----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:48:34]------------------------- 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: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.156201915000000 2.156201915000000 6.672153410000000 b 2.156201915000000 -2.156201915000000 6.672153410000000 c 2.156201915000000 2.156201915000000 -6.672153410000000 Atomic positions (fractional): *1 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 *3 O 0.14539612772937 0.14539612772937 0.00000000000000 15.999 4 O 0.85460387227063 0.85460387227063 0.00000000000000 15.999 *5 K 0.65204607529766 0.65204607529766 0.00000000000000 39.098 6 K 0.34795392470234 0.34795392470234 0.00000000000000 39.098 *7 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.312403829999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.312403829999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.344306820000000 Atomic positions (fractional): *1 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 O 0.00000000000000 0.00000000000000 0.14539612772937 15.999 > 3 4 O 0.50000000000000 0.50000000000000 0.35460387227063 15.999 > 4 5 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 6 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 2 7 O 0.50000000000000 0.50000000000000 0.64539612772937 15.999 > 3 8 O 0.00000000000000 0.00000000000000 0.85460387227063 15.999 > 4 *9 K 0.50000000000000 0.50000000000000 0.15204607529766 39.098 > 5 10 K 0.00000000000000 0.00000000000000 0.34795392470234 39.098 > 6 11 K 0.00000000000000 0.00000000000000 0.65204607529766 39.098 > 5 12 K 0.50000000000000 0.50000000000000 0.84795392470234 39.098 > 6 *13 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 7 14 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.937211489999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.937211489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.344306820000000 Atomic positions (fractional): *1 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 2 11 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 2 12 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 2 13 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 2 14 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 2 15 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 2 16 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 2 17 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 2 18 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 2 *19 O 0.00000000000000 0.00000000000000 0.14539612772937 15.999 > 3 20 O 0.33333333333333 0.00000000000000 0.14539612772937 15.999 > 3 21 O 0.66666666666667 0.00000000000000 0.14539612772937 15.999 > 3 22 O 0.00000000000000 0.33333333333333 0.14539612772937 15.999 > 3 23 O 0.33333333333333 0.33333333333333 0.14539612772937 15.999 > 3 24 O 0.66666666666667 0.33333333333333 0.14539612772937 15.999 > 3 25 O 0.00000000000000 0.66666666666667 0.14539612772937 15.999 > 3 26 O 0.33333333333333 0.66666666666667 0.14539612772937 15.999 > 3 27 O 0.66666666666667 0.66666666666667 0.14539612772937 15.999 > 3 28 O 0.16666666666667 0.16666666666667 0.35460387227063 15.999 > 4 29 O 0.50000000000000 0.16666666666667 0.35460387227063 15.999 > 4 30 O 0.83333333333333 0.16666666666667 0.35460387227063 15.999 > 4 31 O 0.16666666666667 0.50000000000000 0.35460387227063 15.999 > 4 32 O 0.50000000000000 0.50000000000000 0.35460387227063 15.999 > 4 33 O 0.83333333333333 0.50000000000000 0.35460387227063 15.999 > 4 34 O 0.16666666666667 0.83333333333333 0.35460387227063 15.999 > 4 35 O 0.50000000000000 0.83333333333333 0.35460387227063 15.999 > 4 36 O 0.83333333333333 0.83333333333333 0.35460387227063 15.999 > 4 37 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 1 38 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 39 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 1 40 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 1 41 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 1 42 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 1 43 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 1 44 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 1 45 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 2 47 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 2 48 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 2 49 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 2 50 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 2 51 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 2 52 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 2 53 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 2 54 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 2 55 O 0.16666666666667 0.16666666666667 0.64539612772937 15.999 > 3 56 O 0.50000000000000 0.16666666666667 0.64539612772937 15.999 > 3 57 O 0.83333333333333 0.16666666666667 0.64539612772937 15.999 > 3 58 O 0.16666666666667 0.50000000000000 0.64539612772937 15.999 > 3 59 O 0.50000000000000 0.50000000000000 0.64539612772937 15.999 > 3 60 O 0.83333333333333 0.50000000000000 0.64539612772937 15.999 > 3 61 O 0.16666666666667 0.83333333333333 0.64539612772937 15.999 > 3 62 O 0.50000000000000 0.83333333333333 0.64539612772937 15.999 > 3 63 O 0.83333333333333 0.83333333333333 0.64539612772937 15.999 > 3 64 O 0.00000000000000 0.00000000000000 0.85460387227063 15.999 > 4 65 O 0.33333333333333 0.00000000000000 0.85460387227063 15.999 > 4 66 O 0.66666666666667 0.00000000000000 0.85460387227063 15.999 > 4 67 O 0.00000000000000 0.33333333333333 0.85460387227063 15.999 > 4 68 O 0.33333333333333 0.33333333333333 0.85460387227063 15.999 > 4 69 O 0.66666666666667 0.33333333333333 0.85460387227063 15.999 > 4 70 O 0.00000000000000 0.66666666666667 0.85460387227063 15.999 > 4 71 O 0.33333333333333 0.66666666666667 0.85460387227063 15.999 > 4 72 O 0.66666666666667 0.66666666666667 0.85460387227063 15.999 > 4 *73 K 0.16666666666667 0.16666666666667 0.15204607529766 39.098 > 5 74 K 0.50000000000000 0.16666666666667 0.15204607529766 39.098 > 5 75 K 0.83333333333333 0.16666666666667 0.15204607529766 39.098 > 5 76 K 0.16666666666667 0.50000000000000 0.15204607529766 39.098 > 5 77 K 0.50000000000000 0.50000000000000 0.15204607529766 39.098 > 5 78 K 0.83333333333333 0.50000000000000 0.15204607529766 39.098 > 5 79 K 0.16666666666667 0.83333333333333 0.15204607529766 39.098 > 5 80 K 0.50000000000000 0.83333333333333 0.15204607529766 39.098 > 5 81 K 0.83333333333333 0.83333333333333 0.15204607529766 39.098 > 5 82 K 0.00000000000000 0.00000000000000 0.34795392470234 39.098 > 6 83 K 0.33333333333333 0.00000000000000 0.34795392470234 39.098 > 6 84 K 0.66666666666667 0.00000000000000 0.34795392470234 39.098 > 6 85 K 0.00000000000000 0.33333333333333 0.34795392470234 39.098 > 6 86 K 0.33333333333333 0.33333333333333 0.34795392470234 39.098 > 6 87 K 0.66666666666667 0.33333333333333 0.34795392470234 39.098 > 6 88 K 0.00000000000000 0.66666666666667 0.34795392470234 39.098 > 6 89 K 0.33333333333333 0.66666666666667 0.34795392470234 39.098 > 6 90 K 0.66666666666667 0.66666666666667 0.34795392470234 39.098 > 6 91 K 0.00000000000000 0.00000000000000 0.65204607529766 39.098 > 5 92 K 0.33333333333333 0.00000000000000 0.65204607529766 39.098 > 5 93 K 0.66666666666667 0.00000000000000 0.65204607529766 39.098 > 5 94 K 0.00000000000000 0.33333333333333 0.65204607529766 39.098 > 5 95 K 0.33333333333333 0.33333333333333 0.65204607529766 39.098 > 5 96 K 0.66666666666667 0.33333333333333 0.65204607529766 39.098 > 5 97 K 0.00000000000000 0.66666666666667 0.65204607529766 39.098 > 5 98 K 0.33333333333333 0.66666666666667 0.65204607529766 39.098 > 5 99 K 0.66666666666667 0.66666666666667 0.65204607529766 39.098 > 5 100 K 0.16666666666667 0.16666666666667 0.84795392470234 39.098 > 6 101 K 0.50000000000000 0.16666666666667 0.84795392470234 39.098 > 6 102 K 0.83333333333333 0.16666666666667 0.84795392470234 39.098 > 6 103 K 0.16666666666667 0.50000000000000 0.84795392470234 39.098 > 6 104 K 0.50000000000000 0.50000000000000 0.84795392470234 39.098 > 6 105 K 0.83333333333333 0.50000000000000 0.84795392470234 39.098 > 6 106 K 0.16666666666667 0.83333333333333 0.84795392470234 39.098 > 6 107 K 0.50000000000000 0.83333333333333 0.84795392470234 39.098 > 6 108 K 0.83333333333333 0.83333333333333 0.84795392470234 39.098 > 6 *109 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 7 110 U 0.33333333333333 0.00000000000000 0.00000000000000 238.029 > 7 111 U 0.66666666666667 0.00000000000000 0.00000000000000 238.029 > 7 112 U 0.00000000000000 0.33333333333333 0.00000000000000 238.029 > 7 113 U 0.33333333333333 0.33333333333333 0.00000000000000 238.029 > 7 114 U 0.66666666666667 0.33333333333333 0.00000000000000 238.029 > 7 115 U 0.00000000000000 0.66666666666667 0.00000000000000 238.029 > 7 116 U 0.33333333333333 0.66666666666667 0.00000000000000 238.029 > 7 117 U 0.66666666666667 0.66666666666667 0.00000000000000 238.029 > 7 118 U 0.16666666666667 0.16666666666667 0.50000000000000 238.029 > 7 119 U 0.50000000000000 0.16666666666667 0.50000000000000 238.029 > 7 120 U 0.83333333333333 0.16666666666667 0.50000000000000 238.029 > 7 121 U 0.16666666666667 0.50000000000000 0.50000000000000 238.029 > 7 122 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 7 123 U 0.83333333333333 0.50000000000000 0.50000000000000 238.029 > 7 124 U 0.16666666666667 0.83333333333333 0.50000000000000 238.029 > 7 125 U 0.50000000000000 0.83333333333333 0.50000000000000 238.029 > 7 126 U 0.83333333333333 0.83333333333333 0.50000000000000 238.029 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1866115 0.0000000 0.0000000 0.0000000 4.1866115 0.0000000 0.0000000 0.0000000 3.1405362 -------------------------- Born effective charges -------------------------- 1 O -1.0082229 0.0000000 0.0000000 0.0000000 -6.0974600 0.0000000 0.0000000 0.0000000 -0.6062894 2 O -6.0974600 0.0000000 0.0000000 0.0000000 -1.0082229 0.0000000 0.0000000 0.0000000 -0.6062894 3 O -1.0295408 0.0000000 0.0000000 0.0000000 -1.0295408 0.0000000 0.0000000 0.0000000 -3.0101150 4 O -1.0295408 0.0000000 0.0000000 0.0000000 -1.0295408 0.0000000 0.0000000 0.0000000 -3.0101150 5 K 1.1423827 0.0000000 0.0000000 0.0000000 1.1423827 0.0000000 0.0000000 0.0000000 1.3295983 6 K 1.1423827 0.0000000 0.0000000 0.0000000 1.1423827 0.0000000 0.0000000 0.0000000 1.3295983 7 U 6.8799991 0.0000000 0.0000000 0.0000000 6.8799991 0.0000000 0.0000000 0.0000000 4.5736122 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.248 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.255 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 352 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 8 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 32 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (32, 32), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), 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 19:48:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:48:39]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.156201915000000 2.156201915000000 6.672153410000000 b 2.156201915000000 -2.156201915000000 6.672153410000000 c 2.156201915000000 2.156201915000000 -6.672153410000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 3 O 0.14539612772937 0.14539612772937 0.00000000000000 15.999 4 O 0.85460387227063 0.85460387227063 0.00000000000000 15.999 5 K 0.65204607529766 0.65204607529766 0.00000000000000 39.098 6 K 0.34795392470234 0.34795392470234 0.00000000000000 39.098 7 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.937211489999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.937211489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.344306820000000 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.14539612772937 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.14539612772937 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.14539612772937 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.14539612772937 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.14539612772937 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.14539612772937 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.14539612772937 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.14539612772937 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.14539612772937 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.35460387227063 15.999 > 28 29 O 0.50000000000000 0.16666666666667 0.35460387227063 15.999 > 28 30 O 0.83333333333333 0.16666666666667 0.35460387227063 15.999 > 28 31 O 0.16666666666667 0.50000000000000 0.35460387227063 15.999 > 28 32 O 0.50000000000000 0.50000000000000 0.35460387227063 15.999 > 28 33 O 0.83333333333333 0.50000000000000 0.35460387227063 15.999 > 28 34 O 0.16666666666667 0.83333333333333 0.35460387227063 15.999 > 28 35 O 0.50000000000000 0.83333333333333 0.35460387227063 15.999 > 28 36 O 0.83333333333333 0.83333333333333 0.35460387227063 15.999 > 28 37 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 1 38 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 39 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 1 40 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 1 41 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 1 42 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 1 43 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 1 44 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 1 45 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.64539612772937 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.64539612772937 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.64539612772937 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.64539612772937 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.64539612772937 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.64539612772937 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.64539612772937 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.64539612772937 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.64539612772937 15.999 > 19 64 O 0.00000000000000 0.00000000000000 0.85460387227063 15.999 > 28 65 O 0.33333333333333 0.00000000000000 0.85460387227063 15.999 > 28 66 O 0.66666666666667 0.00000000000000 0.85460387227063 15.999 > 28 67 O 0.00000000000000 0.33333333333333 0.85460387227063 15.999 > 28 68 O 0.33333333333333 0.33333333333333 0.85460387227063 15.999 > 28 69 O 0.66666666666667 0.33333333333333 0.85460387227063 15.999 > 28 70 O 0.00000000000000 0.66666666666667 0.85460387227063 15.999 > 28 71 O 0.33333333333333 0.66666666666667 0.85460387227063 15.999 > 28 72 O 0.66666666666667 0.66666666666667 0.85460387227063 15.999 > 28 73 K 0.16666666666667 0.16666666666667 0.15204607529766 39.098 > 73 74 K 0.50000000000000 0.16666666666667 0.15204607529766 39.098 > 73 75 K 0.83333333333333 0.16666666666667 0.15204607529766 39.098 > 73 76 K 0.16666666666667 0.50000000000000 0.15204607529766 39.098 > 73 77 K 0.50000000000000 0.50000000000000 0.15204607529766 39.098 > 73 78 K 0.83333333333333 0.50000000000000 0.15204607529766 39.098 > 73 79 K 0.16666666666667 0.83333333333333 0.15204607529766 39.098 > 73 80 K 0.50000000000000 0.83333333333333 0.15204607529766 39.098 > 73 81 K 0.83333333333333 0.83333333333333 0.15204607529766 39.098 > 73 82 K 0.00000000000000 0.00000000000000 0.34795392470234 39.098 > 82 83 K 0.33333333333333 0.00000000000000 0.34795392470234 39.098 > 82 84 K 0.66666666666667 0.00000000000000 0.34795392470234 39.098 > 82 85 K 0.00000000000000 0.33333333333333 0.34795392470234 39.098 > 82 86 K 0.33333333333333 0.33333333333333 0.34795392470234 39.098 > 82 87 K 0.66666666666667 0.33333333333333 0.34795392470234 39.098 > 82 88 K 0.00000000000000 0.66666666666667 0.34795392470234 39.098 > 82 89 K 0.33333333333333 0.66666666666667 0.34795392470234 39.098 > 82 90 K 0.66666666666667 0.66666666666667 0.34795392470234 39.098 > 82 91 K 0.00000000000000 0.00000000000000 0.65204607529766 39.098 > 73 92 K 0.33333333333333 0.00000000000000 0.65204607529766 39.098 > 73 93 K 0.66666666666667 0.00000000000000 0.65204607529766 39.098 > 73 94 K 0.00000000000000 0.33333333333333 0.65204607529766 39.098 > 73 95 K 0.33333333333333 0.33333333333333 0.65204607529766 39.098 > 73 96 K 0.66666666666667 0.33333333333333 0.65204607529766 39.098 > 73 97 K 0.00000000000000 0.66666666666667 0.65204607529766 39.098 > 73 98 K 0.33333333333333 0.66666666666667 0.65204607529766 39.098 > 73 99 K 0.66666666666667 0.66666666666667 0.65204607529766 39.098 > 73 100 K 0.16666666666667 0.16666666666667 0.84795392470234 39.098 > 82 101 K 0.50000000000000 0.16666666666667 0.84795392470234 39.098 > 82 102 K 0.83333333333333 0.16666666666667 0.84795392470234 39.098 > 82 103 K 0.16666666666667 0.50000000000000 0.84795392470234 39.098 > 82 104 K 0.50000000000000 0.50000000000000 0.84795392470234 39.098 > 82 105 K 0.83333333333333 0.50000000000000 0.84795392470234 39.098 > 82 106 K 0.16666666666667 0.83333333333333 0.84795392470234 39.098 > 82 107 K 0.50000000000000 0.83333333333333 0.84795392470234 39.098 > 82 108 K 0.83333333333333 0.83333333333333 0.84795392470234 39.098 > 82 109 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 109 110 U 0.33333333333333 0.00000000000000 0.00000000000000 238.029 > 109 111 U 0.66666666666667 0.00000000000000 0.00000000000000 238.029 > 109 112 U 0.00000000000000 0.33333333333333 0.00000000000000 238.029 > 109 113 U 0.33333333333333 0.33333333333333 0.00000000000000 238.029 > 109 114 U 0.66666666666667 0.33333333333333 0.00000000000000 238.029 > 109 115 U 0.00000000000000 0.66666666666667 0.00000000000000 238.029 > 109 116 U 0.33333333333333 0.66666666666667 0.00000000000000 238.029 > 109 117 U 0.66666666666667 0.66666666666667 0.00000000000000 238.029 > 109 118 U 0.16666666666667 0.16666666666667 0.50000000000000 238.029 > 109 119 U 0.50000000000000 0.16666666666667 0.50000000000000 238.029 > 109 120 U 0.83333333333333 0.16666666666667 0.50000000000000 238.029 > 109 121 U 0.16666666666667 0.50000000000000 0.50000000000000 238.029 > 109 122 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 109 123 U 0.83333333333333 0.50000000000000 0.50000000000000 238.029 > 109 124 U 0.16666666666667 0.83333333333333 0.50000000000000 238.029 > 109 125 U 0.50000000000000 0.83333333333333 0.50000000000000 238.029 > 109 126 U 0.83333333333333 0.83333333333333 0.50000000000000 238.029 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.1866115 0.0000000 0.0000000 0.0000000 4.1866115 0.0000000 0.0000000 0.0000000 3.1405362 -------------------------- Born effective charges -------------------------- 1 O -1.0082229 0.0000000 0.0000000 0.0000000 -6.0974600 0.0000000 0.0000000 0.0000000 -0.6062894 2 O -6.0974600 0.0000000 0.0000000 0.0000000 -1.0082229 0.0000000 0.0000000 0.0000000 -0.6062894 3 O -1.0295408 0.0000000 0.0000000 0.0000000 -1.0295408 0.0000000 0.0000000 0.0000000 -3.0101150 4 O -1.0295408 0.0000000 0.0000000 0.0000000 -1.0295408 0.0000000 0.0000000 0.0000000 -3.0101150 5 K 1.1423827 0.0000000 0.0000000 0.0000000 1.1423827 0.0000000 0.0000000 0.0000000 1.3295983 6 K 1.1423827 0.0000000 0.0000000 0.0000000 1.1423827 0.0000000 0.0000000 0.0000000 1.3295983 7 U 6.8799991 0.0000000 0.0000000 0.0000000 6.8799991 0.0000000 0.0000000 0.0000000 4.5736122 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, 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[ 73, 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[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (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 19:48:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:48:46]------------------------- 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): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.156201915000000 2.156201915000000 6.672153410000000 b 2.156201915000000 -2.156201915000000 6.672153410000000 c 2.156201915000000 2.156201915000000 -6.672153410000000 Atomic positions (fractional): 1 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 2 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 3 O 0.14539612772937 0.14539612772937 0.00000000000000 15.999 4 O 0.85460387227063 0.85460387227063 0.00000000000000 15.999 5 K 0.65204607529766 0.65204607529766 0.00000000000000 39.098 6 K 0.34795392470234 0.34795392470234 0.00000000000000 39.098 7 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.937211489999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.937211489999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.344306820000000 Atomic positions (fractional): 1 O 0.00000000000000 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.00000000000000 0.00000000000000 15.999 > 10 11 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 10 12 O 0.83333333333333 0.00000000000000 0.00000000000000 15.999 > 10 13 O 0.16666666666667 0.33333333333333 0.00000000000000 15.999 > 10 14 O 0.50000000000000 0.33333333333333 0.00000000000000 15.999 > 10 15 O 0.83333333333333 0.33333333333333 0.00000000000000 15.999 > 10 16 O 0.16666666666667 0.66666666666667 0.00000000000000 15.999 > 10 17 O 0.50000000000000 0.66666666666667 0.00000000000000 15.999 > 10 18 O 0.83333333333333 0.66666666666667 0.00000000000000 15.999 > 10 19 O 0.00000000000000 0.00000000000000 0.14539612772937 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.14539612772937 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.14539612772937 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.14539612772937 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.14539612772937 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.14539612772937 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.14539612772937 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.14539612772937 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.14539612772937 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.35460387227063 15.999 > 28 29 O 0.50000000000000 0.16666666666667 0.35460387227063 15.999 > 28 30 O 0.83333333333333 0.16666666666667 0.35460387227063 15.999 > 28 31 O 0.16666666666667 0.50000000000000 0.35460387227063 15.999 > 28 32 O 0.50000000000000 0.50000000000000 0.35460387227063 15.999 > 28 33 O 0.83333333333333 0.50000000000000 0.35460387227063 15.999 > 28 34 O 0.16666666666667 0.83333333333333 0.35460387227063 15.999 > 28 35 O 0.50000000000000 0.83333333333333 0.35460387227063 15.999 > 28 36 O 0.83333333333333 0.83333333333333 0.35460387227063 15.999 > 28 37 O 0.16666666666667 0.00000000000000 0.50000000000000 15.999 > 1 38 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 1 39 O 0.83333333333333 0.00000000000000 0.50000000000000 15.999 > 1 40 O 0.16666666666667 0.33333333333333 0.50000000000000 15.999 > 1 41 O 0.50000000000000 0.33333333333333 0.50000000000000 15.999 > 1 42 O 0.83333333333333 0.33333333333333 0.50000000000000 15.999 > 1 43 O 0.16666666666667 0.66666666666667 0.50000000000000 15.999 > 1 44 O 0.50000000000000 0.66666666666667 0.50000000000000 15.999 > 1 45 O 0.83333333333333 0.66666666666667 0.50000000000000 15.999 > 1 46 O 0.00000000000000 0.16666666666667 0.50000000000000 15.999 > 10 47 O 0.33333333333333 0.16666666666667 0.50000000000000 15.999 > 10 48 O 0.66666666666667 0.16666666666667 0.50000000000000 15.999 > 10 49 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 10 50 O 0.33333333333333 0.50000000000000 0.50000000000000 15.999 > 10 51 O 0.66666666666667 0.50000000000000 0.50000000000000 15.999 > 10 52 O 0.00000000000000 0.83333333333333 0.50000000000000 15.999 > 10 53 O 0.33333333333333 0.83333333333333 0.50000000000000 15.999 > 10 54 O 0.66666666666667 0.83333333333333 0.50000000000000 15.999 > 10 55 O 0.16666666666667 0.16666666666667 0.64539612772937 15.999 > 19 56 O 0.50000000000000 0.16666666666667 0.64539612772937 15.999 > 19 57 O 0.83333333333333 0.16666666666667 0.64539612772937 15.999 > 19 58 O 0.16666666666667 0.50000000000000 0.64539612772937 15.999 > 19 59 O 0.50000000000000 0.50000000000000 0.64539612772937 15.999 > 19 60 O 0.83333333333333 0.50000000000000 0.64539612772937 15.999 > 19 61 O 0.16666666666667 0.83333333333333 0.64539612772937 15.999 > 19 62 O 0.50000000000000 0.83333333333333 0.64539612772937 15.999 > 19 63 O 0.83333333333333 0.83333333333333 0.64539612772937 15.999 > 19 64 O 0.00000000000000 0.00000000000000 0.85460387227063 15.999 > 28 65 O 0.33333333333333 0.00000000000000 0.85460387227063 15.999 > 28 66 O 0.66666666666667 0.00000000000000 0.85460387227063 15.999 > 28 67 O 0.00000000000000 0.33333333333333 0.85460387227063 15.999 > 28 68 O 0.33333333333333 0.33333333333333 0.85460387227063 15.999 > 28 69 O 0.66666666666667 0.33333333333333 0.85460387227063 15.999 > 28 70 O 0.00000000000000 0.66666666666667 0.85460387227063 15.999 > 28 71 O 0.33333333333333 0.66666666666667 0.85460387227063 15.999 > 28 72 O 0.66666666666667 0.66666666666667 0.85460387227063 15.999 > 28 73 K 0.16666666666667 0.16666666666667 0.15204607529766 39.098 > 73 74 K 0.50000000000000 0.16666666666667 0.15204607529766 39.098 > 73 75 K 0.83333333333333 0.16666666666667 0.15204607529766 39.098 > 73 76 K 0.16666666666667 0.50000000000000 0.15204607529766 39.098 > 73 77 K 0.50000000000000 0.50000000000000 0.15204607529766 39.098 > 73 78 K 0.83333333333333 0.50000000000000 0.15204607529766 39.098 > 73 79 K 0.16666666666667 0.83333333333333 0.15204607529766 39.098 > 73 80 K 0.50000000000000 0.83333333333333 0.15204607529766 39.098 > 73 81 K 0.83333333333333 0.83333333333333 0.15204607529766 39.098 > 73 82 K 0.00000000000000 0.00000000000000 0.34795392470234 39.098 > 82 83 K 0.33333333333333 0.00000000000000 0.34795392470234 39.098 > 82 84 K 0.66666666666667 0.00000000000000 0.34795392470234 39.098 > 82 85 K 0.00000000000000 0.33333333333333 0.34795392470234 39.098 > 82 86 K 0.33333333333333 0.33333333333333 0.34795392470234 39.098 > 82 87 K 0.66666666666667 0.33333333333333 0.34795392470234 39.098 > 82 88 K 0.00000000000000 0.66666666666667 0.34795392470234 39.098 > 82 89 K 0.33333333333333 0.66666666666667 0.34795392470234 39.098 > 82 90 K 0.66666666666667 0.66666666666667 0.34795392470234 39.098 > 82 91 K 0.00000000000000 0.00000000000000 0.65204607529766 39.098 > 73 92 K 0.33333333333333 0.00000000000000 0.65204607529766 39.098 > 73 93 K 0.66666666666667 0.00000000000000 0.65204607529766 39.098 > 73 94 K 0.00000000000000 0.33333333333333 0.65204607529766 39.098 > 73 95 K 0.33333333333333 0.33333333333333 0.65204607529766 39.098 > 73 96 K 0.66666666666667 0.33333333333333 0.65204607529766 39.098 > 73 97 K 0.00000000000000 0.66666666666667 0.65204607529766 39.098 > 73 98 K 0.33333333333333 0.66666666666667 0.65204607529766 39.098 > 73 99 K 0.66666666666667 0.66666666666667 0.65204607529766 39.098 > 73 100 K 0.16666666666667 0.16666666666667 0.84795392470234 39.098 > 82 101 K 0.50000000000000 0.16666666666667 0.84795392470234 39.098 > 82 102 K 0.83333333333333 0.16666666666667 0.84795392470234 39.098 > 82 103 K 0.16666666666667 0.50000000000000 0.84795392470234 39.098 > 82 104 K 0.50000000000000 0.50000000000000 0.84795392470234 39.098 > 82 105 K 0.83333333333333 0.50000000000000 0.84795392470234 39.098 > 82 106 K 0.16666666666667 0.83333333333333 0.84795392470234 39.098 > 82 107 K 0.50000000000000 0.83333333333333 0.84795392470234 39.098 > 82 108 K 0.83333333333333 0.83333333333333 0.84795392470234 39.098 > 82 109 U 0.00000000000000 0.00000000000000 0.00000000000000 238.029 > 109 110 U 0.33333333333333 0.00000000000000 0.00000000000000 238.029 > 109 111 U 0.66666666666667 0.00000000000000 0.00000000000000 238.029 > 109 112 U 0.00000000000000 0.33333333333333 0.00000000000000 238.029 > 109 113 U 0.33333333333333 0.33333333333333 0.00000000000000 238.029 > 109 114 U 0.66666666666667 0.33333333333333 0.00000000000000 238.029 > 109 115 U 0.00000000000000 0.66666666666667 0.00000000000000 238.029 > 109 116 U 0.33333333333333 0.66666666666667 0.00000000000000 238.029 > 109 117 U 0.66666666666667 0.66666666666667 0.00000000000000 238.029 > 109 118 U 0.16666666666667 0.16666666666667 0.50000000000000 238.029 > 109 119 U 0.50000000000000 0.16666666666667 0.50000000000000 238.029 > 109 120 U 0.83333333333333 0.16666666666667 0.50000000000000 238.029 > 109 121 U 0.16666666666667 0.50000000000000 0.50000000000000 238.029 > 109 122 U 0.50000000000000 0.50000000000000 0.50000000000000 238.029 > 109 123 U 0.83333333333333 0.50000000000000 0.50000000000000 238.029 > 109 124 U 0.16666666666667 0.83333333333333 0.50000000000000 238.029 > 109 125 U 0.50000000000000 0.83333333333333 0.50000000000000 238.029 > 109 126 U 0.83333333333333 0.83333333333333 0.50000000000000 238.029 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.1866115 0.0000000 0.0000000 0.0000000 4.1866115 0.0000000 0.0000000 0.0000000 3.1405362 -------------------------- Born effective charges -------------------------- 1 O -1.0082229 0.0000000 0.0000000 0.0000000 -6.0974600 0.0000000 0.0000000 0.0000000 -0.6062894 2 O -6.0974600 0.0000000 0.0000000 0.0000000 -1.0082229 0.0000000 0.0000000 0.0000000 -0.6062894 3 O -1.0295408 0.0000000 0.0000000 0.0000000 -1.0295408 0.0000000 0.0000000 0.0000000 -3.0101150 4 O -1.0295408 0.0000000 0.0000000 0.0000000 -1.0295408 0.0000000 0.0000000 0.0000000 -3.0101150 5 K 1.1423827 0.0000000 0.0000000 0.0000000 1.1423827 0.0000000 0.0000000 0.0000000 1.3295983 6 K 1.1423827 0.0000000 0.0000000 0.0000000 1.1423827 0.0000000 0.0000000 0.0000000 1.3295983 7 U 6.8799991 0.0000000 0.0000000 0.0000000 6.8799991 0.0000000 0.0000000 0.0000000 4.5736122 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (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 ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.83, Number of G-points: 287, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 126 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 2.924 ( 0.000 0.000 0.000) 0.000 2.924 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 2.959 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.869 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 5.658 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 6.227 ( 0.000 0.000 0.000) 0.000 7.174 ( 0.000 0.000 0.000) 0.000 7.174 ( 0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 8.794 ( 0.000 0.000 0.000) 0.000 13.996 ( 0.000 0.000 0.000) 0.000 13.996 ( 0.000 0.000 0.000) 0.000 20.047 ( 0.000 0.000 0.000) 0.000 20.774 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 16.568 -0.000 8.060) 18.424 1.358 ( 18.562 -0.000 3.407) 18.872 2.790 ( 26.734 -0.000 3.605) 26.976 2.806 ( -0.736 0.000 -4.218) 4.282 2.953 ( -2.809 -0.000 3.037) 4.137 3.019 ( -0.501 0.000 -0.363) 0.619 3.626 ( 9.036 -0.000 0.822) 9.074 3.995 ( -22.518 0.000 0.487) 22.523 4.678 ( -16.939 0.000 -2.614) 17.139 4.946 ( 4.417 0.000 -2.858) 5.261 5.906 ( 7.095 -0.000 0.329) 7.102 5.996 ( 7.597 -0.000 0.971) 7.659 6.136 ( -1.765 0.000 -1.956) 2.634 7.083 ( -3.456 -0.000 1.028) 3.605 7.869 ( 4.610 0.000 -0.515) 4.639 8.624 ( 17.789 -0.000 -1.002) 17.817 9.322 ( 13.971 0.000 -1.343) 14.036 14.046 ( 1.429 -0.000 0.013) 1.429 17.155 ( -17.811 0.000 -65.751) 68.121 20.587 ( -13.523 -0.000 41.757) 43.892 22.280 ( 11.557 -0.000 3.310) 12.022 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 0.000 -0.000 0.000) 0.000 2.023 ( 0.000 -0.000 0.000) 0.000 2.313 ( -0.000 -0.000 0.000) 0.000 2.768 ( 0.000 -0.000 0.000) 0.000 2.798 ( 0.000 -0.000 0.000) 0.000 3.300 ( -0.000 -0.000 0.000) 0.000 3.343 ( 0.000 0.000 -0.000) 0.000 4.155 ( -0.000 -0.000 0.000) 0.000 4.315 ( 0.000 -0.000 0.000) 0.000 5.146 ( 0.000 -0.000 0.000) 0.000 6.037 ( 0.000 -0.000 0.000) 0.000 6.226 ( 0.000 -0.000 0.000) 0.000 6.261 ( 0.000 -0.000 0.000) 0.000 6.919 ( 0.000 -0.000 0.000) 0.000 7.955 ( 0.000 -0.000 0.000) 0.000 9.379 ( 0.000 -0.000 0.000) 0.000 9.757 ( 0.000 -0.000 0.000) 0.000 14.101 ( 0.000 -0.000 0.000) 0.000 15.835 ( 0.000 -0.000 0.000) 0.000 20.664 ( 0.000 -0.000 0.000) 0.000 22.535 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 12.105 12.105 0.000) 17.119 1.014 ( 24.176 24.176 0.000) 34.190 1.335 ( 33.388 33.388 0.000) 47.218 2.939 ( -0.848 -0.848 0.000) 1.199 3.000 ( 1.929 1.929 0.000) 2.728 3.023 ( 5.090 5.090 0.000) 7.198 3.338 ( -1.870 -1.870 0.000) 2.645 4.304 ( -1.125 -1.125 0.000) 1.590 4.882 ( 0.867 0.867 0.000) 1.226 5.550 ( -5.807 -5.807 0.000) 8.212 5.741 ( -19.444 -19.444 0.000) 27.498 5.903 ( 11.596 11.596 0.000) 16.399 6.013 ( -10.275 -10.275 0.000) 14.531 7.176 ( 0.457 0.457 0.000) 0.646 7.673 ( 15.424 15.424 0.000) 21.812 8.218 ( 5.536 5.536 0.000) 7.829 8.914 ( 5.418 5.418 0.000) 7.662 13.786 ( -10.815 -10.815 0.000) 15.295 19.415 ( -29.100 -29.100 0.000) 41.154 20.022 ( -0.991 -0.991 0.000) 1.401 21.668 ( 24.682 24.682 0.000) 34.906 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 16.952 -2.459 -0.515) 17.137 1.965 ( 13.973 23.821 2.661) 27.745 2.801 ( -5.379 1.736 -3.664) 6.736 2.895 ( -5.609 0.984 1.742) 5.956 2.942 ( -8.993 4.007 3.505) 10.450 3.187 ( 10.520 3.039 1.781) 11.094 3.519 ( -17.227 2.273 -2.204) 17.515 3.846 ( 8.767 0.701 4.858) 10.047 4.471 ( -3.903 -3.061 -4.533) 6.720 4.959 ( 1.718 -9.998 -2.055) 10.350 5.577 ( 4.606 -23.620 0.530) 24.071 5.832 ( -1.601 -24.433 -1.268) 24.518 6.584 ( 10.199 23.057 -0.096) 25.213 7.106 ( -3.158 9.582 1.223) 10.163 8.124 ( 1.396 17.519 -0.520) 17.582 8.982 ( 16.391 1.537 0.811) 16.483 9.541 ( 10.418 -2.586 -1.347) 10.819 13.624 ( -0.287 -41.832 -0.410) 41.835 16.790 ( -23.646 3.550 -36.269) 43.442 20.412 ( -1.934 -2.237 25.121) 25.294 22.586 ( 4.533 13.677 1.708) 14.510 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -9.922 -3.855 9.387) 14.193 2.243 ( -8.565 25.839 -2.266) 27.316 2.546 ( 18.260 -4.852 -7.270) 20.244 2.844 ( 2.736 8.331 -1.562) 8.907 2.862 ( 4.554 1.585 -0.538) 4.852 3.306 ( -1.955 2.122 2.858) 4.061 3.342 ( 0.738 1.109 -1.532) 2.030 4.105 ( -4.697 -0.797 -5.594) 7.348 4.316 ( 1.607 -2.007 4.363) 5.064 4.946 ( -2.120 -16.476 2.780) 16.843 5.662 ( -3.313 -22.576 0.167) 22.818 5.790 ( 0.454 -23.753 0.845) 23.772 6.753 ( -7.716 24.777 0.539) 25.956 7.058 ( 4.342 11.436 -1.271) 12.298 8.131 ( -0.553 16.627 0.401) 16.641 9.270 ( -10.803 0.290 -0.101) 10.808 9.674 ( -5.582 -2.720 0.499) 6.229 13.610 ( 0.045 -44.954 0.582) 44.958 15.974 ( 3.193 7.632 19.929) 21.578 20.703 ( 6.746 -3.144 -13.281) 15.224 22.661 ( -0.516 12.510 -1.314) 12.589 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( -12.003 3.368 -16.518) 20.694 1.389 ( -14.411 30.900 -5.286) 34.503 2.189 ( -38.370 9.517 -5.279) 39.883 2.890 ( 0.587 4.869 4.095) 6.389 2.968 ( -1.897 0.226 1.925) 2.712 3.098 ( 2.632 7.753 -2.512) 8.564 3.399 ( -10.512 -4.852 1.182) 11.638 4.268 ( 7.742 -1.661 -1.443) 8.049 4.882 ( -1.182 0.649 2.662) 2.984 5.145 ( 31.620 -6.776 2.822) 32.461 5.498 ( 2.156 -15.694 -1.741) 15.937 5.902 ( 2.114 -21.634 2.082) 21.837 6.146 ( -11.709 15.921 -0.870) 19.782 7.187 ( 0.962 4.081 -1.610) 4.492 7.931 ( -10.623 16.925 0.778) 19.998 8.344 ( -14.382 4.933 4.522) 15.863 9.067 ( -11.028 1.466 0.970) 11.168 13.667 ( 3.101 -28.294 -0.010) 28.463 17.439 ( 1.271 7.934 89.322) 89.683 20.841 ( 18.409 -9.541 -47.731) 52.040 22.198 ( -12.912 14.827 -7.831) 21.163 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 10.460 10.460 0.000) 14.792 1.805 ( 16.326 16.326 0.000) 23.088 2.532 ( 27.769 27.769 0.000) 39.271 2.913 ( -0.245 -0.245 0.000) 0.347 3.079 ( 1.546 1.546 0.000) 2.186 3.266 ( -1.246 -1.246 0.000) 1.763 3.298 ( 8.468 8.468 0.000) 11.976 4.226 ( -3.178 -3.178 0.000) 4.494 4.929 ( 1.310 1.310 0.000) 1.852 4.935 ( -21.104 -21.104 0.000) 29.845 5.194 ( -12.548 -12.548 0.000) 17.746 5.513 ( -14.578 -14.578 0.000) 20.617 6.459 ( 16.149 16.149 0.000) 22.839 7.244 ( 3.439 3.439 0.000) 4.863 8.265 ( 14.436 14.436 0.000) 20.415 8.518 ( 9.559 9.559 0.000) 13.519 9.136 ( 5.261 5.261 0.000) 7.441 13.162 ( -21.410 -21.410 0.000) 30.279 18.325 ( -26.972 -26.972 0.000) 38.144 20.002 ( 0.278 0.278 0.000) 0.393 22.490 ( 17.502 17.502 0.000) 24.752 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 10.252 -7.749 -5.243) 13.879 2.380 ( -22.509 -2.552 2.646) 22.807 2.568 ( 9.749 8.771 3.356) 13.537 2.913 ( -1.616 3.001 -1.117) 3.587 3.076 ( 0.316 16.546 3.035) 16.825 3.416 ( -0.961 10.839 -0.656) 10.901 3.424 ( -0.197 6.259 -1.599) 6.464 3.958 ( 4.062 -7.115 3.291) 8.829 4.351 ( -1.033 -5.728 -5.171) 7.786 4.500 ( -6.055 -24.696 0.368) 25.430 5.243 ( -1.301 -30.900 -0.572) 30.932 5.378 ( 5.104 -9.793 0.400) 11.051 7.165 ( 6.506 17.350 -0.892) 18.551 7.352 ( 0.093 20.129 1.422) 20.180 8.505 ( -0.439 19.630 -0.343) 19.638 9.267 ( 9.225 1.286 1.243) 9.397 9.615 ( 5.166 -5.202 -0.972) 7.395 12.557 ( -3.607 -61.308 -0.289) 61.414 16.384 ( -19.819 -1.326 -14.253) 24.447 20.404 ( 5.491 -3.151 9.908) 11.757 22.935 ( 1.037 16.193 0.706) 16.242 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -5.170 -2.443 0.216) 5.723 2.441 ( -10.253 11.686 -6.142) 16.716 2.807 ( 9.276 4.101 1.660) 10.277 2.952 ( 2.712 0.837 -1.623) 3.269 3.133 ( 1.306 9.161 -2.238) 9.521 3.319 ( -6.389 11.594 1.436) 13.315 3.541 ( 15.400 1.937 1.024) 15.555 3.928 ( -6.542 -4.365 -4.212) 8.922 4.274 ( 1.351 -6.106 3.881) 7.360 4.644 ( 8.648 -15.376 1.453) 17.701 5.219 ( -8.309 -13.236 1.928) 15.746 5.268 ( 2.354 -29.043 0.402) 29.141 6.965 ( -10.815 18.539 1.507) 21.516 7.399 ( -0.202 15.167 -3.065) 15.475 8.484 ( -1.434 19.709 1.264) 19.801 9.028 ( -15.692 3.198 1.064) 16.050 9.459 ( -9.201 -3.686 0.224) 9.914 12.654 ( 7.481 -53.224 0.398) 53.749 16.157 ( 5.112 1.967 33.200) 33.649 20.779 ( 10.845 -7.258 -21.308) 24.986 22.924 ( -3.265 15.940 -1.637) 16.353 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 6.508 6.508 0.000) 9.204 2.276 ( 8.388 8.388 0.000) 11.863 2.933 ( 1.250 1.250 0.000) 1.767 3.036 ( -5.475 -5.475 0.000) 7.743 3.162 ( 1.733 1.733 0.000) 2.450 3.539 ( 18.127 18.127 0.000) 25.635 3.553 ( 1.393 1.393 0.000) 1.969 4.029 ( -7.460 -7.460 0.000) 10.550 4.210 ( -14.552 -14.552 0.000) 20.579 4.659 ( -12.213 -12.213 0.000) 17.272 4.967 ( -12.555 -12.555 0.000) 17.755 4.970 ( 0.806 0.806 0.000) 1.139 7.096 ( 16.419 16.419 0.000) 23.220 7.453 ( 7.240 7.240 0.000) 10.239 8.762 ( 11.162 11.162 0.000) 15.785 8.909 ( 9.946 9.946 0.000) 14.065 9.284 ( 2.194 2.194 0.000) 3.103 12.144 ( -30.885 -30.885 0.000) 43.677 17.346 ( -23.437 -23.437 0.000) 33.145 20.055 ( 2.371 2.371 0.000) 3.353 23.024 ( 10.408 10.408 0.000) 14.719 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( -6.946 -6.630 -0.201) 9.604 2.102 ( 3.873 -9.558 -0.573) 10.329 2.752 ( 5.962 -1.936 2.495) 6.747 2.936 ( -1.527 1.422 -5.351) 5.743 3.266 ( -1.846 -5.081 5.466) 7.688 3.423 ( 3.255 -16.400 -0.659) 16.733 3.480 ( -1.628 -10.101 0.764) 10.260 3.924 ( -3.172 30.858 0.636) 31.027 4.207 ( 0.149 -1.851 -1.391) 2.320 4.236 ( 2.500 -10.547 -2.983) 11.242 4.694 ( -0.388 -20.397 -0.278) 20.402 5.265 ( -1.376 -7.164 1.420) 7.432 7.531 ( -1.744 18.098 1.035) 18.211 7.793 ( 2.443 18.694 -1.143) 18.888 8.840 ( -0.821 16.069 0.251) 16.092 9.368 ( -0.397 0.555 1.270) 1.442 9.555 ( 0.276 -5.879 -0.680) 5.924 11.265 ( -0.175 -63.785 -0.017) 63.785 16.017 ( -12.244 -3.411 -0.579) 12.724 20.463 ( 8.257 -5.246 0.238) 9.785 23.230 ( 0.602 12.148 -0.006) 12.163 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( -0.943 0.943 -5.358) 5.521 2.430 ( -7.227 7.227 -7.356) 12.593 2.941 ( 2.734 -2.734 4.160) 5.679 2.967 ( -1.426 1.426 -1.152) 2.322 3.208 ( -2.882 2.882 -1.933) 4.511 3.530 ( -14.073 14.073 0.240) 19.904 3.590 ( -0.025 0.025 -1.427) 1.428 3.965 ( 16.847 -16.847 9.995) 25.837 4.138 ( 1.156 -1.156 -5.890) 6.112 4.736 ( 11.420 -11.420 -2.361) 16.322 4.813 ( 4.544 -4.544 3.866) 7.499 5.001 ( 8.601 -8.601 1.736) 12.287 7.049 ( -15.421 15.421 2.064) 21.906 7.554 ( -7.715 7.715 -4.300) 11.727 8.713 ( -10.872 10.872 2.221) 15.535 8.884 ( -10.933 10.933 2.285) 15.629 9.285 ( -3.052 3.052 -0.616) 4.360 12.156 ( 31.124 -31.124 -0.505) 44.019 16.228 ( 3.501 -3.501 37.911) 38.233 20.817 ( 10.730 -10.730 -23.653) 28.102 23.061 ( -10.015 10.015 -1.418) 14.234 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -0.757 -0.757 0.000) 1.071 2.472 ( 1.130 1.130 0.000) 1.598 2.578 ( -16.791 -16.791 0.000) 23.746 2.995 ( 1.702 1.702 0.000) 2.407 3.147 ( -19.613 -19.613 0.000) 27.737 3.213 ( 1.797 1.797 0.000) 2.541 3.664 ( -10.137 -10.137 0.000) 14.336 3.903 ( -2.455 -2.455 0.000) 3.472 4.098 ( 9.811 9.811 0.000) 13.875 4.523 ( 3.831 3.831 0.000) 5.418 4.598 ( -6.610 -6.610 0.000) 9.348 5.002 ( 1.001 1.001 0.000) 1.416 7.710 ( 15.114 15.114 0.000) 21.375 7.770 ( 8.535 8.535 0.000) 12.070 9.121 ( 7.361 7.361 0.000) 10.411 9.232 ( 6.202 6.202 0.000) 8.770 9.312 ( -0.440 -0.440 0.000) 0.622 10.839 ( -35.232 -35.232 0.000) 49.825 16.542 ( -17.719 -17.719 0.000) 25.058 20.161 ( 2.712 2.712 0.000) 3.836 23.323 ( 5.454 5.454 0.000) 7.713 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -0.608 0.853 -0.368) 1.111 1.994 ( 16.353 -21.891 3.180) 27.509 2.594 ( 9.081 -29.022 -1.804) 30.463 2.844 ( 3.189 -3.434 1.742) 5.000 2.986 ( 2.750 -4.364 -4.890) 7.108 3.428 ( 2.219 0.991 7.828) 8.197 3.475 ( -2.069 2.065 -0.586) 2.981 3.973 ( 0.264 -8.579 -8.063) 11.777 4.158 ( 0.270 -1.385 0.204) 1.426 4.429 ( -0.615 3.218 -1.370) 3.551 4.610 ( 6.188 13.872 1.625) 15.276 5.022 ( -9.801 -7.040 2.263) 12.278 7.779 ( -8.035 15.701 2.622) 17.831 8.093 ( -3.693 12.312 -3.431) 13.304 9.083 ( -1.350 10.251 1.592) 10.462 9.316 ( -5.380 1.897 1.355) 5.864 9.431 ( -2.414 -3.306 -1.087) 4.235 10.313 ( 18.731 -47.190 0.017) 50.772 15.809 ( -4.448 -1.094 5.957) 7.514 20.504 ( 8.427 -7.359 -4.013) 11.886 23.405 ( -1.020 5.874 -0.288) 5.969 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( -8.183 -8.183 0.000) 11.573 1.925 ( -14.774 -14.774 0.000) 20.893 2.021 ( -22.376 -22.376 0.000) 31.644 2.715 ( -1.200 -1.200 0.000) 1.698 3.047 ( 0.900 0.900 0.000) 1.273 3.295 ( 2.085 2.085 0.000) 2.948 3.364 ( -4.644 -4.644 0.000) 6.567 3.885 ( 0.458 0.458 0.000) 0.648 4.322 ( 2.588 2.588 0.000) 3.660 4.420 ( -2.956 -2.956 0.000) 4.181 4.726 ( 5.138 5.138 0.000) 7.266 5.044 ( 0.968 0.968 0.000) 1.369 8.061 ( 5.863 5.863 0.000) 8.292 8.226 ( 10.740 10.740 0.000) 15.188 9.277 ( -1.050 -1.050 0.000) 1.485 9.332 ( 3.593 3.593 0.000) 5.082 9.372 ( 1.237 1.237 0.000) 1.749 9.590 ( -26.488 -26.488 0.000) 37.460 16.010 ( -9.494 -9.494 0.000) 13.426 20.243 ( 1.436 1.436 0.000) 2.031 23.469 ( 2.333 2.333 0.000) 3.300 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 0.000 0.000) 0.000 1.460 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.283 ( 0.000 0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.898 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.362 ( 0.000 0.000 0.000) 0.000 4.840 ( -0.000 -0.000 0.000) 0.000 5.064 ( 0.000 0.000 0.000) 0.000 8.183 ( 0.000 0.000 0.000) 0.000 8.454 ( 0.000 0.000 0.000) 0.000 9.031 ( 0.000 0.000 0.000) 0.000 9.253 ( 0.000 0.000 0.000) 0.000 9.379 ( 0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 15.825 ( 0.000 0.000 0.000) 0.000 20.270 ( 0.000 0.000 0.000) 0.000 23.513 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( -18.521 0.000 0.000) 18.521 0.472 ( -24.034 0.000 0.000) 24.034 1.094 ( -54.259 0.000 0.000) 54.259 2.918 ( 0.636 -0.000 -0.000) 0.636 2.952 ( 0.700 -0.000 -0.000) 0.700 2.975 ( -1.566 0.000 0.000) 1.566 3.407 ( -2.857 0.000 0.000) 2.857 4.313 ( 1.276 -0.000 -0.000) 1.276 4.874 ( -0.676 0.000 0.000) 0.676 5.689 ( -3.110 0.000 0.000) 3.110 5.708 ( -4.909 0.000 0.000) 4.909 5.870 ( 30.504 -0.000 -0.000) 30.504 6.218 ( 0.909 -0.000 -0.000) 0.909 7.162 ( 1.178 -0.000 -0.000) 1.178 7.478 ( -15.702 0.000 0.000) 15.702 8.170 ( -6.307 0.000 0.000) 6.307 8.863 ( -7.216 0.000 0.000) 7.216 14.002 ( -0.670 0.000 0.000) 0.670 19.702 ( 44.875 -0.000 -0.000) 44.875 20.034 ( 1.213 -0.000 -0.000) 1.213 21.349 ( -33.040 0.000 0.000) 33.040 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 12.771 -0.000 18.630) 22.587 0.976 ( 20.739 -0.000 5.430) 21.438 2.117 ( 42.035 -0.000 6.415) 42.522 2.818 ( -0.515 0.000 -5.242) 5.267 2.997 ( 2.136 0.000 -1.682) 2.719 2.999 ( -1.989 -0.000 3.823) 4.309 3.451 ( 8.903 0.000 -2.796) 9.331 4.286 ( -9.819 -0.000 2.551) 10.145 4.877 ( 1.918 0.000 -2.694) 3.307 5.205 ( -33.448 0.000 -1.489) 33.481 5.781 ( 5.567 -0.000 0.661) 5.606 5.849 ( 7.141 -0.000 1.525) 7.302 6.168 ( -1.436 0.000 -2.508) 2.890 7.140 ( -2.416 -0.000 1.194) 2.695 7.732 ( 10.104 -0.000 -0.549) 10.119 8.298 ( 15.975 0.000 -5.410) 16.866 9.055 ( 12.816 -0.000 -1.022) 12.857 14.021 ( 1.197 -0.000 0.004) 1.197 17.299 ( 8.326 0.000 -100.821) 101.164 20.938 ( -19.756 -0.000 45.912) 49.982 22.040 ( 8.431 -0.000 13.932) 16.284 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 11.480 0.000 -10.495) 15.554 1.944 ( 7.895 -0.000 1.541) 8.044 2.612 ( -22.761 -0.000 11.350) 25.434 2.749 ( 0.916 0.000 -1.501) 1.758 2.847 ( -3.769 -0.000 0.763) 3.846 3.286 ( 2.807 0.000 -2.714) 3.904 3.333 ( -1.155 -0.000 1.860) 2.189 4.110 ( 4.718 -0.000 6.350) 7.911 4.335 ( -2.024 0.000 -4.654) 5.075 5.091 ( 5.291 0.000 -3.598) 6.399 6.041 ( -0.302 0.000 -1.184) 1.222 6.179 ( 4.507 -0.000 0.199) 4.512 6.230 ( 3.144 -0.000 0.289) 3.157 6.953 ( -3.243 -0.000 0.614) 3.300 7.947 ( 0.836 0.000 -0.239) 0.869 9.268 ( 11.151 -0.000 0.197) 11.153 9.701 ( 5.718 0.000 -0.605) 5.750 14.094 ( 0.753 -0.000 0.015) 0.753 15.866 ( -2.961 0.000 -21.585) 21.787 20.734 ( -7.189 -0.000 13.865) 15.617 22.530 ( 0.783 -0.000 1.460) 1.657 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( -18.436 0.000 0.754) 18.452 1.683 ( -14.784 0.000 -2.116) 14.935 2.791 ( 0.814 -0.000 2.893) 3.006 2.893 ( 3.298 0.000 -2.024) 3.870 2.898 ( 15.576 0.000 -2.723) 15.812 3.157 ( -12.059 0.000 -1.745) 12.184 3.497 ( 17.884 -0.000 1.882) 17.983 3.837 ( -8.429 0.000 -5.329) 9.972 4.500 ( 4.512 -0.000 4.174) 6.146 5.048 ( -5.542 -0.000 2.586) 6.116 6.043 ( -6.354 0.000 0.459) 6.370 6.105 ( 0.991 -0.000 0.799) 1.273 6.130 ( -6.040 0.000 -0.667) 6.076 7.010 ( 3.887 0.000 -0.787) 3.966 7.928 ( -1.901 -0.000 0.356) 1.934 8.967 ( -16.974 0.000 -0.925) 16.999 9.566 ( -10.772 -0.000 1.505) 10.877 14.073 ( -1.281 0.000 -0.016) 1.281 16.731 ( 24.322 -0.000 39.212) 46.142 20.434 ( 2.548 0.000 -26.573) 26.695 22.441 ( -5.323 0.000 -1.946) 5.668 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 15.275 0.286 7.793) 17.150 1.679 ( 15.303 26.357 3.651) 30.695 2.758 ( 14.653 3.235 -1.094) 15.046 2.919 ( 6.890 4.853 1.863) 8.631 2.973 ( 0.104 3.004 -0.429) 3.036 3.055 ( -2.255 3.721 0.997) 4.463 3.612 ( 10.911 -1.324 1.018) 11.038 4.004 ( -21.769 0.949 0.400) 21.794 4.635 ( -16.262 -4.624 -3.484) 17.262 4.921 ( 1.970 -2.526 -2.579) 4.113 5.504 ( 2.389 -22.664 1.078) 22.815 5.865 ( -1.789 -24.106 -1.765) 24.237 6.373 ( 11.505 20.227 0.250) 23.271 7.157 ( -2.089 7.074 1.471) 7.521 8.072 ( 4.426 17.906 -0.736) 18.460 8.651 ( 17.076 2.887 -0.965) 17.345 9.308 ( 13.064 -1.361 -1.199) 13.189 13.634 ( -0.835 -37.048 -0.270) 37.058 17.214 ( -18.896 3.059 -60.051) 63.028 20.539 ( -11.413 -4.571 39.463) 41.333 22.443 ( 10.478 15.158 2.574) 18.606 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 0.000 -5.776 0.000) 5.776 2.287 ( -0.000 -2.578 0.000) 2.578 2.341 ( 0.000 27.134 0.000) 27.134 2.806 ( 0.000 0.677 0.000) 0.677 2.833 ( 0.000 7.069 0.000) 7.069 3.310 ( -0.000 1.063 0.000) 1.063 3.357 ( 0.000 1.700 -0.000) 1.700 4.150 ( -0.000 -0.843 -0.000) 0.843 4.300 ( 0.000 -1.593 0.000) 1.593 4.968 ( 0.000 -20.185 0.000) 20.185 5.696 ( 0.000 -21.494 0.000) 21.494 5.786 ( 0.000 -23.651 0.000) 23.651 6.847 ( 0.000 29.608 0.000) 29.608 6.996 ( 0.000 7.933 0.000) 7.933 8.136 ( 0.000 16.394 0.000) 16.394 9.378 ( 0.000 -0.073 0.000) 0.073 9.729 ( 0.000 -2.846 0.000) 2.846 13.609 ( 0.000 -45.859 0.000) 45.859 15.941 ( 0.000 7.459 0.000) 7.459 20.637 ( 0.000 -2.733 0.000) 2.733 22.664 ( 0.000 12.309 0.000) 12.309 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 4.993 17.458 0.000) 18.158 1.337 ( 31.258 15.424 -0.000) 34.856 2.135 ( 10.689 40.151 0.000) 41.550 2.922 ( -0.681 -0.927 -0.000) 1.150 3.028 ( 11.610 -2.810 -0.000) 11.945 3.037 ( 2.280 1.579 -0.000) 2.773 3.417 ( -6.524 8.280 0.000) 10.542 4.252 ( -0.460 -5.313 -0.000) 5.333 4.907 ( 0.634 1.653 0.000) 1.770 5.174 ( -5.378 -32.676 -0.000) 33.116 5.479 ( -16.127 -1.454 0.000) 16.192 5.923 ( -23.225 -2.354 0.000) 23.344 6.136 ( 17.035 12.320 -0.000) 21.023 7.171 ( 3.710 -0.940 -0.000) 3.827 7.939 ( 17.090 10.666 -0.000) 20.145 8.387 ( 4.059 11.725 0.000) 12.408 9.077 ( 1.422 11.196 0.000) 11.286 13.667 ( -28.557 -2.950 0.000) 28.709 18.720 ( -12.458 -39.888 -0.000) 41.788 20.006 ( -0.497 -0.280 0.000) 0.571 22.115 ( 19.011 19.900 0.000) 27.521 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 13.107 -3.093 0.112) 13.467 2.345 ( 11.875 11.685 3.738) 17.074 2.838 ( -17.632 0.106 -1.577) 17.703 2.927 ( -0.136 2.074 0.916) 2.271 3.095 ( -2.503 9.684 1.671) 10.141 3.316 ( 8.404 13.972 1.202) 16.348 3.582 ( -14.769 3.831 -2.763) 15.506 3.842 ( 7.538 -2.037 3.953) 8.752 4.372 ( -1.747 -7.700 -4.984) 9.337 4.658 ( -9.690 -18.126 -0.303) 20.556 5.239 ( 8.323 -12.138 -0.332) 14.722 5.279 ( -2.482 -29.467 -0.641) 29.578 6.990 ( 11.092 19.502 -0.984) 22.457 7.348 ( 0.677 14.105 2.134) 14.282 8.504 ( 0.934 20.112 -0.789) 20.149 9.030 ( 14.446 3.529 0.538) 14.880 9.471 ( 9.307 -4.396 -0.882) 10.331 12.660 ( -7.154 -53.826 -0.206) 54.299 16.788 ( -21.439 -4.364 -30.278) 37.356 20.356 ( -0.692 -3.219 21.254) 21.508 22.895 ( 3.668 16.451 1.244) 16.901 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( -7.332 -5.120 7.036) 11.379 2.448 ( 17.527 -5.386 -4.324) 18.838 2.658 ( -6.264 10.986 -6.214) 14.091 2.892 ( 3.956 1.603 1.046) 4.395 3.130 ( -1.073 19.620 -1.957) 19.746 3.360 ( 2.171 3.012 3.318) 4.979 3.421 ( -1.737 10.711 0.292) 10.855 4.026 ( -2.982 -11.086 -2.610) 11.774 4.261 ( 0.364 -3.558 2.654) 4.454 4.502 ( 5.442 -22.798 0.271) 23.440 5.234 ( 1.091 -30.367 0.305) 30.388 5.372 ( -6.189 -10.326 1.270) 12.106 7.141 ( -7.063 17.389 1.569) 18.834 7.389 ( 1.173 20.119 -2.317) 20.286 8.496 ( -0.128 19.458 0.648) 19.470 9.281 ( -9.688 0.908 0.163) 9.732 9.601 ( -5.183 -4.711 0.187) 7.006 12.550 ( 3.428 -60.991 0.440) 61.089 16.069 ( 3.507 1.646 17.293) 17.721 20.619 ( 5.643 -5.285 -11.649) 13.981 22.952 ( -0.248 15.887 -0.990) 15.920 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -7.499 7.499 -12.777) 16.604 1.856 ( -16.138 16.138 -5.237) 23.416 2.556 ( -25.891 25.891 -2.005) 36.670 2.933 ( -1.061 1.061 -2.129) 2.605 3.014 ( -2.711 2.711 5.976) 7.100 3.254 ( 0.424 -0.424 1.008) 1.172 3.337 ( -7.342 7.342 -3.226) 10.872 4.222 ( 3.700 -3.700 0.144) 5.234 4.883 ( 21.395 -21.395 4.885) 30.648 4.904 ( -1.115 1.115 2.784) 3.199 5.218 ( 12.674 -12.674 -2.028) 18.038 5.510 ( 14.271 -14.271 0.265) 20.184 6.458 ( -15.797 15.797 0.124) 22.341 7.266 ( -3.652 3.652 -2.265) 5.639 8.254 ( -14.331 14.331 1.067) 20.295 8.494 ( -10.586 10.586 2.648) 15.203 9.127 ( -5.331 5.331 0.816) 7.583 13.167 ( 21.380 -21.380 -0.454) 30.240 17.446 ( 7.679 -7.679 68.812) 69.664 20.621 ( 11.707 -11.707 -43.704) 46.735 22.519 ( -16.111 16.111 -2.671) 22.940 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 2.953 14.572 0.000) 14.869 2.068 ( 15.157 12.548 -0.000) 19.677 2.913 ( 0.772 0.204 -0.000) 0.798 3.020 ( 17.435 19.898 0.000) 26.456 3.070 ( 0.713 -3.595 -0.000) 3.665 3.153 ( 11.676 -4.872 -0.000) 12.652 3.572 ( -1.481 14.043 0.000) 14.121 4.031 ( 1.670 -20.140 -0.000) 20.209 4.532 ( -11.792 -13.019 -0.000) 17.565 4.860 ( -6.603 -9.657 -0.000) 11.698 5.103 ( -15.549 4.306 0.000) 16.134 5.351 ( -26.696 -4.639 0.000) 27.096 6.753 ( 18.857 14.111 -0.000) 23.553 7.298 ( 8.608 2.124 -0.000) 8.866 8.458 ( 19.135 5.664 -0.000) 19.955 8.747 ( 6.550 13.715 0.000) 15.199 9.287 ( -1.633 9.834 0.000) 9.969 12.843 ( -40.747 -12.302 0.000) 42.563 17.739 ( -16.110 -32.394 -0.000) 36.178 20.029 ( 0.503 2.909 0.000) 2.953 22.755 ( 16.996 9.856 -0.000) 19.647 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.554 ( 6.066 -8.447 -2.591) 10.717 2.310 ( -22.134 -5.264 0.094) 22.752 2.625 ( 6.809 -0.775 4.003) 7.937 2.956 ( -0.585 1.396 -2.497) 2.920 3.250 ( 3.100 4.308 4.524) 6.974 3.419 ( -3.719 -24.609 -2.207) 24.986 3.538 ( -3.785 -1.784 0.805) 4.261 3.943 ( 1.581 23.128 0.676) 23.191 4.186 ( 2.505 -14.196 -2.584) 14.645 4.273 ( -6.872 0.894 -0.698) 6.965 4.722 ( -2.445 -19.407 -0.658) 19.571 5.218 ( 5.884 -7.477 0.264) 9.519 7.510 ( 4.229 18.612 -0.483) 19.093 7.714 ( 5.293 16.522 0.988) 17.377 8.860 ( -1.010 16.553 -0.444) 16.590 9.300 ( 7.070 2.070 0.876) 7.418 9.503 ( 4.896 -6.069 -0.427) 7.809 11.364 ( -10.060 -59.891 -0.087) 60.730 16.296 ( -16.322 -7.148 -11.190) 21.041 20.340 ( 4.318 -3.189 7.613) 9.315 23.215 ( 1.129 12.080 0.470) 12.141 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -2.512 -1.673 -0.381) 3.042 2.542 ( -2.784 1.488 -4.002) 5.097 2.777 ( 13.115 -7.186 -1.489) 15.028 2.959 ( 1.883 -0.376 -0.027) 1.920 3.263 ( -3.242 4.749 -3.549) 6.757 3.489 ( 9.990 -11.482 3.598) 15.639 3.591 ( 2.611 8.303 1.917) 8.912 3.859 ( -4.864 0.397 3.899) 6.247 4.156 ( -1.233 -3.639 -4.562) 5.965 4.464 ( 12.721 -0.435 -0.796) 12.754 4.770 ( 3.473 -19.991 0.032) 20.290 5.032 ( -9.009 -7.372 3.521) 12.161 7.314 ( -11.628 17.528 2.571) 21.191 7.676 ( -4.986 12.815 -4.194) 14.376 8.832 ( -2.386 15.673 1.894) 15.967 9.111 ( -11.760 5.304 1.334) 12.969 9.386 ( -6.617 -3.388 -0.751) 7.472 11.657 ( 20.507 -48.151 -0.122) 52.336 16.136 ( 5.272 -3.512 26.729) 27.470 20.631 ( 8.205 -7.666 -17.376) 20.689 23.190 ( -3.747 10.972 -1.175) 11.653 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -2.372 9.050 0.000) 9.356 2.432 ( 3.235 8.043 0.000) 8.669 2.790 ( -6.039 -21.017 -0.000) 21.867 2.959 ( 1.968 1.424 -0.000) 2.429 3.175 ( 2.392 0.524 -0.000) 2.449 3.517 ( -12.262 -3.071 0.000) 12.641 3.699 ( 3.753 -15.020 -0.000) 15.481 3.823 ( 16.227 9.185 -0.000) 18.646 4.170 ( -18.621 2.319 0.000) 18.765 4.445 ( -1.032 -9.895 -0.000) 9.948 4.807 ( -17.079 -5.434 0.000) 17.923 5.071 ( -6.769 7.993 0.000) 10.474 7.371 ( 18.752 11.389 -0.000) 21.939 7.580 ( 11.765 6.244 -0.000) 13.320 8.873 ( 16.560 1.298 -0.000) 16.611 9.114 ( 5.657 10.560 0.000) 11.980 9.383 ( -5.104 7.103 0.000) 8.747 11.654 ( -48.360 -19.999 0.000) 52.332 16.871 ( -15.559 -24.907 -0.000) 29.367 20.128 ( 0.813 5.293 0.000) 5.355 23.162 ( 11.517 4.289 -0.000) 12.290 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.420 ( 1.622 -7.704 0.888) 7.923 1.868 ( -5.207 -14.430 -0.526) 15.350 2.482 ( 1.896 -35.624 0.247) 35.675 2.804 ( 0.392 -6.680 2.252) 7.060 2.967 ( 0.058 -0.499 -5.701) 5.723 3.379 ( 2.931 2.547 6.639) 7.691 3.503 ( -1.334 -1.024 2.218) 2.784 3.933 ( 2.730 -13.188 -5.228) 14.447 4.198 ( -2.510 -0.213 -4.943) 5.548 4.469 ( -2.542 17.396 1.457) 17.641 4.506 ( 3.212 2.989 1.753) 4.725 5.133 ( -1.447 -6.304 0.821) 6.519 7.876 ( -2.143 16.585 2.016) 16.844 8.103 ( 2.825 13.530 -2.307) 14.013 9.103 ( -1.222 10.896 0.610) 10.982 9.379 ( -0.731 0.483 1.080) 1.391 9.448 ( 0.974 -4.760 -0.600) 4.896 10.131 ( -0.057 -51.718 -0.009) 51.718 15.932 ( -8.466 -4.794 -0.566) 9.745 20.367 ( 5.619 -4.465 0.205) 7.180 23.410 ( 0.353 6.510 -0.006) 6.520 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( -10.651 0.780 0.000) 10.679 2.179 ( -10.219 -21.521 -0.000) 23.824 2.475 ( -15.955 -0.749 0.000) 15.972 2.857 ( -19.910 -9.204 0.000) 21.935 3.023 ( 1.542 1.163 -0.000) 1.931 3.252 ( 2.344 2.163 -0.000) 3.190 3.506 ( -6.647 -4.140 0.000) 7.831 3.934 ( -8.653 2.852 0.000) 9.111 4.238 ( 6.638 5.177 -0.000) 8.418 4.501 ( 17.048 -4.351 -0.000) 17.595 4.507 ( -6.504 -3.275 0.000) 7.282 5.087 ( -5.147 5.022 0.000) 7.191 7.852 ( 15.587 2.662 -0.000) 15.813 7.991 ( 12.890 10.666 -0.000) 16.731 9.138 ( 11.587 -2.328 -0.000) 11.818 9.335 ( 2.345 3.929 0.000) 4.576 9.390 ( -5.612 5.285 0.000) 7.709 10.314 ( -47.258 -18.637 0.000) 50.800 16.212 ( -10.917 -15.991 -0.000) 19.362 20.237 ( -0.645 5.244 0.000) 5.284 23.389 ( 6.370 1.861 -0.000) 6.636 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( -2.179 2.179 -4.203) 5.212 1.548 ( 20.191 -20.191 7.198) 29.448 2.038 ( 23.742 -23.742 -0.265) 33.577 2.789 ( 2.453 -2.453 2.597) 4.334 2.963 ( -0.054 0.054 -7.257) 7.257 3.449 ( -0.378 0.378 9.639) 9.654 3.455 ( 3.502 -3.502 1.130) 5.080 3.838 ( 2.941 -2.941 -8.302) 9.286 4.166 ( -0.864 0.864 -6.035) 6.157 4.459 ( -1.860 1.860 3.754) 4.583 4.883 ( -0.384 0.384 4.626) 4.658 4.914 ( -5.783 5.783 -2.440) 8.535 8.026 ( -9.322 9.322 3.285) 13.586 8.274 ( -6.240 6.240 -4.093) 9.728 9.214 ( -3.396 3.396 2.446) 5.389 9.351 ( -1.800 1.800 0.147) 2.550 9.400 ( 0.094 -0.094 -0.797) 0.808 9.591 ( 26.383 -26.383 0.009) 37.311 15.802 ( -0.835 0.835 2.840) 3.076 20.378 ( 5.444 -5.444 -2.021) 7.960 23.477 ( -1.917 1.917 -0.139) 2.715 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( -5.253 13.692 7.031) 16.263 2.204 ( 24.104 10.274 -1.743) 26.260 2.420 ( -1.548 -23.674 -5.286) 24.306 2.829 ( 5.826 -1.841 -0.287) 6.116 2.855 ( 2.656 -2.359 -0.263) 3.562 3.312 ( 1.765 2.593 -1.330) 3.407 3.359 ( 2.202 -1.919 2.324) 3.733 3.990 ( 0.570 5.661 -5.100) 7.641 4.422 ( -2.137 -1.813 5.160) 5.872 4.977 ( -17.708 -0.030 0.707) 17.722 5.659 ( -21.953 3.303 -0.401) 22.203 5.804 ( -24.180 -1.240 0.643) 24.220 6.761 ( 26.087 7.837 0.314) 27.240 7.037 ( 10.205 -3.798 -0.872) 10.923 8.138 ( 16.796 0.202 0.243) 16.799 9.250 ( 0.518 10.459 -1.546) 10.586 9.696 ( -2.989 5.379 1.356) 6.301 13.619 ( -44.638 -0.360 0.344) 44.640 16.339 ( 5.313 -22.306 16.685) 28.358 20.455 ( -1.937 6.084 -11.561) 13.207 22.639 ( 12.745 1.578 -0.939) 12.877 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -15.458 7.448 0.000) 17.159 1.668 ( -6.942 -10.944 -0.000) 12.960 1.788 ( -30.513 0.429 0.000) 30.516 2.722 ( -1.457 1.501 0.000) 2.092 3.058 ( 0.723 0.204 -0.000) 0.752 3.327 ( 1.418 1.056 -0.000) 1.767 3.353 ( -6.735 2.892 0.000) 7.330 3.896 ( -0.622 0.468 0.000) 0.779 4.329 ( 3.027 -1.996 -0.000) 3.626 4.387 ( -2.553 -0.439 0.000) 2.590 4.777 ( 8.889 2.502 -0.000) 9.234 5.052 ( -0.895 -2.363 -0.000) 2.526 8.098 ( 8.744 -1.723 -0.000) 8.912 8.359 ( 9.107 2.309 -0.000) 9.395 9.232 ( 3.350 -1.988 -0.000) 3.896 9.327 ( -28.441 0.015 0.000) 28.441 9.379 ( -1.045 -0.715 0.000) 1.267 9.399 ( -0.790 1.733 0.000) 1.904 15.858 ( -3.244 -6.095 -0.000) 6.905 20.296 ( -2.540 4.008 0.000) 4.745 23.492 ( 2.374 0.227 -0.000) 2.385 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( -5.831 -13.183 -1.407) 14.483 2.251 ( -6.379 10.612 2.777) 12.689 2.741 ( 5.317 7.773 -1.596) 9.552 2.868 ( 5.736 -2.977 4.303) 7.764 3.088 ( 20.761 0.635 -5.291) 21.434 3.368 ( 4.834 -2.129 2.214) 5.727 3.434 ( 10.595 -0.949 -0.804) 10.668 4.009 ( -11.533 1.492 -2.916) 11.989 4.323 ( -7.883 -1.602 5.193) 9.575 4.441 ( -22.133 -0.134 -0.874) 22.151 5.228 ( -30.925 -0.248 0.425) 30.929 5.417 ( -9.366 -1.223 -1.472) 9.560 7.209 ( 14.632 -2.132 -0.675) 14.801 7.378 ( 24.205 2.773 0.707) 24.374 8.495 ( 19.188 -0.571 -0.125) 19.197 9.360 ( 0.262 -0.062 -1.487) 1.511 9.664 ( -5.135 -0.156 0.961) 5.227 12.518 ( -63.523 -0.465 0.025) 63.525 16.041 ( 1.535 -15.339 0.598) 15.428 20.561 ( -4.630 10.513 -0.280) 11.490 22.952 ( 15.893 0.909 0.007) 15.919 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -1.425 -3.194 -2.493) 4.295 2.336 ( -13.217 16.413 0.956) 21.095 2.844 ( -2.243 2.452 2.324) 4.055 2.908 ( -0.501 0.137 5.258) 5.283 3.241 ( -6.746 0.665 -8.007) 10.491 3.405 ( 4.121 -2.981 2.298) 5.581 3.534 ( -19.054 3.763 -0.585) 19.431 3.856 ( 19.834 -3.353 -3.089) 20.351 4.241 ( 1.693 2.280 4.211) 5.079 4.307 ( -5.218 5.806 2.037) 8.067 4.710 ( -20.789 2.145 -0.014) 20.900 5.163 ( -7.626 -8.940 -2.692) 12.056 7.448 ( 17.764 -6.822 -1.798) 19.114 7.804 ( 17.438 -1.255 2.454) 17.655 8.828 ( 15.889 -0.689 -0.916) 15.930 9.282 ( 1.530 -8.197 -1.621) 8.495 9.515 ( -4.984 -4.234 0.878) 6.598 11.360 ( -59.553 10.119 -0.078) 60.407 15.827 ( -0.271 -7.509 -8.632) 11.445 20.654 ( -7.974 11.390 5.726) 15.037 23.238 ( 11.566 -0.057 0.469) 11.576 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -1.976 -7.193 -0.730) 7.496 2.031 ( 25.445 -12.771 4.031) 28.754 2.738 ( 1.081 1.847 -2.953) 3.647 2.933 ( 0.920 4.633 1.967) 5.116 3.007 ( 3.736 6.760 3.491) 8.476 3.194 ( 3.545 -9.246 -1.660) 10.041 3.512 ( 0.815 18.361 2.543) 18.554 3.969 ( -0.643 -8.772 7.572) 11.606 4.368 ( -3.395 4.386 -5.608) 7.887 4.893 ( -8.198 -3.122 -5.229) 10.213 5.585 ( -24.444 -4.005 0.331) 24.773 5.803 ( -23.589 0.922 -1.647) 23.664 6.581 ( 21.944 -9.855 -0.241) 24.057 7.135 ( 10.634 3.499 1.719) 11.326 8.111 ( 17.170 -1.721 -0.796) 17.274 8.985 ( 1.307 -17.832 -0.791) 17.898 9.518 ( -2.235 -10.403 -0.751) 10.667 13.612 ( -42.146 0.298 -0.855) 42.156 16.051 ( 8.382 4.169 -38.139) 39.271 20.897 ( -4.504 13.273 23.802) 27.622 22.625 ( 13.180 -3.885 2.207) 13.917 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( -0.018 0.018 0.359) 0.360 2.366 ( -18.353 18.353 -3.448) 26.184 2.760 ( -6.402 6.402 7.338) 11.654 2.911 ( -3.399 3.399 -0.816) 4.875 3.131 ( -12.866 12.866 -1.801) 18.285 3.416 ( 3.941 -3.941 2.426) 6.078 3.479 ( -3.827 3.827 -7.688) 9.402 3.914 ( 5.791 -5.791 4.518) 9.353 4.231 ( -5.049 5.049 1.949) 7.401 4.469 ( -5.542 5.542 3.212) 8.470 4.675 ( 4.834 -4.834 1.876) 7.088 4.838 ( 1.704 -1.704 -6.886) 7.296 7.567 ( 13.638 -13.638 -2.557) 19.456 7.969 ( 8.977 -8.977 3.692) 13.222 9.014 ( 6.988 -6.988 -2.155) 10.114 9.193 ( 6.744 -6.744 -1.724) 9.692 9.387 ( 1.013 -1.013 1.457) 2.043 10.843 ( -35.559 35.559 0.064) 50.288 15.751 ( 1.877 -1.877 -11.660) 11.958 20.687 ( -10.400 10.400 7.466) 16.494 23.355 ( 4.644 -4.644 0.553) 6.591 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.209 -3.245 9.089) 9.653 2.230 ( 16.068 -11.135 7.766) 21.035 2.845 ( 9.873 -3.583 -4.239) 11.326 2.964 ( 0.409 -3.512 -2.543) 4.355 3.122 ( 7.294 -8.150 2.200) 11.156 3.201 ( 12.203 1.036 1.410) 12.328 3.617 ( -1.887 -11.952 2.394) 12.334 4.062 ( 0.891 18.294 3.189) 18.591 4.363 ( -13.709 11.961 -6.134) 19.200 4.797 ( -2.322 5.387 -4.365) 7.312 5.114 ( -19.374 -0.052 0.248) 19.375 5.337 ( -24.379 5.142 -0.417) 24.919 6.730 ( 17.423 -13.379 -1.045) 21.992 7.379 ( 10.114 -1.930 3.429) 10.853 8.420 ( 18.436 -5.955 -1.697) 19.448 8.708 ( 7.050 -16.575 -2.936) 18.250 9.267 ( -0.626 -9.786 -0.232) 9.809 12.849 ( -39.826 13.108 0.193) 41.928 16.240 ( 2.971 2.616 -46.858) 47.025 21.030 ( -10.730 14.744 27.748) 33.204 22.804 ( 16.008 -9.501 1.612) 18.685 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 7.731 -7.731 22.210) 24.755 1.079 ( 23.261 -23.261 6.538) 33.539 1.447 ( 29.256 -29.256 11.539) 42.953 2.889 ( 2.920 -2.920 -6.832) 7.983 2.927 ( -0.043 0.043 -2.014) 2.015 3.113 ( 3.885 -3.885 4.691) 7.225 3.247 ( 2.396 -2.396 -6.264) 7.122 4.406 ( -7.873 7.873 7.543) 13.449 4.864 ( 0.594 -0.594 -1.887) 2.065 5.548 ( -7.033 7.033 -0.185) 9.947 5.725 ( -18.312 18.312 -1.633) 25.949 5.893 ( 8.471 -8.471 -0.854) 12.010 6.020 ( -7.161 7.161 0.481) 10.138 7.191 ( 0.604 -0.604 1.499) 1.726 7.668 ( 15.267 -15.267 -0.575) 21.599 8.095 ( 11.386 -11.386 -11.444) 19.755 8.908 ( 5.106 -5.106 -0.725) 7.257 13.788 ( -10.731 10.731 0.188) 15.178 17.111 ( 38.152 -38.152 -123.512) 134.782 21.080 ( -1.031 1.031 25.582) 25.624 22.144 ( -12.728 12.728 36.552) 40.744 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( -20.395 0.000 0.000) 20.395 0.921 ( -22.235 0.000 0.000) 22.235 2.052 ( -43.751 0.000 0.000) 43.751 2.899 ( 1.254 -0.000 -0.000) 1.254 2.932 ( 1.347 -0.000 -0.000) 1.347 3.010 ( -1.702 0.000 0.000) 1.702 3.489 ( -5.557 0.000 0.000) 5.557 4.256 ( 5.840 -0.000 -0.000) 5.840 4.902 ( -2.424 0.000 0.000) 2.424 5.219 ( 33.909 -0.000 -0.000) 33.909 5.775 ( -5.703 0.000 0.000) 5.703 5.833 ( -7.615 0.000 0.000) 7.615 6.192 ( 1.656 -0.000 -0.000) 1.656 7.128 ( 2.345 -0.000 -0.000) 2.345 7.737 ( -10.142 0.000 0.000) 10.142 8.351 ( -12.224 0.000 0.000) 12.224 9.065 ( -13.091 0.000 0.000) 13.091 14.020 ( -1.192 0.000 0.000) 1.192 18.820 ( 45.621 -0.000 -0.000) 45.621 20.012 ( 0.553 -0.000 -0.000) 0.553 21.897 ( -23.225 0.000 0.000) 23.225 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 19.473 -0.000 9.794) 21.797 0.713 ( 10.773 -0.000 25.340) 27.535 1.231 ( 45.856 -0.000 14.896) 48.215 2.826 ( -0.261 0.000 -5.880) 5.886 2.948 ( 3.116 0.000 -4.197) 5.227 3.029 ( -1.024 -0.000 4.310) 4.430 3.254 ( 12.979 0.000 -7.611) 15.046 4.524 ( -19.803 -0.000 12.325) 23.325 4.859 ( -0.322 0.000 -1.172) 1.215 5.697 ( 3.036 -0.000 0.874) 3.159 5.702 ( 0.893 0.000 -0.491) 1.019 5.876 ( -26.227 0.000 0.251) 26.229 6.190 ( -0.799 0.000 -2.831) 2.942 7.175 ( -1.215 -0.000 1.294) 1.775 7.475 ( 15.538 -0.000 -0.353) 15.542 7.954 ( 24.158 0.000 -17.641) 29.913 8.862 ( 6.346 0.000 -0.622) 6.376 14.002 ( 0.674 -0.000 -0.006) 0.674 16.414 ( 102.024 0.000 -137.859) 171.505 21.023 ( 12.270 -0.000 11.246) 16.644 22.406 ( -51.652 -0.000 47.271) 70.018 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 8.181 0.000 -0.954) 8.237 1.734 ( 13.373 -0.000 3.118) 13.732 2.736 ( 0.538 0.000 -2.836) 2.887 2.926 ( -4.184 -0.000 1.456) 4.430 2.967 ( -9.158 -0.000 4.184) 10.069 3.160 ( 10.484 0.000 -1.979) 10.669 3.506 ( -18.717 -0.000 3.787) 19.096 3.973 ( 8.803 -0.000 8.565) 12.282 4.401 ( -5.442 0.000 -5.708) 7.887 4.966 ( 6.812 0.000 -6.223) 9.227 6.029 ( 3.440 0.000 -0.959) 3.571 6.089 ( 2.466 0.000 -0.764) 2.582 6.143 ( 5.713 -0.000 0.650) 5.749 7.029 ( -4.218 -0.000 1.054) 4.348 7.920 ( 2.129 0.000 -0.499) 2.187 8.973 ( 18.471 -0.000 -0.684) 18.483 9.540 ( 10.776 0.000 -0.922) 10.815 14.074 ( 1.279 -0.000 0.022) 1.280 15.933 ( -3.266 0.000 -41.184) 41.314 20.942 ( -14.299 -0.000 24.663) 28.508 22.485 ( 4.470 -0.000 2.512) 5.127 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -15.897 -0.000 7.422) 17.545 1.918 ( -9.206 0.000 -1.052) 9.266 2.436 ( 25.116 0.000 -6.801) 26.020 2.778 ( 0.359 -0.000 1.503) 1.545 2.830 ( 3.065 0.000 -1.022) 3.231 3.298 ( -2.920 0.000 -1.465) 3.267 3.338 ( 1.556 -0.000 2.228) 2.718 3.981 ( -5.950 0.000 -5.695) 8.236 4.442 ( 2.139 -0.000 5.040) 5.475 5.133 ( -2.561 -0.000 0.976) 2.741 6.062 ( 1.396 -0.000 0.947) 1.687 6.174 ( -4.820 0.000 -0.239) 4.826 6.222 ( -3.388 0.000 -0.470) 3.420 6.943 ( 2.762 0.000 -0.446) 2.797 7.951 ( -0.619 -0.000 0.175) 0.643 9.245 ( -10.852 0.000 -1.662) 10.979 9.725 ( -5.458 -0.000 1.496) 5.659 14.094 ( -0.764 0.000 -0.011) 0.764 16.260 ( 23.557 -0.000 17.995) 29.644 20.474 ( -6.258 0.000 -12.168) 13.683 22.505 ( -1.978 0.000 -1.042) 2.235 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.232 ( 11.080 2.098 6.746) 13.140 2.112 ( 12.157 15.340 4.554) 20.096 2.899 ( 3.692 5.079 -1.572) 6.473 3.016 ( -0.907 4.617 -2.482) 5.319 3.069 ( 12.955 9.599 2.439) 16.307 3.174 ( -3.233 10.785 1.482) 11.356 3.583 ( 13.292 -1.400 1.230) 13.422 4.031 ( -19.366 1.882 0.342) 19.461 4.479 ( -12.956 -12.723 -5.263) 18.906 4.848 ( -8.562 -5.163 -1.436) 10.101 5.108 ( 3.132 -17.051 0.407) 17.341 5.346 ( -4.847 -25.854 -0.455) 26.308 6.747 ( 13.902 18.444 -0.661) 23.106 7.321 ( 2.070 9.039 2.398) 9.577 8.447 ( 5.750 18.940 -1.100) 19.824 8.742 ( 14.545 6.688 -0.797) 16.028 9.278 ( 9.797 -1.337 -0.762) 9.917 12.845 ( -12.524 -40.506 0.189) 42.398 17.182 ( -18.252 -7.080 -48.594) 52.390 20.432 ( -7.135 -5.818 33.317) 34.566 22.771 ( 9.601 16.611 1.576) 19.250 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( 0.000 -7.386 0.000) 7.386 2.218 ( -0.000 -4.662 0.000) 4.662 2.769 ( 0.000 10.465 0.000) 10.465 2.815 ( -0.000 0.039 0.000) 0.039 3.147 ( 0.000 25.152 0.000) 25.152 3.340 ( -0.000 1.952 0.000) 1.952 3.442 ( 0.000 10.425 0.000) 10.425 4.052 ( 0.000 -15.540 0.000) 15.540 4.257 ( 0.000 -2.714 0.000) 2.714 4.448 ( 0.000 -24.464 0.000) 24.464 5.223 ( 0.000 -30.992 0.000) 30.992 5.434 ( 0.000 -9.266 0.000) 9.266 7.217 ( 0.000 14.609 0.000) 14.609 7.369 ( 0.000 24.199 0.000) 24.199 8.496 ( 0.000 19.244 0.000) 19.244 9.378 ( 0.000 0.125 0.000) 0.125 9.652 ( 0.000 -4.950 0.000) 4.950 12.517 ( 0.000 -63.519 0.000) 63.519 16.034 ( 0.000 1.549 0.000) 1.549 20.564 ( 0.000 -4.656 0.000) 4.656 22.952 ( 0.000 15.894 0.000) 15.894 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.510 19.983 0.000) 19.990 1.643 ( 26.019 15.927 -0.000) 30.506 2.762 ( 5.264 22.275 0.000) 22.888 2.903 ( 0.280 -1.102 -0.000) 1.137 2.981 ( 8.386 0.141 -0.000) 8.387 3.041 ( 1.684 -2.081 -0.000) 2.677 3.604 ( -1.552 10.454 0.000) 10.568 4.004 ( 0.997 -22.489 -0.000) 22.512 4.670 ( -3.751 -15.672 -0.000) 16.114 4.944 ( -2.785 2.012 0.000) 3.436 5.493 ( -22.784 2.712 0.000) 22.945 5.883 ( -24.698 -2.004 0.000) 24.779 6.370 ( 20.763 11.730 -0.000) 23.847 7.142 ( 6.652 -1.983 -0.000) 6.941 8.079 ( 18.074 4.349 -0.000) 18.590 8.658 ( 2.848 15.810 0.000) 16.064 9.321 ( -1.510 13.175 0.000) 13.261 13.636 ( -37.085 -0.726 0.000) 37.092 17.937 ( -4.286 -40.315 -0.000) 40.542 20.028 ( -0.150 2.885 0.000) 2.889 22.417 ( 15.784 11.377 -0.000) 19.457 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 7.083 -2.163 0.657) 7.435 2.466 ( 7.258 3.051 3.413) 8.581 2.779 ( -19.577 -6.653 -0.892) 20.696 2.960 ( 0.283 1.144 -0.001) 1.179 3.201 ( 1.559 3.200 2.643) 4.434 3.517 ( -4.490 -13.134 -0.227) 13.883 3.648 ( -8.416 8.549 -3.720) 12.560 3.873 ( 4.007 11.485 2.764) 12.474 4.136 ( 2.616 -16.580 -2.207) 16.930 4.453 ( -11.188 -0.215 0.572) 11.205 4.786 ( -4.233 -18.610 -1.522) 19.146 5.069 ( 7.926 -6.817 -0.625) 10.473 7.356 ( 11.572 18.421 -1.645) 21.816 7.607 ( 5.748 12.025 2.790) 13.617 8.862 ( 1.633 16.320 -1.162) 16.443 9.119 ( 10.908 5.552 0.271) 12.242 9.381 ( 6.952 -4.590 -0.088) 8.331 11.655 ( -20.147 -48.304 0.094) 52.338 16.631 ( -17.829 -11.181 -23.016) 31.187 20.298 ( 0.044 -2.486 16.042) 16.233 23.170 ( 4.116 11.348 0.863) 12.102 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -4.186 -4.783 3.580) 7.295 2.318 ( 19.001 -8.942 -0.790) 21.015 2.728 ( -4.669 -1.253 -6.732) 8.288 2.910 ( 2.975 0.000 2.139) 3.664 3.340 ( -4.380 5.140 -4.339) 8.027 3.359 ( 3.113 -15.115 4.333) 16.029 3.544 ( 3.119 -9.686 0.232) 10.178 3.923 ( -1.465 18.450 3.174) 18.778 4.175 ( -0.795 -4.475 -2.019) 4.973 4.271 ( 6.888 -3.774 -0.976) 7.914 4.712 ( 2.194 -19.529 0.297) 19.654 5.208 ( -7.323 -7.660 1.592) 10.716 7.486 ( -5.981 18.516 1.962) 19.556 7.751 ( -2.783 16.579 -2.770) 17.038 8.846 ( 0.141 16.325 0.949) 16.353 9.306 ( -7.670 1.671 0.522) 7.867 9.501 ( -4.517 -5.379 -0.351) 7.033 11.362 ( 10.101 -59.727 0.119) 60.575 16.046 ( 3.566 -3.427 13.844) 14.701 20.509 ( 4.377 -5.861 -9.241) 11.786 23.227 ( -0.583 11.819 -0.665) 11.853 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( -3.459 16.385 0.000) 16.746 2.309 ( 11.579 12.315 0.000) 16.904 2.855 ( -1.556 -20.668 -0.000) 20.726 2.919 ( 2.166 0.275 -0.000) 2.183 3.077 ( 10.520 -2.580 -0.000) 10.831 3.301 ( 15.456 9.433 -0.000) 18.107 3.615 ( 4.293 -16.001 -0.000) 16.566 3.801 ( -2.229 9.102 0.000) 9.371 4.424 ( -7.716 -1.731 0.000) 7.908 4.660 ( -18.809 -9.957 0.000) 21.282 5.241 ( -11.400 8.125 0.000) 13.999 5.286 ( -30.079 -2.461 0.000) 30.180 6.999 ( 19.874 11.202 -0.000) 22.813 7.327 ( 13.701 0.889 -0.000) 13.729 8.511 ( 20.257 0.724 -0.000) 20.270 9.022 ( 3.686 13.934 0.000) 14.414 9.481 ( -4.715 9.374 0.000) 10.493 12.661 ( -54.035 -7.013 0.000) 54.488 17.111 ( -8.467 -31.860 -0.000) 32.966 20.123 ( -0.198 6.987 0.000) 6.990 22.883 ( 16.684 3.890 -0.000) 17.131 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 0.893 -8.457 1.073) 8.572 2.148 ( -20.725 -12.060 -3.214) 24.193 2.496 ( -1.841 -17.861 2.188) 18.089 2.868 ( -8.464 -17.868 1.269) 19.812 2.970 ( -0.216 0.037 -4.314) 4.319 3.318 ( 3.225 3.121 5.608) 7.183 3.553 ( -4.763 -2.963 4.199) 7.007 3.876 ( 3.266 -10.765 -5.072) 12.340 4.208 ( 2.062 2.457 -2.803) 4.259 4.464 ( -1.437 7.082 -1.883) 7.468 4.559 ( -3.798 7.561 3.173) 9.036 5.086 ( 5.571 -5.852 -0.348) 8.087 7.863 ( 3.695 16.943 0.463) 17.347 7.982 ( 9.310 11.350 -0.153) 14.681 9.134 ( -1.604 11.669 -0.519) 11.790 9.343 ( 4.257 2.159 0.529) 4.803 9.391 ( 4.672 -5.301 0.238) 7.070 10.314 ( -18.657 -47.243 -0.022) 50.793 16.133 ( -12.107 -9.036 -7.716) 16.963 20.288 ( 2.503 -2.003 5.082) 6.008 23.392 ( 1.714 6.284 0.280) 6.519 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 0.421 -0.421 -0.877) 1.060 2.446 ( 15.649 -15.649 4.528) 22.589 2.625 ( 3.987 -3.987 -6.381) 8.515 2.935 ( 2.002 -2.002 1.689) 3.297 3.149 ( 18.013 -18.013 0.293) 25.476 3.347 ( -4.061 4.061 -4.674) 7.405 3.655 ( 2.184 -2.184 10.104) 10.566 3.809 ( 1.337 -1.337 -6.086) 6.373 4.175 ( -1.375 1.375 -3.644) 4.131 4.468 ( 5.237 -5.237 3.073) 8.019 4.625 ( -4.420 4.420 -3.351) 7.093 4.948 ( -0.794 0.794 4.358) 4.501 7.627 ( -14.184 14.184 3.535) 20.368 7.884 ( -8.748 8.748 -4.907) 13.309 9.062 ( -7.177 7.177 2.669) 10.495 9.224 ( -6.221 6.221 1.288) 8.892 9.353 ( -0.778 0.778 -1.981) 2.266 10.841 ( 35.423 -35.423 -0.091) 50.096 16.047 ( 5.076 -5.076 18.695) 20.026 20.496 ( 6.134 -6.134 -12.277) 15.032 23.342 ( -4.965 4.965 -0.791) 7.066 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -10.069 7.141 0.000) 12.344 2.310 ( -3.894 -23.793 -0.000) 24.109 2.586 ( -0.618 7.771 0.000) 7.795 2.985 ( 2.451 1.213 -0.000) 2.735 3.200 ( 3.560 1.768 -0.000) 3.975 3.442 ( -31.244 -3.814 0.000) 31.476 3.526 ( 3.123 -4.664 -0.000) 5.613 3.932 ( 23.962 2.566 -0.000) 24.099 4.221 ( -15.259 2.634 0.000) 15.485 4.281 ( 2.108 -6.563 -0.000) 6.893 4.730 ( -19.287 -2.755 0.000) 19.483 5.212 ( -7.360 5.316 0.000) 9.079 7.512 ( 18.259 3.270 -0.000) 18.549 7.707 ( 16.930 6.590 -0.000) 18.167 8.864 ( 16.586 -1.385 -0.000) 16.644 9.289 ( 2.250 6.821 0.000) 7.182 9.509 ( -6.377 5.046 0.000) 8.131 11.365 ( -59.956 -10.035 0.000) 60.790 16.410 ( -8.928 -22.327 -0.000) 24.046 20.263 ( -1.844 8.648 0.000) 8.842 23.211 ( 12.189 1.360 -0.000) 12.265 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 7.455 -11.813 7.411) 15.813 1.612 ( -9.909 -9.505 -5.617) 14.835 1.788 ( 0.304 -30.521 0.005) 30.523 2.752 ( 1.295 -1.206 3.207) 3.663 2.967 ( -0.173 0.161 -7.130) 7.134 3.382 ( 2.486 -4.535 3.323) 6.147 3.448 ( 0.696 0.039 9.458) 9.484 3.821 ( 0.159 -0.559 -7.399) 7.422 4.185 ( -1.181 -0.822 -8.367) 8.490 4.491 ( -0.812 1.121 4.776) 4.973 4.811 ( 2.272 10.238 2.876) 10.874 5.039 ( -2.055 -2.450 -1.146) 3.397 8.131 ( -1.729 9.115 3.327) 9.856 8.319 ( 2.127 8.557 -3.895) 9.639 9.252 ( -1.680 4.054 1.832) 4.756 9.326 ( 0.130 -27.988 -0.108) 27.989 9.381 ( -0.085 -2.327 -0.452) 2.372 9.393 ( 0.979 -0.485 0.102) 1.098 15.851 ( -4.308 -3.238 -0.554) 5.418 20.298 ( 2.829 -2.548 0.185) 3.812 23.492 ( 0.161 2.374 -0.006) 2.380 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( -9.843 2.082 0.000) 10.061 1.874 ( -13.065 -7.172 0.000) 14.904 2.479 ( -34.783 2.691 0.000) 34.887 2.783 ( -8.219 0.318 0.000) 8.225 3.039 ( 1.178 0.552 -0.000) 1.301 3.294 ( 1.749 2.059 0.000) 2.701 3.478 ( -3.536 0.226 0.000) 3.544 3.993 ( -11.548 3.481 0.000) 12.062 4.258 ( 4.316 -4.403 -0.000) 6.165 4.465 ( -6.058 -1.085 0.000) 6.155 4.466 ( 22.112 2.993 -0.000) 22.314 5.123 ( -5.643 -2.032 0.000) 5.998 7.854 ( 15.934 -2.469 -0.000) 16.124 8.129 ( 14.336 3.452 -0.000) 14.745 9.096 ( 10.510 -1.724 -0.000) 10.651 9.367 ( 0.635 -0.893 -0.000) 1.096 9.455 ( -4.699 1.202 0.000) 4.850 10.131 ( -51.726 -0.080 0.000) 51.726 15.939 ( -4.802 -11.980 -0.000) 12.907 20.365 ( -4.449 7.962 0.000) 9.120 23.410 ( 6.510 0.499 -0.000) 6.529 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -3.849 -17.224 -3.968) 18.089 2.321 ( 19.952 4.480 1.047) 20.475 2.373 ( 2.589 13.447 3.990) 14.263 2.806 ( 0.815 0.613 0.011) 1.020 2.835 ( 6.492 0.049 0.183) 6.495 3.310 ( 1.410 -1.348 0.009) 1.951 3.357 ( 1.539 -0.172 -0.043) 1.549 4.070 ( -0.163 2.817 -5.018) 5.757 4.390 ( -1.655 -1.597 5.907) 6.339 4.952 ( -19.796 -2.644 -1.353) 20.018 5.689 ( -21.914 -0.242 -0.557) 21.923 5.785 ( -23.670 -0.752 -0.030) 23.682 6.845 ( 29.138 -1.256 -0.197) 29.166 6.999 ( 8.445 1.894 0.180) 8.657 8.136 ( 16.346 -0.350 -0.042) 16.350 9.357 ( 0.018 0.181 -1.672) 1.682 9.744 ( -2.966 -0.417 1.212) 3.231 13.610 ( -45.848 -0.558 0.022) 45.852 15.949 ( 7.433 -17.710 0.628) 19.217 20.633 ( -2.714 12.068 -0.319) 12.374 22.664 ( 12.307 1.202 0.009) 12.366 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -21.497 21.497 0.000) 30.401 1.509 ( 3.635 -3.635 -0.000) 5.140 2.041 ( -23.934 23.934 0.000) 33.848 2.765 ( -2.825 2.825 0.000) 3.995 3.055 ( 0.342 -0.342 -0.000) 0.484 3.334 ( 0.257 -0.257 -0.000) 0.364 3.439 ( -4.649 4.649 0.000) 6.575 3.924 ( -3.615 3.615 0.000) 5.112 4.254 ( 5.373 -5.373 -0.000) 7.599 4.401 ( -1.805 1.805 0.000) 2.552 4.831 ( 0.852 -0.852 -0.000) 1.205 4.937 ( 5.883 -5.883 -0.000) 8.319 7.993 ( 9.167 -9.167 -0.000) 12.964 8.316 ( 6.348 -6.348 -0.000) 8.978 9.189 ( 3.346 -3.346 -0.000) 4.733 9.346 ( 2.164 -2.164 -0.000) 3.061 9.410 ( -0.283 0.283 0.000) 0.400 9.591 ( -26.388 26.388 0.000) 37.318 15.776 ( 2.497 -2.497 -0.000) 3.531 20.398 ( -6.508 6.508 0.000) 9.203 23.478 ( 1.847 -1.847 -0.000) 2.611 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( -2.555 -5.390 -4.860) 7.694 2.525 ( -7.200 12.632 3.415) 14.936 2.794 ( 14.477 -3.684 7.674) 16.794 2.875 ( 0.941 5.841 -0.526) 5.939 3.116 ( 15.949 3.324 -3.789) 16.726 3.328 ( 4.994 -2.049 0.277) 5.406 3.404 ( 7.259 -1.080 -1.501) 7.490 4.015 ( -11.146 -1.226 -2.594) 11.509 4.301 ( -5.305 -0.633 5.806) 7.890 4.483 ( -18.501 4.226 -2.078) 19.090 5.234 ( -29.687 0.817 0.267) 29.700 5.334 ( -11.308 -7.006 -2.378) 13.514 7.113 ( 16.918 -7.258 -1.225) 18.450 7.429 ( 20.664 2.017 1.763) 20.837 8.483 ( 19.185 -0.686 -0.587) 19.207 9.260 ( 0.770 -10.042 -1.652) 10.206 9.610 ( -4.539 -5.347 0.846) 7.065 12.542 ( -60.616 3.154 -0.330) 60.699 15.797 ( 3.982 -9.976 -10.675) 15.144 20.801 ( -6.862 14.093 7.065) 17.193 22.968 ( 15.589 0.500 0.692) 15.613 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -1.142 1.896 -0.088) 2.215 2.589 ( -4.384 5.820 0.984) 7.353 2.852 ( -2.316 1.151 5.805) 6.355 2.964 ( -1.991 3.205 0.619) 3.824 3.308 ( 4.278 0.166 -0.578) 4.320 3.391 ( -7.546 9.495 -4.373) 12.892 3.574 ( 2.346 0.623 -0.367) 2.455 3.781 ( 0.704 -5.404 -3.538) 6.497 4.274 ( 0.138 1.024 7.257) 7.330 4.478 ( 1.203 11.764 0.040) 11.825 4.780 ( -20.295 4.872 0.795) 20.887 4.948 ( -8.863 -11.499 -4.727) 15.269 7.269 ( 16.622 -11.500 -1.958) 20.307 7.748 ( 13.742 -4.480 3.129) 14.789 8.798 ( 14.915 -3.074 -1.545) 15.307 9.074 ( 5.337 -12.571 -2.165) 13.828 9.406 ( -2.513 -6.405 1.067) 6.963 11.659 ( -47.966 20.867 0.078) 52.309 15.718 ( 2.099 -4.153 -16.307) 16.958 20.896 ( -10.958 13.483 10.098) 20.096 23.210 ( 10.648 -3.454 0.794) 11.222 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -0.569 -5.085 11.158) 12.275 1.769 ( 27.477 -13.805 5.536) 31.244 2.714 ( 1.674 -5.977 -3.138) 6.955 2.924 ( 4.944 -14.244 -2.245) 15.244 2.999 ( 2.171 -1.651 2.950) 4.018 3.069 ( 4.574 2.322 0.487) 5.153 3.651 ( -1.369 -11.393 3.298) 11.939 4.046 ( 0.555 18.381 4.821) 19.011 4.551 ( -6.193 17.754 -5.158) 19.497 4.840 ( -1.784 -1.894 -6.124) 6.653 5.527 ( -22.702 -1.654 1.222) 22.795 5.825 ( -22.714 1.312 -2.292) 22.867 6.378 ( 19.106 -11.017 0.208) 22.056 7.192 ( 8.142 2.341 2.053) 8.717 8.054 ( 17.453 -4.620 -1.113) 18.088 8.612 ( 3.006 -20.081 -3.217) 20.558 9.287 ( -1.016 -12.936 -0.821) 13.002 13.625 ( -36.927 1.133 -0.697) 36.951 16.099 ( 10.861 -0.476 -53.572) 54.664 21.207 ( -6.877 18.189 29.652) 35.459 22.495 ( 13.949 -9.464 2.347) 17.019 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 2.078 -2.078 16.518) 16.777 1.990 ( 15.916 -15.916 8.655) 24.115 2.577 ( 21.473 -21.473 -0.461) 30.370 2.880 ( 3.532 -3.532 -7.942) 9.382 2.987 ( 4.552 -4.552 3.106) 7.147 3.246 ( 0.814 -0.814 0.578) 1.289 3.395 ( 6.496 -6.496 2.762) 9.593 4.238 ( -4.133 4.133 2.389) 6.314 4.778 ( -22.563 22.563 -5.778) 32.428 4.823 ( 0.790 -0.790 -5.835) 5.941 5.255 ( -12.560 12.560 1.731) 17.847 5.502 ( -13.478 13.478 -0.559) 19.070 6.455 ( 14.936 -14.936 -0.241) 21.124 7.321 ( 4.169 -4.169 3.257) 6.736 8.228 ( 14.065 -14.065 -1.643) 19.959 8.417 ( 12.884 -12.884 -5.396) 19.003 9.113 ( 5.624 -5.624 -0.538) 7.972 13.178 ( -21.308 21.308 0.641) 30.141 16.215 ( 6.546 -6.546 -57.544) 58.284 21.322 ( -14.297 14.297 30.188) 36.333 22.564 ( 14.261 -14.261 1.432) 20.218 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( -21.816 0.000 0.000) 21.816 1.325 ( -19.356 0.000 0.000) 19.356 2.750 ( -27.891 0.000 0.000) 27.891 2.870 ( 1.789 -0.000 -0.000) 1.789 2.901 ( 1.894 -0.000 -0.000) 1.894 3.022 ( 1.317 -0.000 -0.000) 1.317 3.621 ( -8.003 0.000 0.000) 8.003 3.994 ( 23.127 -0.000 -0.000) 23.127 4.704 ( 16.097 -0.000 -0.000) 16.097 4.971 ( -4.658 0.000 0.000) 4.658 5.903 ( -7.293 0.000 0.000) 7.293 5.986 ( -7.796 0.000 0.000) 7.796 6.156 ( 2.114 -0.000 -0.000) 2.114 7.073 ( 3.349 -0.000 -0.000) 3.349 7.874 ( -4.551 0.000 0.000) 4.551 8.631 ( -16.356 0.000 0.000) 16.356 9.337 ( -14.105 0.000 0.000) 14.105 14.046 ( -1.425 0.000 0.000) 1.425 17.958 ( 43.252 -0.000 -0.000) 43.252 20.030 ( -2.804 0.000 0.000) 2.804 22.245 ( -13.064 0.000 0.000) 13.064 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( -0.000 -0.000 17.208) 17.208 0.335 ( -0.000 -0.000 17.208) 17.208 0.791 ( -0.000 -0.000 40.865) 40.865 2.828 ( 0.000 0.000 -6.096) 6.096 2.828 ( 0.000 0.000 -6.096) 6.096 3.039 ( -0.000 -0.000 4.475) 4.475 3.039 ( -0.000 -0.000 4.475) 4.475 4.830 ( 0.000 0.000 -3.956) 3.956 5.226 ( 0.000 0.000 -5.050) 5.050 5.667 ( -0.000 -0.000 0.949) 0.949 5.667 ( -0.000 -0.000 0.949) 0.949 6.198 ( 0.000 0.000 -2.940) 2.940 6.198 ( 0.000 0.000 -2.940) 2.940 7.187 ( -0.000 -0.000 1.328) 1.328 7.187 ( -0.000 -0.000 1.328) 1.328 7.267 ( 0.000 0.000 -0.043) 0.043 8.813 ( 0.000 0.000 -1.718) 1.718 13.995 ( 0.000 0.000 -0.009) 0.009 13.995 ( 0.000 0.000 -0.009) 0.009 20.842 ( -0.000 -0.000 6.991) 6.991 23.318 ( 0.000 0.000 -5.300) 5.300 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 5.332 -0.000 11.846) 12.990 1.440 ( 16.734 -0.000 4.925) 17.443 2.727 ( 0.393 0.000 -4.063) 4.082 2.844 ( 23.269 -0.000 1.046) 23.292 3.002 ( -3.569 -0.000 2.162) 4.173 3.009 ( 1.904 0.000 -0.552) 1.982 3.665 ( 10.478 -0.000 3.582) 11.074 4.041 ( -18.784 -0.000 5.199) 19.491 4.611 ( -18.883 0.000 -4.471) 19.405 4.858 ( 3.701 0.000 -6.562) 7.534 5.916 ( 6.536 -0.000 0.760) 6.580 6.017 ( 7.097 -0.000 1.154) 7.190 6.088 ( -0.869 0.000 -2.963) 3.088 7.107 ( -3.684 -0.000 1.350) 3.923 7.856 ( 4.763 0.000 -0.735) 4.820 8.585 ( 21.146 0.000 -3.288) 21.400 9.298 ( 13.809 -0.000 -1.006) 13.846 14.047 ( 1.437 -0.000 0.018) 1.437 15.947 ( 3.616 0.000 -57.619) 57.732 21.276 ( -19.252 -0.000 29.978) 35.627 22.346 ( 9.311 -0.000 3.059) 9.800 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 19.054 0.000 -5.981) 19.971 2.023 ( -1.348 0.000 0.006) 1.348 2.417 ( -19.271 -0.000 7.596) 20.714 2.766 ( 1.968 0.000 -0.176) 1.976 2.800 ( -1.305 -0.000 0.170) 1.316 3.298 ( 1.354 0.000 -0.192) 1.368 3.343 ( -0.191 -0.000 0.063) 0.201 4.069 ( -3.307 0.000 -5.483) 6.403 4.405 ( 1.766 -0.000 5.837) 6.099 5.127 ( 3.423 0.000 -1.670) 3.809 6.038 ( 1.063 -0.000 0.017) 1.064 6.226 ( -0.150 0.000 -0.020) 0.151 6.258 ( -0.250 0.000 -0.279) 0.374 6.919 ( -0.577 0.000 0.003) 0.577 7.955 ( 0.203 -0.000 0.008) 0.203 9.357 ( -0.268 0.000 -1.746) 1.766 9.773 ( 0.507 -0.000 1.310) 1.405 14.101 ( -0.014 0.000 0.000) 0.014 15.843 ( 19.207 -0.000 0.663) 19.218 20.660 ( -12.628 0.000 -0.335) 12.633 22.535 ( -1.328 0.000 0.011) 1.329 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 4.863 4.863 4.263) 8.092 2.318 ( 8.121 8.121 4.342) 12.279 2.944 ( 1.279 1.279 1.107) 2.121 3.008 ( -4.823 -4.823 -2.796) 7.371 3.176 ( 1.915 1.915 1.367) 3.033 3.535 ( 16.668 16.668 -0.345) 23.574 3.565 ( 0.977 0.977 1.134) 1.788 4.056 ( -5.022 -5.022 2.905) 7.674 4.135 ( -15.193 -15.193 -7.360) 22.711 4.688 ( -11.920 -11.920 2.522) 17.045 4.887 ( -6.498 -6.498 -4.367) 10.175 5.014 ( -5.852 -5.852 0.793) 8.314 7.083 ( 16.128 16.128 -1.356) 22.848 7.483 ( 7.373 7.373 2.974) 10.842 8.748 ( 11.083 11.083 -1.435) 15.739 8.908 ( 10.224 10.224 -0.389) 14.464 9.281 ( 2.447 2.447 -0.144) 3.464 12.148 ( -30.955 -30.955 0.358) 43.778 16.958 ( -15.152 -15.152 -35.731) 41.664 20.336 ( -3.755 -3.755 24.959) 25.518 23.035 ( 10.249 10.249 1.146) 14.539 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 0.000 -7.041 0.000) 7.041 2.095 ( -0.000 -8.576 0.000) 8.576 2.796 ( 0.000 -2.614 0.000) 2.614 2.864 ( 0.000 1.671 -0.000) 1.671 3.328 ( 0.000 -16.918 0.000) 16.918 3.415 ( 0.000 6.800 0.000) 6.800 3.486 ( 0.000 -20.489 0.000) 20.489 3.932 ( -0.000 31.974 0.000) 31.974 4.189 ( 0.000 -11.923 0.000) 11.923 4.200 ( -0.000 -3.032 0.000) 3.032 4.691 ( 0.000 -19.811 0.000) 19.811 5.281 ( 0.000 -7.333 0.000) 7.333 7.544 ( 0.000 18.540 0.000) 18.540 7.779 ( 0.000 18.177 0.000) 18.177 8.843 ( 0.000 16.184 0.000) 16.184 9.384 ( 0.000 0.434 0.000) 0.434 9.546 ( 0.000 -5.739 0.000) 5.739 11.265 ( 0.000 -63.780 0.000) 63.780 16.010 ( 0.000 -3.402 0.000) 3.402 20.466 ( 0.000 -5.269 0.000) 5.269 23.230 ( 0.000 12.149 0.000) 12.149 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( -2.751 20.855 0.000) 21.036 1.939 ( 23.257 14.378 -0.000) 27.342 2.870 ( -0.226 -18.793 -0.000) 18.794 2.873 ( 5.648 -2.067 -0.000) 6.014 2.879 ( 1.742 -1.471 -0.000) 2.280 3.164 ( 3.070 10.934 0.000) 11.356 3.548 ( 2.417 -17.416 -0.000) 17.583 3.799 ( 1.132 9.038 0.000) 9.109 4.517 ( -2.685 -3.477 -0.000) 4.394 4.977 ( -10.586 1.220 0.000) 10.656 5.571 ( -23.467 4.779 0.000) 23.949 5.845 ( -24.720 -1.898 0.000) 24.793 6.585 ( 23.537 10.350 -0.000) 25.712 7.094 ( 9.159 -3.010 -0.000) 9.641 8.129 ( 17.641 1.263 -0.000) 17.687 8.971 ( 1.651 15.796 0.000) 15.882 9.555 ( -2.750 10.466 0.000) 10.821 13.628 ( -41.709 -0.257 0.000) 41.710 17.183 ( 0.524 -37.246 -0.000) 37.249 20.130 ( -0.359 7.891 0.000) 7.900 22.568 ( 13.897 4.900 -0.000) 14.736 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( -0.697 -0.697 0.915) 1.345 2.494 ( -2.237 -2.237 1.043) 3.332 2.558 ( -14.423 -14.423 -0.697) 20.409 2.971 ( 0.161 0.161 -2.033) 2.046 3.149 ( -19.367 -19.367 0.160) 27.389 3.258 ( 2.914 2.914 4.233) 5.908 3.707 ( -7.557 -7.557 4.321) 11.528 3.827 ( -2.278 -2.278 -7.457) 8.123 4.118 ( 7.325 7.325 2.092) 10.569 4.549 ( -5.959 -5.959 -4.498) 9.552 4.559 ( 3.985 3.985 3.319) 6.540 4.997 ( 0.754 0.754 -1.015) 1.472 7.686 ( 14.822 14.822 -2.467) 21.107 7.803 ( 8.586 8.586 3.324) 12.589 9.104 ( 7.315 7.315 -1.692) 10.482 9.235 ( 6.151 6.151 0.075) 8.699 9.322 ( -0.002 -0.002 1.115) 1.115 10.840 ( -35.288 -35.288 0.065) 49.905 16.386 ( -13.509 -13.509 -15.301) 24.477 20.269 ( -0.387 -0.387 10.456) 10.470 23.329 ( 5.307 5.307 0.565) 7.526 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( -0.987 -3.480 -1.097) 3.780 2.071 ( 18.735 -16.853 4.566) 25.610 2.547 ( 5.061 -23.144 -2.926) 23.871 2.893 ( 2.146 -1.618 3.127) 4.123 2.909 ( 5.897 -12.224 -2.758) 13.849 3.420 ( -3.276 3.224 -4.459) 6.404 3.574 ( 3.828 4.267 4.580) 7.337 3.840 ( -2.345 -14.446 -3.945) 15.158 4.162 ( 1.854 -2.920 1.319) 3.702 4.433 ( -1.658 8.364 1.277) 8.622 4.608 ( 4.778 11.036 -1.675) 12.142 5.065 ( -7.377 -6.970 1.908) 10.327 7.837 ( -7.134 16.963 3.021) 18.648 8.018 ( -5.183 11.060 -3.778) 12.785 9.115 ( -0.008 11.251 1.518) 11.353 9.340 ( -5.048 1.445 0.883) 5.325 9.406 ( -3.221 -3.869 -1.326) 5.206 10.314 ( 18.699 -47.212 0.028) 50.780 15.961 ( 3.447 -4.868 9.607) 11.308 20.402 ( 3.361 -4.890 -6.353) 8.693 23.398 ( -1.364 6.077 -0.402) 6.241 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -8.939 11.868 0.000) 14.857 2.355 ( -1.205 -24.522 -0.000) 24.552 2.536 ( 7.951 10.887 0.000) 13.481 2.926 ( 3.645 0.415 -0.000) 3.669 3.041 ( 15.175 -1.493 -0.000) 15.248 3.414 ( 13.812 2.742 -0.000) 14.082 3.447 ( 4.168 -3.938 -0.000) 5.734 3.925 ( -5.912 4.224 0.000) 7.266 4.408 ( -5.404 -0.326 0.000) 5.414 4.493 ( -25.784 -6.928 0.000) 26.698 5.250 ( -31.077 -1.351 0.000) 31.106 5.371 ( -9.668 4.555 0.000) 10.687 7.173 ( 17.071 6.053 -0.000) 18.113 7.338 ( 20.410 0.858 -0.000) 20.428 8.508 ( 19.672 -0.679 -0.000) 19.684 9.252 ( 1.477 8.999 0.000) 9.120 9.625 ( -5.460 5.194 0.000) 7.536 12.560 ( -61.423 -3.658 0.000) 61.532 16.530 ( -2.836 -27.878 -0.000) 28.022 20.301 ( -2.011 11.373 0.000) 11.549 22.928 ( 16.322 1.375 -0.000) 16.380 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -6.088 -6.088 5.432) 10.181 1.865 ( -15.517 -15.517 -6.157) 22.792 2.024 ( -22.641 -22.641 0.325) 32.021 2.745 ( -0.974 -0.974 3.252) 3.532 2.969 ( -0.095 -0.095 -6.124) 6.125 3.363 ( 0.945 0.945 5.063) 5.236 3.453 ( -3.116 -3.116 8.850) 9.887 3.812 ( 0.467 0.467 -7.234) 7.264 4.210 ( -1.166 -1.166 -7.558) 7.736 4.483 ( 0.975 0.975 3.086) 3.380 4.768 ( 5.247 5.247 3.951) 8.407 5.027 ( 0.637 0.637 -1.935) 2.134 8.095 ( 5.908 5.908 3.509) 9.063 8.189 ( 10.412 10.412 -3.628) 15.166 9.296 ( -0.706 -0.706 1.852) 2.104 9.314 ( 3.550 3.550 -1.834) 5.345 9.380 ( 1.245 1.245 0.704) 1.896 9.590 ( -26.444 -26.444 0.020) 37.398 15.968 ( -7.629 -7.629 -4.111) 11.546 20.269 ( 0.153 0.153 2.568) 2.577 23.470 ( 2.261 2.261 0.128) 3.201 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( -6.218 -9.804 -0.000) 11.610 2.109 ( -10.558 5.458 0.000) 11.885 2.727 ( -1.908 6.753 0.000) 7.017 3.008 ( 2.269 1.333 -0.000) 2.632 3.190 ( -2.155 -3.901 -0.000) 4.456 3.432 ( -33.997 3.681 0.000) 34.196 3.468 ( 3.225 -2.113 -0.000) 3.855 3.917 ( 30.257 -3.876 -0.000) 30.504 4.223 ( 1.399 0.880 -0.000) 1.653 4.271 ( -11.848 2.600 0.000) 12.130 4.697 ( -20.960 -0.608 0.000) 20.969 5.247 ( -6.983 -2.004 0.000) 7.265 7.519 ( 17.735 -2.230 -0.000) 17.875 7.806 ( 19.131 3.225 -0.000) 19.401 8.837 ( 15.952 -1.168 -0.000) 15.995 9.353 ( 0.682 -0.568 -0.000) 0.888 9.562 ( -6.024 0.381 0.000) 6.036 11.265 ( -63.789 -0.246 0.000) 63.790 16.024 ( -3.421 -17.332 -0.000) 17.667 20.460 ( -5.222 11.701 0.000) 12.813 23.230 ( 12.148 0.851 -0.000) 12.178 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( -0.000 -0.000 11.141) 11.141 1.460 ( -0.000 -0.000 0.001) 0.001 1.526 ( -0.000 -0.000 -8.137) 8.137 2.741 ( -0.000 -0.000 3.482) 3.482 2.969 ( -0.000 -0.000 -7.535) 7.535 3.323 ( -0.000 -0.000 3.529) 3.529 3.459 ( -0.000 -0.000 9.762) 9.762 3.824 ( -0.000 -0.000 -7.256) 7.256 4.175 ( -0.000 -0.000 -9.211) 9.211 4.507 ( -0.000 -0.000 5.500) 5.500 4.884 ( 0.000 0.000 4.150) 4.150 5.039 ( -0.000 -0.000 -2.623) 2.623 8.219 ( -0.000 -0.000 3.669) 3.669 8.409 ( -0.000 -0.000 -4.417) 4.417 9.031 ( -0.000 -0.000 -0.000) 0.000 9.280 ( -0.000 -0.000 2.613) 2.613 9.383 ( -0.000 -0.000 -1.823) 1.823 9.388 ( -0.000 -0.000 0.762) 0.762 15.818 ( -0.000 -0.000 -0.550) 0.550 20.273 ( -0.000 -0.000 0.178) 0.178 23.513 ( -0.000 -0.000 -0.006) 0.006 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 2.351 -0.228 -0.000) 2.362 1.963 ( -23.946 15.164 0.000) 28.343 2.611 ( -31.240 10.838 0.000) 33.066 2.828 ( -4.299 3.643 0.000) 5.636 3.051 ( -0.021 0.934 0.000) 0.934 3.331 ( -0.945 2.011 0.000) 2.222 3.480 ( 0.943 -0.741 -0.000) 1.200 4.087 ( -13.237 6.686 0.000) 14.830 4.126 ( 8.626 -7.987 -0.000) 11.755 4.465 ( -5.605 1.127 0.000) 5.718 4.574 ( 18.848 6.928 -0.000) 20.081 4.998 ( -6.412 -10.867 -0.000) 12.618 7.752 ( 15.283 -8.151 -0.000) 17.321 8.128 ( 12.818 -3.353 -0.000) 13.249 9.066 ( 9.727 -1.830 -0.000) 9.897 9.302 ( 2.255 -5.513 -0.000) 5.956 9.441 ( -3.224 -2.156 0.000) 3.879 10.313 ( -47.184 18.741 0.000) 50.770 15.751 ( 0.379 -7.544 -0.000) 7.554 20.542 ( -8.289 10.349 0.000) 13.259 23.408 ( 5.791 -0.879 -0.000) 5.858 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( -2.178 -6.774 -6.681) 9.760 2.282 ( 28.101 -6.591 1.748) 28.917 2.648 ( -5.454 8.046 2.928) 10.151 2.862 ( 0.791 4.361 0.233) 4.439 2.914 ( 6.562 10.752 4.735) 13.457 3.259 ( 1.963 -4.275 -1.959) 5.096 3.369 ( 0.058 3.463 1.354) 3.719 4.100 ( -1.367 0.072 -4.500) 4.704 4.357 ( -1.416 -1.833 6.874) 7.254 4.874 ( -14.568 -5.381 -4.589) 16.193 5.654 ( -24.044 -3.066 -0.492) 24.243 5.775 ( -23.166 -0.232 -0.602) 23.175 6.743 ( 23.528 -7.565 -0.436) 24.718 7.080 ( 12.685 4.817 0.924) 13.600 8.124 ( 16.363 -0.906 -0.329) 16.392 9.251 ( 0.220 -10.991 -1.679) 11.120 9.681 ( -2.656 -6.012 0.897) 6.633 13.599 ( -45.249 -0.480 -0.493) 45.254 15.661 ( 9.553 -12.057 -12.166) 19.612 20.908 ( -4.000 16.081 7.929) 18.371 22.683 ( 12.276 0.483 0.916) 12.320 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( -2.017 2.848 -0.477) 3.523 2.564 ( 10.262 -7.004 6.754) 14.141 2.769 ( 9.594 0.037 -2.835) 10.004 2.983 ( 0.320 3.906 1.469) 4.185 3.174 ( 8.608 -0.054 2.020) 8.842 3.271 ( 11.585 -4.349 -2.908) 12.711 3.544 ( -4.784 18.565 0.892) 19.192 3.946 ( -8.480 -5.857 -2.277) 10.554 4.296 ( -2.206 0.109 6.327) 6.701 4.589 ( -10.369 6.086 -4.686) 12.904 5.176 ( -16.032 -7.419 -2.206) 17.803 5.266 ( -27.870 2.242 0.122) 27.961 6.939 ( 17.494 -10.553 -1.153) 20.463 7.451 ( 16.334 0.242 2.213) 16.485 8.461 ( 19.228 -1.925 -1.017) 19.350 8.992 ( 3.044 -16.855 -2.231) 17.272 9.465 ( -3.192 -9.307 0.676) 9.862 12.646 ( -52.442 7.768 -0.377) 53.015 15.646 ( 5.979 -6.041 -19.642) 21.402 21.098 ( -9.479 16.484 11.913) 22.438 22.950 ( 15.521 -3.074 1.057) 15.857 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.481 ( -3.066 3.066 3.464) 5.550 2.576 ( 4.742 -4.742 7.580) 10.121 2.860 ( 1.944 -1.944 -4.337) 5.135 2.983 ( 1.725 -1.725 0.548) 2.500 3.243 ( 4.487 -4.487 1.561) 6.534 3.521 ( 12.256 -12.256 -0.714) 17.347 3.616 ( -1.066 1.066 1.365) 2.033 3.789 ( -19.228 19.228 -7.991) 28.342 4.280 ( 0.004 -0.004 9.120) 9.120 4.712 ( 0.431 -0.431 -7.370) 7.395 4.771 ( -11.050 11.050 1.276) 15.679 4.979 ( -12.963 12.963 -0.118) 18.333 7.013 ( 14.706 -14.706 -1.596) 20.859 7.628 ( 8.097 -8.097 3.156) 11.878 8.673 ( 10.623 -10.623 -1.747) 15.124 8.830 ( 11.754 -11.754 -2.887) 16.872 9.301 ( 3.607 -3.607 0.955) 5.189 12.165 ( -31.293 31.293 0.356) 44.257 15.646 ( 3.888 -3.888 -22.294) 22.962 21.167 ( -14.197 14.197 12.950) 23.892 23.083 ( 10.027 -10.027 0.837) 14.205 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 3.163 -6.006 19.264) 20.425 1.522 ( 28.749 -11.338 8.530) 32.059 2.293 ( 6.174 -33.282 4.432) 34.139 2.788 ( 5.576 -1.654 -6.112) 8.437 2.940 ( 0.541 -4.399 -1.410) 4.651 3.132 ( 6.592 3.470 1.586) 7.616 3.401 ( -2.568 -12.573 1.580) 12.930 4.304 ( -2.874 10.074 2.675) 10.812 4.806 ( 0.556 -0.106 -5.413) 5.442 5.080 ( -8.936 30.875 -3.875) 32.375 5.532 ( -15.479 2.551 1.680) 15.777 5.855 ( -19.349 1.926 -2.647) 19.624 6.163 ( 14.713 -10.873 0.817) 18.313 7.225 ( 5.055 1.040 2.267) 5.637 7.912 ( 16.489 -10.530 -1.192) 19.601 8.228 ( 6.516 -19.542 -7.353) 21.873 9.047 ( 1.683 -11.013 -0.981) 11.184 13.666 ( -27.537 3.579 -0.148) 27.769 15.960 ( 18.852 -16.232 -64.007) 68.671 21.512 ( -3.755 7.953 26.250) 27.684 22.337 ( 6.778 -1.314 4.981) 8.514 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.560 ( -22.392 0.000 0.000) 22.392 1.662 ( -15.359 0.000 0.000) 15.359 2.832 ( 1.990 -0.000 -0.000) 1.990 2.860 ( 2.295 -0.000 -0.000) 2.295 2.872 ( 17.929 -0.000 -0.000) 17.929 3.134 ( -12.692 0.000 0.000) 12.692 3.524 ( 18.008 -0.000 -0.000) 18.008 3.785 ( -8.396 0.000 0.000) 8.396 4.541 ( 3.884 -0.000 -0.000) 3.884 5.070 ( -5.042 0.000 0.000) 5.042 6.047 ( -7.346 0.000 0.000) 7.346 6.113 ( 2.219 -0.000 -0.000) 2.219 6.123 ( -6.151 0.000 0.000) 6.151 7.003 ( 3.737 -0.000 -0.000) 3.737 7.932 ( -1.809 0.000 0.000) 1.809 8.956 ( -16.356 0.000 0.000) 16.356 9.582 ( -10.817 0.000 0.000) 10.817 14.073 ( -1.281 0.000 0.000) 1.281 17.158 ( 39.373 -0.000 -0.000) 39.373 20.134 ( -8.168 0.000 0.000) 8.168 22.421 ( -5.793 0.000 0.000) 5.793 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 17.774 -0.000 7.383) 19.246 1.319 ( 4.385 -0.000 21.879) 22.314 2.252 ( 36.642 -0.000 6.396) 37.196 2.721 ( 0.277 0.000 -5.003) 5.010 2.941 ( 4.799 0.000 -3.850) 6.152 3.061 ( -2.523 -0.000 2.713) 3.705 3.429 ( 12.154 -0.000 0.900) 12.187 4.336 ( -13.171 -0.000 2.847) 13.475 4.802 ( 0.516 0.000 -5.299) 5.324 5.163 ( -32.892 0.000 -2.997) 33.028 5.800 ( 5.208 -0.000 1.309) 5.370 5.882 ( 6.395 -0.000 1.758) 6.633 6.106 ( -0.895 0.000 -3.787) 3.891 7.167 ( -2.565 -0.000 1.548) 2.996 7.718 ( 10.027 -0.000 -0.805) 10.060 8.165 ( 22.583 0.000 -8.005) 23.960 9.033 ( 12.729 0.000 -1.157) 12.781 14.021 ( 1.209 -0.000 0.005) 1.209 15.690 ( 26.463 0.000 -66.930) 71.971 21.519 ( 2.696 -0.000 21.048) 21.220 22.293 ( -12.901 -0.000 9.663) 16.119 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 7.356 0.000 -7.656) 10.617 1.970 ( 6.508 -0.000 1.136) 6.606 2.725 ( 1.976 0.000 -0.984) 2.207 2.823 ( -19.629 -0.000 9.697) 21.893 2.858 ( -4.174 -0.000 0.415) 4.195 3.241 ( 4.795 0.000 -1.878) 5.149 3.370 ( -4.739 -0.000 2.074) 5.173 4.111 ( -0.876 0.000 -4.847) 4.925 4.370 ( 1.900 -0.000 6.747) 7.010 5.003 ( 8.958 0.000 -5.280) 10.398 6.022 ( 0.579 0.000 -0.771) 0.964 6.181 ( 4.379 -0.000 0.084) 4.379 6.232 ( 2.835 -0.000 -0.033) 2.836 6.963 ( -3.693 -0.000 0.423) 3.717 7.943 ( 1.054 0.000 -0.160) 1.066 9.249 ( 11.276 0.000 -1.695) 11.402 9.707 ( 6.237 -0.000 0.927) 6.306 14.094 ( 0.742 -0.000 0.011) 0.743 15.526 ( 13.619 0.000 -13.296) 19.033 20.948 ( -16.826 -0.000 8.229) 18.731 22.555 ( -0.340 -0.000 1.019) 1.074 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.430 ( 0.000 -5.426 0.000) 5.426 1.861 ( -0.000 -15.940 0.000) 15.940 2.485 ( 0.000 -36.476 0.000) 36.476 2.867 ( 0.000 -0.868 0.000) 0.868 2.869 ( -0.000 -6.053 -0.000) 6.053 3.460 ( 0.000 1.118 0.000) 1.118 3.531 ( 0.000 5.464 -0.000) 5.464 3.866 ( -0.000 -17.035 0.000) 17.035 4.139 ( 0.000 -2.793 0.000) 2.793 4.489 ( 0.000 24.092 0.000) 24.092 4.521 ( 0.000 -1.303 0.000) 1.303 5.143 ( 0.000 -6.910 0.000) 6.910 7.904 ( 0.000 17.781 0.000) 17.781 8.072 ( 0.000 12.185 -0.000) 12.185 9.110 ( 0.000 11.294 0.000) 11.294 9.393 ( 0.000 0.465 -0.000) 0.465 9.440 ( 0.000 -4.974 0.000) 4.974 10.131 ( 0.000 -51.711 0.000) 51.711 15.926 ( 0.000 -4.786 0.000) 4.786 20.369 ( 0.000 -4.482 0.000) 4.482 23.410 ( 0.000 6.510 0.000) 6.510 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.914 ( -6.011 15.749 0.000) 16.857 2.185 ( 23.803 10.650 -0.000) 26.077 2.368 ( -0.346 -25.323 -0.000) 25.325 2.827 ( 4.103 -2.219 -0.000) 4.665 2.852 ( 3.555 -1.366 -0.000) 3.809 3.298 ( 1.977 3.337 0.000) 3.879 3.383 ( 2.250 -2.965 -0.000) 3.722 3.939 ( 1.190 5.534 0.000) 5.661 4.474 ( -1.979 -1.419 0.000) 2.435 4.982 ( -17.986 -0.903 0.000) 18.009 5.653 ( -21.989 3.239 0.000) 22.226 5.811 ( -24.295 -1.586 0.000) 24.347 6.764 ( 26.642 7.874 -0.000) 27.781 7.028 ( 9.705 -3.544 -0.000) 10.331 8.140 ( 16.841 0.056 -0.000) 16.841 9.232 ( 0.638 10.261 0.000) 10.281 9.710 ( -3.138 5.362 0.000) 6.213 13.622 ( -44.506 -0.445 0.000) 44.508 16.511 ( 4.178 -32.058 -0.000) 32.329 20.334 ( -1.271 13.149 0.000) 13.210 22.630 ( 12.843 2.034 -0.000) 13.003 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.362 ( 1.651 -1.651 -6.771) 7.162 1.713 ( 17.585 -17.585 9.342) 26.566 2.031 ( 23.229 -23.229 -0.413) 32.853 2.834 ( 0.457 -0.457 -6.047) 6.082 2.861 ( 1.442 -1.442 4.965) 5.367 3.446 ( 0.940 -0.940 -2.825) 3.122 3.642 ( -0.449 0.449 10.260) 10.279 3.649 ( 2.316 -2.316 -11.067) 11.542 4.112 ( 1.907 -1.907 1.505) 3.088 4.505 ( -2.674 2.674 0.823) 3.870 4.850 ( -5.525 5.525 -4.237) 8.888 4.970 ( -0.187 0.187 4.091) 4.099 8.105 ( -9.785 9.785 4.843) 14.661 8.181 ( -6.045 6.045 -5.291) 10.054 9.268 ( -3.475 3.475 2.939) 5.726 9.334 ( -0.239 0.239 -1.896) 1.926 9.390 ( -0.968 0.968 -0.343) 1.412 9.591 ( 26.390 -26.390 -0.005) 37.322 15.878 ( 3.298 -3.298 4.903) 6.767 20.327 ( 2.753 -2.753 -3.223) 5.054 23.474 ( -2.089 2.089 -0.188) 2.960 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( -4.505 -17.533 -0.000) 18.102 2.284 ( -7.904 13.829 0.000) 15.928 2.725 ( 3.864 8.683 0.000) 9.504 2.943 ( 4.572 1.844 -0.000) 4.930 3.000 ( 21.333 -3.376 -0.000) 21.599 3.399 ( 3.166 -1.657 -0.000) 3.573 3.418 ( 13.559 -2.111 -0.000) 13.722 3.979 ( -9.471 1.550 0.000) 9.597 4.405 ( -3.819 0.007 0.000) 3.819 4.406 ( -27.063 -1.861 0.000) 27.127 5.234 ( -30.916 -0.308 0.000) 30.917 5.399 ( -9.439 -1.802 0.000) 9.610 7.201 ( 14.609 -2.729 -0.000) 14.862 7.386 ( 24.256 3.640 -0.000) 24.528 8.493 ( 19.132 -0.812 -0.000) 19.149 9.343 ( 0.391 -0.148 -0.000) 0.418 9.675 ( -5.312 -0.173 0.000) 5.315 12.518 ( -63.528 -0.654 0.000) 63.531 16.048 ( 1.521 -21.723 -0.000) 21.776 20.557 ( -4.603 14.903 0.000) 15.597 22.952 ( 15.893 1.285 -0.000) 15.945 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.110 -3.013 -0.000) 3.015 2.346 ( -15.187 15.392 0.000) 21.623 2.847 ( -1.760 5.667 0.000) 5.934 3.057 ( -0.337 4.749 0.000) 4.761 3.083 ( -5.538 -6.124 -0.000) 8.257 3.427 ( 3.523 -2.394 -0.000) 4.260 3.528 ( -22.829 4.434 0.000) 23.255 3.825 ( 22.446 -4.579 -0.000) 22.908 4.295 ( 6.029 6.168 0.000) 8.626 4.323 ( -7.741 2.778 0.000) 8.224 4.710 ( -22.018 2.108 0.000) 22.119 5.132 ( -7.504 -9.735 -0.000) 12.291 7.429 ( 17.395 -7.025 -0.000) 18.760 7.829 ( 17.903 -0.785 -0.000) 17.921 8.818 ( 15.644 -1.026 -0.000) 15.678 9.264 ( 1.602 -8.421 -0.000) 8.572 9.524 ( -4.966 -4.132 0.000) 6.460 11.359 ( -59.480 10.120 0.000) 60.335 15.744 ( 0.919 -11.746 -0.000) 11.781 20.709 ( -8.734 13.950 0.000) 16.459 23.243 ( 11.464 0.155 -0.000) 11.465 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.421 ( 0.171 -0.171 -0.000) 0.242 2.331 ( -19.200 19.200 0.000) 27.153 2.848 ( -11.031 11.031 0.000) 15.601 2.904 ( -3.872 3.872 0.000) 5.476 3.099 ( -5.063 5.063 0.000) 7.160 3.402 ( -6.846 6.846 0.000) 9.682 3.438 ( 3.502 -3.502 -0.000) 4.952 3.958 ( 9.886 -9.886 -0.000) 13.980 4.249 ( -9.089 9.089 0.000) 12.854 4.527 ( -6.672 6.672 0.000) 9.436 4.693 ( 4.992 -4.992 -0.000) 7.059 4.747 ( 3.544 -3.544 -0.000) 5.012 7.541 ( 13.441 -13.441 -0.000) 19.009 8.006 ( 9.099 -9.099 -0.000) 12.868 8.992 ( 6.886 -6.886 -0.000) 9.739 9.174 ( 7.045 -7.045 -0.000) 9.963 9.402 ( 1.008 -1.008 -0.000) 1.425 10.843 ( -35.615 35.615 0.000) 50.367 15.639 ( 4.475 -4.475 -0.000) 6.329 20.759 ( -11.888 11.888 0.000) 16.813 23.361 ( 4.518 -4.518 -0.000) 6.389 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -1.746 3.174 -0.657) 3.682 2.103 ( 27.796 -11.332 3.241) 30.192 2.692 ( 0.551 -0.547 -1.871) 2.026 2.961 ( 1.351 5.115 0.987) 5.382 3.065 ( 2.973 0.186 2.405) 3.828 3.141 ( 3.898 -7.445 -3.049) 8.940 3.613 ( -2.362 21.160 7.363) 22.528 4.053 ( -3.172 -4.861 -1.438) 5.980 4.335 ( -1.600 0.540 4.628) 4.926 4.762 ( -5.966 -5.416 -8.472) 11.692 5.589 ( -25.712 -3.176 0.101) 25.908 5.776 ( -22.471 0.313 -1.096) 22.500 6.576 ( 20.877 -9.532 -0.234) 22.951 7.164 ( 11.729 3.819 1.216) 12.395 8.097 ( 16.728 -2.054 -0.614) 16.865 8.953 ( 1.204 -19.134 -2.214) 19.299 9.517 ( -2.020 -10.705 0.504) 10.905 13.595 ( -42.400 0.125 -0.927) 42.410 15.472 ( 11.684 -8.093 -21.905) 26.112 21.247 ( -5.617 18.892 12.958) 23.588 22.660 ( 12.760 -3.663 1.372) 13.346 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -3.055 4.669 6.426) 8.510 2.388 ( 18.339 -10.102 8.513) 22.602 2.748 ( 8.156 -2.190 -5.860) 10.278 2.919 ( 3.503 -11.749 -2.151) 12.447 3.144 ( 5.815 -4.973 0.388) 7.661 3.224 ( 12.405 2.820 0.862) 12.751 3.666 ( -3.494 -12.506 2.536) 13.231 4.113 ( -9.668 26.129 -0.019) 27.860 4.318 ( -5.688 3.468 3.904) 7.722 4.676 ( -0.050 2.068 -8.445) 8.695 5.118 ( -20.631 2.997 0.195) 20.848 5.334 ( -22.882 5.116 0.082) 23.447 6.711 ( 16.340 -12.825 -0.830) 20.789 7.437 ( 11.264 -1.770 2.476) 11.668 8.390 ( 17.876 -6.161 -1.322) 18.954 8.642 ( 7.472 -18.507 -3.467) 20.257 9.271 ( 0.033 -10.032 0.438) 10.042 12.852 ( -38.945 13.781 0.061) 41.311 15.539 ( 7.975 -5.801 -26.284) 28.073 21.431 ( -12.611 17.687 14.612) 26.179 22.825 ( 16.027 -10.327 0.585) 19.075 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 11.429 -11.429 18.686) 24.707 1.233 ( 21.783 -21.783 9.113) 32.125 1.725 ( 16.141 -16.141 16.188) 27.985 2.760 ( 2.274 -2.274 -6.804) 7.526 2.853 ( 3.609 -3.609 -4.886) 7.066 3.188 ( 3.881 -3.881 3.228) 6.368 3.191 ( 2.580 -2.580 0.129) 3.651 4.503 ( -10.343 10.343 2.537) 14.845 4.812 ( -1.064 1.064 -3.673) 3.970 5.543 ( -11.026 11.026 -0.382) 15.598 5.687 ( -14.565 14.565 -2.132) 20.708 5.877 ( 3.018 -3.018 -0.784) 4.340 6.019 ( -1.287 1.287 -0.795) 1.986 7.227 ( 0.978 -0.978 2.154) 2.560 7.653 ( 14.884 -14.884 -0.918) 21.069 7.865 ( 17.111 -17.111 -11.514) 26.798 8.887 ( 5.299 -5.299 -1.433) 7.630 13.792 ( -10.529 10.529 0.265) 14.893 15.411 ( 39.344 -39.344 -60.104) 81.904 21.395 ( 13.974 -13.974 13.598) 23.988 22.573 ( -19.723 19.723 9.935) 29.610 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( -9.731 0.000 0.000) 9.731 1.976 ( -17.690 0.000 0.000) 17.690 2.371 ( 25.856 -0.000 -0.000) 25.856 2.800 ( 1.123 -0.000 -0.000) 1.123 2.813 ( 2.518 -0.000 -0.000) 2.518 3.282 ( -3.547 0.000 0.000) 3.547 3.362 ( 2.501 -0.000 -0.000) 2.501 3.925 ( -5.850 0.000 0.000) 5.850 4.493 ( 1.687 -0.000 -0.000) 1.687 5.139 ( -1.422 0.000 0.000) 1.422 6.072 ( 1.988 -0.000 -0.000) 1.988 6.172 ( -5.078 0.000 0.000) 5.078 6.217 ( -3.477 0.000 0.000) 3.477 6.938 ( 2.553 -0.000 -0.000) 2.553 7.953 ( -0.530 0.000 0.000) 0.530 9.226 ( -10.666 0.000 0.000) 10.666 9.741 ( -5.430 0.000 0.000) 5.430 14.093 ( -0.768 0.000 0.000) 0.768 16.445 ( 34.081 -0.000 -0.000) 34.081 20.347 ( -13.767 0.000 0.000) 13.767 22.495 ( -2.490 0.000 0.000) 2.490 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 13.980 -0.000 11.078) 17.837 1.101 ( 25.695 -0.000 16.225) 30.389 1.620 ( 18.703 -0.000 23.543) 30.068 2.716 ( 0.146 0.000 -5.585) 5.587 2.824 ( 7.407 0.000 -7.207) 10.335 3.098 ( -1.296 -0.000 3.056) 3.320 3.213 ( 9.560 -0.000 1.189) 9.634 4.624 ( -15.055 0.000 -0.333) 15.058 4.838 ( -7.408 0.000 -1.750) 7.612 5.694 ( -7.808 0.000 -0.379) 7.817 5.721 ( 2.842 -0.000 1.647) 3.285 5.865 ( -16.126 0.000 -1.549) 16.200 6.121 ( -0.530 0.000 -4.255) 4.288 7.205 ( -1.290 -0.000 1.665) 2.106 7.466 ( 15.178 -0.000 -0.566) 15.188 7.669 ( 29.997 0.000 -11.271) 32.044 8.838 ( 6.888 0.000 -1.767) 7.111 14.002 ( 0.683 -0.000 -0.008) 0.683 14.824 ( 60.638 0.000 -46.214) 76.241 21.226 ( 18.735 -0.000 11.448) 21.955 22.811 ( -31.560 -0.000 5.349) 32.010 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -3.159 0.000 -0.729) 3.242 1.788 ( 11.902 -0.000 2.326) 12.127 2.690 ( 1.646 0.000 -1.870) 2.491 2.947 ( -4.728 -0.000 0.756) 4.788 3.035 ( -1.562 -0.000 2.666) 3.090 3.105 ( 9.442 0.000 -2.956) 9.894 3.636 ( -21.235 -0.000 9.245) 23.160 4.082 ( 4.038 0.000 -0.578) 4.079 4.351 ( -1.318 -0.000 3.534) 3.772 4.817 ( 8.887 0.000 -9.273) 12.844 6.011 ( 1.014 0.000 -0.848) 1.322 6.078 ( 5.401 -0.000 -0.336) 5.411 6.152 ( 5.300 -0.000 0.292) 5.308 7.046 ( -4.514 -0.000 0.709) 4.569 7.911 ( 2.361 0.000 -0.345) 2.386 8.942 ( 19.810 0.000 -2.210) 19.933 9.537 ( 11.136 -0.000 0.460) 11.145 14.074 ( 1.278 -0.000 0.016) 1.278 15.305 ( 9.900 0.000 -23.960) 25.925 21.303 ( -19.848 -0.000 13.296) 23.890 22.525 ( 4.157 -0.000 1.544) 4.434 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 0.000 -2.949 -0.000) 2.949 1.516 ( 0.000 -17.382 0.000) 17.382 1.788 ( 0.000 -30.527 0.000) 30.527 2.833 ( 0.000 -0.168 0.000) 0.168 2.845 ( -0.000 -1.035 -0.000) 1.035 3.424 ( -0.000 -4.513 0.000) 4.513 3.619 ( 0.000 3.385 -0.000) 3.385 3.669 ( 0.000 -3.155 0.000) 3.155 4.093 ( 0.000 -1.788 0.000) 1.788 4.537 ( 0.000 1.798 0.000) 1.798 4.847 ( 0.000 12.667 0.000) 12.667 5.024 ( 0.000 -5.013 -0.000) 5.013 8.194 ( -0.000 11.330 0.000) 11.330 8.250 ( 0.000 6.176 -0.000) 6.176 9.277 ( 0.000 5.928 -0.000) 5.928 9.323 ( 0.000 -26.398 0.000) 26.398 9.369 ( 0.000 -6.192 0.000) 6.192 9.399 ( 0.000 0.080 0.000) 0.080 15.844 ( 0.000 -3.233 0.000) 3.233 20.300 ( 0.000 -2.557 0.000) 2.557 23.492 ( 0.000 2.374 0.000) 2.374 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -2.449 -21.313 -0.000) 21.453 2.327 ( 27.502 3.306 -0.000) 27.700 2.423 ( -6.410 18.792 0.000) 19.855 2.806 ( 0.943 0.668 -0.000) 1.155 2.837 ( 5.833 0.644 -0.000) 5.868 3.310 ( 1.828 -1.737 -0.000) 2.522 3.356 ( 1.323 -0.436 -0.000) 1.393 4.018 ( 0.426 2.733 0.000) 2.766 4.454 ( -1.487 -0.809 0.000) 1.693 4.935 ( -19.490 -4.154 0.000) 19.928 5.683 ( -22.388 -0.288 0.000) 22.390 5.785 ( -23.650 -1.086 0.000) 23.675 6.843 ( 28.705 -1.715 -0.000) 28.756 7.001 ( 8.920 2.621 -0.000) 9.297 8.135 ( 16.297 -0.496 -0.000) 16.305 9.338 ( 0.102 0.164 0.000) 0.193 9.758 ( -3.079 -0.507 0.000) 3.121 13.610 ( -45.837 -0.784 0.000) 45.844 15.956 ( 7.408 -25.087 -0.000) 26.158 20.630 ( -2.694 17.113 0.000) 17.323 22.664 ( 12.306 1.700 -0.000) 12.423 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -1.462 -4.805 -0.000) 5.022 2.560 ( -7.674 10.987 0.000) 13.402 2.858 ( 2.743 0.906 -0.000) 2.888 2.913 ( 22.713 -1.422 -0.000) 22.758 3.042 ( 2.370 9.820 0.000) 10.102 3.345 ( 12.837 -5.110 -0.000) 13.816 3.379 ( 0.906 0.237 -0.000) 0.937 3.985 ( -9.410 -1.241 0.000) 9.492 4.409 ( -2.572 0.414 0.000) 2.605 4.420 ( -20.856 2.884 0.000) 21.054 5.238 ( -29.738 0.838 0.000) 29.750 5.306 ( -11.593 -7.395 0.000) 13.751 7.100 ( 16.639 -7.297 -0.000) 18.169 7.447 ( 20.988 2.307 -0.000) 21.114 8.477 ( 19.040 -0.918 -0.000) 19.062 9.241 ( 0.811 -10.208 -0.000) 10.240 9.620 ( -4.593 -5.420 -0.000) 7.104 12.539 ( -60.443 3.010 0.000) 60.518 15.694 ( 4.816 -14.996 -0.000) 15.751 20.868 ( -7.406 17.081 0.000) 18.618 22.975 ( 15.469 0.797 -0.000) 15.489 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( -0.895 3.694 0.000) 3.801 2.595 ( -7.477 8.246 0.000) 11.131 2.919 ( 2.368 -1.301 -0.000) 2.702 2.987 ( -2.422 -1.352 0.000) 2.773 3.249 ( -6.080 14.558 0.000) 15.777 3.377 ( -1.110 -0.910 0.000) 1.435 3.570 ( 2.518 0.246 -0.000) 2.530 3.745 ( 2.455 -4.799 -0.000) 5.391 4.375 ( -3.725 2.542 0.000) 4.510 4.457 ( 6.884 10.409 0.000) 12.480 4.790 ( -20.574 6.568 0.000) 21.597 4.894 ( -10.133 -13.539 -0.000) 16.911 7.249 ( 16.250 -11.439 -0.000) 19.873 7.780 ( 14.171 -4.301 -0.000) 14.809 8.782 ( 14.559 -3.345 -0.000) 14.938 9.050 ( 5.488 -12.917 -0.000) 14.034 9.417 ( -2.299 -6.342 -0.000) 6.745 11.660 ( -47.880 21.016 0.000) 52.289 15.561 ( 4.073 -7.539 -0.000) 8.569 20.993 ( -12.023 15.203 0.000) 19.383 23.217 ( 10.530 -3.357 -0.000) 11.053 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -2.056 5.235 8.616) 10.289 1.866 ( 29.318 -12.520 4.245) 32.161 2.662 ( 1.061 -3.308 -2.029) 4.023 2.857 ( 3.149 -16.792 -4.237) 17.602 3.038 ( 3.902 -4.327 0.938) 5.901 3.078 ( 4.444 4.204 0.581) 6.145 3.727 ( -2.426 -13.033 4.239) 13.918 4.187 ( -1.026 16.286 9.354) 18.809 4.460 ( -6.224 17.685 -3.678) 19.106 4.691 ( -0.901 -1.671 -9.668) 9.852 5.546 ( -23.046 -1.009 0.765) 23.080 5.787 ( -21.206 0.854 -1.512) 21.277 6.380 ( 18.138 -10.572 0.070) 20.995 7.226 ( 9.277 2.590 1.441) 9.739 8.034 ( 16.913 -4.829 -0.849) 17.610 8.541 ( 3.145 -22.721 -3.686) 23.232 9.281 ( -0.709 -13.247 0.075) 13.266 13.609 ( -36.593 1.482 -0.930) 36.635 15.319 ( 14.531 -8.777 -28.398) 33.085 21.631 ( -7.513 20.285 15.573) 26.654 22.519 ( 13.602 -11.008 0.222) 17.500 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( -3.499 3.499 12.625) 13.560 2.159 ( 16.624 -16.624 8.578) 25.025 2.537 ( 20.052 -20.052 -3.295) 28.548 2.729 ( 3.042 -3.042 -7.610) 8.742 3.028 ( 6.145 -6.145 1.202) 8.774 3.275 ( 1.410 -1.410 1.963) 2.798 3.436 ( 6.187 -6.187 1.474) 8.874 4.327 ( -3.043 3.043 7.250) 8.432 4.685 ( -23.909 23.909 -3.765) 34.022 4.685 ( 0.193 -0.193 -8.795) 8.799 5.279 ( -12.349 12.349 0.885) 17.486 5.492 ( -12.348 12.348 -0.451) 17.468 6.450 ( 14.044 -14.044 -0.213) 19.862 7.376 ( 4.695 -4.695 2.374) 7.051 8.199 ( 13.779 -13.779 -1.283) 19.529 8.312 ( 14.752 -14.752 -4.972) 21.447 9.109 ( 6.159 -6.159 -0.012) 8.711 13.188 ( -21.236 21.236 0.453) 30.036 15.386 ( 11.062 -11.062 -29.913) 33.756 21.759 ( -15.052 15.052 16.532) 26.952 22.560 ( 15.774 -15.774 -1.675) 22.370 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 22.320 -0.000 -0.000) 22.320 2.023 ( -1.907 0.000 0.000) 1.907 2.500 ( -22.833 0.000 0.000) 22.833 2.764 ( 2.552 -0.000 -0.000) 2.552 2.802 ( -1.614 0.000 0.000) 1.614 3.295 ( 1.787 -0.000 -0.000) 1.787 3.344 ( -0.143 0.000 0.000) 0.143 4.012 ( -3.231 0.000 0.000) 3.231 4.468 ( 1.012 -0.000 -0.000) 1.012 5.106 ( 5.164 -0.000 -0.000) 5.164 6.038 ( 1.506 -0.000 -0.000) 1.506 6.226 ( -0.214 0.000 0.000) 0.214 6.254 ( -0.363 0.000 0.000) 0.363 6.919 ( -0.816 0.000 0.000) 0.816 7.955 ( 0.286 -0.000 -0.000) 0.286 9.337 ( -0.275 0.000 0.000) 0.275 9.788 ( 0.621 -0.000 -0.000) 0.621 14.101 ( -0.021 0.000 0.000) 0.021 15.851 ( 27.203 -0.000 -0.000) 27.203 20.656 ( -17.908 0.000 0.000) 17.908 22.535 ( -1.878 0.000 0.000) 1.878 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -0.000 -0.000 14.015) 14.015 0.631 ( -0.000 -0.000 14.015) 14.015 1.503 ( -0.000 -0.000 34.268) 34.268 2.715 ( 0.000 0.000 -5.783) 5.783 2.715 ( 0.000 0.000 -5.783) 5.783 3.111 ( -0.000 -0.000 3.172) 3.172 3.111 ( -0.000 -0.000 3.172) 3.172 4.736 ( 0.000 0.000 -5.546) 5.546 5.094 ( 0.000 0.000 -8.626) 8.626 5.693 ( -0.000 -0.000 1.766) 1.766 5.693 ( -0.000 -0.000 1.766) 1.766 6.126 ( 0.000 0.000 -4.411) 4.411 6.126 ( 0.000 0.000 -4.411) 4.411 7.217 ( -0.000 -0.000 1.704) 1.704 7.217 ( -0.000 -0.000 1.704) 1.704 7.266 ( 0.000 0.000 -0.061) 0.061 8.772 ( 0.000 0.000 -2.387) 2.387 13.995 ( 0.000 0.000 -0.013) 0.013 13.995 ( 0.000 0.000 -0.013) 0.013 21.018 ( -0.000 -0.000 11.021) 11.021 23.183 ( 0.000 0.000 -8.661) 8.661 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 14.987 -0.000 3.625) 15.419 1.616 ( -5.832 -0.000 9.420) 11.079 2.662 ( 1.304 0.000 -2.679) 2.980 2.817 ( 20.318 0.000 -3.080) 20.550 3.004 ( 4.605 -0.000 -0.153) 4.607 3.033 ( -4.043 -0.000 1.117) 4.195 3.752 ( 12.677 -0.000 4.952) 13.610 4.196 ( -14.396 -0.000 10.603) 17.879 4.521 ( -20.530 0.000 -4.423) 21.001 4.701 ( 2.773 0.000 -10.053) 10.428 5.935 ( 5.874 -0.000 1.243) 6.004 6.033 ( 0.099 0.000 -2.744) 2.745 6.035 ( 6.588 -0.000 0.693) 6.624 7.129 ( -3.881 -0.000 0.893) 3.982 7.844 ( 4.930 0.000 -0.518) 4.957 8.512 ( 23.993 0.000 -3.741) 24.283 9.289 ( 14.155 -0.000 -0.035) 14.155 14.047 ( 1.446 -0.000 0.013) 1.446 15.108 ( 11.717 0.000 -30.605) 32.771 21.705 ( -20.641 -0.000 15.986) 26.108 22.375 ( 10.796 -0.000 0.014) 10.796 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -0.000 -0.000 -13.100) 13.100 1.319 ( 0.000 0.000 13.100) 13.100 1.460 ( -0.000 -0.000 0.000) 0.000 2.834 ( 0.000 0.000 -6.363) 6.363 2.834 ( 0.000 0.000 6.363) 6.363 3.368 ( -0.000 -0.000 0.000) 0.000 3.653 ( -0.000 -0.000 -10.333) 10.333 3.653 ( 0.000 0.000 10.333) 10.333 4.075 ( 0.000 0.000 0.000) 0.000 4.560 ( -0.000 -0.000 0.000) 0.000 4.970 ( -0.000 -0.000 -4.521) 4.521 4.970 ( -0.000 -0.000 4.521) 4.521 8.310 ( 0.000 0.000 -5.601) 5.601 8.310 ( 0.000 0.000 5.601) 5.601 9.031 ( -0.000 -0.000 0.000) 0.000 9.337 ( 0.000 0.000 -3.019) 3.019 9.337 ( 0.000 0.000 3.019) 3.019 9.398 ( -0.000 -0.000 0.000) 0.000 15.812 ( -0.000 -0.000 0.000) 0.000 20.275 ( 0.000 0.000 0.000) 0.000 23.513 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( -1.367 -5.580 -0.000) 5.745 2.300 ( 29.284 -5.669 -0.000) 29.828 2.670 ( -4.139 3.553 0.000) 5.455 2.864 ( 0.178 4.884 0.000) 4.887 2.972 ( 4.088 13.435 0.000) 14.043 3.239 ( 1.994 -5.516 -0.000) 5.865 3.385 ( -0.924 5.799 0.000) 5.872 4.046 ( -0.650 -0.068 0.000) 0.654 4.443 ( -1.084 -0.277 0.000) 1.118 4.815 ( -13.981 -8.240 0.000) 16.229 5.649 ( -24.888 -2.856 0.000) 25.051 5.769 ( -22.863 -0.498 0.000) 22.868 6.739 ( 23.030 -7.499 -0.000) 24.220 7.089 ( 13.206 4.999 -0.000) 14.120 8.121 ( 16.222 -1.054 -0.000) 16.257 9.231 ( 0.252 -11.093 -0.000) 11.096 9.692 ( -2.705 -6.195 -0.000) 6.760 13.594 ( -45.356 -0.782 0.000) 45.363 15.545 ( 10.259 -17.600 -0.000) 20.372 20.984 ( -4.287 19.311 0.000) 19.781 22.692 ( 12.181 0.875 -0.000) 12.212 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( -1.878 6.186 0.000) 6.465 2.666 ( -1.209 1.426 0.000) 1.869 2.707 ( 22.849 -10.389 -0.000) 25.100 2.998 ( 0.822 3.305 0.000) 3.406 3.200 ( 5.526 0.868 -0.000) 5.594 3.235 ( 14.915 -5.245 -0.000) 15.811 3.556 ( -10.683 22.080 0.000) 24.528 3.910 ( -7.295 -7.135 0.000) 10.204 4.422 ( -1.609 0.955 0.000) 1.872 4.490 ( -7.918 3.402 0.000) 8.618 5.153 ( -17.783 -6.667 0.000) 18.991 5.268 ( -27.196 2.329 0.000) 27.296 6.927 ( 17.035 -10.455 -0.000) 19.987 7.473 ( 16.850 0.422 -0.000) 16.855 8.451 ( 19.004 -2.127 -0.000) 19.123 8.967 ( 3.064 -17.320 -0.000) 17.589 9.473 ( -3.088 -9.418 -0.000) 9.912 12.642 ( -52.048 7.866 0.000) 52.639 15.458 ( 7.228 -9.858 -0.000) 12.224 21.211 ( -10.150 18.223 0.000) 20.859 22.960 ( 15.379 -3.067 -0.000) 15.682 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( -4.788 4.788 0.000) 6.771 2.670 ( -0.833 0.833 0.000) 1.179 2.801 ( 9.077 -9.077 -0.000) 12.837 2.988 ( 1.901 -1.901 -0.000) 2.688 3.259 ( 5.336 -5.336 -0.000) 7.546 3.512 ( 11.576 -11.576 -0.000) 16.371 3.637 ( 0.961 -0.961 -0.000) 1.359 3.700 ( -23.320 23.320 0.000) 32.980 4.417 ( -1.732 1.732 0.000) 2.449 4.592 ( 3.635 -3.635 -0.000) 5.141 4.783 ( -10.918 10.918 0.000) 15.440 4.983 ( -13.921 13.921 0.000) 19.688 6.997 ( 14.406 -14.406 -0.000) 20.374 7.660 ( 8.271 -8.271 -0.000) 11.696 8.655 ( 10.505 -10.505 -0.000) 14.856 8.799 ( 12.151 -12.151 -0.000) 17.184 9.312 ( 3.804 -3.804 -0.000) 5.379 12.168 ( -31.363 31.363 0.000) 44.354 15.433 ( 6.324 -6.324 -0.000) 8.943 21.289 ( -15.232 15.232 0.000) 21.541 23.091 ( 10.116 -10.116 -0.000) 14.306 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 23.324 -9.407 9.699) 26.955 1.715 ( 7.396 -0.292 12.459) 14.492 2.318 ( 3.546 -30.195 -1.892) 30.461 2.675 ( 2.807 -2.079 -5.392) 6.425 2.925 ( 4.023 -6.867 -0.057) 7.959 3.162 ( 6.047 3.867 1.371) 7.308 3.442 ( -2.387 -13.844 2.222) 14.223 4.382 ( -2.405 7.883 5.822) 10.091 4.683 ( -0.038 1.225 -7.606) 7.704 5.011 ( -9.806 31.952 -3.129) 33.569 5.557 ( -15.702 2.288 0.894) 15.893 5.811 ( -18.016 1.745 -1.841) 18.194 6.174 ( 14.369 -10.530 0.383) 17.819 7.263 ( 6.147 1.165 1.609) 6.460 7.891 ( 15.984 -10.462 -0.926) 19.126 8.097 ( 7.218 -22.717 -5.695) 24.507 9.033 ( 2.057 -11.551 -0.489) 11.743 13.661 ( -26.407 4.337 -0.346) 26.763 15.088 ( 19.345 -16.171 -29.605) 38.887 21.911 ( 2.070 -0.915 17.556) 17.701 22.345 ( 2.350 2.847 -4.189) 5.583 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 5.734 -0.000 -0.000) 5.734 1.982 ( 5.905 -0.000 -0.000) 5.905 2.716 ( 2.404 -0.000 -0.000) 2.404 2.862 ( -4.301 0.000 0.000) 4.301 2.923 ( -17.526 0.000 0.000) 17.526 3.222 ( 5.693 -0.000 -0.000) 5.693 3.396 ( -8.128 0.000 0.000) 8.128 4.050 ( -0.617 0.000 0.000) 0.617 4.453 ( 0.458 -0.000 -0.000) 0.458 4.939 ( 11.772 -0.000 -0.000) 11.772 6.014 ( 0.912 -0.000 -0.000) 0.912 6.182 ( 4.350 -0.000 -0.000) 4.350 6.231 ( 2.683 -0.000 -0.000) 2.683 6.968 ( -3.871 0.000 0.000) 3.871 7.942 ( 1.144 -0.000 -0.000) 1.144 9.229 ( 11.355 -0.000 -0.000) 11.355 9.719 ( 6.458 -0.000 -0.000) 6.458 14.094 ( 0.738 -0.000 -0.000) 0.738 15.398 ( 19.735 -0.000 -0.000) 19.735 21.026 ( -20.133 0.000 0.000) 20.133 22.565 ( -0.782 0.000 0.000) 0.782 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 15.404 -0.000 5.186) 16.254 1.704 ( -1.075 -0.000 18.266) 18.298 2.298 ( 31.055 -0.000 -2.343) 31.143 2.640 ( 0.908 0.000 -3.288) 3.411 2.885 ( 7.490 0.000 -1.475) 7.634 3.100 ( -2.856 -0.000 1.400) 3.181 3.468 ( 13.983 -0.000 2.439) 14.194 4.407 ( -10.116 -0.000 5.155) 11.354 4.684 ( -1.633 0.000 -7.042) 7.229 5.100 ( -33.457 0.000 -3.246) 33.614 5.828 ( 4.827 -0.000 1.563) 5.074 5.908 ( 6.213 -0.000 0.953) 6.286 6.037 ( -0.356 0.000 -3.239) 3.258 7.193 ( -2.691 -0.000 1.014) 2.875 7.704 ( 9.985 -0.000 -0.591) 10.002 8.030 ( 25.807 0.000 -5.698) 26.428 9.015 ( 13.335 -0.000 -0.674) 13.352 14.021 ( 1.222 -0.000 0.004) 1.222 14.800 ( 21.184 0.000 -29.525) 36.339 21.838 ( 15.352 -0.000 13.677) 20.561 22.365 ( -18.597 0.000 -1.086) 18.628 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -1.712 7.649 0.000) 7.839 2.136 ( 29.203 -10.666 -0.000) 31.090 2.673 ( 0.060 -1.266 -0.000) 1.267 2.970 ( 1.533 5.429 0.000) 5.641 3.093 ( 2.834 -9.809 -0.000) 10.211 3.104 ( 3.856 -0.334 -0.000) 3.870 3.714 ( -5.479 26.882 0.000) 27.434 3.994 ( -2.309 -6.252 -0.000) 6.664 4.445 ( -0.776 0.571 0.000) 0.964 4.634 ( -5.346 -9.244 -0.000) 10.679 5.590 ( -26.324 -2.778 0.000) 26.470 5.766 ( -21.900 0.086 0.000) 21.900 6.574 ( 20.442 -9.403 -0.000) 22.501 7.176 ( 12.197 3.945 -0.000) 12.819 8.091 ( 16.513 -2.195 -0.000) 16.658 8.927 ( 1.216 -19.626 -0.000) 19.664 9.524 ( -1.990 -10.938 -0.000) 11.118 13.584 ( -42.433 -0.055 0.000) 42.433 15.264 ( 12.739 -12.016 -0.000) 17.512 21.370 ( -5.937 20.576 0.000) 21.415 22.673 ( 12.620 -3.731 -0.000) 13.160 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( -4.468 8.242 0.000) 9.376 2.499 ( 24.942 -10.845 -0.000) 27.198 2.664 ( 0.943 -0.983 -0.000) 1.362 2.896 ( 6.113 -14.744 -0.000) 15.961 3.146 ( 5.979 -4.786 -0.000) 7.658 3.231 ( 11.844 4.349 -0.000) 12.617 3.695 ( -4.555 -14.479 -0.000) 15.179 4.093 ( -15.924 30.360 0.000) 34.282 4.445 ( -1.401 1.426 0.000) 1.999 4.523 ( 1.452 0.190 -0.000) 1.464 5.120 ( -20.901 4.074 0.000) 21.295 5.336 ( -22.067 5.019 0.000) 22.630 6.703 ( 15.862 -12.584 -0.000) 20.248 7.462 ( 11.773 -1.693 -0.000) 11.894 8.376 ( 17.626 -6.249 -0.000) 18.701 8.605 ( 7.665 -19.264 -0.000) 20.733 9.276 ( 0.276 -10.225 -0.000) 10.229 12.852 ( -38.495 14.092 0.000) 40.993 15.290 ( 9.255 -8.296 -0.000) 12.428 21.569 ( -13.241 18.685 0.000) 22.901 22.829 ( 16.292 -11.039 -0.000) 19.679 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 21.187 -21.187 6.694) 30.701 1.439 ( 19.561 -19.561 11.866) 30.101 1.968 ( 0.735 -0.735 8.093) 8.160 2.647 ( 1.310 -1.310 -4.768) 5.116 2.790 ( 6.270 -6.270 -1.271) 8.957 3.214 ( 2.106 -2.106 1.521) 3.344 3.233 ( 3.869 -3.869 1.638) 5.711 4.528 ( -6.332 6.332 1.103) 9.022 4.728 ( -3.446 3.446 -4.999) 6.981 5.535 ( -17.010 17.010 -0.421) 24.060 5.653 ( -8.850 8.850 -1.321) 12.585 5.865 ( -3.387 3.387 -0.463) 4.812 5.995 ( 5.873 -5.873 -1.418) 8.426 7.264 ( 1.370 -1.370 1.584) 2.502 7.636 ( 14.497 -14.497 -0.753) 20.515 7.698 ( 16.803 -16.803 -5.996) 24.508 8.862 ( 5.850 -5.850 -1.094) 8.345 13.797 ( -10.327 10.327 0.187) 14.606 14.681 ( 24.855 -24.855 -22.033) 41.484 21.627 ( 17.753 -17.753 10.389) 27.171 22.624 ( -16.324 16.324 -1.769) 23.153 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( -8.183 0.000 0.000) 8.183 1.812 ( 11.265 -0.000 -0.000) 11.265 2.672 ( 2.099 -0.000 -0.000) 2.099 2.954 ( -4.911 0.000 0.000) 4.911 3.065 ( 0.505 -0.000 -0.000) 0.505 3.069 ( 10.599 -0.000 -0.000) 10.599 3.767 ( -27.924 0.000 0.000) 27.924 4.016 ( 5.260 -0.000 -0.000) 5.260 4.452 ( -0.520 0.000 0.000) 0.520 4.685 ( 12.807 -0.000 -0.000) 12.807 6.002 ( 0.356 -0.000 -0.000) 0.356 6.075 ( 6.261 -0.000 -0.000) 6.261 6.155 ( 5.104 -0.000 -0.000) 5.104 7.053 ( -4.627 0.000 0.000) 4.627 7.908 ( 2.458 -0.000 -0.000) 2.458 8.916 ( 20.309 -0.000 -0.000) 20.309 9.544 ( 11.410 -0.000 -0.000) 11.410 14.074 ( 1.278 -0.000 -0.000) 1.278 15.076 ( 14.181 -0.000 -0.000) 14.181 21.429 ( -21.504 0.000 0.000) 21.504 22.540 ( 4.246 -0.000 -0.000) 4.246 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 11.093 -0.000 7.062) 13.150 1.346 ( 36.957 -0.000 9.720) 38.214 1.991 ( -1.122 -0.000 13.818) 13.864 2.627 ( 0.466 0.000 -3.659) 3.689 2.724 ( 8.448 0.000 -2.798) 8.899 3.142 ( -1.467 -0.000 1.577) 2.154 3.245 ( 8.684 -0.000 1.620) 8.833 4.590 ( -6.494 0.000 -1.894) 6.764 4.779 ( -9.475 0.000 -3.939) 10.261 5.689 ( -19.979 0.000 -0.158) 19.980 5.755 ( 2.634 -0.000 1.787) 3.183 5.828 ( -3.160 0.000 -2.009) 3.744 6.044 ( -0.260 0.000 -3.542) 3.552 7.232 ( -1.353 -0.000 1.083) 1.733 7.456 ( 14.831 -0.000 -0.423) 14.837 7.530 ( 24.277 0.000 -4.163) 24.631 8.806 ( 7.613 0.000 -1.359) 7.733 14.002 ( 0.692 -0.000 -0.006) 0.692 14.307 ( 26.683 0.000 -14.312) 30.279 21.432 ( 20.007 -0.000 9.371) 22.093 22.801 ( -20.631 0.000 -3.506) 20.927 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -3.109 10.455 0.000) 10.907 1.908 ( 30.534 -12.413 -0.000) 32.961 2.645 ( 0.887 -1.522 -0.000) 1.762 2.806 ( 2.963 -19.936 -0.000) 20.155 3.044 ( 4.137 -4.930 -0.000) 6.436 3.085 ( 4.404 5.170 0.000) 6.791 3.775 ( -3.257 -15.664 -0.000) 15.999 4.299 ( -5.764 30.198 0.000) 30.743 4.478 ( -1.939 4.854 0.000) 5.227 4.520 ( -0.513 -1.796 -0.000) 1.868 5.554 ( -23.260 -0.779 0.000) 23.273 5.773 ( -20.496 0.661 0.000) 20.507 6.381 ( 17.765 -10.394 -0.000) 20.583 7.240 ( 9.766 2.692 -0.000) 10.131 8.026 ( 16.658 -4.922 -0.000) 17.370 8.502 ( 3.203 -23.646 -0.000) 23.862 9.283 ( -0.598 -13.542 -0.000) 13.556 13.598 ( -36.264 1.632 0.000) 36.301 15.053 ( 15.274 -10.678 -0.000) 18.637 21.780 ( -8.073 21.930 0.000) 23.369 22.516 ( 14.017 -13.072 -0.000) 19.167 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( -7.055 7.055 0.000) 9.978 2.258 ( 18.443 -18.443 -0.000) 26.083 2.495 ( 21.520 -21.520 -0.000) 30.433 2.640 ( 1.303 -1.303 -0.000) 1.842 3.038 ( 6.074 -6.074 -0.000) 8.589 3.296 ( 1.478 -1.478 -0.000) 2.090 3.450 ( 6.117 -6.117 -0.000) 8.651 4.472 ( -1.532 1.532 0.000) 2.166 4.528 ( -0.808 0.808 0.000) 1.143 4.648 ( -24.498 24.498 0.000) 34.645 5.288 ( -12.258 12.258 0.000) 17.336 5.488 ( -11.701 11.701 0.000) 16.548 6.448 ( 13.660 -13.660 -0.000) 19.318 7.400 ( 4.916 -4.916 -0.000) 6.952 8.186 ( 13.653 -13.653 -0.000) 19.309 8.261 ( 15.360 -15.360 -0.000) 21.723 9.109 ( 6.454 -6.454 -0.000) 9.127 13.193 ( -21.207 21.207 0.000) 29.991 15.106 ( 11.620 -11.620 -0.000) 16.433 21.922 ( -17.402 17.402 0.000) 24.610 22.533 ( 18.821 -18.821 -0.000) 26.618 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 14.273 -0.000 -0.000) 14.273 1.713 ( -11.285 0.000 0.000) 11.285 2.635 ( 1.672 -0.000 -0.000) 1.672 2.778 ( 20.769 -0.000 -0.000) 20.769 3.002 ( 5.148 -0.000 -0.000) 5.148 3.043 ( -4.204 0.000 0.000) 4.204 3.808 ( 15.621 -0.000 -0.000) 15.621 4.348 ( -25.889 0.000 0.000) 25.889 4.502 ( -9.782 0.000 0.000) 9.782 4.527 ( 2.496 -0.000 -0.000) 2.496 5.953 ( 6.130 -0.000 -0.000) 6.130 6.000 ( -0.037 0.000 0.000) 0.037 6.042 ( 6.382 -0.000 -0.000) 6.382 7.137 ( -3.955 0.000 0.000) 3.955 7.839 ( 5.004 -0.000 -0.000) 5.004 8.472 ( 24.942 -0.000 -0.000) 24.942 9.290 ( 14.493 -0.000 -0.000) 14.493 14.047 ( 1.449 -0.000 -0.000) 1.449 14.820 ( 13.239 -0.000 -0.000) 13.239 21.861 ( -23.362 0.000 0.000) 23.362 22.367 ( 14.230 -0.000 -0.000) 14.230 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( -0.000 -0.000 8.184) 8.184 0.843 ( -0.000 -0.000 8.184) 8.184 2.033 ( -0.000 -0.000 20.999) 20.999 2.622 ( 0.000 0.000 -3.784) 3.784 2.622 ( 0.000 0.000 -3.784) 3.784 3.156 ( -0.000 -0.000 1.637) 1.637 3.156 ( -0.000 -0.000 1.637) 1.637 4.643 ( 0.000 0.000 -3.855) 3.855 4.930 ( 0.000 0.000 -7.718) 7.718 5.729 ( -0.000 -0.000 1.871) 1.871 5.729 ( -0.000 -0.000 1.871) 1.871 6.046 ( 0.000 0.000 -3.647) 3.647 6.046 ( 0.000 0.000 -3.647) 3.647 7.245 ( -0.000 -0.000 1.107) 1.107 7.245 ( -0.000 -0.000 1.107) 1.107 7.265 ( 0.000 0.000 -0.043) 0.043 8.732 ( 0.000 0.000 -1.659) 1.659 13.995 ( 0.000 0.000 -0.009) 0.009 13.995 ( 0.000 0.000 -0.009) 0.009 21.218 ( -0.000 -0.000 9.090) 9.090 23.022 ( 0.000 0.000 -7.442) 7.442 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 33.686 -11.286 -0.000) 35.526 1.871 ( -4.765 9.146 0.000) 10.313 2.274 ( 5.122 -34.997 -0.000) 35.370 2.618 ( 0.949 -1.206 -0.000) 1.534 2.928 ( 4.777 -6.960 -0.000) 8.442 3.175 ( 6.188 4.044 -0.000) 7.392 3.466 ( -2.721 -14.595 -0.000) 14.846 4.495 ( -0.887 3.039 0.000) 3.166 4.553 ( -1.466 4.510 0.000) 4.743 4.979 ( -9.713 32.894 0.000) 34.298 5.565 ( -15.863 2.108 0.000) 16.003 5.793 ( -17.613 1.596 0.000) 17.685 6.178 ( 14.361 -10.497 -0.000) 17.788 7.279 ( 6.639 1.234 -0.000) 6.753 7.882 ( 15.749 -10.445 -0.000) 18.898 8.040 ( 7.219 -23.423 -0.000) 24.511 9.028 ( 2.251 -11.914 -0.000) 12.125 13.657 ( -25.694 4.802 0.000) 26.139 14.817 ( 18.179 -14.438 -0.000) 23.215 22.167 ( 16.608 -22.219 -0.000) 27.740 22.211 ( -11.459 22.100 0.000) 24.894 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 14.538 -0.000 -0.000) 14.538 1.921 ( -10.240 0.000 0.000) 10.240 2.228 ( 36.215 -0.000 -0.000) 36.215 2.608 ( 1.159 -0.000 -0.000) 1.159 2.877 ( 7.722 -0.000 -0.000) 7.722 3.113 ( -2.970 0.000 0.000) 2.970 3.495 ( 14.953 -0.000 -0.000) 14.953 4.504 ( -3.721 0.000 0.000) 3.721 4.570 ( -6.087 0.000 0.000) 6.087 5.065 ( -34.214 0.000 0.000) 34.214 5.847 ( 4.736 -0.000 -0.000) 4.736 5.917 ( 6.293 -0.000 -0.000) 6.293 6.002 ( -0.206 0.000 0.000) 0.206 7.202 ( -2.737 0.000 0.000) 2.737 7.698 ( 9.982 -0.000 -0.000) 9.982 7.973 ( 26.212 -0.000 -0.000) 26.212 9.009 ( 13.743 -0.000 -0.000) 13.743 14.021 ( 1.227 -0.000 -0.000) 1.227 14.532 ( 17.079 -0.000 -0.000) 17.079 21.990 ( 23.877 -0.000 -0.000) 23.877 22.328 ( -24.385 0.000 0.000) 24.385 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 21.230 -21.230 -0.000) 30.023 1.560 ( 24.725 -24.725 -0.000) 34.967 2.032 ( -7.223 7.223 0.000) 10.215 2.599 ( 0.736 -0.736 -0.000) 1.041 2.787 ( 6.898 -6.898 -0.000) 9.755 3.230 ( 2.188 -2.188 -0.000) 3.094 3.249 ( 3.860 -3.860 -0.000) 5.459 4.549 ( -2.283 2.283 0.000) 3.229 4.664 ( -5.933 5.933 0.000) 8.390 5.530 ( -20.136 20.136 0.000) 28.477 5.641 ( -5.841 5.841 0.000) 8.260 5.860 ( -7.211 7.211 0.000) 10.197 5.979 ( 10.002 -10.002 -0.000) 14.144 7.280 ( 1.532 -1.532 -0.000) 2.167 7.629 ( 14.340 -14.340 -0.000) 20.279 7.642 ( 15.783 -15.783 -0.000) 22.320 8.851 ( 6.109 -6.109 -0.000) 8.640 13.799 ( -10.244 10.244 0.000) 14.487 14.486 ( 19.244 -19.244 -0.000) 27.215 21.736 ( 19.426 -19.426 -0.000) 27.473 22.592 ( -15.782 15.782 0.000) 22.320 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 10.219 -0.000 -0.000) 10.219 1.442 ( 41.493 -0.000 -0.000) 41.493 2.114 ( -9.634 0.000 0.000) 9.634 2.591 ( 0.592 -0.000 -0.000) 0.592 2.708 ( 9.289 -0.000 -0.000) 9.289 3.157 ( -1.525 0.000 0.000) 1.525 3.261 ( 8.851 -0.000 -0.000) 8.851 4.573 ( -3.021 0.000 0.000) 3.021 4.732 ( -9.500 0.000 0.000) 9.500 5.687 ( -28.174 0.000 0.000) 28.174 5.775 ( 2.562 -0.000 -0.000) 2.562 5.806 ( 4.917 -0.000 -0.000) 4.917 6.006 ( -0.166 0.000 0.000) 0.166 7.242 ( -1.376 0.000 0.000) 1.376 7.452 ( 14.522 -0.000 -0.000) 14.522 7.494 ( 21.618 -0.000 -0.000) 21.618 8.793 ( 7.895 -0.000 -0.000) 7.895 14.002 ( 0.696 -0.000 -0.000) 0.696 14.183 ( 16.918 -0.000 -0.000) 16.918 21.529 ( 20.593 -0.000 -0.000) 20.593 22.756 ( -18.037 0.000 0.000) 18.037 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 1.16e-06 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -0.000 -0.000 0.000) 0.000 0.923 ( -0.000 -0.000 0.000) 0.000 2.239 ( -0.000 -0.000 0.000) 0.000 2.585 ( -0.000 -0.000 0.000) 0.000 2.585 ( -0.000 -0.000 0.000) 0.000 3.171 ( -0.000 -0.000 0.000) 0.000 3.171 ( -0.000 -0.000 0.000) 0.000 4.605 ( -0.000 -0.000 0.000) 0.000 4.849 ( -0.000 -0.000 0.000) 0.000 5.750 ( -0.000 -0.000 0.000) 0.000 5.750 ( -0.000 -0.000 0.000) 0.000 6.008 ( -0.000 -0.000 0.000) 0.000 6.008 ( -0.000 -0.000 0.000) 0.000 7.255 ( -0.000 -0.000 0.000) 0.000 7.255 ( -0.000 -0.000 0.000) 0.000 7.264 ( -0.000 -0.000 0.000) 0.000 8.716 ( -0.000 -0.000 0.000) 0.000 13.995 ( -0.000 -0.000 0.000) 0.000 13.995 ( -0.000 -0.000 0.000) 0.000 21.311 ( -0.000 -0.000 0.000) 0.000 22.945 ( -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 3/24192 10.0 339.624 339.624 394.364 -0.000 -0.000 -0.000 3/24192 20.0 67.472 67.472 49.312 -0.000 -0.000 -0.000 3/24192 30.0 32.104 32.104 18.123 -0.000 -0.000 -0.000 3/24192 40.0 20.449 20.449 9.853 -0.000 -0.000 -0.000 3/24192 50.0 15.007 15.007 6.543 -0.000 -0.000 -0.000 3/24192 60.0 11.970 11.970 4.867 -0.000 -0.000 -0.000 3/24192 70.0 10.064 10.064 3.879 -0.000 -0.000 -0.000 3/24192 80.0 8.764 8.764 3.235 -0.000 -0.000 -0.000 3/24192 90.0 7.816 7.816 2.785 -0.000 -0.000 -0.000 3/24192 100.0 7.089 7.089 2.457 -0.000 -0.000 -0.000 3/24192 110.0 6.510 6.510 2.210 -0.000 -0.000 -0.000 3/24192 120.0 6.035 6.035 2.019 -0.000 -0.000 -0.000 3/24192 130.0 5.635 5.635 1.871 -0.000 -0.000 -0.000 3/24192 140.0 5.293 5.293 1.753 -0.000 -0.000 -0.000 3/24192 150.0 4.996 4.996 1.659 -0.000 -0.000 -0.000 3/24192 160.0 4.735 4.735 1.582 -0.000 -0.000 -0.000 3/24192 170.0 4.503 4.503 1.519 -0.000 -0.000 -0.000 3/24192 180.0 4.295 4.295 1.466 -0.000 -0.000 -0.000 3/24192 190.0 4.108 4.108 1.421 -0.000 -0.000 -0.000 3/24192 200.0 3.938 3.938 1.382 -0.000 -0.000 -0.000 3/24192 210.0 3.783 3.783 1.347 -0.000 -0.000 -0.000 3/24192 220.0 3.640 3.640 1.316 -0.000 -0.000 -0.000 3/24192 230.0 3.509 3.509 1.287 -0.000 -0.000 -0.000 3/24192 240.0 3.388 3.388 1.261 -0.000 -0.000 -0.000 3/24192 250.0 3.275 3.275 1.236 -0.000 -0.000 -0.000 3/24192 260.0 3.170 3.170 1.213 -0.000 -0.000 -0.000 3/24192 270.0 3.071 3.071 1.191 -0.000 -0.000 -0.000 3/24192 280.0 2.979 2.979 1.170 -0.000 -0.000 -0.000 3/24192 290.0 2.892 2.892 1.149 -0.000 -0.000 -0.000 3/24192 300.0 2.810 2.810 1.129 -0.000 -0.000 -0.000 3/24192 310.0 2.733 2.733 1.110 -0.000 -0.000 -0.000 3/24192 320.0 2.660 2.660 1.091 -0.000 -0.000 -0.000 3/24192 330.0 2.591 2.591 1.073 -0.000 -0.000 -0.000 3/24192 340.0 2.525 2.525 1.055 -0.000 -0.000 -0.000 3/24192 350.0 2.463 2.463 1.038 -0.000 -0.000 -0.000 3/24192 360.0 2.404 2.404 1.021 -0.000 -0.000 -0.000 3/24192 370.0 2.347 2.347 1.004 -0.000 -0.000 -0.000 3/24192 380.0 2.293 2.293 0.988 -0.000 -0.000 -0.000 3/24192 390.0 2.241 2.241 0.972 -0.000 -0.000 -0.000 3/24192 400.0 2.192 2.192 0.957 -0.000 -0.000 -0.000 3/24192 410.0 2.144 2.144 0.941 -0.000 -0.000 -0.000 3/24192 420.0 2.099 2.099 0.927 -0.000 -0.000 -0.000 3/24192 430.0 2.056 2.056 0.912 -0.000 -0.000 -0.000 3/24192 440.0 2.014 2.014 0.898 -0.000 -0.000 -0.000 3/24192 450.0 1.974 1.974 0.884 -0.000 -0.000 -0.000 3/24192 460.0 1.935 1.935 0.871 -0.000 -0.000 -0.000 3/24192 470.0 1.898 1.898 0.858 -0.000 -0.000 -0.000 3/24192 480.0 1.862 1.862 0.845 -0.000 -0.000 -0.000 3/24192 490.0 1.827 1.827 0.833 -0.000 -0.000 -0.000 3/24192 500.0 1.794 1.794 0.820 -0.000 -0.000 -0.000 3/24192 510.0 1.762 1.762 0.808 -0.000 -0.000 -0.000 3/24192 520.0 1.731 1.731 0.797 -0.000 -0.000 -0.000 3/24192 530.0 1.701 1.701 0.785 -0.000 -0.000 -0.000 3/24192 540.0 1.672 1.672 0.774 -0.000 -0.000 -0.000 3/24192 550.0 1.644 1.644 0.763 -0.000 -0.000 -0.000 3/24192 560.0 1.617 1.617 0.753 -0.000 -0.000 -0.000 3/24192 570.0 1.591 1.591 0.742 -0.000 -0.000 -0.000 3/24192 580.0 1.565 1.565 0.732 -0.000 -0.000 -0.000 3/24192 590.0 1.540 1.540 0.722 -0.000 -0.000 -0.000 3/24192 600.0 1.517 1.517 0.713 -0.000 -0.000 -0.000 3/24192 610.0 1.493 1.493 0.703 -0.000 -0.000 -0.000 3/24192 620.0 1.471 1.471 0.694 -0.000 -0.000 -0.000 3/24192 630.0 1.449 1.449 0.685 -0.000 -0.000 -0.000 3/24192 640.0 1.428 1.428 0.676 -0.000 -0.000 -0.000 3/24192 650.0 1.407 1.407 0.668 -0.000 -0.000 -0.000 3/24192 660.0 1.387 1.387 0.659 -0.000 -0.000 -0.000 3/24192 670.0 1.367 1.367 0.651 -0.000 -0.000 -0.000 3/24192 680.0 1.348 1.348 0.643 -0.000 -0.000 -0.000 3/24192 690.0 1.330 1.330 0.635 -0.000 -0.000 -0.000 3/24192 700.0 1.312 1.312 0.628 -0.000 -0.000 -0.000 3/24192 710.0 1.295 1.295 0.620 -0.000 -0.000 -0.000 3/24192 720.0 1.277 1.277 0.613 -0.000 -0.000 -0.000 3/24192 730.0 1.261 1.261 0.606 -0.000 -0.000 -0.000 3/24192 740.0 1.245 1.245 0.598 -0.000 -0.000 -0.000 3/24192 750.0 1.229 1.229 0.592 -0.000 -0.000 -0.000 3/24192 760.0 1.213 1.213 0.585 -0.000 -0.000 -0.000 3/24192 770.0 1.198 1.198 0.578 -0.000 -0.000 -0.000 3/24192 780.0 1.184 1.184 0.572 -0.000 -0.000 -0.000 3/24192 790.0 1.169 1.169 0.565 -0.000 -0.000 -0.000 3/24192 800.0 1.155 1.155 0.559 -0.000 -0.000 -0.000 3/24192 810.0 1.142 1.142 0.553 -0.000 -0.000 -0.000 3/24192 820.0 1.128 1.128 0.547 -0.000 -0.000 -0.000 3/24192 830.0 1.115 1.115 0.541 -0.000 -0.000 -0.000 3/24192 840.0 1.103 1.103 0.536 -0.000 -0.000 -0.000 3/24192 850.0 1.090 1.090 0.530 -0.000 -0.000 -0.000 3/24192 860.0 1.078 1.078 0.524 -0.000 -0.000 -0.000 3/24192 870.0 1.066 1.066 0.519 -0.000 -0.000 -0.000 3/24192 880.0 1.054 1.054 0.514 -0.000 -0.000 -0.000 3/24192 890.0 1.043 1.043 0.509 -0.000 -0.000 -0.000 3/24192 900.0 1.032 1.032 0.503 -0.000 -0.000 -0.000 3/24192 910.0 1.021 1.021 0.498 -0.000 -0.000 -0.000 3/24192 920.0 1.010 1.010 0.494 -0.000 -0.000 -0.000 3/24192 930.0 0.999 0.999 0.489 -0.000 -0.000 -0.000 3/24192 940.0 0.989 0.989 0.484 -0.000 -0.000 -0.000 3/24192 950.0 0.979 0.979 0.479 -0.000 -0.000 -0.000 3/24192 960.0 0.969 0.969 0.475 -0.000 -0.000 -0.000 3/24192 970.0 0.960 0.960 0.470 -0.000 -0.000 -0.000 3/24192 980.0 0.950 0.950 0.466 -0.000 -0.000 -0.000 3/24192 990.0 0.941 0.941 0.462 -0.000 -0.000 -0.000 3/24192 1000.0 0.932 0.932 0.457 -0.000 -0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:49:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|