.469 -6.536) 6.603 3.966 ( 0.920 0.531 1.953) 2.224 4.156 ( 0.357 0.206 2.220) 2.258 6.191 ( -0.709 -0.409 1.405) 1.626 9.746 ( -2.547 -1.471 2.439) 3.821======================= Grid point 234 (78/116) =======================q-point: (-0.30 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -6.579 -3.798 11.007) 13.374 1.561 ( -0.710 -0.410 -0.165) 0.836 1.561 ( -0.867 -0.501 -0.286) 1.042 1.575 ( 0.680 0.393 -2.229) 2.363 1.730 ( 2.367 1.367 -1.649) 3.192 2.250 ( -2.645 -1.527 3.301) 4.497 2.473 ( 0.361 0.209 -2.734) 2.766 2.555 ( -2.168 -1.252 1.237) 2.793 2.672 ( 7.396 4.270 2.247) 8.831 2.728 ( 1.830 1.056 -3.714) 4.273 2.784 ( -3.264 -1.885 -5.158) 6.388 3.141 ( -0.295 -0.170 5.751) 5.761 3.345 ( -0.629 -0.363 4.893) 4.946 3.360 ( -3.502 -2.022 -8.331) 9.261 3.531 ( 2.707 1.563 1.346) 3.403 3.801 ( 0.084 0.049 -3.858) 3.860 3.856 ( 2.086 1.205 -5.623) 6.117 3.984 ( 0.038 0.022 2.059) 2.059 4.168 ( 0.051 0.030 2.930) 2.931 6.190 ( 0.122 0.070 1.186) 1.194 9.710 ( -1.224 -0.707 1.748) 2.248======================= Grid point 235 (79/116) =======================q-point: (-0.20 0.20 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.132 ( -9.412 -5.434 10.972) 15.443 1.444 ( -8.591 -4.960 -0.567) 9.936 1.561 ( 0.983 0.568 0.682) 1.324 1.613 ( 2.454 1.417 -1.934) 3.431 1.683 ( -5.455 -3.150 -0.156) 6.301 2.305 ( 5.569 3.215 1.872) 6.697 2.377 ( -9.778 -5.645 1.084) 11.342 2.517 ( -3.506 -2.024 -2.499) 4.757 2.582 ( -5.443 -3.143 -2.181) 6.653 2.795 ( 4.797 2.770 -3.398) 6.499 2.885 ( 7.274 4.200 0.344) 8.406 3.156 ( 0.569 0.329 2.752) 2.829 3.317 ( 1.816 1.048 -4.758) 5.200 3.353 ( -0.354 -0.205 5.236) 5.252 3.571 ( 0.402 0.232 0.557) 0.725 3.777 ( -0.937 -0.541 -3.744) 3.897 3.875 ( 0.945 0.545 -6.270) 6.365 3.982 ( -0.911 -0.526 1.822) 2.104 4.195 ( 1.424 0.822 3.170) 3.571 6.203 ( 0.647 0.373 0.545) 0.924 9.703 ( 0.082 0.048 1.991) 1.993======================= Grid point 240 (80/116) =======================q-point: ( 0.30 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.548 ( -0.000 14.286 6.816) 15.828 0.734 ( -0.000 21.824 6.412) 22.746 1.092 ( -0.000 7.829 -5.041) 9.312 1.135 ( -0.000 13.488 -2.501) 13.718 1.236 ( -0.000 9.812 27.241) 28.955 2.106 ( 0.000 -9.305 0.460) 9.316 2.181 ( 0.000 -7.499 3.377) 8.225 2.794 ( 0.000 -4.115 2.809) 4.983 2.913 ( -0.000 5.023 1.333) 5.197 3.088 ( 0.000 -9.859 -4.452) 10.817 3.105 ( 0.000 -5.410 -5.002) 7.368 3.253 ( 0.000 -4.802 -1.078) 4.922 3.431 ( -0.000 3.288 -1.298) 3.535 3.493 ( 0.000 -0.451 3.154) 3.186 3.556 ( 0.000 -2.309 -0.667) 2.403 3.602 ( -0.000 1.277 0.197) 1.292 3.770 ( -0.000 1.197 -0.068) 1.199 3.819 ( -0.000 3.884 0.120) 3.886 3.931 ( -0.000 13.390 -13.056) 18.702 6.335 ( 0.000 -3.396 4.130) 5.347 10.032 ( 0.000 -7.107 4.429) 8.374======================= Grid point 241 (81/116) =======================q-point: ( 0.40 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.818 ( 9.266 13.186 3.851) 16.570 1.024 ( 7.481 12.509 5.386) 15.539 1.187 ( 3.182 10.855 -3.002) 11.704 1.405 ( 10.603 12.470 5.133) 17.154 1.513 ( 7.731 16.592 13.948) 23.013 1.962 ( -5.018 -8.609 0.929) 10.008 2.090 ( -2.912 -4.097 1.208) 5.169 2.737 ( -2.239 -5.850 3.208) 7.037 2.894 ( -6.291 -0.768 2.241) 6.722 2.947 ( -1.816 -8.106 -6.439) 10.511 3.059 ( 3.316 -5.966 -4.896) 8.400 3.268 ( 4.980 -3.242 -1.516) 6.133 3.362 ( -8.580 1.340 -1.663) 8.842 3.488 ( -0.096 -2.714 0.626) 2.787 3.521 ( -0.615 2.230 1.797) 2.929 3.687 ( 4.281 1.505 -0.479) 4.563 3.768 ( -0.499 2.265 -1.681) 2.864 3.867 ( 1.105 3.789 0.690) 4.007 4.043 ( 3.248 6.774 -8.842) 11.602 6.294 ( -1.989 -3.024 3.170) 4.811 9.949 ( -3.262 -5.328 4.899) 7.939======================= Grid point 242 (82/116) =======================q-point: ( 0.50 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.117 ( 9.505 11.023 0.581) 14.567 1.252 ( 5.068 6.147 6.950) 10.572 1.377 ( 6.131 10.639 -0.754) 12.302 1.675 ( 2.537 3.949 11.459) 12.383 1.780 ( -3.192 -2.888 2.100) 4.790 1.943 ( 13.478 14.028 0.495) 19.460 2.067 ( 3.861 3.708 -3.227) 6.250 2.629 ( -3.731 -6.126 2.234) 7.513 2.723 ( -7.586 -6.741 -0.119) 10.149 2.821 ( -3.907 -3.518 -4.350) 6.824 3.050 ( 3.224 -5.328 -4.139) 7.478 3.210 ( -7.971 -0.866 0.225) 8.021 3.317 ( 4.134 -1.874 -1.473) 4.772 3.460 ( -0.180 -2.922 -0.350) 2.948 3.528 ( -2.932 3.646 2.730) 5.417 3.746 ( 2.117 -0.053 -0.888) 2.296 3.801 ( 1.846 1.959 -3.410) 4.345 3.933 ( 1.481 3.419 0.686) 3.789 4.106 ( 1.929 2.262 -3.810) 4.833 6.242 ( -1.949 -1.898 2.018) 3.388 9.860 ( -3.467 -3.654 3.761) 6.287======================= Grid point 243 (83/116) =======================q-point: ( 0.60 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.352 ( 5.193 4.280 0.633) 6.759 1.395 ( 4.024 5.529 6.327) 9.316 1.574 ( 4.122 6.935 0.954) 8.124 1.658 ( -3.393 2.137 2.525) 4.739 1.710 ( -4.467 -0.569 1.712) 4.818 2.281 ( 10.183 7.933 0.419) 12.915 2.308 ( 12.517 8.053 -1.976) 15.014 2.512 ( -6.401 -2.268 3.247) 7.527 2.530 ( -3.460 -7.093 -2.696) 8.339 2.715 ( -2.002 -3.566 -3.058) 5.107 3.001 ( -5.332 0.890 -4.220) 6.858 3.097 ( 0.187 -6.378 1.657) 6.592 3.376 ( 5.012 -1.806 0.523) 5.353 3.418 ( -1.497 -2.157 -0.405) 2.656 3.518 ( -3.989 4.249 2.348) 6.283 3.747 ( 0.792 -3.073 -3.847) 4.987 3.839 ( 1.197 3.047 -2.527) 4.136 3.978 ( 0.185 2.241 0.156) 2.254 4.141 ( 1.656 -0.078 0.092) 1.660 6.207 ( -1.099 -0.871 1.406) 1.985 9.784 ( -2.826 -2.461 2.445) 4.475======================= Grid point 244 (84/116) =======================q-point: ( 0.70 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.393 ( -2.859 -1.306 8.577) 9.135 1.505 ( 1.784 -0.380 0.443) 1.877 1.581 ( -2.241 -1.191 -1.158) 2.789 1.664 ( -2.950 7.445 1.635) 8.173 1.754 ( 1.087 9.085 -2.127) 9.394 2.320 ( -5.441 -3.010 1.716) 6.451 2.436 ( 0.979 -2.893 -1.971) 3.634 2.502 ( 4.524 -3.050 2.252) 5.903 2.585 ( 7.621 7.448 -0.520) 10.668 2.684 ( 2.236 -0.749 -1.241) 2.665 2.873 ( -7.813 1.303 -3.505) 8.661 3.093 ( 4.031 -3.860 1.066) 5.682 3.341 ( -1.668 -5.130 -4.856) 7.258 3.459 ( 4.349 -0.699 1.505) 4.654 3.491 ( -6.290 6.112 4.633) 9.919 3.714 ( 2.542 -4.241 -4.780) 6.878 3.880 ( -0.083 4.299 -2.082) 4.778 3.993 ( 0.006 0.462 0.274) 0.537 4.161 ( 1.006 -0.958 1.221) 1.849 6.195 ( -0.244 -0.264 1.029) 1.090 9.732 ( -1.709 -1.462 1.752) 2.851======================= Grid point 245 (85/116) =======================q-point: (-0.20 0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( -8.624 -4.053 11.016) 14.566 1.514 ( 0.876 -0.988 -3.569) 3.806 1.567 ( -0.216 0.798 1.318) 1.556 1.624 ( -7.453 3.037 1.129) 8.127 1.806 ( -4.942 6.224 -1.589) 8.104 2.274 ( 1.519 1.500 1.983) 2.914 2.424 ( 0.984 -3.062 -1.914) 3.742 2.501 ( -0.729 -3.475 1.959) 4.055 2.657 ( -5.866 -4.860 -3.300) 8.302 2.704 ( 2.315 -0.594 0.516) 2.446 2.850 ( 4.381 7.424 0.182) 8.622 3.136 ( 2.101 -1.387 -0.070) 2.518 3.261 ( 1.347 -1.487 -6.794) 7.084 3.463 ( -5.486 5.298 6.795) 10.215 3.512 ( 3.252 -3.363 0.490) 4.704 3.718 ( 3.342 -2.884 -4.301) 6.162 3.901 ( -1.715 4.482 -2.693) 5.503 3.991 ( -0.093 -0.913 0.052) 0.919 4.177 ( 1.569 -0.672 1.578) 2.325 6.197 ( 0.360 -0.056 0.464) 0.590 9.710 ( -0.322 -0.630 1.907) 2.034======================= Grid point 251 (86/116) =======================q-point: ( 0.40 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.890 ( -0.000 15.214 2.753) 15.461 1.117 ( -0.000 12.461 4.195) 13.148 1.258 ( -0.000 11.267 -3.790) 11.887 1.479 ( -0.000 15.870 7.633) 17.611 1.689 ( -0.000 19.354 11.427) 22.476 1.911 ( 0.000 -9.663 0.695) 9.688 2.079 ( 0.000 -3.179 -0.043) 3.179 2.710 ( 0.000 -6.691 4.494) 8.060 2.819 ( 0.000 -11.783 -3.324) 12.243 2.933 ( 0.000 -7.228 -5.218) 8.914 2.993 ( -0.000 0.946 0.334) 1.003 3.190 ( 0.000 -0.777 -2.353) 2.478 3.473 ( -0.000 2.092 -2.721) 3.432 3.495 ( 0.000 -3.125 1.267) 3.372 3.497 ( 0.000 -0.646 1.330) 1.478 3.635 ( -0.000 1.649 0.371) 1.691 3.789 ( -0.000 0.250 -0.795) 0.833 3.904 ( -0.000 3.992 -0.054) 3.992 4.061 ( -0.000 7.649 -8.101) 11.142 6.288 ( 0.000 -3.437 2.632) 4.329 9.936 ( 0.000 -5.673 3.963) 6.920======================= Grid point 252 (87/116) =======================q-point: ( 0.50 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.106 ( 5.790 13.119 0.758) 14.360 1.268 ( 3.212 8.823 3.116) 9.893 1.404 ( 4.077 11.305 -1.080) 12.066 1.697 ( 4.340 6.525 11.986) 14.320 1.796 ( -2.453 -7.010 1.192) 7.522 1.959 ( 4.426 18.425 1.606) 19.018 2.067 ( 0.470 5.617 -2.552) 6.188 2.625 ( -2.968 -7.774 3.458) 9.011 2.681 ( -1.631 -10.011 -2.612) 10.474 2.877 ( 2.840 -7.254 -3.847) 8.688 2.942 ( -4.524 0.144 -0.423) 4.546 3.196 ( 2.844 -3.246 -1.462) 4.556 3.373 ( -8.735 -0.018 -0.113) 8.736 3.443 ( -1.238 -0.759 -1.162) 1.860 3.565 ( 3.784 1.136 1.229) 4.138 3.697 ( 2.592 -0.654 0.653) 2.752 3.793 ( 1.005 1.418 -1.976) 2.632 3.942 ( 0.659 2.736 0.606) 2.879 4.104 ( 0.239 4.380 -4.983) 6.639 6.254 ( -1.095 -2.540 1.693) 3.243 9.877 ( -1.834 -4.581 2.866) 5.706======================= Grid point 253 (88/116) =======================q-point: ( 0.60 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.316 ( 4.883 7.985 -1.288) 9.448 1.415 ( 3.076 5.789 3.604) 7.481 1.592 ( 4.008 8.280 2.221) 9.464 1.723 ( -1.040 -0.486 0.870) 1.441 1.765 ( -0.615 -0.976 4.266) 4.419 2.199 ( 7.449 11.746 -2.547) 14.140 2.259 ( 5.850 13.024 1.438) 14.349 2.483 ( -3.447 -9.010 -0.156) 9.648 2.560 ( -2.052 -5.225 -0.803) 5.671 2.784 ( -6.217 -2.763 0.893) 6.861 2.914 ( 3.478 -2.783 -3.931) 5.941 3.205 ( -5.725 -1.989 2.749) 6.655 3.217 ( 1.531 -5.631 -2.475) 6.339 3.424 ( -0.268 0.855 -1.682) 1.906 3.620 ( -0.424 1.616 1.094) 1.997 3.711 ( 0.627 -0.999 0.971) 1.528 3.826 ( 1.392 2.020 -2.079) 3.215 3.985 ( 1.337 0.980 0.366) 1.698 4.122 ( 0.218 1.532 -1.924) 2.469 6.219 ( -1.002 -1.351 1.009) 1.961 9.809 ( -2.254 -3.283 1.717) 4.336======================= Grid point 254 (89/116) =======================q-point: ( 0.70 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.405 ( 1.335 1.202 -0.336) 1.828 1.517 ( 1.024 2.481 4.442) 5.190 1.609 ( -3.476 -2.952 0.533) 4.592 1.776 ( 1.807 8.689 1.208) 8.956 1.842 ( 0.562 10.176 -0.834) 10.225 2.329 ( -0.102 -3.909 -0.334) 3.924 2.362 ( 0.476 -6.044 -1.997) 6.383 2.448 ( 2.821 4.707 2.456) 6.012 2.561 ( 3.961 4.205 -1.028) 5.867 2.676 ( -2.952 1.112 2.385) 3.955 2.959 ( 5.131 -0.177 -4.361) 6.736 3.035 ( -8.992 -1.693 0.373) 9.158 3.221 ( 4.409 -8.508 -1.102) 9.646 3.438 ( 0.229 2.064 -0.532) 2.144 3.605 ( 0.654 -2.916 -1.093) 3.182 3.696 ( -5.047 4.044 3.089) 7.167 3.879 ( 3.151 1.470 -1.435) 3.761 3.997 ( -0.266 -0.040 -0.995) 1.031 4.135 ( 0.884 -0.334 0.141) 0.956 6.200 ( -0.468 -0.590 0.614) 0.971 9.750 ( -1.760 -2.119 1.061) 2.952======================= Grid point 255 (90/116) =======================q-point: (-0.20 0.40 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 504Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.409 ( -3.845 -2.098 6.246) 7.629 1.474 ( -0.989 -1.711 -2.264) 3.005 1.591 ( -0.211 1.442 1.527) 2.111 1.838 ( -8.492 6.965 1.574) 11.095 1.926 ( -0.085 8.962 -2.093) 9.203 2.287 ( -0.547 -0.876 0.342) 1.088 2.328 ( 3.108 -4.646 -2.008) 5.940 2.459 ( 0.612 -2.546 2.629) 3.711 2.615 ( 2.290 -4.259 0.271) 4.843 2.763 ( -2.215 4.505 1.730) 5.310 2.884 ( -2.438 2.758 0.255) 3.690 3.061 ( 5.655 2.105 -3.447) 6.949 3.185 ( 1.316 -6.083 -3.743) 7.263 3.449 ( 0.461 -0.253 -1.143) 1.258 3.607 ( 3.300 -3.283 -1.681) 4.949 3.654 ( -6.119 4.708 6.089) 9.832 3.939 ( 2.442 1.019 -1.413) 3.000 3.977 ( -1.214 0.303 -1.954) 2.320 4.147 ( 1.144 -0.986 0.647) 1.643 6.193 ( 0.013 -0.363 0.243) 0.437 9.715 ( -0.683 -1.204 1.150) 1.800======================= Grid point 262 (91/116) =======================q-point: ( 0.50 0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( -0.000 13.571 0.938) 13.603 1.337 ( -0.000 7.356 2.288) 7.703 1.464 ( -0.000 10.532 -2.363) 10.794 1.716 ( 0.000 -6.058 2.444) 6.532 1.770 ( 0.000 -1.698 8.432) 8.601 2.095 ( -0.000 14.934 -3.980) 15.455 2.167 ( -0.000 16.510 0.623) 16.522 2.591 ( 0.000 -8.567 4.690) 9.766 2.595 ( 0.000 -8.041 -1.223) 8.134 2.759 ( 0.000 -5.771 -4.161) 7.114 2.942 ( 0.000 -5.167 -0.238) 5.172 3.185 ( -0.000 0.496 0.128) 0.512 3.450 ( 0.000 -3.465 3.295) 4.781 3.485 ( 0.000 -0.545 -1.570) 1.662 3.485 ( -0.000 1.737 -3.714) 4.100 3.674 ( -0.000 1.350 1.934) 2.358 3.770 ( 0.000 -0.883 -1.079) 1.394 3.970 ( -0.000 2.652 -0.541) 2.707 4.132 ( -0.000 3.553 -2.887) 4.578 6.243 ( 0.000 -2.272 0.981) 2.475 9.855 ( 0.000 -4.388 1.677) 4.698======================= Grid point 263 (92/116) =======================q-point: ( 0.60 0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.342 ( 1.361 8.919 -0.197) 9.025 1.437 ( 2.629 6.574 1.642) 7.268 1.600 ( 4.313 7.321 0.268) 8.502 1.678 ( 3.135 -3.004 -1.395) 4.561 1.752 ( -0.219 -5.082 3.205) 6.012 2.257 ( 1.564 14.534 -0.432) 14.624 2.345 ( 1.215 13.983 -1.674) 14.135 2.473 ( -3.955 -6.612 2.304) 8.042 2.533 ( -0.403 -4.838 0.699) 4.905 2.710 ( 2.136 -5.683 -3.117) 6.824 2.914 ( 1.697 -3.634 1.740) 4.372 3.128 ( -4.216 -2.199 -0.709) 4.808 3.348 ( -6.173 -3.933 3.576) 8.146 3.444 ( -2.436 2.539 -3.837) 5.206 3.581 ( 6.565 0.469 -1.600) 6.773 3.677 ( -0.578 -1.995 1.991) 2.877 3.811 ( 3.441 1.662 -0.244) 3.829 3.984 ( -0.426 1.196 0.081) 1.272 4.145 ( -0.841 1.934 -1.258) 2.456 6.221 ( -0.488 -1.412 0.402) 1.547 9.808 ( -1.109 -3.466 0.568) 3.683======================= Grid point 264 (93/116) =======================q-point: ( 0.70 0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.402 ( 0.372 1.813 -0.074) 1.852 1.536 ( 1.507 4.112 0.873) 4.466 1.624 ( -2.568 -5.435 -1.351) 6.161 1.774 ( 7.047 6.061 1.329) 9.390 1.847 ( 8.063 5.282 -1.337) 9.732 2.328 ( -2.794 -2.906 -0.105) 4.033 2.342 ( -4.262 -1.781 1.414) 4.830 2.474 ( 0.954 5.568 -1.684) 5.895 2.546 ( 1.632 4.606 1.330) 5.064 2.704 ( 2.673 -0.826 -2.283) 3.611 2.922 ( -0.503 2.955 1.697) 3.444 3.045 ( 1.400 -7.962 -1.274) 8.184 3.201 ( -7.899 -1.544 2.474) 8.420 3.439 ( 0.749 0.853 -0.714) 1.341 3.595 ( -2.952 -1.496 0.313) 3.324 3.730 ( 6.438 -0.292 -1.909) 6.721 3.865 ( -0.692 3.125 0.579) 3.252 3.986 ( 0.475 -0.952 1.082) 1.518 4.138 ( -0.887 0.824 -0.510) 1.314 6.203 ( -0.439 -0.691 0.109) 0.825 9.757 ( -1.333 -2.363 -0.062) 2.714======================= Grid point 265 (94/116) =======================q-point: ( 0.80 0.50 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.427 ( 0.945 1.637 -0.000) 1.891 1.490 ( -3.601 -6.238 -0.000) 7.203 1.604 ( 0.957 1.658 -0.000) 1.914 1.965 ( 4.700 8.140 -0.000) 9.399 1.999 ( 2.126 3.683 -0.000) 4.253 2.216 ( -3.606 -6.246 -0.000) 7.212 2.293 ( 1.177 2.039 -0.000) 2.355 2.499 ( -0.871 -1.509 -0.000) 1.742 2.527 ( -2.296 -3.976 -0.000) 4.591 2.825 ( 4.926 8.532 -0.000) 9.852 2.957 ( -3.551 -6.150 -0.000) 7.101 2.991 ( 2.261 3.916 -0.000) 4.522 3.103 ( -0.813 -1.409 -0.000) 1.627 3.464 ( 0.157 0.271 -0.000) 0.313 3.537 ( -0.482 -0.835 -0.000) 0.964 3.785 ( -0.524 -0.908 -0.000) 1.048 3.875 ( 0.632 1.094 -0.000) 1.263 3.994 ( 0.492 0.852 -0.000) 0.984 4.131 ( -0.126 -0.219 -0.000) 0.252 6.192 ( -0.241 -0.417 -0.000) 0.482 9.717 ( -0.825 -1.430 -0.000) 1.651======================= Grid point 274 (95/116) =======================q-point: ( 0.60 0.60 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( -0.000 10.093 0.894) 10.132 1.459 ( -0.000 3.829 -0.256) 3.838 1.596 ( 0.000 -4.139 0.229) 4.145 1.623 ( -0.000 6.091 -1.179) 6.204 1.690 ( 0.000 -7.546 -2.734) 8.026 2.397 ( -0.000 13.393 1.893) 13.527 2.433 ( 0.000 -8.280 -0.061) 8.280 2.438 ( -0.000 3.866 -2.495) 4.602 2.534 ( -0.000 7.404 0.255) 7.408 2.663 ( 0.000 -2.196 1.006) 2.416 2.819 ( 0.000 -6.936 1.858) 7.181 3.189 ( 0.000 -0.359 0.897) 0.967 3.377 ( 0.000 -6.426 3.337) 7.241 3.452 ( 0.000 -0.622 -3.969) 4.018 3.504 ( -0.000 3.004 -3.436) 4.564 3.717 ( -0.000 0.886 3.392) 3.505 3.761 ( -0.000 0.371 1.265) 1.318 4.002 ( -0.000 1.235 -1.093) 1.649 4.167 ( -0.000 1.134 0.059) 1.135 6.213 ( 0.000 -0.985 -0.097) 0.990 9.784 ( 0.000 -2.947 -0.540) 2.996======================= Grid point 275 (96/116) =======================q-point: ( 0.70 0.60 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.437 ( -2.196 1.743 -0.264) 2.816 1.548 ( 0.380 0.869 -4.166) 4.273 1.574 ( -0.126 -5.648 -1.530) 5.853 1.678 ( 8.434 1.547 -0.607) 8.596 1.736 ( 6.729 3.982 0.693) 7.850 2.330 ( -1.713 -4.937 -0.112) 5.227 2.419 ( -3.100 -0.892 1.037) 3.388 2.534 ( -3.121 2.312 -3.234) 5.054 2.577 ( 1.607 8.802 1.182) 9.025 2.675 ( 0.685 4.069 0.136) 4.129 2.832 ( 6.101 -5.593 3.155) 8.858 3.110 ( -7.393 1.430 -1.434) 7.665 3.275 ( -2.795 -5.973 5.954) 8.885 3.479 ( -3.684 2.749 -1.979) 5.005 3.549 ( 8.899 -1.410 -5.038) 10.323 3.670 ( -4.214 0.031 3.049) 5.202 3.856 ( 4.836 1.764 2.054) 5.543 3.996 ( -1.210 0.175 -0.176) 1.235 4.166 ( -1.163 0.720 0.038) 1.368 6.202 ( -0.238 -0.460 -0.316) 0.607 9.749 ( -0.645 -2.056 -1.187) 2.460======================= Grid point 287 (97/116) =======================q-point: (-0.30 -0.30 0.20)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.416 ( 0.000 -7.468 -10.940) 13.246 1.551 ( -0.000 0.249 1.648) 1.667 1.559 ( 0.000 -0.865 0.186) 0.885 1.564 ( 0.000 -0.328 -0.919) 0.976 1.712 ( -0.000 2.644 1.500) 3.040 2.289 ( 0.000 -3.180 -3.483) 4.717 2.444 ( -0.000 0.361 2.224) 2.253 2.572 ( 0.000 -1.117 -1.666) 2.006 2.685 ( -0.000 2.280 3.731) 4.372 2.703 ( -0.000 8.461 -3.164) 9.033 2.721 ( 0.000 -4.051 5.615) 6.924 3.202 ( -0.000 1.625 -3.957) 4.278 3.263 ( 0.000 -6.031 7.652) 9.744 3.404 ( 0.000 -0.638 -5.213) 5.252 3.547 ( -0.000 2.607 -1.590) 3.053 3.756 ( 0.000 0.120 4.004) 4.006 3.804 ( -0.000 1.728 3.806) 4.180 4.005 ( -0.000 0.041 -1.571) 1.571 4.184 ( -0.000 0.727 -0.218) 0.759 6.200 ( -0.000 -0.053 -0.538) 0.541 9.731 ( 0.000 -1.355 -1.889) 2.325======================= Grid point 344 (98/116) =======================q-point: ( 0.30 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 110Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.430 ( -0.000 0.000 11.743) 11.743 0.430 ( -0.000 0.000 11.743) 11.743 0.969 ( 0.000 -0.000 -6.842) 6.842 0.969 ( 0.000 -0.000 -6.842) 6.842 1.270 ( -0.000 0.000 29.450) 29.450 2.215 ( 0.000 -0.000 -0.296) 0.296 2.297 ( -0.000 0.000 1.718) 1.718 2.850 ( -0.000 0.000 2.454) 2.454 2.850 ( -0.000 0.000 2.454) 2.454 3.150 ( 0.000 -0.000 -4.735) 4.735 3.150 ( 0.000 -0.000 -4.735) 4.735 3.321 ( -0.000 0.000 0.573) 0.573 3.483 ( 0.000 0.000 2.209) 2.209 3.483 ( -0.000 0.000 2.209) 2.209 3.587 ( 0.000 -0.000 -17.613) 17.613 3.611 ( 0.000 0.000 1.405) 1.405 3.611 ( -0.000 0.000 1.405) 1.405 3.770 ( 0.000 -0.000 -0.059) 0.059 3.770 ( 0.000 -0.000 -0.059) 0.059 6.393 ( -0.000 0.000 4.132) 4.132 10.125 ( 0.000 -0.000 -0.039) 0.039======================= Grid point 345 (99/116) =======================q-point: ( 0.40 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.637 ( 10.970 6.333 7.540) 14.741 0.760 ( 18.683 10.787 4.403) 22.018 1.001 ( 6.062 3.500 -5.773) 9.073 1.158 ( 15.412 8.898 -3.874) 18.214 1.423 ( 4.567 2.637 23.890) 24.465 2.110 ( -7.738 -4.468 0.347) 8.942 2.201 ( -6.967 -4.022 3.481) 8.765 2.836 ( -2.461 -1.421 3.016) 4.144 2.867 ( -0.919 -0.531 1.552) 1.880 3.072 ( -4.847 -2.799 -5.408) 7.783 3.109 ( -0.704 -0.406 -4.474) 4.548 3.340 ( -5.385 -3.109 -7.539) 9.773 3.381 ( 3.166 1.828 -0.186) 3.661 3.441 ( -2.182 -1.260 3.427) 4.253 3.528 ( -1.026 -0.592 1.915) 2.252 3.660 ( 2.281 1.317 -0.098) 2.635 3.714 ( 2.093 1.208 -4.301) 4.933 3.805 ( 2.743 1.584 0.307) 3.182 3.881 ( 8.764 5.060 -5.172) 11.364 6.364 ( -3.293 -1.901 3.805) 5.379 10.056 ( -5.026 -2.902 2.482) 6.312======================= Grid point 346 (100/116) =======================q-point: ( 0.50 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.932 ( 12.200 7.044 2.183) 14.255 1.139 ( 11.549 6.668 2.236) 13.522 1.188 ( 10.381 5.993 -1.999) 12.152 1.577 ( 17.198 9.929 4.891) 20.452 1.672 ( 11.115 6.417 11.138) 16.994 1.915 ( -7.723 -4.459 0.964) 8.970 2.064 ( -4.184 -2.416 0.050) 4.831 2.759 ( -5.498 -3.174 4.620) 7.851 2.773 ( -6.117 -3.531 -1.321) 7.185 2.912 ( -6.145 -3.548 -6.713) 9.768 3.106 ( -0.533 -0.308 -2.960) 3.023 3.201 ( -2.872 -1.658 -4.754) 5.796 3.413 ( -1.429 -0.825 4.236) 4.545 3.420 ( -0.442 -0.255 -0.487) 0.705 3.526 ( 0.227 0.131 0.255) 0.366 3.709 ( 2.139 1.235 -1.971) 3.160 3.758 ( 2.606 1.505 -2.072) 3.654 3.879 ( 2.992 1.728 1.048) 3.610 4.032 ( 5.614 3.241 -4.418) 7.844 6.293 ( -3.416 -1.972 2.707) 4.784 9.944 ( -5.160 -2.979 3.289) 6.806======================= Grid point 347 (101/116) =======================q-point: ( 0.60 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.216 ( 11.646 6.724 -0.411) 13.453 1.336 ( 5.235 3.023 3.504) 6.987 1.428 ( 9.622 5.556 0.228) 11.113 1.696 ( -5.857 -3.381 4.085) 7.901 1.782 ( -4.853 -2.802 7.401) 9.283 2.085 ( 17.389 10.039 -5.189) 20.739 2.141 ( 11.730 6.772 1.962) 13.686 2.606 ( -8.629 -4.982 3.877) 10.692 2.623 ( -5.417 -3.128 -2.545) 6.753 2.770 ( -3.730 -2.154 -5.541) 7.018 2.998 ( -5.502 -3.176 -3.569) 7.287 3.193 ( 0.368 0.212 -0.865) 0.964 3.402 ( -0.994 -0.574 4.681) 4.820 3.403 ( -0.104 -0.060 2.665) 2.668 3.520 ( -0.913 -0.527 -2.421) 2.640 3.743 ( 1.607 0.928 -3.274) 3.764 3.788 ( 0.764 0.441 -3.615) 3.721 3.944 ( 2.088 1.206 1.558) 2.871 4.123 ( 3.082 1.779 -1.040) 3.708 6.235 ( -2.121 -1.225 1.665) 2.962 9.845 ( -4.173 -2.409 2.436) 5.399======================= Grid point 348 (102/116) =======================q-point: ( 0.70 0.30 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( 1.535 0.886 5.495) 5.773 1.458 ( 8.607 4.969 -0.865) 9.976 1.594 ( -2.969 -1.714 0.958) 3.559 1.615 ( 5.977 3.451 0.161) 6.904 1.647 ( -6.926 -3.999 2.895) 8.505 2.408 ( 9.225 5.326 1.566) 10.766 2.415 ( -8.017 -4.628 2.804) 9.672 2.431 ( 9.946 5.743 -2.865) 11.837 2.538 ( 1.112 0.642 -0.596) 1.415 2.692 ( -1.349 -0.779 -3.884) 4.185 2.855 ( -5.431 -3.135 -3.973) 7.423 3.183 ( -0.707 -0.408 2.045) 2.202 3.400 ( -0.763 -0.440 4.987) 5.065 3.416 ( -3.381 -1.952 -2.680) 4.736 3.477 ( 1.502 0.867 0.306) 1.761 3.759 ( 0.901 0.520 -3.898) 4.035 3.788 ( 0.812 0.469 -3.500) 3.623 3.987 ( 1.024 0.591 1.703) 2.073 4.168 ( 1.041 0.601 0.170) 1.214 6.206 ( -0.826 -0.477 1.065) 1.430 9.771 ( -2.782 -1.606 1.784) 3.674======================= Grid point 355 (103/116) =======================q-point: ( 0.40 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.627 ( -0.000 11.172 6.956) 13.160 0.792 ( -0.000 19.162 3.968) 19.569 1.028 ( -0.000 8.920 -6.103) 10.808 1.101 ( -0.000 17.891 -2.463) 18.059 1.512 ( -0.000 5.624 19.801) 20.584 2.110 ( 0.000 -8.790 0.283) 8.795 2.218 ( 0.000 -7.761 3.534) 8.527 2.828 ( 0.000 -3.467 3.260) 4.759 2.925 ( -0.000 3.918 0.417) 3.940 3.049 ( 0.000 -8.737 -2.230) 9.018 3.053 ( 0.000 -5.760 -4.130) 7.088 3.223 ( 0.000 -4.971 -4.021) 6.394 3.415 ( -0.000 2.362 -1.490) 2.792 3.510 ( 0.000 -0.199 0.066) 0.210 3.548 ( 0.000 -1.323 -0.622) 1.462 3.614 ( -0.000 0.623 1.795) 1.900 3.744 ( -0.000 5.208 -4.925) 7.168 3.819 ( -0.000 3.921 -0.146) 3.924 3.837 ( -0.000 8.798 -2.937) 9.276 6.378 ( 0.000 -3.722 3.253) 4.943 10.065 ( 0.000 -5.187 1.772) 5.481======================= Grid point 356 (104/116) =======================q-point: ( 0.50 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.858 ( 8.085 11.253 2.977) 14.173 1.045 ( 7.373 13.035 -0.198) 14.977 1.159 ( 4.968 12.386 -1.715) 13.455 1.432 ( 13.047 18.472 1.124) 22.643 1.683 ( 3.932 9.410 12.667) 16.262 1.970 ( -4.889 -8.547 0.495) 9.858 2.106 ( -4.230 -6.423 1.628) 7.861 2.775 ( -3.076 -5.723 3.470) 7.366 2.876 ( -2.141 -7.440 -5.972) 9.777 2.924 ( -7.188 -0.557 3.051) 7.829 3.010 ( 3.719 -6.577 -3.919) 8.512 3.226 ( 2.944 -0.742 -4.660) 5.561 3.359 ( -4.969 -0.692 0.549) 5.047 3.494 ( -1.373 -2.686 0.499) 3.057 3.536 ( 0.463 2.317 0.666) 2.455 3.686 ( 3.574 1.674 0.204) 3.952 3.745 ( -0.675 2.762 -2.097) 3.533 3.876 ( 1.385 3.871 0.785) 4.185 3.965 ( 4.425 6.575 -4.700) 9.214 6.326 ( -2.222 -3.620 2.330) 4.844 9.988 ( -3.001 -5.000 2.214) 6.238======================= Grid point 357 (105/116) =======================q-point: ( 0.60 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.119 ( 8.652 10.082 -0.202) 13.287 1.285 ( 6.971 7.548 0.464) 10.284 1.381 ( 6.233 11.046 1.008) 12.723 1.785 ( -5.976 -3.924 2.575) 7.599 1.829 ( 5.519 3.591 10.688) 12.553 1.918 ( 8.553 10.671 -5.205) 14.633 2.049 ( 5.764 5.292 0.053) 7.825 2.645 ( -4.608 -6.457 0.660) 7.960 2.708 ( -5.018 -9.140 -3.010) 10.853 2.797 ( -7.266 0.543 0.946) 7.348 3.005 ( 3.155 -5.691 -4.066) 7.673 3.193 ( -5.599 1.550 -2.086) 6.173 3.329 ( 4.203 -4.310 2.860) 6.665 3.452 ( -0.022 -3.671 -1.025) 3.811 3.552 ( -2.839 4.499 1.645) 5.568 3.731 ( 0.650 0.472 -1.589) 1.780 3.775 ( 1.234 2.108 -1.112) 2.683 3.940 ( 1.352 3.025 0.605) 3.368 4.072 ( 3.877 2.732 -1.979) 5.139 6.262 ( -2.135 -2.337 1.310) 3.426 9.890 ( -3.538 -3.934 1.682) 5.551======================= Grid point 358 (106/116) =======================q-point: ( 0.70 0.40 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.345 ( 7.044 5.090 -0.693) 8.718 1.441 ( 4.071 5.520 1.304) 6.982 1.590 ( 4.329 8.474 1.666) 9.660 1.670 ( -4.362 0.723 0.192) 4.426 1.748 ( -6.460 -3.472 3.401) 8.084 2.265 ( 12.929 9.234 -1.777) 15.987 2.318 ( 10.338 7.933 2.485) 13.265 2.500 ( -3.271 -7.218 -2.579) 8.334 2.537 ( -5.262 -2.908 0.725) 6.056 2.692 ( -3.831 -1.622 -0.353) 4.176 2.951 ( -4.487 0.138 -4.332) 6.239 3.116 ( 0.303 -5.614 1.466) 5.810 3.385 ( 3.414 -7.470 -1.652) 8.378 3.406 ( 0.648 0.660 1.431) 1.704 3.552 ( -4.219 6.134 3.232) 8.116 3.706 ( -0.654 -2.521 -3.151) 4.088 3.818 ( 0.635 3.783 -1.344) 4.064 3.982 ( 0.754 1.148 0.346) 1.417 4.139 ( 2.453 0.238 -0.120) 2.467 6.220 ( -1.123 -1.100 0.686) 1.716 9.805 ( -2.819 -2.729 1.115) 4.079======================= Grid point 367 (107/116) =======================q-point: ( 0.50 0.50 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.921 ( -0.000 13.616 2.538) 13.850 1.140 ( -0.000 13.396 0.852) 13.423 1.215 ( -0.000 12.362 -3.628) 12.884 1.549 ( -0.000 21.979 4.748) 22.486 1.795 ( -0.000 12.295 5.466) 13.455 1.917 ( 0.000 -9.584 0.615) 9.603 2.079 ( 0.000 -6.330 -0.175) 6.332 2.766 ( 0.000 -5.936 5.376) 8.008 2.780 ( 0.000 -10.417 -2.962) 10.830 2.876 ( 0.000 -7.697 -4.969) 9.161 3.017 ( 0.000 -0.932 3.607) 3.725 3.162 ( -0.000 0.340 -2.020) 2.048 3.445 ( -0.000 1.511 -2.220) 2.685 3.491 ( 0.000 -0.753 -2.105) 2.236 3.511 ( 0.000 -2.025 1.447) 2.489 3.653 ( -0.000 1.474 2.458) 2.866 3.770 ( -0.000 0.826 -2.274) 2.419 3.900 ( -0.000 3.922 -0.592) 3.967 4.000 ( -0.000 8.151 -2.569) 8.547 6.312 ( 0.000 -4.056 1.362) 4.279 9.965 ( 0.000 -5.638 1.394) 5.808======================= Grid point 368 (108/116) =======================q-point: ( 0.60 0.50 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 500Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( 4.882 12.335 0.650) 13.282 1.284 ( 3.242 9.901 0.467) 10.429 1.393 ( 5.715 11.359 -1.069) 12.761 1.791 ( -0.002 -4.559 1.276) 4.734 1.834 ( 2.885 6.304 8.514) 10.980 1.935 ( 1.115 9.467 -6.312) 11.433 2.053 ( 1.770 8.895 -0.268) 9.073 2.654 ( -2.601 -9.314 -0.980) 9.720 2.668 ( -4.192 -7.202 3.252) 8.945 2.830 ( 4.438 -7.216 -4.065) 9.396 2.961 ( -5.861 -0.190 3.276) 6.717 3.183 ( 3.285 -2.635 -0.447) 4.235 3.361 ( -7.458 1.566 -2.313) 7.964 3.440 ( -2.341 -2.517 0.767) 3.522 3.566 ( 4.737 0.667 -0.718) 4.837 3.712 ( 1.683 -0.054 1.756) 2.432 3.775 ( 0.935 1.638 -0.962) 2.117 3.945 ( 1.344 2.616 -0.105) 2.943 4.067 ( 0.398 5.200 -1.380) 5.394 6.267 ( -1.103 -2.996 0.465) 3.226 9.897 ( -1.786 -4.911 0.574) 5.257======================= Grid point 369 (109/116) =======================q-point: ( 0.70 0.50 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.308 ( 4.510 7.812 -0.000) 9.020 1.432 ( 3.573 6.189 -0.000) 7.146 1.607 ( 5.377 9.313 -0.000) 10.754 1.721 ( -0.590 -1.022 -0.000) 1.180 1.800 ( -2.568 -4.448 -0.000) 5.137 2.183 ( 7.781 13.478 -0.000) 15.563 2.268 ( 6.972 12.077 -0.000) 13.945 2.482 ( -5.028 -8.708 -0.000) 10.055 2.553 ( -2.603 -4.509 -0.000) 5.207 2.791 ( -2.800 -4.850 -0.000) 5.600 2.890 ( -0.247 -0.428 -0.000) 0.495 3.202 ( -2.030 -3.516 -0.000) 4.060 3.223 ( -2.170 -3.758 -0.000) 4.339 3.412 ( 0.274 0.475 -0.000) 0.549 3.625 ( 0.235 0.407 -0.000) 0.470 3.719 ( 0.186 0.323 -0.000) 0.372 3.813 ( 1.161 2.011 -0.000) 2.322 3.987 ( 0.689 1.194 -0.000) 1.379 4.111 ( 1.004 1.739 -0.000) 2.008 6.226 ( -0.919 -1.593 -0.000) 1.839 9.818 ( -2.093 -3.624 -0.000) 4.185======================= Grid point 379 (110/116) =======================q-point: ( 0.60 0.60 0.30)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( -0.000 13.250 1.016) 13.289 1.350 ( -0.000 7.152 0.280) 7.157 1.440 ( -0.000 11.013 -1.748) 11.151 1.719 ( 0.000 -7.802 -0.823) 7.845 1.839 ( 0.000 -6.726 0.702) 6.762 2.054 ( -0.000 19.831 -1.271) 19.872 2.163 ( -0.000 15.032 -1.473) 15.104 2.598 ( 0.000 -6.767 1.599) 6.954 2.629 ( 0.000 -10.358 0.899) 10.397 2.731 ( 0.000 -3.842 0.300) 3.854 2.958 ( 0.000 -5.943 2.954) 6.637 3.186 ( -0.000 1.235 0.273) 1.265 3.441 ( -0.000 0.783 -3.883) 3.961 3.452 ( 0.000 -0.847 -3.952) 4.042 3.488 ( 0.000 -2.417 3.264) 4.061 3.705 ( -0.000 1.499 3.335) 3.657 3.765 ( 0.000 -0.116 0.594) 0.606 3.960 ( -0.000 2.571 -1.180) 2.829 4.116 ( -0.000 4.195 -0.127) 4.197 6.247 ( 0.000 -2.562 -0.329) 2.583 9.862 ( 0.000 -4.780 -0.484) 4.805======================= Grid point 462 (111/116) =======================q-point: ( 0.40 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 116Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.550 ( -0.000 0.000 9.195) 9.195 0.550 ( -0.000 0.000 9.195) 9.195 0.889 ( 0.000 -0.000 -6.822) 6.822 0.889 ( 0.000 -0.000 -6.822) 6.822 1.533 ( -0.000 0.000 16.535) 16.535 2.212 ( 0.000 -0.000 -0.191) 0.191 2.331 ( -0.000 0.000 3.885) 3.885 2.876 ( -0.000 0.000 1.950) 1.950 2.876 ( -0.000 0.000 1.950) 1.950 3.105 ( 0.000 -0.000 -3.056) 3.056 3.105 ( 0.000 -0.000 -3.056) 3.056 3.310 ( 0.000 -0.000 -3.866) 3.866 3.417 ( 0.000 -0.000 -9.868) 9.868 3.501 ( 0.000 0.000 0.951) 0.951 3.501 ( -0.000 -0.000 0.951) 0.951 3.625 ( 0.000 0.000 1.018) 1.018 3.625 ( -0.000 0.000 1.018) 1.018 3.770 ( 0.000 -0.000 -0.067) 0.067 3.770 ( -0.000 -0.000 -0.067) 0.067 6.432 ( -0.000 0.000 2.541) 2.541 10.125 ( 0.000 -0.000 -0.045) 0.045======================= Grid point 463 (112/116) =======================q-point: ( 0.50 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 275Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.703 ( 8.495 4.904 3.256) 10.335 0.801 ( 15.616 9.016 2.855) 18.256 0.950 ( 7.730 4.463 -2.256) 9.206 1.115 ( 17.792 10.272 -3.381) 20.821 1.622 ( 3.458 1.997 10.778) 11.494 2.112 ( -7.411 -4.279 0.135) 8.559 2.241 ( -7.422 -4.285 3.170) 9.138 2.863 ( -1.845 -1.065 1.471) 2.589 2.889 ( -1.687 -0.974 2.254) 2.979 3.024 ( -5.632 -3.252 -2.793) 7.078 3.067 ( -1.195 -0.690 -2.873) 3.187 3.238 ( -2.707 -1.563 -8.520) 9.076 3.388 ( 1.485 0.858 0.923) 1.948 3.475 ( -1.451 -0.838 2.663) 3.146 3.542 ( -0.632 -0.365 0.536) 0.905 3.653 ( 1.466 0.846 -1.115) 2.027 3.683 ( 3.827 2.209 -0.826) 4.495 3.810 ( 3.051 1.761 0.509) 3.559 3.845 ( 6.303 3.639 -1.889) 7.519 6.397 ( -3.330 -1.922 1.849) 4.266 10.074 ( -3.972 -2.293 0.801) 4.655======================= Grid point 464 (113/116) =======================q-point: ( 0.60 0.40 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 282Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.941 ( 11.193 6.462 -0.718) 12.945 1.146 ( 11.970 6.911 -0.225) 13.823 1.185 ( 11.164 6.446 1.435) 12.971 1.586 ( 21.258 12.273 -1.740) 24.608 1.789 ( 7.044 4.067 6.563) 10.451 1.922 ( -7.412 -4.280 0.080) 8.560 2.071 ( -6.407 -3.699 0.996) 7.465 2.763 ( -7.478 -4.317 -0.035) 8.635 2.807 ( -3.539 -2.043 2.395) 4.737 2.844 ( -8.117 -4.686 -3.696) 10.075 3.065 ( -1.181 -0.682 -4.428) 4.633 3.158 ( -0.352 -0.203 -1.837) 1.881 3.424 ( 0.584 0.337 1.281) 1.447 3.458 ( -1.029 -0.594 3.608) 3.799 3.524 ( -0.788 -0.455 -0.703) 1.149 3.682 ( 1.577 0.911 -2.651) 3.217 3.750 ( 1.718 0.992 0.721) 2.111 3.891 ( 3.241 1.871 1.006) 3.875 3.997 ( 6.482 3.742 -1.685) 7.672 6.315 ( -3.655 -2.110 0.957) 4.327 9.968 ( -4.958 -2.862 0.924) 5.799======================= Grid point 474 (114/116) =======================q-point: ( 0.50 0.50 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 280Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.695 ( -0.000 9.039 4.324) 10.020 0.817 ( -0.000 16.562 0.291) 16.565 0.965 ( -0.000 9.862 -4.428) 10.811 1.090 ( -0.000 21.109 0.729) 21.122 1.655 ( -0.000 4.209 5.074) 6.593 2.113 ( 0.000 -8.513 0.091) 8.513 2.252 ( 0.000 -8.540 1.619) 8.692 2.860 ( 0.000 -2.433 1.986) 3.141 2.915 ( 0.000 -0.365 -2.073) 2.105 3.018 ( 0.000 -6.477 -1.706) 6.698 3.044 ( 0.000 -4.148 1.144) 4.303 3.188 ( 0.000 -3.175 -0.360) 3.196 3.400 ( -0.000 1.968 -1.147) 2.278 3.500 ( 0.000 -0.787 -1.714) 1.886 3.544 ( 0.000 -0.408 -0.113) 0.423 3.636 ( -0.000 0.905 1.923) 2.125 3.695 ( -0.000 5.518 -2.889) 6.229 3.815 ( -0.000 3.804 -0.418) 3.827 3.831 ( -0.000 6.288 0.725) 6.330 6.402 ( 0.000 -3.802 0.902) 3.907 10.076 ( 0.000 -4.388 0.353) 4.402======================= Grid point 475 (115/116) =======================q-point: ( 0.60 0.50 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 255Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.876 ( 6.287 10.890 -0.000) 12.574 1.041 ( 7.393 12.805 -0.000) 14.786 1.149 ( 7.090 12.280 -0.000) 14.180 1.438 ( 12.101 20.959 -0.000) 24.202 1.757 ( 4.368 7.566 -0.000) 8.736 1.973 ( -4.930 -8.539 -0.000) 9.861 2.118 ( -4.528 -7.843 -0.000) 9.056 2.813 ( -2.855 -4.946 0.000) 5.711 2.822 ( -4.403 -7.626 -0.000) 8.806 2.955 ( -1.327 -2.298 -0.000) 2.654 2.975 ( -2.572 -4.454 -0.000) 5.143 3.195 ( 0.753 1.304 -0.000) 1.506 3.363 ( -1.343 -2.325 -0.000) 2.685 3.497 ( -1.662 -2.878 -0.000) 3.324 3.539 ( 1.230 2.131 -0.000) 2.461 3.688 ( 1.550 2.684 -0.000) 3.099 3.731 ( 1.260 2.183 -0.000) 2.520 3.881 ( 1.995 3.456 -0.000) 3.990 3.938 ( 3.831 6.635 -0.000) 7.661 6.340 ( -2.212 -3.831 -0.000) 4.424 10.001 ( -2.806 -4.861 -0.000) 5.613======================= Grid point 586 (116/116) =======================q-point: (-0.50 -0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 5.98e-04 0.00e+00 0.00e+00 Number of triplets: 58Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.611 ( -0.000 0.000 0.000) 0.000 0.611 ( -0.000 0.000 0.000) 0.000 0.841 ( -0.000 0.000 0.000) 0.000 0.841 ( -0.000 0.000 0.000) 0.000 1.627 ( -0.000 0.000 0.000) 0.000 2.211 ( -0.000 0.000 0.000) 0.000 2.360 ( -0.000 0.000 0.000) 0.000 2.888 ( -0.000 0.000 0.000) 0.000 2.888 ( -0.000 0.000 0.000) 0.000 3.087 ( -0.000 0.000 0.000) 0.000 3.087 ( -0.000 0.000 0.000) 0.000 3.265 ( -0.000 0.000 0.000) 0.000 3.377 ( -0.000 0.000 0.000) 0.000 3.506 ( 0.000 0.000 0.000) 0.000 3.506 ( -0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.631 ( -0.000 0.000 0.000) 0.000 3.769 ( -0.000 0.000 0.000) 0.000 3.769 ( -0.000 0.000 0.000) 0.000 6.447 ( -0.000 0.000 0.000) 0.000 10.124 ( -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 3/21000 10.0 157.443 157.443 167.218 0.000 -0.000 -0.000 3/21000 20.0 38.320 38.320 40.503 0.000 -0.000 -0.000 3/21000 30.0 16.124 16.124 15.699 0.000 -0.000 -0.000 3/21000 40.0 9.668 9.668 8.771 0.000 -0.000 -0.000 3/21000 50.0 6.891 6.891 5.966 0.000 -0.000 -0.000 3/21000 60.0 5.380 5.380 4.521 0.000 -0.000 -0.000 3/21000 70.0 4.432 4.432 3.653 0.000 -0.000 -0.000 3/21000 80.0 3.779 3.779 3.074 0.000 -0.000 -0.000 3/21000 90.0 3.300 3.300 2.660 0.000 -0.000 -0.000 3/21000 100.0 2.933 2.933 2.349 0.000 -0.000 -0.000 3/21000 110.0 2.643 2.643 2.106 0.000 -0.000 -0.000 3/21000 120.0 2.406 2.406 1.910 0.000 -0.000 -0.000 3/21000 130.0 2.209 2.209 1.749 0.000 -0.000 -0.000 3/21000 140.0 2.043 2.043 1.614 0.000 -0.000 -0.000 3/21000 150.0 1.901 1.901 1.499 0.000 -0.000 -0.000 3/21000 160.0 1.778 1.778 1.400 0.000 -0.000 -0.000 3/21000 170.0 1.670 1.670 1.314 0.000 -0.000 -0.000 3/21000 180.0 1.574 1.574 1.238 0.000 -0.000 -0.000 3/21000 190.0 1.489 1.489 1.170 0.000 -0.000 -0.000 3/21000 200.0 1.413 1.413 1.110 0.000 -0.000 -0.000 3/21000 210.0 1.345 1.345 1.055 0.000 -0.000 -0.000 3/21000 220.0 1.283 1.283 1.006 0.000 -0.000 -0.000 3/21000 230.0 1.226 1.226 0.961 0.000 -0.000 -0.000 3/21000 240.0 1.174 1.174 0.921 0.000 -0.000 -0.000 3/21000 250.0 1.127 1.127 0.883 0.000 -0.000 -0.000 3/21000 260.0 1.083 1.083 0.849 0.000 -0.000 -0.000 3/21000 270.0 1.043 1.043 0.817 0.000 -0.000 -0.000 3/21000 280.0 1.005 1.005 0.787 0.000 -0.000 -0.000 3/21000 290.0 0.970 0.970 0.760 0.000 -0.000 -0.000 3/21000 300.0 0.938 0.938 0.735 0.000 -0.000 -0.000 3/21000 310.0 0.907 0.907 0.711 0.000 -0.000 -0.000 3/21000 320.0 0.879 0.879 0.688 0.000 -0.000 -0.000 3/21000 330.0 0.852 0.852 0.667 0.000 -0.000 -0.000 3/21000 340.0 0.827 0.827 0.648 0.000 -0.000 -0.000 3/21000 350.0 0.803 0.803 0.629 0.000 -0.000 -0.000 3/21000 360.0 0.781 0.781 0.612 0.000 -0.000 -0.000 3/21000 370.0 0.760 0.760 0.595 0.000 -0.000 -0.000 3/21000 380.0 0.740 0.740 0.579 0.000 -0.000 -0.000 3/21000 390.0 0.721 0.721 0.565 0.000 -0.000 -0.000 3/21000 400.0 0.703 0.703 0.550 0.000 -0.000 -0.000 3/21000 410.0 0.686 0.686 0.537 0.000 -0.000 -0.000 3/21000 420.0 0.669 0.669 0.524 0.000 -0.000 -0.000 3/21000 430.0 0.654 0.654 0.512 0.000 -0.000 -0.000 3/21000 440.0 0.639 0.639 0.500 0.000 -0.000 -0.000 3/21000 450.0 0.625 0.625 0.489 0.000 -0.000 -0.000 3/21000 460.0 0.611 0.611 0.479 0.000 -0.000 -0.000 3/21000 470.0 0.598 0.598 0.469 0.000 -0.000 -0.000 3/21000 480.0 0.586 0.586 0.459 0.000 -0.000 -0.000 3/21000 490.0 0.574 0.574 0.450 0.000 -0.000 -0.000 3/21000 500.0 0.562 0.562 0.441 0.000 -0.000 -0.000 3/21000 510.0 0.551 0.551 0.432 0.000 -0.000 -0.000 3/21000 520.0 0.541 0.541 0.424 0.000 -0.000 -0.000 3/21000 530.0 0.530 0.530 0.416 0.000 -0.000 -0.000 3/21000 540.0 0.521 0.521 0.408 0.000 -0.000 -0.000 3/21000 550.0 0.511 0.511 0.401 0.000 -0.000 -0.000 3/21000 560.0 0.502 0.502 0.394 0.000 -0.000 -0.000 3/21000 570.0 0.493 0.493 0.387 0.000 -0.000 -0.000 3/21000 580.0 0.485 0.485 0.380 0.000 -0.000 -0.000 3/21000 590.0 0.477 0.477 0.374 0.000 -0.000 -0.000 3/21000 600.0 0.469 0.469 0.367 0.000 -0.000 -0.000 3/21000 610.0 0.461 0.461 0.361 0.000 -0.000 -0.000 3/21000 620.0 0.454 0.454 0.356 0.000 -0.000 -0.000 3/21000 630.0 0.446 0.446 0.350 0.000 -0.000 -0.000 3/21000 640.0 0.439 0.439 0.345 0.000 -0.000 -0.000 3/21000 650.0 0.433 0.433 0.339 0.000 -0.000 -0.000 3/21000 660.0 0.426 0.426 0.334 0.000 -0.000 -0.000 3/21000 670.0 0.420 0.420 0.329 0.000 -0.000 -0.000 3/21000 680.0 0.414 0.414 0.324 0.000 -0.000 -0.000 3/21000 690.0 0.408 0.408 0.320 0.000 -0.000 -0.000 3/21000 700.0 0.402 0.402 0.315 0.000 -0.000 -0.000 3/21000 710.0 0.396 0.396 0.311 0.000 -0.000 -0.000 3/21000 720.0 0.391 0.391 0.307 0.000 -0.000 -0.000 3/21000 730.0 0.385 0.385 0.302 0.000 -0.000 -0.000 3/21000 740.0 0.380 0.380 0.298 0.000 -0.000 -0.000 3/21000 750.0 0.375 0.375 0.294 0.000 -0.000 -0.000 3/21000 760.0 0.370 0.370 0.291 0.000 -0.000 -0.000 3/21000 770.0 0.365 0.365 0.287 0.000 -0.000 -0.000 3/21000 780.0 0.361 0.361 0.283 0.000 -0.000 -0.000 3/21000 790.0 0.356 0.356 0.280 0.000 -0.000 -0.000 3/21000 800.0 0.352 0.352 0.276 0.000 -0.000 -0.000 3/21000 810.0 0.347 0.347 0.273 0.000 -0.000 -0.000 3/21000 820.0 0.343 0.343 0.269 0.000 -0.000 -0.000 3/21000 830.0 0.339 0.339 0.266 0.000 -0.000 -0.000 3/21000 840.0 0.335 0.335 0.263 0.000 -0.000 -0.000 3/21000 850.0 0.331 0.331 0.260 0.000 -0.000 -0.000 3/21000 860.0 0.327 0.327 0.257 0.000 -0.000 -0.000 3/21000 870.0 0.324 0.324 0.254 0.000 -0.000 -0.000 3/21000 880.0 0.320 0.320 0.251 0.000 -0.000 -0.000 3/21000 890.0 0.316 0.316 0.248 0.000 -0.000 -0.000 3/21000 900.0 0.313 0.313 0.246 0.000 -0.000 -0.000 3/21000 910.0 0.309 0.309 0.243 0.000 -0.000 -0.000 3/21000 920.0 0.306 0.306 0.240 0.000 -0.000 -0.000 3/21000 930.0 0.303 0.303 0.238 0.000 -0.000 -0.000 3/21000 940.0 0.300 0.300 0.235 0.000 -0.000 -0.000 3/21000 950.0 0.296 0.296 0.233 0.000 -0.000 -0.000 3/21000 960.0 0.293 0.293 0.230 0.000 -0.000 -0.000 3/21000 970.0 0.290 0.290 0.228 0.000 -0.000 -0.000 3/21000 980.0 0.287 0.287 0.226 0.000 -0.000 -0.000 3/21000 990.0 0.284 0.284 0.223 0.000 -0.000 -0.000 3/21000 1000.0 0.282 0.282 0.221 0.000 -0.000 -0.000 3/21000Thermal conductivity related properties were written into "kappa-m101010.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 19:28:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|