# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/257a99e2-821a-42ad-8484-7fa82b604632/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 KNdTe2 / R-3m (166) / materials id 11740](https://mdr.nims.go.jp/datasets/1510fa2a-69de-49db-9477-3af28ac4e7f4) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-07 23:57:33]-------------------------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 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)Number of symmetry operations in supercell: 324------------------------------ primitive cell ------------------------------Lattice vectors: a 2.275285232484622 1.313636541458174 8.134402853333324 b -2.275285232484617 1.313636541458174 8.134402853333324 c 0.000000000000002 -2.627273082916351 8.134402853333324Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 *2 Te 0.73850257743546 0.73850257743546 0.73850257743546 127.600 3 Te 0.26149742256454 0.26149742256454 0.26149742256454 127.600 *4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242-------------------------------- unit cell ---------------------------------Lattice vectors: a 4.550570464969239 0.000000000000000 0.000000000000000 b -2.275285232484619 3.940909624374525 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403208559999996Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.16666666666667 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 3 K 0.66666666666667 0.33333333333333 0.83333333333333 39.098 > 1 *4 Te 0.66666666666667 0.33333333333333 0.07183591076880 127.600 > 2 5 Te 0.00000000000000 0.00000000000000 0.26149742256454 127.600 > 3 6 Te 0.33333333333333 0.66666666666667 0.40516924410213 127.600 > 2 7 Te 0.66666666666667 0.33333333333333 0.59483075589787 127.600 > 3 8 Te 0.00000000000000 0.00000000000000 0.73850257743546 127.600 > 2 9 Te 0.33333333333333 0.66666666666667 0.92816408923120 127.600 > 3 *10 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 4 11 Nd 0.66666666666667 0.33333333333333 0.33333333333333 144.242 > 4 12 Nd 0.33333333333333 0.66666666666667 0.66666666666667 144.242 > 4-------------------------------- super cell --------------------------------Lattice vectors: a 13.651711394907716 0.000000000000000 0.000000000000000 b -6.825855697453857 11.822728873123575 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403208559999996Atomic positions (fractional): *1 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 2 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 3 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 4 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 5 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 6 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 7 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 8 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 9 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 20 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 21 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 22 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 23 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 24 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 25 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 26 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 27 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 *28 Te 0.22222222222222 0.11111111111111 0.07183591076880 127.600 > 2 29 Te 0.55555555555556 0.11111111111111 0.07183591076880 127.600 > 2 30 Te 0.88888888888889 0.11111111111111 0.07183591076880 127.600 > 2 31 Te 0.22222222222222 0.44444444444444 0.07183591076880 127.600 > 2 32 Te 0.55555555555556 0.44444444444444 0.07183591076880 127.600 > 2 33 Te 0.88888888888889 0.44444444444444 0.07183591076880 127.600 > 2 34 Te 0.22222222222222 0.77777777777778 0.07183591076880 127.600 > 2 35 Te 0.55555555555556 0.77777777777778 0.07183591076880 127.600 > 2 36 Te 0.88888888888889 0.77777777777778 0.07183591076880 127.600 > 2 37 Te 0.00000000000000 0.00000000000000 0.26149742256454 127.600 > 3 38 Te 0.33333333333333 0.00000000000000 0.26149742256454 127.600 > 3 39 Te 0.66666666666667 0.00000000000000 0.26149742256454 127.600 > 3 40 Te 0.00000000000000 0.33333333333333 0.26149742256454 127.600 > 3 41 Te 0.33333333333333 0.33333333333333 0.26149742256454 127.600 > 3 42 Te 0.66666666666667 0.33333333333333 0.26149742256454 127.600 > 3 43 Te 0.00000000000000 0.66666666666667 0.26149742256454 127.600 > 3 44 Te 0.33333333333333 0.66666666666667 0.26149742256454 127.600 > 3 45 Te 0.66666666666667 0.66666666666667 0.26149742256454 127.600 > 3 46 Te 0.11111111111111 0.22222222222222 0.40516924410213 127.600 > 2 47 Te 0.44444444444444 0.22222222222222 0.40516924410213 127.600 > 2 48 Te 0.77777777777778 0.22222222222222 0.40516924410213 127.600 > 2 49 Te 0.11111111111111 0.55555555555556 0.40516924410213 127.600 > 2 50 Te 0.44444444444444 0.55555555555556 0.40516924410213 127.600 > 2 51 Te 0.77777777777778 0.55555555555556 0.40516924410213 127.600 > 2 52 Te 0.11111111111111 0.88888888888889 0.40516924410213 127.600 > 2 53 Te 0.44444444444444 0.88888888888889 0.40516924410213 127.600 > 2 54 Te 0.77777777777778 0.88888888888889 0.40516924410213 127.600 > 2 55 Te 0.22222222222222 0.11111111111111 0.59483075589787 127.600 > 3 56 Te 0.55555555555556 0.11111111111111 0.59483075589787 127.600 > 3 57 Te 0.88888888888889 0.11111111111111 0.59483075589787 127.600 > 3 58 Te 0.22222222222222 0.44444444444444 0.59483075589787 127.600 > 3 59 Te 0.55555555555556 0.44444444444444 0.59483075589787 127.600 > 3 60 Te 0.88888888888889 0.44444444444444 0.59483075589787 127.600 > 3 61 Te 0.22222222222222 0.77777777777778 0.59483075589787 127.600 > 3 62 Te 0.55555555555556 0.77777777777778 0.59483075589787 127.600 > 3 63 Te 0.88888888888889 0.77777777777778 0.59483075589787 127.600 > 3 64 Te 0.00000000000000 0.00000000000000 0.73850257743546 127.600 > 2 65 Te 0.33333333333333 0.00000000000000 0.73850257743546 127.600 > 2 66 Te 0.66666666666667 0.00000000000000 0.73850257743546 127.600 > 2 67 Te 0.00000000000000 0.33333333333333 0.73850257743546 127.600 > 2 68 Te 0.33333333333333 0.33333333333333 0.73850257743546 127.600 > 2 69 Te 0.66666666666667 0.33333333333333 0.73850257743546 127.600 > 2 70 Te 0.00000000000000 0.66666666666667 0.73850257743546 127.600 > 2 71 Te 0.33333333333333 0.66666666666667 0.73850257743546 127.600 > 2 72 Te 0.66666666666667 0.66666666666667 0.73850257743546 127.600 > 2 73 Te 0.11111111111111 0.22222222222222 0.92816408923120 127.600 > 3 74 Te 0.44444444444444 0.22222222222222 0.92816408923120 127.600 > 3 75 Te 0.77777777777778 0.22222222222222 0.92816408923120 127.600 > 3 76 Te 0.11111111111111 0.55555555555556 0.92816408923120 127.600 > 3 77 Te 0.44444444444444 0.55555555555556 0.92816408923120 127.600 > 3 78 Te 0.77777777777778 0.55555555555556 0.92816408923120 127.600 > 3 79 Te 0.11111111111111 0.88888888888889 0.92816408923120 127.600 > 3 80 Te 0.44444444444444 0.88888888888889 0.92816408923120 127.600 > 3 81 Te 0.77777777777778 0.88888888888889 0.92816408923120 127.600 > 3 *82 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 4 83 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 4 84 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 4 85 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 4 86 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 4 87 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 4 88 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 4 89 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 4 90 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 4 91 Nd 0.22222222222222 0.11111111111111 0.33333333333333 144.242 > 4 92 Nd 0.55555555555556 0.11111111111111 0.33333333333333 144.242 > 4 93 Nd 0.88888888888889 0.11111111111111 0.33333333333333 144.242 > 4 94 Nd 0.22222222222222 0.44444444444444 0.33333333333333 144.242 > 4 95 Nd 0.55555555555556 0.44444444444444 0.33333333333333 144.242 > 4 96 Nd 0.88888888888889 0.44444444444444 0.33333333333333 144.242 > 4 97 Nd 0.22222222222222 0.77777777777778 0.33333333333333 144.242 > 4 98 Nd 0.55555555555556 0.77777777777778 0.33333333333333 144.242 > 4 99 Nd 0.88888888888889 0.77777777777778 0.33333333333333 144.242 > 4 100 Nd 0.11111111111111 0.22222222222222 0.66666666666667 144.242 > 4 101 Nd 0.44444444444444 0.22222222222222 0.66666666666667 144.242 > 4 102 Nd 0.77777777777778 0.22222222222222 0.66666666666667 144.242 > 4 103 Nd 0.11111111111111 0.55555555555556 0.66666666666667 144.242 > 4 104 Nd 0.44444444444444 0.55555555555556 0.66666666666667 144.242 > 4 105 Nd 0.77777777777778 0.55555555555556 0.66666666666667 144.242 > 4 106 Nd 0.11111111111111 0.88888888888889 0.66666666666667 144.242 > 4 107 Nd 0.44444444444444 0.88888888888889 0.66666666666667 144.242 > 4 108 Nd 0.77777777777778 0.88888888888889 0.66666666666667 144.242 > 4----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.2512600 -0.0000000 0.0000000 0.0000000 9.2512600 0.0000000 0.0000000 0.0000000 5.2777830-------------------------- Born effective charges -------------------------- 1 K 1.1332174 -0.0000000 0.0000000 0.0000000 1.1332174 0.0000000 0.0000000 0.0000000 1.8717157 2 Te -3.2212888 0.0000000 0.0000000 0.0000000 -3.2212888 0.0000000 0.0000000 0.0000000 -1.8019532 3 Te -3.2212888 0.0000000 0.0000000 0.0000000 -3.2212888 0.0000000 0.0000000 0.0000000 -1.8019532 4 Nd 5.3093603 -0.0000000 0.0000000 0.0000000 5.3093603 0.0000000 0.0000000 0.0000000 1.7321907----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 166Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), data: True-----Solver_atoms: 1 -- 108 / 108Time (Solver_compr_matrix_reshape): 0.006Solver_block: 80 / 80 - Time: 0.113Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.120--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324Permutation basis: 2568/2568Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 215Number of blocks in projector: 166Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 3--- Eigsh_solver_block: 1 / 3 ---Block_size: 97Use standard eigh solver.--- Eigsh_solver_block: 2 / 3 ---Block_size: 64Use standard eigh solver.--- Eigsh_solver_block: 3 / 3 ---Block_size: 54Use standard eigh solver.Tree of FC basis block matrices:- (215, 209), data: False|-- (54, 51), data: True|-- (64, 64), data: True|-- (97, 94), 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 23:57:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:57:37]-------------------------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 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.275285232484622 1.313636541458174 8.134402853333324 b -2.275285232484617 1.313636541458174 8.134402853333324 c 0.000000000000002 -2.627273082916351 8.134402853333324Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Te 0.73850257743546 0.73850257743546 0.73850257743546 127.600 3 Te 0.26149742256454 0.26149742256454 0.26149742256454 127.600 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242-------------------------------- supercell ---------------------------------Lattice vectors: a 13.651711394907716 0.000000000000000 0.000000000000000 b -6.825855697453857 11.822728873123575 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403208559999996Atomic positions (fractional): 1 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 2 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 3 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 4 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 5 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 6 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 7 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 8 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 9 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 20 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 21 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 22 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 23 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 24 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 25 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 26 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 27 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 28 Te 0.22222222222222 0.11111111111111 0.07183591076880 127.600 > 28 29 Te 0.55555555555556 0.11111111111111 0.07183591076880 127.600 > 28 30 Te 0.88888888888889 0.11111111111111 0.07183591076880 127.600 > 28 31 Te 0.22222222222222 0.44444444444444 0.07183591076880 127.600 > 28 32 Te 0.55555555555556 0.44444444444444 0.07183591076880 127.600 > 28 33 Te 0.88888888888889 0.44444444444444 0.07183591076880 127.600 > 28 34 Te 0.22222222222222 0.77777777777778 0.07183591076880 127.600 > 28 35 Te 0.55555555555556 0.77777777777778 0.07183591076880 127.600 > 28 36 Te 0.88888888888889 0.77777777777778 0.07183591076880 127.600 > 28 37 Te 0.00000000000000 0.00000000000000 0.26149742256454 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.26149742256454 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.26149742256454 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.26149742256454 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.26149742256454 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.26149742256454 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.26149742256454 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.26149742256454 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.26149742256454 127.600 > 37 46 Te 0.11111111111111 0.22222222222222 0.40516924410213 127.600 > 28 47 Te 0.44444444444444 0.22222222222222 0.40516924410213 127.600 > 28 48 Te 0.77777777777778 0.22222222222222 0.40516924410213 127.600 > 28 49 Te 0.11111111111111 0.55555555555556 0.40516924410213 127.600 > 28 50 Te 0.44444444444444 0.55555555555556 0.40516924410213 127.600 > 28 51 Te 0.77777777777778 0.55555555555556 0.40516924410213 127.600 > 28 52 Te 0.11111111111111 0.88888888888889 0.40516924410213 127.600 > 28 53 Te 0.44444444444444 0.88888888888889 0.40516924410213 127.600 > 28 54 Te 0.77777777777778 0.88888888888889 0.40516924410213 127.600 > 28 55 Te 0.22222222222222 0.11111111111111 0.59483075589787 127.600 > 37 56 Te 0.55555555555556 0.11111111111111 0.59483075589787 127.600 > 37 57 Te 0.88888888888889 0.11111111111111 0.59483075589787 127.600 > 37 58 Te 0.22222222222222 0.44444444444444 0.59483075589787 127.600 > 37 59 Te 0.55555555555556 0.44444444444444 0.59483075589787 127.600 > 37 60 Te 0.88888888888889 0.44444444444444 0.59483075589787 127.600 > 37 61 Te 0.22222222222222 0.77777777777778 0.59483075589787 127.600 > 37 62 Te 0.55555555555556 0.77777777777778 0.59483075589787 127.600 > 37 63 Te 0.88888888888889 0.77777777777778 0.59483075589787 127.600 > 37 64 Te 0.00000000000000 0.00000000000000 0.73850257743546 127.600 > 28 65 Te 0.33333333333333 0.00000000000000 0.73850257743546 127.600 > 28 66 Te 0.66666666666667 0.00000000000000 0.73850257743546 127.600 > 28 67 Te 0.00000000000000 0.33333333333333 0.73850257743546 127.600 > 28 68 Te 0.33333333333333 0.33333333333333 0.73850257743546 127.600 > 28 69 Te 0.66666666666667 0.33333333333333 0.73850257743546 127.600 > 28 70 Te 0.00000000000000 0.66666666666667 0.73850257743546 127.600 > 28 71 Te 0.33333333333333 0.66666666666667 0.73850257743546 127.600 > 28 72 Te 0.66666666666667 0.66666666666667 0.73850257743546 127.600 > 28 73 Te 0.11111111111111 0.22222222222222 0.92816408923120 127.600 > 37 74 Te 0.44444444444444 0.22222222222222 0.92816408923120 127.600 > 37 75 Te 0.77777777777778 0.22222222222222 0.92816408923120 127.600 > 37 76 Te 0.11111111111111 0.55555555555556 0.92816408923120 127.600 > 37 77 Te 0.44444444444444 0.55555555555556 0.92816408923120 127.600 > 37 78 Te 0.77777777777778 0.55555555555556 0.92816408923120 127.600 > 37 79 Te 0.11111111111111 0.88888888888889 0.92816408923120 127.600 > 37 80 Te 0.44444444444444 0.88888888888889 0.92816408923120 127.600 > 37 81 Te 0.77777777777778 0.88888888888889 0.92816408923120 127.600 > 37 82 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 82 83 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 82 84 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 82 85 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 82 86 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 82 87 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 82 88 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 82 89 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 82 90 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 82 91 Nd 0.22222222222222 0.11111111111111 0.33333333333333 144.242 > 82 92 Nd 0.55555555555556 0.11111111111111 0.33333333333333 144.242 > 82 93 Nd 0.88888888888889 0.11111111111111 0.33333333333333 144.242 > 82 94 Nd 0.22222222222222 0.44444444444444 0.33333333333333 144.242 > 82 95 Nd 0.55555555555556 0.44444444444444 0.33333333333333 144.242 > 82 96 Nd 0.88888888888889 0.44444444444444 0.33333333333333 144.242 > 82 97 Nd 0.22222222222222 0.77777777777778 0.33333333333333 144.242 > 82 98 Nd 0.55555555555556 0.77777777777778 0.33333333333333 144.242 > 82 99 Nd 0.88888888888889 0.77777777777778 0.33333333333333 144.242 > 82 100 Nd 0.11111111111111 0.22222222222222 0.66666666666667 144.242 > 82 101 Nd 0.44444444444444 0.22222222222222 0.66666666666667 144.242 > 82 102 Nd 0.77777777777778 0.22222222222222 0.66666666666667 144.242 > 82 103 Nd 0.11111111111111 0.55555555555556 0.66666666666667 144.242 > 82 104 Nd 0.44444444444444 0.55555555555556 0.66666666666667 144.242 > 82 105 Nd 0.77777777777778 0.55555555555556 0.66666666666667 144.242 > 82 106 Nd 0.11111111111111 0.88888888888889 0.66666666666667 144.242 > 82 107 Nd 0.44444444444444 0.88888888888889 0.66666666666667 144.242 > 82 108 Nd 0.77777777777778 0.88888888888889 0.66666666666667 144.242 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 9.2512600 -0.0000000 0.0000000 0.0000000 9.2512600 0.0000000 0.0000000 0.0000000 5.2777830-------------------------- Born effective charges -------------------------- 1 K 1.1332174 -0.0000000 0.0000000 0.0000000 1.1332174 0.0000000 0.0000000 0.0000000 1.8717157 2 Te -3.2212888 0.0000000 0.0000000 0.0000000 -3.2212888 0.0000000 0.0000000 0.0000000 -1.8019532 3 Te -3.2212888 0.0000000 0.0000000 0.0000000 -3.2212888 0.0000000 0.0000000 0.0000000 -1.8019532 4 Nd 5.3093603 -0.0000000 0.0000000 0.0000000 5.3093603 0.0000000 0.0000000 0.0000000 1.7321907----------------------------------------------------------------------------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[ 28, 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[ 82, 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: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy)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 23:57:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-07 23:57:42]-------------------------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 1]Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333]Spacegroup: R-3m (166)------------------------------ primitive cell ------------------------------Lattice vectors: a 2.275285232484622 1.313636541458174 8.134402853333324 b -2.275285232484617 1.313636541458174 8.134402853333324 c 0.000000000000002 -2.627273082916351 8.134402853333324Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 2 Te 0.73850257743546 0.73850257743546 0.73850257743546 127.600 3 Te 0.26149742256454 0.26149742256454 0.26149742256454 127.600 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242-------------------------------- supercell ---------------------------------Lattice vectors: a 13.651711394907716 0.000000000000000 0.000000000000000 b -6.825855697453857 11.822728873123575 0.000000000000000 c 0.000000000000000 0.000000000000000 24.403208559999996Atomic positions (fractional): 1 K 0.11111111111111 0.22222222222222 0.16666666666667 39.098 > 1 2 K 0.44444444444444 0.22222222222222 0.16666666666667 39.098 > 1 3 K 0.77777777777778 0.22222222222222 0.16666666666667 39.098 > 1 4 K 0.11111111111111 0.55555555555556 0.16666666666667 39.098 > 1 5 K 0.44444444444444 0.55555555555556 0.16666666666667 39.098 > 1 6 K 0.77777777777778 0.55555555555556 0.16666666666667 39.098 > 1 7 K 0.11111111111111 0.88888888888889 0.16666666666667 39.098 > 1 8 K 0.44444444444444 0.88888888888889 0.16666666666667 39.098 > 1 9 K 0.77777777777778 0.88888888888889 0.16666666666667 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.22222222222222 0.11111111111111 0.83333333333333 39.098 > 1 20 K 0.55555555555556 0.11111111111111 0.83333333333333 39.098 > 1 21 K 0.88888888888889 0.11111111111111 0.83333333333333 39.098 > 1 22 K 0.22222222222222 0.44444444444444 0.83333333333333 39.098 > 1 23 K 0.55555555555556 0.44444444444444 0.83333333333333 39.098 > 1 24 K 0.88888888888889 0.44444444444444 0.83333333333333 39.098 > 1 25 K 0.22222222222222 0.77777777777778 0.83333333333333 39.098 > 1 26 K 0.55555555555556 0.77777777777778 0.83333333333333 39.098 > 1 27 K 0.88888888888889 0.77777777777778 0.83333333333333 39.098 > 1 28 Te 0.22222222222222 0.11111111111111 0.07183591076880 127.600 > 28 29 Te 0.55555555555556 0.11111111111111 0.07183591076880 127.600 > 28 30 Te 0.88888888888889 0.11111111111111 0.07183591076880 127.600 > 28 31 Te 0.22222222222222 0.44444444444444 0.07183591076880 127.600 > 28 32 Te 0.55555555555556 0.44444444444444 0.07183591076880 127.600 > 28 33 Te 0.88888888888889 0.44444444444444 0.07183591076880 127.600 > 28 34 Te 0.22222222222222 0.77777777777778 0.07183591076880 127.600 > 28 35 Te 0.55555555555556 0.77777777777778 0.07183591076880 127.600 > 28 36 Te 0.88888888888889 0.77777777777778 0.07183591076880 127.600 > 28 37 Te 0.00000000000000 0.00000000000000 0.26149742256454 127.600 > 37 38 Te 0.33333333333333 0.00000000000000 0.26149742256454 127.600 > 37 39 Te 0.66666666666667 0.00000000000000 0.26149742256454 127.600 > 37 40 Te 0.00000000000000 0.33333333333333 0.26149742256454 127.600 > 37 41 Te 0.33333333333333 0.33333333333333 0.26149742256454 127.600 > 37 42 Te 0.66666666666667 0.33333333333333 0.26149742256454 127.600 > 37 43 Te 0.00000000000000 0.66666666666667 0.26149742256454 127.600 > 37 44 Te 0.33333333333333 0.66666666666667 0.26149742256454 127.600 > 37 45 Te 0.66666666666667 0.66666666666667 0.26149742256454 127.600 > 37 46 Te 0.11111111111111 0.22222222222222 0.40516924410213 127.600 > 28 47 Te 0.44444444444444 0.22222222222222 0.40516924410213 127.600 > 28 48 Te 0.77777777777778 0.22222222222222 0.40516924410213 127.600 > 28 49 Te 0.11111111111111 0.55555555555556 0.40516924410213 127.600 > 28 50 Te 0.44444444444444 0.55555555555556 0.40516924410213 127.600 > 28 51 Te 0.77777777777778 0.55555555555556 0.40516924410213 127.600 > 28 52 Te 0.11111111111111 0.88888888888889 0.40516924410213 127.600 > 28 53 Te 0.44444444444444 0.88888888888889 0.40516924410213 127.600 > 28 54 Te 0.77777777777778 0.88888888888889 0.40516924410213 127.600 > 28 55 Te 0.22222222222222 0.11111111111111 0.59483075589787 127.600 > 37 56 Te 0.55555555555556 0.11111111111111 0.59483075589787 127.600 > 37 57 Te 0.88888888888889 0.11111111111111 0.59483075589787 127.600 > 37 58 Te 0.22222222222222 0.44444444444444 0.59483075589787 127.600 > 37 59 Te 0.55555555555556 0.44444444444444 0.59483075589787 127.600 > 37 60 Te 0.88888888888889 0.44444444444444 0.59483075589787 127.600 > 37 61 Te 0.22222222222222 0.77777777777778 0.59483075589787 127.600 > 37 62 Te 0.55555555555556 0.77777777777778 0.59483075589787 127.600 > 37 63 Te 0.88888888888889 0.77777777777778 0.59483075589787 127.600 > 37 64 Te 0.00000000000000 0.00000000000000 0.73850257743546 127.600 > 28 65 Te 0.33333333333333 0.00000000000000 0.73850257743546 127.600 > 28 66 Te 0.66666666666667 0.00000000000000 0.73850257743546 127.600 > 28 67 Te 0.00000000000000 0.33333333333333 0.73850257743546 127.600 > 28 68 Te 0.33333333333333 0.33333333333333 0.73850257743546 127.600 > 28 69 Te 0.66666666666667 0.33333333333333 0.73850257743546 127.600 > 28 70 Te 0.00000000000000 0.66666666666667 0.73850257743546 127.600 > 28 71 Te 0.33333333333333 0.66666666666667 0.73850257743546 127.600 > 28 72 Te 0.66666666666667 0.66666666666667 0.73850257743546 127.600 > 28 73 Te 0.11111111111111 0.22222222222222 0.92816408923120 127.600 > 37 74 Te 0.44444444444444 0.22222222222222 0.92816408923120 127.600 > 37 75 Te 0.77777777777778 0.22222222222222 0.92816408923120 127.600 > 37 76 Te 0.11111111111111 0.55555555555556 0.92816408923120 127.600 > 37 77 Te 0.44444444444444 0.55555555555556 0.92816408923120 127.600 > 37 78 Te 0.77777777777778 0.55555555555556 0.92816408923120 127.600 > 37 79 Te 0.11111111111111 0.88888888888889 0.92816408923120 127.600 > 37 80 Te 0.44444444444444 0.88888888888889 0.92816408923120 127.600 > 37 81 Te 0.77777777777778 0.88888888888889 0.92816408923120 127.600 > 37 82 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 82 83 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 82 84 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 82 85 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 82 86 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 82 87 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 82 88 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 82 89 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 82 90 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 82 91 Nd 0.22222222222222 0.11111111111111 0.33333333333333 144.242 > 82 92 Nd 0.55555555555556 0.11111111111111 0.33333333333333 144.242 > 82 93 Nd 0.88888888888889 0.11111111111111 0.33333333333333 144.242 > 82 94 Nd 0.22222222222222 0.44444444444444 0.33333333333333 144.242 > 82 95 Nd 0.55555555555556 0.44444444444444 0.33333333333333 144.242 > 82 96 Nd 0.88888888888889 0.44444444444444 0.33333333333333 144.242 > 82 97 Nd 0.22222222222222 0.77777777777778 0.33333333333333 144.242 > 82 98 Nd 0.55555555555556 0.77777777777778 0.33333333333333 144.242 > 82 99 Nd 0.88888888888889 0.77777777777778 0.33333333333333 144.242 > 82 100 Nd 0.11111111111111 0.22222222222222 0.66666666666667 144.242 > 82 101 Nd 0.44444444444444 0.22222222222222 0.66666666666667 144.242 > 82 102 Nd 0.77777777777778 0.22222222222222 0.66666666666667 144.242 > 82 103 Nd 0.11111111111111 0.55555555555556 0.66666666666667 144.242 > 82 104 Nd 0.44444444444444 0.55555555555556 0.66666666666667 144.242 > 82 105 Nd 0.77777777777778 0.55555555555556 0.66666666666667 144.242 > 82 106 Nd 0.11111111111111 0.88888888888889 0.66666666666667 144.242 > 82 107 Nd 0.44444444444444 0.88888888888889 0.66666666666667 144.242 > 82 108 Nd 0.77777777777778 0.88888888888889 0.66666666666667 144.242 > 82----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 9.2512600 -0.0000000 0.0000000 0.0000000 9.2512600 0.0000000 0.0000000 0.0000000 5.2777830-------------------------- Born effective charges -------------------------- 1 K 1.1332174 -0.0000000 0.0000000 0.0000000 1.1332174 0.0000000 0.0000000 0.0000000 1.8717157 2 Te -3.2212888 0.0000000 0.0000000 0.0000000 -3.2212888 0.0000000 0.0000000 0.0000000 -1.8019532 3 Te -3.2212888 0.0000000 0.0000000 0.0000000 -3.2212888 0.0000000 0.0000000 0.0000000 -1.8019532 4 Nd 5.3093603 -0.0000000 0.0000000 0.0000000 5.3093603 0.0000000 0.0000000 0.0000000 1.7321907----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy)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 ... [ 13 13 13 ]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: 0.79, Number of G-points: 313, Lambda: 0.23Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/231) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating 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 2.612 ( 0.000 0.000 0.000) 0.000 2.612 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/231) =======================q-point: ( 0.08 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.281 ( 13.665 7.890 -5.583) 16.738 0.351 ( 16.302 9.412 -6.146) 19.801 0.677 ( 27.533 15.896 11.034) 33.652 2.576 ( -3.813 -2.202 7.533) 8.725 2.591 ( -2.369 -1.368 -11.449) 11.771 2.786 ( 2.984 1.723 -7.439) 8.198 2.885 ( 5.713 3.298 10.722) 12.589 3.221 ( 0.286 0.165 1.595) 1.629 3.349 ( 0.522 0.301 -2.817) 2.881 3.693 ( 0.040 0.023 -1.205) 1.206 4.339 ( -5.937 -3.428 0.429) 6.869 4.748 ( -2.352 -1.358 -2.806) 3.905======================= Grid point 2 (3/231) =======================q-point: ( 0.15 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.586 ( 14.968 8.642 -5.686) 18.194 0.690 ( 15.443 8.916 -7.132) 19.205 1.282 ( 22.995 13.276 5.546) 27.125 2.504 ( -4.731 -2.731 9.145) 10.652 2.521 ( -0.449 -0.259 -8.921) 8.936 2.838 ( 3.807 2.198 -8.666) 9.717 3.018 ( 1.864 1.076 12.633) 12.815 3.236 ( 0.499 0.288 2.529) 2.594 3.385 ( 3.999 2.309 -3.798) 5.979 3.689 ( -0.604 -0.348 2.169) 2.278 4.151 ( -10.588 -6.113 1.457) 12.312 4.661 ( -3.892 -2.247 -7.122) 8.421======================= Grid point 3 (4/231) =======================q-point: ( 0.23 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.914 ( 15.525 8.963 -5.915) 18.877 0.989 ( 12.930 7.465 -8.533) 17.197 1.695 ( 12.582 7.264 -4.634) 15.250 2.429 ( -4.333 -2.501 9.296) 10.557 2.569 ( 6.846 3.953 2.291) 8.231 2.901 ( 4.106 2.371 -8.118) 9.401 3.037 ( -3.347 -1.932 13.182) 13.737 3.257 ( 0.557 0.322 2.691) 2.767 3.494 ( 5.946 3.433 -3.311) 7.622 3.653 ( -4.905 -2.832 3.393) 6.602 3.911 ( -9.062 -5.232 -0.759) 10.491 4.536 ( -4.526 -2.613 -9.547) 10.883======================= Grid point 4 (5/231) =======================q-point: ( 0.31 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.204 ( 8.447 4.877 -8.978) 13.257 1.234 ( 14.166 8.179 -6.023) 17.431 1.866 ( 6.492 3.748 -6.376) 9.841 2.370 ( -3.402 -1.964 8.899) 9.728 2.806 ( 8.793 5.077 9.056) 13.605 2.970 ( 4.048 2.337 -6.964) 8.387 2.984 ( -3.063 -1.768 12.413) 12.907 3.276 ( 0.324 0.187 2.397) 2.426 3.441 ( -12.890 -7.442 1.875) 15.002 3.604 ( 4.114 2.375 -2.984) 5.610 3.796 ( -1.426 -0.823 -3.520) 3.887 4.411 ( -3.772 -2.178 -8.872) 9.883======================= Grid point 5 (6/231) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.325 ( 4.786 2.763 -5.661) 7.912 1.496 ( 10.305 5.950 -5.237) 13.001 2.011 ( 7.636 4.409 -1.465) 8.938 2.331 ( -2.358 -1.362 7.250) 7.745 2.813 ( -6.135 -3.542 9.348) 11.728 3.035 ( 3.308 1.910 -5.111) 6.381 3.055 ( -3.868 -2.233 1.252) 4.638 3.221 ( -0.757 -0.437 4.803) 4.882 3.285 ( -0.125 -0.072 1.889) 1.894 3.633 ( -0.204 -0.118 -3.815) 3.822 3.810 ( 3.305 1.908 -2.745) 4.701 4.313 ( -3.029 -1.749 -5.733) 6.715======================= Grid point 6 (7/231) =======================q-point: ( 0.46 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.392 ( 2.003 1.156 -1.513) 2.764 1.648 ( 3.884 2.242 -2.291) 5.036 2.168 ( 4.905 2.832 1.078) 5.765 2.310 ( -0.942 -0.544 3.029) 3.218 2.709 ( -3.700 -2.136 1.849) 4.655 2.881 ( -5.607 -3.237 -0.352) 6.484 3.079 ( 1.389 0.802 -2.021) 2.581 3.284 ( -0.218 -0.126 0.836) 0.873 3.296 ( 1.680 0.970 2.275) 2.990 3.621 ( 0.248 0.143 -1.708) 1.731 3.883 ( 2.566 1.482 -0.481) 3.002 4.241 ( -1.849 -1.067 -2.143) 3.025======================= Grid point 14 (8/231) =======================q-point: ( 0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.374 ( -0.000 15.097 12.930) 19.877 0.419 ( 0.000 19.831 4.715) 20.383 0.630 ( 0.000 30.423 3.962) 30.679 2.493 ( 0.000 -5.451 -9.573) 11.017 2.685 ( -0.000 -0.480 5.833) 5.853 2.790 ( 0.000 4.140 -6.951) 8.091 2.860 ( -0.000 4.166 7.722) 8.774 3.206 ( 0.000 -0.339 -1.517) 1.555 3.337 ( 0.000 0.944 -5.158) 5.244 3.670 ( 0.000 1.163 -5.399) 5.523 4.332 ( -0.000 -6.529 -0.523) 6.550 4.775 ( -0.000 -1.903 2.276) 2.967======================= Grid point 15 (9/231) =======================q-point: ( 0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.481 ( 0.307 14.795 8.415) 17.024 0.708 ( 5.243 20.963 -3.534) 21.895 1.118 ( 17.528 21.844 6.114) 28.666 2.437 ( 2.783 -4.818 -8.963) 10.549 2.619 ( -6.688 -0.328 7.935) 10.383 2.799 ( 0.745 3.021 -9.975) 10.449 3.003 ( 5.779 1.907 10.227) 11.900 3.212 ( 1.496 -1.289 -0.017) 1.975 3.351 ( 1.649 3.499 -5.452) 6.685 3.683 ( 1.602 -0.351 -0.930) 1.886 4.217 ( -4.660 -9.239 1.292) 10.428 4.701 ( -5.612 -1.909 -2.139) 6.302======================= Grid point 16 (10/231) =======================q-point: ( 0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.718 ( 9.587 11.328 1.646) 14.931 0.976 ( 5.602 17.752 -5.889) 19.525 1.569 ( 12.556 13.959 -2.372) 18.924 2.472 ( 7.503 0.141 -0.852) 7.552 2.530 ( -5.953 -0.942 8.745) 10.621 2.823 ( 3.526 1.220 -9.715) 10.407 3.098 ( 0.301 -0.395 11.119) 11.130 3.222 ( 1.570 -2.912 1.316) 3.561 3.435 ( 4.420 5.401 -4.246) 8.169 3.702 ( 0.041 0.398 1.196) 1.261 4.014 ( -8.938 -8.337 1.222) 12.283 4.555 ( -6.211 -3.669 -6.970) 10.031======================= Grid point 17 (11/231) =======================q-point: ( 0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.001 ( 11.788 8.105 -3.092) 14.635 1.199 ( 5.612 12.719 -6.287) 15.258 1.797 ( 5.745 7.877 -7.232) 12.139 2.457 ( -4.710 -0.677 8.206) 9.486 2.694 ( 12.257 4.521 6.654) 14.661 2.886 ( 5.526 2.025 -6.852) 9.033 3.093 ( -4.000 -0.187 11.079) 11.780 3.208 ( 1.275 -6.327 1.425) 6.609 3.550 ( 4.347 4.221 -3.538) 7.016 3.653 ( -9.403 0.803 2.871) 9.864 3.815 ( -4.912 -3.634 -2.078) 6.454 4.397 ( -3.679 -5.361 -8.965) 11.074======================= Grid point 18 (12/231) =======================q-point: ( 0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( 7.984 4.185 -6.013) 10.835 1.401 ( 7.681 9.584 -3.646) 12.812 1.942 ( 5.607 6.349 -2.022) 8.709 2.413 ( -3.476 1.325 6.086) 7.133 2.856 ( 2.251 -3.081 2.016) 4.316 3.025 ( 1.787 5.783 -0.011) 6.053 3.066 ( -0.259 -0.574 6.215) 6.247 3.154 ( 2.092 -5.469 3.113) 6.632 3.475 ( -12.426 4.870 2.261) 13.537 3.614 ( 0.932 0.249 -3.776) 3.897 3.764 ( 1.559 0.300 -3.761) 4.082 4.284 ( -0.551 -5.511 -6.570) 8.593======================= Grid point 19 (13/231) =======================q-point: ( 0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.337 ( 4.836 2.163 -3.823) 6.533 1.593 ( 5.780 6.540 -2.768) 9.157 2.084 ( 5.362 1.658 3.271) 6.496 2.408 ( -2.807 6.086 1.593) 6.889 2.768 ( -5.633 -5.724 1.325) 8.140 2.950 ( -6.397 -3.159 4.030) 8.194 3.096 ( 1.827 5.426 -5.963) 8.267 3.246 ( 2.226 0.474 3.699) 4.343 3.376 ( -5.896 4.291 2.956) 7.869 3.603 ( 0.920 -0.442 -2.653) 2.842 3.826 ( 4.454 0.871 -1.744) 4.862 4.218 ( 0.309 -4.709 -2.991) 5.587======================= Grid point 20 (14/231) =======================q-point: (-0.46 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.391 ( 1.086 -0.173 -1.434) 1.807 1.681 ( -0.182 2.091 -0.734) 2.223 2.129 ( 0.335 -4.480 -0.370) 4.508 2.427 ( -4.733 8.839 -1.544) 10.145 2.679 ( 1.167 -1.736 1.713) 2.704 2.865 ( -2.786 2.036 1.298) 3.687 3.158 ( -1.547 7.618 -2.117) 8.057 3.244 ( 0.230 -3.132 1.093) 3.325 3.350 ( -2.544 2.350 0.258) 3.472 3.618 ( 0.874 -0.290 0.819) 1.232 3.875 ( 1.398 -1.929 -0.821) 2.519 4.197 ( 2.612 -2.830 0.873) 3.949======================= Grid point 21 (15/231) =======================q-point: (-0.38 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.366 ( -2.132 -2.582 2.069) 3.936 1.617 ( -7.229 -2.486 2.239) 7.966 2.047 ( -1.998 -5.074 -4.354) 6.978 2.401 ( -6.877 7.579 -0.469) 10.245 2.741 ( 3.841 2.816 -3.619) 5.982 2.929 ( 6.758 1.511 -0.706) 6.960 3.151 ( -4.889 2.632 5.456) 7.785 3.208 ( -3.362 -2.914 -4.186) 6.109 3.347 ( -0.815 6.881 -3.064) 7.577 3.633 ( 0.959 -0.510 3.427) 3.595 3.837 ( -1.802 -3.083 0.613) 3.623 4.253 ( 5.264 -2.199 4.195) 7.081======================= Grid point 22 (16/231) =======================q-point: (-0.31 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.279 ( -6.341 -5.935 7.004) 11.157 1.433 ( -10.439 -3.053 3.040) 11.293 1.957 ( -3.995 -1.862 1.075) 4.537 2.369 ( -3.210 5.613 -3.128) 7.182 2.801 ( 1.281 0.187 -8.519) 8.617 2.995 ( -4.189 -0.196 -6.720) 7.921 3.040 ( -5.162 -2.230 0.722) 5.669 3.151 ( 4.756 -4.235 2.175) 6.730 3.451 ( 2.285 13.087 -2.784) 13.573 3.646 ( -1.234 -0.891 2.829) 3.213 3.796 ( -0.205 -1.256 2.810) 3.085 4.348 ( 6.539 -2.170 6.709) 9.616======================= Grid point 23 (17/231) =======================q-point: (-0.23 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.044 ( -13.393 -9.550 5.872) 17.466 1.255 ( -12.254 0.338 5.251) 13.336 1.861 ( -8.875 -1.359 6.077) 10.842 2.387 ( 0.949 4.797 -6.481) 8.118 2.633 ( -8.929 -6.809 -5.646) 12.568 2.934 ( -0.120 -0.812 -1.705) 1.892 3.000 ( -1.209 2.014 -3.686) 4.371 3.196 ( 4.024 -3.846 -1.101) 5.674 3.577 ( -5.450 -1.752 2.068) 6.086 3.625 ( 3.910 9.200 -2.897) 10.408 3.834 ( 4.513 1.330 1.848) 5.055 4.475 ( 7.300 -0.787 7.298) 10.353======================= Grid point 24 (18/231) =======================q-point: (-0.15 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.728 ( -14.900 -7.742 3.556) 17.164 1.028 ( -17.491 1.688 4.738) 18.200 1.579 ( -22.538 -4.567 -0.071) 22.996 2.446 ( 3.034 4.837 -8.338) 10.105 2.503 ( 0.611 -4.509 5.291) 6.978 2.911 ( -1.964 -1.147 7.561) 7.896 2.988 ( -0.572 0.757 -10.778) 10.819 3.209 ( 1.499 -1.711 -1.382) 2.662 3.464 ( -6.194 -1.218 1.581) 6.508 3.688 ( -0.348 1.657 -1.561) 2.303 4.007 ( 11.005 3.368 -0.275) 11.512 4.611 ( 6.329 0.403 4.623) 7.848======================= Grid point 25 (19/231) =======================q-point: (-0.08 0.08 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.439 ( -14.362 0.000 0.000) 14.362 0.728 ( -20.363 0.000 0.000) 20.363 1.085 ( -30.113 0.000 0.000) 30.113 2.511 ( 3.196 -0.000 -0.000) 3.196 2.548 ( 4.581 -0.000 -0.000) 4.581 2.894 ( -3.204 0.000 0.000) 3.204 2.909 ( -4.704 0.000 0.000) 4.704 3.213 ( 0.373 -0.000 -0.000) 0.373 3.378 ( -3.151 0.000 0.000) 3.151 3.687 ( 0.136 -0.000 -0.000) 0.136 4.211 ( 10.389 -0.000 -0.000) 10.389 4.712 ( 4.135 -0.000 -0.000) 4.135======================= Grid point 28 (20/231) =======================q-point: ( 0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( -0.000 15.798 10.256) 18.835 0.827 ( 0.000 18.776 4.278) 19.257 1.224 ( 0.000 28.049 1.913) 28.114 2.327 ( 0.000 -5.033 -8.954) 10.271 2.700 ( -0.000 -1.559 1.868) 2.433 2.795 ( 0.000 -0.492 -2.872) 2.914 2.979 ( -0.000 3.344 5.703) 6.611 3.189 ( 0.000 0.101 -1.972) 1.975 3.364 ( 0.000 5.785 -5.509) 7.988 3.650 ( 0.000 -1.067 -1.777) 2.073 4.153 ( -0.000 -11.492 1.700) 11.617 4.738 ( -0.000 -2.840 0.532) 2.890======================= Grid point 29 (21/231) =======================q-point: ( 0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.865 ( -4.279 17.447 9.746) 20.437 1.061 ( 3.159 16.035 -1.390) 16.402 1.559 ( 7.013 20.861 -2.006) 22.100 2.322 ( 7.367 -1.968 -4.065) 8.641 2.645 ( -4.777 -1.878 5.926) 7.840 2.755 ( 0.371 -1.303 -7.140) 7.267 3.077 ( 4.252 -0.096 5.915) 7.285 3.192 ( 0.354 -0.095 0.427) 0.563 3.430 ( 1.891 7.359 -4.671) 8.919 3.661 ( 3.268 -1.673 -1.262) 3.882 4.019 ( -3.133 -10.955 1.350) 11.474 4.640 ( -7.405 -3.205 -1.680) 8.242======================= Grid point 30 (22/231) =======================q-point: ( 0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.027 ( 0.236 16.134 6.348) 17.339 1.227 ( 2.822 10.619 -4.709) 11.954 1.788 ( 3.764 12.051 -7.097) 14.483 2.513 ( 11.436 0.834 1.674) 11.588 2.565 ( -3.121 -0.253 6.495) 7.211 2.787 ( 6.049 2.282 -4.881) 8.101 3.108 ( 0.639 -4.604 2.303) 5.188 3.202 ( -1.019 0.850 6.229) 6.369 3.527 ( 2.756 6.048 -3.724) 7.619 3.704 ( 2.962 -1.288 -0.284) 3.242 3.857 ( -5.042 -7.234 -0.305) 8.823 4.439 ( -9.925 -4.238 -4.751) 11.791======================= Grid point 31 (23/231) =======================q-point: ( 0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.187 ( 1.665 9.859 0.392) 10.006 1.380 ( 5.501 10.025 -1.338) 11.513 1.927 ( 3.617 7.637 -2.043) 8.694 2.498 ( -3.095 1.382 3.688) 5.009 2.717 ( 9.957 -1.902 -5.897) 11.728 2.977 ( 7.144 4.782 1.886) 8.801 3.047 ( 0.552 -5.314 2.690) 5.982 3.209 ( -3.263 3.590 8.771) 10.023 3.592 ( 0.894 1.213 -3.782) 4.071 3.684 ( -5.213 -0.214 1.566) 5.447 3.752 ( -1.316 -0.029 -3.269) 3.524 4.233 ( -5.183 -6.147 -5.667) 9.837======================= Grid point 32 (24/231) =======================q-point: ( 0.46 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.295 ( 2.642 5.735 -0.943) 6.384 1.577 ( 5.144 9.759 0.589) 11.047 2.043 ( 3.723 2.029 4.613) 6.265 2.506 ( -1.350 6.999 -1.544) 7.293 2.774 ( -1.133 -4.895 -2.979) 5.841 2.933 ( 4.111 -5.797 -4.048) 8.179 3.161 ( -2.608 6.536 4.955) 8.607 3.246 ( 1.065 3.591 5.350) 6.531 3.563 ( -0.668 -0.867 -2.680) 2.895 3.582 ( -8.348 2.889 0.895) 8.879 3.766 ( 2.477 1.555 -2.385) 3.774 4.129 ( 1.441 -6.863 -3.140) 7.683======================= Grid point 33 (25/231) =======================q-point: ( 0.54 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.372 ( 1.215 2.922 -1.153) 3.368 1.711 ( 0.822 5.905 0.639) 5.996 2.104 ( 0.470 -2.083 4.168) 4.683 2.555 ( -1.572 8.126 -5.822) 10.119 2.651 ( -1.744 -3.542 -0.394) 3.967 2.984 ( -1.000 3.111 2.556) 4.149 3.150 ( -0.274 1.012 -2.359) 2.581 3.290 ( -0.490 4.163 0.486) 4.220 3.461 ( -7.974 2.408 2.629) 8.734 3.592 ( 2.190 0.065 0.189) 2.199 3.815 ( 2.675 -0.825 -1.420) 3.139 4.105 ( 3.444 -5.606 -0.183) 6.582======================= Grid point 34 (26/231) =======================q-point: (-0.38 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.376 ( -1.489 -0.405 -0.976) 1.826 1.717 ( -4.819 1.345 1.511) 5.226 2.026 ( -3.692 -4.432 -3.251) 6.621 2.592 ( -2.857 9.589 -4.167) 10.839 2.674 ( 4.225 -0.450 3.181) 5.308 2.941 ( -5.559 3.680 -0.353) 6.676 3.183 ( 1.701 -1.803 -0.231) 2.490 3.307 ( -5.356 4.229 2.439) 7.247 3.410 ( -0.280 6.123 -2.233) 6.524 3.615 ( 1.022 -1.181 2.304) 2.783 3.817 ( 0.295 -2.434 -1.163) 2.714 4.134 ( 5.449 -5.069 2.520) 7.857======================= Grid point 35 (27/231) =======================q-point: (-0.31 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.327 ( -2.607 -2.301 1.775) 3.904 1.582 ( -10.294 -2.125 1.488) 10.616 1.951 ( 0.116 -1.878 -3.882) 4.314 2.561 ( -9.230 7.419 2.599) 12.124 2.763 ( 2.781 1.819 -4.184) 5.343 2.933 ( 4.083 -1.002 -2.103) 4.700 3.128 ( -6.142 -0.192 -3.522) 7.083 3.193 ( -8.430 -2.339 4.623) 9.895 3.526 ( 2.359 10.937 -3.534) 11.733 3.641 ( 1.949 -0.890 3.429) 4.044 3.793 ( -0.381 -1.133 0.395) 1.259 4.203 ( 7.709 -5.310 4.044) 10.197======================= Grid point 36 (28/231) =======================q-point: (-0.23 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.212 ( -10.579 -3.288 3.257) 11.547 1.409 ( -7.137 -0.828 0.776) 7.226 1.943 ( -0.262 -0.193 0.080) 0.335 2.488 ( -6.955 5.653 2.015) 9.186 2.703 ( -7.524 -4.265 -5.442) 10.218 2.974 ( -6.744 1.547 -4.702) 8.366 3.008 ( 3.665 -0.875 -0.733) 3.838 3.106 ( -0.192 -2.112 3.141) 3.790 3.639 ( -1.536 0.960 -0.194) 1.822 3.652 ( 1.882 5.390 -0.632) 5.744 3.795 ( 1.069 -0.178 1.094) 1.540 4.326 ( 9.866 -2.605 3.572) 10.811======================= Grid point 37 (29/231) =======================q-point: (-0.15 0.15 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.963 ( -15.670 0.000 0.000) 15.670 1.277 ( -10.287 0.000 0.000) 10.287 1.870 ( -11.100 0.000 0.000) 11.100 2.456 ( -1.412 0.000 0.000) 1.412 2.505 ( -6.497 0.000 0.000) 6.497 2.922 ( -0.639 0.000 0.000) 0.639 3.005 ( -1.714 0.000 0.000) 1.714 3.152 ( 3.892 -0.000 -0.000) 3.892 3.566 ( -5.771 0.000 0.000) 5.771 3.708 ( -0.189 0.000 0.000) 0.189 3.861 ( 7.312 -0.000 -0.000) 7.312 4.486 ( 9.109 -0.000 -0.000) 9.109======================= Grid point 42 (30/231) =======================q-point: ( 0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.104 ( 0.000 14.769 5.139) 15.637 1.185 ( 0.000 14.864 2.553) 15.082 1.719 ( 0.000 21.347 -2.221) 21.463 2.207 ( 0.000 -2.145 -4.801) 5.258 2.654 ( 0.000 -0.151 -4.054) 4.057 2.742 ( -0.000 -6.438 6.653) 9.258 3.048 ( 0.000 1.413 0.448) 1.482 3.200 ( 0.000 1.795 0.594) 1.890 3.478 ( 0.000 8.236 -4.242) 9.264 3.588 ( -0.000 -5.378 -0.748) 5.430 3.948 ( -0.000 -8.899 1.139) 8.972 4.670 ( -0.000 -4.061 -0.870) 4.153======================= Grid point 43 (31/231) =======================q-point: ( 0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( -0.900 15.696 5.742) 16.737 1.285 ( -2.039 8.014 -2.953) 8.781 1.866 ( -0.716 12.580 -5.325) 13.679 2.302 ( 11.195 0.360 -2.399) 11.454 2.643 ( -4.205 -3.672 6.739) 8.751 2.713 ( 4.714 4.156 -0.648) 6.318 3.065 ( 0.577 -2.044 -1.211) 2.445 3.234 ( 0.828 2.382 3.969) 4.703 3.549 ( 1.154 4.262 -2.930) 5.299 3.572 ( 5.250 -4.832 -1.043) 7.211 3.859 ( -2.670 -4.848 -0.495) 5.557 4.555 ( -7.774 -4.199 -2.058) 9.073======================= Grid point 44 (32/231) =======================q-point: ( 0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( -1.781 4.612 -1.917) 5.303 1.432 ( 2.133 14.999 4.659) 15.850 1.949 ( 1.247 5.797 -0.711) 5.972 2.471 ( 11.529 -2.276 -7.693) 14.045 2.571 ( -2.579 0.304 1.652) 3.077 2.926 ( 7.366 8.394 4.596) 12.077 3.011 ( -0.884 -3.879 0.598) 4.023 3.291 ( 0.566 3.521 5.706) 6.728 3.569 ( 2.538 -4.399 -2.256) 5.557 3.644 ( 4.267 0.660 -1.074) 4.449 3.771 ( -2.874 -1.164 -2.628) 4.065 4.336 ( -11.706 -3.780 -2.957) 12.651======================= Grid point 45 (33/231) =======================q-point: ( 0.46 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.332 ( 1.304 4.982 1.435) 5.346 1.631 ( 2.474 13.686 4.675) 14.672 2.013 ( 2.689 -0.362 4.660) 5.392 2.576 ( 2.060 3.097 -4.427) 5.782 2.625 ( 9.154 1.474 -7.268) 11.781 2.857 ( -4.389 -7.254 -2.080) 8.730 3.189 ( 6.001 6.741 5.515) 10.577 3.355 ( -1.689 5.632 6.661) 8.885 3.518 ( -0.398 -4.687 -3.947) 6.141 3.689 ( -0.397 0.221 0.584) 0.740 3.752 ( 1.880 0.355 -2.993) 3.552 4.107 ( -8.620 -3.720 -2.360) 9.681======================= Grid point 46 (34/231) =======================q-point: ( 0.54 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( 0.229 4.698 2.388) 5.275 1.784 ( -0.229 9.642 3.492) 10.257 2.073 ( 3.211 -1.696 5.954) 6.974 2.607 ( -4.040 -1.913 -4.351) 6.238 2.664 ( 1.644 1.826 -5.507) 6.030 2.860 ( 10.558 2.523 -4.854) 11.891 3.272 ( -4.962 -2.711 -0.181) 5.657 3.331 ( -2.199 7.071 5.037) 8.956 3.547 ( 3.997 1.238 0.242) 4.191 3.624 ( -7.008 -0.692 1.936) 7.303 3.785 ( 1.307 1.612 -2.365) 3.147 3.995 ( 0.864 -5.093 -0.501) 5.190======================= Grid point 47 (35/231) =======================q-point: (-0.38 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.424 ( -3.007 2.057 0.766) 3.723 1.825 ( -4.032 4.811 2.569) 6.783 2.055 ( -4.346 -3.910 -0.694) 5.887 2.552 ( 4.405 -1.186 -0.495) 4.589 2.724 ( 0.020 6.701 -4.260) 7.940 3.078 ( 10.535 4.624 -1.748) 11.637 3.110 ( -9.362 -1.881 0.627) 9.570 3.393 ( -0.607 2.792 1.393) 3.179 3.495 ( -5.699 0.823 1.837) 6.044 3.600 ( 0.547 -0.309 1.102) 1.268 3.804 ( -0.257 1.972 -2.109) 2.899 3.997 ( 4.688 -6.085 1.390) 7.806======================= Grid point 48 (36/231) =======================q-point: (-0.31 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( -3.957 -0.171 -0.213) 3.967 1.749 ( -9.500 0.703 1.556) 9.652 1.938 ( -2.369 -2.108 -2.489) 4.031 2.673 ( 7.552 0.273 0.472) 7.572 2.755 ( -2.876 6.850 -1.433) 7.566 2.937 ( -7.625 -3.314 -0.407) 8.324 3.218 ( -1.844 5.266 -1.018) 5.672 3.311 ( -5.667 -4.284 3.105) 7.753 3.538 ( 3.825 5.975 -3.402) 7.868 3.599 ( 1.675 -2.291 2.956) 4.098 3.808 ( -1.227 2.417 -1.039) 2.903 4.035 ( 6.381 -5.415 1.834) 8.568======================= Grid point 49 (37/231) =======================q-point: (-0.23 0.23 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( -3.046 0.000 0.000) 3.046 1.564 ( -11.484 0.000 0.000) 11.484 1.922 ( 1.163 -0.000 -0.000) 1.163 2.668 ( -8.412 0.000 0.000) 8.412 2.763 ( -2.938 0.000 0.000) 2.938 2.888 ( 6.687 -0.000 -0.000) 6.687 3.144 ( -11.228 0.000 0.000) 11.228 3.162 ( -5.275 0.000 0.000) 5.275 3.633 ( 2.832 -0.000 -0.000) 2.832 3.639 ( 2.828 -0.000 -0.000) 2.828 3.800 ( -0.880 0.000 0.000) 0.880 4.144 ( 9.491 -0.000 -0.000) 9.491======================= Grid point 56 (38/231) =======================q-point: ( 0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.355 ( 0.000 9.257 -2.533) 9.597 1.392 ( 0.000 5.113 -2.753) 5.807 1.967 ( 0.000 6.187 -4.944) 7.920 2.217 ( -0.000 4.317 3.312) 5.441 2.641 ( -0.000 -6.372 5.156) 8.197 2.750 ( 0.000 11.082 3.275) 11.556 3.043 ( 0.000 -0.471 -4.012) 4.040 3.259 ( -0.000 2.681 2.468) 3.644 3.421 ( -0.000 -10.974 1.534) 11.081 3.607 ( 0.000 6.783 -2.905) 7.379 3.844 ( 0.000 -2.464 -1.524) 2.897 4.572 ( 0.000 -4.936 -2.033) 5.339======================= Grid point 57 (39/231) =======================q-point: ( 0.38 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( -2.768 0.417 -5.486) 6.159 1.518 ( 5.988 8.166 -0.766) 10.155 1.978 ( -0.306 0.204 -0.076) 0.376 2.314 ( 3.291 3.546 1.167) 4.977 2.610 ( -0.370 1.072 1.395) 1.798 2.936 ( 4.662 12.274 5.212) 14.127 3.000 ( -1.625 -2.457 -2.556) 3.900 3.307 ( 1.678 1.876 2.090) 3.271 3.381 ( 6.699 -9.532 1.623) 11.763 3.657 ( -0.110 4.754 -2.192) 5.236 3.798 ( -2.307 -1.277 -2.745) 3.807 4.455 ( -7.010 -4.482 -2.337) 8.642======================= Grid point 58 (40/231) =======================q-point: ( 0.46 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.323 ( 3.084 1.213 -0.562) 3.362 1.718 ( 6.697 9.539 2.318) 11.883 1.974 ( 1.400 -3.275 3.365) 4.900 2.391 ( 4.921 -0.005 -3.574) 6.082 2.670 ( 0.633 9.008 -1.624) 9.175 2.870 ( -4.798 -5.483 -2.944) 7.858 3.177 ( 5.211 7.689 6.056) 11.088 3.354 ( 5.535 -2.250 -1.750) 6.226 3.450 ( 4.725 -1.558 4.068) 6.427 3.672 ( -0.459 0.839 -2.133) 2.338 3.742 ( -1.849 -0.192 -2.384) 3.023 4.257 ( -10.660 -2.690 -1.951) 11.166======================= Grid point 59 (41/231) =======================q-point: ( 0.54 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.421 ( 4.173 2.707 2.425) 5.534 1.913 ( 1.338 10.673 4.264) 11.571 2.001 ( 4.601 -2.811 5.554) 7.740 2.487 ( 10.079 -2.003 -6.489) 12.153 2.648 ( -6.539 -5.750 -3.067) 9.232 2.836 ( 1.568 10.397 -3.828) 11.189 3.241 ( 1.209 -5.315 0.263) 5.457 3.474 ( 2.984 2.964 2.752) 5.026 3.490 ( 0.224 4.656 2.613) 5.344 3.683 ( 0.891 -1.510 0.445) 1.808 3.709 ( 1.501 -2.417 -2.727) 3.941 4.059 ( -9.400 -0.507 -0.960) 9.462======================= Grid point 60 (42/231) =======================q-point: ( 0.62 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.486 ( -0.427 1.617 1.560) 2.287 1.966 ( -3.945 5.739 3.352) 7.729 2.068 ( -0.406 -1.416 1.593) 2.169 2.493 ( -1.223 -3.572 -2.063) 4.302 2.654 ( 11.372 -0.378 -3.540) 11.916 2.977 ( 4.869 8.895 -3.005) 10.576 3.172 ( -1.866 -6.323 0.190) 6.596 3.475 ( -4.119 4.138 2.685) 6.427 3.581 ( 0.906 1.022 0.489) 1.451 3.598 ( -4.851 -2.002 1.245) 5.394 3.780 ( 6.716 -0.439 -2.132) 7.060 3.938 ( -4.404 -1.052 0.479) 4.553======================= Grid point 61 (43/231) =======================q-point: (-0.31 0.31 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.448 ( -4.640 0.000 0.000) 4.640 1.916 ( -7.978 0.000 0.000) 7.978 1.975 ( -4.506 0.000 0.000) 4.506 2.543 ( 7.072 -0.000 -0.000) 7.072 2.780 ( 3.163 -0.000 -0.000) 3.163 3.061 ( -7.069 0.000 0.000) 7.069 3.164 ( 10.711 -0.000 -0.000) 10.711 3.386 ( -7.545 0.000 0.000) 7.545 3.557 ( 0.447 -0.000 -0.000) 0.447 3.571 ( -1.970 0.000 0.000) 1.970 3.864 ( -3.094 0.000 0.000) 3.094 3.899 ( 6.623 -0.000 -0.000) 6.623======================= Grid point 70 (44/231) =======================q-point: ( 0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( 0.000 -5.151 -7.213) 8.863 1.440 ( 0.000 3.125 -5.752) 6.546 1.953 ( -0.000 -4.754 0.795) 4.820 2.402 ( -0.000 9.455 8.649) 12.814 2.631 ( 0.000 4.562 -0.030) 4.562 2.981 ( 0.000 -2.716 -6.085) 6.663 3.048 ( -0.000 13.946 5.384) 14.949 3.215 ( -0.000 -11.077 3.441) 11.599 3.322 ( -0.000 2.129 1.875) 2.837 3.694 ( 0.000 3.354 -1.658) 3.741 3.797 ( 0.000 -1.169 -3.453) 3.645 4.460 ( 0.000 -4.719 -2.241) 5.224======================= Grid point 71 (45/231) =======================q-point: ( 0.46 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.267 ( 1.759 -2.798 -3.014) 4.473 1.567 ( 12.091 0.576 -4.673) 12.975 1.915 ( 1.317 -4.980 1.401) 5.338 2.468 ( -4.993 8.371 6.560) 11.749 2.730 ( 2.586 9.204 -0.343) 9.567 2.884 ( -3.994 -4.903 -4.967) 8.041 3.167 ( 4.846 -10.257 0.270) 11.348 3.222 ( 3.287 10.287 5.013) 11.907 3.386 ( 4.439 2.028 2.425) 5.449 3.698 ( -1.520 0.314 -2.148) 2.650 3.764 ( -1.386 -0.131 -2.427) 2.798 4.362 ( -5.719 -3.274 -1.716) 6.810======================= Grid point 72 (46/231) =======================q-point: ( 0.54 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.340 ( 7.126 0.313 0.760) 7.174 1.808 ( 16.004 0.858 -0.677) 16.041 1.923 ( 3.404 -2.109 0.544) 4.042 2.467 ( -4.879 6.241 3.297) 8.580 2.692 ( -6.620 -6.256 -2.968) 9.579 2.905 ( 2.356 11.059 -1.995) 11.482 3.134 ( 2.895 -9.794 -0.088) 10.213 3.396 ( 7.326 4.305 2.407) 8.832 3.500 ( 5.333 1.502 1.892) 5.854 3.644 ( -2.621 -1.188 -2.337) 3.708 3.735 ( -2.093 -0.026 -0.299) 2.115 4.210 ( -8.797 -1.012 -0.816) 8.893======================= Grid point 73 (47/231) =======================q-point: (-0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.457 ( 4.994 -0.000 -0.000) 4.994 1.980 ( 3.705 -0.000 -0.000) 3.705 2.055 ( 8.247 -0.000 -0.000) 8.247 2.472 ( 3.804 -0.000 -0.000) 3.804 2.529 ( -6.116 0.000 0.000) 6.116 3.001 ( 0.482 -0.000 -0.000) 0.482 3.112 ( 2.543 -0.000 -0.000) 2.543 3.538 ( 4.903 -0.000 -0.000) 4.903 3.575 ( -3.821 0.000 0.000) 3.821 3.625 ( 8.432 -0.000 -0.000) 8.432 3.678 ( -4.475 0.000 0.000) 4.475 4.055 ( -8.548 0.000 0.000) 8.548======================= Grid point 85 (48/231) =======================q-point: ( 0.46 0.46 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.196 ( 0.000 -4.177 -3.451) 5.418 1.444 ( 0.000 0.632 -2.534) 2.611 1.861 ( -0.000 -3.472 0.808) 3.565 2.644 ( -0.000 8.699 8.636) 12.258 2.778 ( 0.000 9.121 -1.688) 9.276 2.856 ( 0.000 -5.637 -7.368) 9.277 3.016 ( -0.000 -9.644 2.234) 9.900 3.314 ( -0.000 7.271 4.261) 8.427 3.359 ( -0.000 0.809 0.664) 1.047 3.699 ( 0.000 -1.189 -2.265) 2.558 3.769 ( 0.000 0.210 -1.286) 1.303 4.378 ( 0.000 -2.133 -1.002) 2.356======================= Grid point 86 (49/231) =======================q-point: (-0.46 -0.54 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.221 ( 5.791 -0.000 -0.000) 5.791 1.550 ( 12.001 -0.000 -0.000) 12.001 1.863 ( 2.065 -0.000 -0.000) 2.065 2.636 ( -7.217 0.000 0.000) 7.217 2.743 ( -4.888 0.000 0.000) 4.888 2.917 ( 5.827 -0.000 -0.000) 5.827 2.994 ( 3.468 -0.000 -0.000) 3.468 3.347 ( 1.541 -0.000 -0.000) 1.541 3.426 ( 4.576 -0.000 -0.000) 4.576 3.673 ( -1.649 0.000 0.000) 1.649 3.760 ( -0.975 0.000 0.000) 0.975 4.322 ( -5.050 0.000 0.000) 5.050======================= Grid point 187 (50/231) =======================q-point: ( 0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.184 ( -0.000 0.000 19.227) 19.227 0.184 ( -0.000 0.000 19.227) 19.227 0.273 ( -0.000 0.000 28.649) 28.649 2.564 ( 0.000 -0.000 -8.412) 8.412 2.564 ( 0.000 -0.000 -8.412) 8.412 2.800 ( -0.000 0.000 6.527) 6.527 2.800 ( -0.000 0.000 6.527) 6.527 3.215 ( -0.000 0.000 0.067) 0.067 3.215 ( 0.000 -0.000 0.067) 0.067 3.322 ( 0.000 -0.000 -6.168) 6.168 4.339 ( -0.000 0.000 3.880) 3.880 4.867 ( 0.000 -0.000 -0.934) 0.934======================= Grid point 188 (51/231) =======================q-point: ( 0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.286 ( 9.127 5.269 6.567) 12.417 0.352 ( 11.119 6.419 7.123) 14.683 0.802 ( 24.119 13.925 14.418) 31.361 2.482 ( -1.987 -1.147 -11.270) 11.501 2.611 ( 1.190 0.687 -2.354) 2.726 2.744 ( -1.639 -0.946 0.665) 2.007 2.981 ( 6.733 3.887 9.512) 12.285 3.235 ( 0.814 0.470 1.428) 1.710 3.290 ( 1.234 0.713 -9.054) 9.166 3.646 ( 6.755 3.900 -8.211) 11.325 4.344 ( -4.263 -2.461 1.260) 5.081 4.729 ( -5.927 -3.422 -1.300) 6.966======================= Grid point 189 (52/231) =======================q-point: ( 0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.556 ( 13.349 7.707 -0.469) 15.421 0.646 ( 13.280 7.667 -1.625) 15.420 1.327 ( 18.795 10.851 3.366) 21.962 2.455 ( 2.788 1.610 -4.744) 5.733 2.584 ( -3.753 -2.167 7.320) 8.507 2.755 ( 3.347 1.932 -8.386) 9.233 3.126 ( 2.300 1.328 9.550) 9.913 3.258 ( 0.737 0.425 2.111) 2.276 3.334 ( 5.253 3.033 -6.156) 8.642 3.703 ( 0.800 0.462 0.429) 1.018 4.171 ( -10.972 -6.335 2.717) 12.958 4.587 ( -5.500 -3.176 -8.130) 10.317======================= Grid point 190 (53/231) =======================q-point: ( 0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.869 ( 14.679 8.475 -3.387) 17.285 0.918 ( 11.604 6.700 -6.151) 14.744 1.640 ( 10.045 5.799 -6.731) 13.410 2.517 ( -4.187 -2.418 9.089) 10.295 2.613 ( 10.561 6.098 6.664) 13.897 2.819 ( 4.558 2.631 -9.099) 10.511 3.147 ( -2.480 -1.432 9.207) 9.642 3.280 ( 0.579 0.334 2.195) 2.294 3.458 ( 6.194 3.576 -3.726) 8.065 3.685 ( -4.299 -2.482 3.192) 5.902 3.907 ( -11.062 -6.387 -0.036) 12.773 4.438 ( -4.617 -2.666 -10.832) 12.073======================= Grid point 191 (54/231) =======================q-point: ( 0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.123 ( 8.636 4.986 -7.947) 12.752 1.181 ( 13.798 7.967 -5.026) 16.707 1.811 ( 8.197 4.733 -5.090) 10.747 2.458 ( -3.640 -2.101 9.442) 10.335 2.891 ( 8.827 5.096 8.843) 13.494 2.898 ( 4.785 2.763 -8.140) 9.839 3.097 ( -3.511 -2.027 11.106) 11.822 3.297 ( 0.263 0.152 2.058) 2.080 3.456 ( -13.486 -7.786 0.792) 15.593 3.574 ( 3.733 2.155 -2.955) 5.227 3.760 ( -2.183 -1.260 -4.099) 4.812 4.328 ( -2.439 -1.408 -8.390) 8.850======================= Grid point 192 (55/231) =======================q-point: ( 0.46 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( 6.387 3.688 -6.184) 9.625 1.443 ( 10.692 6.173 -5.726) 13.609 1.998 ( 8.928 5.154 -1.163) 10.374 2.408 ( -3.413 -1.971 8.875) 9.711 2.890 ( -7.990 -4.613 5.887) 10.944 2.980 ( 4.410 2.546 -6.491) 8.250 3.068 ( -8.226 -4.749 2.089) 9.726 3.272 ( 1.238 0.715 5.764) 5.939 3.303 ( -0.278 -0.161 1.984) 2.010 3.597 ( 0.108 0.063 -3.640) 3.642 3.780 ( 4.437 2.561 -3.592) 6.257 4.265 ( -1.665 -0.961 -4.094) 4.523======================= Grid point 193 (56/231) =======================q-point: ( 0.54 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( 3.495 2.018 -3.852) 5.579 1.613 ( 5.591 3.228 -4.799) 8.044 2.158 ( 4.127 2.383 -2.983) 5.622 2.356 ( -3.405 -1.966 6.451) 7.555 2.728 ( -4.540 -2.621 1.625) 5.488 2.892 ( -5.943 -3.431 3.031) 7.502 3.050 ( 3.091 1.785 -4.047) 5.396 3.297 ( -0.776 -0.448 1.776) 1.989 3.313 ( -0.214 -0.124 1.334) 1.357 3.614 ( 1.530 0.883 0.085) 1.769 3.871 ( 3.236 1.868 -2.060) 4.267 4.229 ( -0.382 -0.221 -0.173) 0.474======================= Grid point 194 (57/231) =======================q-point: (-0.38 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( -0.088 -0.051 -0.961) 0.967 1.653 ( -1.439 -0.831 -1.261) 2.086 2.135 ( -3.553 -2.051 -5.767) 7.077 2.302 ( -2.217 -1.280 1.380) 2.908 2.704 ( -0.230 -0.133 1.114) 1.146 2.892 ( 6.282 3.627 1.785) 7.470 3.086 ( 0.633 0.366 -0.631) 0.966 3.272 ( -3.576 -2.064 -2.698) 4.932 3.283 ( -0.712 -0.411 0.694) 1.076 3.644 ( 0.750 0.433 2.807) 2.937 3.881 ( -1.627 -0.940 -0.917) 2.091 4.268 ( 3.129 1.807 3.457) 5.001======================= Grid point 195 (58/231) =======================q-point: (-0.31 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.373 ( -2.374 -1.370 4.457) 5.232 1.538 ( -8.902 -5.140 3.213) 10.770 2.021 ( -5.017 -2.897 0.291) 5.801 2.276 ( 0.410 0.236 -4.279) 4.305 2.728 ( 3.419 1.974 -8.007) 8.927 3.038 ( -2.977 -1.719 -2.484) 4.241 3.074 ( -1.875 -1.083 2.903) 3.622 3.185 ( 5.036 2.907 -2.618) 6.377 3.270 ( -0.460 -0.265 -1.033) 1.161 3.666 ( -0.097 -0.056 3.104) 3.106 3.831 ( -2.048 -1.182 1.704) 2.915 4.369 ( 4.195 2.422 5.887) 7.623======================= Grid point 196 (59/231) =======================q-point: (-0.23 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.287 ( -7.772 -4.487 8.320) 12.238 1.291 ( -13.749 -7.938 5.781) 16.895 1.927 ( -5.011 -2.893 6.350) 8.591 2.292 ( 2.624 1.515 -7.459) 8.051 2.723 ( -6.507 -3.757 -8.356) 11.237 2.871 ( 0.330 0.190 -10.965) 10.971 3.028 ( -3.144 -1.815 5.235) 6.371 3.253 ( -0.604 -0.349 -2.222) 2.329 3.425 ( 11.852 6.843 -1.533) 13.771 3.627 ( -4.071 -2.351 1.655) 4.984 3.826 ( 1.055 0.609 2.604) 2.875 4.489 ( 4.573 2.640 7.362) 9.060======================= Grid point 197 (60/231) =======================q-point: (-0.15 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.977 ( -15.449 -8.920 7.219) 19.244 1.072 ( -13.247 -7.648 8.524) 17.511 1.725 ( -16.215 -9.362 1.786) 18.808 2.343 ( 4.062 2.345 -8.809) 9.980 2.572 ( -2.055 -1.187 3.002) 3.826 2.908 ( 3.385 1.955 -13.854) 14.395 2.971 ( -3.478 -2.008 6.663) 7.779 3.231 ( -0.616 -0.355 -2.774) 2.864 3.514 ( -5.748 -3.318 0.835) 6.689 3.623 ( 5.044 2.912 -2.894) 6.504 3.921 ( 7.799 4.503 1.370) 9.109 4.614 ( 4.314 2.491 6.662) 8.319======================= Grid point 198 (61/231) =======================q-point: (-0.08 0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( -14.886 -8.594 9.093) 19.445 0.766 ( -15.793 -9.118 8.070) 19.942 1.235 ( -25.274 -14.592 -3.770) 29.427 2.415 ( 4.776 2.757 -9.461) 10.951 2.617 ( 2.120 1.224 10.780) 11.054 2.895 ( -1.113 -0.643 -13.094) 13.157 2.915 ( -3.497 -2.019 7.551) 8.563 3.212 ( -0.244 -0.141 -2.585) 2.600 3.398 ( -3.967 -2.290 -1.212) 4.738 3.668 ( 1.035 0.598 -2.090) 2.408 4.144 ( 10.145 5.857 0.109) 11.715 4.716 ( 3.020 1.744 4.245) 5.494======================= Grid point 201 (62/231) =======================q-point: ( 0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.440 ( 0.000 20.223 2.607) 20.391 0.508 ( -0.000 12.797 14.667) 19.465 0.743 ( -0.000 21.990 16.764) 27.651 2.400 ( 0.000 -5.398 -9.910) 11.285 2.636 ( 0.000 5.338 -11.072) 12.292 2.820 ( -0.000 -0.659 8.545) 8.570 2.928 ( -0.000 3.922 6.492) 7.585 3.193 ( 0.000 -0.927 -1.133) 1.464 3.263 ( 0.000 2.180 -9.827) 10.066 3.604 ( 0.000 7.854 -7.953) 11.177 4.340 ( -0.000 -5.733 2.551) 6.275 4.784 ( -0.000 -2.775 -0.408) 2.805======================= Grid point 202 (63/231) =======================q-point: ( 0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.585 ( -4.252 14.543 12.792) 19.830 0.679 ( 3.316 20.661 -1.642) 20.990 1.182 ( 15.190 17.230 6.604) 23.900 2.360 ( 4.476 -3.334 -6.911) 8.883 2.642 ( -0.579 2.613 -5.826) 6.411 2.755 ( -4.911 0.236 3.442) 6.001 3.092 ( 7.088 1.435 8.063) 10.831 3.212 ( 2.857 -1.978 -0.043) 3.475 3.284 ( 2.442 4.981 -7.948) 9.692 3.666 ( 3.200 1.020 -2.861) 4.412 4.236 ( -4.538 -9.534 2.800) 10.924 4.673 ( -8.385 -1.423 -3.711) 9.279======================= Grid point 203 (64/231) =======================q-point: ( 0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.758 ( 4.437 12.794 6.540) 15.038 0.924 ( 4.411 17.489 -4.881) 18.685 1.532 ( 9.485 10.828 -5.413) 15.379 2.483 ( 11.595 2.120 2.669) 12.085 2.608 ( -4.797 -0.609 6.930) 8.450 2.738 ( 3.145 1.341 -7.167) 7.941 3.182 ( 1.085 -0.449 5.554) 5.676 3.233 ( 2.052 -2.908 1.256) 3.775 3.395 ( 5.231 5.551 -3.227) 8.282 3.709 ( 1.511 0.022 0.295) 1.540 4.030 ( -9.435 -9.146 2.087) 13.305 4.483 ( -8.802 -2.459 -8.127) 12.230======================= Grid point 204 (65/231) =======================q-point: ( 0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 7.452 9.221 0.199) 11.858 1.141 ( 5.779 13.884 -5.632) 16.058 1.730 ( 6.860 8.706 -6.577) 12.889 2.538 ( -4.508 -1.676 8.607) 9.860 2.727 ( 11.148 -0.206 -2.310) 11.387 2.851 ( 8.209 6.859 2.103) 10.902 3.181 ( -1.904 -1.625 6.601) 7.060 3.223 ( 0.494 -5.238 2.088) 5.661 3.515 ( 4.189 4.248 -3.584) 6.960 3.678 ( -8.322 0.292 2.345) 8.651 3.796 ( -7.370 -4.463 -1.871) 8.817 4.311 ( -3.690 -3.996 -8.801) 10.346======================= Grid point 205 (66/231) =======================q-point: ( 0.46 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.169 ( 6.364 5.759 -3.981) 9.461 1.367 ( 7.340 11.586 -3.488) 14.152 1.922 ( 7.321 8.560 -1.828) 11.411 2.480 ( -3.545 -1.532 7.926) 8.817 2.835 ( 5.807 -2.768 -5.425) 8.416 3.026 ( -0.410 1.378 -0.459) 1.510 3.122 ( -3.564 -5.034 5.754) 8.435 3.207 ( 2.801 0.734 7.268) 7.824 3.492 ( -11.948 5.198 1.193) 13.084 3.578 ( 0.497 -0.255 -3.663) 3.705 3.726 ( 1.897 0.983 -4.250) 4.757 4.230 ( 0.688 -4.342 -4.652) 6.401======================= Grid point 206 (67/231) =======================q-point: ( 0.54 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.298 ( 4.905 3.508 -4.270) 7.389 1.565 ( 5.007 8.596 -3.172) 10.441 2.103 ( 4.935 4.560 0.622) 6.748 2.438 ( -3.318 0.655 4.774) 5.851 2.762 ( -4.815 -7.208 -2.429) 9.002 2.988 ( -2.442 -2.317 0.825) 3.466 3.053 ( -2.615 5.658 -0.545) 6.256 3.276 ( 0.619 -0.671 2.547) 2.706 3.402 ( -5.891 4.118 2.409) 7.581 3.586 ( 2.393 0.544 -0.843) 2.594 3.804 ( 5.033 1.587 -2.860) 6.002 4.199 ( 1.453 -3.897 -0.926) 4.261======================= Grid point 207 (68/231) =======================q-point: (-0.38 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.366 ( 2.133 0.743 -3.663) 4.303 1.667 ( 0.324 4.220 -2.120) 4.733 2.117 ( -2.737 -4.029 -2.785) 5.611 2.412 ( -4.006 5.251 -0.742) 6.646 2.703 ( 2.842 -1.368 2.793) 4.213 2.889 ( -5.714 1.088 3.599) 6.840 3.125 ( 1.644 7.593 -4.367) 8.912 3.257 ( -1.268 -2.301 1.400) 2.977 3.355 ( -4.182 1.932 1.044) 4.723 3.632 ( 1.803 0.123 2.056) 2.737 3.860 ( 1.837 -1.561 -2.244) 3.294 4.213 ( 3.927 -2.254 2.325) 5.090======================= Grid point 208 (69/231) =======================q-point: (-0.31 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.374 ( 0.641 -1.559 -0.263) 1.706 1.634 ( -6.129 -1.344 1.144) 6.378 2.008 ( -1.342 -5.358 -3.671) 6.632 2.391 ( -6.370 8.379 -1.758) 10.671 2.716 ( -1.460 1.281 -1.243) 2.306 2.930 ( 7.187 -0.136 0.691) 7.222 3.166 ( -5.498 -1.108 -3.685) 6.710 3.200 ( -3.320 3.143 3.751) 5.913 3.321 ( -1.289 5.087 -2.270) 5.718 3.665 ( 1.264 -0.359 3.196) 3.455 3.838 ( -0.512 -2.641 -0.431) 2.724 4.294 ( 6.351 -2.012 4.343) 7.953======================= Grid point 209 (70/231) =======================q-point: (-0.23 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.344 ( -3.771 -5.546 6.144) 9.096 1.457 ( -9.763 -4.299 2.091) 10.871 1.962 ( 0.178 -2.112 0.222) 2.131 2.351 ( -6.360 7.728 -0.984) 10.057 2.714 ( 0.215 1.109 -8.962) 9.033 2.935 ( -9.994 -2.439 -5.418) 11.627 3.043 ( 2.278 -2.452 -0.268) 3.357 3.186 ( 0.256 -2.800 4.765) 5.533 3.424 ( 2.812 12.837 -2.932) 13.465 3.667 ( -1.847 -1.218 1.576) 2.716 3.816 ( 0.571 -1.335 1.542) 2.118 4.406 ( 7.557 -2.392 5.393) 9.587======================= Grid point 210 (71/231) =======================q-point: (-0.15 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.108 ( -13.399 -11.446 7.558) 19.175 1.294 ( -10.294 -1.394 2.753) 10.747 1.904 ( -8.573 -2.892 2.415) 9.364 2.339 ( -2.439 6.612 -3.456) 7.849 2.595 ( -4.964 -4.997 -2.055) 7.337 2.847 ( 0.892 3.597 -11.172) 11.771 3.032 ( -2.146 -0.876 4.824) 5.352 3.190 ( 2.199 -3.095 0.115) 3.798 3.587 ( -4.580 -1.269 -0.308) 4.763 3.600 ( 3.037 8.704 -2.170) 9.471 3.849 ( 4.241 0.578 1.337) 4.484 4.531 ( 7.726 -2.221 4.544) 9.234======================= Grid point 211 (72/231) =======================q-point: (-0.08 0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.782 ( -14.175 -11.234 7.603) 19.620 1.060 ( -16.333 -1.798 1.749) 16.524 1.573 ( -23.986 -4.421 -1.044) 24.412 2.374 ( 1.137 5.771 -6.760) 8.961 2.569 ( 3.712 -3.924 8.213) 9.830 2.856 ( 0.482 1.450 -12.066) 12.162 3.008 ( -2.987 1.282 8.105) 8.733 3.197 ( 0.997 -0.525 -1.069) 1.553 3.462 ( -6.361 -1.596 -1.947) 6.841 3.674 ( -0.273 2.921 -1.439) 3.268 4.009 ( 10.748 3.020 0.673) 11.185 4.641 ( 6.434 -2.492 1.553) 7.073======================= Grid point 215 (73/231) =======================q-point: ( 0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.845 ( -0.000 13.655 9.316) 16.530 0.849 ( 0.000 19.732 0.991) 19.757 1.266 ( 0.000 23.248 6.004) 24.011 2.249 ( 0.000 -3.966 -7.411) 8.406 2.629 ( 0.000 1.161 -10.226) 10.292 2.866 ( -0.000 -2.162 11.302) 11.507 3.019 ( -0.000 2.065 2.636) 3.349 3.179 ( 0.000 0.408 -0.102) 0.420 3.300 ( 0.000 7.442 -7.851) 10.818 3.633 ( 0.000 -0.133 -1.856) 1.861 4.174 ( -0.000 -11.961 2.765) 12.276 4.727 ( 0.000 -2.497 -2.896) 3.823======================= Grid point 216 (74/231) =======================q-point: ( 0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( -3.834 15.836 9.785) 19.006 1.039 ( 0.662 16.245 -2.929) 16.520 1.531 ( 3.994 17.320 -4.059) 18.233 2.294 ( 10.360 -0.577 -2.198) 10.607 2.631 ( 2.237 1.596 -5.162) 5.848 2.777 ( -6.987 -2.687 8.278) 11.161 3.108 ( 4.806 -2.504 0.665) 5.460 3.212 ( 2.012 1.210 3.659) 4.347 3.379 ( 2.583 8.344 -5.547) 10.347 3.650 ( 3.436 -1.491 -0.916) 3.856 4.033 ( -3.442 -11.760 1.625) 12.361 4.610 ( -8.762 -2.462 -4.574) 10.186======================= Grid point 217 (75/231) =======================q-point: ( 0.38 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.094 ( -2.580 14.939 6.871) 16.645 1.181 ( 3.006 11.955 -4.223) 13.031 1.719 ( 4.157 13.329 -7.278) 15.746 2.491 ( 12.256 -1.805 -6.012) 13.770 2.636 ( -5.108 -2.491 8.230) 10.002 2.784 ( 8.118 6.372 4.182) 11.135 3.115 ( 1.228 -5.696 -0.398) 5.840 3.261 ( -0.049 1.742 5.399) 5.673 3.490 ( 3.040 6.114 -3.772) 7.800 3.702 ( 3.644 -1.330 -0.102) 3.880 3.855 ( -5.528 -8.738 0.008) 10.340 4.386 ( -11.492 -2.719 -6.403) 13.434======================= Grid point 218 (76/231) =======================q-point: ( 0.46 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.194 ( -0.025 9.515 0.938) 9.562 1.376 ( 5.105 13.297 0.847) 14.269 1.904 ( 5.337 10.996 -2.727) 12.524 2.544 ( -3.227 -2.008 5.377) 6.585 2.644 ( 10.463 -2.959 -8.586) 13.855 2.991 ( 1.131 -3.010 0.304) 3.230 3.088 ( 5.499 1.709 5.829) 8.194 3.285 ( -2.166 3.607 7.138) 8.285 3.554 ( 0.624 0.993 -4.120) 4.284 3.698 ( -5.206 -1.620 1.284) 5.602 3.719 ( -1.647 0.739 -3.557) 3.989 4.181 ( -4.893 -4.513 -5.090) 8.379======================= Grid point 219 (77/231) =======================q-point: ( 0.54 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.292 ( 1.185 7.379 0.357) 7.482 1.585 ( 3.950 11.591 1.109) 12.296 2.078 ( 4.838 5.421 2.552) 7.701 2.505 ( -2.303 1.937 1.391) 3.315 2.733 ( 1.824 -4.434 -5.569) 7.348 2.885 ( 3.297 -5.922 -5.614) 8.801 3.217 ( -2.619 5.938 6.361) 9.088 3.291 ( -2.816 0.988 3.957) 4.956 3.538 ( 2.348 -0.596 -1.958) 3.115 3.593 ( -9.080 3.949 0.872) 9.940 3.740 ( 2.988 2.232 -3.037) 4.810 4.107 ( 2.350 -6.018 -1.328) 6.595======================= Grid point 220 (78/231) =======================q-point: ( 0.62 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.361 ( -0.229 4.376 -1.034) 4.503 1.718 ( 0.103 7.388 0.785) 7.430 2.135 ( -2.307 -2.599 2.089) 4.054 2.503 ( -1.838 5.429 -4.577) 7.335 2.644 ( 0.743 -2.533 -0.986) 2.817 2.992 ( 5.866 2.615 -1.146) 6.524 3.139 ( -6.800 1.080 0.056) 6.886 3.300 ( -0.777 3.730 1.608) 4.136 3.484 ( -7.712 2.727 2.178) 8.465 3.600 ( 2.834 0.339 1.300) 3.136 3.796 ( 2.747 -0.571 -2.474) 3.740 4.110 ( 4.430 -5.171 1.233) 6.920======================= Grid point 221 (79/231) =======================q-point: (-0.31 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( -1.412 0.726 -1.704) 2.330 1.735 ( -4.554 2.448 2.006) 5.545 2.003 ( -5.316 -5.328 -1.793) 7.737 2.539 ( -1.347 9.869 -6.374) 11.825 2.700 ( 4.684 -0.755 2.172) 5.218 2.947 ( -7.977 1.718 1.215) 8.250 3.173 ( 2.766 0.173 -1.599) 3.199 3.329 ( -2.737 6.674 1.669) 7.404 3.399 ( -4.405 2.739 0.295) 5.196 3.638 ( 1.866 -1.001 2.571) 3.331 3.801 ( 0.926 -2.191 -2.109) 3.179 4.159 ( 6.294 -5.152 2.777) 8.595======================= Grid point 222 (80/231) =======================q-point: (-0.23 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( -0.450 -1.954 0.625) 2.100 1.604 ( -10.887 -3.101 3.195) 11.762 1.926 ( 0.692 -1.139 -1.435) 1.958 2.566 ( -6.619 10.191 -2.280) 12.364 2.720 ( -1.899 0.406 -3.754) 4.226 2.918 ( 4.948 -1.355 -1.023) 5.231 3.098 ( -9.434 -0.579 -2.165) 9.696 3.250 ( -6.581 -2.433 6.623) 9.649 3.490 ( 2.804 11.107 -4.021) 12.141 3.668 ( 1.241 -0.926 2.311) 2.782 3.791 ( 0.704 -1.129 -0.627) 1.471 4.237 ( 8.448 -6.029 3.134) 10.841======================= Grid point 223 (81/231) =======================q-point: (-0.15 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( -9.395 -6.271 4.395) 12.121 1.409 ( -7.320 -1.225 -0.594) 7.446 1.945 ( 0.480 -0.310 0.392) 0.693 2.509 ( -7.499 5.545 1.982) 9.534 2.647 ( -6.101 -0.584 -6.303) 8.791 2.918 ( -8.601 3.475 -5.043) 10.559 3.008 ( 5.422 -0.643 0.070) 5.461 3.161 ( -2.430 -3.732 7.203) 8.468 3.620 ( 1.981 5.755 -2.756) 6.681 3.656 ( -1.829 1.487 0.260) 2.371 3.799 ( 1.425 -0.837 -0.207) 1.665 4.350 ( 10.083 -4.885 1.521) 11.306======================= Grid point 224 (82/231) =======================q-point: (-0.08 0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( -15.264 -4.371 3.551) 16.270 1.263 ( -10.348 -1.693 -2.819) 10.858 1.846 ( -11.412 -1.755 -4.746) 12.484 2.478 ( -2.517 3.573 4.087) 5.984 2.520 ( -4.814 0.127 3.139) 5.748 2.858 ( -2.135 4.012 -8.989) 10.073 3.062 ( 0.371 -0.028 7.218) 7.227 3.161 ( 2.778 -0.547 2.263) 3.624 3.556 ( -6.033 -0.383 -2.191) 6.430 3.706 ( -0.215 1.797 -0.236) 1.825 3.860 ( 7.697 -0.491 -0.197) 7.715 4.474 ( 8.985 -3.466 -2.521) 9.955======================= Grid point 229 (83/231) =======================q-point: ( 0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.138 ( 0.000 12.101 1.783) 12.232 1.192 ( 0.000 14.287 -0.798) 14.309 1.685 ( 0.000 18.294 -5.034) 18.973 2.178 ( 0.000 0.232 -0.983) 1.010 2.616 ( 0.000 3.723 -1.781) 4.127 2.842 ( -0.000 -8.315 12.171) 14.740 3.035 ( 0.000 0.021 -2.903) 2.903 3.217 ( -0.000 2.309 2.637) 3.506 3.431 ( 0.000 9.510 -5.778) 11.127 3.586 ( -0.000 -4.731 0.475) 4.755 3.956 ( -0.000 -9.992 0.312) 9.997 4.644 ( 0.000 -3.538 -4.402) 5.648======================= Grid point 230 (84/231) =======================q-point: ( 0.38 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.234 ( -0.895 7.365 -5.737) 9.379 1.304 ( -0.107 13.280 3.425) 13.715 1.808 ( -0.389 14.433 -6.568) 15.862 2.277 ( 8.139 0.395 -2.323) 8.473 2.716 ( -3.136 -1.673 8.073) 8.821 2.743 ( 3.882 3.006 6.540) 8.178 3.045 ( 1.601 -2.911 -2.767) 4.324 3.272 ( 2.072 2.075 3.877) 4.861 3.514 ( 0.908 7.949 -4.330) 9.097 3.571 ( 5.182 -7.144 0.883) 8.870 3.849 ( -2.941 -6.007 -1.562) 6.868 4.521 ( -8.179 -3.386 -5.048) 10.190======================= Grid point 231 (85/231) =======================q-point: ( 0.46 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.262 ( 0.863 4.760 -3.167) 5.782 1.481 ( 2.233 14.967 5.078) 15.962 1.935 ( 2.461 9.814 -2.273) 10.370 2.397 ( 9.274 -1.729 -7.135) 11.829 2.604 ( -3.822 -3.328 4.927) 7.068 2.958 ( 0.944 -0.339 0.883) 1.336 3.034 ( 6.148 4.227 5.173) 9.079 3.337 ( 1.655 2.436 3.856) 4.852 3.549 ( 0.470 -1.237 -2.029) 2.422 3.638 ( 6.272 -1.946 -0.093) 6.568 3.742 ( -3.430 -1.549 -3.382) 5.060 4.299 ( -11.822 -2.521 -4.733) 12.981======================= Grid point 232 (86/231) =======================q-point: ( 0.54 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.346 ( 2.459 5.849 1.472) 6.514 1.679 ( 1.593 14.359 5.459) 15.444 2.052 ( 3.964 2.354 3.271) 5.652 2.524 ( 10.352 -3.853 -6.655) 12.896 2.577 ( -0.349 5.751 -2.322) 6.212 2.833 ( -4.857 -7.638 -3.033) 9.546 3.241 ( 4.594 5.047 5.314) 8.649 3.410 ( 0.020 4.584 4.935) 6.736 3.487 ( -1.578 -3.464 -2.542) 4.577 3.691 ( -0.116 0.682 -0.179) 0.715 3.723 ( 2.610 0.153 -2.785) 3.820 4.083 ( -7.955 -2.714 -2.518) 8.774======================= Grid point 233 (87/231) =======================q-point: ( 0.62 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( -0.458 5.139 2.363) 5.675 1.821 ( -1.484 10.230 4.301) 11.196 2.126 ( 2.132 -2.440 4.970) 5.933 2.561 ( -4.233 -0.253 -5.260) 6.757 2.612 ( 3.479 -0.171 -5.204) 6.262 2.817 ( 10.524 3.271 -4.076) 11.750 3.267 ( -4.456 -3.483 -0.788) 5.710 3.381 ( -3.634 6.310 5.196) 8.945 3.554 ( 4.271 1.731 0.957) 4.707 3.639 ( -6.422 -0.224 1.157) 6.529 3.761 ( 1.506 1.445 -2.764) 3.464 3.994 ( 1.723 -4.643 0.322) 4.963======================= Grid point 234 (88/231) =======================q-point: (-0.31 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.432 ( -4.111 2.301 1.051) 4.827 1.855 ( -4.552 5.259 3.613) 7.838 2.050 ( -6.156 -5.778 -0.374) 8.451 2.544 ( 5.003 0.763 -1.226) 5.207 2.676 ( 0.875 6.689 -5.667) 8.810 3.058 ( 11.269 3.463 -2.308) 12.013 3.115 ( -8.358 -0.553 0.387) 8.385 3.412 ( -1.700 3.264 2.636) 4.527 3.515 ( -6.135 -0.466 2.273) 6.559 3.612 ( 1.001 -0.435 1.465) 1.827 3.780 ( 0.098 2.028 -3.054) 3.667 4.012 ( 5.106 -5.985 1.732) 8.056======================= Grid point 235 (89/231) =======================q-point: (-0.23 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.369 ( -4.064 0.079 0.716) 4.127 1.773 ( -10.036 -0.978 3.490) 10.670 1.924 ( -1.968 -0.804 -0.366) 2.158 2.670 ( 6.677 2.315 -1.548) 7.234 2.724 ( -1.155 6.732 -4.426) 8.140 2.927 ( -8.624 -2.815 -1.640) 9.219 3.215 ( -2.022 4.089 0.490) 4.588 3.349 ( -4.697 -5.264 4.657) 8.453 3.506 ( 1.843 6.002 -3.105) 7.005 3.627 ( 2.583 -2.146 2.964) 4.479 3.793 ( -0.691 3.166 -2.124) 3.874 4.051 ( 6.528 -6.428 1.455) 9.276======================= Grid point 236 (90/231) =======================q-point: (-0.15 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.312 ( -3.231 -1.119 0.620) 3.475 1.571 ( -11.837 -1.322 1.527) 12.008 1.935 ( 1.096 1.222 2.652) 3.119 2.653 ( -8.419 -3.376 -3.024) 9.562 2.746 ( -2.721 6.784 -3.695) 8.190 2.885 ( 7.006 0.519 -0.782) 7.069 3.125 ( -10.453 3.023 -0.362) 10.887 3.215 ( -5.828 -5.299 7.297) 10.738 3.600 ( 3.664 2.632 -4.156) 6.134 3.663 ( 1.822 -1.776 2.303) 3.432 3.794 ( -0.909 0.558 -1.224) 1.624 4.140 ( 9.248 -2.509 -0.936) 9.628======================= Grid point 237 (91/231) =======================q-point: (-0.08 0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.191 ( -10.401 -0.345 -1.313) 10.489 1.396 ( -8.773 0.485 -1.796) 8.968 1.941 ( -3.770 -0.139 -0.730) 3.842 2.479 ( -3.830 -4.799 0.420) 6.154 2.740 ( -5.709 7.141 1.360) 9.243 2.974 ( -9.505 4.046 -1.607) 10.454 3.029 ( 6.503 2.098 1.795) 7.065 3.129 ( -0.826 -4.087 7.187) 8.309 3.623 ( -1.955 0.337 -2.755) 3.395 3.668 ( 2.626 -5.574 1.821) 6.425 3.779 ( 0.839 -0.497 -2.299) 2.497 4.284 ( 9.133 0.336 -5.059) 10.446======================= Grid point 243 (92/231) =======================q-point: ( 0.38 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.318 ( 0.000 7.407 -5.071) 8.976 1.345 ( 0.000 3.205 -7.121) 7.809 1.911 ( 0.000 9.500 -6.324) 11.412 2.265 ( -0.000 6.637 6.738) 9.458 2.710 ( -0.000 -10.276 9.041) 13.687 2.801 ( -0.000 12.115 7.266) 14.127 2.997 ( 0.000 -1.076 -5.451) 5.556 3.283 ( -0.000 2.461 2.434) 3.461 3.441 ( -0.000 -10.395 2.572) 10.709 3.574 ( 0.000 7.867 -3.994) 8.822 3.823 ( 0.000 -3.239 -2.960) 4.388 4.538 ( 0.000 -4.166 -5.052) 6.548======================= Grid point 244 (93/231) =======================q-point: ( 0.46 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.273 ( -1.062 1.385 -5.570) 5.837 1.492 ( 9.405 5.849 -4.600) 11.993 1.972 ( 0.890 3.633 -1.257) 3.946 2.346 ( -1.308 6.161 5.321) 8.246 2.637 ( -1.504 -2.777 4.247) 5.293 2.951 ( -1.318 -2.393 -3.637) 4.549 3.013 ( 6.024 11.159 6.656) 14.321 3.321 ( 1.475 -0.912 1.249) 2.137 3.406 ( 6.217 -7.512 3.346) 10.309 3.631 ( -0.066 5.687 -3.206) 6.529 3.767 ( -2.277 -1.545 -3.815) 4.704 4.421 ( -6.915 -3.492 -4.684) 9.053======================= Grid point 245 (94/231) =======================q-point: ( 0.54 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( 4.997 2.435 0.006) 5.559 1.723 ( 10.736 7.486 -1.377) 13.161 2.007 ( 2.628 -2.422 3.542) 5.032 2.381 ( 0.044 2.511 1.475) 2.913 2.659 ( -0.584 8.121 -0.627) 8.166 2.837 ( -4.474 -6.213 -4.132) 8.700 3.234 ( 3.822 5.392 5.619) 8.675 3.339 ( 6.398 -3.013 -0.985) 7.141 3.489 ( 4.498 -0.625 4.022) 6.066 3.646 ( -0.315 0.468 -3.103) 3.154 3.719 ( -1.235 1.125 -2.375) 2.904 4.231 ( -10.279 -1.693 -3.361) 10.946======================= Grid point 246 (95/231) =======================q-point: ( 0.62 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( 4.601 2.418 2.032) 5.581 1.940 ( 3.718 7.509 1.228) 8.468 2.059 ( 4.737 -2.115 6.606) 8.399 2.441 ( 6.982 -0.300 -2.950) 7.585 2.615 ( -6.598 -5.173 -3.754) 9.186 2.803 ( 1.192 10.825 -3.063) 11.313 3.243 ( 0.547 -6.119 0.158) 6.146 3.492 ( 6.594 3.726 1.030) 7.643 3.518 ( -3.455 3.854 3.014) 5.990 3.673 ( 6.075 -3.066 -1.997) 7.092 3.698 ( -2.477 -0.711 0.151) 2.582 4.047 ( -8.773 0.100 -1.568) 8.913======================= Grid point 247 (96/231) =======================q-point: ( 0.69 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.499 ( -0.548 0.460 1.227) 1.420 1.998 ( -2.706 3.949 3.245) 5.784 2.077 ( -3.309 -3.703 0.231) 4.972 2.473 ( 0.620 -1.677 -2.063) 2.730 2.630 ( 10.087 2.399 -1.642) 10.498 2.951 ( 5.134 10.035 -2.322) 11.508 3.174 ( -1.892 -5.432 0.131) 5.754 3.496 ( -3.768 2.096 1.769) 4.661 3.585 ( 0.238 0.516 0.322) 0.653 3.608 ( -3.960 -2.795 0.929) 4.935 3.763 ( 5.951 1.085 -1.429) 6.216 3.941 ( -3.289 -1.336 0.211) 3.556======================= Grid point 248 (97/231) =======================q-point: (-0.23 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -4.367 -0.878 0.588) 4.493 1.915 ( -7.106 -4.948 0.043) 8.659 1.988 ( -4.672 3.597 2.504) 6.406 2.539 ( 7.067 -0.168 -0.870) 7.122 2.768 ( 2.249 3.928 -2.451) 5.147 3.053 ( -7.136 0.647 -1.553) 7.331 3.165 ( 10.096 0.906 0.218) 10.139 3.395 ( -6.918 -2.722 1.782) 7.645 3.560 ( 0.264 0.465 0.628) 0.825 3.572 ( -1.360 -2.007 0.301) 2.443 3.851 ( -1.746 4.747 -2.227) 5.526 3.908 ( 5.024 -4.015 1.460) 6.595======================= Grid point 249 (98/231) =======================q-point: (-0.15 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.373 ( -3.979 -0.193 1.110) 4.135 1.744 ( -8.941 -2.261 0.443) 9.233 1.970 ( -2.177 3.056 4.321) 5.723 2.663 ( 7.007 -0.456 -1.628) 7.208 2.749 ( -3.862 -4.564 -2.523) 6.490 2.932 ( -6.568 5.192 -1.688) 8.541 3.235 ( -0.760 -7.399 2.708) 7.916 3.292 ( -5.354 2.963 -0.907) 6.186 3.563 ( 2.754 -0.976 0.155) 2.926 3.580 ( 1.999 -2.435 0.670) 3.221 3.812 ( -1.678 -1.445 -0.222) 2.225 4.018 ( 5.859 4.344 -1.754) 7.502======================= Grid point 250 (99/231) =======================q-point: (-0.08 0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.309 ( -4.827 1.334 -1.870) 5.345 1.574 ( -10.295 0.969 -0.191) 10.342 1.995 ( -1.086 2.317 5.146) 5.747 2.531 ( -8.562 -5.956 -3.327) 10.947 2.786 ( 4.981 -0.397 0.550) 5.027 2.950 ( 3.570 3.284 0.700) 4.902 3.138 ( -4.551 -2.408 -0.244) 5.154 3.196 ( -7.843 0.871 4.608) 9.138 3.556 ( 1.885 -10.388 2.650) 10.885 3.605 ( 2.112 0.750 -3.902) 4.500 3.784 ( -1.527 1.224 -1.434) 2.426 4.163 ( 6.560 4.802 -4.087) 9.100======================= Grid point 257 (100/231) =======================q-point: ( 0.46 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.270 ( 0.000 -3.785 -7.940) 8.796 1.388 ( 0.000 3.879 -4.928) 6.272 1.968 ( -0.000 -2.945 2.019) 3.571 2.487 ( -0.000 9.742 9.331) 13.489 2.638 ( -0.000 1.463 1.667) 2.218 2.919 ( 0.000 -3.142 -7.060) 7.728 3.103 ( -0.000 11.112 5.711) 12.494 3.254 ( -0.000 -9.232 4.761) 10.388 3.337 ( -0.000 1.745 1.282) 2.165 3.674 ( 0.000 3.935 -2.717) 4.782 3.760 ( 0.000 -0.906 -4.155) 4.253 4.429 ( 0.000 -3.577 -4.341) 5.625======================= Grid point 258 (101/231) =======================q-point: ( 0.54 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.243 ( 4.045 -1.389 -2.024) 4.732 1.523 ( 12.203 2.125 -4.180) 13.073 1.942 ( 1.529 -5.712 4.067) 7.177 2.529 ( -6.500 7.776 5.920) 11.737 2.733 ( 2.567 9.280 1.219) 9.705 2.829 ( -3.025 -5.289 -6.457) 8.878 3.170 ( 4.499 -9.585 0.486) 10.600 3.271 ( 1.578 7.655 4.755) 9.149 3.407 ( 5.193 1.337 2.006) 5.725 3.672 ( -1.682 0.304 -3.035) 3.484 3.743 ( -0.781 1.404 -1.985) 2.554 4.338 ( -5.551 -2.020 -3.293) 6.763======================= Grid point 259 (102/231) =======================q-point: ( 0.62 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( 7.711 -0.162 0.673) 7.742 1.783 ( 15.755 2.183 -3.578) 16.303 1.957 ( 4.751 -4.001 5.975) 8.619 2.496 ( -6.186 5.039 2.383) 8.327 2.660 ( -6.336 -5.130 -3.508) 8.875 2.894 ( 1.751 12.134 -0.134) 12.260 3.136 ( 2.962 -9.703 0.487) 10.157 3.408 ( 6.950 2.813 -0.191) 7.500 3.514 ( 5.682 -0.033 0.931) 5.757 3.628 ( -2.756 0.463 -0.862) 2.924 3.732 ( -1.765 0.450 -0.165) 1.829 4.198 ( -8.569 0.104 -1.863) 8.770======================= Grid point 260 (103/231) =======================q-point: (-0.31 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.455 ( 4.994 -1.486 -0.317) 5.219 1.964 ( 6.060 -0.329 -3.075) 6.804 2.057 ( 4.392 -4.591 0.181) 6.356 2.480 ( 4.612 1.593 1.698) 5.166 2.542 ( -5.474 2.871 2.545) 6.685 3.005 ( 0.104 3.877 0.875) 3.976 3.113 ( 2.598 -1.632 0.212) 3.075 3.519 ( 4.329 -0.841 -3.505) 5.633 3.568 ( -0.967 -3.720 -1.134) 4.008 3.635 ( 4.388 3.100 1.095) 5.483 3.686 ( -2.507 -0.227 1.855) 3.127 4.051 ( -8.469 0.703 -0.684) 8.526======================= Grid point 261 (104/231) =======================q-point: (-0.23 -0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.471 ( -0.066 -2.860 -1.476) 3.219 1.938 ( -3.979 -7.214 -2.515) 8.614 2.047 ( 2.931 -0.433 -2.842) 4.106 2.512 ( -2.806 5.042 1.836) 6.055 2.694 ( 9.789 2.400 4.578) 11.070 3.006 ( 4.733 -7.436 3.049) 9.327 3.170 ( -2.275 7.343 -0.239) 7.691 3.447 ( -3.192 -5.811 -3.128) 7.331 3.576 ( 2.216 -1.090 -0.680) 2.562 3.586 ( -5.686 0.777 -1.187) 5.860 3.802 ( 6.493 1.371 2.560) 7.113 3.932 ( -5.243 1.025 -0.861) 5.411======================= Grid point 262 (105/231) =======================q-point: (-0.15 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( -1.837 -2.097 -0.276) 2.802 1.808 ( -3.357 -4.970 -0.934) 6.070 2.061 ( -1.400 1.684 0.332) 2.215 2.554 ( 2.899 2.721 0.118) 3.978 2.752 ( -1.515 -5.317 1.599) 5.756 3.090 ( 3.920 -7.156 0.684) 8.188 3.105 ( -4.623 4.482 -0.354) 6.449 3.385 ( -0.450 -1.860 -0.390) 1.953 3.482 ( -3.712 -2.776 -0.730) 4.692 3.592 ( 0.223 0.200 -0.409) 0.507 3.818 ( -0.741 -1.830 0.775) 2.121 3.987 ( 4.125 6.409 -0.551) 7.641======================= Grid point 263 (106/231) =======================q-point: (-0.08 0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.379 ( -2.245 0.631 -0.324) 2.355 1.709 ( -5.029 -1.426 -0.289) 5.235 2.063 ( -1.198 3.038 4.268) 5.374 2.601 ( -7.637 -7.389 -2.921) 11.020 2.652 ( 6.701 0.015 -0.565) 6.725 2.956 ( -2.914 -4.722 2.711) 6.176 3.174 ( -0.072 2.151 -2.109) 3.013 3.291 ( -4.883 -3.218 -0.807) 5.903 3.435 ( 1.510 -7.617 2.802) 8.255 3.597 ( -0.113 1.472 -1.254) 1.937 3.822 ( -0.243 2.642 -0.078) 2.655 4.114 ( 4.313 5.291 -1.586) 7.008======================= Grid point 271 (107/231) =======================q-point: ( 0.54 0.54 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.176 ( 0.000 -1.448 -0.708) 1.612 1.430 ( 0.000 2.376 -0.314) 2.397 1.884 ( -0.000 -5.047 3.859) 6.353 2.715 ( -0.000 5.177 4.698) 6.991 2.760 ( 0.000 9.023 -2.043) 9.252 2.791 ( 0.000 -2.954 -4.655) 5.513 3.034 ( -0.000 -9.899 1.553) 10.021 3.346 ( -0.000 3.807 2.149) 4.371 3.362 ( 0.000 0.394 -0.053) 0.398 3.680 ( 0.000 0.474 -1.553) 1.624 3.760 ( 0.000 1.435 -0.659) 1.579 4.361 ( 0.000 -0.681 -2.514) 2.604======================= Grid point 272 (108/231) =======================q-point: (-0.38 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.228 ( 5.202 0.914 1.525) 5.497 1.558 ( 11.453 2.222 1.647) 11.782 1.881 ( 2.381 -1.882 3.790) 4.856 2.605 ( -6.094 -6.188 -5.781) 10.433 2.751 ( -5.277 5.290 0.881) 7.524 2.933 ( 5.578 1.855 3.139) 6.663 2.994 ( 3.441 -1.463 -0.096) 3.740 3.336 ( 1.377 -2.047 -2.180) 3.293 3.420 ( 4.653 -1.532 -1.171) 5.037 3.679 ( -1.616 2.007 1.035) 2.777 3.763 ( -1.060 0.725 0.608) 1.421 4.315 ( -4.980 1.379 -1.387) 5.350======================= Grid point 273 (109/231) =======================q-point: (-0.31 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.335 ( 6.091 -0.635 -0.242) 6.129 1.795 ( 11.781 0.443 -2.428) 12.037 1.943 ( 3.965 -1.537 3.577) 5.557 2.442 ( -1.569 -4.683 -1.583) 5.186 2.713 ( -6.095 5.911 1.443) 8.612 2.928 ( 2.554 -10.105 2.673) 10.760 3.138 ( 2.552 9.561 0.632) 9.916 3.369 ( 7.562 -3.990 -2.951) 9.045 3.478 ( 4.910 -3.035 -2.766) 6.401 3.666 ( -2.204 1.807 1.850) 3.398 3.739 ( -2.444 0.396 0.881) 2.628 4.213 ( -8.783 2.034 -0.394) 9.024======================= Grid point 274 (110/231) =======================q-point: (-0.23 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.398 ( 3.534 -3.020 -2.218) 5.150 1.865 ( 1.736 -11.274 -5.529) 12.676 1.957 ( 2.877 1.511 -3.709) 4.931 2.557 ( 11.033 3.595 8.041) 14.118 2.673 ( -5.688 5.535 2.133) 8.218 2.873 ( 1.777 -9.858 3.798) 10.713 3.236 ( 2.298 3.386 -0.920) 4.194 3.440 ( -3.335 -3.488 -4.318) 6.475 3.475 ( 6.210 -2.608 -0.400) 6.747 3.672 ( -1.949 1.488 -1.633) 2.946 3.739 ( 3.192 2.271 3.307) 5.126 4.065 ( -9.625 1.202 0.132) 9.701======================= Grid point 275 (111/231) =======================q-point: (-0.15 -0.46 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.387 ( 1.101 -4.081 -1.890) 4.631 1.757 ( 1.077 -9.184 -2.190) 9.503 2.018 ( 3.795 0.605 -5.580) 6.775 2.642 ( -3.961 4.283 2.953) 6.538 2.713 ( -0.029 -4.269 4.729) 6.371 2.904 ( 9.571 -2.216 4.049) 10.626 3.264 ( -8.223 -1.156 -2.484) 8.667 3.295 ( 3.509 -5.169 -1.881) 6.524 3.551 ( 3.092 0.149 1.090) 3.282 3.602 ( -7.250 0.804 -2.618) 7.750 3.804 ( 0.610 -1.899 1.453) 2.467 4.004 ( 0.549 6.077 1.249) 6.229======================= Grid point 285 (112/231) =======================q-point: (-0.38 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.238 ( -0.000 5.882 5.143) 7.813 1.477 ( -0.000 0.830 4.385) 4.463 1.871 ( -0.000 1.632 2.763) 3.209 2.560 ( 0.000 -9.071 -9.058) 12.819 2.789 ( -0.000 -8.514 0.395) 8.523 2.923 ( -0.000 5.355 6.735) 8.605 2.993 ( 0.000 9.137 -2.566) 9.490 3.272 ( 0.000 -9.022 -4.170) 9.939 3.350 ( 0.000 -1.199 -1.341) 1.799 3.715 ( -0.000 1.316 0.816) 1.549 3.786 ( -0.000 1.059 2.497) 2.712 4.379 ( 0.000 3.463 -0.695) 3.532======================= Grid point 286 (113/231) =======================q-point: (-0.31 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.299 ( -0.371 3.747 3.662) 5.252 1.606 ( 10.180 -0.370 3.285) 10.704 1.918 ( 1.145 2.948 1.900) 3.689 2.411 ( -2.213 -7.227 -5.232) 9.192 2.733 ( 2.489 -8.578 0.086) 8.932 2.922 ( -4.782 4.706 2.981) 7.342 3.152 ( 2.685 0.281 -3.132) 4.135 3.197 ( 7.331 -1.431 0.306) 7.476 3.361 ( 3.503 -2.758 -2.913) 5.326 3.710 ( -1.163 -0.360 0.470) 1.305 3.788 ( -1.992 0.866 2.638) 3.417 4.370 ( -5.727 4.305 -0.178) 7.166======================= Grid point 287 (114/231) =======================q-point: (-0.23 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.331 ( 0.981 -0.218 0.961) 1.390 1.685 ( 3.919 -10.890 -4.435) 12.394 1.944 ( 0.051 2.221 -2.797) 3.572 2.444 ( 9.037 2.424 7.243) 11.832 2.686 ( 1.348 -8.570 1.553) 8.814 2.893 ( -4.814 4.661 1.988) 6.989 3.125 ( 5.760 -8.967 -4.721) 11.657 3.356 ( 2.857 -3.699 -2.540) 5.319 3.428 ( 6.934 6.955 0.478) 9.833 3.685 ( -0.635 -0.805 0.635) 1.207 3.764 ( -2.046 0.874 2.134) 3.083 4.267 ( -10.638 3.544 0.186) 11.215======================= Grid point 288 (115/231) =======================q-point: (-0.15 -0.38 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( 0.544 -4.146 -1.122) 4.330 1.593 ( 3.717 -12.355 -3.178) 13.287 1.969 ( 1.563 1.575 -4.402) 4.930 2.617 ( 0.239 -8.363 4.247) 9.382 2.695 ( 10.408 2.015 6.815) 12.603 2.874 ( -3.670 6.781 1.463) 7.848 3.143 ( 7.018 -7.785 -3.817) 11.155 3.287 ( -2.144 -6.675 -7.577) 10.323 3.559 ( 0.154 4.918 4.462) 6.642 3.680 ( -1.358 0.153 -1.332) 1.908 3.777 ( 1.405 -0.367 2.286) 2.708 4.127 ( -8.186 5.158 1.769) 9.836======================= Grid point 299 (116/231) =======================q-point: (-0.31 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.399 ( -0.000 4.985 4.087) 6.446 1.493 ( -0.000 -3.404 5.349) 6.340 1.958 ( -0.000 4.577 1.815) 4.923 2.327 ( 0.000 -8.300 -7.012) 10.865 2.635 ( -0.000 -5.447 0.548) 5.475 3.008 ( -0.000 -14.504 -2.911) 14.793 3.033 ( -0.000 2.179 4.841) 5.308 3.189 ( 0.000 11.629 -2.200) 11.835 3.302 ( 0.000 -2.391 -2.224) 3.265 3.705 ( -0.000 -2.573 0.484) 2.618 3.824 ( -0.000 0.826 2.279) 2.424 4.470 ( 0.000 5.539 -0.252) 5.545======================= Grid point 300 (117/231) =======================q-point: (-0.23 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( -3.589 -0.048 3.542) 5.043 1.507 ( 2.769 -10.899 -2.639) 11.551 1.973 ( -1.940 1.189 -0.918) 2.453 2.321 ( 8.324 -1.250 2.071) 8.668 2.611 ( 0.362 -2.881 1.529) 3.282 2.898 ( 4.614 -13.277 -2.193) 14.226 3.022 ( -3.673 3.322 1.938) 5.318 3.278 ( 1.070 -3.249 -4.049) 5.301 3.379 ( 7.809 10.218 1.093) 12.907 3.672 ( -0.130 -3.837 1.009) 3.970 3.818 ( -2.145 0.874 1.381) 2.697 4.464 ( -6.849 5.198 -0.399) 8.607======================= Grid point 301 (118/231) =======================q-point: (-0.15 -0.31 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.286 ( -3.058 -8.430 -2.619) 9.342 1.406 ( 3.079 -10.582 -0.606) 11.038 1.950 ( 0.144 -1.826 -0.397) 1.874 2.516 ( 9.239 -1.501 1.050) 9.418 2.588 ( 1.794 -1.848 5.427) 6.007 2.896 ( 8.139 -8.763 -0.811) 11.988 3.009 ( -2.885 5.074 -0.079) 5.838 3.230 ( -0.775 -4.150 -7.079) 8.242 3.593 ( 3.818 5.246 2.800) 7.067 3.654 ( 2.869 -1.366 0.691) 3.252 3.791 ( -2.185 0.927 1.494) 2.804 4.354 ( -10.829 5.082 0.765) 11.986======================= Grid point 313 (119/231) =======================q-point: (-0.23 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.363 ( -0.000 -11.914 -0.943) 11.951 1.395 ( -0.000 -6.738 -2.078) 7.051 1.995 ( -0.000 -4.402 0.703) 4.458 2.205 ( -0.000 -1.380 0.925) 1.661 2.619 ( 0.000 2.187 0.761) 2.316 2.743 ( -0.000 -8.850 1.800) 9.032 3.070 ( -0.000 -0.547 1.400) 1.503 3.240 ( 0.000 -2.406 -1.348) 2.758 3.412 ( 0.000 11.702 -0.373) 11.708 3.628 ( -0.000 -5.770 1.501) 5.962 3.851 ( 0.000 1.764 0.018) 1.764 4.575 ( 0.000 5.452 -1.337) 5.614======================= Grid point 314 (120/231) =======================q-point: (-0.15 -0.23 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.182 ( -3.356 -17.183 -7.831) 19.179 1.304 ( 1.181 -8.696 0.564) 8.794 1.904 ( 0.084 -10.414 2.313) 10.668 2.318 ( 10.445 -0.539 1.409) 10.553 2.598 ( -2.953 -0.933 -2.674) 4.091 2.754 ( 3.610 -0.135 7.619) 8.432 3.064 ( 0.177 0.255 -1.704) 1.732 3.202 ( -1.364 -1.536 -2.474) 3.216 3.572 ( 3.031 1.384 2.150) 3.965 3.586 ( 3.857 0.350 1.487) 4.149 3.858 ( -2.184 4.113 -0.534) 4.688 4.559 ( -6.965 4.966 -1.270) 8.647======================= Grid point 327 (121/231) =======================q-point: (-0.15 -0.15 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.046 ( 0.000 -16.758 -7.012) 18.166 1.143 ( 0.000 -15.105 -6.220) 16.336 1.731 ( -0.000 -21.645 0.424) 21.649 2.265 ( -0.000 3.791 7.410) 8.323 2.622 ( 0.000 2.227 -6.863) 7.215 2.785 ( -0.000 3.368 11.424) 11.910 3.024 ( 0.000 -2.972 -4.314) 5.239 3.208 ( -0.000 -1.031 1.895) 2.158 3.509 ( -0.000 -7.148 2.010) 7.425 3.600 ( 0.000 5.726 1.874) 6.025 3.935 ( 0.000 8.508 -1.547) 8.647 4.660 ( 0.000 4.581 -2.982) 5.466======================= Grid point 370 (122/231) =======================q-point: ( 0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.362 ( -0.000 0.000 18.242) 18.242 0.362 ( -0.000 0.000 18.242) 18.242 0.539 ( -0.000 0.000 27.472) 27.472 2.474 ( 0.000 -0.000 -10.223) 10.223 2.474 ( 0.000 -0.000 -10.223) 10.223 2.864 ( -0.000 0.000 6.701) 6.701 2.864 ( -0.000 0.000 6.701) 6.701 3.216 ( -0.000 0.000 0.096) 0.096 3.216 ( 0.000 -0.000 0.096) 0.096 3.241 ( 0.000 -0.000 -10.685) 10.685 4.389 ( -0.000 0.000 6.416) 6.416 4.854 ( 0.000 -0.000 -1.856) 1.856======================= Grid point 371 (123/231) =======================q-point: ( 0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.385 ( 3.550 2.050 13.140) 13.765 0.468 ( 4.374 2.525 15.988) 16.767 0.936 ( 19.200 11.085 13.442) 25.927 2.384 ( -0.569 -0.328 -9.206) 9.230 2.544 ( 4.436 2.561 -9.603) 10.884 2.786 ( -4.477 -2.585 6.310) 8.157 3.061 ( 7.429 4.289 6.597) 10.822 3.194 ( 2.382 1.375 -10.071) 10.439 3.247 ( 1.232 0.711 1.048) 1.767 3.552 ( 12.477 7.204 -10.943) 18.092 4.370 ( -4.440 -2.564 4.269) 6.672 4.718 ( -8.599 -4.964 -1.354) 10.021======================= Grid point 372 (124/231) =======================q-point: ( 0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.577 ( 10.264 5.926 4.879) 12.817 0.665 ( 9.001 5.197 5.765) 11.885 1.338 ( 13.867 8.006 -1.174) 16.056 2.436 ( 7.059 4.075 0.781) 8.188 2.607 ( 2.694 1.556 -5.045) 5.927 2.714 ( -2.498 -1.442 2.470) 3.797 3.165 ( 2.395 1.383 -3.537) 4.489 3.275 ( 0.932 0.538 1.458) 1.812 3.305 ( 6.763 3.904 2.504) 8.201 3.693 ( 3.583 2.069 -2.692) 4.936 4.201 ( -11.408 -6.586 3.759) 13.698 4.513 ( -7.893 -4.557 -7.166) 11.594======================= Grid point 373 (125/231) =======================q-point: ( 0.38 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.852 ( 12.974 7.490 -0.124) 14.981 0.879 ( 9.048 5.224 -1.849) 10.610 1.573 ( 9.493 5.481 -7.211) 13.121 2.597 ( -3.214 -1.856 7.509) 8.376 2.689 ( 12.527 7.232 9.210) 17.148 2.732 ( 4.350 2.511 -8.818) 10.148 3.194 ( 0.487 0.281 0.186) 0.592 3.298 ( 0.648 0.374 1.493) 1.670 3.437 ( 4.571 2.639 -0.150) 5.280 3.711 ( -3.000 -1.732 2.209) 4.108 3.909 ( -13.585 -7.843 0.427) 15.692 4.340 ( -4.545 -2.624 -9.344) 10.717======================= Grid point 374 (126/231) =======================q-point: ( 0.46 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.059 ( 8.053 4.649 -5.252) 10.680 1.142 ( 12.771 7.373 -3.108) 15.070 1.771 ( 9.976 5.760 -3.182) 11.951 2.547 ( -3.478 -2.008 9.319) 10.148 2.817 ( 5.410 3.124 -8.936) 10.903 2.969 ( 6.982 4.031 7.401) 10.943 3.185 ( -1.655 -0.955 7.145) 7.396 3.314 ( 0.336 0.194 1.501) 1.551 3.445 ( -10.523 -6.076 -3.346) 12.604 3.561 ( -0.474 -0.274 0.585) 0.802 3.720 ( -3.060 -1.767 -4.302) 5.567 4.261 ( -0.880 -0.508 -5.256) 5.354======================= Grid point 375 (127/231) =======================q-point: ( 0.54 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.211 ( 6.843 3.951 -5.629) 9.701 1.392 ( 10.270 5.930 -4.995) 12.868 1.991 ( 9.183 5.302 -0.296) 10.608 2.496 ( -3.840 -2.217 9.511) 10.493 2.908 ( -10.305 -5.950 -2.069) 12.078 2.914 ( 5.348 3.088 -7.433) 9.664 3.105 ( -8.377 -4.836 5.461) 11.107 3.321 ( -0.180 -0.104 1.711) 1.724 3.325 ( 0.750 0.433 5.179) 5.251 3.568 ( 1.183 0.683 -2.150) 2.548 3.743 ( 5.170 2.985 -4.075) 7.228 4.239 ( -0.501 -0.289 -1.225) 1.355======================= Grid point 376 (128/231) =======================q-point: ( 0.62 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 4.340 2.506 -5.446) 7.401 1.563 ( 6.182 3.569 -5.693) 9.131 2.117 ( 1.380 0.797 -5.436) 5.665 2.427 ( -4.854 -2.803 8.399) 10.097 2.734 ( -1.579 -0.911 -0.219) 1.836 2.936 ( -7.635 -4.408 5.881) 10.597 3.005 ( 4.347 2.509 -5.376) 7.354 3.315 ( -0.862 -0.497 2.001) 2.235 3.322 ( -1.670 -0.964 0.687) 2.047 3.622 ( 2.544 1.469 1.661) 3.374 3.845 ( 3.683 2.127 -3.381) 5.433 4.237 ( 0.827 0.478 1.833) 2.067======================= Grid point 377 (129/231) =======================q-point: (-0.31 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.375 ( 2.033 1.174 -3.113) 3.900 1.626 ( 0.619 0.357 -4.237) 4.297 2.066 ( -1.875 -1.083 -8.506) 8.777 2.334 ( -5.010 -2.893 5.249) 7.811 2.727 ( -3.799 -2.194 3.372) 5.534 2.912 ( 6.756 3.901 2.508) 8.194 3.068 ( 2.309 1.333 -2.978) 3.997 3.248 ( -5.286 -3.052 -2.179) 6.481 3.296 ( -1.358 -0.784 1.833) 2.412 3.672 ( 1.217 0.702 2.948) 3.266 3.867 ( -0.525 -0.303 -2.026) 2.114 4.303 ( 3.942 2.276 3.862) 5.970======================= Grid point 378 (130/231) =======================q-point: (-0.23 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.407 ( 0.353 0.204 2.629) 2.660 1.553 ( -6.614 -3.819 -0.101) 7.638 2.013 ( -1.284 -0.741 -2.141) 2.604 2.254 ( -2.376 -1.372 -0.113) 2.746 2.669 ( -0.283 -0.163 -4.409) 4.421 3.012 ( -8.545 -4.934 -2.570) 10.196 3.087 ( -0.162 -0.094 -0.228) 0.295 3.171 ( 8.471 4.891 -0.501) 9.795 3.268 ( -1.412 -0.815 0.673) 1.764 3.690 ( -0.729 -0.421 1.987) 2.158 3.841 ( -0.887 -0.512 0.467) 1.125 4.420 ( 4.915 2.838 4.753) 7.402======================= Grid point 379 (131/231) =======================q-point: (-0.15 0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( -12.436 -7.180 4.042) 14.918 1.356 ( -6.887 -3.976 5.981) 9.950 1.978 ( -3.939 -2.274 4.033) 6.079 2.233 ( 1.098 0.634 -4.798) 4.962 2.653 ( -2.256 -1.302 -6.007) 6.547 2.784 ( -4.075 -2.353 -6.977) 8.415 3.065 ( -1.885 -1.088 2.363) 3.213 3.237 ( -1.272 -0.734 -0.896) 1.720 3.414 ( 10.922 6.306 -0.698) 12.631 3.635 ( -4.359 -2.516 0.060) 5.033 3.845 ( 1.120 0.647 1.399) 1.906 4.546 ( 4.856 2.804 4.638) 7.277======================= Grid point 384 (132/231) =======================q-point: ( 0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.494 ( -0.000 13.343 8.893) 16.035 0.643 ( -0.000 10.512 13.662) 17.238 0.910 ( -0.000 16.249 17.552) 23.919 2.309 ( 0.000 -4.778 -9.211) 10.377 2.529 ( 0.000 5.505 -11.050) 12.345 2.901 ( -0.000 0.931 8.003) 8.057 2.980 ( -0.000 3.151 4.566) 5.548 3.163 ( 0.000 3.037 -10.807) 11.226 3.186 ( -0.000 -1.150 -0.316) 1.192 3.529 ( 0.000 12.237 -7.564) 14.386 4.378 ( -0.000 -6.501 5.098) 8.261 4.770 ( 0.000 -3.772 -2.432) 4.488======================= Grid point 385 (133/231) =======================q-point: ( 0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.674 ( -0.598 17.676 3.406) 18.011 0.724 ( -2.658 11.836 13.355) 18.042 1.230 ( 10.071 12.980 3.000) 16.701 2.310 ( 7.685 -1.702 -3.823) 8.750 2.561 ( 2.347 3.719 -8.916) 9.942 2.816 ( -7.593 0.424 7.304) 10.544 3.127 ( 4.378 2.423 -3.309) 5.999 3.208 ( 3.914 -1.623 -1.916) 4.651 3.237 ( 6.631 4.371 1.953) 8.179 3.630 ( 4.087 3.784 -4.454) 7.131 4.269 ( -4.759 -10.268 4.034) 12.015 4.633 ( -9.947 -2.163 -4.628) 11.182======================= Grid point 386 (134/231) =======================q-point: ( 0.38 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.836 ( 0.632 13.925 9.141) 16.669 0.891 ( 3.018 14.193 -1.565) 14.594 1.471 ( 7.776 9.204 -7.303) 14.089 2.497 ( 13.163 -0.091 -1.752) 13.280 2.639 ( 3.959 4.489 1.620) 6.201 2.730 ( -3.779 0.451 5.400) 6.607 3.186 ( 2.088 2.386 -4.470) 5.480 3.239 ( 2.607 -2.394 -0.415) 3.564 3.395 ( 5.050 2.876 3.337) 6.701 3.707 ( 2.978 0.492 -0.701) 3.099 4.053 ( -9.933 -10.049 2.858) 14.416 4.407 ( -10.615 -2.179 -7.738) 13.315======================= Grid point 387 (135/231) =======================q-point: ( 0.46 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.002 ( 2.888 9.431 2.575) 10.194 1.099 ( 6.134 14.487 -2.737) 15.968 1.676 ( 8.540 9.534 -4.870) 13.695 2.609 ( -0.924 -1.833 3.820) 4.337 2.672 ( 6.320 -2.064 -4.595) 8.082 2.911 ( 9.828 7.816 8.234) 15.016 3.204 ( 1.907 -5.231 -0.817) 5.627 3.248 ( -0.436 0.596 1.804) 1.949 3.489 ( 2.700 3.109 -1.593) 4.415 3.694 ( -6.184 -0.492 0.911) 6.270 3.782 ( -11.283 -5.054 -1.074) 12.410 4.239 ( -2.509 -3.183 -5.866) 7.130======================= Grid point 388 (136/231) =======================q-point: ( 0.54 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.143 ( 4.092 7.073 -1.453) 8.300 1.338 ( 6.430 12.961 -2.421) 14.670 1.910 ( 8.656 9.299 -0.736) 12.726 2.558 ( -3.221 -3.098 8.237) 9.371 2.770 ( 7.761 -1.636 -7.860) 11.166 3.007 ( -4.759 -5.375 -3.667) 8.061 3.174 ( -1.014 -1.382 4.682) 4.986 3.276 ( 1.206 1.688 6.727) 7.040 3.495 ( -8.528 5.765 -0.683) 10.316 3.552 ( -1.950 -1.035 -1.426) 2.629 3.686 ( 2.047 1.437 -3.962) 4.686 4.201 ( 1.915 -3.687 -1.206) 4.326======================= Grid point 389 (137/231) =======================q-point: ( 0.62 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.260 ( 3.533 4.717 -3.441) 6.824 1.534 ( 3.886 10.426 -3.307) 11.607 2.097 ( 3.196 5.255 -1.721) 6.387 2.495 ( -3.395 -3.380 7.002) 8.484 2.730 ( -3.309 -6.383 -3.874) 8.167 2.946 ( 4.937 2.314 -6.814) 8.727 3.095 ( -9.514 1.204 6.260) 11.452 3.294 ( -0.180 -1.437 1.464) 2.059 3.421 ( -5.733 3.879 1.604) 7.106 3.588 ( 3.643 1.344 1.135) 4.046 3.773 ( 5.207 2.112 -3.496) 6.618 4.202 ( 2.375 -3.469 1.408) 4.433======================= Grid point 390 (138/231) =======================q-point: (-0.31 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.326 ( 2.215 1.768 -4.540) 5.352 1.642 ( 0.026 6.674 -3.122) 7.368 2.072 ( -4.344 -1.262 -6.476) 7.900 2.425 ( -4.206 -0.706 3.590) 5.574 2.726 ( 5.315 -0.905 2.117) 5.793 2.929 ( -7.997 0.136 4.344) 9.102 3.079 ( 3.237 7.545 -5.254) 9.747 3.269 ( -2.049 -1.653 1.296) 2.934 3.369 ( -4.909 2.070 1.814) 5.628 3.654 ( 2.389 0.272 2.407) 3.402 3.834 ( 2.280 -1.085 -3.151) 4.038 4.239 ( 4.746 -2.094 3.106) 6.046======================= Grid point 391 (139/231) =======================q-point: (-0.23 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.362 ( 3.053 -0.570 -2.289) 3.858 1.638 ( -5.308 1.630 -0.321) 5.562 1.976 ( -0.993 -3.634 -3.194) 4.939 2.373 ( -5.106 5.529 -1.347) 7.645 2.717 ( -5.628 -0.448 1.146) 5.761 2.938 ( 7.135 -1.103 0.729) 7.256 3.136 ( -6.550 -2.101 -2.254) 7.238 3.221 ( -1.384 8.821 0.317) 8.934 3.312 ( -3.033 1.259 0.817) 3.384 3.691 ( 1.036 -0.488 2.317) 2.584 3.829 ( 0.685 -2.166 -1.402) 2.670 4.332 ( 6.979 -2.078 3.542) 8.097======================= Grid point 392 (140/231) =======================q-point: (-0.15 0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.383 ( 0.362 -3.868 1.507) 4.167 1.479 ( -11.062 -5.146 2.792) 12.516 1.965 ( 2.192 -1.874 0.605) 2.947 2.341 ( -6.578 8.817 -1.633) 11.121 2.643 ( -1.709 -0.100 -5.585) 5.841 2.898 ( -12.559 -3.002 -2.136) 13.088 3.036 ( 4.643 -2.287 -1.099) 5.292 3.234 ( -2.245 -1.583 5.032) 5.733 3.397 ( 3.737 12.443 -2.521) 13.235 3.676 ( -2.518 -1.607 0.266) 2.999 3.824 ( 1.255 -1.403 0.097) 1.885 4.447 ( 8.009 -2.820 3.124) 9.047======================= Grid point 398 (141/231) =======================q-point: ( 0.31 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.859 ( 0.000 18.468 1.783) 18.554 0.921 ( -0.000 10.991 6.414) 12.726 1.318 ( 0.000 17.536 4.188) 18.029 2.191 ( 0.000 -2.214 -4.548) 5.058 2.547 ( 0.000 2.995 -6.444) 7.106 2.972 ( -0.000 -0.839 10.475) 10.509 3.027 ( 0.000 0.242 -0.888) 0.921 3.189 ( -0.000 1.217 2.236) 2.545 3.222 ( 0.000 8.802 -8.184) 12.019 3.615 ( 0.000 1.585 -1.786) 2.388 4.203 ( -0.000 -13.126 3.139) 13.496 4.686 ( 0.000 -2.701 -5.437) 6.071======================= Grid point 399 (142/231) =======================q-point: ( 0.38 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( -0.764 14.347 -2.775) 14.633 1.048 ( -1.528 13.721 7.721) 15.818 1.483 ( 1.077 14.708 -6.023) 15.930 2.272 ( 10.379 -0.609 -2.792) 10.765 2.608 ( 4.658 5.404 1.118) 7.221 2.858 ( -8.221 -2.070 8.097) 11.724 3.099 ( 4.273 -2.917 -2.061) 5.569 3.235 ( 1.249 4.150 -0.751) 4.399 3.343 ( 5.496 5.975 -0.467) 8.132 3.645 ( 3.306 -0.579 -0.241) 3.365 4.049 ( -3.427 -13.155 1.674) 13.697 4.556 ( -9.425 -2.264 -6.761) 11.818======================= Grid point 400 (143/231) =======================q-point: ( 0.46 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.110 ( -0.051 9.700 -3.624) 10.355 1.194 ( 0.241 15.982 7.019) 17.457 1.654 ( 5.051 14.410 -6.147) 16.460 2.417 ( 10.442 -2.726 -8.645) 13.827 2.716 ( -5.519 -3.104 8.353) 10.482 2.848 ( 9.378 7.815 8.376) 14.805 3.103 ( 1.887 -5.482 -2.127) 6.176 3.291 ( 0.338 4.402 0.313) 4.426 3.465 ( 3.226 3.848 -0.928) 5.107 3.701 ( 3.103 -1.007 -0.156) 3.266 3.860 ( -5.079 -10.556 1.176) 11.774 4.321 ( -11.823 -1.774 -7.127) 13.919======================= Grid point 401 (144/231) =======================q-point: ( 0.54 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.201 ( 0.822 9.062 0.386) 9.108 1.399 ( 2.855 15.764 3.850) 16.476 1.880 ( 6.871 12.649 -2.282) 14.575 2.537 ( 9.418 -2.300 -8.642) 12.988 2.622 ( -2.074 -4.695 5.803) 7.747 2.980 ( -2.240 -7.165 -2.306) 7.854 3.148 ( 6.901 4.976 6.380) 10.634 3.340 ( -0.468 4.586 4.252) 6.271 3.517 ( 0.377 0.394 -3.313) 3.358 3.681 ( -2.213 -0.802 -3.494) 4.213 3.714 ( -5.980 -0.734 1.152) 6.134 4.141 ( -3.018 -3.814 -3.027) 5.729======================= Grid point 402 (145/231) =======================q-point: ( 0.62 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.301 ( -0.012 8.301 1.257) 8.395 1.598 ( 2.066 13.540 1.791) 13.813 2.091 ( 5.185 7.927 0.310) 9.477 2.527 ( -2.679 -2.729 2.476) 4.555 2.677 ( 4.840 -3.667 -5.571) 8.240 2.831 ( 1.125 -5.562 -5.713) 8.052 3.273 ( -0.720 5.387 5.143) 7.483 3.318 ( -6.854 -1.002 1.753) 7.145 3.530 ( 3.895 0.589 0.345) 3.954 3.597 ( -8.153 4.127 -0.054) 9.138 3.711 ( 3.209 2.660 -2.925) 5.092 4.105 ( 3.339 -5.835 0.894) 6.782======================= Grid point 403 (146/231) =======================q-point: ( 0.69 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.354 ( -2.069 5.560 -0.414) 5.947 1.725 ( -0.977 9.296 0.734) 9.376 2.135 ( -4.760 -0.718 -2.426) 5.390 2.477 ( -1.619 0.717 -0.679) 1.896 2.634 ( 2.781 -2.166 -0.933) 3.646 2.967 ( 10.522 3.874 -3.695) 11.806 3.145 ( -10.317 -0.662 0.704) 10.362 3.323 ( -1.574 4.238 3.163) 5.518 3.502 ( -6.869 3.243 1.591) 7.761 3.614 ( 3.221 0.203 1.503) 3.560 3.770 ( 2.612 -0.378 -2.818) 3.861 4.127 ( 5.093 -5.220 2.253) 7.633======================= Grid point 404 (147/231) =======================q-point: (-0.23 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.347 ( -2.023 2.199 -1.485) 3.337 1.753 ( -4.276 4.649 1.936) 6.607 1.990 ( -5.798 -4.495 -1.204) 7.435 2.481 ( -1.766 7.540 -5.462) 9.477 2.715 ( 5.999 -1.325 1.032) 6.229 2.956 ( -9.231 -0.326 0.366) 9.244 3.157 ( 4.344 2.870 -1.537) 5.428 3.337 ( -2.403 7.527 0.433) 7.913 3.417 ( -6.773 0.906 3.066) 7.489 3.661 ( 2.310 -0.886 1.994) 3.177 3.778 ( 1.497 -2.013 -2.618) 3.626 4.184 ( 6.718 -5.495 2.401) 9.005======================= Grid point 405 (148/231) =======================q-point: (-0.15 0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.339 ( 0.290 -0.716 -0.591) 0.973 1.641 ( -11.294 -3.302 4.504) 12.600 1.925 ( 1.253 -0.199 1.124) 1.695 2.517 ( -3.203 11.359 -7.396) 13.928 2.699 ( -6.475 -1.932 -1.348) 6.890 2.909 ( 5.734 -1.841 -1.225) 6.146 3.094 ( -10.833 -0.029 1.542) 10.942 3.311 ( -5.923 -1.753 6.070) 8.660 3.452 ( 3.219 11.087 -3.765) 12.143 3.684 ( 0.330 -0.966 0.910) 1.367 3.781 ( 1.529 -1.202 -1.520) 2.468 4.260 ( 8.675 -6.787 1.618) 11.132======================= Grid point 412 (149/231) =======================q-point: ( 0.38 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.136 ( 0.000 9.406 -2.147) 9.648 1.174 ( 0.000 12.363 -3.001) 12.722 1.623 ( 0.000 15.247 -7.976) 17.207 2.190 ( -0.000 2.863 3.314) 4.379 2.629 ( -0.000 7.335 4.431) 8.569 2.959 ( -0.000 -8.368 12.278) 14.858 2.999 ( 0.000 -0.863 -4.515) 4.596 3.245 ( -0.000 2.239 2.959) 3.711 3.372 ( 0.000 10.466 -6.362) 12.248 3.597 ( -0.000 -3.769 1.734) 4.149 3.954 ( -0.000 -11.619 -0.630) 11.636 4.589 ( 0.000 -3.158 -7.253) 7.911======================= Grid point 413 (150/231) =======================q-point: ( 0.46 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.174 ( -1.183 6.670 -6.603) 9.460 1.318 ( 4.397 10.503 -0.561) 11.400 1.745 ( 0.775 15.494 -6.747) 16.917 2.269 ( 3.120 2.480 1.101) 4.135 2.797 ( 0.195 3.477 9.155) 9.795 2.819 ( 0.177 -1.156 8.248) 8.330 3.017 ( 2.408 -3.909 -2.828) 5.392 3.303 ( 2.347 2.055 2.525) 4.013 3.471 ( 1.806 8.400 -4.304) 9.610 3.587 ( 4.592 -6.864 2.538) 8.640 3.830 ( -2.826 -7.532 -2.414) 8.399 4.462 ( -8.167 -2.610 -7.358) 11.298======================= Grid point 414 (151/231) =======================q-point: ( 0.54 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.234 ( 3.093 6.027 -2.585) 7.251 1.519 ( 4.976 12.959 2.590) 14.121 1.908 ( 3.713 12.420 -3.157) 13.342 2.346 ( 5.236 0.898 -3.297) 6.253 2.658 ( -4.824 -6.038 6.192) 9.903 2.947 ( -1.748 -5.386 -2.496) 6.188 3.098 ( 8.675 8.037 7.466) 13.986 3.365 ( 2.246 1.535 2.223) 3.513 3.528 ( -0.787 2.479 -2.619) 3.691 3.645 ( 7.383 -4.812 1.558) 8.949 3.710 ( -3.554 -2.414 -3.182) 5.347 4.249 ( -11.126 -1.443 -5.751) 12.607======================= Grid point 415 (152/231) =======================q-point: ( 0.62 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.359 ( 3.452 6.611 1.130) 7.543 1.729 ( 2.013 14.009 4.820) 14.951 2.072 ( 5.098 5.540 1.067) 7.604 2.464 ( 10.245 -0.680 -5.371) 11.588 2.573 ( -3.321 0.062 0.953) 3.456 2.801 ( -4.925 -7.669 -3.534) 9.775 3.285 ( 2.801 2.939 3.711) 5.500 3.446 ( 4.147 2.456 2.621) 5.486 3.472 ( -4.424 -0.185 -0.615) 4.470 3.680 ( 0.220 1.929 -2.132) 2.883 3.708 ( 2.411 -0.874 -0.341) 2.588 4.061 ( -6.187 -2.416 -2.023) 6.943======================= Grid point 416 (153/231) =======================q-point: ( 0.69 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.450 ( -0.769 5.324 1.651) 5.627 1.864 ( -2.460 10.634 4.578) 11.835 2.161 ( 0.773 -1.997 2.009) 2.936 2.510 ( -3.460 -0.048 -5.448) 6.454 2.571 ( 3.982 -1.407 -2.998) 5.179 2.786 ( 10.029 4.171 -2.353) 11.114 3.259 ( -4.654 -3.583 -0.881) 5.939 3.427 ( -3.379 5.555 4.601) 7.965 3.562 ( 4.333 1.584 0.551) 4.647 3.646 ( -5.749 0.551 0.563) 5.803 3.735 ( 1.212 1.232 -2.556) 3.085 4.001 ( 2.807 -4.835 1.091) 5.697======================= Grid point 417 (154/231) =======================q-point: (-0.23 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.442 ( -4.747 2.624 1.011) 5.517 1.891 ( -4.881 6.192 4.005) 8.843 2.050 ( -6.764 -6.400 0.362) 9.319 2.527 ( 4.073 3.418 -2.264) 5.779 2.621 ( 2.181 4.139 -5.567) 7.271 3.036 ( 9.713 3.233 -2.255) 10.482 3.117 ( -6.278 0.097 -0.011) 6.279 3.443 ( -2.738 3.235 3.709) 5.632 3.536 ( -5.574 -1.133 2.153) 6.081 3.626 ( 1.475 -0.226 1.376) 2.029 3.748 ( 0.280 1.870 -3.618) 4.082 4.028 ( 5.299 -6.155 1.652) 8.289======================= Grid point 418 (155/231) =======================q-point: (-0.15 0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.380 ( -4.240 0.749 1.581) 4.586 1.814 ( -10.460 -2.644 4.988) 11.886 1.931 ( -1.118 0.914 1.759) 2.276 2.630 ( 0.391 9.902 -6.817) 12.028 2.691 ( 5.105 -0.087 -2.182) 5.552 2.905 ( -9.065 -3.014 -2.948) 9.997 3.225 ( -0.755 3.705 1.278) 3.991 3.395 ( -2.987 -5.532 4.981) 8.021 3.482 ( -1.471 5.560 -1.810) 6.029 3.653 ( 2.744 -1.720 2.426) 4.047 3.768 ( -0.162 3.685 -2.922) 4.706 4.062 ( 6.338 -7.228 0.737) 9.641======================= Grid point 426 (156/231) =======================q-point: ( 0.46 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.264 ( 0.000 1.865 -9.594) 9.773 1.264 ( 0.000 6.843 -6.091) 9.162 1.853 ( 0.000 12.739 -5.783) 13.990 2.340 ( -0.000 7.946 8.898) 11.930 2.805 ( -0.000 -12.780 10.905) 16.800 2.882 ( -0.000 11.724 9.657) 15.190 2.941 ( 0.000 -1.599 -6.415) 6.612 3.303 ( -0.000 2.077 1.941) 2.842 3.467 ( -0.000 -8.886 2.416) 9.209 3.535 ( 0.000 7.714 -3.736) 8.571 3.789 ( 0.000 -3.957 -4.161) 5.742 4.478 ( 0.000 -3.216 -7.337) 8.011======================= Grid point 427 (157/231) =======================q-point: ( 0.54 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.224 ( 1.277 2.625 -4.687) 5.521 1.437 ( 11.438 5.019 -6.450) 14.057 1.956 ( 1.480 7.723 -1.898) 8.090 2.410 ( -4.089 7.644 7.933) 11.751 2.689 ( -2.959 -6.478 6.439) 9.601 2.905 ( -0.295 -4.499 -5.378) 7.017 3.084 ( 5.956 10.985 7.589) 14.620 3.333 ( 1.043 -2.067 1.314) 2.662 3.440 ( 6.252 -6.987 3.750) 10.098 3.597 ( -0.037 6.504 -3.895) 7.581 3.728 ( -1.984 -1.568 -4.355) 5.036 4.369 ( -6.573 -2.335 -6.257) 9.370======================= Grid point 428 (158/231) =======================q-point: ( 0.62 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.322 ( 6.411 3.379 0.135) 7.248 1.696 ( 13.853 5.916 -4.039) 15.595 2.040 ( 3.471 0.917 3.357) 4.915 2.414 ( -3.370 3.367 5.263) 7.098 2.659 ( -2.527 6.114 0.696) 6.652 2.794 ( -3.705 -6.544 -4.549) 8.789 3.278 ( 1.634 1.417 3.591) 4.193 3.337 ( 7.391 -1.294 0.405) 7.515 3.523 ( 4.128 -0.769 3.051) 5.191 3.616 ( 0.469 0.294 -3.026) 3.077 3.698 ( -0.465 2.397 -1.978) 3.143 4.195 ( -9.547 -0.717 -4.123) 10.424======================= Grid point 429 (159/231) =======================q-point: ( 0.69 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.457 ( 4.855 2.184 1.017) 5.419 1.935 ( 7.629 4.421 -2.034) 9.049 2.119 ( 3.087 -1.136 5.673) 6.557 2.433 ( 3.267 0.451 1.349) 3.563 2.581 ( -5.819 -3.375 -3.250) 7.471 2.780 ( 0.553 10.972 -1.626) 11.106 3.245 ( 0.052 -6.206 0.442) 6.222 3.490 ( 5.425 2.082 -1.503) 6.002 3.544 ( -1.990 4.322 2.431) 5.343 3.658 ( 5.248 -3.405 -1.150) 6.361 3.702 ( -0.979 0.085 0.810) 1.274 4.031 ( -7.817 0.475 -1.816) 8.039======================= Grid point 430 (160/231) =======================q-point: ( 0.77 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.507 ( -0.437 -0.302 0.471) 0.710 2.023 ( -0.228 2.531 1.596) 3.001 2.075 ( -4.432 -6.176 -0.331) 7.609 2.458 ( 1.012 0.161 -0.946) 1.394 2.621 ( 6.377 5.520 -0.342) 8.441 2.935 ( 5.679 10.452 -0.899) 11.929 3.175 ( -2.299 -4.755 0.048) 5.282 3.507 ( -1.922 -0.047 0.610) 2.017 3.587 ( 0.053 0.166 0.115) 0.209 3.614 ( -2.908 -3.575 0.350) 4.621 3.753 ( 3.804 3.043 -0.508) 4.897 3.942 ( -1.976 -1.887 0.055) 2.733======================= Grid point 431 (161/231) =======================q-point: (-0.15 0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.459 ( -3.588 -1.420 1.109) 4.015 1.920 ( -5.653 -6.748 1.196) 8.884 2.017 ( -3.987 3.785 3.301) 6.413 2.528 ( 6.806 -0.180 -1.508) 6.974 2.736 ( -0.036 7.343 -4.141) 8.430 3.033 ( -7.676 0.786 -2.580) 8.136 3.168 ( 8.807 1.497 0.275) 8.937 3.418 ( -5.363 -4.676 2.878) 7.675 3.568 ( -0.832 1.542 0.920) 1.979 3.577 ( 0.857 -4.225 0.677) 4.363 3.827 ( -1.474 5.900 -2.656) 6.636 3.921 ( 4.029 -4.387 1.279) 6.092======================= Grid point 440 (162/231) =======================q-point: ( 0.54 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.202 ( 0.000 -1.291 -6.285) 6.417 1.349 ( 0.000 5.328 -3.251) 6.241 1.986 ( -0.000 0.562 1.565) 1.663 2.576 ( -0.000 9.397 9.339) 13.249 2.666 ( -0.000 -3.268 4.381) 5.466 2.848 ( 0.000 -3.465 -7.803) 8.538 3.151 ( -0.000 6.082 4.256) 7.423 3.304 ( -0.000 -6.238 5.475) 8.300 3.346 ( -0.000 1.313 0.610) 1.447 3.644 ( 0.000 4.208 -3.530) 5.492 3.721 ( 0.000 0.258 -3.958) 3.966 4.381 ( 0.000 -2.278 -5.658) 6.100======================= Grid point 441 (163/231) =======================q-point: ( 0.62 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.229 ( 5.574 0.231 -0.994) 5.667 1.494 ( 11.242 4.352 -1.911) 12.205 1.987 ( 1.986 -4.657 5.114) 7.196 2.575 ( -6.785 5.131 3.738) 9.292 2.757 ( -0.287 6.195 2.180) 6.574 2.766 ( 0.001 -2.527 -4.935) 5.544 3.175 ( 4.143 -9.109 0.332) 10.012 3.305 ( 0.402 4.234 2.177) 4.777 3.424 ( 5.599 0.435 1.549) 5.825 3.645 ( -1.438 1.445 -2.604) 3.307 3.727 ( -0.424 2.922 -1.223) 3.196 4.302 ( -5.248 -0.772 -4.233) 6.786======================= Grid point 442 (164/231) =======================q-point: ( 0.69 0.54 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.351 ( 7.809 -0.377 0.212) 7.821 1.752 ( 13.561 2.951 -2.668) 14.133 2.023 ( 5.666 -4.393 7.511) 10.383 2.505 ( -5.639 0.841 -0.791) 5.756 2.633 ( -5.318 -1.308 -1.703) 5.736 2.903 ( 0.469 12.847 2.043) 13.017 3.142 ( 3.070 -9.749 0.693) 10.244 3.392 ( 6.229 0.992 -2.996) 6.983 3.518 ( 5.941 -1.555 -0.014) 6.142 3.626 ( -2.379 2.205 0.178) 3.249 3.734 ( -1.510 1.041 0.614) 1.934 4.176 ( -8.139 1.091 -2.541) 8.596======================= Grid point 443 (165/231) =======================q-point: (-0.23 -0.46 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.451 ( 4.928 -2.505 -0.697) 5.572 1.929 ( 7.994 -0.783 -3.943) 8.948 2.055 ( -0.366 -7.822 -0.543) 7.850 2.503 ( 4.167 4.028 2.782) 6.429 2.574 ( -2.375 3.725 4.288) 6.156 3.017 ( -0.888 7.365 1.693) 7.609 3.116 ( 2.802 -3.394 0.243) 4.408 3.481 ( 4.233 -1.208 -4.213) 6.093 3.554 ( 0.852 -4.686 -1.689) 5.054 3.636 ( 0.144 2.056 -0.651) 2.161 3.713 ( 0.567 0.771 3.544) 3.671 4.042 ( -8.257 1.248 -1.268) 8.447======================= Grid point 454 (166/231) =======================q-point: ( 0.62 0.62 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.183 ( -0.000 1.451 2.297) 2.717 1.438 ( -0.000 4.148 1.941) 4.580 1.931 ( -0.000 -5.631 5.969) 8.206 2.682 ( 0.000 -5.848 -8.129) 10.014 2.742 ( 0.000 7.973 -1.586) 8.129 2.819 ( -0.000 7.159 6.958) 9.983 3.042 ( -0.000 -10.091 -0.031) 10.091 3.353 ( 0.000 -0.073 -0.562) 0.566 3.358 ( 0.000 -0.028 -0.743) 0.743 3.671 ( 0.000 2.628 -0.700) 2.720 3.759 ( 0.000 2.719 0.700) 2.807 4.332 ( 0.000 0.615 -3.543) 3.596======================= Grid point 455 (167/231) =======================q-point: (-0.31 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.250 ( 3.703 1.847 3.009) 5.116 1.580 ( 10.010 3.528 2.884) 10.998 1.932 ( 2.934 -3.143 6.672) 7.938 2.541 ( -4.414 -7.321 -7.239) 11.202 2.752 ( -4.926 6.147 -0.507) 7.893 2.970 ( 4.810 -2.966 3.657) 6.731 2.992 ( 3.700 3.126 0.221) 4.849 3.310 ( 0.994 -3.182 -2.943) 4.447 3.406 ( 4.689 -2.396 -1.762) 5.552 3.685 ( -1.420 2.580 -0.185) 2.951 3.775 ( -1.386 1.540 2.223) 3.039 4.297 ( -4.784 2.495 -2.511) 5.951======================= Grid point 456 (168/231) =======================q-point: (-0.23 -0.38 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.337 ( 4.626 -0.685 0.659) 4.723 1.773 ( 8.519 -0.098 -2.211) 8.802 1.973 ( 1.667 -4.964 2.495) 5.801 2.444 ( 3.279 -1.188 2.102) 4.072 2.720 ( -5.189 5.248 0.067) 7.381 2.950 ( 3.121 -9.351 1.654) 9.996 3.145 ( 1.699 8.078 1.027) 8.318 3.346 ( 7.741 -1.599 -1.735) 8.093 3.449 ( 4.483 -4.513 -3.358) 7.193 3.673 ( -1.960 1.769 -0.408) 2.672 3.754 ( -2.596 0.562 2.244) 3.477 4.203 ( -8.539 2.766 -1.540) 9.107======================= Grid point 468 (169/231) =======================q-point: (-0.31 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.289 ( -0.000 6.003 5.487) 8.133 1.525 ( -0.000 1.746 5.537) 5.806 1.913 ( -0.000 0.144 6.160) 6.162 2.475 ( 0.000 -8.815 -8.787) 12.447 2.784 ( -0.000 -7.615 -1.549) 7.771 2.967 ( 0.000 8.453 -2.943) 8.951 2.982 ( -0.000 4.764 5.789) 7.498 3.242 ( -0.000 -9.039 -2.087) 9.277 3.334 ( 0.000 -1.531 -1.882) 2.426 3.714 ( 0.000 1.269 -1.098) 1.678 3.814 ( -0.000 1.338 3.189) 3.459 4.365 ( 0.000 4.423 -2.264) 4.969======================= Grid point 469 (170/231) =======================q-point: (-0.23 -0.31 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.334 ( -1.700 3.737 3.489) 5.388 1.628 ( 7.105 -1.644 1.638) 7.474 1.945 ( -0.189 0.071 3.427) 3.433 2.375 ( 2.213 -4.496 -2.032) 5.407 2.729 ( 2.521 -7.388 -1.025) 7.874 2.939 ( -4.977 5.071 0.712) 7.141 3.129 ( 2.101 -6.121 -1.022) 6.551 3.211 ( 8.836 4.242 1.896) 9.983 3.332 ( 2.506 -3.292 -2.929) 5.069 3.707 ( -0.979 0.100 -1.068) 1.452 3.812 ( -2.249 0.499 2.221) 3.200 4.359 ( -5.575 4.926 -2.046) 7.715======================= Grid point 482 (171/231) =======================q-point: (-0.23 -0.23 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.419 ( 0.000 3.231 0.234) 3.240 1.536 ( -0.000 -4.985 3.389) 6.028 1.984 ( -0.000 2.447 3.409) 4.196 2.273 ( 0.000 -6.003 -4.047) 7.240 2.643 ( -0.000 -3.972 1.449) 4.228 2.996 ( -0.000 -13.241 0.443) 13.248 3.071 ( -0.000 1.331 3.027) 3.307 3.174 ( 0.000 11.344 -0.983) 11.386 3.281 ( 0.000 -2.333 -1.973) 3.055 3.703 ( 0.000 -1.706 -0.749) 1.863 3.839 ( -0.000 0.065 0.907) 0.909 4.456 ( 0.000 5.894 -2.727) 6.494======================= Grid point 553 (172/231) =======================q-point: ( 0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.526 ( -0.000 0.000 16.429) 16.429 0.526 ( -0.000 0.000 16.429) 16.429 0.789 ( -0.000 0.000 25.211) 25.211 2.376 ( 0.000 -0.000 -10.291) 10.291 2.376 ( 0.000 -0.000 -10.291) 10.291 2.923 ( -0.000 0.000 5.662) 5.662 2.923 ( -0.000 0.000 5.662) 5.662 3.127 ( 0.000 -0.000 -12.996) 12.996 3.217 ( -0.000 0.000 0.071) 0.071 3.217 ( 0.000 -0.000 0.071) 0.071 4.456 ( -0.000 0.000 7.469) 7.469 4.832 ( 0.000 -0.000 -2.760) 2.760======================= Grid point 554 (173/231) =======================q-point: ( 0.31 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.518 ( 0.542 0.313 14.494) 14.507 0.632 ( 1.655 0.955 17.899) 18.000 1.048 ( 12.523 7.230 9.788) 17.462 2.313 ( 2.201 1.271 -5.567) 6.120 2.447 ( 4.782 2.761 -10.710) 12.049 2.847 ( -4.481 -2.587 6.239) 8.106 3.048 ( 2.844 1.642 -9.887) 10.418 3.165 ( 8.126 4.692 4.796) 10.538 3.254 ( 1.515 0.875 0.490) 1.817 3.449 ( 13.701 7.910 -10.486) 18.980 4.420 ( -5.399 -3.117 6.011) 8.661 4.701 ( -9.508 -5.489 -2.270) 11.211======================= Grid point 555 (174/231) =======================q-point: ( 0.38 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.643 ( 6.983 4.032 8.569) 11.766 0.750 ( 4.250 2.454 11.606) 12.601 1.305 ( 9.973 5.758 -5.706) 12.852 2.468 ( 10.971 6.334 5.580) 13.843 2.524 ( 5.069 2.926 -10.464) 11.989 2.767 ( -4.280 -2.471 6.638) 8.276 3.087 ( 4.022 2.322 -10.739) 11.700 3.286 ( 1.090 0.629 0.651) 1.417 3.356 ( 5.762 3.327 6.007) 8.964 3.653 ( 7.026 4.056 -5.339) 9.712 4.240 ( -12.176 -7.030 4.378) 14.726 4.455 ( -9.939 -5.738 -4.940) 12.494======================= Grid point 556 (175/231) =======================q-point: ( 0.46 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.867 ( 10.741 6.201 3.159) 12.798 0.885 ( 5.691 3.286 3.119) 7.274 1.509 ( 10.579 6.108 -6.083) 13.646 2.607 ( 4.557 2.631 -7.857) 9.457 2.704 ( -2.584 -1.492 5.329) 6.107 2.781 ( 13.027 7.521 9.737) 17.919 3.157 ( 4.357 2.516 -7.034) 8.648 3.308 ( 0.765 0.441 0.683) 1.117 3.446 ( 1.586 0.916 0.863) 2.025 3.724 ( -1.074 -0.620 0.299) 1.275 3.912 ( -16.181 -9.342 0.029) 18.685 4.275 ( -4.159 -2.401 -3.813) 6.133======================= Grid point 557 (176/231) =======================q-point: ( 0.54 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.028 ( 6.618 3.821 -1.200) 7.735 1.124 ( 11.242 6.491 -0.636) 12.997 1.751 ( 11.605 6.700 -1.072) 13.443 2.630 ( -2.410 -1.392 7.524) 8.022 2.733 ( 5.302 3.061 -8.184) 10.221 3.025 ( 3.267 1.886 3.877) 5.409 3.224 ( 1.645 0.950 0.462) 1.955 3.325 ( 0.509 0.294 0.844) 1.029 3.403 ( -6.121 -3.534 -4.344) 8.296 3.581 ( -5.421 -3.130 3.184) 7.023 3.680 ( -3.362 -1.941 -3.906) 5.507 4.235 ( 0.115 0.066 0.006) 0.132======================= Grid point 558 (177/231) =======================q-point: ( 0.62 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.166 ( 6.046 3.491 -3.711) 7.906 1.352 ( 9.250 5.341 -3.401) 11.210 1.992 ( 8.505 4.911 0.344) 9.827 2.586 ( -3.826 -2.209 9.415) 10.400 2.840 ( 6.151 3.551 -8.038) 10.726 2.863 ( -11.371 -6.565 -6.686) 14.735 3.156 ( -6.312 -3.644 4.596) 8.616 3.335 ( 0.060 0.035 1.257) 1.259 3.365 ( -1.179 -0.680 2.933) 3.234 3.560 ( 2.728 1.575 0.473) 3.186 3.706 ( 5.194 2.999 -3.476) 6.932 4.243 ( 0.066 0.038 2.021) 2.022======================= Grid point 559 (178/231) =======================q-point: ( 0.69 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.268 ( 4.301 2.483 -5.784) 7.624 1.510 ( 5.872 3.390 -5.264) 8.584 2.059 ( -1.781 -1.028 -6.708) 7.016 2.511 ( -5.535 -3.196 9.209) 11.209 2.730 ( 2.072 1.196 -0.305) 2.412 2.949 ( 5.319 3.071 -6.320) 8.812 2.992 ( -8.687 -5.015 5.315) 11.352 3.329 ( -2.359 -1.362 0.939) 2.881 3.334 ( -0.680 -0.393 1.795) 1.960 3.642 ( 2.998 1.731 2.218) 4.111 3.810 ( 3.873 2.236 -3.872) 5.915 4.262 ( 1.411 0.814 3.266) 3.650======================= Grid point 560 (179/231) =======================q-point: (-0.23 0.23 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.338 ( 3.995 2.306 -4.697) 6.583 1.578 ( 1.577 0.910 -5.625) 5.912 1.983 ( -0.801 -0.462 -8.413) 8.464 2.396 ( -6.779 -3.914 7.657) 10.950 2.760 ( -5.678 -3.278 3.250) 7.317 2.939 ( 6.958 4.017 2.998) 8.576 3.032 ( 3.400 1.963 -4.606) 6.053 3.234 ( -6.784 -3.917 -0.501) 7.850 3.315 ( -1.489 -0.860 2.135) 2.742 3.697 ( 1.247 0.720 2.325) 2.735 3.843 ( 0.510 0.294 -2.849) 2.909 4.338 ( 4.176 2.411 3.404) 5.903======================= Grid point 567 (180/231) =======================q-point: ( 0.31 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.600 ( -0.000 6.761 12.848) 14.518 0.760 ( -0.000 8.162 10.744) 13.493 1.063 ( -0.000 10.939 14.145) 17.882 2.230 ( 0.000 -3.564 -7.254) 8.083 2.434 ( 0.000 6.227 -8.860) 10.830 2.960 ( -0.000 2.784 2.710) 3.885 3.012 ( -0.000 1.673 2.088) 2.676 3.072 ( 0.000 3.626 -6.598) 7.529 3.188 ( -0.000 -0.652 0.907) 1.117 3.464 ( 0.000 13.670 -6.169) 14.998 4.432 ( -0.000 -7.711 6.049) 9.800 4.741 ( 0.000 -4.809 -3.705) 6.071======================= Grid point 568 (181/231) =======================q-point: ( 0.38 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.720 ( -0.498 12.189 6.467) 13.807 0.853 ( -2.044 9.181 13.159) 16.175 1.234 ( 4.033 9.348 -2.107) 10.397 2.282 ( 10.406 -1.214 -2.745) 10.830 2.495 ( 3.228 6.382 -4.112) 8.250 2.881 ( -7.509 1.009 6.386) 9.909 3.050 ( 1.590 5.812 -10.436) 12.050 3.192 ( 5.733 -3.237 -1.668) 6.792 3.288 ( 8.591 3.331 6.552) 11.306 3.585 ( 4.072 7.024 -4.926) 9.496 4.311 ( -4.949 -11.365 4.653) 13.240 4.587 ( -10.358 -3.625 -5.021) 12.068======================= Grid point 569 (182/231) =======================q-point: ( 0.46 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.874 ( 2.990 12.699 0.905) 13.078 0.946 ( -2.606 10.529 11.000) 15.449 1.400 ( 7.953 9.264 -7.237) 14.193 2.440 ( 10.367 -2.190 -8.776) 13.758 2.689 ( 9.496 8.225 8.029) 14.910 2.794 ( -5.092 0.345 7.121) 8.761 3.117 ( 2.701 6.173 -9.104) 11.326 3.229 ( 3.837 -3.960 -1.619) 5.747 3.435 ( 3.368 1.531 3.846) 5.336 3.697 ( 3.937 1.839 -1.394) 4.564 4.082 ( -10.816 -10.615 2.975) 15.444 4.343 ( -10.386 -3.255 -5.277) 12.096======================= Grid point 570 (183/231) =======================q-point: ( 0.54 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.023 ( 1.851 8.449 1.321) 8.750 1.103 ( 3.805 14.598 3.940) 15.592 1.640 ( 10.385 10.255 -2.544) 14.815 2.553 ( 9.338 -1.755 -9.996) 13.791 2.713 ( -3.536 -2.150 7.713) 8.753 2.986 ( 8.092 6.510 6.949) 12.496 3.175 ( 2.885 -2.644 -5.375) 6.649 3.251 ( 2.473 1.506 -0.461) 2.932 3.481 ( 0.044 2.268 -0.701) 2.375 3.695 ( -3.498 -1.825 -0.557) 3.985 3.774 ( -15.285 -4.533 -0.811) 15.964 4.209 ( -0.300 -3.647 -0.109) 3.661======================= Grid point 571 (184/231) =======================q-point: ( 0.62 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.141 ( 2.078 7.687 0.866) 8.010 1.325 ( 4.659 13.509 -0.233) 14.292 1.909 ( 9.459 9.158 0.566) 13.178 2.622 ( 0.274 -3.840 2.824) 4.775 2.703 ( 5.985 -1.120 -3.766) 7.159 2.958 ( -7.796 -8.000 -6.506) 12.927 3.203 ( 0.853 2.268 1.263) 2.733 3.326 ( -0.152 1.118 3.719) 3.886 3.489 ( -3.883 6.008 0.081) 7.154 3.545 ( -4.325 -1.500 -0.653) 4.624 3.657 ( 1.774 1.299 -1.815) 2.851 4.208 ( 2.599 -3.841 2.640) 5.337======================= Grid point 572 (185/231) =======================q-point: ( 0.69 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.235 ( 1.280 5.648 -1.876) 6.088 1.505 ( 2.455 11.547 -2.615) 12.091 2.073 ( 0.308 3.699 -3.427) 5.051 2.561 ( -2.125 -5.593 6.376) 8.744 2.697 ( -1.646 -4.405 -2.322) 5.244 2.878 ( 6.336 3.804 -7.335) 10.413 3.147 ( -10.027 -0.007 4.194) 10.869 3.306 ( 0.097 -1.282 1.009) 1.634 3.432 ( -5.084 3.911 0.745) 6.457 3.604 ( 3.983 1.429 2.053) 4.704 3.742 ( 4.855 2.296 -2.884) 6.096 4.224 ( 2.787 -3.559 3.295) 5.593======================= Grid point 573 (186/231) =======================q-point: (-0.23 0.31 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.284 ( 1.289 2.949 -4.171) 5.268 1.610 ( -0.727 8.855 -3.414) 9.519 2.002 ( -4.726 0.535 -7.849) 9.177 2.475 ( -4.478 -5.121 6.496) 9.407 2.743 ( 7.005 -0.800 1.428) 7.193 2.965 ( -9.145 -0.771 2.959) 9.642 3.028 ( 4.541 7.978 -5.424) 10.662 3.285 ( -2.914 -1.233 2.157) 3.830 3.388 ( -4.838 2.460 2.009) 5.788 3.675 ( 2.711 0.227 1.786) 3.254 3.803 ( 2.471 -0.637 -3.299) 4.171 4.269 ( 4.946 -2.340 3.141) 6.309======================= Grid point 581 (187/231) =======================q-point: ( 0.38 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.889 ( 0.000 14.762 4.566) 15.452 0.961 ( 0.000 8.070 1.936) 8.299 1.332 ( 0.000 12.095 -1.703) 12.214 2.167 ( 0.000 0.118 -0.450) 0.466 2.514 ( 0.000 5.971 -0.412) 5.985 3.007 ( 0.000 -1.228 -2.920) 3.168 3.038 ( 0.000 3.787 0.521) 3.822 3.171 ( 0.000 6.886 0.515) 6.905 3.215 ( -0.000 1.671 3.028) 3.459 3.600 ( 0.000 3.838 -1.568) 4.146 4.232 ( -0.000 -14.732 3.049) 15.044 4.627 ( 0.000 -3.570 -6.963) 7.825======================= Grid point 582 (188/231) =======================q-point: ( 0.46 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.980 ( -1.601 11.114 -2.767) 11.565 1.109 ( 2.466 10.605 4.828) 11.910 1.421 ( -0.037 13.801 -6.802) 15.386 2.246 ( 6.672 0.004 -2.039) 6.977 2.650 ( 7.078 8.476 7.180) 13.172 2.920 ( -6.698 -1.639 4.583) 8.280 3.075 ( 2.163 -0.822 -3.070) 3.845 3.197 ( -0.030 7.265 -5.346) 9.020 3.371 ( 7.238 1.628 4.875) 8.877 3.646 ( 3.032 0.931 0.541) 3.218 4.065 ( -2.909 -14.892 1.766) 15.276 4.485 ( -9.385 -2.728 -7.967) 12.609======================= Grid point 583 (189/231) =======================q-point: ( 0.54 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.073 ( 2.168 9.201 -3.401) 10.046 1.263 ( 0.417 14.022 6.632) 15.517 1.605 ( 6.286 15.047 -4.218) 16.844 2.341 ( 7.762 -1.717 -6.940) 10.553 2.790 ( -5.686 -3.534 7.101) 9.760 2.930 ( 9.096 7.490 8.448) 14.499 3.076 ( 2.236 -4.025 -3.394) 5.719 3.269 ( 1.171 7.961 -4.168) 9.062 3.472 ( 2.468 0.843 1.717) 3.122 3.698 ( 1.268 -1.067 -0.595) 1.760 3.878 ( -3.992 -11.659 2.488) 12.572 4.256 ( -10.328 -1.809 -6.292) 12.228======================= Grid point 584 (190/231) =======================q-point: ( 0.62 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.203 ( 2.548 9.115 0.099) 9.465 1.445 ( 0.773 16.310 5.522) 17.237 1.864 ( 8.232 12.890 -0.952) 15.324 2.450 ( 10.125 -1.630 -8.808) 13.519 2.683 ( -3.455 -5.856 6.102) 9.136 2.950 ( -3.879 -8.138 -3.751) 9.764 3.198 ( 5.595 6.204 3.566) 9.083 3.366 ( 1.653 6.414 1.462) 6.783 3.495 ( 0.234 -0.807 -1.311) 1.557 3.653 ( -1.795 -0.794 -2.026) 2.821 3.719 ( -8.163 -0.971 -0.169) 8.222 4.128 ( 0.050 -4.588 0.389) 4.604======================= Grid point 585 (191/231) =======================q-point: ( 0.69 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.313 ( -0.460 8.533 1.199) 8.629 1.620 ( -0.298 15.077 2.992) 15.374 2.086 ( 4.278 8.046 -1.272) 9.201 2.527 ( 0.598 -4.242 -3.581) 5.583 2.649 ( 4.673 -3.839 0.565) 6.074 2.782 ( -0.860 -4.585 -4.286) 6.335 3.306 ( 0.866 1.971 1.208) 2.468 3.330 ( -8.426 2.026 1.483) 8.792 3.540 ( 3.337 0.747 1.268) 3.647 3.593 ( -6.289 4.258 -0.578) 7.617 3.689 ( 3.053 2.595 -1.494) 4.276 4.123 ( 4.059 -6.369 2.848) 8.072======================= Grid point 586 (192/231) =======================q-point: ( 0.77 0.38 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.352 ( -3.581 6.280 -0.014) 7.229 1.734 ( -2.454 11.331 1.305) 11.667 2.091 ( -6.266 1.797 -6.393) 9.131 2.487 ( -0.259 -3.654 2.225) 4.286 2.628 ( 3.535 -2.817 -0.282) 4.529 2.931 ( 11.514 5.462 -3.615) 13.246 3.147 ( -10.362 -1.846 -0.222) 10.528 3.358 ( -2.384 4.886 3.990) 6.744 3.514 ( -5.683 3.808 0.869) 6.896 3.625 ( 3.418 -0.194 0.668) 3.488 3.746 ( 2.202 -0.416 -2.076) 3.055 4.151 ( 5.287 -5.718 2.696) 8.241======================= Grid point 595 (193/231) =======================q-point: ( 0.46 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.100 ( 0.000 7.562 -5.351) 9.264 1.137 ( 0.000 8.507 -4.760) 9.749 1.543 ( 0.000 14.631 -8.419) 16.880 2.239 ( -0.000 5.016 6.957) 8.577 2.693 ( -0.000 9.687 8.755) 13.057 2.951 ( 0.000 -1.591 -5.407) 5.636 3.063 ( -0.000 -5.587 8.580) 10.238 3.271 ( -0.000 1.952 2.524) 3.191 3.319 ( 0.000 9.345 -3.862) 10.112 3.619 ( -0.000 -2.522 2.829) 3.790 3.944 ( -0.000 -13.691 -1.382) 13.761 4.510 ( 0.000 -3.032 -9.133) 9.623======================= Grid point 596 (194/231) =======================q-point: ( 0.54 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.114 ( -0.080 6.613 -5.968) 8.908 1.293 ( 8.417 7.568 -4.641) 12.234 1.685 ( 1.960 16.195 -5.548) 17.230 2.300 ( -1.553 5.098 5.409) 7.593 2.864 ( -5.677 -5.376 2.132) 8.104 2.897 ( 7.226 10.046 9.867) 15.827 3.006 ( 0.420 -5.980 1.564) 6.195 3.311 ( 1.142 4.760 -1.255) 5.054 3.443 ( 3.716 5.471 -1.230) 6.727 3.617 ( 3.911 -6.144 3.644) 8.144 3.805 ( -2.016 -9.532 -2.747) 10.123 4.385 ( -7.720 -1.934 -8.619) 11.731======================= Grid point 597 (195/231) =======================q-point: ( 0.62 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( 4.797 7.149 -1.520) 8.742 1.525 ( 9.230 10.317 -1.380) 13.912 1.880 ( 4.878 13.696 -2.590) 14.768 2.339 ( 0.199 4.246 1.810) 4.620 2.711 ( -5.318 -6.991 4.295) 9.777 2.922 ( -2.302 -6.873 -2.141) 7.557 3.165 ( 7.794 7.833 6.154) 12.648 3.379 ( 2.690 2.454 0.525) 3.679 3.503 ( -0.976 2.997 -2.156) 3.819 3.655 ( 3.443 -3.113 -0.454) 4.664 3.694 ( 0.580 -6.246 0.513) 6.293 4.194 ( -9.551 -0.754 -5.583) 11.089======================= Grid point 598 (196/231) =======================q-point: ( 0.69 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.367 ( 3.997 7.059 0.428) 8.123 1.764 ( 4.569 12.419 2.050) 13.390 2.076 ( 5.227 7.664 -0.046) 9.277 2.429 ( 6.059 3.681 -1.963) 7.356 2.586 ( -3.748 -4.692 1.115) 6.108 2.773 ( -4.493 -7.370 -1.877) 8.833 3.309 ( 1.151 1.308 1.280) 2.162 3.460 ( 4.269 -0.386 0.575) 4.325 3.472 ( -2.913 3.771 0.332) 4.777 3.662 ( 1.053 2.218 -1.141) 2.708 3.709 ( 0.680 -0.717 0.143) 0.998 4.048 ( -3.577 -3.072 -0.793) 4.781======================= Grid point 599 (197/231) =======================q-point: ( 0.77 0.46 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.460 ( -0.746 5.341 0.375) 5.406 1.905 ( -2.349 10.291 4.017) 11.294 2.159 ( -0.785 -0.009 -2.389) 2.515 2.462 ( -1.412 0.774 -4.385) 4.671 2.560 ( 2.017 -3.907 0.717) 4.456 2.773 ( 9.586 5.137 -0.292) 10.880 3.251 ( -5.024 -3.382 -0.736) 6.101 3.466 ( -2.316 5.157 3.473) 6.635 3.561 ( 4.485 1.213 -0.895) 4.731 3.651 ( -5.356 1.634 0.482) 5.621 3.714 ( 0.720 0.552 -1.743) 1.965 4.014 ( 3.748 -5.545 1.640) 6.891======================= Grid point 609 (198/231) =======================q-point: ( 0.54 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.171 ( 0.000 1.833 -9.595) 9.768 1.207 ( 0.000 7.463 -5.702) 9.391 1.804 ( 0.000 14.757 -4.495) 15.427 2.430 ( -0.000 8.384 9.979) 13.033 2.877 ( 0.000 -2.137 -7.193) 7.503 2.908 ( -0.000 -11.667 10.366) 15.607 2.981 ( -0.000 8.421 11.114) 13.944 3.319 ( -0.000 1.654 1.287) 2.096 3.461 ( 0.000 3.427 -3.987) 5.258 3.530 ( -0.000 -4.019 2.990) 5.009 3.745 ( 0.000 -4.445 -4.958) 6.659 4.402 ( 0.000 -2.132 -8.470) 8.735======================= Grid point 610 (199/231) =======================q-point: ( 0.62 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.185 ( 3.754 3.740 -3.533) 6.369 1.378 ( 11.665 6.081 -5.646) 14.315 1.937 ( 1.990 10.794 -2.034) 11.163 2.491 ( -5.453 7.934 9.065) 13.223 2.745 ( -4.524 -6.744 3.715) 8.931 2.863 ( 0.731 -7.485 -2.100) 7.808 3.150 ( 5.094 8.679 6.140) 11.789 3.344 ( 0.959 -2.038 0.853) 2.408 3.475 ( 6.617 -7.097 3.401) 10.282 3.560 ( -0.280 6.623 -3.695) 7.589 3.688 ( -1.345 -1.074 -3.983) 4.339 4.306 ( -6.018 -1.137 -6.652) 9.042======================= Grid point 611 (200/231) =======================q-point: ( 0.69 0.54 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.321 ( 7.280 3.788 -0.428) 8.217 1.655 ( 14.588 6.014 -4.234) 16.337 2.068 ( 4.309 4.889 2.481) 6.973 2.473 ( -4.705 2.174 6.653) 8.433 2.663 ( -5.056 3.145 -0.675) 5.992 2.763 ( -2.538 -5.349 -1.023) 6.008 3.302 ( 0.217 -1.509 1.514) 2.148 3.340 ( 7.660 -0.929 -0.209) 7.719 3.544 ( 1.738 0.263 0.959) 2.002 3.594 ( 3.440 -0.479 -1.285) 3.703 3.685 ( 0.276 3.304 -0.652) 3.379 4.156 ( -8.575 0.038 -3.988) 9.457======================= Grid point 623 (201/231) =======================q-point: ( 0.62 0.62 0.23)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.156 ( 0.000 1.794 -3.093) 3.575 1.328 ( 0.000 7.149 -1.069) 7.228 1.996 ( 0.000 4.583 0.442) 4.605 2.661 ( -0.000 7.954 7.987) 11.272 2.720 ( -0.000 -8.195 6.909) 10.719 2.774 ( 0.000 -3.013 -7.412) 8.001 3.180 ( -0.000 0.766 1.899) 2.048 3.348 ( 0.000 0.869 -0.064) 0.871 3.351 ( -0.000 -4.127 4.204) 5.891 3.609 ( 0.000 4.310 -3.754) 5.716 3.690 ( 0.000 2.392 -2.253) 3.286 4.325 ( 0.000 -1.035 -5.824) 5.915======================= Grid point 624 (202/231) =======================q-point: (-0.31 -0.38 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.225 ( 5.604 2.055 0.258) 5.974 1.488 ( 10.056 6.456 0.762) 11.974 2.034 ( 2.562 -1.764 4.708) 5.643 2.595 ( -6.185 0.003 -0.098) 6.186 2.705 ( -1.797 -4.291 -4.427) 6.422 2.811 ( 0.966 8.517 6.588) 10.811 3.172 ( 4.386 -8.938 -1.259) 10.035 3.313 ( -0.549 1.222 -0.229) 1.359 3.434 ( 5.712 -1.108 0.419) 5.833 3.623 ( -1.043 3.239 -2.059) 3.977 3.724 ( -0.293 4.333 0.731) 4.404 4.261 ( -4.862 0.205 -4.276) 6.478======================= Grid point 637 (203/231) =======================q-point: (-0.31 -0.31 -0.77)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.217 ( -0.000 3.744 4.668) 5.984 1.466 ( -0.000 5.697 3.905) 6.907 1.993 ( -0.000 -4.675 6.924) 8.354 2.599 ( 0.000 -6.567 -9.224) 11.323 2.732 ( 0.000 5.780 -0.623) 5.813 2.886 ( -0.000 7.009 7.017) 9.918 3.030 ( -0.000 -10.258 -2.680) 10.602 3.341 ( 0.000 -2.320 -1.492) 2.758 3.349 ( 0.000 -0.435 -1.344) 1.413 3.661 ( 0.000 3.457 -1.586) 3.803 3.776 ( -0.000 4.008 2.927) 4.963 4.296 ( 0.000 1.469 -3.842) 4.114======================= Grid point 736 (204/231) =======================q-point: ( 0.31 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.669 ( -0.000 0.000 13.509) 13.509 0.669 ( -0.000 0.000 13.509) 13.509 1.011 ( -0.000 0.000 21.313) 21.313 2.283 ( 0.000 -0.000 -9.128) 9.128 2.283 ( 0.000 -0.000 -9.128) 9.128 2.970 ( -0.000 0.000 4.274) 4.274 2.970 ( -0.000 0.000 4.274) 4.274 3.003 ( 0.000 -0.000 -12.928) 12.928 3.217 ( -0.000 0.000 0.008) 0.008 3.217 ( 0.000 -0.000 0.008) 0.008 4.527 ( -0.000 0.000 7.516) 7.516 4.802 ( 0.000 -0.000 -3.645) 3.645======================= Grid point 737 (205/231) =======================q-point: ( 0.38 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.651 ( -0.641 -0.370 13.345) 13.365 0.794 ( 2.611 1.507 15.640) 15.928 1.117 ( 3.876 2.238 4.832) 6.587 2.282 ( 6.250 3.608 -1.092) 7.299 2.347 ( 4.523 2.611 -10.265) 11.517 2.902 ( -4.068 -2.349 5.375) 7.139 2.943 ( 1.645 0.950 -11.057) 11.219 3.220 ( 10.511 6.069 5.815) 13.458 3.256 ( 1.655 0.956 -0.195) 1.921 3.357 ( 11.929 6.887 -8.944) 16.424 4.480 ( -6.160 -3.556 6.477) 9.620 4.675 ( -9.535 -5.505 -3.248) 11.479======================= Grid point 738 (206/231) =======================q-point: ( 0.46 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.732 ( 4.558 2.632 10.061) 11.354 0.875 ( 0.336 0.194 14.219) 14.224 1.237 ( 8.634 4.985 -8.268) 12.953 2.422 ( 5.182 2.992 -10.803) 12.350 2.532 ( 13.462 7.772 7.432) 17.229 2.828 ( -3.937 -2.273 6.272) 7.746 2.983 ( 4.704 2.716 -10.469) 11.794 3.288 ( 1.223 0.706 -0.241) 1.433 3.399 ( 4.187 2.417 2.308) 5.357 3.600 ( 9.973 5.758 -5.199) 12.635 4.279 ( -13.758 -7.943 3.395) 16.245 4.424 ( -9.813 -5.665 -1.389) 11.416======================= Grid point 739 (207/231) =======================q-point: ( 0.54 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.910 ( 8.523 4.921 5.742) 11.394 0.934 ( 2.678 1.546 6.969) 7.624 1.462 ( 12.472 7.200 -3.493) 14.819 2.513 ( 5.897 3.405 -10.687) 12.672 2.770 ( -3.137 -1.811 7.247) 8.102 2.862 ( 12.315 7.110 6.396) 15.593 3.084 ( 6.630 3.828 -6.831) 10.261 3.311 ( 0.932 0.538 -0.170) 1.090 3.437 ( -0.512 -0.296 -3.190) 3.244 3.714 ( 0.539 0.311 -2.267) 2.351 3.911 ( -17.471 -10.087 -0.041) 20.174 4.275 ( -3.605 -2.081 3.612) 5.511======================= Grid point 740 (208/231) =======================q-point: ( 0.62 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.038 ( 4.632 2.674 3.379) 6.326 1.130 ( 9.459 5.461 1.956) 11.096 1.751 ( 12.811 7.397 0.988) 14.826 2.620 ( 6.118 3.532 -8.932) 11.388 2.732 ( -2.220 -1.281 7.276) 7.714 3.036 ( -1.376 -0.795 -1.785) 2.390 3.186 ( 1.476 0.852 -8.044) 8.222 3.330 ( 0.763 0.440 0.140) 0.892 3.386 ( 0.687 0.397 1.184) 1.425 3.600 ( -8.166 -4.714 -1.080) 9.491 3.661 ( -2.482 -1.433 1.361) 3.173 4.260 ( -0.007 -0.004 5.047) 5.047======================= Grid point 741 (209/231) =======================q-point: ( 0.69 0.31 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.145 ( 4.143 2.392 -0.580) 4.819 1.329 ( 7.820 4.515 -1.267) 9.118 1.996 ( 6.787 3.918 0.327) 7.844 2.669 ( -2.691 -1.554 7.390) 8.017 2.766 ( 5.987 3.456 -6.945) 9.799 2.792 ( -10.198 -5.888 -7.958) 14.212 3.184 ( -3.218 -1.858 1.258) 3.923 3.345 ( 0.384 0.222 0.696) 0.825 3.376 ( -2.778 -1.604 -0.736) 3.291 3.576 ( 3.685 2.128 2.829) 5.110 3.684 ( 4.099 2.366 -0.945) 4.826 4.275 ( -0.119 -0.069 4.585) 4.587======================= Grid point 750 (210/231) =======================q-point: ( 0.38 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.727 ( -0.000 3.621 13.514) 13.990 0.841 ( -0.000 5.570 6.053) 8.226 1.168 ( -0.000 4.803 7.800) 9.160 2.177 ( 0.000 -1.704 -3.812) 4.176 2.366 ( 0.000 8.359 -5.385) 9.943 2.916 ( 0.000 3.206 -8.943) 9.500 3.020 ( 0.000 -0.241 -0.272) 0.364 3.079 ( -0.000 5.558 5.501) 7.820 3.202 ( -0.000 0.360 1.868) 1.902 3.412 ( 0.000 13.504 -5.001) 14.400 4.489 ( -0.000 -8.901 6.033) 10.753 4.701 ( 0.000 -5.721 -4.594) 7.337======================= Grid point 751 (211/231) =======================q-point: ( 0.46 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.790 ( -1.425 7.011 7.762) 10.556 0.965 ( 2.686 6.209 10.234) 12.268 1.194 ( -1.317 6.982 -5.940) 9.261 2.249 ( 8.561 -1.165 -3.948) 9.499 2.491 ( 6.107 10.157 2.657) 12.146 2.929 ( -4.208 2.419 1.249) 5.012 2.955 ( -0.838 5.089 -6.505) 8.302 3.175 ( 4.998 -3.373 -1.818) 6.298 3.347 ( 8.374 3.320 5.690) 10.655 3.540 ( 3.797 9.986 -4.475) 11.583 4.355 ( -5.040 -12.537 4.580) 14.267 4.540 ( -9.690 -5.215 -4.813) 12.011======================= Grid point 752 (212/231) =======================q-point: ( 0.54 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.891 ( 2.962 7.634 2.771) 8.645 1.049 ( -3.435 9.467 10.076) 14.246 1.341 ( 9.694 10.358 -4.761) 14.964 2.354 ( 8.241 -1.703 -8.819) 12.189 2.768 ( 10.298 9.469 7.589) 15.916 2.857 ( -4.683 0.530 6.005) 7.634 3.030 ( 3.468 7.051 -8.128) 11.305 3.209 ( 4.468 -4.697 -2.729) 7.034 3.458 ( 1.147 2.122 0.893) 2.572 3.682 ( 3.896 3.329 -1.627) 5.377 4.103 ( -12.949 -10.282 1.019) 16.566 4.316 ( -6.722 -5.779 0.012) 8.865======================= Grid point 753 (213/231) =======================q-point: ( 0.62 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.036 ( 3.868 7.126 1.981) 8.347 1.162 ( 0.106 13.614 7.583) 15.584 1.629 ( 11.973 10.678 0.164) 16.044 2.456 ( 9.465 -1.430 -10.057) 13.884 2.784 ( -3.429 -2.263 7.168) 8.262 3.028 ( 4.485 5.914 1.074) 7.499 3.108 ( 2.705 -1.741 -8.069) 8.687 3.254 ( 5.701 2.310 1.641) 6.367 3.469 ( -1.830 3.262 -1.923) 4.205 3.683 ( -3.055 -1.710 -2.239) 4.156 3.769 ( -15.094 -4.834 0.212) 15.851 4.236 ( 1.463 -5.121 5.485) 7.646======================= Grid point 754 (214/231) =======================q-point: ( 0.69 0.38 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.157 ( 1.216 7.075 2.422) 7.577 1.337 ( 1.991 13.472 2.885) 13.921 1.920 ( 9.460 8.431 1.575) 12.769 2.577 ( 8.853 -1.701 -8.645) 12.490 2.730 ( -1.250 -3.958 5.271) 6.709 2.892 ( -9.334 -7.313 -6.741) 13.640 3.195 ( 2.878 5.853 -3.048) 7.200 3.346 ( -1.559 0.298 0.688) 1.730 3.494 ( -6.343 4.958 0.008) 8.051 3.538 ( 1.241 -0.078 0.122) 1.250 3.658 ( 0.566 -0.150 1.955) 2.041 4.248 ( 2.559 -4.669 5.482) 7.642======================= Grid point 764 (215/231) =======================q-point: ( 0.46 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.945 ( -0.000 9.653 7.098) 11.982 0.956 ( 0.000 5.491 -3.030) 6.271 1.285 ( 0.000 8.279 -7.974) 11.495 2.184 ( -0.000 2.530 4.005) 4.737 2.536 ( -0.000 9.432 4.588) 10.489 2.974 ( 0.000 -2.287 -3.976) 4.587 2.985 ( 0.000 8.708 -8.498) 12.167 3.231 ( -0.000 3.817 9.232) 9.990 3.243 ( -0.000 1.742 2.729) 3.237 3.585 ( 0.000 6.458 -1.447) 6.618 4.260 ( -0.000 -16.459 2.731) 16.684 4.558 ( 0.000 -4.965 -7.488) 8.984======================= Grid point 765 (216/231) =======================q-point: ( 0.54 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.953 ( -1.108 7.374 -3.005) 8.040 1.138 ( 6.167 6.947 1.099) 9.354 1.359 ( 1.182 14.255 -5.987) 15.506 2.244 ( 1.624 2.134 1.790) 3.225 2.730 ( 8.161 10.286 9.059) 15.952 2.936 ( -1.635 -2.732 -1.267) 3.427 3.037 ( -0.553 5.779 -5.179) 7.780 3.165 ( -2.507 3.742 -0.540) 4.537 3.418 ( 6.235 0.671 4.485) 7.710 3.654 ( 2.665 2.766 1.147) 4.008 4.082 ( -1.938 -16.548 1.928) 16.772 4.409 ( -8.492 -3.898 -7.821) 12.185======================= Grid point 766 (217/231) =======================q-point: ( 0.62 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.050 ( 3.803 8.468 -1.248) 9.366 1.309 ( 3.585 11.334 2.688) 12.187 1.577 ( 7.769 15.020 -1.571) 16.983 2.294 ( 3.613 0.550 -2.668) 4.525 2.842 ( -4.510 -4.487 3.233) 7.136 2.999 ( 5.402 4.221 5.669) 8.896 3.042 ( 2.711 1.856 -3.520) 4.815 3.230 ( 2.958 8.476 -2.892) 9.431 3.486 ( 1.111 0.327 0.984) 1.520 3.692 ( -0.407 -1.488 -0.412) 1.597 3.900 ( -4.683 -11.199 1.541) 12.237 4.211 ( -6.066 -3.562 -2.775) 7.562======================= Grid point 767 (218/231) =======================q-point: ( 0.69 0.46 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.205 ( 3.556 8.873 0.564) 9.575 1.495 ( 1.112 15.280 4.663) 16.014 1.863 ( 9.191 12.231 0.872) 15.324 2.378 ( 7.910 -0.089 -6.184) 10.041 2.724 ( -3.385 -7.143 1.904) 8.130 2.920 ( -4.882 -7.190 -1.975) 8.912 3.206 ( 3.608 8.355 -2.058) 9.330 3.376 ( 2.469 5.838 0.874) 6.399 3.491 ( 1.180 -0.635 0.427) 1.407 3.646 ( -1.516 -0.945 0.447) 1.842 3.709 ( -9.215 -0.672 -1.825) 9.418 4.148 ( 2.771 -6.530 3.758) 8.027======================= Grid point 778 (219/231) =======================q-point: ( 0.54 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.040 ( 0.000 7.067 -7.050) 9.982 1.082 ( 0.000 3.924 -6.912) 7.948 1.475 ( 0.000 15.901 -5.329) 16.770 2.317 ( -0.000 6.322 9.348) 11.285 2.785 ( -0.000 10.783 10.136) 14.799 2.897 ( 0.000 -2.304 -6.107) 6.527 3.097 ( 0.000 3.841 -1.709) 4.204 3.292 ( -0.000 1.629 1.826) 2.447 3.323 ( -0.000 1.994 4.934) 5.322 3.649 ( -0.000 -1.030 3.596) 3.741 3.929 ( -0.000 -16.162 -1.644) 16.245 4.420 ( 0.000 -3.201 -9.683) 10.199======================= Grid point 779 (220/231) =======================q-point: ( 0.62 0.54 0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.065 ( 1.896 6.875 -4.217) 8.285 1.235 ( 11.004 6.000 -7.339) 14.524 1.644 ( 2.722 16.444 -3.050) 16.944 2.367 ( -4.562 6.822 8.510) 11.822 2.844 ( -1.553 -4.013 -5.045) 6.631 2.990 ( 6.977 9.800 8.628) 14.804 3.043 ( -4.725 -5.541 5.233) 8.967 3.283 ( -0.207 7.869 -3.917) 8.793 3.449 ( 4.778 1.272 1.946) 5.313 3.653 ( 2.480 -4.991 3.762) 6.724 3.781 ( 0.064 -12.322 -2.122) 12.503 4.304 ( -6.770 -1.423 -8.285) 10.793======================= Grid point 792 (221/231) =======================q-point: (-0.38 -0.38 -0.69)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.090 ( 0.000 3.155 -7.315) 7.966 1.160 ( 0.000 8.948 -4.206) 9.887 1.769 ( 0.000 15.359 -2.866) 15.624 2.526 ( -0.000 8.195 10.232) 13.109 2.806 ( 0.000 -2.652 -7.801) 8.240 2.992 ( -0.000 -6.592 7.049) 9.651 3.090 ( -0.000 2.940 11.507) 11.877 3.328 ( -0.000 1.245 0.579) 1.373 3.417 ( 0.000 5.766 -4.562) 7.353 3.568 ( -0.000 -7.885 4.375) 9.017 3.697 ( 0.000 -4.322 -4.992) 6.603 4.323 ( 0.000 -0.977 -7.908) 7.968======================= Grid point 920 (222/231) =======================q-point: ( 0.38 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.777 ( -0.000 0.000 9.141) 9.141 0.777 ( -0.000 0.000 9.141) 9.141 1.185 ( -0.000 0.000 14.926) 14.926 2.208 ( 0.000 -0.000 -6.508) 6.508 2.208 ( 0.000 -0.000 -6.508) 6.508 2.892 ( 0.000 -0.000 -9.997) 9.997 3.003 ( -0.000 0.000 2.678) 2.678 3.003 ( -0.000 0.000 2.678) 2.678 3.217 ( -0.000 -0.000 -0.040) 0.040 3.217 ( 0.000 -0.000 -0.040) 0.040 4.596 ( -0.000 0.000 6.992) 6.992 4.764 ( 0.000 -0.000 -4.502) 4.502======================= Grid point 921 (223/231) =======================q-point: ( 0.46 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.765 ( -0.579 -0.334 10.415) 10.436 0.911 ( 6.435 3.715 7.860) 10.817 1.148 ( -5.338 -3.082 2.692) 6.726 2.257 ( 3.761 2.171 -8.504) 9.549 2.288 ( 10.088 5.824 2.055) 11.829 2.852 ( 1.271 0.734 -7.675) 7.814 2.948 ( -3.477 -2.007 4.349) 5.919 3.250 ( 1.645 0.950 -0.930) 2.115 3.259 ( 15.613 9.014 -1.360) 18.080 3.291 ( 5.586 3.225 -1.181) 6.557 4.540 ( -6.714 -3.876 6.216) 9.937 4.640 ( -9.025 -5.211 -4.031) 11.174======================= Grid point 922 (224/231) =======================q-point: ( 0.54 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.826 ( 3.353 1.936 9.521) 10.279 1.002 ( -3.324 -1.919 10.729) 11.394 1.163 ( 11.008 6.355 -5.517) 13.856 2.324 ( 4.788 2.764 -9.867) 11.311 2.590 ( 13.952 8.055 3.543) 16.495 2.884 ( -3.380 -1.951 5.534) 6.772 2.906 ( 5.266 3.041 -4.586) 7.616 3.281 ( 1.341 0.774 -1.154) 1.931 3.388 ( 3.123 1.803 -4.762) 5.973 3.569 ( 10.478 6.049 -1.062) 12.145 4.295 ( -15.689 -9.058 -0.116) 18.116 4.436 ( -7.458 -4.306 3.918) 9.461======================= Grid point 923 (225/231) =======================q-point: ( 0.62 0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.972 ( 6.855 3.958 7.130) 10.654 1.009 ( 1.505 0.869 8.269) 8.449 1.447 ( 13.964 8.062 0.535) 16.133 2.412 ( 5.940 3.429 -10.536) 12.572 2.836 ( -2.606 -1.505 6.757) 7.396 2.868 ( 10.281 5.936 -5.748) 13.190 3.063 ( 7.750 4.475 2.813) 9.381 3.305 ( 1.151 0.664 -1.021) 1.676 3.387 ( -1.368 -0.790 -6.999) 7.175 3.685 ( 0.350 0.202 -3.706) 3.728 3.916 ( -16.253 -9.384 1.091) 18.799 4.333 ( -3.129 -1.807 8.228) 8.986======================= Grid point 934 (226/231) =======================q-point: ( 0.46 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.846 ( -0.000 4.089 11.237) 11.958 0.870 ( 0.000 2.874 0.112) 2.877 1.206 ( -0.000 -2.149 0.225) 2.160 2.162 ( -0.000 0.592 0.752) 0.957 2.330 ( 0.000 11.479 -2.410) 11.729 2.839 ( 0.000 2.606 -6.410) 6.920 3.009 ( 0.000 -1.897 -1.981) 2.743 3.138 ( -0.000 8.162 6.634) 10.518 3.221 ( -0.000 1.205 2.025) 2.356 3.367 ( 0.000 12.640 -4.511) 13.421 4.544 ( -0.000 -10.055 5.492) 11.457 4.654 ( 0.000 -6.287 -5.217) 8.169======================= Grid point 935 (227/231) =======================q-point: ( 0.54 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.851 ( -0.942 2.838 4.066) 5.047 1.044 ( 8.611 5.712 6.068) 11.983 1.134 ( -4.730 4.051 -5.798) 8.508 2.218 ( 3.810 0.675 -1.942) 4.329 2.523 ( 8.133 12.938 2.804) 15.537 2.873 ( 1.878 5.553 -4.685) 7.504 2.969 ( -3.210 -0.368 1.771) 3.685 3.161 ( 1.945 -1.943 -0.907) 2.895 3.390 ( 5.546 3.638 2.884) 7.233 3.505 ( 5.004 11.954 -2.446) 13.188 4.392 ( -5.971 -13.276 2.692) 14.804 4.501 ( -7.166 -6.755 -2.777) 10.232======================= Grid point 936 (228/231) =======================q-point: ( 0.62 0.46 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 1099Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.922 ( 4.128 3.892 3.461) 6.646 1.123 ( -1.804 8.580 4.755) 9.975 1.321 ( 11.581 10.510 1.089) 15.677 2.282 ( 5.297 -0.151 -6.104) 8.083 2.798 ( 7.572 12.135 -3.115) 14.639 2.905 ( -4.137 -0.403 4.439) 6.081 2.994 ( 6.228 4.876 1.723) 8.095 3.181 ( 4.407 -4.089 -2.889) 6.670 3.451 ( -1.111 3.829 -2.292) 4.599 3.667 ( 2.787 3.970 -1.501) 5.078 4.099 ( -14.390 -9.796 -1.418) 17.465 4.344 ( -1.995 -8.265 5.471) 10.111======================= Grid point 948 (229/231) =======================q-point: ( 0.54 0.54 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.907 ( 0.000 3.967 -7.108) 8.140 1.014 ( -0.000 2.521 6.401) 6.879 1.193 ( 0.000 9.049 -10.034) 13.512 2.240 ( -0.000 4.412 7.630) 8.813 2.584 ( 0.000 13.116 4.259) 13.790 2.912 ( 0.000 8.218 -5.448) 9.860 2.933 ( 0.000 -3.151 -4.768) 5.715 3.266 ( -0.000 1.668 2.019) 2.618 3.320 ( -0.000 3.871 8.844) 9.654 3.573 ( 0.000 9.386 -1.174) 9.460 4.283 ( -0.000 -17.905 2.098) 18.028 4.489 ( 0.000 -6.607 -6.824) 9.498======================= Grid point 1105 (230/231) =======================q-point: ( 0.46 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 231Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.837 ( -0.000 0.000 3.278) 3.278 0.837 ( -0.000 0.000 3.278) 3.278 1.283 ( -0.000 0.000 5.502) 5.502 2.164 ( 0.000 -0.000 -2.399) 2.399 2.164 ( 0.000 -0.000 -2.399) 2.399 2.824 ( 0.000 -0.000 -3.873) 3.873 3.020 ( -0.000 0.000 0.917) 0.917 3.020 ( -0.000 0.000 0.917) 0.917 3.216 ( -0.000 0.000 -0.026) 0.026 3.216 ( 0.000 -0.000 -0.026) 0.026 4.658 ( -0.000 0.000 5.865) 5.865 4.718 ( 0.000 -0.000 -5.010) 5.010======================= Grid point 1106 (231/231) =======================q-point: ( 0.54 0.46 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 1.64e-04 2.84e-04 2.84e-04 2.32e-04 Number of triplets: 595Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.843 ( 0.533 0.308 5.788) 5.821 0.926 ( 6.533 3.772 -4.516) 8.791 1.182 ( -7.165 -4.137 4.208) 9.282 2.191 ( 2.398 1.385 -5.238) 5.925 2.310 ( 11.549 6.668 2.210) 13.518 2.810 ( 1.441 0.832 -0.732) 1.818 2.984 ( -2.698 -1.557 3.248) 4.500 3.202 ( 9.929 5.732 -6.885) 13.373 3.238 ( 1.463 0.844 -1.603) 2.329 3.325 ( 9.656 5.575 4.542) 12.040 4.586 ( -9.666 -5.581 -0.505) 11.173 4.610 ( -5.535 -3.196 1.472) 6.559=================== 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 3/26364 10.0 174.532 174.532 367.296 0.000 -0.000 -0.000 3/26364 20.0 78.382 78.382 77.630 0.000 -0.000 -0.000 3/26364 30.0 37.853 37.853 26.780 0.000 -0.000 -0.000 3/26364 40.0 23.619 23.619 14.512 0.000 -0.000 -0.000 3/26364 50.0 17.237 17.237 10.028 0.000 -0.000 -0.000 3/26364 60.0 13.708 13.708 7.799 0.000 -0.000 -0.000 3/26364 70.0 11.463 11.463 6.457 0.000 -0.000 -0.000 3/26364 80.0 9.895 9.895 5.548 0.000 -0.000 -0.000 3/26364 90.0 8.729 8.729 4.883 0.000 -0.000 -0.000 3/26364 100.0 7.823 7.823 4.371 0.000 -0.000 -0.000 3/26364 110.0 7.096 7.096 3.962 0.000 -0.000 -0.000 3/26364 120.0 6.498 6.498 3.627 0.000 -0.000 -0.000 3/26364 130.0 5.996 5.996 3.346 0.000 -0.000 -0.000 3/26364 140.0 5.568 5.568 3.107 0.000 -0.000 -0.000 3/26364 150.0 5.198 5.198 2.901 0.000 -0.000 -0.000 3/26364 160.0 4.876 4.876 2.721 0.000 -0.000 -0.000 3/26364 170.0 4.592 4.592 2.563 0.000 -0.000 -0.000 3/26364 180.0 4.339 4.339 2.422 0.000 -0.000 -0.000 3/26364 190.0 4.114 4.114 2.297 0.000 -0.000 -0.000 3/26364 200.0 3.911 3.911 2.183 0.000 -0.000 -0.000 3/26364 210.0 3.727 3.727 2.081 0.000 -0.000 -0.000 3/26364 220.0 3.560 3.560 1.988 0.000 -0.000 -0.000 3/26364 230.0 3.407 3.407 1.903 0.000 -0.000 -0.000 3/26364 240.0 3.267 3.267 1.825 0.000 -0.000 -0.000 3/26364 250.0 3.139 3.139 1.753 0.000 -0.000 -0.000 3/26364 260.0 3.020 3.020 1.687 0.000 -0.000 -0.000 3/26364 270.0 2.909 2.909 1.625 0.000 -0.000 -0.000 3/26364 280.0 2.807 2.807 1.568 0.000 -0.000 -0.000 3/26364 290.0 2.712 2.712 1.515 0.000 -0.000 -0.000 3/26364 300.0 2.622 2.622 1.465 0.000 -0.000 -0.000 3/26364 310.0 2.539 2.539 1.418 0.000 -0.000 -0.000 3/26364 320.0 2.461 2.461 1.375 0.000 -0.000 -0.000 3/26364 330.0 2.387 2.387 1.334 0.000 -0.000 -0.000 3/26364 340.0 2.318 2.318 1.295 0.000 -0.000 -0.000 3/26364 350.0 2.253 2.253 1.259 0.000 -0.000 -0.000 3/26364 360.0 2.191 2.191 1.224 0.000 -0.000 -0.000 3/26364 370.0 2.132 2.132 1.192 0.000 -0.000 -0.000 3/26364 380.0 2.077 2.077 1.161 0.000 -0.000 -0.000 3/26364 390.0 2.025 2.025 1.131 0.000 -0.000 -0.000 3/26364 400.0 1.975 1.975 1.103 0.000 -0.000 -0.000 3/26364 410.0 1.927 1.927 1.077 0.000 -0.000 -0.000 3/26364 420.0 1.882 1.882 1.052 0.000 -0.000 -0.000 3/26364 430.0 1.838 1.838 1.027 0.000 -0.000 -0.000 3/26364 440.0 1.797 1.797 1.004 0.000 -0.000 -0.000 3/26364 450.0 1.758 1.758 0.982 0.000 -0.000 -0.000 3/26364 460.0 1.720 1.720 0.961 0.000 -0.000 -0.000 3/26364 470.0 1.684 1.684 0.941 0.000 -0.000 -0.000 3/26364 480.0 1.649 1.649 0.922 0.000 -0.000 -0.000 3/26364 490.0 1.616 1.616 0.903 0.000 -0.000 -0.000 3/26364 500.0 1.584 1.584 0.885 0.000 -0.000 -0.000 3/26364 510.0 1.553 1.553 0.868 0.000 -0.000 -0.000 3/26364 520.0 1.524 1.524 0.852 0.000 -0.000 -0.000 3/26364 530.0 1.495 1.495 0.836 0.000 -0.000 -0.000 3/26364 540.0 1.468 1.468 0.820 0.000 -0.000 -0.000 3/26364 550.0 1.441 1.441 0.806 0.000 -0.000 -0.000 3/26364 560.0 1.416 1.416 0.791 0.000 -0.000 -0.000 3/26364 570.0 1.391 1.391 0.778 0.000 -0.000 -0.000 3/26364 580.0 1.367 1.367 0.764 0.000 -0.000 -0.000 3/26364 590.0 1.345 1.345 0.752 0.000 -0.000 -0.000 3/26364 600.0 1.322 1.322 0.739 0.000 -0.000 -0.000 3/26364 610.0 1.301 1.301 0.727 0.000 -0.000 -0.000 3/26364 620.0 1.280 1.280 0.716 0.000 -0.000 -0.000 3/26364 630.0 1.260 1.260 0.704 0.000 -0.000 -0.000 3/26364 640.0 1.240 1.240 0.693 0.000 -0.000 -0.000 3/26364 650.0 1.222 1.222 0.683 0.000 -0.000 -0.000 3/26364 660.0 1.203 1.203 0.673 0.000 -0.000 -0.000 3/26364 670.0 1.185 1.185 0.663 0.000 -0.000 -0.000 3/26364 680.0 1.168 1.168 0.653 0.000 -0.000 -0.000 3/26364 690.0 1.151 1.151 0.644 0.000 -0.000 -0.000 3/26364 700.0 1.135 1.135 0.635 0.000 -0.000 -0.000 3/26364 710.0 1.119 1.119 0.626 0.000 -0.000 -0.000 3/26364 720.0 1.104 1.104 0.617 0.000 -0.000 -0.000 3/26364 730.0 1.089 1.089 0.609 0.000 -0.000 -0.000 3/26364 740.0 1.074 1.074 0.601 0.000 -0.000 -0.000 3/26364 750.0 1.060 1.060 0.593 0.000 -0.000 -0.000 3/26364 760.0 1.046 1.046 0.585 0.000 -0.000 -0.000 3/26364 770.0 1.033 1.033 0.577 0.000 -0.000 -0.000 3/26364 780.0 1.020 1.020 0.570 0.000 -0.000 -0.000 3/26364 790.0 1.007 1.007 0.563 0.000 -0.000 -0.000 3/26364 800.0 0.994 0.994 0.556 0.000 -0.000 -0.000 3/26364 810.0 0.982 0.982 0.549 0.000 -0.000 -0.000 3/26364 820.0 0.970 0.970 0.542 0.000 -0.000 -0.000 3/26364 830.0 0.959 0.959 0.536 0.000 -0.000 -0.000 3/26364 840.0 0.947 0.947 0.530 0.000 -0.000 -0.000 3/26364 850.0 0.936 0.936 0.523 0.000 -0.000 -0.000 3/26364 860.0 0.925 0.925 0.517 0.000 -0.000 -0.000 3/26364 870.0 0.915 0.915 0.511 0.000 -0.000 -0.000 3/26364 880.0 0.904 0.904 0.506 0.000 -0.000 -0.000 3/26364 890.0 0.894 0.894 0.500 0.000 -0.000 -0.000 3/26364 900.0 0.885 0.885 0.495 0.000 -0.000 -0.000 3/26364 910.0 0.875 0.875 0.489 0.000 -0.000 -0.000 3/26364 920.0 0.865 0.865 0.484 0.000 -0.000 -0.000 3/26364 930.0 0.856 0.856 0.479 0.000 -0.000 -0.000 3/26364 940.0 0.847 0.847 0.474 0.000 -0.000 -0.000 3/26364 950.0 0.838 0.838 0.469 0.000 -0.000 -0.000 3/26364 960.0 0.830 0.830 0.464 0.000 -0.000 -0.000 3/26364 970.0 0.821 0.821 0.459 0.000 -0.000 -0.000 3/26364 980.0 0.813 0.813 0.454 0.000 -0.000 -0.000 3/26364 990.0 0.805 0.805 0.450 0.000 -0.000 -0.000 3/26364 1000.0 0.797 0.797 0.445 0.000 -0.000 -0.000 3/26364Thermal conductivity related properties were written into "kappa-m131313.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-07 23:58:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|