----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:39:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.784161494557016 0.000000000000000 0.000000000000000 b -1.892080747278508 3.277179986309264 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 2 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 *3 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 4 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 *5 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 6 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 *7 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 8 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.784161494557016 0.000000000000000 0.000000000000000 b -1.892080747278508 3.277179986309264 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): *1 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 > 1 2 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 > 2 *3 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 > 3 4 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 > 4 *5 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 > 5 6 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 > 6 *7 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 > 7 8 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.136645978228064 0.000000000000000 0.000000000000000 b -7.568322989114032 13.108719945237056 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): *1 S 0.08333333333333 0.16666666666667 0.06242356553839 32.065 > 1 2 S 0.33333333333333 0.16666666666667 0.06242356553839 32.065 > 1 3 S 0.58333333333333 0.16666666666667 0.06242356553839 32.065 > 1 4 S 0.83333333333333 0.16666666666667 0.06242356553839 32.065 > 1 5 S 0.08333333333333 0.41666666666667 0.06242356553839 32.065 > 1 6 S 0.33333333333333 0.41666666666667 0.06242356553839 32.065 > 1 7 S 0.58333333333333 0.41666666666667 0.06242356553839 32.065 > 1 8 S 0.83333333333333 0.41666666666667 0.06242356553839 32.065 > 1 9 S 0.08333333333333 0.66666666666667 0.06242356553839 32.065 > 1 10 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 > 1 11 S 0.58333333333333 0.66666666666667 0.06242356553839 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.06242356553839 32.065 > 1 13 S 0.08333333333333 0.91666666666667 0.06242356553839 32.065 > 1 14 S 0.33333333333333 0.91666666666667 0.06242356553839 32.065 > 1 15 S 0.58333333333333 0.91666666666667 0.06242356553839 32.065 > 1 16 S 0.83333333333333 0.91666666666667 0.06242356553839 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.56242356553839 32.065 > 2 18 S 0.41666666666667 0.08333333333333 0.56242356553839 32.065 > 2 19 S 0.66666666666667 0.08333333333333 0.56242356553839 32.065 > 2 20 S 0.91666666666667 0.08333333333333 0.56242356553839 32.065 > 2 21 S 0.16666666666667 0.33333333333333 0.56242356553839 32.065 > 2 22 S 0.41666666666667 0.33333333333333 0.56242356553839 32.065 > 2 23 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 > 2 24 S 0.91666666666667 0.33333333333333 0.56242356553839 32.065 > 2 25 S 0.16666666666667 0.58333333333333 0.56242356553839 32.065 > 2 26 S 0.41666666666667 0.58333333333333 0.56242356553839 32.065 > 2 27 S 0.66666666666667 0.58333333333333 0.56242356553839 32.065 > 2 28 S 0.91666666666667 0.58333333333333 0.56242356553839 32.065 > 2 29 S 0.16666666666667 0.83333333333333 0.56242356553839 32.065 > 2 30 S 0.41666666666667 0.83333333333333 0.56242356553839 32.065 > 2 31 S 0.66666666666667 0.83333333333333 0.56242356553839 32.065 > 2 32 S 0.91666666666667 0.83333333333333 0.56242356553839 32.065 > 2 *33 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 > 3 34 S 0.25000000000000 0.00000000000000 0.31277805594687 32.065 > 3 35 S 0.50000000000000 0.00000000000000 0.31277805594687 32.065 > 3 36 S 0.75000000000000 0.00000000000000 0.31277805594687 32.065 > 3 37 S 0.00000000000000 0.25000000000000 0.31277805594687 32.065 > 3 38 S 0.25000000000000 0.25000000000000 0.31277805594687 32.065 > 3 39 S 0.50000000000000 0.25000000000000 0.31277805594687 32.065 > 3 40 S 0.75000000000000 0.25000000000000 0.31277805594687 32.065 > 3 41 S 0.00000000000000 0.50000000000000 0.31277805594687 32.065 > 3 42 S 0.25000000000000 0.50000000000000 0.31277805594687 32.065 > 3 43 S 0.50000000000000 0.50000000000000 0.31277805594687 32.065 > 3 44 S 0.75000000000000 0.50000000000000 0.31277805594687 32.065 > 3 45 S 0.00000000000000 0.75000000000000 0.31277805594687 32.065 > 3 46 S 0.25000000000000 0.75000000000000 0.31277805594687 32.065 > 3 47 S 0.50000000000000 0.75000000000000 0.31277805594687 32.065 > 3 48 S 0.75000000000000 0.75000000000000 0.31277805594687 32.065 > 3 49 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 > 4 50 S 0.25000000000000 0.00000000000000 0.81277805594687 32.065 > 4 51 S 0.50000000000000 0.00000000000000 0.81277805594687 32.065 > 4 52 S 0.75000000000000 0.00000000000000 0.81277805594687 32.065 > 4 53 S 0.00000000000000 0.25000000000000 0.81277805594687 32.065 > 4 54 S 0.25000000000000 0.25000000000000 0.81277805594687 32.065 > 4 55 S 0.50000000000000 0.25000000000000 0.81277805594687 32.065 > 4 56 S 0.75000000000000 0.25000000000000 0.81277805594687 32.065 > 4 57 S 0.00000000000000 0.50000000000000 0.81277805594687 32.065 > 4 58 S 0.25000000000000 0.50000000000000 0.81277805594687 32.065 > 4 59 S 0.50000000000000 0.50000000000000 0.81277805594687 32.065 > 4 60 S 0.75000000000000 0.50000000000000 0.81277805594687 32.065 > 4 61 S 0.00000000000000 0.75000000000000 0.81277805594687 32.065 > 4 62 S 0.25000000000000 0.75000000000000 0.81277805594687 32.065 > 4 63 S 0.50000000000000 0.75000000000000 0.81277805594687 32.065 > 4 64 S 0.75000000000000 0.75000000000000 0.81277805594687 32.065 > 4 *65 Zn 0.08333333333333 0.16666666666667 0.24993749337254 65.380 > 5 66 Zn 0.33333333333333 0.16666666666667 0.24993749337254 65.380 > 5 67 Zn 0.58333333333333 0.16666666666667 0.24993749337254 65.380 > 5 68 Zn 0.83333333333333 0.16666666666667 0.24993749337254 65.380 > 5 69 Zn 0.08333333333333 0.41666666666667 0.24993749337254 65.380 > 5 70 Zn 0.33333333333333 0.41666666666667 0.24993749337254 65.380 > 5 71 Zn 0.58333333333333 0.41666666666667 0.24993749337254 65.380 > 5 72 Zn 0.83333333333333 0.41666666666667 0.24993749337254 65.380 > 5 73 Zn 0.08333333333333 0.66666666666667 0.24993749337254 65.380 > 5 74 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 > 5 75 Zn 0.58333333333333 0.66666666666667 0.24993749337254 65.380 > 5 76 Zn 0.83333333333333 0.66666666666667 0.24993749337254 65.380 > 5 77 Zn 0.08333333333333 0.91666666666667 0.24993749337254 65.380 > 5 78 Zn 0.33333333333333 0.91666666666667 0.24993749337254 65.380 > 5 79 Zn 0.58333333333333 0.91666666666667 0.24993749337254 65.380 > 5 80 Zn 0.83333333333333 0.91666666666667 0.24993749337254 65.380 > 5 81 Zn 0.16666666666667 0.08333333333333 0.74993749337254 65.380 > 6 82 Zn 0.41666666666667 0.08333333333333 0.74993749337254 65.380 > 6 83 Zn 0.66666666666667 0.08333333333333 0.74993749337254 65.380 > 6 84 Zn 0.91666666666667 0.08333333333333 0.74993749337254 65.380 > 6 85 Zn 0.16666666666667 0.33333333333333 0.74993749337254 65.380 > 6 86 Zn 0.41666666666667 0.33333333333333 0.74993749337254 65.380 > 6 87 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 > 6 88 Zn 0.91666666666667 0.33333333333333 0.74993749337254 65.380 > 6 89 Zn 0.16666666666667 0.58333333333333 0.74993749337254 65.380 > 6 90 Zn 0.41666666666667 0.58333333333333 0.74993749337254 65.380 > 6 91 Zn 0.66666666666667 0.58333333333333 0.74993749337254 65.380 > 6 92 Zn 0.91666666666667 0.58333333333333 0.74993749337254 65.380 > 6 93 Zn 0.16666666666667 0.83333333333333 0.74993749337254 65.380 > 6 94 Zn 0.41666666666667 0.83333333333333 0.74993749337254 65.380 > 6 95 Zn 0.66666666666667 0.83333333333333 0.74993749337254 65.380 > 6 96 Zn 0.91666666666667 0.83333333333333 0.74993749337254 65.380 > 6 *97 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 > 7 98 Zn 0.25000000000000 0.00000000000000 0.49986090514220 65.380 > 7 99 Zn 0.50000000000000 0.00000000000000 0.49986090514220 65.380 > 7 100 Zn 0.75000000000000 0.00000000000000 0.49986090514220 65.380 > 7 101 Zn 0.00000000000000 0.25000000000000 0.49986090514220 65.380 > 7 102 Zn 0.25000000000000 0.25000000000000 0.49986090514220 65.380 > 7 103 Zn 0.50000000000000 0.25000000000000 0.49986090514220 65.380 > 7 104 Zn 0.75000000000000 0.25000000000000 0.49986090514220 65.380 > 7 105 Zn 0.00000000000000 0.50000000000000 0.49986090514220 65.380 > 7 106 Zn 0.25000000000000 0.50000000000000 0.49986090514220 65.380 > 7 107 Zn 0.50000000000000 0.50000000000000 0.49986090514220 65.380 > 7 108 Zn 0.75000000000000 0.50000000000000 0.49986090514220 65.380 > 7 109 Zn 0.00000000000000 0.75000000000000 0.49986090514220 65.380 > 7 110 Zn 0.25000000000000 0.75000000000000 0.49986090514220 65.380 > 7 111 Zn 0.50000000000000 0.75000000000000 0.49986090514220 65.380 > 7 112 Zn 0.75000000000000 0.75000000000000 0.49986090514220 65.380 > 7 113 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 > 8 114 Zn 0.25000000000000 0.00000000000000 0.99986090514220 65.380 > 8 115 Zn 0.50000000000000 0.00000000000000 0.99986090514220 65.380 > 8 116 Zn 0.75000000000000 0.00000000000000 0.99986090514220 65.380 > 8 117 Zn 0.00000000000000 0.25000000000000 0.99986090514220 65.380 > 8 118 Zn 0.25000000000000 0.25000000000000 0.99986090514220 65.380 > 8 119 Zn 0.50000000000000 0.25000000000000 0.99986090514220 65.380 > 8 120 Zn 0.75000000000000 0.25000000000000 0.99986090514220 65.380 > 8 121 Zn 0.00000000000000 0.50000000000000 0.99986090514220 65.380 > 8 122 Zn 0.25000000000000 0.50000000000000 0.99986090514220 65.380 > 8 123 Zn 0.50000000000000 0.50000000000000 0.99986090514220 65.380 > 8 124 Zn 0.75000000000000 0.50000000000000 0.99986090514220 65.380 > 8 125 Zn 0.00000000000000 0.75000000000000 0.99986090514220 65.380 > 8 126 Zn 0.25000000000000 0.75000000000000 0.99986090514220 65.380 > 8 127 Zn 0.50000000000000 0.75000000000000 0.99986090514220 65.380 > 8 128 Zn 0.75000000000000 0.75000000000000 0.99986090514220 65.380 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3276012 -0.0000000 0.0000000 0.0000000 6.3276012 0.0000000 0.0000000 0.0000000 6.1765579 -------------------------- Born effective charges -------------------------- 1 S -1.9717652 0.0000000 0.0000000 0.0000000 -1.9717652 0.0000000 0.0000000 0.0000000 -1.9895235 2 S -1.9717652 0.0000000 0.0000000 0.0000000 -1.9717652 0.0000000 0.0000000 0.0000000 -1.9895235 3 S -1.9677749 -0.0000000 0.0000000 0.0000000 -1.9677749 0.0000000 0.0000000 0.0000000 -1.9778602 4 S -1.9677749 -0.0000000 0.0000000 0.0000000 -1.9677749 0.0000000 0.0000000 0.0000000 -1.9778602 5 Zn 1.9765660 -0.0000000 0.0000000 0.0000000 1.9765660 0.0000000 0.0000000 0.0000000 1.9689959 6 Zn 1.9765660 -0.0000000 0.0000000 0.0000000 1.9765660 0.0000000 0.0000000 0.0000000 1.9689959 7 Zn 1.9629740 0.0000000 0.0000000 0.0000000 1.9629740 0.0000000 0.0000000 0.0000000 1.9983877 8 Zn 1.9629740 0.0000000 0.0000000 0.0000000 1.9629740 0.0000000 0.0000000 0.0000000 1.9983877 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 460 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (460, 452), data: False |-- (96, 92), data: True |-- (160, 160), data: True |-- (204, 200), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.017 Solver_block: 80 / 80 - Time: 0.370 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.395 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 460 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 204 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 96 Use standard eigh solver. Tree of FC basis block matrices: - (460, 452), data: False |-- (96, 92), data: True |-- (160, 160), data: True |-- (204, 200), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 23:39:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:39:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.784161494557016 0.000000000000000 0.000000000000000 b -1.892080747278508 3.277179986309264 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 2 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 3 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 4 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 5 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 6 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 7 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 8 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.136645978228064 0.000000000000000 0.000000000000000 b -7.568322989114032 13.108719945237056 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): 1 S 0.08333333333333 0.16666666666667 0.06242356553839 32.065 > 1 2 S 0.33333333333333 0.16666666666667 0.06242356553839 32.065 > 1 3 S 0.58333333333333 0.16666666666667 0.06242356553839 32.065 > 1 4 S 0.83333333333333 0.16666666666667 0.06242356553839 32.065 > 1 5 S 0.08333333333333 0.41666666666667 0.06242356553839 32.065 > 1 6 S 0.33333333333333 0.41666666666667 0.06242356553839 32.065 > 1 7 S 0.58333333333333 0.41666666666667 0.06242356553839 32.065 > 1 8 S 0.83333333333333 0.41666666666667 0.06242356553839 32.065 > 1 9 S 0.08333333333333 0.66666666666667 0.06242356553839 32.065 > 1 10 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 > 1 11 S 0.58333333333333 0.66666666666667 0.06242356553839 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.06242356553839 32.065 > 1 13 S 0.08333333333333 0.91666666666667 0.06242356553839 32.065 > 1 14 S 0.33333333333333 0.91666666666667 0.06242356553839 32.065 > 1 15 S 0.58333333333333 0.91666666666667 0.06242356553839 32.065 > 1 16 S 0.83333333333333 0.91666666666667 0.06242356553839 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.56242356553839 32.065 > 17 18 S 0.41666666666667 0.08333333333333 0.56242356553839 32.065 > 17 19 S 0.66666666666667 0.08333333333333 0.56242356553839 32.065 > 17 20 S 0.91666666666667 0.08333333333333 0.56242356553839 32.065 > 17 21 S 0.16666666666667 0.33333333333333 0.56242356553839 32.065 > 17 22 S 0.41666666666667 0.33333333333333 0.56242356553839 32.065 > 17 23 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 > 17 24 S 0.91666666666667 0.33333333333333 0.56242356553839 32.065 > 17 25 S 0.16666666666667 0.58333333333333 0.56242356553839 32.065 > 17 26 S 0.41666666666667 0.58333333333333 0.56242356553839 32.065 > 17 27 S 0.66666666666667 0.58333333333333 0.56242356553839 32.065 > 17 28 S 0.91666666666667 0.58333333333333 0.56242356553839 32.065 > 17 29 S 0.16666666666667 0.83333333333333 0.56242356553839 32.065 > 17 30 S 0.41666666666667 0.83333333333333 0.56242356553839 32.065 > 17 31 S 0.66666666666667 0.83333333333333 0.56242356553839 32.065 > 17 32 S 0.91666666666667 0.83333333333333 0.56242356553839 32.065 > 17 33 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 > 33 34 S 0.25000000000000 0.00000000000000 0.31277805594687 32.065 > 33 35 S 0.50000000000000 0.00000000000000 0.31277805594687 32.065 > 33 36 S 0.75000000000000 0.00000000000000 0.31277805594687 32.065 > 33 37 S 0.00000000000000 0.25000000000000 0.31277805594687 32.065 > 33 38 S 0.25000000000000 0.25000000000000 0.31277805594687 32.065 > 33 39 S 0.50000000000000 0.25000000000000 0.31277805594687 32.065 > 33 40 S 0.75000000000000 0.25000000000000 0.31277805594687 32.065 > 33 41 S 0.00000000000000 0.50000000000000 0.31277805594687 32.065 > 33 42 S 0.25000000000000 0.50000000000000 0.31277805594687 32.065 > 33 43 S 0.50000000000000 0.50000000000000 0.31277805594687 32.065 > 33 44 S 0.75000000000000 0.50000000000000 0.31277805594687 32.065 > 33 45 S 0.00000000000000 0.75000000000000 0.31277805594687 32.065 > 33 46 S 0.25000000000000 0.75000000000000 0.31277805594687 32.065 > 33 47 S 0.50000000000000 0.75000000000000 0.31277805594687 32.065 > 33 48 S 0.75000000000000 0.75000000000000 0.31277805594687 32.065 > 33 49 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 > 49 50 S 0.25000000000000 0.00000000000000 0.81277805594687 32.065 > 49 51 S 0.50000000000000 0.00000000000000 0.81277805594687 32.065 > 49 52 S 0.75000000000000 0.00000000000000 0.81277805594687 32.065 > 49 53 S 0.00000000000000 0.25000000000000 0.81277805594687 32.065 > 49 54 S 0.25000000000000 0.25000000000000 0.81277805594687 32.065 > 49 55 S 0.50000000000000 0.25000000000000 0.81277805594687 32.065 > 49 56 S 0.75000000000000 0.25000000000000 0.81277805594687 32.065 > 49 57 S 0.00000000000000 0.50000000000000 0.81277805594687 32.065 > 49 58 S 0.25000000000000 0.50000000000000 0.81277805594687 32.065 > 49 59 S 0.50000000000000 0.50000000000000 0.81277805594687 32.065 > 49 60 S 0.75000000000000 0.50000000000000 0.81277805594687 32.065 > 49 61 S 0.00000000000000 0.75000000000000 0.81277805594687 32.065 > 49 62 S 0.25000000000000 0.75000000000000 0.81277805594687 32.065 > 49 63 S 0.50000000000000 0.75000000000000 0.81277805594687 32.065 > 49 64 S 0.75000000000000 0.75000000000000 0.81277805594687 32.065 > 49 65 Zn 0.08333333333333 0.16666666666667 0.24993749337254 65.380 > 65 66 Zn 0.33333333333333 0.16666666666667 0.24993749337254 65.380 > 65 67 Zn 0.58333333333333 0.16666666666667 0.24993749337254 65.380 > 65 68 Zn 0.83333333333333 0.16666666666667 0.24993749337254 65.380 > 65 69 Zn 0.08333333333333 0.41666666666667 0.24993749337254 65.380 > 65 70 Zn 0.33333333333333 0.41666666666667 0.24993749337254 65.380 > 65 71 Zn 0.58333333333333 0.41666666666667 0.24993749337254 65.380 > 65 72 Zn 0.83333333333333 0.41666666666667 0.24993749337254 65.380 > 65 73 Zn 0.08333333333333 0.66666666666667 0.24993749337254 65.380 > 65 74 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 > 65 75 Zn 0.58333333333333 0.66666666666667 0.24993749337254 65.380 > 65 76 Zn 0.83333333333333 0.66666666666667 0.24993749337254 65.380 > 65 77 Zn 0.08333333333333 0.91666666666667 0.24993749337254 65.380 > 65 78 Zn 0.33333333333333 0.91666666666667 0.24993749337254 65.380 > 65 79 Zn 0.58333333333333 0.91666666666667 0.24993749337254 65.380 > 65 80 Zn 0.83333333333333 0.91666666666667 0.24993749337254 65.380 > 65 81 Zn 0.16666666666667 0.08333333333333 0.74993749337254 65.380 > 81 82 Zn 0.41666666666667 0.08333333333333 0.74993749337254 65.380 > 81 83 Zn 0.66666666666667 0.08333333333333 0.74993749337254 65.380 > 81 84 Zn 0.91666666666667 0.08333333333333 0.74993749337254 65.380 > 81 85 Zn 0.16666666666667 0.33333333333333 0.74993749337254 65.380 > 81 86 Zn 0.41666666666667 0.33333333333333 0.74993749337254 65.380 > 81 87 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 > 81 88 Zn 0.91666666666667 0.33333333333333 0.74993749337254 65.380 > 81 89 Zn 0.16666666666667 0.58333333333333 0.74993749337254 65.380 > 81 90 Zn 0.41666666666667 0.58333333333333 0.74993749337254 65.380 > 81 91 Zn 0.66666666666667 0.58333333333333 0.74993749337254 65.380 > 81 92 Zn 0.91666666666667 0.58333333333333 0.74993749337254 65.380 > 81 93 Zn 0.16666666666667 0.83333333333333 0.74993749337254 65.380 > 81 94 Zn 0.41666666666667 0.83333333333333 0.74993749337254 65.380 > 81 95 Zn 0.66666666666667 0.83333333333333 0.74993749337254 65.380 > 81 96 Zn 0.91666666666667 0.83333333333333 0.74993749337254 65.380 > 81 97 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 > 97 98 Zn 0.25000000000000 0.00000000000000 0.49986090514220 65.380 > 97 99 Zn 0.50000000000000 0.00000000000000 0.49986090514220 65.380 > 97 100 Zn 0.75000000000000 0.00000000000000 0.49986090514220 65.380 > 97 101 Zn 0.00000000000000 0.25000000000000 0.49986090514220 65.380 > 97 102 Zn 0.25000000000000 0.25000000000000 0.49986090514220 65.380 > 97 103 Zn 0.50000000000000 0.25000000000000 0.49986090514220 65.380 > 97 104 Zn 0.75000000000000 0.25000000000000 0.49986090514220 65.380 > 97 105 Zn 0.00000000000000 0.50000000000000 0.49986090514220 65.380 > 97 106 Zn 0.25000000000000 0.50000000000000 0.49986090514220 65.380 > 97 107 Zn 0.50000000000000 0.50000000000000 0.49986090514220 65.380 > 97 108 Zn 0.75000000000000 0.50000000000000 0.49986090514220 65.380 > 97 109 Zn 0.00000000000000 0.75000000000000 0.49986090514220 65.380 > 97 110 Zn 0.25000000000000 0.75000000000000 0.49986090514220 65.380 > 97 111 Zn 0.50000000000000 0.75000000000000 0.49986090514220 65.380 > 97 112 Zn 0.75000000000000 0.75000000000000 0.49986090514220 65.380 > 97 113 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 > 113 114 Zn 0.25000000000000 0.00000000000000 0.99986090514220 65.380 > 113 115 Zn 0.50000000000000 0.00000000000000 0.99986090514220 65.380 > 113 116 Zn 0.75000000000000 0.00000000000000 0.99986090514220 65.380 > 113 117 Zn 0.00000000000000 0.25000000000000 0.99986090514220 65.380 > 113 118 Zn 0.25000000000000 0.25000000000000 0.99986090514220 65.380 > 113 119 Zn 0.50000000000000 0.25000000000000 0.99986090514220 65.380 > 113 120 Zn 0.75000000000000 0.25000000000000 0.99986090514220 65.380 > 113 121 Zn 0.00000000000000 0.50000000000000 0.99986090514220 65.380 > 113 122 Zn 0.25000000000000 0.50000000000000 0.99986090514220 65.380 > 113 123 Zn 0.50000000000000 0.50000000000000 0.99986090514220 65.380 > 113 124 Zn 0.75000000000000 0.50000000000000 0.99986090514220 65.380 > 113 125 Zn 0.00000000000000 0.75000000000000 0.99986090514220 65.380 > 113 126 Zn 0.25000000000000 0.75000000000000 0.99986090514220 65.380 > 113 127 Zn 0.50000000000000 0.75000000000000 0.99986090514220 65.380 > 113 128 Zn 0.75000000000000 0.75000000000000 0.99986090514220 65.380 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.3276012 -0.0000000 0.0000000 0.0000000 6.3276012 0.0000000 0.0000000 0.0000000 6.1765579 -------------------------- Born effective charges -------------------------- 1 S -1.9717652 0.0000000 0.0000000 0.0000000 -1.9717652 0.0000000 0.0000000 0.0000000 -1.9895235 2 S -1.9717652 0.0000000 0.0000000 0.0000000 -1.9717652 0.0000000 0.0000000 0.0000000 -1.9895235 3 S -1.9677749 -0.0000000 0.0000000 0.0000000 -1.9677749 0.0000000 0.0000000 0.0000000 -1.9778602 4 S -1.9677749 -0.0000000 0.0000000 0.0000000 -1.9677749 0.0000000 0.0000000 0.0000000 -1.9778602 5 Zn 1.9765660 -0.0000000 0.0000000 0.0000000 1.9765660 0.0000000 0.0000000 0.0000000 1.9689959 6 Zn 1.9765660 -0.0000000 0.0000000 0.0000000 1.9765660 0.0000000 0.0000000 0.0000000 1.9689959 7 Zn 1.9629740 0.0000000 0.0000000 0.0000000 1.9629740 0.0000000 0.0000000 0.0000000 1.9983877 8 Zn 1.9629740 0.0000000 0.0000000 0.0000000 1.9629740 0.0000000 0.0000000 0.0000000 1.9983877 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000015 (zzz) -0.00000015 (zzz) -0.00000015 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency 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 23:40:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:40:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.784161494557016 0.000000000000000 0.000000000000000 b -1.892080747278508 3.277179986309264 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): 1 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 2 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 3 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 4 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 5 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 6 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 7 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 8 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.136645978228064 0.000000000000000 0.000000000000000 b -7.568322989114032 13.108719945237056 0.000000000000000 c 0.000000000000000 0.000000000000000 12.388252630000000 Atomic positions (fractional): 1 S 0.08333333333333 0.16666666666667 0.06242356553839 32.065 > 1 2 S 0.33333333333333 0.16666666666667 0.06242356553839 32.065 > 1 3 S 0.58333333333333 0.16666666666667 0.06242356553839 32.065 > 1 4 S 0.83333333333333 0.16666666666667 0.06242356553839 32.065 > 1 5 S 0.08333333333333 0.41666666666667 0.06242356553839 32.065 > 1 6 S 0.33333333333333 0.41666666666667 0.06242356553839 32.065 > 1 7 S 0.58333333333333 0.41666666666667 0.06242356553839 32.065 > 1 8 S 0.83333333333333 0.41666666666667 0.06242356553839 32.065 > 1 9 S 0.08333333333333 0.66666666666667 0.06242356553839 32.065 > 1 10 S 0.33333333333333 0.66666666666667 0.06242356553839 32.065 > 1 11 S 0.58333333333333 0.66666666666667 0.06242356553839 32.065 > 1 12 S 0.83333333333333 0.66666666666667 0.06242356553839 32.065 > 1 13 S 0.08333333333333 0.91666666666667 0.06242356553839 32.065 > 1 14 S 0.33333333333333 0.91666666666667 0.06242356553839 32.065 > 1 15 S 0.58333333333333 0.91666666666667 0.06242356553839 32.065 > 1 16 S 0.83333333333333 0.91666666666667 0.06242356553839 32.065 > 1 17 S 0.16666666666667 0.08333333333333 0.56242356553839 32.065 > 17 18 S 0.41666666666667 0.08333333333333 0.56242356553839 32.065 > 17 19 S 0.66666666666667 0.08333333333333 0.56242356553839 32.065 > 17 20 S 0.91666666666667 0.08333333333333 0.56242356553839 32.065 > 17 21 S 0.16666666666667 0.33333333333333 0.56242356553839 32.065 > 17 22 S 0.41666666666667 0.33333333333333 0.56242356553839 32.065 > 17 23 S 0.66666666666667 0.33333333333333 0.56242356553839 32.065 > 17 24 S 0.91666666666667 0.33333333333333 0.56242356553839 32.065 > 17 25 S 0.16666666666667 0.58333333333333 0.56242356553839 32.065 > 17 26 S 0.41666666666667 0.58333333333333 0.56242356553839 32.065 > 17 27 S 0.66666666666667 0.58333333333333 0.56242356553839 32.065 > 17 28 S 0.91666666666667 0.58333333333333 0.56242356553839 32.065 > 17 29 S 0.16666666666667 0.83333333333333 0.56242356553839 32.065 > 17 30 S 0.41666666666667 0.83333333333333 0.56242356553839 32.065 > 17 31 S 0.66666666666667 0.83333333333333 0.56242356553839 32.065 > 17 32 S 0.91666666666667 0.83333333333333 0.56242356553839 32.065 > 17 33 S 0.00000000000000 0.00000000000000 0.31277805594687 32.065 > 33 34 S 0.25000000000000 0.00000000000000 0.31277805594687 32.065 > 33 35 S 0.50000000000000 0.00000000000000 0.31277805594687 32.065 > 33 36 S 0.75000000000000 0.00000000000000 0.31277805594687 32.065 > 33 37 S 0.00000000000000 0.25000000000000 0.31277805594687 32.065 > 33 38 S 0.25000000000000 0.25000000000000 0.31277805594687 32.065 > 33 39 S 0.50000000000000 0.25000000000000 0.31277805594687 32.065 > 33 40 S 0.75000000000000 0.25000000000000 0.31277805594687 32.065 > 33 41 S 0.00000000000000 0.50000000000000 0.31277805594687 32.065 > 33 42 S 0.25000000000000 0.50000000000000 0.31277805594687 32.065 > 33 43 S 0.50000000000000 0.50000000000000 0.31277805594687 32.065 > 33 44 S 0.75000000000000 0.50000000000000 0.31277805594687 32.065 > 33 45 S 0.00000000000000 0.75000000000000 0.31277805594687 32.065 > 33 46 S 0.25000000000000 0.75000000000000 0.31277805594687 32.065 > 33 47 S 0.50000000000000 0.75000000000000 0.31277805594687 32.065 > 33 48 S 0.75000000000000 0.75000000000000 0.31277805594687 32.065 > 33 49 S 0.00000000000000 0.00000000000000 0.81277805594687 32.065 > 49 50 S 0.25000000000000 0.00000000000000 0.81277805594687 32.065 > 49 51 S 0.50000000000000 0.00000000000000 0.81277805594687 32.065 > 49 52 S 0.75000000000000 0.00000000000000 0.81277805594687 32.065 > 49 53 S 0.00000000000000 0.25000000000000 0.81277805594687 32.065 > 49 54 S 0.25000000000000 0.25000000000000 0.81277805594687 32.065 > 49 55 S 0.50000000000000 0.25000000000000 0.81277805594687 32.065 > 49 56 S 0.75000000000000 0.25000000000000 0.81277805594687 32.065 > 49 57 S 0.00000000000000 0.50000000000000 0.81277805594687 32.065 > 49 58 S 0.25000000000000 0.50000000000000 0.81277805594687 32.065 > 49 59 S 0.50000000000000 0.50000000000000 0.81277805594687 32.065 > 49 60 S 0.75000000000000 0.50000000000000 0.81277805594687 32.065 > 49 61 S 0.00000000000000 0.75000000000000 0.81277805594687 32.065 > 49 62 S 0.25000000000000 0.75000000000000 0.81277805594687 32.065 > 49 63 S 0.50000000000000 0.75000000000000 0.81277805594687 32.065 > 49 64 S 0.75000000000000 0.75000000000000 0.81277805594687 32.065 > 49 65 Zn 0.08333333333333 0.16666666666667 0.24993749337254 65.380 > 65 66 Zn 0.33333333333333 0.16666666666667 0.24993749337254 65.380 > 65 67 Zn 0.58333333333333 0.16666666666667 0.24993749337254 65.380 > 65 68 Zn 0.83333333333333 0.16666666666667 0.24993749337254 65.380 > 65 69 Zn 0.08333333333333 0.41666666666667 0.24993749337254 65.380 > 65 70 Zn 0.33333333333333 0.41666666666667 0.24993749337254 65.380 > 65 71 Zn 0.58333333333333 0.41666666666667 0.24993749337254 65.380 > 65 72 Zn 0.83333333333333 0.41666666666667 0.24993749337254 65.380 > 65 73 Zn 0.08333333333333 0.66666666666667 0.24993749337254 65.380 > 65 74 Zn 0.33333333333333 0.66666666666667 0.24993749337254 65.380 > 65 75 Zn 0.58333333333333 0.66666666666667 0.24993749337254 65.380 > 65 76 Zn 0.83333333333333 0.66666666666667 0.24993749337254 65.380 > 65 77 Zn 0.08333333333333 0.91666666666667 0.24993749337254 65.380 > 65 78 Zn 0.33333333333333 0.91666666666667 0.24993749337254 65.380 > 65 79 Zn 0.58333333333333 0.91666666666667 0.24993749337254 65.380 > 65 80 Zn 0.83333333333333 0.91666666666667 0.24993749337254 65.380 > 65 81 Zn 0.16666666666667 0.08333333333333 0.74993749337254 65.380 > 81 82 Zn 0.41666666666667 0.08333333333333 0.74993749337254 65.380 > 81 83 Zn 0.66666666666667 0.08333333333333 0.74993749337254 65.380 > 81 84 Zn 0.91666666666667 0.08333333333333 0.74993749337254 65.380 > 81 85 Zn 0.16666666666667 0.33333333333333 0.74993749337254 65.380 > 81 86 Zn 0.41666666666667 0.33333333333333 0.74993749337254 65.380 > 81 87 Zn 0.66666666666667 0.33333333333333 0.74993749337254 65.380 > 81 88 Zn 0.91666666666667 0.33333333333333 0.74993749337254 65.380 > 81 89 Zn 0.16666666666667 0.58333333333333 0.74993749337254 65.380 > 81 90 Zn 0.41666666666667 0.58333333333333 0.74993749337254 65.380 > 81 91 Zn 0.66666666666667 0.58333333333333 0.74993749337254 65.380 > 81 92 Zn 0.91666666666667 0.58333333333333 0.74993749337254 65.380 > 81 93 Zn 0.16666666666667 0.83333333333333 0.74993749337254 65.380 > 81 94 Zn 0.41666666666667 0.83333333333333 0.74993749337254 65.380 > 81 95 Zn 0.66666666666667 0.83333333333333 0.74993749337254 65.380 > 81 96 Zn 0.91666666666667 0.83333333333333 0.74993749337254 65.380 > 81 97 Zn 0.00000000000000 0.00000000000000 0.49986090514220 65.380 > 97 98 Zn 0.25000000000000 0.00000000000000 0.49986090514220 65.380 > 97 99 Zn 0.50000000000000 0.00000000000000 0.49986090514220 65.380 > 97 100 Zn 0.75000000000000 0.00000000000000 0.49986090514220 65.380 > 97 101 Zn 0.00000000000000 0.25000000000000 0.49986090514220 65.380 > 97 102 Zn 0.25000000000000 0.25000000000000 0.49986090514220 65.380 > 97 103 Zn 0.50000000000000 0.25000000000000 0.49986090514220 65.380 > 97 104 Zn 0.75000000000000 0.25000000000000 0.49986090514220 65.380 > 97 105 Zn 0.00000000000000 0.50000000000000 0.49986090514220 65.380 > 97 106 Zn 0.25000000000000 0.50000000000000 0.49986090514220 65.380 > 97 107 Zn 0.50000000000000 0.50000000000000 0.49986090514220 65.380 > 97 108 Zn 0.75000000000000 0.50000000000000 0.49986090514220 65.380 > 97 109 Zn 0.00000000000000 0.75000000000000 0.49986090514220 65.380 > 97 110 Zn 0.25000000000000 0.75000000000000 0.49986090514220 65.380 > 97 111 Zn 0.50000000000000 0.75000000000000 0.49986090514220 65.380 > 97 112 Zn 0.75000000000000 0.75000000000000 0.49986090514220 65.380 > 97 113 Zn 0.00000000000000 0.00000000000000 0.99986090514220 65.380 > 113 114 Zn 0.25000000000000 0.00000000000000 0.99986090514220 65.380 > 113 115 Zn 0.50000000000000 0.00000000000000 0.99986090514220 65.380 > 113 116 Zn 0.75000000000000 0.00000000000000 0.99986090514220 65.380 > 113 117 Zn 0.00000000000000 0.25000000000000 0.99986090514220 65.380 > 113 118 Zn 0.25000000000000 0.25000000000000 0.99986090514220 65.380 > 113 119 Zn 0.50000000000000 0.25000000000000 0.99986090514220 65.380 > 113 120 Zn 0.75000000000000 0.25000000000000 0.99986090514220 65.380 > 113 121 Zn 0.00000000000000 0.50000000000000 0.99986090514220 65.380 > 113 122 Zn 0.25000000000000 0.50000000000000 0.99986090514220 65.380 > 113 123 Zn 0.50000000000000 0.50000000000000 0.99986090514220 65.380 > 113 124 Zn 0.75000000000000 0.50000000000000 0.99986090514220 65.380 > 113 125 Zn 0.00000000000000 0.75000000000000 0.99986090514220 65.380 > 113 126 Zn 0.25000000000000 0.75000000000000 0.99986090514220 65.380 > 113 127 Zn 0.50000000000000 0.75000000000000 0.99986090514220 65.380 > 113 128 Zn 0.75000000000000 0.75000000000000 0.99986090514220 65.380 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.3276012 -0.0000000 0.0000000 0.0000000 6.3276012 0.0000000 0.0000000 0.0000000 6.1765579 -------------------------- Born effective charges -------------------------- 1 S -1.9717652 0.0000000 0.0000000 0.0000000 -1.9717652 0.0000000 0.0000000 0.0000000 -1.9895235 2 S -1.9717652 0.0000000 0.0000000 0.0000000 -1.9717652 0.0000000 0.0000000 0.0000000 -1.9895235 3 S -1.9677749 -0.0000000 0.0000000 0.0000000 -1.9677749 0.0000000 0.0000000 0.0000000 -1.9778602 4 S -1.9677749 -0.0000000 0.0000000 0.0000000 -1.9677749 0.0000000 0.0000000 0.0000000 -1.9778602 5 Zn 1.9765660 -0.0000000 0.0000000 0.0000000 1.9765660 0.0000000 0.0000000 0.0000000 1.9689959 6 Zn 1.9765660 -0.0000000 0.0000000 0.0000000 1.9765660 0.0000000 0.0000000 0.0000000 1.9689959 7 Zn 1.9629740 0.0000000 0.0000000 0.0000000 1.9629740 0.0000000 0.0000000 0.0000000 1.9983877 8 Zn 1.9629740 0.0000000 0.0000000 0.0000000 1.9629740 0.0000000 0.0000000 0.0000000 1.9983877 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000015 (zzz) -0.00000015 (zzz) -0.00000015 (zzz) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 15 15 4 ] 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: 0.78, Number of G-points: 277, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/81) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 -0.000) 0.000 1.663 ( -0.000 0.000 0.000) 0.000 1.703 ( -0.000 0.000 0.000) 0.000 1.703 ( 0.000 -0.000 -0.000) 0.000 2.076 ( -0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 -0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 5.854 ( 0.000 0.000 -0.000) 0.000 8.374 ( 0.000 0.000 0.000) 0.000 8.442 ( 0.000 0.000 0.000) 0.000 8.442 ( 0.000 -0.000 0.000) 0.000 8.516 ( 0.000 -0.000 0.000) 0.000 8.516 ( -0.000 0.000 0.000) 0.000 8.664 ( 0.000 0.000 0.000) 0.000 8.664 ( 0.000 0.000 -0.000) 0.000 8.752 ( -0.000 0.000 -0.000) 0.000 8.752 ( 0.000 0.000 0.000) 0.000 10.112 ( 0.000 0.000 0.000) 0.000 10.123 ( 0.000 0.000 0.000) 0.000 10.166 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/81) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 22.256 12.850 0.000) 25.699 0.527 ( 21.907 12.648 0.000) 25.296 1.125 ( 46.725 26.977 0.000) 53.954 1.733 ( 5.733 3.310 0.000) 6.620 1.777 ( 6.073 3.506 0.000) 7.012 1.938 ( 19.910 11.495 0.000) 22.990 1.961 ( 19.307 11.147 0.000) 22.294 2.137 ( 4.874 2.814 0.000) 5.628 2.299 ( 17.311 9.994 0.000) 19.989 4.203 ( -0.075 -0.043 0.000) 0.086 4.261 ( -0.332 -0.192 0.000) 0.383 5.805 ( -3.919 -2.263 0.000) 4.526 8.392 ( 1.583 0.914 0.000) 1.828 8.455 ( 1.287 0.743 0.000) 1.487 8.552 ( 2.717 1.569 0.000) 3.137 8.601 ( 6.673 3.852 0.000) 7.705 8.683 ( 1.643 0.949 0.000) 1.897 8.736 ( 5.764 3.328 0.000) 6.655 8.784 ( 2.620 1.513 0.000) 3.026 8.821 ( 5.633 3.252 0.000) 6.505 10.099 ( -1.778 -1.026 0.000) 2.053 10.111 ( -0.046 -0.026 0.000) 0.053 10.140 ( -2.037 -1.176 0.000) 2.352 10.194 ( -0.749 -0.432 0.000) 0.865 ======================= Grid point 2 (3/81) ======================= q-point: ( 0.13 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 19.546 11.285 0.000) 22.570 1.030 ( 20.853 12.039 0.000) 24.079 1.915 ( 9.317 5.379 0.000) 10.758 1.962 ( 9.023 5.210 0.000) 10.419 2.157 ( 38.276 22.099 0.000) 44.198 2.283 ( 7.031 4.059 0.000) 8.118 2.423 ( 18.320 10.577 0.000) 21.154 2.449 ( 21.361 12.333 0.000) 24.666 2.779 ( 21.181 12.229 0.000) 24.457 4.267 ( 6.886 3.975 0.000) 7.951 4.313 ( 6.175 3.565 0.000) 7.131 5.695 ( -4.789 -2.765 0.000) 5.530 8.448 ( 3.121 1.802 0.000) 3.604 8.505 ( 2.876 1.661 0.000) 3.321 8.632 ( 3.963 2.288 0.000) 4.576 8.740 ( 3.209 1.853 0.000) 3.706 8.790 ( 8.494 4.904 0.000) 9.808 8.869 ( 4.442 2.564 0.000) 5.129 8.902 ( 7.569 4.370 0.000) 8.740 8.984 ( 7.533 4.349 0.000) 8.698 10.054 ( -1.701 -0.982 0.000) 1.964 10.084 ( -2.214 -1.278 0.000) 2.556 10.116 ( 0.456 0.264 0.000) 0.527 10.174 ( -0.804 -0.464 0.000) 0.928 ======================= Grid point 3 (4/81) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 15.598 9.006 0.000) 18.011 1.497 ( 18.795 10.851 0.000) 21.702 2.146 ( 9.882 5.705 0.000) 11.410 2.173 ( 8.413 4.858 0.000) 9.715 2.444 ( 6.347 3.664 0.000) 7.328 2.628 ( 7.078 4.086 0.000) 8.173 2.689 ( 4.986 2.879 0.000) 5.758 3.190 ( 28.951 16.715 0.000) 33.430 3.220 ( 22.061 12.737 0.000) 25.474 4.553 ( 16.741 9.666 0.000) 19.331 4.584 ( 16.475 9.512 0.000) 19.023 5.618 ( -1.003 -0.579 0.000) 1.159 8.537 ( 4.393 2.536 0.000) 5.072 8.583 ( 3.629 2.095 0.000) 4.190 8.732 ( 4.473 2.583 0.000) 5.165 8.829 ( 4.249 2.453 0.000) 4.907 8.968 ( 6.265 3.617 0.000) 7.234 8.985 ( 5.269 3.042 0.000) 6.084 9.063 ( 5.798 3.347 0.000) 6.695 9.144 ( 5.581 3.222 0.000) 6.445 10.028 ( -0.664 -0.383 0.000) 0.767 10.040 ( -1.464 -0.845 0.000) 1.690 10.132 ( 0.439 0.254 0.000) 0.507 10.168 ( 0.740 0.427 0.000) 0.855 ======================= Grid point 4 (5/81) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 10.635 6.140 0.000) 12.280 1.902 ( 15.238 8.797 0.000) 17.595 2.339 ( 5.815 3.357 0.000) 6.715 2.360 ( 7.682 4.435 0.000) 8.870 2.570 ( 4.219 2.436 0.000) 4.872 2.689 ( -0.511 -0.295 0.000) 0.590 2.720 ( -0.572 -0.330 0.000) 0.661 3.435 ( 5.015 2.895 0.000) 5.790 4.001 ( 31.066 17.936 0.000) 35.872 4.987 ( 18.827 10.870 0.000) 21.740 5.030 ( 20.070 11.588 0.000) 23.175 5.667 ( 5.107 2.948 0.000) 5.897 8.649 ( 4.925 2.843 0.000) 5.687 8.669 ( 3.584 2.069 0.000) 4.139 8.839 ( 4.512 2.605 0.000) 5.210 8.933 ( 4.408 2.545 0.000) 5.090 9.082 ( 3.632 2.097 0.000) 4.194 9.109 ( 5.166 2.983 0.000) 5.966 9.170 ( 3.401 1.963 0.000) 3.927 9.239 ( 2.682 1.549 0.000) 3.097 9.996 ( -2.085 -1.204 0.000) 2.408 10.022 ( -0.559 -0.323 0.000) 0.645 10.131 ( -0.269 -0.156 0.000) 0.311 10.204 ( 1.718 0.992 0.000) 1.984 ======================= Grid point 5 (6/81) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 5.898 3.405 0.000) 6.810 2.182 ( 7.852 4.534 0.000) 9.067 2.440 ( 2.938 1.696 0.000) 3.392 2.499 ( 3.973 2.294 0.000) 4.588 2.636 ( -3.218 -1.858 0.000) 3.716 2.643 ( 2.131 1.231 0.000) 2.461 2.745 ( 3.753 2.167 0.000) 4.333 3.473 ( -1.077 -0.622 0.000) 1.243 4.654 ( 24.538 14.167 0.000) 28.334 5.386 ( 14.243 8.223 0.000) 16.447 5.480 ( 17.640 10.184 0.000) 20.369 5.838 ( 8.894 5.135 0.000) 10.269 8.748 ( 3.114 1.798 0.000) 3.595 8.759 ( 4.227 2.441 0.000) 4.881 8.939 ( 3.959 2.286 0.000) 4.572 9.030 ( 3.693 2.132 0.000) 4.264 9.149 ( 2.161 1.248 0.000) 2.496 9.222 ( 4.304 2.485 0.000) 4.970 9.230 ( 1.856 1.071 0.000) 2.143 9.285 ( 1.608 0.928 0.000) 1.857 9.932 ( -3.382 -1.953 0.000) 3.905 9.995 ( -1.901 -1.098 0.000) 2.196 10.120 ( -0.706 -0.408 0.000) 0.815 10.228 ( 0.087 0.050 0.000) 0.100 ======================= Grid point 6 (7/81) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 2.512 1.451 0.000) 2.901 2.270 ( 0.680 0.393 0.000) 0.785 2.487 ( 1.251 0.722 0.000) 1.444 2.552 ( 0.914 0.528 0.000) 1.056 2.561 ( -2.853 -1.647 0.000) 3.295 2.673 ( 0.451 0.261 0.000) 0.521 2.904 ( 8.878 5.126 0.000) 10.252 3.410 ( -3.997 -2.308 0.000) 4.616 5.154 ( 17.944 10.360 0.000) 20.720 5.626 ( 5.861 3.384 0.000) 6.767 5.835 ( 12.190 7.038 0.000) 14.076 6.053 ( 8.580 4.953 0.000) 9.907 8.812 ( 2.208 1.275 0.000) 2.550 8.839 ( 2.529 1.460 0.000) 2.920 9.019 ( 2.746 1.585 0.000) 3.171 9.102 ( 2.402 1.387 0.000) 2.774 9.187 ( 1.224 0.707 0.000) 1.414 9.267 ( 1.389 0.802 0.000) 1.604 9.307 ( 2.854 1.648 0.000) 3.296 9.325 ( 1.748 1.009 0.000) 2.019 9.844 ( -3.772 -2.178 0.000) 4.356 9.937 ( -2.735 -1.579 0.000) 3.158 10.101 ( -0.727 -0.420 0.000) 0.840 10.208 ( -1.681 -0.970 0.000) 1.941 ======================= Grid point 7 (8/81) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.629 0.363 0.000) 0.726 2.265 ( -0.391 -0.226 0.000) 0.452 2.506 ( 0.442 0.255 0.000) 0.510 2.512 ( -1.130 -0.652 0.000) 1.304 2.559 ( -0.019 -0.011 0.000) 0.021 2.672 ( -0.225 -0.130 0.000) 0.260 3.115 ( 8.475 4.893 0.000) 9.786 3.290 ( -6.260 -3.614 0.000) 7.228 5.493 ( 10.715 6.186 0.000) 12.373 5.661 ( -2.716 -1.568 0.000) 3.136 6.035 ( 4.445 2.566 0.000) 5.133 6.202 ( 3.491 2.015 0.000) 4.031 8.848 ( 0.813 0.469 0.000) 0.938 8.877 ( 0.773 0.446 0.000) 0.892 9.064 ( 0.987 0.570 0.000) 1.140 9.140 ( 0.829 0.479 0.000) 0.957 9.211 ( 0.691 0.399 0.000) 0.798 9.291 ( 0.547 0.316 0.000) 0.631 9.353 ( 1.001 0.578 0.000) 1.156 9.357 ( 0.774 0.447 0.000) 0.894 9.775 ( -1.711 -0.988 0.000) 1.976 9.884 ( -1.419 -0.819 0.000) 1.639 10.093 ( 0.035 0.020 0.000) 0.041 10.165 ( -1.426 -0.823 0.000) 1.647 ======================= Grid point 16 (9/81) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 12.073 20.911 0.000) 24.146 0.953 ( 13.950 24.163 0.000) 27.901 1.786 ( 14.799 25.633 0.000) 29.599 1.921 ( 6.767 11.721 0.000) 13.534 2.032 ( 15.892 27.526 0.000) 31.784 2.217 ( 6.643 11.505 0.000) 13.285 2.266 ( 10.521 18.223 0.000) 21.042 2.310 ( 8.618 14.927 0.000) 17.236 2.626 ( 11.647 20.174 0.000) 23.294 4.230 ( 2.264 3.921 0.000) 4.528 4.281 ( 1.942 3.363 0.000) 3.884 5.725 ( -2.910 -5.041 0.000) 5.821 8.429 ( 1.548 2.680 0.000) 3.095 8.509 ( 2.162 3.745 0.000) 4.324 8.599 ( 2.364 4.094 0.000) 4.728 8.731 ( 4.237 7.338 0.000) 8.473 8.731 ( 2.014 3.489 0.000) 4.029 8.814 ( 2.809 4.866 0.000) 5.618 8.886 ( 4.122 7.139 0.000) 8.244 8.927 ( 3.989 6.908 0.000) 7.977 10.068 ( -1.037 -1.796 0.000) 2.074 10.100 ( -1.371 -2.374 0.000) 2.741 10.112 ( 0.098 0.169 0.000) 0.195 10.173 ( -0.824 -1.427 0.000) 1.648 ======================= Grid point 17 (10/81) ======================= q-point: ( 0.13 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 15.058 16.294 0.000) 22.186 1.416 ( 9.599 24.536 0.000) 26.347 2.121 ( 8.525 11.299 0.000) 14.154 2.158 ( 3.956 15.982 0.000) 16.465 2.426 ( 5.526 9.387 0.000) 10.893 2.552 ( 6.713 9.348 0.000) 11.509 2.599 ( 8.731 6.813 0.000) 11.075 2.837 ( 30.661 28.346 0.000) 41.756 3.043 ( 14.682 12.827 0.000) 19.496 4.411 ( 10.505 10.605 0.000) 14.927 4.446 ( 9.888 9.883 0.000) 13.980 5.631 ( -2.227 -2.939 0.000) 3.687 8.500 ( 3.026 3.330 0.000) 4.500 8.593 ( 1.450 6.394 0.000) 6.556 8.706 ( 3.721 5.230 0.000) 6.419 8.814 ( 2.286 5.053 0.000) 5.546 8.881 ( 6.359 3.814 0.000) 7.415 8.934 ( 4.611 4.170 0.000) 6.217 9.032 ( 3.846 7.014 0.000) 7.999 9.080 ( 5.737 4.642 0.000) 7.380 10.036 ( -0.898 -0.743 0.000) 1.165 10.055 ( -1.378 -1.447 0.000) 1.998 10.118 ( 0.504 -0.390 0.000) 0.637 10.150 ( 0.424 -1.270 0.000) 1.339 ======================= Grid point 18 (11/81) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 14.434 12.895 0.000) 19.355 1.779 ( 4.434 22.561 0.000) 22.992 2.349 ( 3.615 11.880 0.000) 12.417 2.374 ( 2.389 14.669 0.000) 14.862 2.584 ( 1.958 7.876 0.000) 8.115 2.670 ( 2.693 0.584 0.000) 2.755 2.723 ( 1.399 2.365 0.000) 2.748 3.344 ( 9.272 4.820 0.000) 10.450 3.648 ( 30.410 22.072 0.000) 37.576 4.786 ( 16.754 12.871 0.000) 21.127 4.812 ( 17.354 12.375 0.000) 21.314 5.616 ( 2.425 0.597 0.000) 2.497 8.600 ( 4.107 3.648 0.000) 5.494 8.685 ( 0.845 7.346 0.000) 7.394 8.822 ( 2.778 6.053 0.000) 6.660 8.909 ( 2.595 4.895 0.000) 5.540 9.028 ( 6.220 2.698 0.000) 6.780 9.039 ( 3.795 1.911 0.000) 4.250 9.155 ( 2.998 5.212 0.000) 6.012 9.205 ( 3.975 3.076 0.000) 5.027 10.018 ( -1.609 -0.839 0.000) 1.815 10.021 ( -0.249 -0.903 0.000) 0.936 10.114 ( 0.739 -1.930 0.000) 2.067 10.173 ( 2.180 0.108 0.000) 2.183 ======================= Grid point 19 (12/81) ======================= q-point: ( 0.27 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( -0.271 18.664 0.000) 18.666 2.089 ( 10.210 10.318 0.000) 14.515 2.484 ( -0.365 8.909 0.000) 8.916 2.518 ( 0.206 8.204 0.000) 8.206 2.640 ( -0.322 2.055 0.000) 2.080 2.723 ( 1.412 4.540 0.000) 4.755 2.751 ( -3.091 7.715 0.000) 8.311 3.464 ( 2.106 0.252 0.000) 2.121 4.346 ( 26.793 15.766 0.000) 31.088 5.206 ( 16.162 10.285 0.000) 19.157 5.258 ( 18.812 10.632 0.000) 21.609 5.726 ( 7.667 2.646 0.000) 8.110 8.712 ( 4.142 3.486 0.000) 5.414 8.769 ( 0.355 7.074 0.000) 7.083 8.923 ( 2.157 5.049 0.000) 5.490 8.998 ( 2.679 3.248 0.000) 4.210 9.105 ( 2.843 0.004 0.000) 2.843 9.149 ( 4.663 1.603 0.000) 4.931 9.243 ( 1.459 4.482 0.000) 4.713 9.292 ( 2.013 4.340 0.000) 4.784 9.968 ( -2.662 -1.428 0.000) 3.021 10.005 ( -0.710 -1.271 0.000) 1.456 10.109 ( 0.697 -1.764 0.000) 1.897 10.208 ( 1.728 -0.667 0.000) 1.852 ======================= Grid point 20 (13/81) ======================= q-point: ( 0.33 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -4.310 16.055 0.000) 16.624 2.277 ( 1.621 5.468 0.000) 5.703 2.516 ( -0.880 0.057 0.000) 0.882 2.564 ( -1.864 5.912 0.000) 6.199 2.669 ( -2.377 8.055 0.000) 8.398 2.770 ( -4.967 9.681 0.000) 10.881 2.830 ( 4.819 6.678 0.000) 8.236 3.449 ( -2.452 -1.439 0.000) 2.843 4.908 ( 21.611 10.736 0.000) 24.131 5.524 ( 10.130 5.146 0.000) 11.362 5.659 ( 15.662 7.356 0.000) 17.303 5.917 ( 10.376 2.370 0.000) 10.644 8.806 ( 2.597 2.952 0.000) 3.932 8.841 ( 0.205 6.114 0.000) 6.117 8.998 ( 1.869 2.655 0.000) 3.247 9.069 ( 2.596 1.563 0.000) 3.031 9.145 ( 2.658 -1.314 0.000) 2.965 9.225 ( 2.897 0.324 0.000) 2.915 9.299 ( -0.263 4.398 0.000) 4.406 9.373 ( 1.047 6.258 0.000) 6.345 9.896 ( -3.813 -1.378 0.000) 4.054 9.967 ( -2.032 -1.087 0.000) 2.304 10.100 ( 0.062 -1.324 0.000) 1.325 10.212 ( -0.057 -1.447 0.000) 1.448 ======================= Grid point 21 (14/81) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( -6.443 14.044 0.000) 15.452 2.300 ( -2.441 3.327 0.000) 4.126 2.486 ( -0.333 -2.532 0.000) 2.554 2.586 ( -3.405 7.379 0.000) 8.127 2.690 ( -5.701 10.056 0.000) 11.560 2.773 ( -5.392 9.005 0.000) 10.496 3.020 ( 8.181 6.206 0.000) 10.268 3.360 ( -5.267 -2.473 0.000) 5.818 5.322 ( 15.455 6.256 0.000) 16.673 5.653 ( 1.987 -0.688 0.000) 2.102 5.938 ( 9.468 3.087 0.000) 9.959 6.104 ( 8.363 -0.043 0.000) 8.363 8.861 ( 0.713 2.334 0.000) 2.440 8.894 ( -0.705 4.919 0.000) 4.969 9.042 ( 1.585 -0.000 0.000) 1.585 9.121 ( 1.688 1.050 0.000) 1.988 9.180 ( 2.994 -1.207 0.000) 3.228 9.255 ( 1.533 -2.427 0.000) 2.870 9.326 ( -1.402 4.076 0.000) 4.311 9.449 ( -0.270 6.726 0.000) 6.731 9.817 ( -3.643 -0.448 0.000) 3.670 9.921 ( -2.591 0.578 0.000) 2.655 10.088 ( 0.038 -0.822 0.000) 0.823 10.184 ( -1.358 -0.925 0.000) 1.643 ======================= Grid point 22 (15/81) ======================= q-point: ( 0.47 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -7.477 12.950 0.000) 14.954 2.292 ( -2.140 3.707 0.000) 4.281 2.468 ( 1.050 -1.819 0.000) 2.100 2.594 ( -4.146 7.181 0.000) 8.292 2.688 ( -6.020 10.427 0.000) 12.041 2.770 ( -5.263 9.115 0.000) 10.525 3.213 ( -0.578 1.002 0.000) 1.157 3.216 ( -0.132 0.228 0.000) 0.264 5.551 ( 1.610 -2.788 0.000) 3.220 5.606 ( 0.645 -1.117 0.000) 1.289 6.040 ( 1.135 -1.965 0.000) 2.269 6.181 ( 2.276 -3.943 0.000) 4.553 8.880 ( -0.839 1.454 0.000) 1.679 8.913 ( -2.317 4.014 0.000) 4.635 9.055 ( 0.882 -1.528 0.000) 1.765 9.142 ( -0.359 0.622 0.000) 0.718 9.217 ( 0.269 -0.466 0.000) 0.538 9.239 ( 3.119 -5.403 0.000) 6.239 9.335 ( -2.098 3.634 0.000) 4.196 9.485 ( -3.221 5.578 0.000) 6.441 9.778 ( -0.769 1.332 0.000) 1.538 9.899 ( -1.400 2.425 0.000) 2.800 10.085 ( 0.451 -0.781 0.000) 0.902 10.163 ( -0.419 0.725 0.000) 0.837 ======================= Grid point 33 (16/81) ======================= q-point: ( 0.13 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 9.968 17.265 0.000) 19.936 1.899 ( 12.275 21.262 0.000) 24.551 2.385 ( 7.695 13.329 0.000) 15.391 2.479 ( 8.186 14.178 0.000) 16.372 2.582 ( 2.306 3.994 0.000) 4.612 2.639 ( 0.729 1.262 0.000) 1.458 2.738 ( 4.647 8.048 0.000) 9.294 3.266 ( 5.602 9.702 0.000) 11.203 3.470 ( 17.986 31.152 0.000) 35.972 4.696 ( 9.759 16.904 0.000) 19.519 4.714 ( 9.261 16.040 0.000) 18.522 5.598 ( 0.074 0.128 0.000) 0.148 8.582 ( 2.679 4.640 0.000) 5.358 8.732 ( 3.784 6.554 0.000) 7.568 8.837 ( 4.122 7.140 0.000) 8.244 8.925 ( 2.975 5.153 0.000) 5.950 8.962 ( 2.610 4.520 0.000) 5.219 9.013 ( 1.966 3.405 0.000) 3.932 9.166 ( 2.468 4.275 0.000) 4.937 9.172 ( 3.660 6.338 0.000) 7.319 10.019 ( -0.709 -1.228 0.000) 1.418 10.032 ( -0.421 -0.730 0.000) 0.843 10.089 ( -0.984 -1.705 0.000) 1.968 10.150 ( 0.444 0.770 0.000) 0.889 ======================= Grid point 34 (17/81) ======================= q-point: ( 0.20 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 10.167 13.774 0.000) 17.120 2.251 ( 2.930 21.589 0.000) 21.787 2.568 ( -1.981 2.091 0.000) 2.880 2.617 ( -0.662 6.790 0.000) 6.823 2.651 ( 3.504 4.876 0.000) 6.005 2.748 ( 5.000 10.976 0.000) 12.061 2.897 ( 0.652 11.870 0.000) 11.888 3.413 ( 4.150 2.398 0.000) 4.793 4.090 ( 21.412 21.381 0.000) 30.260 5.062 ( 12.889 13.723 0.000) 18.827 5.079 ( 14.141 14.038 0.000) 19.926 5.644 ( 3.840 2.080 0.000) 4.367 8.685 ( 3.481 4.683 0.000) 5.835 8.843 ( 0.974 6.914 0.000) 6.982 8.962 ( 0.870 7.444 0.000) 7.495 9.001 ( 1.072 3.394 0.000) 3.559 9.065 ( 2.821 1.148 0.000) 3.045 9.080 ( 4.727 2.266 0.000) 5.242 9.256 ( 2.787 4.966 0.000) 5.695 9.296 ( 3.124 5.724 0.000) 6.521 9.987 ( -1.148 -1.919 0.000) 2.237 10.013 ( -1.322 0.092 0.000) 1.325 10.071 ( 0.954 -1.869 0.000) 2.098 10.168 ( 1.392 -0.679 0.000) 1.548 ======================= Grid point 35 (18/81) ======================= q-point: ( 0.27 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( 4.596 10.125 0.000) 11.119 2.458 ( -2.831 20.105 0.000) 20.304 2.522 ( -1.662 -2.528 0.000) 3.026 2.627 ( -0.053 2.484 0.000) 2.485 2.787 ( -0.032 11.158 0.000) 11.158 2.908 ( -0.271 12.398 0.000) 12.401 2.988 ( -4.435 12.697 0.000) 13.450 3.461 ( 0.196 -0.160 0.000) 0.253 4.645 ( 20.919 13.804 0.000) 25.063 5.398 ( 11.272 8.532 0.000) 14.137 5.465 ( 15.027 9.844 0.000) 17.964 5.766 ( 7.831 1.128 0.000) 7.912 8.791 ( 3.034 4.246 0.000) 5.219 8.913 ( 0.150 5.332 0.000) 5.334 9.021 ( -0.770 4.762 0.000) 4.824 9.046 ( 1.468 1.221 0.000) 1.909 9.102 ( 1.435 0.571 0.000) 1.545 9.185 ( 3.410 1.901 0.000) 3.904 9.354 ( 0.933 6.330 0.000) 6.398 9.399 ( 2.599 5.438 0.000) 6.027 9.938 ( -2.285 -1.710 0.000) 2.854 9.994 ( -1.476 0.972 0.000) 1.768 10.074 ( 1.013 -1.433 0.000) 1.755 10.181 ( 1.479 -1.732 0.000) 2.278 ======================= Grid point 36 (19/81) ======================= q-point: ( 0.33 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -2.536 5.910 0.000) 6.431 2.470 ( -0.980 -2.765 0.000) 2.933 2.557 ( -8.498 19.193 0.000) 20.990 2.692 ( 1.655 4.929 0.000) 5.200 2.887 ( -1.896 11.721 0.000) 11.873 3.003 ( -4.625 11.918 0.000) 12.784 3.017 ( -2.573 11.148 0.000) 11.441 3.423 ( -3.709 -0.945 0.000) 3.827 5.097 ( 17.483 8.097 0.000) 19.267 5.596 ( 4.595 2.192 0.000) 5.091 5.784 ( 11.938 5.051 0.000) 12.963 5.929 ( 9.944 -1.200 0.000) 10.016 8.869 ( 1.379 3.177 0.000) 3.463 8.965 ( 0.490 3.925 0.000) 3.955 9.042 ( -1.505 3.369 0.000) 3.690 9.081 ( 2.536 -0.600 0.000) 2.606 9.138 ( 1.623 1.210 0.000) 2.024 9.227 ( 0.459 -0.295 0.000) 0.546 9.403 ( -1.550 5.069 0.000) 5.300 9.499 ( 1.778 5.837 0.000) 6.102 9.877 ( -3.171 -0.458 0.000) 3.204 9.980 ( -2.201 2.670 0.000) 3.461 10.073 ( 0.496 -1.238 0.000) 1.334 10.186 ( 0.431 -0.583 0.000) 0.725 ======================= Grid point 37 (20/81) ======================= q-point: ( 0.40 0.13 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( -3.338 4.872 0.000) 5.906 2.437 ( 0.235 -2.193 0.000) 2.205 2.579 ( -10.254 18.486 0.000) 21.140 2.741 ( -2.549 6.393 0.000) 6.883 2.934 ( -6.660 12.834 0.000) 14.459 3.003 ( -7.470 12.536 0.000) 14.593 3.156 ( 5.400 6.799 0.000) 8.682 3.317 ( -6.808 -1.278 0.000) 6.926 5.412 ( 11.357 2.648 0.000) 11.662 5.610 ( -1.876 -2.824 0.000) 3.390 5.967 ( 5.473 -0.037 0.000) 5.473 6.054 ( 6.699 -4.686 0.000) 8.175 8.906 ( -0.211 2.179 0.000) 2.189 9.007 ( 0.651 2.279 0.000) 2.370 9.036 ( -2.820 3.129 0.000) 4.213 9.129 ( 3.719 -1.359 0.000) 3.959 9.171 ( 0.088 1.299 0.000) 1.302 9.205 ( -0.721 -2.299 0.000) 2.410 9.416 ( -2.108 4.080 0.000) 4.592 9.568 ( -0.418 4.671 0.000) 4.690 9.827 ( -2.721 1.581 0.000) 3.147 9.971 ( -2.441 3.622 0.000) 4.368 10.069 ( 0.201 -0.596 0.000) 0.629 10.186 ( -0.699 1.207 0.000) 1.395 ======================= Grid point 49 (21/81) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.287 ( 7.367 12.760 0.000) 14.734 2.522 ( -1.536 -2.661 0.000) 3.072 2.562 ( 2.731 4.730 0.000) 5.461 2.687 ( 4.579 7.931 0.000) 9.158 2.848 ( 5.031 8.713 0.000) 10.061 2.987 ( 5.876 10.178 0.000) 11.753 3.108 ( 4.686 8.117 0.000) 9.372 3.452 ( 0.816 1.414 0.000) 1.633 4.517 ( 11.863 20.548 0.000) 23.727 5.333 ( 7.386 12.793 0.000) 14.772 5.377 ( 8.492 14.708 0.000) 16.984 5.697 ( 1.758 3.046 0.000) 3.517 8.786 ( 2.906 5.033 0.000) 5.811 8.932 ( 1.258 2.179 0.000) 2.516 9.030 ( 0.096 0.166 0.000) 0.191 9.094 ( 0.854 1.480 0.000) 1.709 9.109 ( 2.946 5.103 0.000) 5.893 9.133 ( 2.191 3.795 0.000) 4.383 9.375 ( 3.767 6.525 0.000) 7.534 9.406 ( 2.650 4.589 0.000) 5.299 9.945 ( -1.162 -2.012 0.000) 2.324 10.025 ( 0.511 0.886 0.000) 1.023 10.051 ( 0.005 0.009 0.000) 0.011 10.149 ( -0.434 -0.751 0.000) 0.867 ======================= Grid point 50 (22/81) ======================= q-point: ( 0.27 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.461 ( -1.466 -2.820 0.000) 3.178 2.478 ( -1.074 9.228 0.000) 9.291 2.626 ( 6.373 0.861 0.000) 6.431 2.846 ( -2.104 14.449 0.000) 14.602 2.987 ( 1.939 7.575 0.000) 7.820 3.142 ( 0.418 9.719 0.000) 9.728 3.219 ( -1.987 9.395 0.000) 9.603 3.461 ( -0.901 -0.023 0.000) 0.902 4.917 ( 13.689 13.074 0.000) 18.929 5.557 ( 5.130 7.193 0.000) 8.835 5.659 ( 9.258 9.147 0.000) 13.014 5.770 ( 5.529 -0.774 0.000) 5.582 8.878 ( 1.876 4.048 0.000) 4.462 8.962 ( 1.075 0.693 0.000) 1.279 9.038 ( 1.062 -0.030 0.000) 1.063 9.121 ( 1.033 0.993 0.000) 1.433 9.149 ( -2.360 5.315 0.000) 5.816 9.214 ( 2.080 0.699 0.000) 2.194 9.467 ( -0.126 3.697 0.000) 3.699 9.509 ( 3.483 5.745 0.000) 6.718 9.911 ( -1.249 -0.521 0.000) 1.353 10.039 ( -1.271 0.168 0.000) 1.282 10.057 ( 0.644 2.160 0.000) 2.254 10.160 ( 1.911 0.404 0.000) 1.953 ======================= Grid point 51 (23/81) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.416 ( -0.524 -2.365 0.000) 2.423 2.488 ( -4.489 6.284 0.000) 7.723 2.762 ( 4.767 2.022 0.000) 5.178 2.909 ( -6.748 14.449 0.000) 15.947 3.094 ( 1.553 7.917 0.000) 8.068 3.210 ( -2.645 8.151 0.000) 8.570 3.246 ( -5.392 10.030 0.000) 11.388 3.416 ( -4.168 0.319 0.000) 4.180 5.248 ( 11.769 6.978 0.000) 13.683 5.626 ( -1.539 1.041 0.000) 1.858 5.865 ( 7.474 0.484 0.000) 7.490 5.879 ( 7.180 -0.927 0.000) 7.239 8.930 ( 0.353 2.693 0.000) 2.716 8.987 ( 1.147 -0.005 0.000) 1.147 9.068 ( 2.017 0.273 0.000) 2.035 9.148 ( -1.429 3.434 0.000) 3.720 9.154 ( 0.191 0.787 0.000) 0.810 9.220 ( -1.122 0.139 0.000) 1.130 9.481 ( -1.363 2.377 0.000) 2.740 9.605 ( 1.226 4.460 0.000) 4.625 9.889 ( -2.005 1.780 0.000) 2.681 10.010 ( -0.462 -1.527 0.000) 1.596 10.096 ( -0.780 4.772 0.000) 4.835 10.202 ( 0.906 1.994 0.000) 2.190 ======================= Grid point 52 (24/81) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.398 ( 0.867 -1.502 0.000) 1.735 2.478 ( -3.841 6.653 0.000) 7.682 2.813 ( -0.291 0.504 0.000) 0.582 2.921 ( -8.150 14.116 0.000) 16.299 3.167 ( -5.179 8.970 0.000) 10.357 3.223 ( -2.094 3.627 0.000) 4.188 3.256 ( -4.279 7.412 0.000) 8.559 3.359 ( -3.006 5.206 0.000) 6.011 5.423 ( 0.966 -1.673 0.000) 1.932 5.582 ( -0.595 1.031 0.000) 1.191 5.928 ( 4.170 -7.223 0.000) 8.341 5.950 ( 0.728 -1.261 0.000) 1.456 8.948 ( -1.058 1.832 0.000) 2.116 8.996 ( 0.362 -0.628 0.000) 0.725 9.096 ( 0.777 -1.346 0.000) 1.554 9.149 ( -2.822 4.888 0.000) 5.644 9.158 ( 1.116 -1.932 0.000) 2.231 9.209 ( -0.925 1.603 0.000) 1.851 9.479 ( -1.232 2.134 0.000) 2.465 9.639 ( -1.458 2.525 0.000) 2.916 9.879 ( -1.818 3.148 0.000) 3.635 9.999 ( 0.514 -0.890 0.000) 1.028 10.115 ( -2.665 4.616 0.000) 5.330 10.221 ( -1.052 1.821 0.000) 2.103 ======================= Grid point 66 (25/81) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -1.239 -2.146 0.000) 2.479 2.607 ( 0.864 1.496 0.000) 1.727 2.677 ( 3.338 5.781 0.000) 6.676 3.069 ( 4.213 7.296 0.000) 8.425 3.097 ( 2.413 4.180 0.000) 4.826 3.287 ( 2.461 4.263 0.000) 4.923 3.358 ( 2.474 4.286 0.000) 4.949 3.452 ( -0.527 -0.912 0.000) 1.053 5.174 ( 6.907 11.964 0.000) 13.814 5.683 ( 2.369 4.104 0.000) 4.739 5.738 ( -0.848 -1.468 0.000) 1.695 5.827 ( 4.014 6.952 0.000) 8.027 8.944 ( 1.292 2.238 0.000) 2.584 8.973 ( 0.431 0.746 0.000) 0.861 9.057 ( 1.008 1.747 0.000) 2.017 9.129 ( -0.078 -0.135 0.000) 0.156 9.212 ( 0.254 0.440 0.000) 0.509 9.224 ( 0.571 0.989 0.000) 1.142 9.506 ( 0.323 0.560 0.000) 0.647 9.617 ( 2.529 4.380 0.000) 5.057 9.920 ( 0.648 1.122 0.000) 1.295 9.999 ( -1.255 -2.173 0.000) 2.510 10.138 ( 2.268 3.929 0.000) 4.537 10.199 ( 1.587 2.749 0.000) 3.174 ======================= Grid point 67 (26/81) ======================= q-point: ( 0.33 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 339 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.378 ( -0.153 -1.299 0.000) 1.308 2.614 ( -3.425 5.950 0.000) 6.865 2.772 ( 3.557 -1.044 0.000) 3.707 3.131 ( -3.096 7.346 0.000) 7.972 3.209 ( 3.742 3.904 0.000) 5.408 3.306 ( -3.133 0.971 0.000) 3.280 3.404 ( -2.143 5.262 0.000) 5.682 3.441 ( -1.071 1.894 0.000) 2.176 5.381 ( 5.007 5.747 0.000) 7.622 5.648 ( -4.933 1.257 0.000) 5.091 5.778 ( 5.235 -5.001 0.000) 7.240 5.928 ( 1.914 2.015 0.000) 2.779 8.973 ( 0.114 1.472 0.000) 1.476 8.991 ( 0.443 0.460 0.000) 0.639 9.086 ( 0.185 1.086 0.000) 1.102 9.122 ( 0.638 -1.824 0.000) 1.932 9.216 ( -0.852 1.873 0.000) 2.058 9.233 ( -0.312 0.657 0.000) 0.728 9.506 ( -0.462 0.383 0.000) 0.600 9.675 ( 0.172 2.332 0.000) 2.338 9.936 ( -1.097 2.219 0.000) 2.476 9.975 ( 0.586 -1.316 0.000) 1.441 10.197 ( -0.636 4.223 0.000) 4.270 10.245 ( 0.581 1.655 0.000) 1.754 ======================= Grid point 82 (27/81) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 81 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -0.000 -0.000 0.000) 0.000 2.719 ( -2.040 -3.534 0.000) 4.080 2.719 ( 2.040 3.534 0.000) 4.080 3.206 ( -0.000 -0.000 0.000) 0.000 3.277 ( -1.467 -2.540 0.000) 2.934 3.277 ( 1.467 2.540 0.000) 2.933 3.461 ( -0.274 -0.475 0.000) 0.548 3.461 ( 0.274 0.475 0.000) 0.548 5.450 ( -0.000 -0.000 0.000) 0.000 5.689 ( -1.614 -2.796 0.000) 3.228 5.689 ( 1.614 2.796 0.000) 3.228 5.950 ( -0.000 -0.000 0.000) 0.000 8.988 ( -0.000 -0.000 0.000) 0.000 8.999 ( -0.000 -0.000 0.000) 0.000 9.099 ( -0.099 -0.172 0.000) 0.198 9.099 ( 0.099 0.172 0.000) 0.198 9.237 ( -0.173 -0.300 0.000) 0.347 9.237 ( 0.173 0.300 0.000) 0.347 9.508 ( -0.000 -0.000 0.000) 0.000 9.699 ( -0.000 -0.000 0.000) 0.000 9.961 ( -0.139 -0.241 0.000) 0.278 9.961 ( 0.139 0.241 0.000) 0.278 10.253 ( -0.565 -0.979 0.000) 1.130 10.253 ( 0.565 0.979 0.000) 1.130 ======================= Grid point 241 (28/81) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( 0.000 0.000 24.817) 24.817 0.516 ( 0.000 0.000 24.817) 24.817 1.190 ( 0.000 0.000 58.077) 58.077 1.383 ( -0.000 0.000 -17.239) 17.239 1.383 ( 0.000 0.000 -17.239) 17.239 1.885 ( -0.000 -0.000 7.705) 7.705 1.885 ( -0.000 0.000 7.705) 7.705 2.060 ( 0.000 0.000 -1.700) 1.700 2.060 ( 0.000 0.000 -1.700) 1.700 3.358 ( 0.000 0.000 -47.762) 47.762 4.948 ( 0.000 0.000 30.054) 30.054 5.755 ( -0.000 0.000 -9.909) 9.909 8.450 ( 0.000 0.000 0.792) 0.792 8.450 ( -0.000 0.000 0.792) 0.792 8.501 ( -0.000 0.000 -1.319) 1.319 8.501 ( 0.000 0.000 -1.319) 1.319 8.681 ( -0.000 0.000 1.512) 1.512 8.681 ( -0.000 0.000 1.512) 1.512 8.742 ( 0.000 0.000 -0.981) 0.981 8.742 ( -0.000 0.000 -0.981) 0.981 10.101 ( -0.000 0.000 0.112) 0.112 10.115 ( -0.000 0.000 -0.544) 0.544 10.178 ( 0.000 0.000 0.956) 0.956 10.214 ( -0.000 -0.000 -0.565) 0.565 ======================= Grid point 242 (29/81) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 15.539 8.971 17.216) 24.866 0.919 ( 12.531 7.235 29.446) 32.809 1.473 ( 7.252 4.187 -16.012) 18.069 1.477 ( 32.582 18.811 33.181) 50.164 1.696 ( 21.807 12.590 -14.060) 28.839 1.949 ( 5.248 3.030 7.440) 9.596 2.120 ( 18.036 10.413 6.630) 21.856 2.120 ( 4.883 2.819 -1.695) 5.888 2.282 ( 17.208 9.935 -1.778) 19.949 3.368 ( 2.280 1.316 -46.425) 46.500 4.922 ( -1.740 -1.004 29.391) 29.460 5.709 ( -3.641 -2.102 -9.610) 10.489 8.465 ( 1.416 0.817 0.997) 1.915 8.478 ( 1.965 1.135 4.725) 5.241 8.530 ( 2.314 1.336 -1.741) 3.189 8.588 ( 6.563 3.789 -1.350) 7.697 8.705 ( 1.979 1.143 1.809) 2.915 8.751 ( 5.464 3.155 1.335) 6.449 8.773 ( 2.558 1.477 -1.062) 3.138 8.809 ( 5.523 3.189 -1.036) 6.461 10.099 ( -1.321 -0.763 0.014) 1.526 10.106 ( 0.218 0.126 -0.325) 0.411 10.143 ( -2.442 -1.410 0.338) 2.840 10.171 ( -2.031 -1.173 -1.252) 2.658 ======================= Grid point 243 (30/81) ======================= q-point: ( 0.13 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 17.373 10.030 10.867) 22.815 1.228 ( 15.078 8.705 20.671) 27.027 1.695 ( 10.985 6.342 -13.469) 18.502 2.111 ( 8.044 4.644 6.665) 11.432 2.147 ( 14.430 8.331 -15.087) 22.478 2.267 ( 7.117 4.109 -1.583) 8.369 2.364 ( 35.665 20.591 15.272) 43.923 2.610 ( 22.668 13.088 7.245) 27.159 2.755 ( 20.698 11.950 -2.326) 24.013 3.563 ( 15.858 9.155 -36.828) 41.129 4.904 ( 1.234 0.713 26.410) 26.449 5.609 ( -4.084 -2.358 -8.522) 9.739 8.518 ( 2.941 1.698 1.227) 3.611 8.534 ( 2.848 1.644 7.092) 7.817 8.601 ( 3.544 2.046 -2.401) 4.745 8.765 ( 7.538 4.352 -2.730) 9.123 8.772 ( 3.649 2.107 2.421) 4.859 8.856 ( 4.355 2.514 -1.245) 5.180 8.911 ( 7.517 4.340 0.979) 8.735 8.972 ( 7.511 4.336 -1.220) 8.758 10.056 ( -1.991 -1.150 0.346) 2.325 10.089 ( -1.638 -0.945 0.196) 1.901 10.115 ( 0.265 0.153 -0.106) 0.323 10.143 ( -0.374 -0.216 -2.406) 2.445 ======================= Grid point 244 (31/81) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 14.651 8.459 7.937) 18.686 1.597 ( 15.715 9.073 10.841) 21.137 1.957 ( 10.768 6.217 -11.149) 16.700 2.303 ( 7.891 4.556 5.585) 10.687 2.345 ( 4.244 2.450 -18.924) 19.549 2.432 ( 6.525 3.767 -1.268) 7.640 2.866 ( 9.546 5.511 9.596) 14.614 3.168 ( 13.558 7.827 -3.988) 16.155 3.335 ( 34.882 20.139 11.661) 41.932 4.075 ( 25.465 14.702 -23.751) 37.799 5.021 ( 9.017 5.206 19.948) 22.502 5.555 ( 0.185 0.107 -6.319) 6.322 8.597 ( 3.676 2.123 1.347) 4.454 8.613 ( 3.850 2.223 6.892) 8.201 8.692 ( 4.134 2.387 -2.897) 5.584 8.871 ( 4.613 2.664 2.988) 6.108 8.915 ( 5.122 2.957 -5.069) 7.790 8.970 ( 5.195 2.999 -1.438) 6.169 9.076 ( 6.105 3.525 1.178) 7.147 9.133 ( 5.808 3.353 -1.032) 6.785 10.022 ( -0.971 -0.561 0.231) 1.145 10.056 ( -1.196 -0.690 0.404) 1.438 10.125 ( 0.508 0.293 -0.374) 0.696 10.155 ( 1.349 0.779 -1.085) 1.899 ======================= Grid point 245 (32/81) ======================= q-point: ( 0.27 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 10.168 5.871 6.506) 13.423 1.945 ( 13.432 7.755 4.984) 16.291 2.179 ( 7.829 4.520 -9.444) 13.074 2.415 ( 2.687 1.551 -15.245) 15.557 2.467 ( 5.807 3.352 4.423) 8.032 2.562 ( 4.414 2.548 -0.816) 5.161 2.957 ( -0.405 -0.234 12.173) 12.182 3.369 ( 3.970 2.292 -6.348) 7.831 4.106 ( 30.184 17.427 9.679) 36.173 4.675 ( 24.546 14.172 -16.508) 32.801 5.304 ( 14.001 8.083 12.818) 20.632 5.633 ( 6.222 3.592 -3.526) 8.003 8.684 ( 3.657 2.111 1.488) 4.477 8.711 ( 4.340 2.506 5.847) 7.701 8.791 ( 4.191 2.419 -3.332) 5.875 8.982 ( 4.703 2.716 3.420) 6.418 9.010 ( 3.214 1.856 -6.196) 7.223 9.093 ( 5.118 2.955 -1.581) 6.117 9.189 ( 3.531 2.039 1.338) 4.291 9.236 ( 2.996 1.730 -0.520) 3.499 9.996 ( -1.555 -0.898 0.349) 1.829 10.028 ( -1.305 -0.754 -0.071) 1.509 10.137 ( 0.377 0.218 0.781) 0.894 10.194 ( 1.568 0.905 -1.073) 2.104 ======================= Grid point 246 (33/81) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 5.631 3.251 5.737) 8.672 2.202 ( 7.894 4.558 2.768) 9.527 2.319 ( 4.107 2.371 -8.141) 9.422 2.505 ( 5.341 3.083 -9.295) 11.155 2.570 ( 2.935 1.695 3.406) 4.805 2.639 ( 2.216 1.279 -0.483) 2.604 2.904 ( -3.038 -1.754 11.835) 12.344 3.386 ( -1.833 -1.058 -8.279) 8.545 4.744 ( 23.994 13.853 8.227) 28.901 5.197 ( 19.397 11.199 -11.848) 25.339 5.628 ( 12.737 7.353 7.831) 16.662 5.821 ( 9.182 5.301 -1.808) 10.755 8.765 ( 3.180 1.836 1.656) 4.029 8.809 ( 3.760 2.171 4.746) 6.432 8.884 ( 3.650 2.107 -3.747) 5.639 9.074 ( 2.228 1.286 -6.124) 6.642 9.085 ( 3.967 2.290 3.758) 5.925 9.205 ( 4.271 2.466 -1.675) 5.208 9.249 ( 1.876 1.083 1.277) 2.515 9.287 ( 1.713 0.989 -0.147) 1.983 9.941 ( -3.078 -1.777 0.900) 3.667 9.988 ( -2.271 -1.311 -0.775) 2.734 10.136 ( -0.428 -0.247 1.583) 1.659 10.214 ( 0.016 0.009 -1.366) 1.366 ======================= Grid point 247 (34/81) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 2.344 1.353 5.264) 5.919 2.325 ( 3.430 1.980 5.805) 7.028 2.382 ( 1.503 0.868 -7.349) 7.551 2.610 ( 0.765 0.442 2.918) 3.049 2.617 ( 1.921 1.109 0.871) 2.383 2.670 ( 0.483 0.279 -0.387) 0.679 2.880 ( 2.776 1.602 1.769) 3.661 3.309 ( -4.437 -2.562 -9.496) 10.790 5.231 ( 17.379 10.034 7.010) 21.257 5.560 ( 10.764 6.215 -6.121) 13.855 5.879 ( 8.625 4.979 3.811) 10.663 6.031 ( 7.868 4.543 -2.224) 9.353 8.830 ( 2.243 1.295 1.774) 3.140 8.880 ( 2.241 1.294 3.957) 4.728 8.958 ( 2.509 1.449 -4.062) 4.989 9.115 ( 1.301 0.751 -5.744) 5.937 9.163 ( 2.626 1.516 4.019) 5.035 9.289 ( 1.618 0.934 1.359) 2.311 9.289 ( 2.832 1.635 -1.741) 3.705 9.326 ( 1.683 0.972 -0.129) 1.948 9.859 ( -3.657 -2.111 1.324) 4.426 9.923 ( -2.978 -1.719 -1.274) 3.667 10.120 ( -0.783 -0.452 1.692) 1.918 10.195 ( -1.504 -0.869 -1.255) 2.143 ======================= Grid point 248 (35/81) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 0.566 0.327 5.008) 5.051 2.386 ( 1.645 0.950 10.914) 11.078 2.401 ( 0.330 0.190 -7.128) 7.139 2.598 ( -1.630 -0.941 7.280) 7.520 2.618 ( 0.096 0.055 2.788) 2.791 2.670 ( -0.181 -0.105 -0.270) 0.341 3.019 ( 7.220 4.169 -8.226) 11.712 3.184 ( -6.131 -3.540 -9.704) 12.012 5.552 ( 9.624 5.557 5.135) 12.242 5.682 ( -0.229 -0.132 1.104) 1.135 6.030 ( 3.736 2.157 0.165) 4.317 6.161 ( 2.838 1.638 -3.831) 5.041 8.867 ( 0.821 0.474 1.822) 2.054 8.914 ( 0.673 0.389 3.560) 3.644 8.998 ( 0.897 0.518 -4.220) 4.345 9.136 ( 0.478 0.276 -5.712) 5.738 9.205 ( 0.918 0.530 4.166) 4.299 9.322 ( 0.981 0.566 1.779) 2.109 9.334 ( 0.993 0.573 -1.779) 2.116 9.358 ( 0.772 0.446 -0.060) 0.894 9.790 ( -1.752 -1.012 1.385) 2.452 9.865 ( -1.570 -0.907 -1.678) 2.470 10.108 ( -0.151 -0.087 1.310) 1.321 10.158 ( -1.180 -0.681 -0.709) 1.536 ======================= Grid point 257 (36/81) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 12.204 21.139 11.455) 26.963 1.125 ( 7.824 13.551 23.538) 28.264 1.667 ( 7.660 13.268 -13.821) 20.634 2.011 ( 10.967 18.996 13.686) 25.854 2.014 ( 8.869 15.361 -14.304) 22.786 2.202 ( 16.878 29.233 12.518) 36.002 2.255 ( 5.531 9.581 -1.617) 11.180 2.431 ( 10.663 18.468 6.403) 22.266 2.603 ( 11.443 19.821 -2.170) 22.989 3.473 ( 6.322 10.950 -40.595) 42.518 4.900 ( -0.195 -0.337 27.580) 27.582 5.636 ( -2.586 -4.479 -8.920) 10.311 8.511 ( 1.400 2.424 5.970) 6.594 8.519 ( 2.169 3.756 0.987) 4.448 8.585 ( 2.308 3.997 -0.937) 4.710 8.704 ( 3.852 6.671 -2.436) 8.079 8.753 ( 2.050 3.550 1.970) 4.548 8.821 ( 2.652 4.593 0.106) 5.305 8.880 ( 4.131 7.155 -0.234) 8.265 8.916 ( 4.016 6.956 -1.052) 8.100 10.070 ( -1.187 -2.056 0.357) 2.401 10.104 ( -1.014 -1.755 0.351) 2.057 10.110 ( 0.119 0.205 -0.242) 0.339 10.140 ( -0.883 -1.530 -2.477) 3.042 ======================= Grid point 258 (37/81) ======================= q-point: ( 0.13 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 11.214 13.738 11.814) 21.308 1.510 ( 10.411 21.456 9.076) 25.517 1.950 ( 5.993 16.830 -11.105) 21.035 2.251 ( 7.431 4.553 -13.931) 16.433 2.280 ( 6.460 10.430 2.970) 12.623 2.444 ( 3.299 10.884 -2.540) 11.654 2.758 ( 9.897 11.750 8.701) 17.656 2.979 ( 26.417 23.524 9.652) 36.666 3.015 ( 17.065 15.406 -0.184) 22.991 3.847 ( 18.046 18.327 -28.260) 38.212 4.949 ( 4.529 4.307 22.756) 23.599 5.558 ( -1.443 -2.094 -7.280) 7.712 8.573 ( 2.577 2.935 5.786) 6.980 8.607 ( 1.970 5.923 1.759) 6.486 8.682 ( 2.643 5.859 -1.686) 6.645 8.834 ( 4.016 4.079 -0.591) 5.754 8.851 ( 4.877 4.051 -0.735) 6.383 8.929 ( 3.835 4.387 -0.940) 5.902 9.029 ( 4.497 6.381 0.088) 7.807 9.068 ( 5.683 4.795 -1.042) 7.508 10.031 ( -1.043 -1.200 0.227) 1.607 10.073 ( -1.415 -0.507 0.785) 1.696 10.109 ( 0.433 -1.284 -0.954) 1.657 10.131 ( 1.180 -0.177 -1.251) 1.729 ======================= Grid point 259 (38/81) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 10.752 11.968 4.661) 16.750 1.868 ( 6.573 19.530 7.367) 21.884 2.189 ( 2.680 13.800 -9.975) 17.237 2.382 ( 4.462 3.148 -15.061) 16.020 2.479 ( 2.930 11.931 4.391) 13.046 2.594 ( 1.033 10.844 -1.406) 10.983 2.936 ( 3.314 1.582 11.159) 11.748 3.291 ( 8.229 4.230 -5.150) 10.589 3.763 ( 29.521 21.284 10.580) 37.901 4.404 ( 22.850 17.039 -19.303) 34.425 5.156 ( 11.245 7.939 15.728) 20.901 5.570 ( 3.518 1.508 -4.701) 6.062 8.658 ( 3.449 3.205 4.740) 6.681 8.703 ( 1.358 6.824 2.163) 7.287 8.787 ( 1.920 6.613 -2.292) 7.258 8.942 ( 3.686 3.782 1.099) 5.394 8.972 ( 4.078 3.058 -3.490) 6.178 9.039 ( 4.270 3.187 -0.999) 5.421 9.157 ( 3.713 4.373 0.450) 5.754 9.197 ( 4.262 3.098 -0.819) 5.332 10.007 ( -0.774 -0.859 0.200) 1.173 10.041 ( -1.430 -0.818 0.295) 1.674 10.112 ( 1.427 -1.469 0.326) 2.073 10.162 ( 2.136 -0.006 -1.004) 2.360 ======================= Grid point 260 (39/81) ======================= q-point: ( 0.27 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 4.353 11.996 1.816) 12.890 2.147 ( 5.643 14.195 5.227) 16.145 2.319 ( 1.677 5.742 -9.503) 11.228 2.504 ( 1.835 9.443 -8.818) 13.050 2.618 ( -0.310 10.519 3.482) 11.085 2.695 ( -1.282 9.346 -0.713) 9.460 2.942 ( -2.203 -0.326 12.143) 12.346 3.388 ( 1.135 -0.046 -7.212) 7.300 4.442 ( 26.175 15.368 8.891) 31.629 4.954 ( 21.343 12.933 -14.139) 28.683 5.466 ( 13.601 7.566 9.822) 18.404 5.705 ( 8.357 3.253 -2.288) 9.255 8.752 ( 3.166 3.411 3.162) 5.626 8.792 ( 1.250 6.111 2.621) 6.766 8.881 ( 1.455 5.720 -2.573) 6.439 9.033 ( 3.108 1.995 -0.707) 3.760 9.057 ( 2.702 2.422 -1.581) 3.958 9.136 ( 3.960 1.022 -1.212) 4.265 9.251 ( 2.212 4.229 0.748) 4.831 9.287 ( 2.206 4.028 -0.533) 4.623 9.973 ( -2.142 -1.241 0.544) 2.534 10.006 ( -1.487 -1.307 -0.254) 1.995 10.121 ( 1.125 -1.549 1.320) 2.325 10.194 ( 1.646 -0.813 -1.318) 2.260 ======================= Grid point 261 (40/81) ======================= q-point: ( 0.33 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.167 ( -1.245 10.881 2.177) 11.167 2.327 ( 0.714 9.201 5.221) 10.603 2.404 ( 2.075 5.038 -7.234) 9.056 2.623 ( 0.341 8.348 -2.766) 8.801 2.684 ( -2.386 8.292 2.426) 8.963 2.747 ( -2.711 8.576 -1.053) 9.056 2.893 ( -2.787 1.896 8.122) 8.794 3.357 ( -3.208 -1.498 -8.734) 9.424 4.991 ( 21.103 10.461 7.667) 24.770 5.394 ( 15.715 7.966 -9.516) 20.024 5.750 ( 11.058 4.561 5.690) 13.246 5.903 ( 10.043 2.515 -1.521) 10.464 8.831 ( 1.729 3.452 2.024) 4.359 8.869 ( 1.250 4.560 2.872) 5.532 8.952 ( 1.086 3.877 -2.759) 4.881 9.089 ( 1.963 0.420 -2.987) 3.599 9.123 ( 2.961 0.839 1.255) 3.323 9.198 ( 3.175 -0.930 -1.523) 3.642 9.321 ( 0.428 4.610 1.364) 4.826 9.366 ( 0.912 6.023 -0.732) 6.135 9.907 ( -3.579 -1.312 1.073) 3.960 9.958 ( -2.472 -1.156 -0.899) 2.873 10.118 ( 0.211 -1.301 1.690) 2.144 10.198 ( 0.017 -1.420 -1.394) 1.990 ======================= Grid point 262 (41/81) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -3.938 9.842 2.959) 11.006 2.400 ( -0.443 6.381 7.224) 9.649 2.463 ( -1.972 5.737 -3.639) 7.074 2.634 ( -3.562 2.462 6.571) 7.869 2.719 ( -4.442 8.772 1.307) 9.919 2.772 ( -5.050 8.961 -0.400) 10.294 2.950 ( 5.208 5.171 -4.691) 8.710 3.258 ( -5.673 -2.293 -9.535) 11.329 5.392 ( 14.699 5.848 6.261) 17.014 5.637 ( 5.819 1.387 -2.432) 6.457 5.946 ( 7.622 1.558 1.373) 7.899 6.076 ( 7.262 -0.244 -2.749) 7.769 8.882 ( 0.399 2.768 1.789) 3.320 8.922 ( -0.022 3.599 2.823) 4.574 8.996 ( 0.604 1.747 -3.059) 3.575 9.118 ( 1.266 -0.010 -3.510) 3.731 9.176 ( 2.525 -0.208 1.499) 2.944 9.231 ( 2.804 -2.947 -1.089) 4.211 9.360 ( -1.007 4.128 2.231) 4.799 9.436 ( -0.406 6.446 -1.220) 6.573 9.832 ( -3.550 -0.423 1.371) 3.829 9.903 ( -2.843 0.233 -1.553) 3.247 10.107 ( -0.108 -0.677 1.636) 1.774 10.173 ( -1.113 -0.824 -1.039) 1.731 ======================= Grid point 263 (42/81) ======================= q-point: ( 0.47 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -5.381 9.320 3.279) 11.250 2.442 ( -3.317 5.746 12.094) 13.794 2.462 ( -2.131 3.690 -4.020) 5.858 2.607 ( -2.082 3.606 5.612) 6.988 2.720 ( -5.101 8.835 1.734) 10.348 2.769 ( -5.282 9.149 -0.109) 10.565 3.107 ( -1.074 1.861 -9.532) 9.771 3.120 ( -0.101 0.174 -8.592) 8.594 5.598 ( 1.466 -2.538 4.005) 4.963 5.647 ( 0.813 -1.408 3.032) 3.441 6.028 ( 1.309 -2.268 -0.583) 2.683 6.138 ( 2.128 -3.686 -3.932) 5.795 8.900 ( -1.048 1.814 1.799) 2.761 8.941 ( -1.715 2.971 2.865) 4.470 9.010 ( -0.159 0.275 -3.273) 3.288 9.131 ( 0.125 -0.217 -3.951) 3.959 9.200 ( 0.490 -0.849 1.092) 1.468 9.238 ( 2.853 -4.941 -0.140) 5.707 9.371 ( -2.030 3.516 2.677) 4.862 9.469 ( -3.034 5.255 -1.543) 6.261 9.794 ( -0.830 1.437 1.489) 2.229 9.877 ( -1.229 2.129 -1.934) 3.128 10.103 ( 0.219 -0.379 1.485) 1.548 10.156 ( -0.339 0.586 -0.713) 0.983 ======================= Grid point 274 (43/81) ======================= q-point: ( 0.13 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 8.256 14.300 5.885) 17.530 1.954 ( 11.477 19.879 4.917) 23.475 2.302 ( 9.218 15.967 -7.237) 19.806 2.308 ( 1.500 2.597 -16.471) 16.742 2.531 ( 7.111 12.317 4.231) 14.838 2.661 ( 5.489 9.507 -1.270) 11.051 2.907 ( 2.628 4.552 10.407) 11.659 3.220 ( 5.028 8.708 -4.440) 10.992 3.588 ( 17.480 30.277 11.045) 36.664 4.277 ( 13.332 23.092 -20.924) 33.894 5.094 ( 5.706 9.883 17.102) 20.560 5.546 ( 0.762 1.320 -5.223) 5.441 8.643 ( 2.301 3.986 5.426) 7.115 8.740 ( 3.674 6.364 0.727) 7.384 8.822 ( 4.103 7.107 -1.150) 8.286 8.919 ( 2.446 4.236 -3.914) 6.265 8.948 ( 2.964 5.134 1.870) 6.216 9.015 ( 2.226 3.855 -0.408) 4.470 9.157 ( 3.459 5.990 -1.004) 6.990 9.160 ( 2.570 4.451 -0.597) 5.174 10.009 ( -0.537 -0.929 0.262) 1.105 10.067 ( -0.347 -0.601 2.217) 2.323 10.071 ( -0.854 -1.478 -1.647) 2.372 10.139 ( 0.376 0.651 -1.036) 1.280 ======================= Grid point 275 (44/81) ======================= q-point: ( 0.20 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 8.574 11.874 0.646) 14.660 2.261 ( 3.289 11.793 -4.353) 12.994 2.374 ( 1.108 10.445 -3.635) 11.115 2.589 ( 4.700 14.544 -5.050) 16.097 2.741 ( 1.415 12.386 3.014) 12.826 2.800 ( 1.040 6.708 1.924) 7.056 2.979 ( 0.620 4.890 9.063) 10.317 3.351 ( 3.449 2.084 -5.968) 7.201 4.191 ( 20.929 20.809 9.471) 30.996 4.756 ( 16.880 17.377 -16.017) 29.042 5.337 ( 9.903 9.670 11.359) 17.905 5.617 ( 4.613 3.062 -2.817) 6.212 8.732 ( 3.005 4.041 4.203) 6.560 8.848 ( 1.231 6.034 0.175) 6.160 8.939 ( 0.357 7.664 -1.283) 7.779 9.010 ( 2.945 3.214 -2.399) 4.976 9.037 ( 2.297 2.783 0.761) 3.688 9.088 ( 3.128 1.869 -0.195) 3.649 9.252 ( 2.989 5.104 -0.139) 5.916 9.280 ( 3.664 5.302 -1.232) 6.561 9.988 ( -0.941 -0.974 0.560) 1.466 10.028 ( -2.148 -0.163 0.182) 2.162 10.074 ( 1.730 -2.000 1.069) 2.852 10.153 ( 1.337 -0.885 -1.390) 2.122 ======================= Grid point 276 (45/81) ======================= q-point: ( 0.27 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( 3.804 8.823 -2.239) 9.866 2.373 ( 4.703 2.877 -8.101) 9.799 2.524 ( -2.857 17.783 5.192) 18.745 2.760 ( -1.214 11.860 -1.821) 12.060 2.795 ( -1.942 4.582 6.876) 8.488 2.894 ( -1.485 11.258 -0.388) 11.362 3.025 ( -3.956 9.483 4.646) 11.276 3.385 ( -0.666 0.094 -7.231) 7.262 4.734 ( 20.477 13.506 8.286) 25.891 5.200 ( 16.151 11.353 -12.153) 23.183 5.607 ( 10.557 6.412 6.864) 14.131 5.757 ( 8.049 1.824 -1.040) 8.318 8.823 ( 2.634 3.650 2.889) 5.348 8.913 ( 0.645 4.162 -0.243) 4.219 9.001 ( -0.726 5.699 -0.659) 5.783 9.065 ( 1.210 0.936 -0.388) 1.578 9.090 ( 1.631 1.524 0.100) 2.234 9.161 ( 2.246 2.070 -1.990) 3.646 9.358 ( 1.839 6.055 0.484) 6.346 9.392 ( 2.802 5.510 -0.728) 6.224 9.949 ( -2.311 -1.185 1.047) 2.800 9.993 ( -2.155 0.599 -0.373) 2.268 10.086 ( 1.542 -1.492 1.392) 2.558 10.166 ( 1.540 -1.708 -1.471) 2.730 ======================= Grid point 277 (46/81) ======================= q-point: ( 0.33 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 0.286 5.631 -0.284) 5.645 2.477 ( 1.526 3.490 -2.469) 4.539 2.627 ( -4.432 15.458 4.166) 16.612 2.751 ( -4.158 3.555 8.097) 9.772 2.882 ( -0.771 11.164 -2.309) 11.426 2.957 ( -4.007 11.404 -2.621) 12.368 3.035 ( -6.109 10.818 2.018) 12.587 3.337 ( -4.557 -0.156 -8.053) 9.254 5.175 ( 16.915 7.835 7.141) 19.963 5.523 ( 9.995 4.922 -6.761) 13.032 5.816 ( 8.313 2.013 2.844) 9.014 5.920 ( 8.971 -0.768 -1.099) 9.070 8.891 ( 1.303 2.650 1.974) 3.552 8.962 ( 0.985 2.523 -0.590) 2.773 9.034 ( -1.476 4.530 -0.004) 4.764 9.090 ( 1.538 0.081 -0.103) 1.543 9.134 ( 1.932 0.794 -0.028) 2.089 9.196 ( 0.142 0.511 -2.458) 2.515 9.424 ( -0.643 5.014 1.725) 5.341 9.489 ( 1.466 5.712 -0.992) 5.980 9.890 ( -3.144 -0.351 1.290) 3.417 9.962 ( -2.612 1.532 -1.598) 3.424 10.096 ( 0.684 -0.510 1.927) 2.108 10.173 ( 0.535 -0.437 -1.225) 1.407 ======================= Grid point 278 (47/81) ======================= q-point: ( 0.40 0.13 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.377 ( -1.437 5.742 2.667) 6.492 2.495 ( -0.767 0.503 2.939) 3.079 2.675 ( -7.965 15.503 7.197) 18.857 2.725 ( -3.489 4.992 1.967) 6.401 2.941 ( -6.187 12.131 -0.203) 13.619 2.994 ( -5.973 11.467 -1.926) 13.072 3.084 ( 2.208 7.342 -5.207) 9.268 3.231 ( -7.290 0.617 -7.782) 10.681 5.474 ( 10.396 2.381 5.452) 11.978 5.627 ( 0.542 -1.766 0.704) 1.977 5.948 ( 5.436 -1.097 -1.113) 5.656 6.024 ( 5.435 -4.558 -2.751) 7.608 8.924 ( -0.008 1.708 1.672) 2.390 8.997 ( 1.084 0.482 -1.202) 1.688 9.039 ( -3.071 4.720 0.755) 5.682 9.128 ( 2.169 0.506 -1.083) 2.477 9.163 ( 0.568 -0.838 -0.495) 1.127 9.186 ( -0.204 -0.941 -0.977) 1.372 9.446 ( -1.801 3.933 2.587) 5.040 9.550 ( -0.670 4.511 -1.701) 4.868 9.843 ( -2.570 1.565 1.525) 3.373 9.938 ( -2.253 2.510 -2.555) 4.231 10.100 ( -0.135 0.437 2.331) 2.375 10.176 ( -0.607 1.188 -1.005) 1.670 ======================= Grid point 290 (48/81) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 6.504 11.266 -2.915) 13.331 2.338 ( 1.098 1.901 -8.736) 9.008 2.653 ( 5.715 9.899 4.548) 12.302 2.840 ( 0.929 1.609 9.562) 9.741 2.842 ( 5.454 9.447 -1.871) 11.068 2.974 ( 5.283 9.150 -0.491) 10.577 3.129 ( 4.163 7.211 2.502) 8.694 3.387 ( 0.832 1.442 -6.069) 6.293 4.609 ( 11.629 20.143 8.586) 24.793 5.106 ( 9.668 16.745 -13.255) 23.443 5.541 ( 5.856 10.142 7.254) 13.776 5.690 ( 2.296 3.977 -0.893) 4.679 8.819 ( 2.486 4.306 2.962) 5.788 8.925 ( 1.214 2.102 -0.833) 2.566 9.031 ( 0.456 0.790 0.038) 0.913 9.069 ( 1.202 2.082 -1.952) 3.097 9.114 ( 2.606 4.514 0.494) 5.236 9.135 ( 1.927 3.338 -0.062) 3.855 9.372 ( 3.714 6.432 -0.199) 7.430 9.391 ( 2.977 5.156 -1.136) 6.061 9.964 ( -0.917 -1.588 1.658) 2.472 10.038 ( -0.087 -0.150 -1.275) 1.287 10.046 ( 0.308 0.533 1.929) 2.025 10.133 ( -0.358 -0.620 -1.527) 1.687 ======================= Grid point 291 (49/81) ======================= q-point: ( 0.27 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 0.438 3.898 -3.113) 5.008 2.461 ( 5.424 6.969 -4.705) 10.006 2.719 ( -0.367 -0.079 7.641) 7.650 2.918 ( -1.967 11.522 5.948) 13.115 2.980 ( 1.533 7.075 -1.549) 7.403 3.117 ( 0.024 9.615 -2.054) 9.832 3.229 ( -2.006 8.871 1.184) 9.172 3.399 ( -1.291 1.105 -5.543) 5.798 5.000 ( 13.351 12.815 7.751) 20.064 5.419 ( 9.500 10.129 -10.013) 17.120 5.727 ( 5.183 5.212 3.448) 8.119 5.779 ( 5.739 0.412 0.539) 5.779 8.896 ( 1.582 3.280 1.629) 3.989 8.956 ( 0.964 0.819 -0.650) 1.422 9.043 ( 1.024 0.305 0.584) 1.218 9.100 ( 1.050 1.081 -1.761) 2.318 9.158 ( -1.684 4.553 0.757) 4.913 9.203 ( 1.268 1.404 -1.014) 2.147 9.473 ( 0.845 4.385 0.551) 4.499 9.502 ( 3.281 5.593 -0.613) 6.514 9.927 ( -1.567 -0.702 1.605) 2.350 10.015 ( -1.953 -0.131 -1.856) 2.698 10.081 ( 1.382 1.966 1.781) 2.992 10.149 ( 1.915 0.764 -1.054) 2.315 ======================= Grid point 292 (50/81) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 1.315 3.732 1.751) 4.327 2.542 ( -2.562 3.313 2.113) 4.691 2.738 ( 2.840 0.303 0.658) 2.931 2.965 ( -5.495 11.407 3.732) 13.200 3.067 ( 0.701 6.808 -3.257) 7.579 3.175 ( -4.099 9.183 -2.283) 10.312 3.254 ( -5.234 9.578 0.671) 10.935 3.363 ( -4.609 2.722 -4.442) 6.956 5.322 ( 11.190 6.847 6.658) 14.711 5.603 ( 2.530 3.104 -3.287) 5.181 5.832 ( 5.978 -0.998 -0.749) 6.107 5.888 ( 5.388 -1.478 -0.696) 5.630 8.939 ( 0.454 2.028 0.831) 2.238 8.979 ( 0.973 0.121 -0.762) 1.242 9.074 ( 1.602 0.606 0.625) 1.823 9.129 ( 0.904 0.638 -1.565) 1.917 9.164 ( -1.741 3.086 0.841) 3.642 9.210 ( -1.203 0.859 -0.976) 1.772 9.506 ( -0.922 2.783 2.175) 3.650 9.591 ( 0.896 4.256 -1.326) 4.547 9.900 ( -1.899 1.400 1.136) 2.618 9.981 ( -1.156 -0.393 -2.266) 2.575 10.124 ( -0.080 3.584 2.085) 4.147 10.193 ( 0.822 2.188 -0.922) 2.512 ======================= Grid point 293 (51/81) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.485 ( 0.174 -0.302 7.144) 7.152 2.496 ( -3.247 5.624 1.945) 6.779 2.774 ( -0.053 0.092 -2.276) 2.278 2.972 ( -6.332 10.968 3.199) 13.062 3.127 ( -1.669 2.890 -7.702) 8.394 3.172 ( -5.390 9.336 -0.151) 10.781 3.257 ( -5.470 9.474 0.250) 10.942 3.324 ( -3.903 6.760 -3.005) 8.364 5.488 ( 0.629 -1.089 5.653) 5.791 5.603 ( -0.279 0.483 1.519) 1.618 5.904 ( 3.806 -6.592 -2.092) 7.894 5.914 ( 1.212 -2.099 -3.048) 3.895 8.955 ( -0.719 1.245 0.622) 1.566 8.988 ( 0.275 -0.476 -0.746) 0.927 9.096 ( 0.168 -0.290 0.202) 0.391 9.140 ( 0.662 -1.147 -1.484) 1.989 9.161 ( -2.023 3.503 1.025) 4.173 9.202 ( -0.942 1.631 -0.688) 2.005 9.510 ( -1.291 2.236 2.677) 3.719 9.620 ( -1.468 2.543 -1.789) 3.438 9.890 ( -1.579 2.736 1.100) 3.345 9.969 ( -0.225 0.390 -2.289) 2.333 10.143 ( -1.984 3.437 2.126) 4.502 10.212 ( -1.137 1.970 -0.910) 2.449 ======================= Grid point 307 (52/81) ======================= q-point: ( 0.27 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( 1.450 2.512 2.009) 3.528 2.611 ( 3.582 6.205 -5.587) 9.086 2.684 ( -1.037 -1.797 7.467) 7.750 3.055 ( 1.101 1.907 -5.365) 5.800 3.119 ( 3.947 6.836 4.331) 9.004 3.264 ( 2.631 4.557 -1.809) 5.565 3.361 ( 2.315 4.010 0.317) 4.642 3.417 ( 0.286 0.495 -2.668) 2.729 5.252 ( 6.755 11.700 7.137) 15.279 5.601 ( 4.167 7.217 -7.093) 10.943 5.760 ( -0.623 -1.080 1.999) 2.356 5.831 ( 2.177 3.771 -0.325) 4.366 8.948 ( 1.004 1.739 0.374) 2.043 8.968 ( 0.398 0.689 -0.436) 0.907 9.065 ( 0.966 1.673 0.751) 2.072 9.114 ( 0.198 0.343 -1.288) 1.348 9.212 ( 0.270 0.467 0.004) 0.540 9.220 ( 0.514 0.890 -0.307) 1.073 9.529 ( 0.761 1.317 2.017) 2.526 9.606 ( 2.327 4.031 -1.136) 4.791 9.927 ( 0.355 0.615 0.763) 1.043 9.984 ( -1.024 -1.774 -1.361) 2.460 10.151 ( 2.131 3.691 1.095) 4.400 10.193 ( 1.660 2.876 -0.585) 3.372 ======================= Grid point 308 (53/81) ======================= q-point: ( 0.33 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 450 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.474 ( 1.161 1.376 8.212) 8.407 2.620 ( -4.352 4.093 0.973) 6.054 2.732 ( 3.839 -0.990 -2.606) 4.744 3.071 ( -0.438 1.093 -8.943) 9.020 3.217 ( -0.606 6.782 2.797) 7.361 3.303 ( -1.961 3.125 0.179) 3.694 3.403 ( -2.038 4.908 -0.082) 5.315 3.425 ( -1.187 2.729 -1.285) 3.242 5.456 ( 4.932 6.181 6.620) 10.312 5.653 ( -3.624 1.913 -0.084) 4.099 5.766 ( 4.757 -4.478 -0.615) 6.562 5.883 ( 1.229 0.364 -4.116) 4.311 8.972 ( 0.157 1.149 -0.094) 1.164 8.983 ( 0.362 0.393 -0.599) 0.803 9.091 ( 0.233 0.859 0.498) 1.020 9.116 ( 0.550 -1.136 -0.534) 1.370 9.216 ( -0.738 1.631 0.054) 1.791 9.228 ( -0.362 0.779 -0.407) 0.951 9.538 ( -0.395 0.626 2.879) 2.973 9.657 ( 0.051 2.031 -1.852) 2.750 9.938 ( -0.870 1.872 0.288) 2.084 9.966 ( 0.280 -0.591 -0.803) 1.036 10.207 ( -0.369 3.675 0.881) 3.797 10.240 ( 0.451 1.921 -0.457) 2.026 ======================= Grid point 323 (54/81) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.487 ( -0.000 -0.000 11.468) 11.468 2.693 ( -1.425 -2.469 -1.937) 3.447 2.693 ( 1.425 2.469 -1.937) 3.447 3.077 ( -0.000 -0.000 -11.895) 11.895 3.309 ( -1.119 -1.939 2.483) 3.343 3.309 ( 1.119 1.939 2.483) 3.343 3.454 ( -0.135 -0.234 -0.655) 0.708 3.454 ( 0.135 0.234 -0.655) 0.708 5.538 ( 0.000 0.000 7.934) 7.934 5.687 ( -1.144 -1.982 -0.111) 2.292 5.687 ( 1.144 1.982 -0.111) 2.292 5.888 ( -0.000 -0.000 -5.940) 5.940 8.983 ( -0.000 -0.000 -0.328) 0.328 8.990 ( -0.000 -0.000 -0.702) 0.702 9.101 ( -0.067 -0.116 0.142) 0.195 9.101 ( 0.067 0.116 0.142) 0.195 9.234 ( -0.127 -0.221 -0.185) 0.315 9.234 ( 0.127 0.221 -0.185) 0.315 9.543 ( -0.000 -0.000 3.107) 3.107 9.676 ( -0.000 -0.000 -2.197) 2.197 9.960 ( -0.099 -0.172 -0.092) 0.219 9.960 ( 0.099 0.172 -0.092) 0.219 10.254 ( -0.399 -0.691 0.120) 0.807 10.254 ( 0.399 0.691 0.120) 0.807 ======================= Grid point 482 (55/81) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 0.000 0.000 -21.723) 21.723 0.988 ( -0.000 -0.000 -21.723) 21.723 0.988 ( 0.000 -0.000 21.723) 21.723 0.988 ( 0.000 0.000 21.723) 21.723 2.002 ( 0.000 0.000 -4.146) 4.146 2.002 ( -0.000 0.000 -4.146) 4.146 2.002 ( 0.000 -0.000 4.146) 4.146 2.002 ( 0.000 0.000 4.146) 4.146 2.326 ( -0.000 -0.000 -54.101) 54.101 2.326 ( 0.000 0.000 54.101) 54.101 5.453 ( 0.000 0.000 -19.997) 19.997 5.453 ( 0.000 0.000 19.997) 19.997 8.472 ( 0.000 0.000 -1.364) 1.364 8.472 ( -0.000 -0.000 -1.364) 1.364 8.472 ( -0.000 0.000 1.364) 1.364 8.472 ( 0.000 -0.000 1.364) 1.364 8.715 ( -0.000 0.000 -1.635) 1.635 8.715 ( -0.000 0.000 -1.635) 1.635 8.715 ( 0.000 0.000 1.635) 1.635 8.715 ( 0.000 0.000 1.635) 1.635 10.106 ( -0.000 0.000 -0.344) 0.344 10.106 ( 0.000 0.000 0.344) 0.344 10.198 ( 0.000 0.000 -0.955) 0.955 10.198 ( 0.000 0.000 0.955) 0.955 ======================= Grid point 484 (56/81) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.115 ( 9.963 5.752 -19.040) 22.245 1.115 ( 9.963 5.752 19.040) 22.245 1.372 ( 22.342 12.899 -17.827) 31.359 1.372 ( 22.342 12.899 17.827) 31.359 2.064 ( 4.961 2.864 -4.072) 7.028 2.064 ( 4.961 2.864 4.072) 7.028 2.225 ( 17.095 9.870 -3.977) 20.137 2.225 ( 17.095 9.870 3.977) 20.137 2.383 ( 8.848 5.108 -49.831) 50.868 2.383 ( 8.848 5.108 49.831) 50.868 5.416 ( -2.874 -1.659 -19.475) 19.755 5.416 ( -2.874 -1.659 19.475) 19.755 8.494 ( 1.778 1.026 -1.726) 2.682 8.494 ( 1.778 1.026 1.726) 2.682 8.548 ( 5.372 3.102 -2.563) 6.712 8.548 ( 5.372 3.102 2.563) 6.712 8.743 ( 2.356 1.360 -1.820) 3.273 8.743 ( 2.356 1.360 1.820) 3.273 8.782 ( 5.351 3.089 -1.585) 6.379 8.782 ( 5.351 3.089 1.585) 6.379 10.101 ( -0.419 -0.242 -0.159) 0.510 10.101 ( -0.419 -0.242 0.159) 0.510 10.153 ( -2.922 -1.687 -0.656) 3.437 10.153 ( -2.922 -1.687 0.656) 3.437 ======================= Grid point 486 (57/81) ======================= q-point: ( 0.13 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 13.742 7.934 -14.693) 21.626 1.405 ( 13.742 7.934 14.693) 21.626 1.736 ( 9.520 5.496 -24.973) 27.285 1.736 ( 9.520 5.496 24.973) 27.285 2.215 ( 7.417 4.282 -3.734) 9.342 2.215 ( 7.417 4.282 3.734) 9.342 2.674 ( 19.242 11.109 -6.893) 23.263 2.674 ( 19.242 11.109 6.893) 23.263 2.882 ( 30.505 17.612 -27.378) 44.613 2.882 ( 30.505 17.612 27.378) 44.613 5.348 ( -2.071 -1.196 -17.465) 17.628 5.348 ( -2.071 -1.196 17.465) 17.628 8.553 ( 3.151 1.819 -2.180) 4.242 8.553 ( 3.151 1.819 2.180) 4.242 8.675 ( 4.914 2.837 -6.043) 8.290 8.675 ( 4.914 2.837 6.043) 8.290 8.821 ( 4.093 2.363 -2.206) 5.216 8.821 ( 4.093 2.363 2.206) 5.216 8.940 ( 7.476 4.317 -1.714) 8.801 8.940 ( 7.476 4.317 1.714) 8.801 10.075 ( -1.749 -1.010 -1.427) 2.473 10.075 ( -1.749 -1.010 1.427) 2.473 10.114 ( 0.011 0.006 -0.241) 0.242 10.114 ( 0.011 0.006 0.241) 0.242 ======================= Grid point 488 (58/81) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 12.676 7.319 -11.598) 18.676 1.723 ( 12.676 7.319 11.598) 18.676 1.930 ( 8.045 4.645 -20.525) 22.529 1.930 ( 8.045 4.645 20.525) 22.529 2.390 ( 7.048 4.069 -3.064) 8.696 2.390 ( 7.048 4.069 3.064) 8.696 3.047 ( 11.287 6.516 -7.789) 15.183 3.047 ( 11.287 6.516 7.789) 15.183 3.642 ( 32.330 18.666 -18.605) 41.711 3.642 ( 32.330 18.666 18.605) 41.711 5.358 ( 3.573 2.063 -13.272) 13.898 5.358 ( 3.573 2.063 13.272) 13.898 8.636 ( 3.834 2.214 -2.460) 5.065 8.636 ( 3.834 2.214 2.460) 5.065 8.776 ( 3.788 2.187 -8.232) 9.322 8.776 ( 3.788 2.187 8.232) 9.322 8.929 ( 4.974 2.872 -2.588) 6.300 8.929 ( 4.974 2.872 2.588) 6.300 9.105 ( 6.113 3.530 -1.579) 7.234 9.105 ( 6.113 3.530 1.579) 7.234 10.041 ( -1.136 -0.656 -1.429) 1.940 10.041 ( -1.136 -0.656 1.429) 1.940 10.132 ( 1.292 0.746 -1.016) 1.805 10.132 ( 1.292 0.746 1.016) 1.805 ======================= Grid point 490 (59/81) ======================= q-point: ( 0.27 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( 9.082 5.244 -9.740) 14.313 1.981 ( 9.082 5.244 9.740) 14.313 2.123 ( 8.317 4.802 -12.515) 15.775 2.123 ( 8.317 4.802 12.515) 15.775 2.533 ( 4.962 2.865 -2.220) 6.145 2.533 ( 4.962 2.865 2.220) 6.145 3.193 ( 1.648 0.952 -10.722) 10.889 3.193 ( 1.648 0.952 10.722) 10.889 4.358 ( 28.158 16.257 -14.566) 35.628 4.358 ( 28.158 16.257 14.566) 35.628 5.516 ( 9.332 5.388 -8.132) 13.499 5.516 ( 9.332 5.388 8.132) 13.499 8.728 ( 3.866 2.232 -2.748) 5.243 8.728 ( 3.866 2.232 2.748) 5.243 8.860 ( 3.395 1.960 -8.119) 9.016 8.860 ( 3.395 1.960 8.119) 9.016 9.047 ( 4.967 2.868 -2.876) 6.416 9.047 ( 4.967 2.868 2.876) 6.416 9.216 ( 3.374 1.948 -1.283) 4.102 9.216 ( 3.374 1.948 1.283) 4.102 10.013 ( -1.472 -0.850 -1.133) 2.043 10.013 ( -1.472 -0.850 1.133) 2.043 10.164 ( 1.151 0.665 -1.680) 2.142 10.164 ( 1.151 0.665 1.680) 2.142 ======================= Grid point 492 (60/81) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 4.967 2.868 -8.598) 10.335 2.145 ( 4.967 2.868 8.598) 10.335 2.316 ( 7.973 4.603 -8.330) 12.416 2.316 ( 7.973 4.603 8.330) 12.416 2.619 ( 2.453 1.416 -1.590) 3.248 2.619 ( 2.453 1.416 1.590) 3.248 3.164 ( -3.277 -1.892 -12.884) 13.428 3.164 ( -3.277 -1.892 12.884) 13.428 4.954 ( 22.418 12.943 -11.836) 28.464 4.954 ( 22.418 12.943 11.836) 28.464 5.757 ( 10.246 5.915 -4.772) 12.757 5.757 ( 10.246 5.915 4.772) 12.757 8.814 ( 3.368 1.945 -3.057) 4.946 8.814 ( 3.368 1.945 3.057) 4.946 8.934 ( 2.834 1.636 -7.134) 7.849 8.934 ( 2.834 1.636 7.134) 7.849 9.156 ( 4.165 2.405 -3.078) 5.710 9.156 ( 4.165 2.405 3.078) 5.710 9.274 ( 1.819 1.050 -1.055) 2.350 9.274 ( 1.819 1.050 1.055) 2.350 9.965 ( -2.665 -1.538 -1.317) 3.347 9.965 ( -2.665 -1.538 1.317) 3.347 10.177 ( -0.146 -0.084 -2.164) 2.170 10.177 ( -0.146 -0.084 2.164) 2.170 ======================= Grid point 494 (61/81) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 1.943 1.122 -7.879) 8.192 2.223 ( 1.943 1.122 7.879) 8.192 2.493 ( 6.967 4.022 -9.691) 12.595 2.493 ( 6.967 4.022 9.691) 12.595 2.653 ( 0.588 0.340 -1.372) 1.531 2.653 ( 0.588 0.340 1.372) 1.531 3.066 ( -4.644 -2.681 -13.126) 14.180 3.066 ( -4.644 -2.681 13.126) 14.180 5.401 ( 15.374 8.876 -8.947) 19.879 5.401 ( 15.374 8.876 8.947) 19.879 5.965 ( 6.974 4.027 -4.130) 9.051 5.965 ( 6.974 4.027 4.130) 9.051 8.882 ( 2.344 1.353 -3.275) 4.249 8.882 ( 2.344 1.353 3.275) 4.249 8.988 ( 1.687 0.974 -6.304) 6.598 8.988 ( 1.687 0.974 6.304) 6.598 9.238 ( 2.761 1.594 -3.222) 4.532 9.238 ( 2.761 1.594 3.222) 4.532 9.314 ( 1.710 0.987 -1.041) 2.233 9.314 ( 1.710 0.987 1.041) 2.233 9.891 ( -3.365 -1.943 -1.758) 4.265 9.891 ( -3.365 -1.943 1.758) 4.265 10.160 ( -1.098 -0.634 -2.036) 2.399 10.160 ( -1.098 -0.634 2.036) 2.399 ======================= Grid point 496 (62/81) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 0.431 0.249 -7.542) 7.558 2.249 ( 0.431 0.249 7.542) 7.558 2.627 ( 3.773 2.178 -9.384) 10.346 2.627 ( 3.773 2.178 9.384) 10.346 2.657 ( -0.033 -0.019 -1.156) 1.157 2.657 ( -0.033 -0.019 1.156) 1.157 2.967 ( -3.026 -1.747 -8.196) 8.910 2.967 ( -3.026 -1.747 8.196) 8.910 5.656 ( 5.837 3.370 -4.003) 7.840 5.656 ( 5.837 3.370 4.003) 7.840 6.072 ( 2.162 1.248 -4.018) 4.731 6.072 ( 2.162 1.248 4.018) 4.731 8.920 ( 0.848 0.490 -3.369) 3.508 8.920 ( 0.848 0.490 3.369) 3.508 9.013 ( 0.509 0.294 -5.945) 5.974 9.013 ( 0.509 0.294 5.945) 5.974 9.283 ( 0.967 0.558 -3.301) 3.485 9.283 ( 0.967 0.558 3.301) 3.485 9.349 ( 1.005 0.580 -0.879) 1.455 9.349 ( 1.005 0.580 0.879) 1.455 9.825 ( -1.757 -1.014 -2.022) 2.864 9.825 ( -1.757 -1.014 2.022) 2.864 10.137 ( -0.637 -0.368 -1.347) 1.534 10.137 ( -0.637 -0.368 1.347) 1.534 ======================= Grid point 514 (63/81) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 9.440 16.351 -15.292) 24.297 1.362 ( 9.440 16.351 15.292) 24.297 1.645 ( 6.285 10.885 -22.914) 26.135 1.645 ( 6.285 10.885 22.914) 26.135 2.196 ( 4.989 8.641 -4.734) 11.044 2.196 ( 4.989 8.641 4.734) 11.044 2.538 ( 10.997 19.048 -4.123) 22.378 2.538 ( 10.997 19.048 4.123) 22.378 2.685 ( 14.807 25.646 -34.597) 45.541 2.685 ( 14.807 25.646 34.597) 45.541 5.362 ( -1.667 -2.887 -18.215) 18.518 5.362 ( -1.667 -2.887 18.215) 18.518 8.545 ( 2.161 3.742 -1.363) 4.531 8.545 ( 2.161 3.742 1.363) 4.531 8.635 ( 2.805 4.858 -4.387) 7.122 8.635 ( 2.805 4.858 4.387) 7.122 8.799 ( 2.223 3.850 -2.136) 4.932 8.799 ( 2.223 3.850 2.136) 4.932 8.891 ( 4.074 7.057 -1.179) 8.233 8.891 ( 4.074 7.057 1.179) 8.233 10.088 ( -0.792 -1.371 -1.506) 2.185 10.088 ( -0.792 -1.371 1.506) 2.185 10.112 ( -0.724 -1.254 -0.395) 1.502 10.112 ( -0.724 -1.254 0.395) 1.502 ======================= Grid point 516 (64/81) ======================= q-point: ( 0.13 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.692 ( 6.859 17.115 -10.257) 21.099 1.692 ( 6.859 17.115 10.257) 21.099 1.851 ( 8.275 7.585 -19.530) 22.526 1.851 ( 8.275 7.585 19.530) 22.526 2.382 ( 4.322 10.982 -4.082) 12.488 2.382 ( 4.322 10.982 4.082) 12.488 2.912 ( 12.145 10.948 -6.218) 17.494 2.912 ( 12.145 10.948 6.218) 17.494 3.334 ( 25.743 25.582 -21.712) 42.292 3.334 ( 25.743 25.582 21.712) 42.292 5.333 ( 0.807 0.333 -15.101) 15.126 5.333 ( 0.807 0.333 15.101) 15.126 8.632 ( 2.027 5.545 -1.735) 6.153 8.632 ( 2.027 5.545 1.735) 6.153 8.736 ( 3.754 3.324 -6.589) 8.280 8.736 ( 3.754 3.324 6.589) 8.280 8.892 ( 3.468 4.433 -2.388) 6.115 8.892 ( 3.468 4.433 2.388) 6.115 9.043 ( 5.387 5.354 -1.209) 7.691 9.043 ( 5.387 5.354 1.209) 7.691 10.053 ( -1.192 -1.048 -1.863) 2.448 10.053 ( -1.192 -1.048 1.863) 2.448 10.111 ( 1.007 -0.214 -0.897) 1.365 10.111 ( 1.007 -0.214 0.897) 1.365 ======================= Grid point 518 (65/81) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 6.134 9.384 -9.449) 14.662 1.933 ( 6.134 9.384 9.449) 14.662 2.099 ( 5.809 14.437 -10.470) 18.756 2.099 ( 5.809 14.437 10.470) 18.756 2.553 ( 1.962 11.167 -2.791) 11.677 2.553 ( 1.962 11.167 2.791) 11.677 3.144 ( 5.785 2.985 -9.122) 11.207 3.144 ( 5.785 2.985 9.122) 11.207 4.040 ( 27.152 19.870 -16.345) 37.406 4.040 ( 27.152 19.870 16.345) 37.406 5.420 ( 6.573 4.068 -10.267) 12.852 5.420 ( 6.573 4.068 10.267) 12.852 8.723 ( 1.768 5.593 -2.113) 6.235 8.723 ( 1.768 5.593 2.113) 6.235 8.832 ( 3.043 3.750 -7.117) 8.601 8.832 ( 3.043 3.750 7.117) 8.601 9.003 ( 3.907 3.980 -2.356) 6.054 9.003 ( 3.907 3.980 2.356) 6.054 9.175 ( 4.370 3.408 -1.183) 5.667 9.175 ( 4.370 3.408 1.183) 5.667 10.025 ( -1.075 -0.888 -1.344) 1.936 10.025 ( -1.075 -0.888 1.344) 1.936 10.135 ( 1.897 -0.486 -1.554) 2.500 10.135 ( 1.897 -0.486 1.554) 2.500 ======================= Grid point 520 (66/81) ======================= q-point: ( 0.27 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 5.600 6.638 -7.031) 11.174 2.118 ( 5.600 6.638 7.031) 11.174 2.317 ( 2.070 14.554 -8.717) 17.091 2.317 ( 2.070 14.554 8.717) 17.091 2.671 ( -0.835 9.925 -1.797) 10.121 2.671 ( -0.835 9.925 1.797) 10.121 3.191 ( -0.951 -0.614 -11.759) 11.813 3.191 ( -0.951 -0.614 11.759) 11.813 4.673 ( 24.420 14.505 -13.240) 31.337 4.673 ( 24.420 14.505 13.240) 31.337 5.625 ( 10.355 4.976 -5.858) 12.896 5.625 ( 10.355 4.976 5.858) 12.896 8.806 ( 1.742 4.672 -2.262) 5.476 8.806 ( 1.742 4.672 2.262) 5.476 8.918 ( 2.056 4.042 -6.384) 7.830 8.918 ( 2.056 4.042 6.384) 7.830 9.100 ( 3.663 1.680 -2.308) 4.644 9.100 ( 3.663 1.680 2.308) 4.644 9.270 ( 2.445 3.906 -1.021) 4.720 9.270 ( 2.445 3.906 1.021) 4.720 9.990 ( -1.847 -1.194 -1.060) 2.442 9.990 ( -1.847 -1.194 1.060) 2.442 10.158 ( 1.461 -1.155 -2.086) 2.796 10.158 ( 1.461 -1.155 2.086) 2.796 ======================= Grid point 522 (67/81) ======================= q-point: ( 0.33 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.256 ( 2.054 6.715 -6.479) 9.555 2.256 ( 2.054 6.715 6.479) 9.555 2.477 ( 1.534 11.507 -8.665) 14.486 2.477 ( 1.534 11.507 8.665) 14.486 2.729 ( -3.083 8.577 -1.381) 9.218 2.729 ( -3.083 8.577 1.381) 9.218 3.127 ( -4.509 -1.305 -12.982) 13.805 3.127 ( -4.509 -1.305 12.982) 13.805 5.184 ( 19.367 9.668 -10.646) 24.123 5.184 ( 19.367 9.668 10.646) 24.123 5.850 ( 9.661 3.037 -3.887) 10.847 5.850 ( 9.661 3.037 3.887) 10.847 8.877 ( 1.455 3.601 -2.377) 4.554 8.877 ( 1.455 3.601 2.377) 4.554 8.983 ( 0.991 3.257 -5.558) 6.517 8.983 ( 0.991 3.257 5.558) 6.517 9.166 ( 3.552 -0.931 -1.874) 4.123 9.166 ( 3.552 -0.931 1.874) 4.123 9.346 ( 0.700 5.450 -1.151) 5.614 9.346 ( 0.700 5.450 1.151) 5.614 9.934 ( -3.086 -1.226 -1.396) 3.602 9.934 ( -3.086 -1.226 1.396) 3.602 10.160 ( 0.185 -1.346 -2.203) 2.588 10.160 ( 0.185 -1.346 2.203) 2.588 ======================= Grid point 524 (68/81) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -2.188 7.504 -6.466) 10.144 2.325 ( -2.188 7.504 6.466) 10.144 2.612 ( 2.043 8.085 -9.745) 12.826 2.612 ( 2.043 8.085 9.745) 12.826 2.747 ( -4.104 7.949 -1.685) 9.103 2.747 ( -4.104 7.949 1.685) 9.103 3.024 ( -5.236 -1.012 -11.481) 12.659 3.024 ( -5.236 -1.012 11.481) 12.659 5.537 ( 11.882 4.468 -7.008) 14.500 5.537 ( 11.882 4.468 7.008) 14.500 6.004 ( 5.880 -0.222 -3.876) 7.046 6.004 ( 5.880 -0.222 3.876) 7.046 8.927 ( 0.597 2.583 -2.595) 3.710 8.927 ( 0.597 2.583 2.595) 3.710 9.017 ( -0.061 2.075 -5.188) 5.587 9.017 ( -0.061 2.075 5.188) 5.587 9.210 ( 3.277 -2.380 -1.326) 4.262 9.210 ( 3.277 -2.380 1.326) 4.262 9.403 ( -0.718 5.506 -1.974) 5.893 9.403 ( -0.718 5.506 1.974) 5.893 9.866 ( -3.268 -0.226 -1.929) 3.802 9.866 ( -3.268 -0.226 1.929) 3.802 10.144 ( -0.567 -0.655 -1.794) 1.992 10.144 ( -0.567 -0.655 1.794) 1.992 ======================= Grid point 526 (69/81) ======================= q-point: ( 0.47 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( -4.270 7.396 -6.416) 10.682 2.343 ( -4.270 7.396 6.416) 10.682 2.680 ( -2.644 4.579 -6.867) 8.667 2.680 ( -2.644 4.579 6.867) 8.667 2.754 ( -4.310 7.466 -2.420) 8.954 2.754 ( -4.310 7.466 2.420) 8.954 2.959 ( -0.895 1.551 -1.871) 2.590 2.959 ( -0.895 1.551 1.871) 2.590 5.669 ( 1.136 -1.968 -1.742) 2.863 5.669 ( 1.136 -1.968 1.742) 2.863 6.053 ( 1.745 -3.023 -3.447) 4.906 6.053 ( 1.745 -3.023 3.447) 4.906 8.947 ( -0.936 1.621 -2.806) 3.373 8.947 ( -0.936 1.621 2.806) 3.373 9.026 ( -0.766 1.328 -5.277) 5.495 9.026 ( -0.766 1.328 5.277) 5.495 9.228 ( 2.010 -3.481 -1.024) 4.148 9.228 ( 2.010 -3.481 1.024) 4.148 9.426 ( -2.542 4.402 -2.565) 5.694 9.426 ( -2.542 4.402 2.565) 5.694 9.833 ( -0.997 1.727 -2.224) 2.987 9.833 ( -0.997 1.727 2.224) 2.987 10.134 ( -0.115 0.198 -1.425) 1.443 10.134 ( -0.115 0.198 1.425) 1.443 ======================= Grid point 548 (70/81) ======================= q-point: ( 0.13 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.926 ( 4.504 7.800 -12.764) 15.622 1.926 ( 4.504 7.800 12.764) 15.622 2.144 ( 10.283 17.811 -6.218) 21.486 2.144 ( 10.283 17.811 6.218) 21.486 2.613 ( 6.210 10.756 -3.407) 12.878 2.613 ( 6.210 10.756 3.407) 12.878 3.094 ( 3.895 6.746 -7.902) 11.097 3.094 ( 3.895 6.746 7.902) 11.097 3.884 ( 16.036 27.775 -17.580) 36.574 3.884 ( 16.036 27.775 17.580) 36.574 5.381 ( 2.705 4.685 -11.225) 12.461 5.381 ( 2.705 4.685 11.225) 12.461 8.743 ( 2.660 4.607 -1.981) 5.676 8.743 ( 2.660 4.607 1.981) 5.676 8.826 ( 3.324 5.758 -3.417) 7.476 8.826 ( 3.324 5.758 3.417) 7.476 8.989 ( 2.711 4.696 -1.971) 5.769 8.989 ( 2.711 4.696 1.971) 5.769 9.149 ( 2.925 5.065 -0.254) 5.855 9.149 ( 2.925 5.065 0.254) 5.855 10.032 ( -0.581 -1.007 -1.844) 2.180 10.032 ( -0.581 -1.007 1.844) 2.180 10.109 ( 0.051 0.089 -1.826) 1.829 10.109 ( 0.051 0.089 1.826) 1.829 ======================= Grid point 550 (71/81) ======================= q-point: ( 0.20 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 5.211 6.818 -7.537) 11.421 2.085 ( 5.211 6.818 7.537) 11.421 2.459 ( 4.075 17.934 -6.858) 19.628 2.459 ( 4.075 17.934 6.858) 19.628 2.792 ( 1.271 10.936 -1.831) 11.161 2.792 ( 1.271 10.936 1.831) 11.161 3.186 ( 1.738 1.786 -9.934) 10.242 3.186 ( 1.738 1.786 9.934) 10.242 4.442 ( 19.431 19.563 -14.618) 31.209 4.442 ( 19.431 19.563 14.618) 31.209 5.521 ( 6.752 5.779 -6.866) 11.230 5.521 ( 6.752 5.779 6.866) 11.230 8.821 ( 1.756 3.756 -3.469) 5.406 8.821 ( 1.756 3.756 3.469) 5.406 8.944 ( 1.974 6.590 -2.373) 7.277 8.944 ( 1.974 6.590 2.373) 7.277 9.070 ( 2.206 2.409 -1.525) 3.605 9.070 ( 2.206 2.409 1.525) 3.605 9.258 ( 3.757 4.998 -0.779) 6.301 9.258 ( 3.757 4.998 0.779) 6.301 10.010 ( -1.263 -0.448 -1.377) 1.922 10.010 ( -1.263 -0.448 1.377) 1.922 10.115 ( 1.299 -1.395 -2.293) 2.982 10.115 ( 1.299 -1.395 2.293) 2.982 ======================= Grid point 552 (72/81) ======================= q-point: ( 0.27 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 5.235 6.044 -3.875) 8.886 2.244 ( 5.235 6.044 3.875) 8.886 2.651 ( -1.580 16.056 -6.745) 17.487 2.651 ( -1.580 16.056 6.745) 17.487 2.884 ( -2.376 9.583 -1.521) 9.989 2.884 ( -2.376 9.583 1.521) 9.989 3.195 ( -2.630 1.926 -10.573) 11.064 3.195 ( -2.630 1.926 10.573) 11.064 4.949 ( 18.955 12.766 -12.213) 25.912 4.949 ( 18.955 12.766 12.213) 25.912 5.713 ( 8.752 3.683 -3.593) 10.152 5.713 ( 8.752 3.683 3.593) 10.152 8.885 ( 1.555 2.991 -2.626) 4.273 8.885 ( 1.555 2.991 2.626) 4.273 9.019 ( 0.312 4.629 -2.411) 5.229 9.019 ( 0.312 4.629 2.411) 5.229 9.120 ( 1.513 1.378 -1.930) 2.813 9.120 ( 1.513 1.378 1.930) 2.813 9.374 ( 2.766 5.706 -0.946) 6.411 9.374 ( 2.766 5.706 0.946) 6.411 9.974 ( -2.422 -0.231 -1.308) 2.763 9.974 ( -2.422 -0.231 1.308) 2.763 10.126 ( 1.677 -1.601 -2.253) 3.233 10.126 ( 1.677 -1.601 2.253) 3.233 ======================= Grid point 554 (73/81) ======================= q-point: ( 0.33 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 3.257 5.637 -5.020) 8.221 2.382 ( 3.257 5.637 5.020) 8.221 2.750 ( -3.138 12.777 -7.226) 15.011 2.750 ( -3.138 12.777 7.226) 15.011 2.914 ( -4.409 8.325 -3.781) 10.151 2.914 ( -4.409 8.325 3.781) 10.151 3.143 ( -6.348 4.065 -9.248) 11.931 3.143 ( -6.348 4.065 9.248) 11.931 5.351 ( 14.826 6.993 -9.466) 18.929 5.351 ( 14.826 6.993 9.466) 18.929 5.879 ( 7.383 -0.059 -2.916) 7.939 5.879 ( 7.383 -0.059 2.916) 7.939 8.934 ( 1.148 1.888 -2.004) 2.983 8.934 ( 1.148 1.888 2.004) 2.983 9.059 ( -0.319 3.382 -2.192) 4.042 9.059 ( -0.319 3.382 2.192) 4.042 9.152 ( 1.203 0.327 -1.660) 2.076 9.152 ( 1.203 0.327 1.660) 2.076 9.461 ( 0.610 5.365 -1.722) 5.668 9.461 ( 0.610 5.365 1.722) 5.668 9.924 ( -3.027 0.263 -1.926) 3.597 9.924 ( -3.027 0.263 1.926) 3.597 10.139 ( 0.713 -0.218 -2.077) 2.207 10.139 ( 0.713 -0.218 2.077) 2.207 ======================= Grid point 556 (74/81) ======================= q-point: ( 0.40 0.13 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( -0.725 5.305 -4.748) 7.156 2.462 ( -0.725 5.305 4.748) 7.156 2.815 ( -1.882 8.384 -7.037) 11.106 2.815 ( -1.882 8.384 7.037) 11.106 2.904 ( -5.561 7.611 -5.040) 10.689 2.904 ( -5.561 7.611 5.040) 10.689 3.078 ( -7.016 7.772 -4.607) 11.439 3.078 ( -7.016 7.772 4.607) 11.439 5.590 ( 6.771 1.065 -4.715) 8.319 5.590 ( 6.771 1.065 4.715) 8.319 5.961 ( 4.209 -3.654 -2.641) 6.168 5.961 ( 4.209 -3.654 2.641) 6.168 8.963 ( 0.447 0.828 -1.955) 2.170 8.963 ( 0.447 0.828 1.955) 2.170 9.076 ( -1.488 3.232 -2.811) 4.535 9.076 ( -1.488 3.232 2.811) 4.535 9.171 ( 1.262 -1.130 -0.721) 1.842 9.171 ( 1.262 -1.130 0.721) 1.842 9.503 ( -1.242 4.160 -2.791) 5.161 9.503 ( -1.242 4.160 2.791) 5.161 9.885 ( -2.339 1.761 -2.500) 3.850 9.885 ( -2.339 1.761 2.500) 3.850 10.146 ( -0.397 1.035 -1.978) 2.267 10.146 ( -0.397 1.035 1.978) 2.267 ======================= Grid point 580 (75/81) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.226 ( 4.092 7.088 -2.015) 8.429 2.226 ( 4.092 7.088 2.015) 8.429 2.759 ( 6.105 10.575 -5.497) 13.391 2.759 ( 6.105 10.575 5.497) 13.391 2.961 ( 3.271 5.666 -2.165) 6.891 2.961 ( 3.271 5.666 2.165) 6.891 3.236 ( 1.736 3.008 -7.756) 8.498 3.236 ( 1.736 3.008 7.756) 8.498 4.835 ( 10.926 18.924 -13.014) 25.433 4.835 ( 10.926 18.924 13.014) 25.433 5.649 ( 3.775 6.538 -3.483) 8.315 5.649 ( 3.775 6.538 3.483) 8.315 8.886 ( 1.592 2.758 -3.091) 4.438 8.886 ( 1.592 2.758 3.091) 4.438 9.037 ( 1.128 1.955 -0.871) 2.419 9.037 ( 1.128 1.955 0.871) 2.419 9.127 ( 2.046 3.543 -0.639) 4.141 9.127 ( 2.046 3.543 0.639) 4.141 9.373 ( 3.479 6.026 -0.459) 6.973 9.373 ( 3.479 6.026 0.459) 6.973 10.003 ( -0.421 -0.729 -2.044) 2.211 10.003 ( -0.421 -0.729 2.044) 2.211 10.092 ( -0.090 -0.156 -2.389) 2.396 10.092 ( -0.090 -0.156 2.389) 2.396 ======================= Grid point 582 (76/81) ======================= q-point: ( 0.27 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 4.264 6.281 -2.957) 8.147 2.370 ( 4.264 6.281 2.957) 8.147 2.875 ( -0.656 4.242 -7.025) 8.232 2.875 ( -0.656 4.242 7.025) 8.232 3.055 ( -0.455 8.633 -4.932) 9.953 3.055 ( -0.455 8.633 4.932) 9.953 3.283 ( -1.953 5.632 -4.616) 7.539 3.283 ( -1.953 5.632 4.616) 7.539 5.199 ( 12.090 11.910 -11.106) 20.282 5.199 ( 12.090 11.910 11.106) 20.282 5.774 ( 4.876 2.335 -1.210) 5.540 5.774 ( 4.876 2.335 1.210) 5.540 8.932 ( 1.040 1.685 -1.662) 2.585 8.932 ( 1.040 1.685 1.662) 2.585 9.064 ( 1.105 0.903 -1.548) 2.105 9.064 ( 1.105 0.903 1.548) 2.105 9.179 ( -0.310 3.017 -1.258) 3.283 9.179 ( -0.310 3.017 1.258) 3.283 9.487 ( 2.430 5.224 -0.818) 5.819 9.487 ( 2.430 5.224 0.818) 5.819 9.970 ( -2.058 -0.687 -2.394) 3.231 9.970 ( -2.058 -0.687 2.394) 3.231 10.119 ( 1.821 1.490 -1.814) 2.971 10.119 ( 1.821 1.490 1.814) 2.971 ======================= Grid point 584 (77/81) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 2.560 5.433 -4.600) 7.566 2.493 ( 2.560 5.433 4.600) 7.566 2.869 ( -1.347 -0.173 -9.629) 9.725 2.869 ( -1.347 -0.173 9.629) 9.725 3.112 ( -4.226 10.705 -4.736) 12.445 3.112 ( -4.226 10.705 4.736) 12.445 3.282 ( -5.309 7.676 -2.635) 9.698 3.282 ( -5.309 7.676 2.635) 9.698 5.480 ( 8.797 5.905 -8.014) 13.285 5.480 ( 8.797 5.905 8.014) 13.285 5.854 ( 3.845 -2.223 -2.172) 4.944 5.854 ( 3.845 -2.223 2.172) 4.944 8.959 ( 0.685 0.789 -1.091) 1.511 8.959 ( 0.685 0.789 1.091) 1.511 9.096 ( 1.169 0.735 -1.508) 2.045 9.096 ( 1.169 0.735 1.508) 2.045 9.186 ( -1.432 2.146 -1.232) 2.859 9.186 ( -1.432 2.146 1.232) 2.859 9.554 ( 0.031 3.635 -2.296) 4.300 9.554 ( 0.031 3.635 2.296) 4.300 9.934 ( -1.675 0.553 -2.158) 2.787 9.934 ( -1.675 0.553 2.158) 2.787 10.165 ( 0.530 2.710 -1.804) 3.298 10.165 ( 0.530 2.710 1.804) 3.298 ======================= Grid point 586 (78/81) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( -1.999 3.463 -2.102) 4.518 2.549 ( -1.999 3.463 2.102) 4.518 2.851 ( 0.605 -1.048 -10.463) 10.532 2.851 ( 0.605 -1.048 10.463) 10.532 3.129 ( -6.265 10.851 -4.305) 13.248 3.129 ( -6.265 10.851 4.305) 13.248 3.271 ( -5.246 9.086 -1.517) 10.600 3.271 ( -5.246 9.086 1.517) 10.600 5.596 ( 0.039 -0.068 -3.411) 3.412 5.596 ( 0.039 -0.068 3.411) 3.412 5.872 ( 2.696 -4.670 -0.020) 5.392 5.872 ( 2.696 -4.670 0.020) 5.392 8.971 ( -0.085 0.147 -0.891) 0.907 8.971 ( -0.085 0.147 0.891) 0.907 9.110 ( 0.022 -0.038 -1.223) 1.224 9.110 ( 0.022 -0.038 1.223) 1.224 9.183 ( -1.234 2.137 -1.111) 2.706 9.183 ( -1.234 2.137 1.111) 2.706 9.570 ( -1.422 2.463 -2.986) 4.124 9.570 ( -1.422 2.463 2.986) 4.124 9.923 ( -0.998 1.729 -2.098) 2.896 9.923 ( -0.998 1.729 2.098) 2.896 10.184 ( -1.415 2.452 -1.824) 3.368 10.184 ( -1.415 2.452 1.824) 3.368 ======================= Grid point 614 (79/81) ======================= q-point: ( 0.27 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 3.501 6.064 -4.888) 8.539 2.497 ( 3.501 6.064 4.888) 8.539 2.879 ( -1.190 -2.062 -10.673) 10.935 2.879 ( -1.190 -2.062 10.673) 10.935 3.210 ( 3.298 5.712 -3.875) 7.650 3.210 ( 3.298 5.712 3.875) 7.650 3.375 ( 1.670 2.893 -1.234) 3.561 3.375 ( 1.670 2.893 1.234) 3.561 5.428 ( 5.952 10.309 -9.410) 15.174 5.428 ( 5.952 10.309 9.410) 15.174 5.805 ( 0.297 0.515 -2.082) 2.166 5.805 ( 0.297 0.515 2.082) 2.166 8.957 ( 0.538 0.931 -0.569) 1.217 8.957 ( 0.538 0.931 0.569) 1.217 9.086 ( 0.698 1.209 -1.316) 1.918 9.086 ( 0.698 1.209 1.316) 1.918 9.214 ( 0.378 0.654 -0.219) 0.786 9.214 ( 0.378 0.654 0.219) 0.786 9.573 ( 1.665 2.884 -2.044) 3.907 9.573 ( 1.665 2.884 2.044) 3.907 9.952 ( -0.375 -0.650 -1.588) 1.756 9.952 ( -0.375 -0.650 1.588) 1.756 10.175 ( 1.866 3.233 -1.161) 3.909 10.175 ( 1.866 3.233 1.161) 3.909 ======================= Grid point 616 (80/81) ======================= q-point: ( 0.33 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 1.150 5.002 -3.698) 6.326 2.601 ( 1.150 5.002 3.698) 6.326 2.828 ( -0.798 -3.044 -12.379) 12.773 2.828 ( -0.798 -3.044 12.379) 12.773 3.284 ( -1.295 5.723 -2.613) 6.424 3.284 ( -1.295 5.723 2.613) 6.424 3.404 ( -1.780 3.946 -0.479) 4.356 3.404 ( -1.780 3.946 0.479) 4.356 5.597 ( 3.019 5.511 -5.871) 8.600 5.597 ( 3.019 5.511 5.871) 8.600 5.794 ( 0.665 -3.548 -3.633) 5.121 5.794 ( 0.665 -3.548 3.633) 5.121 8.973 ( 0.245 0.589 -0.302) 0.706 8.973 ( 0.245 0.589 0.302) 0.706 9.103 ( 0.371 0.071 -0.647) 0.749 9.103 ( 0.371 0.071 0.647) 0.749 9.220 ( -0.520 1.152 -0.346) 1.311 9.220 ( -0.520 1.152 0.346) 1.311 9.604 ( -0.202 1.299 -3.213) 3.471 9.604 ( -0.202 1.299 3.213) 3.471 9.949 ( -0.323 0.817 -0.748) 1.154 9.949 ( -0.323 0.817 0.748) 1.154 10.226 ( 0.100 2.673 -0.917) 2.828 10.226 ( 0.100 2.673 0.917) 2.828 ======================= Grid point 646 (81/81) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( -0.000 -0.000 -0.000) 0.000 2.669 ( -0.000 -0.000 0.000) 0.000 2.780 ( -0.000 -0.000 -16.097) 16.097 2.780 ( -0.000 -0.000 16.097) 16.097 3.342 ( -0.000 -0.000 0.000) 0.000 3.342 ( -0.000 -0.000 0.000) 0.000 3.443 ( -0.000 -0.000 -0.000) 0.000 3.443 ( -0.000 -0.000 0.000) 0.000 5.686 ( 0.000 0.000 -0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.726 ( -0.000 -0.000 -9.524) 9.524 5.726 ( -0.000 -0.000 9.524) 9.524 8.980 ( -0.000 -0.000 -0.133) 0.133 8.980 ( -0.000 -0.000 0.133) 0.133 9.103 ( -0.000 -0.000 -0.000) 0.000 9.103 ( -0.000 -0.000 0.000) 0.000 9.232 ( -0.000 -0.000 0.000) 0.000 9.232 ( -0.000 -0.000 0.000) 0.000 9.615 ( -0.000 -0.000 -3.625) 3.625 9.615 ( -0.000 -0.000 3.625) 3.625 9.959 ( -0.000 -0.000 -0.000) 0.000 9.959 ( -0.000 -0.000 0.000) 0.000 10.256 ( -0.000 -0.000 0.000) 0.000 10.256 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/21600 10.0 1533.368 1533.368 1078.385 0.000 0.000 -0.000 3/21600 20.0 590.150 590.150 627.538 0.000 0.000 -0.000 3/21600 30.0 389.589 389.589 448.475 0.000 0.000 -0.000 3/21600 40.0 320.999 320.999 363.326 0.000 0.000 -0.000 3/21600 50.0 275.681 275.681 305.511 0.000 0.000 -0.000 3/21600 60.0 237.670 237.670 257.972 0.000 0.000 -0.000 3/21600 70.0 204.535 204.535 217.389 0.000 0.000 -0.000 3/21600 80.0 176.528 176.528 183.874 0.000 0.000 -0.000 3/21600 90.0 153.620 153.620 157.147 0.000 0.000 -0.000 3/21600 100.0 135.199 135.199 136.174 0.000 0.000 -0.000 3/21600 110.0 120.421 120.421 119.718 0.000 0.000 -0.000 3/21600 120.0 108.486 108.486 106.682 0.000 0.000 -0.000 3/21600 130.0 98.740 98.740 96.214 0.000 0.000 -0.000 3/21600 140.0 90.674 90.674 87.679 0.000 0.000 -0.000 3/21600 150.0 83.910 83.910 80.613 0.000 0.000 -0.000 3/21600 160.0 78.165 78.165 74.681 0.000 0.000 -0.000 3/21600 170.0 73.227 73.227 69.634 0.000 0.000 -0.000 3/21600 180.0 68.937 68.937 65.290 0.000 0.000 -0.000 3/21600 190.0 65.173 65.173 61.511 0.000 0.000 -0.000 3/21600 200.0 61.843 61.843 58.191 0.000 0.000 -0.000 3/21600 210.0 58.872 58.872 55.250 0.000 0.000 -0.000 3/21600 220.0 56.203 56.203 52.625 0.000 0.000 -0.000 3/21600 230.0 53.791 53.791 50.266 0.000 0.000 -0.000 3/21600 240.0 51.599 51.599 48.133 0.000 0.000 -0.000 3/21600 250.0 49.597 49.597 46.193 0.000 0.000 -0.000 3/21600 260.0 47.759 47.759 44.421 0.000 0.000 -0.000 3/21600 270.0 46.065 46.065 42.794 0.000 0.000 -0.000 3/21600 280.0 44.498 44.498 41.294 0.000 0.000 -0.000 3/21600 290.0 43.043 43.043 39.906 0.000 0.000 -0.000 3/21600 300.0 41.689 41.689 38.618 0.000 0.000 -0.000 3/21600 310.0 40.424 40.424 37.419 0.000 0.000 -0.000 3/21600 320.0 39.240 39.240 36.298 0.000 0.000 -0.000 3/21600 330.0 38.128 38.128 35.249 0.000 0.000 -0.000 3/21600 340.0 37.082 37.082 34.264 0.000 0.000 -0.000 3/21600 350.0 36.096 36.096 33.338 0.000 0.000 -0.000 3/21600 360.0 35.164 35.164 32.464 0.000 0.000 -0.000 3/21600 370.0 34.282 34.282 31.639 0.000 0.000 -0.000 3/21600 380.0 33.447 33.447 30.858 0.000 0.000 -0.000 3/21600 390.0 32.653 32.653 30.117 0.000 0.000 -0.000 3/21600 400.0 31.898 31.898 29.414 0.000 0.000 -0.000 3/21600 410.0 31.180 31.180 28.745 0.000 0.000 -0.000 3/21600 420.0 30.494 30.494 28.108 0.000 0.000 -0.000 3/21600 430.0 29.840 29.840 27.500 0.000 0.000 -0.000 3/21600 440.0 29.215 29.215 26.920 0.000 0.000 -0.000 3/21600 450.0 28.616 28.616 26.366 0.000 0.000 -0.000 3/21600 460.0 28.043 28.043 25.835 0.000 0.000 -0.000 3/21600 470.0 27.493 27.493 25.326 0.000 0.000 -0.000 3/21600 480.0 26.965 26.965 24.838 0.000 0.000 -0.000 3/21600 490.0 26.458 26.458 24.370 0.000 0.000 -0.000 3/21600 500.0 25.970 25.970 23.920 0.000 0.000 -0.000 3/21600 510.0 25.501 25.501 23.487 0.000 0.000 -0.000 3/21600 520.0 25.049 25.049 23.071 0.000 0.000 -0.000 3/21600 530.0 24.613 24.613 22.669 0.000 0.000 -0.000 3/21600 540.0 24.193 24.193 22.282 0.000 0.000 -0.000 3/21600 550.0 23.787 23.787 21.909 0.000 0.000 -0.000 3/21600 560.0 23.395 23.395 21.549 0.000 0.000 -0.000 3/21600 570.0 23.017 23.017 21.200 0.000 0.000 -0.000 3/21600 580.0 22.650 22.650 20.864 0.000 0.000 -0.000 3/21600 590.0 22.296 22.296 20.538 0.000 0.000 -0.000 3/21600 600.0 21.953 21.953 20.223 0.000 0.000 -0.000 3/21600 610.0 21.620 21.620 19.917 0.000 0.000 -0.000 3/21600 620.0 21.298 21.298 19.622 0.000 0.000 -0.000 3/21600 630.0 20.985 20.985 19.335 0.000 0.000 -0.000 3/21600 640.0 20.682 20.682 19.056 0.000 0.000 -0.000 3/21600 650.0 20.387 20.387 18.786 0.000 0.000 -0.000 3/21600 660.0 20.101 20.101 18.524 0.000 0.000 -0.000 3/21600 670.0 19.823 19.823 18.269 0.000 0.000 -0.000 3/21600 680.0 19.553 19.553 18.022 0.000 0.000 -0.000 3/21600 690.0 19.290 19.290 17.781 0.000 0.000 -0.000 3/21600 700.0 19.035 19.035 17.547 0.000 0.000 -0.000 3/21600 710.0 18.786 18.786 17.319 0.000 0.000 -0.000 3/21600 720.0 18.544 18.544 17.097 0.000 0.000 -0.000 3/21600 730.0 18.308 18.308 16.881 0.000 0.000 -0.000 3/21600 740.0 18.078 18.078 16.670 0.000 0.000 -0.000 3/21600 750.0 17.854 17.854 16.465 0.000 0.000 -0.000 3/21600 760.0 17.635 17.635 16.265 0.000 0.000 -0.000 3/21600 770.0 17.422 17.422 16.070 0.000 0.000 -0.000 3/21600 780.0 17.214 17.214 15.880 0.000 0.000 -0.000 3/21600 790.0 17.011 17.011 15.694 0.000 0.000 -0.000 3/21600 800.0 16.813 16.813 15.513 0.000 0.000 -0.000 3/21600 810.0 16.620 16.620 15.336 0.000 0.000 -0.000 3/21600 820.0 16.431 16.431 15.163 0.000 0.000 -0.000 3/21600 830.0 16.246 16.246 14.994 0.000 0.000 -0.000 3/21600 840.0 16.066 16.066 14.828 0.000 0.000 -0.000 3/21600 850.0 15.889 15.889 14.667 0.000 0.000 -0.000 3/21600 860.0 15.717 15.717 14.509 0.000 0.000 -0.000 3/21600 870.0 15.548 15.548 14.355 0.000 0.000 -0.000 3/21600 880.0 15.382 15.382 14.203 0.000 0.000 -0.000 3/21600 890.0 15.221 15.221 14.055 0.000 0.000 -0.000 3/21600 900.0 15.063 15.063 13.911 0.000 0.000 -0.000 3/21600 910.0 14.908 14.908 13.769 0.000 0.000 -0.000 3/21600 920.0 14.756 14.756 13.630 0.000 0.000 -0.000 3/21600 930.0 14.607 14.607 13.494 0.000 0.000 -0.000 3/21600 940.0 14.461 14.461 13.361 0.000 0.000 -0.000 3/21600 950.0 14.319 14.319 13.230 0.000 0.000 -0.000 3/21600 960.0 14.179 14.179 13.102 0.000 0.000 -0.000 3/21600 970.0 14.042 14.042 12.976 0.000 0.000 -0.000 3/21600 980.0 13.907 13.907 12.853 0.000 0.000 -0.000 3/21600 990.0 13.775 13.775 12.732 0.000 0.000 -0.000 3/21600 1000.0 13.646 13.646 12.614 0.000 0.000 -0.000 3/21600 Thermal conductivity related properties were written into "kappa-m15154.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:40:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|