# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b3a482bd-a5e6-4fd5-889d-dfc90696f18b/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 Pr2SeO2 / P-3m1 (164) / materials id 4764](https://mdr.nims.go.jp/datasets/504dd08a-1ef4-4aae-8343-d7fa716b7258) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 20:25:18]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)Number of symmetry operations in supercell: 216------------------------------ primitive cell ------------------------------Lattice vectors: a 4.002992024798049 0.000000000000000 0.000000000000000 b -2.001496012399024 3.466692784621618 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029878980000000Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.37397849410720 15.999 2 O 0.33333333333333 0.66666666666667 0.62602150589280 15.999 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 *4 Pr 0.33333333333333 0.66666666666667 0.28761680836172 140.908 5 Pr 0.66666666666667 0.33333333333333 0.71238319163828 140.908-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.002992024798049 0.000000000000000 0.000000000000000 b -2.001496012399024 3.466692784621618 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029878980000000Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.37397849410720 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.62602150589280 15.999 > 2 *3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 *4 Pr 0.33333333333333 0.66666666666667 0.28761680836172 140.908 > 4 5 Pr 0.66666666666667 0.33333333333333 0.71238319163828 140.908 > 5-------------------------------- super cell --------------------------------Lattice vectors: a 12.008976074394146 0.000000000000000 0.000000000000000 b -6.004488037197072 10.400078353864854 0.000000000000000 c 0.000000000000000 0.000000000000000 14.059757960000001Atomic positions (fractional): *1 O 0.22222222222222 0.11111111111111 0.18698924705360 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18698924705360 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18698924705360 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18698924705360 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18698924705360 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18698924705360 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18698924705360 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18698924705360 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18698924705360 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68698924705360 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68698924705360 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68698924705360 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68698924705360 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68698924705360 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68698924705360 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68698924705360 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68698924705360 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68698924705360 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31301075294640 15.999 > 2 20 O 0.44444444444444 0.22222222222222 0.31301075294640 15.999 > 2 21 O 0.77777777777778 0.22222222222222 0.31301075294640 15.999 > 2 22 O 0.11111111111111 0.55555555555556 0.31301075294640 15.999 > 2 23 O 0.44444444444444 0.55555555555556 0.31301075294640 15.999 > 2 24 O 0.77777777777778 0.55555555555556 0.31301075294640 15.999 > 2 25 O 0.11111111111111 0.88888888888889 0.31301075294640 15.999 > 2 26 O 0.44444444444444 0.88888888888889 0.31301075294640 15.999 > 2 27 O 0.77777777777778 0.88888888888889 0.31301075294640 15.999 > 2 28 O 0.11111111111111 0.22222222222222 0.81301075294640 15.999 > 2 29 O 0.44444444444444 0.22222222222222 0.81301075294640 15.999 > 2 30 O 0.77777777777778 0.22222222222222 0.81301075294640 15.999 > 2 31 O 0.11111111111111 0.55555555555556 0.81301075294640 15.999 > 2 32 O 0.44444444444444 0.55555555555556 0.81301075294640 15.999 > 2 33 O 0.77777777777778 0.55555555555556 0.81301075294640 15.999 > 2 34 O 0.11111111111111 0.88888888888889 0.81301075294640 15.999 > 2 35 O 0.44444444444444 0.88888888888889 0.81301075294640 15.999 > 2 36 O 0.77777777777778 0.88888888888889 0.81301075294640 15.999 > 2 *37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 3 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 3 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 3 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 3 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 3 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 3 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 3 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 3 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 3 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 3 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 3 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 3 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 3 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 3 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 3 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 3 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 3 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 3 *55 Pr 0.11111111111111 0.22222222222222 0.14380840418086 140.908 > 4 56 Pr 0.44444444444444 0.22222222222222 0.14380840418086 140.908 > 4 57 Pr 0.77777777777778 0.22222222222222 0.14380840418086 140.908 > 4 58 Pr 0.11111111111111 0.55555555555556 0.14380840418086 140.908 > 4 59 Pr 0.44444444444444 0.55555555555556 0.14380840418086 140.908 > 4 60 Pr 0.77777777777778 0.55555555555556 0.14380840418086 140.908 > 4 61 Pr 0.11111111111111 0.88888888888889 0.14380840418086 140.908 > 4 62 Pr 0.44444444444444 0.88888888888889 0.14380840418086 140.908 > 4 63 Pr 0.77777777777778 0.88888888888889 0.14380840418086 140.908 > 4 64 Pr 0.11111111111111 0.22222222222222 0.64380840418086 140.908 > 4 65 Pr 0.44444444444444 0.22222222222222 0.64380840418086 140.908 > 4 66 Pr 0.77777777777778 0.22222222222222 0.64380840418086 140.908 > 4 67 Pr 0.11111111111111 0.55555555555556 0.64380840418086 140.908 > 4 68 Pr 0.44444444444444 0.55555555555556 0.64380840418086 140.908 > 4 69 Pr 0.77777777777778 0.55555555555556 0.64380840418086 140.908 > 4 70 Pr 0.11111111111111 0.88888888888889 0.64380840418086 140.908 > 4 71 Pr 0.44444444444444 0.88888888888889 0.64380840418086 140.908 > 4 72 Pr 0.77777777777778 0.88888888888889 0.64380840418086 140.908 > 4 73 Pr 0.22222222222222 0.11111111111111 0.35619159581914 140.908 > 5 74 Pr 0.55555555555556 0.11111111111111 0.35619159581914 140.908 > 5 75 Pr 0.88888888888889 0.11111111111111 0.35619159581914 140.908 > 5 76 Pr 0.22222222222222 0.44444444444444 0.35619159581914 140.908 > 5 77 Pr 0.55555555555556 0.44444444444444 0.35619159581914 140.908 > 5 78 Pr 0.88888888888889 0.44444444444444 0.35619159581914 140.908 > 5 79 Pr 0.22222222222222 0.77777777777778 0.35619159581914 140.908 > 5 80 Pr 0.55555555555556 0.77777777777778 0.35619159581914 140.908 > 5 81 Pr 0.88888888888889 0.77777777777778 0.35619159581914 140.908 > 5 82 Pr 0.22222222222222 0.11111111111111 0.85619159581914 140.908 > 5 83 Pr 0.55555555555556 0.11111111111111 0.85619159581914 140.908 > 5 84 Pr 0.88888888888889 0.11111111111111 0.85619159581914 140.908 > 5 85 Pr 0.22222222222222 0.44444444444444 0.85619159581914 140.908 > 5 86 Pr 0.55555555555556 0.44444444444444 0.85619159581914 140.908 > 5 87 Pr 0.88888888888889 0.44444444444444 0.85619159581914 140.908 > 5 88 Pr 0.22222222222222 0.77777777777778 0.85619159581914 140.908 > 5 89 Pr 0.55555555555556 0.77777777777778 0.85619159581914 140.908 > 5 90 Pr 0.88888888888889 0.77777777777778 0.85619159581914 140.908 > 5----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.8243345 0.0000000 0.0000000 0.0000000 5.8243345 0.0000000 0.0000000 0.0000000 5.7847034-------------------------- Born effective charges -------------------------- 1 O -2.7901091 0.0000000 0.0000000 0.0000000 -2.7901091 0.0000000 0.0000000 0.0000000 -2.9802937 2 O -2.7901091 0.0000000 0.0000000 0.0000000 -2.7901091 0.0000000 0.0000000 0.0000000 -2.9802937 3 Se -2.1539096 -0.0000000 0.0000000 0.0000000 -2.1539096 0.0000000 0.0000000 0.0000000 -2.3853242 4 Pr 3.8670638 0.0000000 0.0000000 0.0000000 3.8670638 0.0000000 0.0000000 0.0000000 4.1729558 5 Pr 3.8670638 0.0000000 0.0000000 0.0000000 3.8670638 0.0000000 0.0000000 0.0000000 4.1729558----------------------------------------------------------------------------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: 270/270Permutation basis: 2400/2400Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 224Number of blocks in projector: 198Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (56, 53), data: True|-- (66, 66), data: True|-- (102, 99), data: True-----Solver_atoms: 1 -- 90 / 90Time (Solver_compr_matrix_reshape): 0.005Solver_block: 80 / 80 - Time: 0.102Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.108--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 270/270Permutation basis: 2400/2400Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 224Number of blocks in projector: 198Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 102Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 66Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 56Use standard eigh solver.Tree of FC basis block matrices:- (224, 218), data: False|-- (56, 53), data: True|-- (66, 66), data: True|-- (102, 99), data: TrueMax drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-07 20:25:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:25:22]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.002992024798049 0.000000000000000 0.000000000000000 b -2.001496012399024 3.466692784621618 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029878980000000Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.37397849410720 15.999 2 O 0.33333333333333 0.66666666666667 0.62602150589280 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Pr 0.33333333333333 0.66666666666667 0.28761680836172 140.908 5 Pr 0.66666666666667 0.33333333333333 0.71238319163828 140.908-------------------------------- supercell ---------------------------------Lattice vectors: a 12.008976074394146 0.000000000000000 0.000000000000000 b -6.004488037197072 10.400078353864854 0.000000000000000 c 0.000000000000000 0.000000000000000 14.059757960000001Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.18698924705360 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18698924705360 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18698924705360 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18698924705360 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18698924705360 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18698924705360 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18698924705360 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18698924705360 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18698924705360 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68698924705360 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68698924705360 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68698924705360 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68698924705360 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68698924705360 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68698924705360 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68698924705360 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68698924705360 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68698924705360 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31301075294640 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.31301075294640 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.31301075294640 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.31301075294640 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.31301075294640 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.31301075294640 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.31301075294640 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.31301075294640 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.31301075294640 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.81301075294640 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.81301075294640 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.81301075294640 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.81301075294640 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.81301075294640 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.81301075294640 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.81301075294640 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.81301075294640 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.81301075294640 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Pr 0.11111111111111 0.22222222222222 0.14380840418086 140.908 > 55 56 Pr 0.44444444444444 0.22222222222222 0.14380840418086 140.908 > 55 57 Pr 0.77777777777778 0.22222222222222 0.14380840418086 140.908 > 55 58 Pr 0.11111111111111 0.55555555555556 0.14380840418086 140.908 > 55 59 Pr 0.44444444444444 0.55555555555556 0.14380840418086 140.908 > 55 60 Pr 0.77777777777778 0.55555555555556 0.14380840418086 140.908 > 55 61 Pr 0.11111111111111 0.88888888888889 0.14380840418086 140.908 > 55 62 Pr 0.44444444444444 0.88888888888889 0.14380840418086 140.908 > 55 63 Pr 0.77777777777778 0.88888888888889 0.14380840418086 140.908 > 55 64 Pr 0.11111111111111 0.22222222222222 0.64380840418086 140.908 > 55 65 Pr 0.44444444444444 0.22222222222222 0.64380840418086 140.908 > 55 66 Pr 0.77777777777778 0.22222222222222 0.64380840418086 140.908 > 55 67 Pr 0.11111111111111 0.55555555555556 0.64380840418086 140.908 > 55 68 Pr 0.44444444444444 0.55555555555556 0.64380840418086 140.908 > 55 69 Pr 0.77777777777778 0.55555555555556 0.64380840418086 140.908 > 55 70 Pr 0.11111111111111 0.88888888888889 0.64380840418086 140.908 > 55 71 Pr 0.44444444444444 0.88888888888889 0.64380840418086 140.908 > 55 72 Pr 0.77777777777778 0.88888888888889 0.64380840418086 140.908 > 55 73 Pr 0.22222222222222 0.11111111111111 0.35619159581914 140.908 > 73 74 Pr 0.55555555555556 0.11111111111111 0.35619159581914 140.908 > 73 75 Pr 0.88888888888889 0.11111111111111 0.35619159581914 140.908 > 73 76 Pr 0.22222222222222 0.44444444444444 0.35619159581914 140.908 > 73 77 Pr 0.55555555555556 0.44444444444444 0.35619159581914 140.908 > 73 78 Pr 0.88888888888889 0.44444444444444 0.35619159581914 140.908 > 73 79 Pr 0.22222222222222 0.77777777777778 0.35619159581914 140.908 > 73 80 Pr 0.55555555555556 0.77777777777778 0.35619159581914 140.908 > 73 81 Pr 0.88888888888889 0.77777777777778 0.35619159581914 140.908 > 73 82 Pr 0.22222222222222 0.11111111111111 0.85619159581914 140.908 > 73 83 Pr 0.55555555555556 0.11111111111111 0.85619159581914 140.908 > 73 84 Pr 0.88888888888889 0.11111111111111 0.85619159581914 140.908 > 73 85 Pr 0.22222222222222 0.44444444444444 0.85619159581914 140.908 > 73 86 Pr 0.55555555555556 0.44444444444444 0.85619159581914 140.908 > 73 87 Pr 0.88888888888889 0.44444444444444 0.85619159581914 140.908 > 73 88 Pr 0.22222222222222 0.77777777777778 0.85619159581914 140.908 > 73 89 Pr 0.55555555555556 0.77777777777778 0.85619159581914 140.908 > 73 90 Pr 0.88888888888889 0.77777777777778 0.85619159581914 140.908 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 5.8243345 0.0000000 0.0000000 0.0000000 5.8243345 0.0000000 0.0000000 0.0000000 5.7847034-------------------------- Born effective charges -------------------------- 1 O -2.7901091 0.0000000 0.0000000 0.0000000 -2.7901091 0.0000000 0.0000000 0.0000000 -2.9802937 2 O -2.7901091 0.0000000 0.0000000 0.0000000 -2.7901091 0.0000000 0.0000000 0.0000000 -2.9802937 3 Se -2.1539096 -0.0000000 0.0000000 0.0000000 -2.1539096 0.0000000 0.0000000 0.0000000 -2.3853242 4 Pr 3.8670638 0.0000000 0.0000000 0.0000000 3.8670638 0.0000000 0.0000000 0.0000000 4.1729558 5 Pr 3.8670638 0.0000000 0.0000000 0.0000000 3.8670638 0.0000000 0.0000000 0.0000000 4.1729558----------------------------------------------------------------------------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[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 55, 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: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:25:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 20:25:26]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [3 3 2]Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.]Spacegroup: P-3m1 (164)------------------------------ primitive cell ------------------------------Lattice vectors: a 4.002992024798049 0.000000000000000 0.000000000000000 b -2.001496012399024 3.466692784621618 0.000000000000000 c 0.000000000000000 0.000000000000000 7.029878980000000Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.37397849410720 15.999 2 O 0.33333333333333 0.66666666666667 0.62602150589280 15.999 3 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 4 Pr 0.33333333333333 0.66666666666667 0.28761680836172 140.908 5 Pr 0.66666666666667 0.33333333333333 0.71238319163828 140.908-------------------------------- supercell ---------------------------------Lattice vectors: a 12.008976074394146 0.000000000000000 0.000000000000000 b -6.004488037197072 10.400078353864854 0.000000000000000 c 0.000000000000000 0.000000000000000 14.059757960000001Atomic positions (fractional): 1 O 0.22222222222222 0.11111111111111 0.18698924705360 15.999 > 1 2 O 0.55555555555556 0.11111111111111 0.18698924705360 15.999 > 1 3 O 0.88888888888889 0.11111111111111 0.18698924705360 15.999 > 1 4 O 0.22222222222222 0.44444444444444 0.18698924705360 15.999 > 1 5 O 0.55555555555556 0.44444444444444 0.18698924705360 15.999 > 1 6 O 0.88888888888889 0.44444444444444 0.18698924705360 15.999 > 1 7 O 0.22222222222222 0.77777777777778 0.18698924705360 15.999 > 1 8 O 0.55555555555556 0.77777777777778 0.18698924705360 15.999 > 1 9 O 0.88888888888889 0.77777777777778 0.18698924705360 15.999 > 1 10 O 0.22222222222222 0.11111111111111 0.68698924705360 15.999 > 1 11 O 0.55555555555556 0.11111111111111 0.68698924705360 15.999 > 1 12 O 0.88888888888889 0.11111111111111 0.68698924705360 15.999 > 1 13 O 0.22222222222222 0.44444444444444 0.68698924705360 15.999 > 1 14 O 0.55555555555556 0.44444444444444 0.68698924705360 15.999 > 1 15 O 0.88888888888889 0.44444444444444 0.68698924705360 15.999 > 1 16 O 0.22222222222222 0.77777777777778 0.68698924705360 15.999 > 1 17 O 0.55555555555556 0.77777777777778 0.68698924705360 15.999 > 1 18 O 0.88888888888889 0.77777777777778 0.68698924705360 15.999 > 1 19 O 0.11111111111111 0.22222222222222 0.31301075294640 15.999 > 19 20 O 0.44444444444444 0.22222222222222 0.31301075294640 15.999 > 19 21 O 0.77777777777778 0.22222222222222 0.31301075294640 15.999 > 19 22 O 0.11111111111111 0.55555555555556 0.31301075294640 15.999 > 19 23 O 0.44444444444444 0.55555555555556 0.31301075294640 15.999 > 19 24 O 0.77777777777778 0.55555555555556 0.31301075294640 15.999 > 19 25 O 0.11111111111111 0.88888888888889 0.31301075294640 15.999 > 19 26 O 0.44444444444444 0.88888888888889 0.31301075294640 15.999 > 19 27 O 0.77777777777778 0.88888888888889 0.31301075294640 15.999 > 19 28 O 0.11111111111111 0.22222222222222 0.81301075294640 15.999 > 19 29 O 0.44444444444444 0.22222222222222 0.81301075294640 15.999 > 19 30 O 0.77777777777778 0.22222222222222 0.81301075294640 15.999 > 19 31 O 0.11111111111111 0.55555555555556 0.81301075294640 15.999 > 19 32 O 0.44444444444444 0.55555555555556 0.81301075294640 15.999 > 19 33 O 0.77777777777778 0.55555555555556 0.81301075294640 15.999 > 19 34 O 0.11111111111111 0.88888888888889 0.81301075294640 15.999 > 19 35 O 0.44444444444444 0.88888888888889 0.81301075294640 15.999 > 19 36 O 0.77777777777778 0.88888888888889 0.81301075294640 15.999 > 19 37 Se 0.00000000000000 0.00000000000000 0.00000000000000 78.960 > 37 38 Se 0.33333333333333 0.00000000000000 0.00000000000000 78.960 > 37 39 Se 0.66666666666667 0.00000000000000 0.00000000000000 78.960 > 37 40 Se 0.00000000000000 0.33333333333333 0.00000000000000 78.960 > 37 41 Se 0.33333333333333 0.33333333333333 0.00000000000000 78.960 > 37 42 Se 0.66666666666667 0.33333333333333 0.00000000000000 78.960 > 37 43 Se 0.00000000000000 0.66666666666667 0.00000000000000 78.960 > 37 44 Se 0.33333333333333 0.66666666666667 0.00000000000000 78.960 > 37 45 Se 0.66666666666667 0.66666666666667 0.00000000000000 78.960 > 37 46 Se 0.00000000000000 0.00000000000000 0.50000000000000 78.960 > 37 47 Se 0.33333333333333 0.00000000000000 0.50000000000000 78.960 > 37 48 Se 0.66666666666667 0.00000000000000 0.50000000000000 78.960 > 37 49 Se 0.00000000000000 0.33333333333333 0.50000000000000 78.960 > 37 50 Se 0.33333333333333 0.33333333333333 0.50000000000000 78.960 > 37 51 Se 0.66666666666667 0.33333333333333 0.50000000000000 78.960 > 37 52 Se 0.00000000000000 0.66666666666667 0.50000000000000 78.960 > 37 53 Se 0.33333333333333 0.66666666666667 0.50000000000000 78.960 > 37 54 Se 0.66666666666667 0.66666666666667 0.50000000000000 78.960 > 37 55 Pr 0.11111111111111 0.22222222222222 0.14380840418086 140.908 > 55 56 Pr 0.44444444444444 0.22222222222222 0.14380840418086 140.908 > 55 57 Pr 0.77777777777778 0.22222222222222 0.14380840418086 140.908 > 55 58 Pr 0.11111111111111 0.55555555555556 0.14380840418086 140.908 > 55 59 Pr 0.44444444444444 0.55555555555556 0.14380840418086 140.908 > 55 60 Pr 0.77777777777778 0.55555555555556 0.14380840418086 140.908 > 55 61 Pr 0.11111111111111 0.88888888888889 0.14380840418086 140.908 > 55 62 Pr 0.44444444444444 0.88888888888889 0.14380840418086 140.908 > 55 63 Pr 0.77777777777778 0.88888888888889 0.14380840418086 140.908 > 55 64 Pr 0.11111111111111 0.22222222222222 0.64380840418086 140.908 > 55 65 Pr 0.44444444444444 0.22222222222222 0.64380840418086 140.908 > 55 66 Pr 0.77777777777778 0.22222222222222 0.64380840418086 140.908 > 55 67 Pr 0.11111111111111 0.55555555555556 0.64380840418086 140.908 > 55 68 Pr 0.44444444444444 0.55555555555556 0.64380840418086 140.908 > 55 69 Pr 0.77777777777778 0.55555555555556 0.64380840418086 140.908 > 55 70 Pr 0.11111111111111 0.88888888888889 0.64380840418086 140.908 > 55 71 Pr 0.44444444444444 0.88888888888889 0.64380840418086 140.908 > 55 72 Pr 0.77777777777778 0.88888888888889 0.64380840418086 140.908 > 55 73 Pr 0.22222222222222 0.11111111111111 0.35619159581914 140.908 > 73 74 Pr 0.55555555555556 0.11111111111111 0.35619159581914 140.908 > 73 75 Pr 0.88888888888889 0.11111111111111 0.35619159581914 140.908 > 73 76 Pr 0.22222222222222 0.44444444444444 0.35619159581914 140.908 > 73 77 Pr 0.55555555555556 0.44444444444444 0.35619159581914 140.908 > 73 78 Pr 0.88888888888889 0.44444444444444 0.35619159581914 140.908 > 73 79 Pr 0.22222222222222 0.77777777777778 0.35619159581914 140.908 > 73 80 Pr 0.55555555555556 0.77777777777778 0.35619159581914 140.908 > 73 81 Pr 0.88888888888889 0.77777777777778 0.35619159581914 140.908 > 73 82 Pr 0.22222222222222 0.11111111111111 0.85619159581914 140.908 > 73 83 Pr 0.55555555555556 0.11111111111111 0.85619159581914 140.908 > 73 84 Pr 0.88888888888889 0.11111111111111 0.85619159581914 140.908 > 73 85 Pr 0.22222222222222 0.44444444444444 0.85619159581914 140.908 > 73 86 Pr 0.55555555555556 0.44444444444444 0.85619159581914 140.908 > 73 87 Pr 0.88888888888889 0.44444444444444 0.85619159581914 140.908 > 73 88 Pr 0.22222222222222 0.77777777777778 0.85619159581914 140.908 > 73 89 Pr 0.55555555555556 0.77777777777778 0.85619159581914 140.908 > 73 90 Pr 0.88888888888889 0.77777777777778 0.85619159581914 140.908 > 73----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 5.8243345 0.0000000 0.0000000 0.0000000 5.8243345 0.0000000 0.0000000 0.0000000 5.7847034-------------------------- Born effective charges -------------------------- 1 O -2.7901091 0.0000000 0.0000000 0.0000000 -2.7901091 0.0000000 0.0000000 0.0000000 -2.9802937 2 O -2.7901091 0.0000000 0.0000000 0.0000000 -2.7901091 0.0000000 0.0000000 0.0000000 -2.9802937 3 Se -2.1539096 -0.0000000 0.0000000 0.0000000 -2.1539096 0.0000000 0.0000000 0.0000000 -2.3853242 4 Pr 3.8670638 0.0000000 0.0000000 0.0000000 3.8670638 0.0000000 0.0000000 0.0000000 4.1729558 5 Pr 3.8670638 0.0000000 0.0000000 0.0000000 3.8670638 0.0000000 0.0000000 0.0000000 4.1729558----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000002 (xzx) 0.00000002 (xzx) 0.00000002 (xxz)Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 14 14 7 ]fc3-r2q-transformation over three atoms: True--------------------------- Phonon calculations ----------------------------Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.90, Number of G-points: 313, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/144) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 4.008 ( 0.000 0.000 0.000) 0.000 5.127 ( 0.000 0.000 0.000) 0.000 5.993 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 9.917 ( 0.000 0.000 0.000) 0.000 11.610 ( 0.000 0.000 0.000) 0.000 11.610 ( 0.000 0.000 0.000) 0.000 11.909 ( 0.000 0.000 0.000) 0.000 12.357 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/144) =======================q-point: ( 0.07 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.471 ( 20.109 11.610 7.262) 24.329 0.655 ( 27.141 15.670 5.043) 31.743 1.039 ( 43.286 24.991 -6.497) 50.403 3.204 ( 1.564 0.903 -2.537) 3.114 3.310 ( 10.125 5.846 2.361) 11.928 4.016 ( 0.693 0.400 1.125) 1.381 4.516 ( 0.605 0.349 -0.966) 1.192 5.099 ( -2.262 -1.306 -0.777) 2.725 5.946 ( -3.777 -2.181 -0.064) 4.362 9.891 ( -2.211 -1.277 -1.444) 2.934 11.190 ( -21.854 -12.617 4.159) 25.575 11.588 ( -1.722 -0.994 1.249) 2.348 12.219 ( -7.838 -4.525 -35.905) 37.029 12.306 ( 16.870 9.740 20.201) 28.063 13.877 ( 4.447 2.568 10.659) 11.832======================= Grid point 2 (3/144) =======================q-point: ( 0.14 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.961 ( 21.011 12.130 6.820) 25.201 1.283 ( 25.411 14.671 4.658) 29.710 2.048 ( 41.258 23.820 -5.844) 47.998 3.254 ( 2.476 1.429 -5.308) 6.029 3.630 ( 15.726 9.079 5.631) 19.011 4.045 ( 1.850 1.068 2.484) 3.276 4.531 ( 0.567 0.328 -3.305) 3.370 5.027 ( -3.483 -2.011 -1.853) 4.428 5.824 ( -6.169 -3.562 -0.419) 7.136 9.803 ( -5.425 -3.132 -2.233) 6.650 10.695 ( -19.127 -11.043 0.813) 22.100 11.541 ( -1.829 -1.056 1.955) 2.878 11.907 ( -15.687 -9.057 -12.547) 22.035 12.711 ( 14.805 8.548 -5.055) 17.827 13.996 ( 5.027 2.902 15.521) 16.571======================= Grid point 3 (4/144) =======================q-point: ( 0.21 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.466 ( 21.301 12.298 6.743) 25.504 1.858 ( 22.905 13.224 4.327) 26.801 2.984 ( 36.849 21.275 -4.159) 42.752 3.313 ( 2.300 1.328 -8.135) 8.557 3.990 ( 12.503 7.218 12.205) 18.905 4.107 ( 3.420 1.974 3.823) 5.496 4.548 ( 1.322 0.763 -11.391) 11.493 4.957 ( -1.576 -0.910 -2.047) 2.739 5.674 ( -5.879 -3.394 -0.988) 6.859 9.626 ( -9.528 -5.501 -1.970) 11.176 10.296 ( -14.278 -8.243 -1.651) 16.569 11.505 ( -17.671 -10.202 -8.671) 22.171 11.518 ( 0.082 0.048 1.765) 1.767 12.999 ( 9.495 5.482 -6.993) 13.005 14.100 ( 3.528 2.037 16.376) 16.875======================= Grid point 4 (5/144) =======================q-point: ( 0.29 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.962 ( 20.069 11.587 7.267) 24.286 2.370 ( 20.038 11.569 4.582) 23.588 3.356 ( 1.161 0.670 -10.274) 10.361 3.769 ( 28.227 16.297 -0.646) 32.600 4.129 ( -1.082 -0.624 14.236) 14.290 4.204 ( 4.552 2.628 4.386) 6.846 4.595 ( 1.353 0.781 -17.172) 17.243 5.027 ( 8.860 5.115 -2.644) 10.567 5.568 ( -2.645 -1.527 -1.186) 3.276 9.359 ( -12.461 -7.194 -1.053) 14.427 10.020 ( -8.910 -5.144 -2.840) 10.673 11.081 ( -17.707 -10.223 -4.923) 21.030 11.549 ( 2.400 1.386 1.008) 2.949 13.169 ( 5.033 2.906 -7.464) 9.459 14.163 ( 1.811 1.046 15.032) 15.177======================= Grid point 5 (6/144) =======================q-point: ( 0.36 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( 16.845 9.725 8.012) 21.036 2.811 ( 17.064 9.852 5.810) 20.543 3.364 ( -0.558 -0.322 -10.989) 11.008 3.999 ( -8.110 -4.682 6.594) 11.453 4.295 ( 15.259 8.810 -0.613) 17.630 4.313 ( 4.328 2.499 3.747) 6.247 4.596 ( -0.529 -0.305 -8.386) 8.408 5.328 ( 14.308 8.261 -6.156) 17.631 5.558 ( 1.691 0.976 0.048) 1.953 9.061 ( -11.940 -6.893 -0.285) 13.790 9.874 ( -3.313 -1.913 -2.978) 4.848 10.674 ( -16.272 -9.395 -1.838) 18.879 11.620 ( 3.257 1.880 0.354) 3.777 13.251 ( 2.046 1.181 -6.523) 6.938 14.191 ( 0.669 0.386 11.730) 11.756======================= Grid point 6 (7/144) =======================q-point: ( 0.43 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.744 ( 11.098 6.408 7.375) 14.786 3.181 ( 13.946 8.051 7.322) 17.690 3.329 ( -2.157 -1.245 -9.133) 9.467 3.776 ( -10.118 -5.842 -2.779) 12.009 4.398 ( 2.623 1.514 2.131) 3.703 4.520 ( 4.546 2.625 -0.236) 5.254 4.588 ( 0.059 0.034 -2.041) 2.042 5.612 ( 5.012 2.893 -8.233) 10.063 5.640 ( 7.602 4.389 4.359) 9.801 8.824 ( -7.349 -4.243 0.010) 8.486 9.863 ( 2.286 1.320 -2.435) 3.591 10.322 ( -12.857 -7.423 0.237) 14.848 11.688 ( 2.221 1.282 0.061) 2.565 13.279 ( 0.538 0.310 -3.862) 3.912 14.200 ( 0.164 0.094 6.486) 6.488======================= Grid point 7 (8/144) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.890 ( 0.000 0.000 -0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.429 ( 0.000 0.000 -0.000) 0.000 3.573 ( -0.000 -0.000 -0.000) 0.000 4.430 ( 0.000 0.000 -0.000) 0.000 4.559 ( 0.000 0.000 0.000) 0.000 4.597 ( 0.000 0.000 0.000) 0.000 5.657 ( 0.000 0.000 0.000) 0.000 5.755 ( 0.000 0.000 -0.000) 0.000 8.733 ( 0.000 0.000 -0.000) 0.000 9.933 ( -0.000 -0.000 -0.000) 0.000 10.125 ( 0.000 0.000 0.000) 0.000 11.716 ( 0.000 0.000 0.000) 0.000 13.284 ( 0.000 0.000 -0.000) 0.000 14.201 ( 0.000 0.000 0.000) 0.000======================= Grid point 16 (9/144) =======================q-point: ( 0.07 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.816 ( 12.065 20.897 0.000) 24.129 1.140 ( 15.350 26.587 0.000) 30.700 1.774 ( 23.954 41.490 0.000) 47.908 3.249 ( 1.885 3.265 0.000) 3.770 3.519 ( 7.827 13.556 0.000) 15.654 4.041 ( 1.374 2.379 0.000) 2.747 4.524 ( 0.190 0.328 0.000) 0.379 5.049 ( -1.939 -3.359 0.000) 3.879 5.862 ( -3.328 -5.765 0.000) 6.657 9.839 ( -2.324 -4.025 0.000) 4.648 10.825 ( -11.712 -20.286 0.000) 23.424 11.505 ( -3.109 -5.385 0.000) 6.218 12.037 ( -6.981 -12.091 0.000) 13.961 12.633 ( 10.304 17.847 0.000) 20.608 13.950 ( 2.343 4.058 0.000) 4.685======================= Grid point 17 (10/144) =======================q-point: ( 0.14 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 16.574 18.902 3.441) 25.374 1.687 ( 17.045 22.462 2.637) 28.320 2.648 ( 29.752 32.506 -2.753) 44.152 3.325 ( 1.344 5.261 -4.417) 6.999 3.812 ( 11.038 6.856 5.050) 13.941 4.134 ( 3.213 8.700 2.766) 9.678 4.526 ( 0.562 -0.901 -4.449) 4.574 4.974 ( -2.255 -2.797 -1.214) 3.792 5.725 ( -4.823 -5.716 -0.423) 7.491 9.715 ( -6.288 -5.632 -1.173) 8.523 10.422 ( -12.358 -14.481 -0.484) 19.044 11.374 ( -1.793 -12.975 -1.220) 13.155 11.773 ( -10.959 -4.605 -2.988) 12.257 12.963 ( 7.352 14.278 -4.355) 16.639 14.030 ( 3.858 0.197 9.477) 10.234======================= Grid point 18 (11/144) =======================q-point: ( 0.21 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.778 ( 17.269 17.538 4.996) 25.115 2.200 ( 16.404 18.811 3.480) 25.200 3.377 ( 2.986 7.007 -7.111) 10.420 3.479 ( 24.202 23.114 -2.700) 33.575 4.005 ( 7.701 -1.428 8.304) 11.415 4.287 ( -0.842 10.279 11.223) 15.242 4.556 ( 3.881 0.387 -16.798) 17.244 4.952 ( 2.958 0.966 -1.219) 3.342 5.595 ( -3.459 -4.015 -0.874) 5.371 9.496 ( -10.607 -7.184 -1.024) 12.852 10.104 ( -9.019 -9.891 -1.883) 13.518 11.132 ( -7.026 -18.614 -3.751) 20.246 11.621 ( -5.122 3.648 0.103) 6.289 13.181 ( 2.422 11.224 -7.028) 13.462 14.089 ( 4.413 -3.101 13.124) 14.189======================= Grid point 19 (12/144) =======================q-point: ( 0.29 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.245 ( 15.627 15.484 6.372) 22.903 2.656 ( 14.759 15.550 4.248) 21.856 3.412 ( -2.277 4.117 -9.677) 10.760 4.042 ( 0.677 -2.071 12.115) 12.309 4.109 ( 17.535 13.657 -3.820) 22.552 4.325 ( -1.205 6.359 6.029) 8.845 4.605 ( 0.069 0.532 -11.831) 11.843 5.151 ( 13.411 6.473 -4.682) 15.610 5.537 ( 0.333 -1.364 -0.408) 1.462 9.207 ( -12.440 -7.618 -0.377) 14.593 9.900 ( -4.414 -6.176 -2.536) 8.004 10.781 ( -10.852 -16.771 -2.613) 20.146 11.632 ( 0.057 5.348 0.569) 5.378 13.288 ( -1.144 7.881 -7.511) 10.947 14.126 ( 4.179 -4.350 12.663) 14.027======================= Grid point 20 (13/144) =======================q-point: ( 0.36 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.638 ( 11.765 12.460 7.456) 18.688 3.041 ( 12.302 11.750 4.567) 17.614 3.390 ( -3.509 2.161 -8.410) 9.366 3.917 ( -8.927 -1.831 0.943) 9.161 4.396 ( 1.449 5.387 2.507) 6.116 4.452 ( 7.944 6.204 1.028) 10.131 4.597 ( -0.888 0.343 -4.404) 4.505 5.471 ( 13.460 4.980 -8.021) 16.441 5.575 ( 3.788 0.713 2.827) 4.780 8.928 ( -10.025 -6.048 0.012) 11.709 9.822 ( 0.973 -3.062 -2.432) 4.030 10.427 ( -10.711 -13.587 -0.646) 17.313 11.702 ( 0.747 5.755 0.266) 5.810 13.317 ( -2.388 4.715 -5.631) 7.723 14.150 ( 3.337 -3.995 8.934) 10.340======================= Grid point 21 (14/144) =======================q-point: ( 0.43 0.07 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.898 ( 4.173 8.228 5.198) 10.590 3.264 ( 2.158 -0.681 -4.242) 4.808 3.402 ( 3.414 7.013 4.123) 8.822 3.731 ( -11.212 3.102 -4.133) 12.346 4.458 ( -0.547 4.329 1.033) 4.484 4.563 ( 1.007 1.711 -0.119) 1.989 4.590 ( 0.200 -0.114 -0.508) 0.558 5.624 ( 3.093 -1.018 -2.230) 3.947 5.703 ( 5.995 0.772 0.301) 6.052 8.755 ( -3.767 -2.471 0.047) 4.505 9.864 ( 5.312 -1.547 -1.535) 5.742 10.147 ( -6.277 -8.719 0.550) 10.758 11.758 ( -1.249 5.211 0.068) 5.359 13.315 ( -1.971 2.979 -2.068) 4.127 14.163 ( 2.385 -3.496 3.189) 5.299======================= Grid point 31 (15/144) =======================q-point: ( 0.14 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.712 ( 12.693 21.985 0.000) 25.386 2.156 ( 12.962 22.450 0.000) 25.923 3.322 ( 17.128 29.666 0.000) 34.256 3.452 ( 4.778 8.275 0.000) 9.555 3.913 ( 2.318 4.014 0.000) 4.635 4.375 ( 7.032 12.180 0.000) 14.065 4.496 ( -0.830 -1.437 0.000) 1.659 4.933 ( -0.202 -0.350 0.000) 0.404 5.606 ( -3.105 -5.378 0.000) 6.210 9.560 ( -5.536 -9.589 0.000) 11.072 10.134 ( -7.427 -12.865 0.000) 14.855 11.080 ( -8.689 -15.049 0.000) 17.377 11.697 ( -1.405 -2.434 0.000) 2.811 13.241 ( 6.789 11.758 0.000) 13.577 14.012 ( -0.903 -1.564 0.000) 1.806======================= Grid point 32 (16/144) =======================q-point: ( 0.21 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( 13.513 19.390 2.363) 23.752 2.599 ( 12.322 19.384 1.652) 23.028 3.498 ( -1.180 4.265 -4.640) 6.412 3.959 ( 16.132 20.757 3.302) 26.495 3.997 ( 4.534 2.087 0.760) 5.049 4.446 ( -3.711 5.156 9.175) 11.160 4.586 ( 4.067 2.514 -11.451) 12.409 5.014 ( 7.600 5.211 -1.649) 9.361 5.522 ( -1.118 -2.729 -0.174) 2.954 9.321 ( -9.559 -9.909 -0.142) 13.769 9.908 ( -5.161 -8.707 -1.007) 10.172 10.761 ( -8.310 -17.328 -1.285) 19.260 11.688 ( -0.113 3.529 0.289) 3.542 13.422 ( -0.312 11.335 -5.545) 12.623 13.985 ( 3.133 -6.481 7.711) 10.549======================= Grid point 33 (17/144) =======================q-point: ( 0.29 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.576 ( 11.686 15.931 4.605) 20.287 2.987 ( 10.280 16.117 1.921) 19.213 3.477 ( -3.694 1.004 -5.286) 6.526 4.021 ( -2.334 1.845 2.639) 3.977 4.371 ( 9.536 9.948 -0.424) 13.787 4.473 ( -1.117 8.634 5.539) 10.319 4.621 ( -0.664 1.020 -5.408) 5.543 5.271 ( 13.346 4.626 -6.037) 15.361 5.519 ( 2.392 -0.197 1.384) 2.771 9.040 ( -10.338 -8.655 0.084) 13.483 9.777 ( -1.189 -5.546 -1.529) 5.875 10.436 ( -8.322 -16.198 -0.948) 18.235 11.756 ( 1.184 6.718 0.389) 6.833 13.463 ( -5.821 8.499 -7.202) 12.569 14.001 ( 6.358 -7.285 9.492) 13.549======================= Grid point 34 (18/144) =======================q-point: ( 0.36 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.897 ( 7.809 12.175 6.644) 15.917 3.251 ( 2.318 6.768 -5.401) 8.964 3.433 ( -0.086 2.833 2.314) 3.659 3.964 ( -8.058 6.389 -2.303) 10.538 4.532 ( 1.697 5.331 -2.643) 6.187 4.551 ( 0.012 5.706 5.100) 7.653 4.611 ( -1.441 1.309 -1.092) 2.232 5.511 ( 9.055 -0.708 -7.776) 11.957 5.592 ( 5.555 0.332 4.419) 7.106 8.809 ( -6.501 -5.504 0.123) 8.519 9.753 ( 3.537 -3.403 -1.418) 5.109 10.148 ( -6.439 -12.858 0.005) 14.380 11.844 ( -0.265 7.693 0.249) 7.702 13.424 ( -5.587 5.333 -4.155) 8.771 14.043 ( 5.510 -6.054 5.481) 9.851======================= Grid point 35 (19/144) =======================q-point: ( 0.43 0.14 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.063 ( -3.971 6.879 -0.000) 7.943 3.233 ( 0.593 -1.028 0.000) 1.187 3.502 ( -1.723 2.984 -0.000) 3.446 3.910 ( -6.990 12.107 -0.000) 13.980 4.572 ( 0.657 -1.138 0.000) 1.314 4.580 ( -4.390 7.603 -0.000) 8.779 4.604 ( -1.079 1.870 0.000) 2.159 5.575 ( 2.089 -3.617 -0.000) 4.177 5.665 ( 2.494 -4.320 0.000) 4.988 8.719 ( 0.635 -1.100 0.000) 1.271 9.793 ( 2.873 -4.975 0.000) 5.745 9.996 ( 3.186 -5.518 -0.000) 6.371 11.884 ( -3.750 6.495 -0.000) 7.500 13.399 ( -3.005 5.204 0.000) 6.009 14.062 ( 3.572 -6.188 0.000) 7.145======================= Grid point 47 (20/144) =======================q-point: ( 0.21 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.552 ( 10.231 17.720 0.000) 20.462 2.983 ( 10.144 17.570 0.000) 20.288 3.519 ( -1.240 -2.147 0.000) 2.479 4.048 ( 2.008 3.478 0.000) 4.016 4.333 ( 7.706 13.347 0.000) 15.412 4.553 ( 3.544 6.139 0.000) 7.089 4.631 ( 0.849 1.470 0.000) 1.698 5.156 ( 4.695 8.132 0.000) 9.390 5.495 ( 0.161 0.278 0.000) 0.321 9.092 ( -6.877 -11.912 0.000) 13.755 9.758 ( -3.260 -5.646 0.000) 6.520 10.421 ( -8.971 -15.538 0.000) 17.942 11.781 ( 3.215 5.569 0.000) 6.431 13.618 ( 3.782 6.550 0.000) 7.563 13.849 ( -3.109 -5.385 0.000) 6.218======================= Grid point 48 (21/144) =======================q-point: ( 0.29 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.880 ( 8.362 13.189 2.714) 15.851 3.298 ( 5.232 13.323 -3.076) 14.640 3.446 ( -1.662 -3.073 1.597) 3.842 4.110 ( -0.758 5.855 -0.653) 5.940 4.509 ( 3.025 3.446 -0.113) 4.586 4.646 ( -0.700 1.347 -2.275) 2.735 4.682 ( 0.030 11.132 4.035) 11.841 5.334 ( 8.815 1.827 -4.237) 9.949 5.524 ( 2.183 0.195 1.676) 2.759 8.857 ( -6.664 -8.675 0.083) 10.939 9.683 ( 0.185 -3.299 -0.557) 3.351 10.127 ( -6.921 -13.610 -0.139) 15.269 11.906 ( 2.504 7.548 0.169) 7.954 13.618 ( -8.999 6.051 -5.791) 12.293 13.848 ( 8.404 -6.957 6.352) 12.624======================= Grid point 49 (22/144) =======================q-point: ( 0.36 0.21 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.120 ( 5.827 8.947 5.562) 12.039 3.286 ( -6.658 -1.262 -7.545) 10.141 3.538 ( 2.682 5.735 3.173) 7.082 4.140 ( -4.673 9.559 -1.175) 10.704 4.541 ( 0.847 -1.807 0.141) 2.001 4.645 ( -1.070 1.905 -0.814) 2.331 4.767 ( -4.345 12.173 1.914) 13.066 5.473 ( 6.139 -2.456 -4.186) 7.826 5.554 ( 3.150 -4.244 2.759) 5.962 8.706 ( -2.156 -4.232 0.047) 4.750 9.693 ( 3.324 -2.148 -0.474) 3.986 9.913 ( -2.426 -9.648 0.134) 9.949 12.000 ( -0.916 6.893 0.106) 6.955 13.532 ( -5.886 5.222 -1.885) 8.091 13.911 ( 5.754 -6.528 2.140) 8.961======================= Grid point 62 (23/144) =======================q-point: ( 0.29 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.108 ( 5.140 8.903 0.000) 10.280 3.353 ( -2.394 -4.146 0.000) 4.787 3.538 ( 4.530 7.846 0.000) 9.060 4.236 ( 3.497 6.056 0.000) 6.993 4.519 ( -1.101 -1.907 0.000) 2.202 4.667 ( 0.362 0.627 0.000) 0.724 4.903 ( 5.325 9.223 0.000) 10.650 5.369 ( 1.200 2.078 0.000) 2.399 5.504 ( -1.433 -2.482 0.000) 2.866 8.704 ( -3.243 -5.617 0.000) 6.486 9.650 ( 0.133 0.231 0.000) 0.266 9.885 ( -5.548 -9.609 0.000) 11.096 12.046 ( 3.119 5.403 0.000) 6.238 13.676 ( -0.928 -1.608 0.000) 1.856 13.763 ( 0.133 0.230 0.000) 0.265======================= Grid point 63 (24/144) =======================q-point: ( 0.36 0.29 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.238 ( -0.782 1.354 -0.000) 1.564 3.271 ( -0.679 1.176 0.000) 1.358 3.621 ( -1.172 2.031 -0.000) 2.345 4.321 ( -4.142 7.174 -0.000) 8.284 4.476 ( 2.363 -4.092 0.000) 4.726 4.673 ( -0.430 0.745 -0.000) 0.861 5.009 ( -5.325 9.224 0.000) 10.651 5.428 ( 1.376 -2.383 -0.000) 2.752 5.434 ( 2.851 -4.939 0.000) 5.703 8.644 ( 0.931 -1.613 0.000) 1.862 9.675 ( -0.299 0.517 0.000) 0.597 9.761 ( 2.800 -4.850 -0.000) 5.600 12.105 ( -1.611 2.790 -0.000) 3.221 13.643 ( -3.153 5.461 0.000) 6.305 13.779 ( 3.509 -6.078 0.000) 7.018======================= Grid point 211 (25/144) =======================q-point: ( 0.00 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( 0.000 -0.000 30.682) 30.682 0.633 ( 0.000 0.000 30.682) 30.682 1.030 ( -0.000 0.000 50.134) 50.134 3.073 ( 0.000 -0.000 -10.450) 10.450 3.073 ( 0.000 -0.000 -10.450) 10.450 4.042 ( 0.000 -0.000 2.810) 2.810 4.042 ( 0.000 0.000 2.810) 2.810 5.529 ( 0.000 0.000 -29.878) 29.878 6.525 ( 0.000 0.000 16.750) 16.750 9.952 ( 0.000 -0.000 3.267) 3.267 9.952 ( 0.000 0.000 3.267) 3.267 11.581 ( 0.000 -0.000 -2.715) 2.715 11.581 ( 0.000 0.000 -2.715) 2.715 12.348 ( 0.000 -0.000 -0.798) 0.798 15.559 ( 0.000 0.000 0.995) 0.995======================= Grid point 212 (26/144) =======================q-point: ( 0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.750 ( 19.131 11.045 14.450) 26.397 0.872 ( 14.003 8.085 26.026) 30.640 1.485 ( 28.903 16.687 36.132) 49.187 3.050 ( -0.088 -0.051 -11.910) 11.910 3.248 ( 12.069 6.968 -8.891) 16.530 4.064 ( 1.298 0.749 3.057) 3.405 4.222 ( 10.049 5.802 -7.752) 13.954 5.303 ( -14.896 -8.600 -10.914) 20.371 6.065 ( -15.867 -9.161 17.282) 25.186 9.896 ( -3.437 -1.984 1.911) 4.405 10.690 ( 20.351 11.750 -28.754) 37.135 11.493 ( -4.136 -2.388 -8.765) 9.982 11.586 ( -0.598 -0.345 -1.465) 1.619 12.527 ( 12.660 7.309 1.115) 14.661 14.858 ( -31.066 -17.936 35.520) 50.482======================= Grid point 213 (27/144) =======================q-point: ( 0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.257 ( 17.845 10.303 20.170) 28.834 1.321 ( 25.598 14.779 2.121) 29.634 2.247 ( 33.971 19.613 21.895) 44.923 3.064 ( 1.053 0.608 -12.752) 12.810 3.608 ( 17.150 9.902 -8.457) 21.534 4.107 ( 2.354 1.359 3.057) 4.091 4.398 ( 4.395 2.537 -5.391) 7.404 5.013 ( -8.478 -4.895 -4.362) 10.717 5.808 ( -8.556 -4.940 0.822) 9.913 9.785 ( -6.080 -3.510 0.513) 7.039 10.661 ( -13.552 -7.824 -2.555) 15.856 11.399 ( -6.212 -3.586 -23.334) 24.411 11.562 ( -1.155 -0.667 -0.078) 1.336 12.822 ( 10.759 6.212 6.701) 14.116 14.457 ( -5.983 -3.454 22.807) 23.830======================= Grid point 214 (28/144) =======================q-point: ( 0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.704 ( 19.466 11.239 15.719) 27.429 1.907 ( 23.312 13.459 1.086) 26.940 3.061 ( 33.607 19.403 10.869) 40.299 3.094 ( 1.396 0.806 -12.834) 12.934 4.002 ( 14.123 8.154 -14.116) 21.569 4.177 ( 3.488 2.014 2.651) 4.822 4.437 ( -0.409 -0.236 4.225) 4.251 4.906 ( -0.494 -0.285 -3.037) 3.090 5.624 ( -6.605 -3.813 -3.418) 8.357 9.602 ( -9.294 -5.366 -0.197) 10.734 10.295 ( -15.173 -8.760 2.243) 17.663 11.184 ( -11.094 -6.405 -18.517) 22.516 11.545 ( -0.016 -0.009 0.737) 0.737 13.026 ( 6.501 3.753 6.058) 9.646 14.412 ( 0.058 0.033 12.672) 12.673======================= Grid point 215 (29/144) =======================q-point: ( 0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( 18.788 10.847 12.002) 24.793 2.426 ( 20.375 11.763 1.099) 23.553 3.126 ( 1.311 0.757 -11.707) 11.804 3.798 ( 26.754 15.446 4.516) 31.221 4.159 ( -1.650 -0.953 -21.962) 22.044 4.267 ( 3.912 2.259 1.683) 4.821 4.455 ( 2.610 1.507 13.259) 13.597 4.994 ( 7.876 4.547 -0.440) 9.106 5.525 ( -0.966 -0.558 -2.580) 2.811 9.348 ( -11.735 -6.775 0.068) 13.550 9.985 ( -10.360 -5.981 -0.150) 11.964 10.897 ( -12.755 -7.364 -11.389) 18.618 11.567 ( 1.845 1.065 0.665) 2.231 13.143 ( 3.571 2.062 3.452) 5.378 14.408 ( -0.841 -0.486 8.285) 8.341======================= Grid point 216 (30/144) =======================q-point: ( 0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.570 ( 14.379 8.302 6.775) 17.933 2.879 ( 17.728 10.235 0.469) 20.476 3.162 ( 2.045 1.181 -7.488) 7.851 3.949 ( -10.360 -5.982 -7.847) 14.307 4.344 ( 14.290 8.250 -3.957) 16.969 4.353 ( 3.039 1.754 0.181) 3.514 4.511 ( 2.151 1.242 5.863) 6.367 5.237 ( 11.196 6.464 -1.590) 13.026 5.594 ( 6.440 3.718 3.157) 8.079 9.067 ( -11.331 -6.542 0.844) 13.111 9.812 ( -4.085 -2.358 -2.671) 5.420 10.589 ( -12.818 -7.400 -5.799) 15.896 11.625 ( 2.760 1.593 0.095) 3.188 13.210 ( 2.362 1.364 2.073) 3.425 14.364 ( -2.850 -1.645 4.763) 5.789======================= Grid point 217 (31/144) =======================q-point: ( 0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.795 ( 3.752 2.166 -3.991) 5.891 3.255 ( 6.217 3.589 3.573) 8.018 3.265 ( 14.226 8.213 -2.101) 16.561 3.660 ( -12.787 -7.383 -3.965) 15.289 4.402 ( 0.891 0.514 -1.729) 2.012 4.523 ( 2.418 1.396 -3.545) 4.512 4.590 ( 3.789 2.187 4.352) 6.170 5.467 ( 7.155 4.131 -3.754) 9.075 5.786 ( 8.262 4.770 8.285) 12.636 8.840 ( -7.101 -4.100 1.492) 8.334 9.791 ( 2.064 1.192 -4.172) 4.805 10.305 ( -10.569 -6.102 -1.879) 12.348 11.684 ( 1.990 1.149 -0.415) 2.335 13.266 ( 2.481 1.432 2.442) 3.764 14.276 ( -4.387 -2.533 0.763) 5.123======================= Grid point 218 (32/144) =======================q-point: (-0.50 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.767 ( -5.164 -2.982 -9.249) 11.005 3.315 ( -12.354 -7.133 -12.607) 19.038 3.423 ( 6.758 3.902 10.255) 12.886 3.592 ( 9.206 5.315 4.913) 11.710 4.390 ( -1.883 -1.087 -3.881) 4.448 4.563 ( 1.520 0.877 -1.346) 2.211 4.636 ( 0.232 0.134 4.006) 4.015 5.562 ( 0.969 0.560 -4.015) 4.168 5.916 ( 1.655 0.956 10.317) 10.493 8.752 ( -0.046 -0.026 1.694) 1.694 9.871 ( 2.564 1.480 -5.298) 6.070 10.140 ( -0.878 -0.507 1.176) 1.553 11.709 ( -0.015 -0.009 -0.600) 0.600 13.331 ( 3.008 1.737 4.272) 5.505 14.162 ( -5.071 -2.928 -3.615) 6.882======================= Grid point 220 (33/144) =======================q-point: (-0.43 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.577 ( -10.564 -6.099 -7.979) 14.576 3.003 ( -13.463 -7.773 -10.106) 18.541 3.546 ( 3.305 1.908 11.159) 11.794 3.755 ( 3.820 2.205 -2.363) 5.004 4.316 ( -4.154 -2.398 -5.830) 7.549 4.590 ( -3.267 -1.886 2.966) 4.799 4.624 ( 2.625 1.516 3.235) 4.434 5.526 ( -3.745 -2.162 -4.367) 6.146 5.849 ( -6.914 -3.992 11.765) 14.218 8.840 ( 7.242 4.181 1.482) 8.492 9.871 ( -0.321 -0.185 -1.929) 1.964 10.307 ( 12.416 7.168 -0.850) 14.362 11.682 ( -2.201 -1.271 -0.491) 2.589 13.404 ( 2.928 1.691 7.451) 8.183 14.041 ( -5.017 -2.896 -8.053) 9.920======================= Grid point 221 (34/144) =======================q-point: (-0.36 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.274 ( -14.723 -8.500 -4.500) 17.586 2.666 ( -15.212 -8.782 -7.783) 19.212 3.577 ( -0.662 -0.382 9.400) 9.431 3.773 ( -2.170 -1.253 -11.679) 11.945 4.206 ( -4.743 -2.738 -6.412) 8.432 4.412 ( -11.674 -6.740 7.529) 15.440 4.727 ( 5.029 2.904 4.085) 7.100 5.384 ( -8.888 -5.132 -1.696) 10.402 5.649 ( -7.500 -4.330 8.887) 12.409 9.077 ( 12.123 6.999 1.205) 14.050 9.917 ( 4.509 2.603 0.982) 5.298 10.656 ( 16.278 9.398 -3.317) 19.086 11.612 ( -3.465 -2.001 -0.352) 4.017 13.459 ( 1.350 0.779 12.630) 12.726 13.928 ( -4.356 -2.515 -12.639) 13.603======================= Grid point 222 (35/144) =======================q-point: (-0.29 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.887 ( -17.574 -10.146 0.022) 20.292 2.267 ( -18.485 -10.672 -4.358) 21.785 3.518 ( -4.153 -2.398 4.735) 6.740 3.636 ( -10.900 -6.293 -14.771) 19.406 4.047 ( -17.302 -9.990 6.990) 21.167 4.106 ( -3.376 -1.949 -4.363) 5.851 4.829 ( 2.645 1.527 5.060) 5.910 5.105 ( -12.455 -7.191 4.509) 15.072 5.575 ( 1.042 0.601 0.154) 1.213 9.386 ( 13.158 7.597 1.393) 15.257 10.081 ( 9.035 5.217 2.756) 10.791 11.060 ( 17.325 10.002 -6.447) 21.018 11.531 ( -3.032 -1.751 -0.603) 3.553 13.448 ( -2.815 -1.625 18.328) 18.614 13.845 ( -2.202 -1.271 -14.859) 15.075======================= Grid point 223 (36/144) =======================q-point: (-0.21 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.453 ( -18.550 -10.710 5.327) 22.072 1.786 ( -21.748 -12.556 -0.573) 25.119 3.156 ( -28.564 -16.491 8.065) 33.954 3.394 ( -5.887 -3.399 -0.991) 6.869 3.699 ( -12.296 -7.099 -12.077) 18.640 4.049 ( -1.509 -0.871 -1.116) 2.069 4.744 ( -9.262 -5.347 6.747) 12.645 4.966 ( 1.282 0.740 -1.845) 2.365 5.665 ( 5.813 3.356 -1.394) 6.856 9.672 ( 10.412 6.011 2.327) 12.246 10.333 ( 11.781 6.802 1.653) 13.704 11.453 ( 14.858 8.578 -11.220) 20.500 11.482 ( -0.898 -0.519 -1.531) 1.849 13.301 ( -9.887 -5.708 15.323) 19.109 13.853 ( 3.681 2.125 -3.326) 5.397======================= Grid point 224 (37/144) =======================q-point: (-0.14 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( -16.745 -9.668 12.359) 22.948 1.250 ( -22.588 -13.041 5.760) 26.710 2.384 ( -34.776 -20.078 22.519) 46.039 3.255 ( -5.502 -3.177 -5.393) 8.334 3.406 ( -12.229 -7.061 -15.184) 20.736 4.029 ( -0.297 -0.171 1.127) 1.178 4.522 ( -9.427 -5.442 -1.294) 10.962 5.060 ( 6.818 3.936 -3.875) 8.774 5.828 ( 7.716 4.455 1.928) 9.115 9.865 ( 5.707 3.295 3.501) 7.462 10.611 ( 10.224 5.903 -6.387) 13.423 11.491 ( 1.523 0.879 -2.719) 3.238 11.706 ( 4.698 2.713 -18.044) 18.842 12.971 ( -17.537 -10.125 6.024) 21.127 14.082 ( 17.370 10.028 21.947) 29.731======================= Grid point 225 (38/144) =======================q-point: (-0.07 0.00 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.697 ( -9.589 -5.536 23.175) 25.684 0.780 ( -14.264 -8.235 21.682) 27.229 1.560 ( -32.996 -19.051 34.570) 51.447 3.142 ( -3.883 -2.242 -8.366) 9.491 3.155 ( -7.904 -4.563 -12.705) 15.644 4.030 ( 0.299 0.173 2.269) 2.295 4.265 ( -12.434 -7.179 -6.428) 15.731 5.312 ( 13.799 7.967 -11.060) 19.396 6.070 ( 15.407 8.895 17.454) 24.923 9.949 ( 1.580 0.912 3.924) 4.327 10.635 ( -17.127 -9.889 -28.828) 34.960 11.540 ( 2.226 1.285 -3.234) 4.131 11.641 ( -6.982 -4.031 -11.239) 13.832 12.542 ( -15.380 -8.879 0.178) 17.760 14.764 ( 40.595 23.437 38.480) 60.646======================= Grid point 227 (39/144) =======================q-point: ( 0.07 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.041 ( 18.048 12.639 17.730) 28.281 1.131 ( 15.245 22.278 6.486) 27.763 2.098 ( 14.903 36.548 25.666) 47.081 3.123 ( -3.393 6.332 -11.424) 13.495 3.432 ( 13.515 10.604 -9.318) 19.543 4.058 ( 2.907 -0.318 1.672) 3.369 4.417 ( 1.303 10.190 -4.756) 11.320 5.092 ( -6.922 -8.974 -4.457) 12.178 5.871 ( -5.628 -8.501 3.827) 10.889 9.864 ( -5.354 -2.794 2.234) 6.439 10.702 ( -2.328 -9.882 -9.416) 13.847 11.425 ( -7.002 -4.707 -8.324) 11.852 11.680 ( -3.972 4.425 -13.588) 14.832 12.801 ( 5.014 17.544 4.687) 18.839 14.365 ( 1.400 -22.648 28.136) 36.146======================= Grid point 228 (40/144) =======================q-point: ( 0.14 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.497 ( 18.049 13.929 16.210) 27.974 1.692 ( 20.257 20.138 -0.259) 28.565 2.794 ( 23.313 30.411 14.767) 41.066 3.144 ( -2.163 6.803 -12.289) 14.212 3.808 ( 15.874 8.786 -8.446) 20.013 4.120 ( 3.841 0.392 -0.788) 3.941 4.502 ( -1.640 7.253 2.159) 7.743 4.934 ( -3.691 -2.262 -3.681) 5.683 5.690 ( -6.188 -6.138 -2.235) 8.998 9.710 ( -7.855 -4.554 0.585) 9.099 10.429 ( -11.683 -13.167 1.883) 17.703 11.220 ( -6.919 -10.669 -13.577) 18.602 11.628 ( -4.542 2.671 -5.809) 7.842 13.026 ( 2.749 12.496 6.255) 14.242 14.299 ( 6.847 -10.042 14.412) 18.853======================= Grid point 229 (41/144) =======================q-point: ( 0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.968 ( 17.951 14.495 12.968) 26.467 2.229 ( 18.267 17.020 -0.087) 24.968 3.177 ( -2.112 6.942 -11.930) 13.964 3.516 ( 25.398 23.018 5.942) 34.788 4.119 ( 10.477 3.848 -9.030) 14.357 4.175 ( 1.750 -1.916 -6.596) 7.088 4.535 ( -3.106 8.778 10.871) 14.313 4.928 ( 3.385 2.471 -1.027) 4.315 5.546 ( -3.473 -3.474 -3.580) 6.079 9.487 ( -10.782 -6.271 0.072) 12.473 10.096 ( -10.944 -9.991 1.512) 14.896 10.964 ( -7.914 -13.034 -11.423) 19.052 11.602 ( -1.834 3.704 -1.223) 4.310 13.162 ( 0.390 8.751 3.523) 9.442 14.328 ( 5.420 -7.348 9.357) 13.073======================= Grid point 230 (42/144) =======================q-point: ( 0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.418 ( 15.611 13.635 9.889) 22.966 2.690 ( 15.814 12.991 -1.018) 20.491 3.213 ( -1.809 7.451 -9.008) 11.829 4.041 ( 0.210 1.658 -2.261) 2.812 4.170 ( 12.007 8.166 -9.716) 17.472 4.292 ( 5.966 2.473 -0.314) 6.466 4.562 ( -2.962 6.461 8.147) 10.811 5.103 ( 10.143 5.721 0.232) 11.647 5.526 ( 3.413 0.669 -0.317) 3.493 9.209 ( -12.063 -7.016 0.492) 13.963 9.858 ( -6.000 -6.130 -1.276) 8.672 10.677 ( -9.029 -12.820 -6.775) 17.082 11.636 ( 0.377 4.955 -0.097) 4.971 13.231 ( -0.763 6.068 1.372) 6.268 14.326 ( 2.457 -6.911 6.358) 9.707======================= Grid point 231 (43/144) =======================q-point: ( 0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.767 ( 7.601 10.803 3.050) 13.557 3.040 ( 12.473 4.799 -3.309) 13.767 3.306 ( 2.652 12.238 0.035) 12.522 3.841 ( -12.976 -3.761 -5.943) 14.759 4.394 ( 2.531 3.075 -1.842) 4.388 4.477 ( 7.070 4.522 -3.836) 9.227 4.581 ( -0.483 4.552 5.299) 7.002 5.350 ( 10.313 4.162 -2.446) 11.387 5.667 ( 8.940 2.974 5.629) 10.975 8.940 ( -9.698 -5.851 1.139) 11.384 9.761 ( 0.136 -2.574 -3.126) 4.052 10.389 ( -8.846 -11.259 -2.812) 14.591 11.702 ( 0.448 5.633 -0.256) 5.656 13.273 ( -0.272 4.375 1.139) 4.529 14.274 ( -0.330 -6.607 2.852) 7.204======================= Grid point 232 (44/144) =======================q-point: ( 0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.863 ( -4.538 4.187 -7.441) 9.669 3.269 ( 9.641 1.836 2.927) 10.241 3.542 ( 6.138 10.615 7.063) 14.151 3.558 ( -14.190 1.240 -8.014) 16.343 4.432 ( -1.723 2.561 -2.936) 4.260 4.553 ( 1.004 1.300 -2.493) 2.985 4.631 ( 0.910 1.785 4.082) 4.547 5.516 ( 5.028 0.686 -3.695) 6.277 5.842 ( 6.909 0.167 8.725) 11.131 8.772 ( -3.652 -2.588 1.507) 4.723 9.799 ( 4.994 -0.574 -4.242) 6.578 10.157 ( -4.944 -7.536 0.280) 9.017 11.752 ( -1.431 5.146 -0.570) 5.371 13.321 ( 1.147 3.830 2.556) 4.745 14.183 ( -2.327 -6.227 -1.277) 6.769======================= Grid point 233 (45/144) =======================q-point: (-0.50 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.746 ( -10.676 0.774 -7.821) 13.257 3.211 ( -14.823 -2.131 -8.913) 17.427 3.492 ( 5.121 2.299 9.489) 11.025 3.752 ( 2.850 9.448 0.876) 9.907 4.387 ( -4.921 0.618 -5.336) 7.285 4.586 ( 1.500 1.018 -0.948) 2.046 4.635 ( -1.388 0.173 5.121) 5.308 5.546 ( -0.613 -1.862 -3.985) 4.441 5.871 ( -0.996 -5.345 10.411) 11.745 8.770 ( 3.995 1.745 1.449) 4.594 9.845 ( 1.193 -3.529 -3.330) 4.996 10.149 ( 9.130 0.921 0.888) 9.219 11.750 ( -3.859 3.585 -0.611) 5.303 13.394 ( 2.056 4.511 5.048) 7.075 14.068 ( -3.265 -6.095 -5.479) 8.822======================= Grid point 234 (46/144) =======================q-point: (-0.43 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.510 ( -15.791 -0.502 -4.561) 16.444 2.897 ( -17.274 -2.522 -8.689) 19.500 3.575 ( 1.822 0.741 8.106) 8.342 3.826 ( -2.469 4.641 -4.744) 7.081 4.281 ( -6.186 -1.144 -7.233) 9.586 4.530 ( -7.052 -3.475 5.154) 9.401 4.675 ( 3.762 2.949 3.264) 5.789 5.468 ( -5.256 -3.174 -3.929) 7.289 5.713 ( -6.879 -8.839 11.087) 15.760 8.940 ( 10.346 5.360 1.122) 11.705 9.845 ( 3.638 -2.027 -0.338) 4.178 10.418 ( 16.595 3.183 -1.316) 16.949 11.694 ( -5.379 2.019 -0.479) 5.765 13.479 ( 1.007 5.931 8.983) 10.812 13.946 ( -3.004 -6.320 -9.711) 11.969======================= Grid point 235 (47/144) =======================q-point: (-0.36 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.178 ( -20.259 -1.078 -0.073) 20.288 2.538 ( -19.788 -3.438 -6.463) 21.099 3.564 ( -2.676 -1.562 2.912) 4.252 3.768 ( -7.754 1.239 -10.873) 13.412 4.157 ( -5.818 -2.491 -5.249) 8.222 4.278 ( -15.144 -5.173 6.739) 17.364 4.779 ( 4.300 1.872 4.621) 6.584 5.256 ( -12.514 -7.332 3.523) 14.925 5.557 ( -0.933 -4.015 2.684) 4.919 9.222 ( 13.385 6.746 0.964) 15.020 9.948 ( 8.713 0.340 1.812) 8.905 10.768 ( 19.378 1.145 -3.741) 19.769 11.616 ( -5.084 2.107 -0.765) 5.556 13.525 ( -3.424 4.980 14.730) 15.921 13.849 ( -0.820 -4.110 -13.486) 14.122======================= Grid point 236 (48/144) =======================q-point: (-0.29 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.779 ( -22.899 -0.596 5.002) 23.446 2.114 ( -23.606 -3.714 -3.465) 24.147 3.448 ( -7.225 -5.432 -6.446) 11.102 3.504 ( -21.163 -5.898 0.669) 21.980 3.902 ( -14.580 -2.360 1.759) 14.874 4.099 ( -3.964 0.931 -5.770) 7.062 4.816 ( -2.868 -3.493 7.099) 8.416 4.978 ( -6.366 -4.463 1.969) 8.020 5.581 ( 5.069 -0.088 -1.846) 5.396 9.523 ( 12.571 5.177 1.382) 13.666 10.155 ( 12.888 1.881 2.809) 13.324 11.100 ( 18.763 -4.687 -6.432) 20.381 11.583 ( -1.868 5.072 -2.817) 6.095 13.423 ( -8.957 -3.056 12.669) 15.814 13.864 ( 1.501 5.657 -5.871) 8.290======================= Grid point 237 (49/144) =======================q-point: (-0.21 0.07 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( -23.033 2.388 11.106) 25.682 1.627 ( -27.077 -2.225 -0.225) 27.169 2.862 ( -35.427 -10.432 14.681) 39.742 3.283 ( -5.837 -7.209 -8.231) 12.401 3.662 ( -14.991 3.675 -9.645) 18.201 4.063 ( -2.203 2.024 -1.379) 3.294 4.622 ( -8.302 -6.165 3.998) 11.087 4.969 ( 4.204 -0.843 -3.131) 5.309 5.708 ( 8.156 0.649 -1.308) 8.286 9.752 ( 9.009 1.067 2.126) 9.318 10.432 ( 14.935 2.715 0.576) 15.190 11.310 ( 12.377 -7.694 -7.168) 16.240 11.659 ( 3.568 3.578 -9.378) 10.652 13.161 ( -13.709 -7.850 8.184) 17.791 14.018 ( 5.353 13.466 9.590) 17.376======================= Grid point 242 (50/144) =======================q-point: ( 0.14 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( 15.928 17.855 11.058) 26.358 2.117 ( 15.852 20.552 -2.676) 26.093 3.316 ( -2.715 9.586 -11.405) 15.144 3.413 ( 14.714 27.277 6.416) 31.650 3.958 ( 11.279 6.318 0.520) 12.938 4.134 ( 3.142 1.305 -9.949) 10.514 4.692 ( -2.911 10.084 9.133) 13.913 4.924 ( -0.284 1.854 -0.846) 2.057 5.570 ( -4.024 -5.063 -3.148) 7.193 9.570 ( -6.628 -9.303 0.727) 11.446 10.159 ( -8.840 -12.371 2.645) 15.433 10.992 ( -11.003 -11.602 -8.095) 17.922 11.646 ( 0.276 0.062 -3.676) 3.687 13.294 ( -1.728 12.765 3.833) 13.439 14.087 ( 9.820 -10.118 6.778) 15.644======================= Grid point 243 (51/144) =======================q-point: ( 0.21 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.291 ( 15.637 16.341 9.652) 24.591 2.583 ( 14.111 16.958 -2.832) 22.243 3.351 ( -3.353 8.900 -9.013) 13.103 3.937 ( 16.214 15.172 -0.269) 22.207 4.126 ( 2.222 0.330 -1.274) 2.583 4.230 ( 5.395 6.874 -8.486) 12.180 4.707 ( -4.484 5.988 8.488) 11.314 5.025 ( 5.291 7.641 3.012) 9.770 5.491 ( -0.104 -1.687 -2.628) 3.124 9.325 ( -9.620 -9.619 0.348) 13.608 9.901 ( -7.221 -8.552 0.532) 11.206 10.688 ( -8.698 -13.458 -5.412) 16.914 11.678 ( 0.997 3.968 -1.017) 4.216 13.360 ( -3.887 9.998 -0.391) 10.734 14.140 ( 7.739 -10.313 6.562) 14.468======================= Grid point 244 (52/144) =======================q-point: ( 0.29 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.711 ( 13.346 14.120 8.289) 21.124 2.940 ( 8.252 11.217 -6.266) 15.271 3.403 ( -0.300 9.688 -1.876) 9.873 4.007 ( -7.264 -0.898 -3.538) 8.129 4.355 ( 9.118 7.019 -10.801) 15.782 4.402 ( 5.585 7.378 2.420) 9.565 4.684 ( -3.949 5.227 5.773) 8.732 5.220 ( 8.176 5.439 1.334) 9.910 5.547 ( 6.368 1.118 1.602) 6.661 9.049 ( -10.069 -8.597 0.663) 13.256 9.743 ( -2.552 -4.886 -1.564) 5.730 10.403 ( -7.637 -13.331 -2.188) 15.519 11.757 ( 1.305 6.693 -0.218) 6.822 13.373 ( -4.200 7.300 -1.564) 8.566 14.149 ( 4.796 -9.680 4.603) 11.743======================= Grid point 245 (53/144) =======================q-point: ( 0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.998 ( -0.849 10.709 -1.459) 10.841 3.120 ( 9.205 3.875 -0.927) 10.030 3.558 ( 4.166 9.181 7.641) 12.651 3.839 ( -12.064 5.330 -8.374) 15.623 4.487 ( 0.603 5.636 -2.645) 6.255 4.534 ( 2.864 1.162 -3.312) 4.530 4.679 ( -2.749 4.953 3.902) 6.879 5.405 ( 7.814 1.285 -2.053) 8.181 5.696 ( 8.387 -0.628 5.624) 10.117 8.821 ( -6.306 -5.705 1.012) 8.564 9.711 ( 2.814 -2.191 -2.427) 4.314 10.153 ( -5.585 -11.221 0.291) 12.538 11.843 ( -0.550 7.618 -0.373) 7.647 13.378 ( -2.261 5.676 -0.207) 6.114 14.112 ( 1.704 -8.711 1.036) 8.936======================= Grid point 246 (54/144) =======================q-point: ( 0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.951 ( -9.203 4.052 -6.761) 12.117 3.341 ( 6.605 5.083 5.484) 9.977 3.522 ( -10.750 -0.810 1.110) 10.837 3.853 ( -0.459 14.454 -2.570) 14.687 4.495 ( -4.192 2.534 -4.657) 6.759 4.574 ( 1.004 1.279 -1.627) 2.300 4.676 ( -2.349 2.915 4.052) 5.516 5.504 ( 3.329 -1.456 -3.139) 4.801 5.782 ( 4.045 -5.926 7.581) 10.438 8.731 ( 0.690 -1.446 1.086) 1.936 9.762 ( 3.705 -2.945 -2.688) 5.443 10.019 ( 2.656 -5.423 1.974) 6.353 11.877 ( -3.942 6.429 -0.617) 7.566 13.422 ( 0.646 6.013 2.147) 6.417 14.032 ( -0.853 -8.207 -2.786) 8.709======================= Grid point 248 (55/144) =======================q-point: (-0.50 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.787 ( -13.176 2.929 -3.662) 13.985 3.219 ( -18.126 2.161 -5.512) 19.068 3.518 ( 4.985 0.374 6.522) 8.217 3.953 ( -2.977 9.318 -1.036) 9.836 4.407 ( -7.525 1.154 -8.240) 11.219 4.583 ( -1.749 -0.915 1.294) 2.361 4.671 ( -0.255 3.075 4.169) 5.187 5.502 ( -1.350 -1.972 -3.548) 4.278 5.703 ( -3.107 -10.609 9.399) 14.510 8.817 ( 7.998 2.521 0.858) 8.430 9.758 ( 2.147 -4.282 -0.988) 4.891 10.158 ( 13.677 -0.228 0.944) 13.712 11.835 ( -6.568 4.105 -0.523) 7.763 13.524 ( 2.334 8.193 4.747) 9.752 13.915 ( -2.359 -8.609 -6.020) 10.766======================= Grid point 249 (56/144) =======================q-point: (-0.43 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.538 ( -18.089 2.747 1.149) 18.332 2.891 ( -20.374 1.432 -6.481) 21.428 3.563 ( 0.608 -2.006 1.303) 2.468 3.945 ( -6.545 6.396 -2.315) 9.439 4.262 ( -8.395 -0.728 -10.485) 13.451 4.461 ( -9.604 -2.873 4.695) 11.070 4.734 ( 2.891 2.525 4.043) 5.575 5.390 ( -9.680 -5.522 2.002) 11.322 5.524 ( -1.923 -7.269 4.493) 8.759 9.046 ( 12.825 4.379 0.548) 13.563 9.797 ( 6.416 -2.423 0.384) 6.870 10.438 ( 17.281 -0.807 -0.838) 17.320 11.745 ( -6.717 2.423 -0.505) 7.158 13.646 ( -1.541 8.682 10.017) 13.345 13.792 ( 0.414 -7.128 -10.281) 12.517======================= Grid point 250 (57/144) =======================q-point: (-0.36 0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.204 ( -22.243 3.028 6.187) 23.285 2.524 ( -22.677 1.675 -5.040) 23.291 3.490 ( -4.347 -5.575 -6.523) 9.619 3.830 ( -15.268 4.263 -4.493) 16.476 4.106 ( -8.380 -1.152 2.424) 8.799 4.226 ( -10.860 -0.570 -4.520) 11.777 4.791 ( 1.628 -1.153 5.409) 5.765 5.097 ( -12.398 -7.054 6.345) 15.612 5.498 ( 2.696 -1.571 -2.146) 3.787 9.330 ( 13.816 3.028 0.531) 14.154 9.936 ( 11.146 -1.294 1.704) 11.349 10.733 ( 17.549 -3.137 -3.879) 18.244 11.668 ( -4.008 2.015 -1.378) 4.692 13.533 ( -7.912 -6.376 2.976) 10.588 13.890 ( 4.345 9.926 0.481) 10.846======================= Grid point 258 (58/144) =======================q-point: ( 0.21 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.613 ( 13.289 14.184 5.626) 20.234 2.924 ( 10.561 16.164 -4.874) 19.914 3.499 ( -1.986 4.593 -2.307) 5.511 4.049 ( 3.371 1.361 1.119) 3.804 4.270 ( 8.058 9.304 -13.961) 18.612 4.415 ( 3.538 9.431 2.068) 10.283 4.762 ( -0.622 0.102 4.682) 4.725 5.236 ( -0.493 11.726 6.983) 13.657 5.478 ( 1.806 0.276 -1.564) 2.405 9.097 ( -6.780 -12.022 0.320) 13.806 9.755 ( -4.772 -5.385 -0.125) 7.196 10.411 ( -8.999 -13.354 -1.059) 16.138 11.777 ( 3.739 5.669 -0.359) 6.801 13.558 ( -6.302 8.909 -3.945) 11.604 13.922 ( 8.053 -10.424 5.116) 14.131======================= Grid point 259 (59/144) =======================q-point: ( 0.29 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.963 ( 12.018 9.654 4.592) 16.085 3.164 ( -0.790 10.542 -6.374) 12.345 3.560 ( 4.090 5.059 6.501) 9.197 4.052 ( -4.662 5.289 -4.427) 8.325 4.482 ( 5.104 3.476 -7.109) 9.417 4.533 ( 1.403 6.534 -1.561) 6.863 4.776 ( -0.377 4.000 2.692) 4.836 5.325 ( 1.930 4.729 2.986) 5.916 5.556 ( 5.857 -0.723 1.590) 6.112 8.864 ( -6.461 -8.881 0.473) 10.993 9.666 ( -0.622 -2.315 -0.881) 2.554 10.138 ( -6.658 -12.161 1.049) 13.904 11.905 ( 2.558 7.394 -0.165) 7.826 13.519 ( -6.108 6.570 -3.570) 9.655 13.948 ( 5.841 -9.335 3.170) 11.459======================= Grid point 260 (60/144) =======================q-point: ( 0.36 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.141 ( -6.033 3.719 -6.152) 9.385 3.246 ( 8.117 7.033 6.641) 12.628 3.655 ( -1.654 2.388 7.603) 8.139 4.050 ( -4.448 12.223 -6.867) 14.709 4.518 ( 0.580 -2.219 -2.431) 3.343 4.610 ( -0.237 4.895 -2.357) 5.438 4.801 ( -4.469 7.454 0.640) 8.715 5.413 ( 4.849 -0.190 -1.006) 4.956 5.629 ( 5.372 -5.827 3.994) 8.875 8.713 ( -2.036 -4.532 0.564) 5.000 9.679 ( 2.959 -0.702 -0.726) 3.126 9.940 ( -2.199 -9.138 2.223) 9.658 11.997 ( -1.127 6.768 -0.435) 6.875 13.502 ( -2.594 6.296 -0.885) 6.866 13.930 ( 2.409 -8.689 -0.463) 9.028======================= Grid point 261 (61/144) =======================q-point: (-0.57 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.030 ( -10.034 3.814 -3.044) 11.158 3.417 ( 5.417 -0.684 5.001) 7.404 3.539 ( -12.084 4.221 2.675) 13.077 4.108 ( -3.611 9.288 -2.891) 10.376 4.498 ( -0.566 -1.399 -4.610) 4.851 4.626 ( -2.409 2.626 -1.976) 4.075 4.765 ( -6.362 5.945 1.351) 8.811 5.476 ( 2.486 -0.651 -1.966) 3.236 5.608 ( 1.291 -10.290 5.775) 11.871 8.711 ( 4.775 -0.503 0.509) 4.828 9.694 ( 0.402 -3.122 -0.304) 3.162 9.938 ( 9.120 -2.567 2.320) 9.755 11.993 ( -5.592 4.336 -0.504) 7.094 13.566 ( 1.728 7.572 1.076) 7.841 13.856 ( -0.727 -8.438 -2.881) 8.946======================= Grid point 262 (62/144) =======================q-point: (-0.50 0.21 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.861 ( -13.892 4.242 0.641) 14.540 3.245 ( -16.202 -1.112 -3.781) 16.675 3.529 ( 0.876 1.290 5.038) 5.274 4.092 ( -4.440 2.995 -1.132) 5.474 4.434 ( -7.825 1.730 -10.454) 13.172 4.565 ( -5.314 -0.984 0.051) 5.405 4.745 ( -1.259 3.769 3.298) 5.164 5.464 ( -5.047 -10.513 7.103) 13.654 5.489 ( -0.705 0.474 -1.386) 1.625 8.861 ( 10.844 1.392 0.368) 10.939 9.686 ( 2.870 -2.423 -0.196) 3.761 10.144 ( 14.498 -0.772 1.371) 14.583 11.900 ( -7.820 1.897 -0.275) 8.051 13.695 ( 3.401 -1.468 -4.842) 6.096 13.750 ( -1.993 2.296 3.524) 4.655======================= Grid point 273 (63/144) =======================q-point: ( 0.29 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.116 ( 8.509 5.793 0.267) 10.297 3.330 ( -5.118 3.984 -0.007) 6.486 3.639 ( 6.357 3.728 7.931) 10.827 4.189 ( 1.528 6.806 -4.033) 8.057 4.484 ( -0.440 -2.388 -3.910) 4.603 4.647 ( 1.121 3.236 -1.686) 3.817 4.877 ( 6.178 6.036 -2.042) 8.875 5.413 ( -4.823 3.750 3.623) 7.103 5.506 ( 1.954 -4.067 0.320) 4.523 8.707 ( -3.233 -5.724 0.265) 6.579 9.653 ( 0.056 1.105 0.411) 1.181 9.912 ( -5.393 -9.458 2.386) 11.146 12.041 ( 3.175 5.233 -0.356) 6.132 13.631 ( -4.165 3.600 -3.209) 6.373 13.786 ( 3.468 -5.452 1.232) 6.578======================= Grid point 274 (64/144) =======================q-point: ( 0.36 0.29 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.213 ( -5.441 3.590 -1.033) 6.600 3.317 ( 4.423 -0.616 3.171) 5.477 3.705 ( -2.595 2.234 7.840) 8.555 4.270 ( -3.709 8.299 -4.490) 10.138 4.441 ( 2.246 -4.855 -3.422) 6.350 4.673 ( -0.563 1.312 -0.137) 1.434 4.971 ( -5.244 7.209 -3.648) 9.633 5.416 ( 3.218 0.955 0.257) 3.366 5.477 ( 1.630 -7.565 2.474) 8.125 8.646 ( 0.979 -1.728 0.193) 1.996 9.687 ( -0.535 1.448 1.151) 1.926 9.788 ( 2.832 -5.198 2.456) 6.409 12.099 ( -1.647 2.772 -0.490) 3.261 13.632 ( -1.449 5.894 -1.025) 6.155 13.766 ( 1.844 -6.730 -1.233) 7.086======================= Grid point 422 (65/144) =======================q-point: ( 0.00 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.236 ( 0.000 -0.000 28.327) 28.327 1.236 ( 0.000 0.000 28.327) 28.327 2.023 ( -0.000 0.000 47.023) 47.023 2.788 ( -0.000 -0.000 -16.923) 16.923 2.788 ( 0.000 -0.000 -16.923) 16.923 4.100 ( 0.000 -0.000 2.564) 2.564 4.100 ( 0.000 0.000 2.564) 2.564 4.865 ( 0.000 0.000 -34.868) 34.868 6.800 ( -0.000 0.000 10.182) 10.182 10.035 ( 0.000 0.000 4.454) 4.454 10.035 ( 0.000 0.000 4.454) 4.454 11.511 ( 0.000 0.000 -3.766) 3.766 11.511 ( -0.000 0.000 -3.766) 3.766 12.329 ( 0.000 0.000 -0.984) 0.984 15.584 ( -0.000 -0.000 1.227) 1.227======================= Grid point 423 (66/144) =======================q-point: ( 0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.207 ( 4.929 2.846 26.704) 27.304 1.416 ( 10.251 5.918 26.371) 28.905 2.258 ( 16.978 9.802 37.003) 41.875 2.747 ( -0.508 -0.293 -17.296) 17.306 2.983 ( 12.753 7.363 -15.152) 21.129 4.120 ( 1.078 0.622 2.145) 2.480 4.187 ( 6.958 4.017 1.447) 8.163 4.827 ( -2.855 -1.648 -29.906) 30.087 6.400 ( -24.675 -14.246 12.726) 31.206 9.961 ( -4.517 -2.608 4.083) 6.624 10.407 ( 18.957 10.945 -4.386) 22.325 11.381 ( -9.876 -5.702 -3.893) 12.050 11.534 ( 0.485 0.280 -3.331) 3.378 12.521 ( 14.845 8.571 -0.963) 17.169 15.254 ( -21.940 -12.667 9.352) 27.005======================= Grid point 424 (67/144) =======================q-point: ( 0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.496 ( 17.836 10.298 15.463) 25.754 1.706 ( 13.785 7.959 22.586) 27.632 2.733 ( 21.745 12.554 19.423) 31.744 2.760 ( 1.526 0.881 -16.402) 16.497 3.343 ( 16.175 9.339 -11.881) 22.136 4.154 ( 1.841 1.063 1.433) 2.564 4.382 ( 8.750 5.052 2.704) 10.460 4.766 ( -1.194 -0.689 -18.437) 18.488 5.885 ( -17.416 -10.055 5.521) 20.854 9.822 ( -7.208 -4.162 2.910) 8.818 10.647 ( -0.220 -0.127 0.972) 1.005 11.074 ( -13.656 -7.884 -9.595) 18.458 11.538 ( 0.025 0.014 -2.089) 2.089 12.902 ( 14.324 8.270 1.651) 16.622 14.794 ( -14.154 -8.172 10.168) 19.249======================= Grid point 425 (68/144) =======================q-point: ( 0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.971 ( 20.711 11.957 6.575) 24.802 2.056 ( 15.158 8.752 17.234) 24.563 2.817 ( 3.246 1.874 -13.386) 13.901 3.249 ( 20.594 11.890 -3.361) 24.016 3.696 ( 13.025 7.520 -3.494) 15.441 4.208 ( 2.583 1.491 0.319) 2.999 4.584 ( 7.418 4.283 7.875) 11.635 4.806 ( 4.991 2.881 -7.327) 9.322 5.572 ( -8.873 -5.123 -0.999) 10.294 9.618 ( -9.826 -5.673 1.685) 11.471 10.399 ( -16.783 -9.690 7.712) 20.857 10.851 ( -6.386 -3.687 -13.581) 15.453 11.544 ( 0.616 0.356 -0.807) 1.075 13.147 ( 6.556 3.785 4.939) 9.039 14.581 ( -5.115 -2.953 3.799) 7.022======================= Grid point 426 (69/144) =======================q-point: ( 0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.394 ( 12.251 7.073 7.742) 16.127 2.438 ( 18.124 10.464 0.717) 20.940 2.926 ( 6.480 3.741 -5.450) 9.257 3.636 ( 10.321 5.959 -23.549) 26.393 4.001 ( 13.687 7.902 10.311) 18.871 4.272 ( 2.630 1.518 -1.189) 3.261 4.670 ( -0.323 -0.186 7.207) 7.217 5.005 ( 10.393 6.001 0.669) 12.020 5.498 ( 3.415 1.972 0.879) 4.040 9.361 ( -11.502 -6.641 1.123) 13.329 10.017 ( -13.730 -7.927 3.029) 16.141 10.685 ( -7.973 -4.603 -8.273) 12.377 11.572 ( 1.759 1.015 -0.165) 2.037 13.247 ( 2.582 1.491 5.661) 6.399 14.487 ( -3.724 -2.150 -0.428) 4.321======================= Grid point 427 (70/144) =======================q-point: ( 0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.597 ( 4.697 2.712 -4.865) 7.286 2.821 ( 13.695 7.907 -6.093) 16.946 3.143 ( 11.367 6.563 6.428) 14.615 3.748 ( 0.206 0.119 -10.884) 10.886 4.300 ( 9.739 5.623 2.304) 11.479 4.323 ( 1.484 0.857 -2.967) 3.426 4.636 ( -0.807 -0.466 4.306) 4.406 5.248 ( 9.724 5.614 1.201) 11.292 5.699 ( 11.574 6.683 7.283) 15.221 9.090 ( -10.753 -6.208 1.333) 12.488 9.777 ( -6.298 -3.636 -0.610) 7.298 10.475 ( -9.413 -5.435 -4.664) 11.828 11.623 ( 2.341 1.351 -0.239) 2.713 13.297 ( 2.002 1.156 5.473) 5.941 14.380 ( -5.368 -3.099 -2.906) 6.846======================= Grid point 428 (71/144) =======================q-point: ( 0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.641 ( -0.499 -0.288 -8.981) 8.999 3.054 ( 4.654 2.687 -14.760) 15.707 3.422 ( 11.142 6.433 10.796) 16.796 3.713 ( -1.202 -0.694 6.050) 6.207 4.333 ( -0.853 -0.492 -4.894) 4.992 4.449 ( 3.615 2.087 -2.843) 5.051 4.661 ( 2.210 1.276 2.456) 3.542 5.445 ( 6.182 3.569 0.487) 7.155 5.967 ( 9.700 5.600 9.059) 14.406 8.876 ( -6.686 -3.860 1.842) 7.937 9.711 ( 0.314 0.181 -3.238) 3.259 10.263 ( -7.633 -4.407 -1.717) 8.979 11.674 ( 1.677 0.968 -0.588) 2.024 13.354 ( 2.853 1.647 5.394) 6.320 14.234 ( -6.724 -3.882 -4.541) 8.995======================= Grid point 429 (72/144) =======================q-point: (-0.50 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.585 ( -4.146 -2.394 -7.883) 9.223 3.014 ( -6.950 -4.013 -14.579) 16.642 3.646 ( 7.389 4.266 11.092) 13.994 3.740 ( 2.377 1.372 8.313) 8.754 4.279 ( -3.626 -2.094 -6.844) 8.024 4.514 ( 2.490 1.437 -3.142) 4.259 4.705 ( 1.124 0.649 2.234) 2.584 5.523 ( 0.258 0.149 -0.307) 0.428 6.115 ( 2.140 1.236 8.563) 8.912 8.793 ( -0.056 -0.032 2.101) 2.102 9.752 ( 1.997 1.153 -5.702) 6.151 10.163 ( 0.426 0.246 0.939) 1.060 11.695 ( -0.019 -0.011 -0.762) 0.763 13.433 ( 3.726 2.151 5.046) 6.632 14.072 ( -6.598 -3.809 -4.650) 8.926======================= Grid point 431 (73/144) =======================q-point: (-0.43 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.446 ( -7.461 -4.307 -4.473) 9.707 2.795 ( -10.465 -6.042 -9.090) 15.121 3.743 ( -3.261 -1.882 1.237) 3.963 3.758 ( 1.632 0.942 9.113) 9.306 4.173 ( -4.669 -2.696 -7.586) 9.307 4.584 ( 2.894 1.671 -1.937) 3.862 4.709 ( -0.276 -0.159 2.805) 2.823 5.463 ( -4.914 -2.837 -1.706) 5.925 6.060 ( -6.580 -3.799 8.272) 11.232 8.876 ( 6.864 3.963 1.849) 8.139 9.795 ( 2.523 1.457 -4.762) 5.582 10.292 ( 9.413 5.435 -0.791) 10.898 11.671 ( -1.943 -1.122 -0.562) 2.313 13.525 ( 3.821 2.206 2.999) 5.335 13.931 ( -5.157 -2.977 -1.358) 6.108======================= Grid point 432 (74/144) =======================q-point: (-0.36 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.233 ( -10.375 -5.990 0.565) 11.993 2.534 ( -11.475 -6.625 -4.130) 13.879 3.582 ( -9.660 -5.577 -6.751) 13.038 3.704 ( -6.119 -3.533 1.262) 7.178 4.092 ( -1.819 -1.050 -2.903) 3.584 4.538 ( -7.561 -4.365 3.981) 9.596 4.767 ( 4.552 2.628 0.187) 5.259 5.313 ( -7.113 -4.106 -4.097) 9.178 5.832 ( -11.432 -6.600 7.608) 15.236 9.103 ( 11.744 6.780 1.211) 13.614 9.906 ( 7.001 4.042 -2.039) 8.337 10.562 ( 12.584 7.265 -5.365) 15.489 11.607 ( -3.224 -1.862 -0.085) 3.724 13.603 ( 2.202 1.271 -4.195) 4.906 13.834 ( -2.545 -1.469 8.882) 9.355======================= Grid point 433 (75/144) =======================q-point: (-0.29 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.959 ( -12.414 -7.167 6.801) 15.866 2.241 ( -13.357 -7.712 2.643) 15.648 3.319 ( -11.753 -6.786 -14.662) 19.979 3.504 ( -9.824 -5.672 -6.493) 13.070 4.072 ( -0.242 -0.140 1.508) 1.534 4.242 ( -17.182 -9.920 9.933) 22.187 4.837 ( 0.218 0.126 -2.876) 2.887 5.136 ( -8.440 -4.873 -2.287) 10.011 5.603 ( -5.259 -3.037 2.387) 6.525 9.408 ( 13.291 7.673 0.662) 15.361 10.119 ( 10.394 6.001 0.887) 12.035 10.873 ( 13.287 7.671 -10.627) 18.664 11.527 ( -3.254 -1.879 0.274) 3.768 13.575 ( -5.210 -3.008 -9.308) 11.083 13.858 ( 5.151 2.974 18.457) 19.392======================= Grid point 434 (76/144) =======================q-point: (-0.21 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.656 ( -12.634 -7.294 13.760) 20.054 1.897 ( -15.218 -8.786 11.921) 21.235 3.041 ( -11.670 -6.738 -17.311) 21.938 3.266 ( -9.761 -5.636 -10.947) 15.712 3.744 ( -23.725 -13.698 13.959) 30.747 4.071 ( 0.105 0.061 2.804) 2.806 4.766 ( -6.813 -3.933 -6.762) 10.373 4.904 ( -8.774 -5.066 -2.006) 10.328 5.640 ( 7.403 4.274 -0.868) 8.592 9.707 ( 11.322 6.537 0.860) 13.102 10.365 ( 9.362 5.405 1.889) 10.974 11.177 ( 11.765 6.792 -14.221) 19.667 11.464 ( -1.858 -1.073 -0.073) 2.147 13.362 ( -12.698 -7.331 -4.444) 15.321 14.079 ( 13.910 8.031 18.542) 24.532======================= Grid point 435 (77/144) =======================q-point: (-0.14 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( -9.766 -5.638 20.864) 23.716 1.553 ( -12.684 -7.323 22.425) 26.784 2.732 ( -15.602 -9.008 -0.496) 18.022 3.053 ( -8.011 -4.625 -13.784) 16.600 3.187 ( -20.766 -11.989 5.272) 24.551 4.077 ( 0.339 0.196 2.977) 3.002 4.506 ( -12.657 -7.307 -1.101) 14.656 4.808 ( -0.559 -0.323 -18.733) 18.744 5.917 ( 15.922 9.192 5.369) 19.153 9.927 ( 6.877 3.971 2.103) 8.215 10.509 ( 1.197 0.691 -2.226) 2.621 11.400 ( 6.498 3.752 -12.296) 14.405 11.445 ( 0.301 0.174 -1.406) 1.449 12.973 ( -19.457 -11.233 -2.379) 22.592 14.545 ( 25.271 14.590 18.989) 34.815======================= Grid point 436 (78/144) =======================q-point: (-0.07 0.00 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( -3.300 -1.905 26.553) 26.825 1.336 ( -5.378 -3.105 29.434) 30.082 2.288 ( -19.014 -10.978 33.355) 39.932 2.847 ( -7.928 -4.577 -14.553) 17.193 2.890 ( -5.584 -3.224 -15.706) 16.978 4.087 ( 0.497 0.287 2.827) 2.885 4.230 ( -9.572 -5.526 0.458) 11.062 4.834 ( 1.992 1.150 -29.995) 30.083 6.405 ( 24.033 13.876 12.653) 30.500 10.032 ( 2.087 1.205 3.673) 4.393 10.337 ( -16.055 -9.269 -4.477) 19.072 11.472 ( 1.659 0.958 -3.009) 3.567 11.494 ( 2.118 1.223 -5.811) 6.305 12.523 ( -15.557 -8.982 -1.269) 18.008 15.210 ( 27.007 15.592 11.254) 33.153======================= Grid point 438 (79/144) =======================q-point: ( 0.07 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.364 ( 9.706 11.754 19.673) 24.887 1.545 ( 11.911 8.250 25.387) 29.231 2.607 ( 9.455 18.991 14.495) 25.693 2.851 ( -3.922 10.856 -10.255) 15.440 3.184 ( 14.044 12.872 -10.147) 21.585 4.105 ( 2.425 -0.902 2.518) 3.610 4.383 ( 2.765 12.841 0.339) 13.139 4.792 ( -1.982 -0.873 -21.997) 22.103 6.015 ( -11.918 -18.723 7.873) 23.549 9.917 ( -6.917 -3.476 2.735) 8.210 10.565 ( 6.805 1.326 -3.126) 7.605 11.258 ( -14.268 -6.186 -6.376) 16.808 11.534 ( 1.676 -0.225 -4.401) 4.714 12.827 ( 8.962 19.050 -0.561) 21.060 14.805 ( -6.390 -26.221 14.515) 30.644======================= Grid point 439 (80/144) =======================q-point: ( 0.14 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.768 ( 17.518 15.272 8.849) 24.868 1.886 ( 14.927 10.282 20.654) 27.480 2.837 ( 0.960 7.304 -15.518) 17.178 3.082 ( 12.721 17.304 2.645) 21.639 3.580 ( 12.860 14.399 -3.643) 19.646 4.149 ( 3.600 -0.829 2.039) 4.220 4.572 ( 3.608 11.823 3.859) 12.950 4.784 ( 0.947 2.816 -11.120) 11.510 5.669 ( -9.909 -9.914 0.419) 14.023 9.732 ( -8.782 -5.336 1.499) 10.384 10.517 ( -7.226 -11.306 6.683) 14.990 10.935 ( -11.097 -6.260 -12.693) 17.984 11.553 ( 0.286 1.225 -2.673) 2.954 13.123 ( 4.947 11.915 2.928) 13.229 14.539 ( -0.118 -14.670 8.289) 16.850======================= Grid point 440 (81/144) =======================q-point: ( 0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.236 ( 17.391 13.149 2.176) 21.910 2.266 ( 13.890 11.943 14.281) 23.228 2.932 ( 1.222 9.150 -10.842) 14.240 3.489 ( 14.644 10.537 -17.207) 24.931 3.905 ( 8.391 12.159 5.759) 15.856 4.219 ( 4.444 0.478 1.427) 4.692 4.710 ( -0.213 6.231 5.285) 8.173 4.914 ( 7.261 8.013 -0.115) 10.813 5.480 ( -2.241 -3.410 -1.993) 4.541 9.495 ( -10.720 -6.734 0.634) 12.675 10.169 ( -14.059 -11.843 5.346) 19.144 10.736 ( -5.670 -7.326 -9.738) 13.440 11.580 ( 0.483 2.923 -1.052) 3.144 13.257 ( 0.551 6.277 4.785) 7.912 14.446 ( 1.882 -9.253 2.175) 9.690======================= Grid point 441 (82/144) =======================q-point: ( 0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.572 ( 6.472 10.187 -0.383) 12.075 2.648 ( 15.252 10.013 1.142) 18.281 3.096 ( 5.368 12.155 -0.817) 13.313 3.746 ( 3.840 5.186 -19.635) 20.668 4.157 ( 9.953 4.958 5.668) 12.481 4.317 ( 3.615 4.541 0.557) 5.831 4.699 ( -4.541 2.577 4.366) 6.806 5.143 ( 8.450 7.047 2.191) 11.219 5.553 ( 9.756 3.010 3.664) 10.848 9.222 ( -11.343 -7.096 0.686) 13.397 9.857 ( -8.911 -7.418 1.119) 11.649 10.544 ( -6.725 -8.527 -5.435) 12.144 11.631 ( 0.838 4.543 -0.358) 4.634 13.304 ( -0.302 3.658 4.757) 6.008 14.376 ( -0.314 -7.961 -1.209) 8.059======================= Grid point 442 (83/144) =======================q-point: ( 0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.701 ( -1.298 7.357 -7.229) 10.396 2.977 ( 10.403 7.910 -5.680) 14.250 3.354 ( 7.569 12.986 5.906) 16.149 3.757 ( -3.808 0.527 -2.385) 4.524 4.324 ( 4.341 1.766 -3.811) 6.041 4.422 ( 2.161 4.228 -1.148) 4.885 4.665 ( -1.301 2.700 2.703) 4.036 5.351 ( 8.059 4.047 1.192) 9.096 5.807 ( 12.783 3.266 7.886) 15.371 8.967 ( -8.947 -5.876 1.314) 10.785 9.709 ( -1.836 -2.844 -1.682) 3.780 10.330 ( -7.046 -8.077 -2.452) 10.995 11.694 ( 0.198 5.408 -0.442) 5.429 13.340 ( 0.938 2.791 4.649) 5.503 14.265 ( -3.073 -7.598 -3.425) 8.883======================= Grid point 443 (84/144) =======================q-point: ( 0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.703 ( -5.888 5.996 -6.854) 10.844 3.123 ( -3.353 4.964 -14.413) 15.609 3.574 ( 4.853 6.072 8.903) 11.819 3.734 ( 1.676 3.875 9.066) 10.001 4.345 ( -3.704 1.726 -5.560) 6.901 4.487 ( 2.370 1.575 -3.469) 4.487 4.695 ( 0.983 1.777 2.083) 2.909 5.487 ( 3.990 0.549 0.202) 4.033 6.019 ( 8.459 -0.922 8.125) 11.765 8.808 ( -3.237 -2.827 1.835) 4.673 9.711 ( 2.681 -0.276 -4.000) 4.823 10.161 ( -2.905 -5.088 0.304) 5.867 11.738 ( -1.591 5.072 -0.693) 5.361 13.401 ( 2.618 2.870 4.628) 6.042 14.119 ( -4.574 -6.927 -4.568) 9.475======================= Grid point 444 (85/144) =======================q-point: (-0.50 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.622 ( -9.778 5.573 -3.782) 11.873 2.981 ( -13.675 1.285 -12.100) 18.305 3.678 ( 3.964 -1.363 8.259) 9.262 3.830 ( -0.333 7.037 6.365) 9.494 4.253 ( -6.467 -0.848 -7.552) 9.978 4.549 ( 2.808 1.925 -2.676) 4.330 4.716 ( -0.082 0.612 2.404) 2.482 5.498 ( -1.665 -2.271 -0.894) 2.954 6.063 ( 0.398 -6.261 7.759) 9.978 8.806 ( 3.976 1.234 1.853) 4.557 9.753 ( 2.354 -0.973 -4.947) 5.564 10.172 ( 7.044 0.546 1.045) 7.142 11.736 ( -3.716 3.730 -0.641) 5.304 13.489 ( 3.475 3.375 3.584) 6.026 13.971 ( -4.322 -5.734 -3.254) 7.883======================= Grid point 445 (86/144) =======================q-point: (-0.43 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.469 ( -14.105 5.949 0.633) 15.322 2.720 ( -14.865 -1.243 -7.721) 16.797 3.645 ( -4.088 -5.708 -0.329) 7.028 3.829 ( -6.787 4.089 2.994) 8.471 4.130 ( -4.389 -1.803 -6.199) 7.806 4.592 ( -1.486 -1.281 0.585) 2.047 4.729 ( 1.957 2.305 1.739) 3.488 5.396 ( -5.966 -3.151 -2.744) 7.283 5.913 ( -6.980 -10.148 7.751) 14.553 8.967 ( 10.108 4.670 1.325) 11.214 9.809 ( 5.649 -0.137 -2.940) 6.369 10.380 ( 12.840 2.784 -2.270) 13.333 11.686 ( -5.187 2.185 -0.272) 5.635 13.584 ( 2.760 3.432 -1.191) 4.562 13.857 ( -2.693 -3.688 3.497) 5.752======================= Grid point 446 (87/144) =======================q-point: (-0.36 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.238 ( -18.373 5.804 5.379) 20.005 2.437 ( -14.644 -2.766 -2.167) 15.059 3.440 ( -9.963 -7.446 -9.447) 15.619 3.667 ( -12.220 -0.721 -5.540) 13.437 4.081 ( -0.734 -0.053 0.135) 0.748 4.431 ( -12.120 -5.499 6.470) 14.798 4.813 ( 2.922 1.436 -0.565) 3.305 5.243 ( -7.820 -2.323 -3.642) 8.934 5.656 ( -7.741 -9.931 5.496) 13.739 9.239 ( 13.424 6.077 0.560) 14.746 9.965 ( 10.842 1.641 -0.168) 10.967 10.652 ( 14.752 1.162 -6.788) 16.281 11.607 ( -5.359 1.503 -0.074) 5.566 13.615 ( -1.962 -1.647 -9.094) 9.448 13.837 ( 1.897 3.635 14.952) 15.504======================= Grid point 447 (88/144) =======================q-point: (-0.29 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.946 ( -20.029 4.975 9.692) 22.800 2.129 ( -16.823 -2.891 6.740) 18.352 3.173 ( -10.940 -7.007 -16.272) 20.822 3.419 ( -12.871 -2.964 -10.056) 16.601 4.044 ( -15.992 -6.640 7.680) 18.942 4.092 ( -5.985 0.276 5.908) 8.414 4.817 ( -2.432 -1.793 -5.083) 5.913 5.034 ( -11.667 -5.231 1.614) 12.887 5.544 ( 3.836 -2.507 -1.364) 4.781 9.541 ( 13.375 4.673 0.221) 14.169 10.211 ( 13.169 3.111 2.752) 13.809 10.913 ( 15.422 -3.617 -10.720) 19.127 11.541 ( -3.981 2.534 -1.066) 4.838 13.484 ( -7.901 -5.845 -4.126) 10.659 13.992 ( 7.092 10.275 14.438) 19.087======================= Grid point 448 (89/144) =======================q-point: (-0.21 0.07 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.643 ( -19.206 4.487 13.546) 23.927 1.794 ( -17.531 -0.497 17.694) 24.913 2.914 ( -11.451 -5.053 -15.204) 19.693 3.147 ( -12.965 -6.238 -6.678) 15.862 3.559 ( -25.042 -3.268 7.427) 26.323 4.090 ( -0.501 1.908 2.877) 3.488 4.664 ( -11.651 -5.360 -1.301) 12.891 4.823 ( -3.890 -2.947 -9.703) 10.861 5.699 ( 13.091 0.905 0.410) 13.129 9.786 ( 10.513 0.519 1.016) 10.575 10.460 ( 9.092 4.291 2.575) 10.378 11.116 ( 14.548 -9.055 -10.545) 20.121 11.524 ( -1.674 3.564 -3.839) 5.500 13.212 ( -15.420 -6.506 -1.036) 16.768 14.312 ( 15.608 13.114 15.165) 25.408======================= Grid point 453 (90/144) =======================q-point: ( 0.14 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.092 ( 17.152 15.845 4.001) 23.691 2.138 ( 13.110 13.707 15.507) 24.499 3.038 ( -0.347 11.628 -14.866) 18.877 3.392 ( 9.129 13.306 -12.449) 20.380 3.932 ( 6.170 17.639 6.065) 19.647 4.140 ( 4.499 0.755 4.117) 6.145 4.774 ( 0.302 5.373 -2.433) 5.906 4.931 ( 2.855 12.679 2.648) 13.263 5.502 ( -5.284 -5.832 -2.986) 8.417 9.577 ( -7.337 -9.878 -0.116) 12.305 10.244 ( -8.760 -14.042 5.472) 17.432 10.797 ( -10.509 -7.388 -9.948) 16.248 11.585 ( 2.338 2.049 -2.172) 3.793 13.353 ( -1.431 9.859 1.682) 10.103 14.243 ( 6.692 -13.344 7.372) 16.649======================= Grid point 454 (91/144) =======================q-point: ( 0.21 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.494 ( 13.100 11.587 -0.389) 17.493 2.549 ( 13.041 15.379 9.932) 22.477 3.170 ( 1.660 13.088 -7.652) 15.251 3.700 ( 9.648 10.590 -20.212) 24.774 4.090 ( 2.605 3.307 5.145) 6.648 4.299 ( 5.339 8.747 4.807) 11.320 4.797 ( -2.160 2.182 0.907) 3.202 5.133 ( 3.364 12.407 6.193) 14.269 5.438 ( 3.565 -0.723 -1.832) 4.073 9.326 ( -9.264 -9.801 -0.399) 13.492 9.934 ( -9.703 -10.456 2.609) 14.501 10.568 ( -6.852 -8.686 -5.602) 12.401 11.658 ( 2.063 4.710 -0.751) 5.196 13.387 ( -3.158 6.023 2.340) 7.192 14.231 ( 5.129 -11.053 2.205) 12.383======================= Grid point 455 (92/144) =======================q-point: ( 0.29 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.781 ( 5.224 9.224 -8.011) 13.287 2.886 ( 9.353 13.776 7.898) 18.429 3.386 ( 6.138 14.900 0.470) 16.121 3.849 ( -3.006 4.455 -12.283) 13.407 4.221 ( 8.920 3.229 -1.239) 9.567 4.442 ( 1.777 5.831 1.603) 6.303 4.757 ( -4.195 2.633 1.629) 5.214 5.284 ( 3.728 6.484 3.217) 8.142 5.604 ( 11.936 1.503 4.345) 12.791 9.060 ( -9.242 -8.711 0.290) 12.703 9.724 ( -4.445 -5.166 -0.122) 6.816 10.356 ( -6.410 -9.472 -2.112) 11.631 11.751 ( 1.314 6.869 -0.284) 7.000 13.387 ( -2.239 4.276 2.342) 5.365 14.183 ( 1.764 -10.207 -1.001) 10.406======================= Grid point 456 (93/144) =======================q-point: ( 0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.877 ( -3.828 8.873 -5.815) 11.278 3.171 ( 7.166 10.972 0.070) 13.105 3.641 ( 1.352 13.838 -0.542) 13.915 3.766 ( -3.883 0.891 3.837) 5.531 4.399 ( 4.326 5.198 -5.311) 8.599 4.478 ( -1.401 1.216 -2.062) 2.773 4.728 ( -2.176 3.141 1.231) 4.014 5.409 ( 5.008 1.599 1.375) 5.434 5.818 ( 11.289 -2.409 6.114) 13.062 8.844 ( -5.613 -6.063 1.074) 8.332 9.666 ( 1.121 -1.137 -1.670) 2.311 10.159 ( -4.616 -8.378 0.343) 9.571 11.833 ( -0.895 7.606 -0.480) 7.673 13.408 ( 0.138 3.821 2.703) 4.683 14.087 ( -1.129 -9.289 -3.188) 9.886======================= Grid point 457 (94/144) =======================q-point: ( 0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.854 ( -7.893 7.685 -2.226) 11.239 3.290 ( -10.171 11.503 -9.752) 18.190 3.602 ( 0.007 -2.232 7.009) 7.356 3.902 ( 2.701 10.491 6.445) 12.605 4.383 ( -7.467 1.025 -6.154) 9.731 4.521 ( 2.909 2.093 -3.550) 5.044 4.733 ( -0.691 2.081 1.580) 2.703 5.474 ( 1.932 -1.431 -0.108) 2.407 5.926 ( 6.233 -7.848 6.089) 11.727 8.758 ( 1.024 -2.085 1.397) 2.710 9.700 ( 2.238 -0.685 -3.004) 3.808 10.064 ( 2.792 -4.243 2.110) 5.500 11.864 ( -3.969 6.550 -0.595) 7.682 13.473 ( 2.429 4.223 2.523) 5.486 13.963 ( -2.472 -7.902 -3.547) 9.008======================= Grid point 459 (95/144) =======================q-point: (-0.50 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.762 ( -10.515 6.605 1.250) 12.480 3.083 ( -21.046 8.380 -7.347) 23.815 3.618 ( 1.452 -3.788 3.701) 5.492 3.992 ( -3.422 8.052 4.524) 9.850 4.225 ( -8.806 -2.247 -9.177) 12.916 4.581 ( 1.640 0.805 -1.328) 2.258 4.741 ( -0.372 1.984 2.049) 2.877 5.449 ( -2.624 -1.730 -1.489) 3.477 5.869 ( -1.036 -11.980 6.452) 13.646 8.839 ( 7.934 1.726 1.129) 8.197 9.720 ( 2.668 -1.980 -2.426) 4.114 10.178 ( 11.052 -0.108 0.741) 11.077 11.827 ( -6.364 4.419 -0.280) 7.753 13.570 ( 3.017 3.992 -0.813) 5.069 13.852 ( -1.757 -5.062 0.595) 5.391======================= Grid point 460 (96/144) =======================q-point: (-0.43 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.615 ( -13.164 5.783 5.205) 15.292 2.766 ( -22.386 6.286 -4.119) 23.614 3.520 ( -6.676 -5.880 -3.696) 9.633 3.914 ( -13.282 3.484 -6.135) 15.040 4.094 ( -1.524 -1.379 -1.631) 2.624 4.545 ( -5.360 -2.921 2.739) 6.691 4.783 ( 2.166 2.316 0.921) 3.302 5.361 ( -6.141 0.431 -2.463) 6.630 5.663 ( -6.274 -13.331 6.456) 16.086 9.056 ( 12.627 3.609 0.365) 13.138 9.792 ( 7.865 -1.372 -0.782) 8.021 10.402 ( 13.389 -0.460 -2.477) 13.624 11.739 ( -6.972 2.501 -0.005) 7.407 13.611 ( -0.413 -2.855 -6.975) 7.548 13.845 ( 2.366 4.675 9.071) 10.476======================= Grid point 461 (97/144) =======================q-point: (-0.36 0.14 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.405 ( -18.168 6.875 12.804) 23.266 2.429 ( -20.522 3.589 -3.333) 21.099 3.292 ( -10.546 -6.683 -10.662) 16.419 3.662 ( -15.452 0.418 -13.239) 20.353 4.087 ( -0.384 0.373 2.351) 2.411 4.332 ( -14.031 -3.591 7.279) 16.209 4.823 ( 0.290 -0.283 -1.192) 1.259 5.209 ( -12.054 -2.081 3.128) 12.625 5.465 ( -0.554 -6.856 -0.408) 6.890 9.333 ( 13.988 2.459 -0.397) 14.208 9.975 ( 13.551 -0.702 1.982) 13.713 10.622 ( 12.938 -3.108 -6.243) 14.698 11.646 ( -5.496 1.651 -0.606) 5.771 13.520 ( -3.657 -6.471 -2.450) 7.827 14.002 ( 5.161 11.003 8.000) 14.550======================= Grid point 469 (98/144) =======================q-point: ( 0.21 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.709 ( 10.461 9.300 -0.470) 14.006 2.887 ( 12.842 17.040 6.106) 22.194 3.429 ( 3.190 10.896 -4.004) 12.038 3.930 ( 3.866 11.336 -17.392) 21.117 4.111 ( 4.616 0.655 4.069) 6.188 4.484 ( 1.058 7.261 3.133) 7.978 4.810 ( -0.444 -0.604 0.523) 0.914 5.390 ( -1.671 11.644 7.042) 13.710 5.444 ( 4.076 1.226 -1.415) 4.486 9.098 ( -6.618 -11.775 -0.263) 13.510 9.758 ( -5.793 -6.335 0.410) 8.594 10.378 ( -7.287 -9.810 -2.035) 12.388 11.772 ( 3.975 6.128 -0.058) 7.305 13.500 ( -4.497 4.912 -1.570) 6.843 14.010 ( 5.128 -9.980 3.161) 11.658======================= Grid point 470 (99/144) =======================q-point: ( 0.29 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.955 ( 6.043 7.872 -4.618) 10.946 3.186 ( 3.678 13.931 7.935) 16.449 3.658 ( 9.773 10.101 2.885) 14.347 3.940 ( -8.569 5.734 -7.460) 12.726 4.314 ( 9.669 4.981 -6.029) 12.435 4.534 ( -1.163 3.363 0.171) 3.563 4.800 ( -1.273 1.605 0.012) 2.048 5.403 ( -2.408 4.983 3.456) 6.525 5.600 ( 9.485 -2.099 2.921) 10.144 8.872 ( -6.002 -8.997 0.302) 10.820 9.655 ( -1.273 -1.379 -0.169) 1.884 10.158 ( -5.877 -9.668 0.753) 11.339 11.902 ( 2.287 7.354 -0.142) 7.703 13.478 ( -2.969 4.574 -0.511) 5.477 13.974 ( 2.281 -9.745 -0.420) 10.017======================= Grid point 471 (100/144) =======================q-point: ( 0.36 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.050 ( -4.307 7.999 -2.669) 9.469 3.378 ( 6.648 6.577 5.922) 11.068 3.779 ( -12.133 4.054 0.548) 12.804 3.945 ( 4.753 12.775 0.853) 13.657 4.447 ( 1.667 -2.525 -3.905) 4.940 4.543 ( -1.700 6.381 -4.500) 7.991 4.794 ( -2.452 3.405 -0.864) 4.284 5.424 ( 1.603 0.182 1.467) 2.181 5.708 ( 8.057 -7.968 3.519) 11.865 8.726 ( -1.621 -5.039 0.666) 5.335 9.668 ( 1.663 1.303 -0.321) 2.137 9.991 ( -1.666 -7.813 2.415) 8.346 11.986 ( -1.367 6.712 -0.485) 6.867 13.499 ( -0.136 4.986 0.483) 5.011 13.897 ( 0.056 -8.871 -2.512) 9.220======================= Grid point 472 (101/144) =======================q-point: (-0.57 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.000 ( -8.951 6.437 -0.047) 11.026 3.516 ( 0.114 -5.707 5.228) 7.741 3.567 ( -13.981 13.866 -1.321) 19.735 4.100 ( -0.060 7.361 3.390) 8.104 4.362 ( -6.533 -2.538 -8.060) 10.681 4.579 ( -0.527 2.962 -3.013) 4.258 4.784 ( -2.013 2.838 0.205) 3.485 5.453 ( 1.091 0.232 -0.252) 1.144 5.714 ( 3.996 -11.942 4.195) 13.273 8.724 ( 4.969 -1.112 0.691) 5.138 9.684 ( -0.465 -0.889 -0.586) 1.162 9.992 ( 8.048 -2.526 2.616) 8.832 11.983 ( -5.377 4.513 -0.399) 7.031 13.567 ( 1.650 4.119 -0.898) 4.527 13.812 ( 0.004 -5.761 -1.126) 5.870======================= Grid point 473 (102/144) =======================q-point: (-0.50 0.21 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.878 ( -11.052 4.927 0.175) 12.102 3.234 ( -20.245 2.602 3.745) 20.752 3.576 ( -4.119 1.708 -0.315) 4.470 4.101 ( -1.992 -2.696 0.002) 3.352 4.191 ( -12.056 3.748 -10.185) 16.222 4.577 ( -1.404 -1.247 0.204) 1.889 4.789 ( -0.192 2.157 0.907) 2.348 5.459 ( -2.462 3.276 -0.816) 4.178 5.603 ( -2.088 -12.596 5.468) 13.889 8.869 ( 10.696 0.991 0.348) 10.747 9.679 ( 2.604 -1.786 -0.402) 3.183 10.169 ( 12.059 -0.649 0.784) 12.102 11.897 ( -7.634 2.050 -0.006) 7.905 13.583 ( -0.699 -3.865 -4.518) 5.986 13.838 ( 4.017 4.751 3.678) 7.228======================= Grid point 484 (103/144) =======================q-point: ( 0.29 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.107 ( 7.165 6.706 -0.894) 9.855 3.391 ( -3.162 4.467 5.606) 7.835 3.800 ( 11.927 5.672 6.748) 14.831 4.104 ( -4.222 8.411 -3.867) 10.174 4.366 ( 4.007 -0.808 -6.302) 7.512 4.606 ( 1.145 3.789 -2.594) 4.732 4.834 ( 2.256 2.027 -2.071) 3.672 5.485 ( -6.613 2.797 2.782) 7.700 5.521 ( 3.338 -5.010 1.282) 6.156 8.713 ( -3.288 -5.842 0.298) 6.711 9.667 ( 0.712 2.416 0.860) 2.661 9.965 ( -5.065 -8.690 2.472) 10.358 12.034 ( 2.992 4.947 -0.357) 5.792 13.572 ( -1.707 4.243 -2.231) 5.088 13.796 ( 0.697 -7.013 -0.198) 7.051======================= Grid point 485 (104/144) =======================q-point: ( 0.36 0.29 0.29)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.208 ( -5.778 7.063 0.452) 9.136 3.387 ( 4.920 -4.259 3.562) 7.418 3.907 ( -6.708 5.977 10.541) 13.850 4.173 ( -0.528 8.607 -3.568) 9.332 4.349 ( 1.332 -6.217 -5.003) 8.090 4.650 ( -1.461 2.928 -2.968) 4.418 4.873 ( -2.691 3.720 -5.116) 6.874 5.435 ( 0.732 1.504 1.341) 2.144 5.524 ( 3.883 -8.259 2.006) 9.344 8.651 ( 1.125 -1.984 0.243) 2.294 9.717 ( -1.512 3.140 1.577) 3.825 9.846 ( 3.132 -5.619 2.926) 7.067 12.088 ( -1.613 2.721 -0.578) 3.215 13.607 ( -0.876 5.021 -1.222) 5.241 13.735 ( 1.461 -6.284 -1.658) 6.662======================= Grid point 633 (105/144) =======================q-point: ( 0.00 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.754 ( 0.000 -0.000 20.422) 20.422 1.754 ( -0.000 -0.000 20.422) 20.422 2.423 ( 0.000 -0.000 -16.698) 16.698 2.423 ( 0.000 0.000 -16.698) 16.698 2.883 ( 0.000 0.000 33.249) 33.249 4.137 ( 0.000 -0.000 0.942) 0.942 4.137 ( 0.000 0.000 0.942) 0.942 4.170 ( 0.000 0.000 -29.182) 29.182 6.938 ( 0.000 0.000 3.389) 3.389 10.108 ( 0.000 -0.000 2.164) 2.164 10.108 ( 0.000 -0.000 2.164) 2.164 11.449 ( 0.000 -0.000 -1.858) 1.858 11.449 ( -0.000 0.000 -1.858) 1.858 12.313 ( -0.000 0.000 -0.434) 0.434 15.603 ( 0.000 0.000 0.541) 0.541======================= Grid point 634 (106/144) =======================q-point: ( 0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.747 ( 3.043 1.757 24.789) 25.037 1.882 ( 7.034 4.061 15.068) 17.117 2.401 ( 1.123 0.649 -12.524) 12.591 2.487 ( 3.754 2.167 -17.823) 18.342 3.090 ( 15.215 8.784 25.944) 31.332 4.146 ( 0.510 0.294 0.305) 0.663 4.213 ( 3.846 2.221 -23.644) 24.058 4.225 ( 7.134 4.119 -0.769) 8.273 6.570 ( -25.092 -14.487 4.135) 29.267 10.042 ( -4.681 -2.703 3.347) 6.358 10.367 ( 15.041 8.684 -1.320) 17.418 11.339 ( -8.952 -5.168 0.114) 10.337 11.466 ( 0.754 0.435 -2.857) 2.986 12.503 ( 14.993 8.656 -0.585) 17.323 15.356 ( -18.177 -10.494 1.831) 21.069======================= Grid point 635 (107/144) =======================q-point: ( 0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.905 ( 9.993 5.770 23.348) 26.044 2.067 ( 8.001 4.619 5.338) 10.670 2.485 ( 6.150 3.551 -3.383) 7.866 2.626 ( 7.861 4.538 -23.435) 25.131 3.511 ( 18.683 10.786 19.577) 29.131 4.163 ( 0.970 0.560 -0.589) 1.265 4.357 ( 8.423 4.863 -18.335) 20.755 4.457 ( 11.698 6.754 3.732) 14.014 5.980 ( -21.927 -12.659 3.085) 25.506 9.889 ( -8.106 -4.680 3.312) 9.929 10.628 ( 5.949 3.435 -3.997) 7.947 11.018 ( -17.537 -10.125 4.192) 20.679 11.486 ( 0.965 0.557 -2.724) 2.943 12.916 ( 16.819 9.710 0.283) 19.423 14.895 ( -17.755 -10.251 0.390) 20.506======================= Grid point 636 (108/144) =======================q-point: ( 0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.184 ( 12.335 7.121 13.188) 19.411 2.239 ( 6.210 3.585 -5.395) 8.974 2.698 ( 11.578 6.684 7.599) 15.378 2.863 ( 12.357 7.134 -23.994) 27.916 3.927 ( 15.590 9.001 15.355) 23.661 4.191 ( 1.372 0.792 -1.850) 2.435 4.594 ( 10.471 6.046 -9.534) 15.398 4.753 ( 12.266 7.082 6.091) 15.417 5.585 ( -10.295 -5.944 1.758) 12.017 9.662 ( -10.781 -6.224 2.377) 12.673 10.530 ( -19.620 -11.328 -0.947) 22.676 10.691 ( -2.507 -1.447 3.343) 4.422 11.516 ( 1.560 0.901 -1.822) 2.562 13.221 ( 8.528 4.923 2.671) 10.203 14.573 ( -9.471 -5.468 -4.345) 11.768======================= Grid point 637 (109/144) =======================q-point: ( 0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.363 ( 4.254 2.456 -9.122) 10.360 2.454 ( 10.058 5.807 -0.384) 11.620 3.013 ( 14.290 8.250 12.062) 20.439 3.207 ( 15.777 9.109 -15.737) 24.074 4.223 ( 1.173 0.677 -3.426) 3.684 4.239 ( 10.478 6.049 11.189) 16.480 4.756 ( 0.737 0.425 1.388) 1.628 5.004 ( 9.998 5.773 0.248) 11.548 5.564 ( 8.506 4.911 4.466) 10.790 9.388 ( -11.939 -6.893 1.349) 13.851 10.085 ( -16.164 -9.333 2.906) 18.890 10.593 ( -5.994 -3.461 -0.268) 6.926 11.561 ( 2.206 1.274 -0.888) 2.698 13.348 ( 3.021 1.744 4.173) 5.439 14.403 ( -5.814 -3.357 -7.451) 10.030======================= Grid point 638 (110/144) =======================q-point: ( 0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.443 ( 2.512 1.450 -8.413) 8.899 2.661 ( 7.253 4.188 -8.485) 11.922 3.353 ( 13.819 7.978 12.307) 20.152 3.563 ( 13.117 7.573 -6.358) 16.426 4.239 ( -0.074 -0.043 -5.145) 5.145 4.415 ( 3.984 2.300 7.515) 8.811 4.701 ( -2.312 -1.335 2.603) 3.729 5.253 ( 10.165 5.869 -0.477) 11.747 5.854 ( 13.195 7.618 6.515) 16.571 9.114 ( -10.643 -6.145 0.826) 12.317 9.791 ( -8.418 -4.860 1.931) 9.910 10.422 ( -7.888 -4.554 -0.296) 9.113 11.616 ( 2.315 1.336 -0.397) 2.702 13.402 ( 2.019 1.166 4.508) 5.076 14.265 ( -6.125 -3.536 -7.997) 10.676======================= Grid point 639 (111/144) =======================q-point: ( 0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.481 ( 0.601 0.347 -6.140) 6.179 2.786 ( 2.928 1.691 -10.000) 10.556 3.651 ( 10.928 6.309 11.189) 16.865 3.801 ( 6.653 3.841 1.563) 7.840 4.211 ( -2.375 -1.371 -6.769) 7.303 4.443 ( -0.215 -0.124 2.489) 2.501 4.701 ( 1.491 0.861 1.658) 2.390 5.454 ( 6.129 3.539 0.089) 7.078 6.123 ( 8.649 4.994 5.417) 11.362 8.905 ( -6.419 -3.706 0.812) 7.457 9.674 ( -1.974 -1.140 -0.187) 2.287 10.248 ( -5.940 -3.429 0.336) 6.867 11.664 ( 1.517 0.876 -0.315) 1.780 13.456 ( 2.530 1.461 4.211) 5.125 14.115 ( -6.124 -3.536 -6.577) 9.657======================= Grid point 640 (112/144) =======================q-point: (-0.50 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.470 ( -1.532 -0.884 -3.023) 3.502 2.791 ( -2.385 -1.377 -6.101) 6.693 3.854 ( 5.419 3.128 8.360) 10.442 3.880 ( -0.080 -0.046 4.238) 4.239 4.128 ( -4.066 -2.348 -6.976) 8.409 4.455 ( 1.615 0.933 -1.997) 2.732 4.730 ( 0.622 0.359 0.503) 0.876 5.527 ( -0.100 -0.058 0.335) 0.355 6.240 ( 0.927 0.535 3.303) 3.473 8.826 ( -0.025 -0.014 0.932) 0.932 9.665 ( 0.698 0.403 -2.368) 2.502 10.177 ( 0.493 0.285 0.373) 0.681 11.683 ( -0.008 -0.005 -0.345) 0.345 13.511 ( 1.697 0.980 2.166) 2.921 13.998 ( -3.078 -1.777 -2.130) 4.144======================= Grid point 642 (113/144) =======================q-point: (-0.43 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.408 ( -3.690 -2.130 0.860) 4.346 2.687 ( -5.972 -3.448 -0.583) 6.920 3.785 ( -8.033 -4.638 2.242) 9.543 3.836 ( -7.187 -4.149 -4.504) 9.442 4.091 ( 1.402 0.809 2.666) 3.119 4.521 ( 3.448 1.991 -4.122) 5.731 4.727 ( -0.659 -0.381 -0.666) 1.011 5.451 ( -6.150 -3.551 0.125) 7.102 6.164 ( -7.167 -4.138 1.622) 8.433 8.905 ( 6.500 3.753 0.826) 7.551 9.707 ( 3.322 1.918 -3.342) 5.087 10.269 ( 6.677 3.855 -1.381) 7.832 11.662 ( -1.636 -0.945 -0.205) 1.901 13.521 ( -0.769 -0.444 -2.252) 2.420 13.987 ( 1.983 1.145 5.527) 5.983======================= Grid point 643 (114/144) =======================q-point: (-0.36 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.296 ( -5.623 -3.247 5.511) 8.517 2.527 ( -7.098 -4.098 3.613) 8.957 3.505 ( -15.061 -8.696 -0.626) 17.403 3.594 ( -12.071 -6.969 -10.368) 17.372 4.128 ( 1.120 0.647 5.029) 5.193 4.543 ( -3.320 -1.917 -3.732) 5.350 4.747 ( 3.109 1.795 -1.860) 4.043 5.254 ( -9.696 -5.598 -1.234) 11.264 5.920 ( -12.623 -7.288 0.521) 14.585 9.120 ( 11.085 6.400 0.302) 12.803 9.847 ( 8.774 5.066 -3.272) 10.646 10.462 ( 8.925 5.153 -3.915) 11.025 11.609 ( -2.709 -1.564 0.251) 3.139 13.490 ( -1.669 -0.964 -4.771) 5.146 14.068 ( 4.337 2.504 11.214) 12.281======================= Grid point 644 (115/144) =======================q-point: (-0.29 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.144 ( -7.023 -4.055 10.808) 13.512 2.364 ( -6.394 -3.691 7.718) 10.681 3.099 ( -18.328 -10.582 -4.988) 21.743 3.289 ( -13.182 -7.611 -13.365) 20.256 4.141 ( 0.065 0.037 4.321) 4.322 4.371 ( -10.863 -6.271 0.379) 12.549 4.768 ( -4.720 -2.725 -2.092) 5.837 5.054 ( -5.683 -3.281 -4.317) 7.854 5.627 ( -9.478 -5.472 -0.954) 10.986 9.409 ( 12.739 7.355 -0.568) 14.721 10.120 ( 13.585 7.843 -0.700) 15.702 10.676 ( 8.950 5.167 -7.776) 12.933 11.541 ( -2.876 -1.661 0.949) 3.454 13.433 ( -3.663 -2.115 -4.933) 6.498 14.190 ( 6.307 3.641 13.574) 15.405======================= Grid point 645 (116/144) =======================q-point: (-0.21 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.971 ( -7.232 -4.175 16.216) 18.240 2.226 ( -5.333 -3.079 16.453) 17.567 2.676 ( -16.126 -9.310 -13.634) 23.079 2.985 ( -12.099 -6.985 -15.817) 21.104 4.026 ( -17.915 -10.344 9.058) 22.583 4.138 ( -0.257 -0.148 3.254) 3.267 4.555 ( -10.366 -5.985 -9.012) 14.983 4.858 ( -12.605 -7.277 -3.646) 15.004 5.620 ( 9.337 5.391 -1.386) 10.870 9.703 ( 11.484 6.630 -1.291) 13.323 10.430 ( 10.306 5.950 4.734) 12.807 10.901 ( 10.596 6.118 -12.850) 17.744 11.479 ( -2.150 -1.241 1.477) 2.889 13.277 ( -10.296 -5.945 -3.305) 12.340 14.405 ( 12.710 7.338 12.332) 19.170======================= Grid point 646 (117/144) =======================q-point: (-0.14 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 372Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.816 ( -5.403 -3.119 20.552) 21.477 2.081 ( -7.575 -4.373 27.879) 29.218 2.393 ( -6.552 -3.783 -23.310) 24.507 2.725 ( -9.581 -5.532 -17.538) 20.736 3.551 ( -20.919 -12.078 18.044) 30.150 4.133 ( -0.114 -0.066 2.283) 2.286 4.336 ( -7.630 -4.405 -16.597) 18.790 4.527 ( -13.690 -7.904 -4.066) 16.322 5.995 ( 21.154 12.213 1.724) 24.488 9.938 ( 8.023 4.632 -1.102) 9.329 10.532 ( -2.241 -1.294 3.916) 4.694 11.177 ( 11.396 6.580 -9.934) 16.488 11.443 ( -0.884 -0.510 1.190) 1.568 12.930 ( -18.145 -10.476 -1.413) 21.000 14.817 ( 21.535 12.433 8.222) 26.190======================= Grid point 647 (118/144) =======================q-point: (-0.07 0.00 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 371Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.731 ( -1.450 -0.837 22.260) 22.323 1.888 ( -7.544 -4.355 21.250) 22.966 2.351 ( 1.840 1.062 -15.626) 15.770 2.534 ( -6.391 -3.690 -18.022) 19.474 3.095 ( -15.900 -9.180 26.429) 32.180 4.133 ( 0.099 0.057 1.535) 1.539 4.202 ( -3.744 -2.162 -18.880) 19.368 4.254 ( -8.390 -4.844 -7.396) 12.188 6.572 ( 24.820 14.330 3.950) 28.931 10.076 ( 3.560 2.056 0.300) 4.122 10.330 ( -13.363 -7.715 1.915) 15.549 11.388 ( 5.799 3.348 -4.308) 7.962 11.436 ( 0.240 0.139 -0.160) 0.320 12.503 ( -15.064 -8.697 -0.557) 17.404 15.344 ( 19.673 11.358 3.112) 22.929======================= Grid point 649 (119/144) =======================q-point: ( 0.07 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.812 ( 5.726 4.917 21.938) 23.200 2.036 ( 5.095 9.999 18.993) 22.060 2.391 ( 4.945 1.443 -15.777) 16.597 2.630 ( 1.568 9.523 -18.438) 20.811 3.407 ( 10.369 20.221 20.585) 30.662 4.138 ( 1.013 -0.209 -0.101) 1.039 4.310 ( 5.000 6.503 -18.083) 19.857 4.407 ( 4.339 13.008 -1.037) 13.752 6.132 ( -14.125 -23.593 3.074) 27.669 9.963 ( -5.687 -5.877 1.388) 8.295 10.545 ( 7.054 5.831 0.063) 9.152 11.174 ( -12.208 -11.172 -1.974) 16.666 11.466 ( 1.913 0.139 -1.964) 2.745 12.811 ( 10.566 18.949 -0.596) 21.704 14.986 ( -10.232 -22.367 4.034) 24.925======================= Grid point 650 (120/144) =======================q-point: ( 0.14 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.025 ( 10.590 6.248 13.244) 18.072 2.251 ( 5.297 12.328 10.175) 16.839 2.562 ( 10.372 5.727 -5.699) 13.148 2.794 ( 5.401 10.527 -20.644) 23.794 3.810 ( 11.818 16.869 15.936) 26.042 4.166 ( 2.003 0.236 -0.817) 2.176 4.500 ( 7.716 7.893 -11.943) 16.263 4.668 ( 8.775 13.569 3.019) 16.439 5.692 ( -12.054 -13.665 1.353) 18.272 9.766 ( -8.473 -7.606 1.638) 11.503 10.649 ( 2.860 -2.665 0.590) 3.953 10.753 ( -18.667 -14.298 -0.136) 23.514 11.505 ( 1.557 1.575 -1.926) 2.935 13.158 ( 8.180 12.222 1.017) 14.741 14.626 ( -7.490 -14.318 0.281) 16.161======================= Grid point 651 (121/144) =======================q-point: ( 0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.271 ( 9.221 5.467 -1.337) 10.803 2.463 ( 3.113 14.027 2.982) 14.674 2.866 ( 13.519 9.922 7.193) 18.247 3.055 ( 11.664 11.050 -19.296) 25.110 4.129 ( 7.829 7.727 10.379) 15.124 4.220 ( 3.063 4.082 -0.326) 5.113 4.712 ( 6.601 4.719 -3.872) 8.991 4.952 ( 6.350 11.883 3.568) 13.938 5.481 ( 1.014 -3.651 1.664) 4.138 9.512 ( -10.422 -8.451 1.017) 13.456 10.271 ( -17.325 -13.611 3.035) 22.240 10.613 ( -1.997 -5.445 -0.998) 5.885 11.557 ( 1.479 3.229 -1.151) 3.733 13.337 ( 2.327 5.685 3.177) 6.916 14.421 ( -3.191 -8.797 -4.535) 10.399======================= Grid point 652 (122/144) =======================q-point: ( 0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.456 ( 3.989 7.521 -6.859) 10.933 2.648 ( 2.411 12.343 -4.259) 13.278 3.216 ( 12.874 11.307 11.147) 20.441 3.408 ( 14.007 9.950 -11.752) 20.816 4.219 ( 2.064 -0.346 -1.711) 2.703 4.381 ( 4.414 6.493 6.752) 10.355 4.756 ( -3.392 0.283 1.775) 3.838 5.157 ( 7.187 8.180 -0.263) 10.892 5.660 ( 14.540 3.836 5.378) 15.970 9.234 ( -10.672 -7.970 0.524) 13.330 9.896 ( -11.086 -8.776 2.468) 14.353 10.481 ( -5.294 -6.840 -0.497) 8.664 11.622 ( 1.133 4.672 -0.511) 4.834 13.396 ( 0.497 2.588 4.073) 4.851 14.291 ( -2.939 -7.226 -6.857) 10.386======================= Grid point 653 (123/144) =======================q-point: ( 0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.569 ( -1.663 10.518 -4.678) 11.631 2.795 ( 1.157 9.085 -10.164) 13.682 3.540 ( 10.710 9.763 10.988) 18.186 3.706 ( 9.369 5.996 -2.805) 11.472 4.239 ( -0.064 0.791 -5.135) 5.196 4.456 ( -0.575 1.454 4.438) 4.705 4.707 ( -1.399 1.485 1.663) 2.633 5.365 ( 7.716 4.510 0.070) 8.938 5.955 ( 13.563 1.883 5.672) 14.821 8.987 ( -8.232 -6.142 0.537) 10.285 9.701 ( -3.925 -3.685 0.947) 5.467 10.305 ( -5.943 -6.386 0.111) 8.724 11.687 ( 0.060 5.394 -0.291) 5.403 13.433 ( 1.508 1.689 4.136) 4.715 14.155 ( -4.098 -6.747 -6.877) 10.470======================= Grid point 654 (124/144) =======================q-point: ( 0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.615 ( -6.182 12.149 -1.586) 13.724 2.855 ( -3.213 5.322 -10.119) 11.876 3.769 ( 6.702 2.602 8.695) 11.282 3.872 ( 3.837 5.241 4.026) 7.642 4.215 ( -4.908 1.963 -6.775) 8.593 4.444 ( 0.158 0.067 -0.083) 0.191 4.724 ( 0.687 1.201 0.996) 1.705 5.496 ( 3.610 0.526 0.299) 3.661 6.147 ( 7.884 -2.744 4.004) 9.258 8.837 ( -2.821 -2.983 0.782) 4.179 9.655 ( 0.221 -0.594 -1.164) 1.326 10.172 ( -1.992 -3.784 0.680) 4.330 11.727 ( -1.713 5.103 -0.306) 5.392 13.485 ( 2.278 1.338 3.246) 4.185 14.020 ( -3.325 -5.349 -4.544) 7.767======================= Grid point 655 (125/144) =======================q-point: (-0.50 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.599 ( -10.075 12.769 0.917) 16.291 2.790 ( -7.413 1.266 -4.780) 8.911 3.812 ( -0.421 -4.919 4.207) 6.486 3.938 ( -4.327 3.510 0.728) 5.619 4.126 ( -4.405 1.511 -1.587) 4.920 4.484 ( 2.958 1.958 -3.326) 4.863 4.736 ( -0.312 0.361 -0.093) 0.486 5.496 ( -2.377 -2.775 0.260) 3.663 6.167 ( 0.133 -7.459 2.180) 7.772 8.836 ( 3.954 0.879 0.868) 4.142 9.670 ( 1.767 0.161 -2.665) 3.201 10.182 ( 5.145 0.177 -0.118) 5.150 11.727 ( -3.609 3.980 -0.251) 5.378 13.523 ( 0.523 0.222 -0.269) 0.629 13.954 ( 0.929 -2.311 1.531) 2.924======================= Grid point 656 (126/144) =======================q-point: (-0.43 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.513 ( -13.715 11.135 2.214) 17.805 2.644 ( -8.393 -0.398 2.295) 8.711 3.651 ( -10.159 -7.808 1.343) 12.884 3.765 ( -12.808 -3.090 -9.041) 15.979 4.126 ( 0.326 1.945 4.969) 5.346 4.555 ( 1.241 0.894 -4.048) 4.328 4.735 ( 0.281 1.583 -0.931) 1.858 5.365 ( -7.744 -4.051 -0.411) 8.750 6.006 ( -7.175 -10.816 1.055) 13.023 8.987 ( 9.688 4.006 0.556) 10.498 9.744 ( 6.253 1.565 -3.017) 7.117 10.332 ( 9.316 2.035 -2.213) 9.789 11.683 ( -4.900 2.535 0.027) 5.517 13.511 ( -1.251 -0.336 -3.917) 4.125 14.000 ( 4.687 0.210 8.116) 9.374======================= Grid point 657 (127/144) =======================q-point: (-0.36 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.341 ( -14.010 4.668 4.452) 15.424 2.503 ( -9.410 3.572 7.927) 12.812 3.312 ( -16.791 -9.700 -1.929) 19.487 3.470 ( -14.651 -5.464 -12.442) 19.983 4.144 ( 0.021 0.776 4.512) 4.578 4.489 ( -7.141 -2.899 -1.769) 7.907 4.785 ( 0.997 1.013 -1.483) 2.054 5.171 ( -9.245 -1.202 -2.349) 9.614 5.720 ( -10.303 -11.614 0.084) 15.526 9.242 ( 12.948 5.205 -0.199) 13.956 9.943 ( 12.864 4.080 -1.870) 13.624 10.527 ( 10.228 0.970 -4.790) 11.336 11.612 ( -5.112 1.348 0.442) 5.305 13.479 ( -2.362 -0.044 -4.710) 5.270 14.106 ( 6.079 1.505 11.254) 12.879======================= Grid point 658 (128/144) =======================q-point: (-0.29 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.134 ( -12.200 1.511 9.297) 15.413 2.375 ( -10.103 5.139 13.255) 17.441 2.891 ( -18.207 -9.103 -8.072) 21.898 3.150 ( -14.039 -6.051 -14.979) 21.403 4.143 ( -0.755 -0.062 3.776) 3.851 4.252 ( -14.824 -4.730 4.028) 16.073 4.691 ( -9.083 -3.445 -4.490) 10.702 5.020 ( -10.807 -1.119 -2.520) 11.153 5.519 ( 1.943 -4.411 -1.569) 5.069 9.533 ( 13.481 4.250 -0.905) 14.163 10.266 ( 15.875 6.327 2.390) 17.256 10.707 ( 10.907 -2.295 -8.706) 14.143 11.538 ( -4.251 0.892 0.570) 4.381 13.400 ( -6.816 -1.231 -3.427) 7.727 14.264 ( 9.384 3.836 10.892) 14.879======================= Grid point 659 (129/144) =======================q-point: (-0.21 0.07 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.948 ( -10.135 1.461 15.588) 18.651 2.236 ( -10.826 2.710 23.205) 25.749 2.529 ( -12.823 -3.907 -19.101) 23.336 2.860 ( -11.756 -5.044 -17.249) 21.475 3.854 ( -21.647 -5.738 13.630) 26.216 4.141 ( -0.786 0.584 1.379) 1.692 4.480 ( -10.659 -1.056 -11.379) 15.627 4.722 ( -15.953 -5.420 -2.132) 16.983 5.707 ( 17.571 2.234 0.011) 17.713 9.790 ( 11.532 1.536 -0.593) 11.649 10.543 ( 5.096 5.494 5.507) 9.299 10.909 ( 17.204 -4.827 -9.765) 20.363 11.485 ( -2.718 1.188 -0.244) 2.976 13.180 ( -15.573 -3.055 -1.443) 15.935 14.550 ( 17.384 6.108 7.779) 20.001======================= Grid point 664 (130/144) =======================q-point: ( 0.14 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.182 ( 8.990 9.060 4.692) 13.598 2.507 ( 10.431 10.965 17.195) 22.907 2.765 ( 7.603 14.548 -9.818) 19.128 3.047 ( 4.393 14.046 -16.920) 22.425 4.122 ( 2.683 7.782 7.938) 11.436 4.206 ( 4.901 8.040 2.099) 9.647 4.662 ( 5.204 7.456 -5.801) 10.785 4.985 ( 6.851 16.085 1.632) 17.559 5.462 ( -5.564 -7.736 -0.890) 9.571 9.571 ( -7.180 -11.149 -0.288) 13.264 10.360 ( -9.262 -18.498 4.943) 21.269 10.622 ( -6.562 -4.045 -6.226) 9.909 11.556 ( 2.617 3.403 -0.691) 4.348 13.370 ( 2.383 7.749 0.272) 8.112 14.352 ( -1.665 -11.708 2.856) 12.166======================= Grid point 665 (131/144) =======================q-point: ( 0.21 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.432 ( 7.843 9.759 -2.899) 12.851 2.780 ( 3.432 16.387 6.910) 18.112 3.100 ( 13.650 12.478 2.253) 18.630 3.310 ( 8.753 13.393 -15.176) 22.052 4.179 ( 1.891 0.305 1.912) 2.706 4.392 ( 3.348 8.756 4.415) 10.362 4.782 ( 1.701 2.134 -1.438) 3.085 5.216 ( -0.964 13.014 1.681) 13.157 5.440 ( 10.904 -0.354 1.797) 11.056 9.316 ( -8.653 -10.448 -0.330) 13.570 9.990 ( -11.153 -12.979 2.216) 17.255 10.488 ( -4.134 -6.518 -1.674) 7.898 11.647 ( 2.381 5.447 -0.386) 5.957 13.435 ( -0.814 3.547 2.140) 4.222 14.231 ( -0.519 -9.265 -2.089) 9.511======================= Grid point 666 (132/144) =======================q-point: ( 0.29 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.653 ( 4.794 10.822 -3.960) 12.481 2.966 ( -2.436 18.381 -1.495) 18.602 3.466 ( 11.468 12.623 8.209) 18.927 3.596 ( 9.906 7.768 -10.293) 16.261 4.221 ( 2.551 0.841 -0.961) 2.853 4.489 ( 0.056 3.899 3.418) 5.185 4.772 ( -3.090 1.060 0.321) 3.283 5.319 ( 2.458 7.222 0.515) 7.646 5.704 ( 14.876 0.170 4.324) 15.493 9.061 ( -8.286 -8.863 -0.093) 12.133 9.738 ( -5.705 -6.177 1.327) 8.513 10.330 ( -5.159 -7.583 -0.189) 9.173 11.747 ( 1.191 7.131 -0.175) 7.232 13.445 ( -0.637 2.089 2.955) 3.674 14.123 ( -1.473 -8.705 -4.603) 9.957======================= Grid point 667 (133/144) =======================q-point: ( 0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.811 ( -0.220 11.217 -0.543) 11.233 3.073 ( -7.049 18.489 -7.585) 21.192 3.691 ( 4.039 2.539 3.691) 6.031 3.843 ( 8.631 9.247 3.688) 13.176 4.290 ( 1.509 4.147 -5.702) 7.210 4.469 ( -3.734 -0.334 1.756) 4.140 4.744 ( -1.364 1.901 0.611) 2.418 5.431 ( 4.015 1.943 0.600) 4.500 5.924 ( 11.910 -4.893 3.725) 13.404 8.859 ( -4.844 -6.254 0.355) 7.918 9.650 ( -0.704 -0.991 0.169) 1.227 10.169 ( -3.747 -6.725 0.678) 7.728 11.826 ( -1.143 7.655 -0.210) 7.743 13.469 ( 1.107 1.874 2.943) 3.661 14.001 ( -2.172 -7.835 -4.697) 9.389======================= Grid point 668 (134/144) =======================q-point: ( 0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.869 ( -4.973 8.953 3.210) 10.733 3.078 ( -13.972 18.483 -8.753) 24.768 3.731 ( 2.862 -4.570 4.238) 6.858 4.038 ( 1.118 9.019 5.218) 10.480 4.266 ( -8.728 1.623 -4.399) 9.908 4.448 ( 3.024 0.780 -2.736) 4.152 4.749 ( -0.384 1.346 0.265) 1.425 5.481 ( 1.089 -1.659 0.359) 2.017 6.014 ( 6.488 -9.790 2.306) 11.969 8.780 ( 1.383 -2.536 0.644) 2.959 9.654 ( 0.389 0.550 -1.295) 1.460 10.096 ( 2.420 -3.549 0.893) 4.387 11.856 ( -3.938 6.725 -0.213) 7.796 13.512 ( 1.264 1.383 1.076) 2.160 13.906 ( 0.005 -5.448 -1.607) 5.680======================= Grid point 670 (135/144) =======================q-point: (-0.50 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.812 ( -8.707 3.145 1.743) 9.420 2.974 ( -18.629 19.668 -0.852) 27.103 3.689 ( -2.330 -6.661 2.997) 7.667 3.979 ( -12.894 -0.495 -8.179) 15.278 4.166 ( -2.384 2.176 5.522) 6.396 4.531 ( 3.075 2.353 -3.392) 5.148 4.755 ( -0.416 1.576 -0.277) 1.653 5.436 ( -3.667 -2.097 -0.119) 4.226 5.950 ( -0.468 -12.905 1.332) 12.982 8.857 ( 7.787 1.029 0.577) 7.875 9.673 ( 2.239 0.036 -1.932) 2.957 10.182 ( 8.388 -0.239 -0.368) 8.399 11.824 ( -6.136 4.767 -0.012) 7.770 13.525 ( -0.583 0.050 -2.698) 2.760 13.910 ( 4.417 -1.737 4.105) 6.275======================= Grid point 671 (136/144) =======================q-point: (-0.43 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.630 ( -13.196 0.987 -1.339) 13.301 2.843 ( -17.317 16.897 8.584) 25.672 3.481 ( -12.113 -8.236 1.042) 14.684 3.691 ( -15.275 -4.406 -12.566) 20.265 4.160 ( -0.793 1.328 4.487) 4.746 4.555 ( -2.312 -0.716 -1.895) 3.074 4.781 ( 0.973 2.050 -0.613) 2.351 5.327 ( -7.388 1.540 -0.775) 7.587 5.743 ( -6.777 -13.943 0.973) 15.533 9.060 ( 12.054 2.736 0.032) 12.361 9.768 ( 8.702 0.703 -1.490) 8.857 10.351 ( 9.876 -0.000 -2.123) 10.101 11.742 ( -6.947 2.613 0.223) 7.425 13.508 ( -1.010 -0.268 -3.607) 3.756 14.006 ( 6.356 0.829 6.796) 9.342======================= Grid point 672 (137/144) =======================q-point: (-0.36 0.14 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.395 ( -13.991 1.599 0.357) 14.087 2.696 ( -15.765 11.527 13.395) 23.682 3.125 ( -17.290 -7.532 -3.961) 19.271 3.362 ( -15.843 -4.717 -14.438) 21.948 4.159 ( -0.658 0.680 3.225) 3.361 4.434 ( -9.252 -2.428 1.651) 9.707 4.780 ( -3.189 -0.651 -1.812) 3.726 5.229 ( -9.423 5.992 -0.153) 11.168 5.468 ( -5.558 -11.779 -0.291) 13.028 9.319 ( 13.756 1.934 -0.656) 13.906 10.006 ( 16.367 1.567 0.664) 16.455 10.512 ( 8.739 -1.699 -3.850) 9.699 11.642 ( -6.141 1.128 0.117) 6.245 13.474 ( -2.653 -0.944 -1.942) 3.421 14.149 ( 7.590 3.106 5.868) 10.084======================= Grid point 680 (138/144) =======================q-point: ( 0.21 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.652 ( 7.450 11.058 -2.266) 13.525 3.113 ( 12.453 15.077 11.863) 22.872 3.363 ( 8.182 12.413 -2.008) 15.002 3.594 ( 3.502 13.959 -13.793) 19.934 4.186 ( 2.002 0.693 2.350) 3.164 4.529 ( 0.472 4.319 1.220) 4.513 4.802 ( 0.037 -0.061 -0.694) 0.698 5.426 ( 2.664 3.311 -0.360) 4.265 5.494 ( 2.576 8.775 2.743) 9.548 9.090 ( -6.391 -11.167 -0.369) 12.872 9.768 ( -5.570 -7.979 0.387) 9.738 10.342 ( -5.169 -7.727 -1.119) 9.363 11.773 ( 3.886 6.466 0.092) 7.545 13.486 ( -1.194 1.709 -0.115) 2.088 14.049 ( -0.882 -8.185 0.858) 8.277======================= Grid point 681 (139/144) =======================q-point: ( 0.29 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.880 ( 4.927 10.871 -2.205) 12.137 3.361 ( -1.826 17.149 7.255) 18.710 3.717 ( 15.882 10.074 4.108) 19.251 3.727 ( -1.520 7.747 -11.639) 14.064 4.263 ( 4.476 3.042 -0.945) 5.493 4.540 ( -2.618 1.049 0.724) 2.911 4.792 ( -1.292 0.730 -0.468) 1.556 5.446 ( -2.620 4.979 0.912) 5.699 5.661 ( 10.611 -4.225 2.389) 11.668 8.875 ( -5.524 -8.819 -0.004) 10.406 9.659 ( -1.436 -1.265 0.482) 1.973 10.169 ( -4.811 -8.091 0.360) 9.420 11.900 ( 1.957 7.331 -0.030) 7.588 13.487 ( -0.553 2.243 1.088) 2.554 13.945 ( -1.275 -8.348 -2.112) 8.705======================= Grid point 682 (140/144) =======================q-point: ( 0.36 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.025 ( -1.537 9.933 -0.337) 10.057 3.465 ( -2.902 12.716 2.399) 13.262 3.707 ( -6.852 5.087 -3.941) 9.400 4.057 ( 8.826 10.175 6.470) 14.944 4.383 ( 4.829 2.473 -4.262) 6.899 4.445 ( -8.391 -0.438 -2.213) 8.689 4.781 ( -1.181 1.603 -0.302) 2.014 5.450 ( 0.207 0.173 0.839) 0.881 5.763 ( 8.970 -10.112 1.731) 13.627 8.736 ( -1.189 -5.366 0.268) 5.502 9.666 ( 0.270 2.479 0.143) 2.498 10.028 ( -1.088 -6.889 1.124) 7.065 11.979 ( -1.500 6.657 -0.191) 6.826 13.517 ( 0.579 2.897 1.121) 3.160 13.843 ( -0.450 -7.369 -2.396) 7.762======================= Grid point 683 (141/144) =======================q-point: (-0.57 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.014 ( -8.489 5.863 0.934) 10.360 3.510 ( -12.353 18.812 -2.942) 22.697 3.624 ( -1.899 -3.398 4.892) 6.251 4.188 ( -8.291 1.566 -5.293) 9.960 4.240 ( -4.978 -1.186 5.925) 7.828 4.498 ( 3.689 3.575 -4.637) 6.920 4.781 ( -0.689 1.590 -0.237) 1.749 5.456 ( 0.082 0.222 0.163) 0.287 5.770 ( 5.022 -12.978 1.201) 13.968 8.736 ( 5.152 -1.649 0.345) 5.421 9.673 ( -1.637 0.987 -0.487) 1.972 10.031 ( 6.814 -2.566 0.959) 7.344 11.978 ( -5.091 4.617 -0.101) 6.873 13.542 ( -0.867 1.209 -1.345) 2.006 13.810 ( 3.793 -3.449 0.776) 5.185======================= Grid point 684 (142/144) =======================q-point: (-0.50 0.21 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.866 ( -11.930 2.056 -0.584) 12.120 3.376 ( -20.999 15.917 7.291) 27.340 3.560 ( -4.019 -4.081 1.040) 5.821 3.895 ( -13.617 -7.448 -12.036) 19.641 4.214 ( -3.403 2.353 3.960) 5.727 4.565 ( 0.823 0.449 -1.290) 1.594 4.791 ( 0.082 1.328 -0.311) 1.366 5.453 ( -3.135 4.284 -0.056) 5.309 5.674 ( -1.001 -12.401 1.383) 12.518 8.874 ( 10.362 0.500 0.140) 10.375 9.670 ( 2.183 -0.363 -0.527) 2.275 10.174 ( 9.719 -0.385 -0.132) 9.727 11.899 ( -7.367 2.081 0.114) 7.656 13.518 ( -1.232 -0.978 -2.076) 2.605 13.898 ( 6.736 0.923 2.439) 7.223======================= Grid point 695 (143/144) =======================q-point: ( 0.29 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 688Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.092 ( 6.189 9.432 -0.391) 11.288 3.511 ( -3.667 -1.597 4.429) 5.968 3.896 ( 19.994 7.901 3.895) 21.849 4.007 ( -6.430 16.779 -6.305) 19.043 4.313 ( 4.523 0.584 1.261) 4.732 4.538 ( -1.735 -0.979 -3.408) 3.948 4.802 ( 0.365 0.371 -0.806) 0.960 5.515 ( -1.090 0.360 0.568) 1.281 5.552 ( -1.734 -4.123 1.106) 4.607 8.718 ( -3.345 -5.854 0.122) 6.743 9.682 ( 1.536 3.164 0.465) 3.548 10.001 ( -4.580 -7.816 0.956) 9.109 12.029 ( 2.744 4.676 -0.123) 5.423 13.544 ( 0.552 3.207 -0.646) 3.318 13.787 ( -2.225 -6.637 -0.422) 7.013======================= Grid point 696 (144/144) =======================q-point: ( 0.36 0.29 0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 3.36e-05 3.36e-05 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 686Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 3.222 ( -5.498 8.687 0.594) 10.298 3.447 ( 4.760 -6.713 1.829) 8.430 4.005 ( -11.922 15.402 -0.531) 19.484 4.225 ( 7.828 4.792 3.421) 9.795 4.294 ( -4.250 -7.869 4.926) 10.210 4.516 ( -1.297 3.485 -9.890) 10.566 4.808 ( -0.563 0.859 -1.226) 1.599 5.458 ( -0.420 1.308 0.666) 1.527 5.553 ( 4.836 -8.575 0.763) 9.874 8.655 ( 1.260 -2.196 0.109) 2.534 9.743 ( -2.414 4.375 0.732) 5.050 9.892 ( 3.347 -5.830 1.274) 6.842 12.079 ( -1.533 2.631 -0.245) 3.055 13.589 ( -1.408 3.747 -0.512) 4.036 13.707 ( 2.228 -5.301 -0.793) 5.804=================== 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 3/20580 10.0 2128.957 2128.957 2341.939 0.000 -0.000 -0.000 3/20580 20.0 922.096 922.096 978.824 0.000 0.000 -0.000 3/20580 30.0 398.031 398.031 361.866 0.000 0.000 -0.000 3/20580 40.0 224.913 224.913 189.515 0.000 0.000 -0.000 3/20580 50.0 154.604 154.604 124.967 0.000 0.000 -0.000 3/20580 60.0 117.528 117.528 92.815 0.000 0.000 -0.000 3/20580 70.0 94.286 94.286 73.463 0.000 0.000 -0.000 3/20580 80.0 78.164 78.164 60.413 0.000 0.000 -0.000 3/20580 90.0 66.305 66.305 51.004 0.000 0.000 -0.000 3/20580 100.0 57.260 57.260 43.934 0.000 0.000 -0.000 3/20580 110.0 50.187 50.187 38.463 0.000 0.000 -0.000 3/20580 120.0 44.545 44.545 34.133 0.000 0.000 -0.000 3/20580 130.0 39.969 39.969 30.639 0.000 0.000 -0.000 3/20580 140.0 36.203 36.203 27.773 0.000 0.000 -0.000 3/20580 150.0 33.061 33.061 25.387 0.000 0.000 -0.000 3/20580 160.0 30.409 30.409 23.375 0.000 0.000 -0.000 3/20580 170.0 28.146 28.146 21.658 0.000 0.000 -0.000 3/20580 180.0 26.194 26.194 20.177 0.000 0.000 -0.000 3/20580 190.0 24.497 24.497 18.889 0.000 0.000 -0.000 3/20580 200.0 23.008 23.008 17.758 0.000 0.000 -0.000 3/20580 210.0 21.692 21.692 16.757 0.000 0.000 -0.000 3/20580 220.0 20.521 20.521 15.866 0.000 0.000 -0.000 3/20580 230.0 19.473 19.473 15.068 0.000 0.000 -0.000 3/20580 240.0 18.529 18.529 14.348 0.000 0.000 -0.000 3/20580 250.0 17.675 17.675 13.696 0.000 0.000 -0.000 3/20580 260.0 16.899 16.899 13.102 0.000 0.000 -0.000 3/20580 270.0 16.190 16.190 12.560 0.000 0.000 -0.000 3/20580 280.0 15.539 15.539 12.062 0.000 0.000 -0.000 3/20580 290.0 14.941 14.941 11.603 0.000 0.000 -0.000 3/20580 300.0 14.388 14.388 11.179 0.000 0.000 -0.000 3/20580 310.0 13.876 13.876 10.785 0.000 0.000 -0.000 3/20580 320.0 13.400 13.400 10.420 0.000 0.000 -0.000 3/20580 330.0 12.957 12.957 10.079 0.000 0.000 -0.000 3/20580 340.0 12.543 12.543 9.760 0.000 0.000 -0.000 3/20580 350.0 12.156 12.156 9.462 0.000 0.000 -0.000 3/20580 360.0 11.792 11.792 9.181 0.000 0.000 -0.000 3/20580 370.0 11.450 11.450 8.918 0.000 0.000 -0.000 3/20580 380.0 11.128 11.128 8.669 0.000 0.000 -0.000 3/20580 390.0 10.824 10.824 8.435 0.000 0.000 -0.000 3/20580 400.0 10.537 10.537 8.213 0.000 0.000 -0.000 3/20580 410.0 10.265 10.265 8.002 0.000 0.000 -0.000 3/20580 420.0 10.007 10.007 7.803 0.000 0.000 -0.000 3/20580 430.0 9.762 9.762 7.613 0.000 0.000 -0.000 3/20580 440.0 9.529 9.529 7.433 0.000 0.000 -0.000 3/20580 450.0 9.307 9.307 7.261 0.000 0.000 -0.000 3/20580 460.0 9.096 9.096 7.097 0.000 0.000 -0.000 3/20580 470.0 8.894 8.894 6.941 0.000 0.000 -0.000 3/20580 480.0 8.701 8.701 6.791 0.000 0.000 -0.000 3/20580 490.0 8.516 8.516 6.648 0.000 0.000 -0.000 3/20580 500.0 8.340 8.340 6.511 0.000 0.000 -0.000 3/20580 510.0 8.170 8.170 6.380 0.000 0.000 -0.000 3/20580 520.0 8.008 8.008 6.253 0.000 0.000 -0.000 3/20580 530.0 7.852 7.852 6.132 0.000 0.000 -0.000 3/20580 540.0 7.702 7.702 6.016 0.000 0.000 -0.000 3/20580 550.0 7.558 7.558 5.904 0.000 0.000 -0.000 3/20580 560.0 7.419 7.419 5.796 0.000 0.000 -0.000 3/20580 570.0 7.285 7.285 5.692 0.000 0.000 -0.000 3/20580 580.0 7.156 7.156 5.592 0.000 0.000 -0.000 3/20580 590.0 7.032 7.032 5.495 0.000 0.000 -0.000 3/20580 600.0 6.912 6.912 5.402 0.000 0.000 -0.000 3/20580 610.0 6.796 6.796 5.312 0.000 0.000 -0.000 3/20580 620.0 6.684 6.684 5.224 0.000 0.000 -0.000 3/20580 630.0 6.575 6.575 5.140 0.000 0.000 -0.000 3/20580 640.0 6.471 6.471 5.058 0.000 0.000 -0.000 3/20580 650.0 6.369 6.369 4.979 0.000 0.000 -0.000 3/20580 660.0 6.271 6.271 4.903 0.000 0.000 -0.000 3/20580 670.0 6.175 6.175 4.829 0.000 0.000 -0.000 3/20580 680.0 6.083 6.083 4.757 0.000 0.000 -0.000 3/20580 690.0 5.993 5.993 4.687 0.000 0.000 -0.000 3/20580 700.0 5.906 5.906 4.619 0.000 0.000 -0.000 3/20580 710.0 5.822 5.822 4.553 0.000 0.000 -0.000 3/20580 720.0 5.740 5.740 4.489 0.000 0.000 -0.000 3/20580 730.0 5.660 5.660 4.427 0.000 0.000 -0.000 3/20580 740.0 5.583 5.583 4.367 0.000 0.000 -0.000 3/20580 750.0 5.507 5.507 4.308 0.000 0.000 -0.000 3/20580 760.0 5.434 5.434 4.251 0.000 0.000 -0.000 3/20580 770.0 5.362 5.362 4.195 0.000 0.000 -0.000 3/20580 780.0 5.293 5.293 4.141 0.000 0.000 -0.000 3/20580 790.0 5.225 5.225 4.088 0.000 0.000 -0.000 3/20580 800.0 5.159 5.159 4.036 0.000 0.000 -0.000 3/20580 810.0 5.095 5.095 3.986 0.000 0.000 -0.000 3/20580 820.0 5.032 5.032 3.937 0.000 0.000 -0.000 3/20580 830.0 4.971 4.971 3.889 0.000 0.000 -0.000 3/20580 840.0 4.911 4.911 3.843 0.000 0.000 -0.000 3/20580 850.0 4.853 4.853 3.797 0.000 0.000 -0.000 3/20580 860.0 4.796 4.796 3.753 0.000 0.000 -0.000 3/20580 870.0 4.740 4.740 3.710 0.000 0.000 -0.000 3/20580 880.0 4.686 4.686 3.667 0.000 0.000 -0.000 3/20580 890.0 4.633 4.633 3.626 0.000 0.000 -0.000 3/20580 900.0 4.581 4.581 3.585 0.000 0.000 -0.000 3/20580 910.0 4.530 4.530 3.546 0.000 0.000 -0.000 3/20580 920.0 4.481 4.481 3.507 0.000 0.000 -0.000 3/20580 930.0 4.432 4.432 3.469 0.000 0.000 -0.000 3/20580 940.0 4.385 4.385 3.432 0.000 0.000 -0.000 3/20580 950.0 4.338 4.338 3.396 0.000 0.000 -0.000 3/20580 960.0 4.293 4.293 3.360 0.000 0.000 -0.000 3/20580 970.0 4.248 4.248 3.326 0.000 0.000 -0.000 3/20580 980.0 4.205 4.205 3.292 0.000 0.000 -0.000 3/20580 990.0 4.162 4.162 3.258 0.000 0.000 -0.000 3/20580 1000.0 4.120 4.120 3.226 0.000 0.000 -0.000 3/20580Thermal conductivity related properties were written into "kappa-m14147.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 20:25:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|