----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:58:19]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.748142830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.748142830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.554418650000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 *2 N 0.00000000000000 0.00000000000000 0.21343890841349 14.007 3 N 0.00000000000000 0.00000000000000 0.78656109158651 14.007 *4 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.748142830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.748142830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.554418650000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 *2 N 0.00000000000000 0.00000000000000 0.21343890841349 14.007 > 2 3 N 0.00000000000000 0.00000000000000 0.78656109158651 14.007 > 3 *4 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 4 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.244428490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.244428490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.663255950000000 Atomic positions (fractional): *1 Rb 0.16666666666667 0.16666666666667 0.16666666666667 85.468 > 1 2 Rb 0.50000000000000 0.16666666666667 0.16666666666667 85.468 > 1 3 Rb 0.83333333333333 0.16666666666667 0.16666666666667 85.468 > 1 4 Rb 0.16666666666667 0.50000000000000 0.16666666666667 85.468 > 1 5 Rb 0.50000000000000 0.50000000000000 0.16666666666667 85.468 > 1 6 Rb 0.83333333333333 0.50000000000000 0.16666666666667 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 1 8 Rb 0.50000000000000 0.83333333333333 0.16666666666667 85.468 > 1 9 Rb 0.83333333333333 0.83333333333333 0.16666666666667 85.468 > 1 10 Rb 0.16666666666667 0.16666666666667 0.50000000000000 85.468 > 1 11 Rb 0.50000000000000 0.16666666666667 0.50000000000000 85.468 > 1 12 Rb 0.83333333333333 0.16666666666667 0.50000000000000 85.468 > 1 13 Rb 0.16666666666667 0.50000000000000 0.50000000000000 85.468 > 1 14 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 15 Rb 0.83333333333333 0.50000000000000 0.50000000000000 85.468 > 1 16 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 1 17 Rb 0.50000000000000 0.83333333333333 0.50000000000000 85.468 > 1 18 Rb 0.83333333333333 0.83333333333333 0.50000000000000 85.468 > 1 19 Rb 0.16666666666667 0.16666666666667 0.83333333333333 85.468 > 1 20 Rb 0.50000000000000 0.16666666666667 0.83333333333333 85.468 > 1 21 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 1 22 Rb 0.16666666666667 0.50000000000000 0.83333333333333 85.468 > 1 23 Rb 0.50000000000000 0.50000000000000 0.83333333333333 85.468 > 1 24 Rb 0.83333333333333 0.50000000000000 0.83333333333333 85.468 > 1 25 Rb 0.16666666666667 0.83333333333333 0.83333333333333 85.468 > 1 26 Rb 0.50000000000000 0.83333333333333 0.83333333333333 85.468 > 1 27 Rb 0.83333333333333 0.83333333333333 0.83333333333333 85.468 > 1 *28 N 0.00000000000000 0.00000000000000 0.07114630280450 14.007 > 2 29 N 0.33333333333333 0.00000000000000 0.07114630280450 14.007 > 2 30 N 0.66666666666667 0.00000000000000 0.07114630280450 14.007 > 2 31 N 0.00000000000000 0.33333333333333 0.07114630280450 14.007 > 2 32 N 0.33333333333333 0.33333333333333 0.07114630280450 14.007 > 2 33 N 0.66666666666667 0.33333333333333 0.07114630280450 14.007 > 2 34 N 0.00000000000000 0.66666666666667 0.07114630280450 14.007 > 2 35 N 0.33333333333333 0.66666666666667 0.07114630280450 14.007 > 2 36 N 0.66666666666667 0.66666666666667 0.07114630280450 14.007 > 2 37 N 0.00000000000000 0.00000000000000 0.40447963613783 14.007 > 2 38 N 0.33333333333333 0.00000000000000 0.40447963613783 14.007 > 2 39 N 0.66666666666667 0.00000000000000 0.40447963613783 14.007 > 2 40 N 0.00000000000000 0.33333333333333 0.40447963613783 14.007 > 2 41 N 0.33333333333333 0.33333333333333 0.40447963613783 14.007 > 2 42 N 0.66666666666667 0.33333333333333 0.40447963613783 14.007 > 2 43 N 0.00000000000000 0.66666666666667 0.40447963613783 14.007 > 2 44 N 0.33333333333333 0.66666666666667 0.40447963613783 14.007 > 2 45 N 0.66666666666667 0.66666666666667 0.40447963613783 14.007 > 2 46 N 0.00000000000000 0.00000000000000 0.73781296947116 14.007 > 2 47 N 0.33333333333333 0.00000000000000 0.73781296947116 14.007 > 2 48 N 0.66666666666667 0.00000000000000 0.73781296947116 14.007 > 2 49 N 0.00000000000000 0.33333333333333 0.73781296947116 14.007 > 2 50 N 0.33333333333333 0.33333333333333 0.73781296947116 14.007 > 2 51 N 0.66666666666667 0.33333333333333 0.73781296947116 14.007 > 2 52 N 0.00000000000000 0.66666666666667 0.73781296947116 14.007 > 2 53 N 0.33333333333333 0.66666666666667 0.73781296947116 14.007 > 2 54 N 0.66666666666667 0.66666666666667 0.73781296947116 14.007 > 2 55 N 0.00000000000000 0.00000000000000 0.26218703052884 14.007 > 3 56 N 0.33333333333333 0.00000000000000 0.26218703052884 14.007 > 3 57 N 0.66666666666667 0.00000000000000 0.26218703052884 14.007 > 3 58 N 0.00000000000000 0.33333333333333 0.26218703052884 14.007 > 3 59 N 0.33333333333333 0.33333333333333 0.26218703052884 14.007 > 3 60 N 0.66666666666667 0.33333333333333 0.26218703052884 14.007 > 3 61 N 0.00000000000000 0.66666666666667 0.26218703052884 14.007 > 3 62 N 0.33333333333333 0.66666666666667 0.26218703052884 14.007 > 3 63 N 0.66666666666667 0.66666666666667 0.26218703052884 14.007 > 3 64 N 0.00000000000000 0.00000000000000 0.59552036386217 14.007 > 3 65 N 0.33333333333333 0.00000000000000 0.59552036386217 14.007 > 3 66 N 0.66666666666667 0.00000000000000 0.59552036386217 14.007 > 3 67 N 0.00000000000000 0.33333333333333 0.59552036386217 14.007 > 3 68 N 0.33333333333333 0.33333333333333 0.59552036386217 14.007 > 3 69 N 0.66666666666667 0.33333333333333 0.59552036386217 14.007 > 3 70 N 0.00000000000000 0.66666666666667 0.59552036386217 14.007 > 3 71 N 0.33333333333333 0.66666666666667 0.59552036386217 14.007 > 3 72 N 0.66666666666667 0.66666666666667 0.59552036386217 14.007 > 3 73 N 0.00000000000000 0.00000000000000 0.92885369719551 14.007 > 3 74 N 0.33333333333333 0.00000000000000 0.92885369719551 14.007 > 3 75 N 0.66666666666667 0.00000000000000 0.92885369719551 14.007 > 3 76 N 0.00000000000000 0.33333333333333 0.92885369719551 14.007 > 3 77 N 0.33333333333333 0.33333333333333 0.92885369719551 14.007 > 3 78 N 0.66666666666667 0.33333333333333 0.92885369719551 14.007 > 3 79 N 0.00000000000000 0.66666666666667 0.92885369719551 14.007 > 3 80 N 0.33333333333333 0.66666666666667 0.92885369719551 14.007 > 3 81 N 0.66666666666667 0.66666666666667 0.92885369719551 14.007 > 3 *82 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 4 83 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 4 84 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 4 85 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 4 86 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 4 87 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 4 88 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 4 89 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 4 90 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 4 91 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 4 92 N 0.33333333333333 0.00000000000000 0.33333333333333 14.007 > 4 93 N 0.66666666666667 0.00000000000000 0.33333333333333 14.007 > 4 94 N 0.00000000000000 0.33333333333333 0.33333333333333 14.007 > 4 95 N 0.33333333333333 0.33333333333333 0.33333333333333 14.007 > 4 96 N 0.66666666666667 0.33333333333333 0.33333333333333 14.007 > 4 97 N 0.00000000000000 0.66666666666667 0.33333333333333 14.007 > 4 98 N 0.33333333333333 0.66666666666667 0.33333333333333 14.007 > 4 99 N 0.66666666666667 0.66666666666667 0.33333333333333 14.007 > 4 100 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 4 101 N 0.33333333333333 0.00000000000000 0.66666666666667 14.007 > 4 102 N 0.66666666666667 0.00000000000000 0.66666666666667 14.007 > 4 103 N 0.00000000000000 0.33333333333333 0.66666666666667 14.007 > 4 104 N 0.33333333333333 0.33333333333333 0.66666666666667 14.007 > 4 105 N 0.66666666666667 0.33333333333333 0.66666666666667 14.007 > 4 106 N 0.00000000000000 0.66666666666667 0.66666666666667 14.007 > 4 107 N 0.33333333333333 0.66666666666667 0.66666666666667 14.007 > 4 108 N 0.66666666666667 0.66666666666667 0.66666666666667 14.007 > 4 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0767176 0.0000000 0.0000000 0.0000000 2.0767176 0.0000000 0.0000000 0.0000000 3.4222210 -------------------------- Born effective charges -------------------------- 1 Rb 1.2390668 0.0000000 0.0000000 0.0000000 1.2390668 0.0000000 0.0000000 0.0000000 1.4968532 2 N -0.5435585 0.0000000 0.0000000 0.0000000 -0.5435585 0.0000000 0.0000000 0.0000000 -2.5462125 3 N -0.5435585 0.0000000 0.0000000 0.0000000 -0.5435585 0.0000000 0.0000000 0.0000000 -2.5462125 4 N -0.1519498 0.0000000 0.0000000 0.0000000 -0.1519498 0.0000000 0.0000000 0.0000000 3.5955719 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 180 Number of blocks in projector: 181 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 44 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 15 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (180, 174), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (15, 15), data: True |-- (44, 44), data: True |-- (51, 48), data: True |-- (68, 65), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.058 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.063 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 2406/2406 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 180 Number of blocks in projector: 181 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 68 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 51 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 44 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 15 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (180, 174), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (15, 15), data: True |-- (44, 44), data: True |-- (51, 48), data: True |-- (68, 65), 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 2026-01-08 19:58:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:58:23]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.748142830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.748142830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.554418650000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 N 0.00000000000000 0.00000000000000 0.21343890841349 14.007 3 N 0.00000000000000 0.00000000000000 0.78656109158651 14.007 4 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.244428490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.244428490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.663255950000000 Atomic positions (fractional): 1 Rb 0.16666666666667 0.16666666666667 0.16666666666667 85.468 > 1 2 Rb 0.50000000000000 0.16666666666667 0.16666666666667 85.468 > 1 3 Rb 0.83333333333333 0.16666666666667 0.16666666666667 85.468 > 1 4 Rb 0.16666666666667 0.50000000000000 0.16666666666667 85.468 > 1 5 Rb 0.50000000000000 0.50000000000000 0.16666666666667 85.468 > 1 6 Rb 0.83333333333333 0.50000000000000 0.16666666666667 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 1 8 Rb 0.50000000000000 0.83333333333333 0.16666666666667 85.468 > 1 9 Rb 0.83333333333333 0.83333333333333 0.16666666666667 85.468 > 1 10 Rb 0.16666666666667 0.16666666666667 0.50000000000000 85.468 > 1 11 Rb 0.50000000000000 0.16666666666667 0.50000000000000 85.468 > 1 12 Rb 0.83333333333333 0.16666666666667 0.50000000000000 85.468 > 1 13 Rb 0.16666666666667 0.50000000000000 0.50000000000000 85.468 > 1 14 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 15 Rb 0.83333333333333 0.50000000000000 0.50000000000000 85.468 > 1 16 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 1 17 Rb 0.50000000000000 0.83333333333333 0.50000000000000 85.468 > 1 18 Rb 0.83333333333333 0.83333333333333 0.50000000000000 85.468 > 1 19 Rb 0.16666666666667 0.16666666666667 0.83333333333333 85.468 > 1 20 Rb 0.50000000000000 0.16666666666667 0.83333333333333 85.468 > 1 21 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 1 22 Rb 0.16666666666667 0.50000000000000 0.83333333333333 85.468 > 1 23 Rb 0.50000000000000 0.50000000000000 0.83333333333333 85.468 > 1 24 Rb 0.83333333333333 0.50000000000000 0.83333333333333 85.468 > 1 25 Rb 0.16666666666667 0.83333333333333 0.83333333333333 85.468 > 1 26 Rb 0.50000000000000 0.83333333333333 0.83333333333333 85.468 > 1 27 Rb 0.83333333333333 0.83333333333333 0.83333333333333 85.468 > 1 28 N 0.00000000000000 0.00000000000000 0.07114630280450 14.007 > 28 29 N 0.33333333333333 0.00000000000000 0.07114630280450 14.007 > 28 30 N 0.66666666666667 0.00000000000000 0.07114630280450 14.007 > 28 31 N 0.00000000000000 0.33333333333333 0.07114630280450 14.007 > 28 32 N 0.33333333333333 0.33333333333333 0.07114630280450 14.007 > 28 33 N 0.66666666666667 0.33333333333333 0.07114630280450 14.007 > 28 34 N 0.00000000000000 0.66666666666667 0.07114630280450 14.007 > 28 35 N 0.33333333333333 0.66666666666667 0.07114630280450 14.007 > 28 36 N 0.66666666666667 0.66666666666667 0.07114630280450 14.007 > 28 37 N 0.00000000000000 0.00000000000000 0.40447963613783 14.007 > 28 38 N 0.33333333333333 0.00000000000000 0.40447963613783 14.007 > 28 39 N 0.66666666666667 0.00000000000000 0.40447963613783 14.007 > 28 40 N 0.00000000000000 0.33333333333333 0.40447963613783 14.007 > 28 41 N 0.33333333333333 0.33333333333333 0.40447963613783 14.007 > 28 42 N 0.66666666666667 0.33333333333333 0.40447963613783 14.007 > 28 43 N 0.00000000000000 0.66666666666667 0.40447963613783 14.007 > 28 44 N 0.33333333333333 0.66666666666667 0.40447963613783 14.007 > 28 45 N 0.66666666666667 0.66666666666667 0.40447963613783 14.007 > 28 46 N 0.00000000000000 0.00000000000000 0.73781296947116 14.007 > 28 47 N 0.33333333333333 0.00000000000000 0.73781296947116 14.007 > 28 48 N 0.66666666666667 0.00000000000000 0.73781296947116 14.007 > 28 49 N 0.00000000000000 0.33333333333333 0.73781296947116 14.007 > 28 50 N 0.33333333333333 0.33333333333333 0.73781296947116 14.007 > 28 51 N 0.66666666666667 0.33333333333333 0.73781296947116 14.007 > 28 52 N 0.00000000000000 0.66666666666667 0.73781296947116 14.007 > 28 53 N 0.33333333333333 0.66666666666667 0.73781296947116 14.007 > 28 54 N 0.66666666666667 0.66666666666667 0.73781296947116 14.007 > 28 55 N 0.00000000000000 0.00000000000000 0.26218703052884 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.26218703052884 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.26218703052884 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.26218703052884 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.26218703052884 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.26218703052884 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.26218703052884 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.26218703052884 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.26218703052884 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.59552036386217 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.59552036386217 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.59552036386217 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.59552036386217 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.59552036386217 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.59552036386217 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.59552036386217 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.59552036386217 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.59552036386217 14.007 > 55 73 N 0.00000000000000 0.00000000000000 0.92885369719551 14.007 > 55 74 N 0.33333333333333 0.00000000000000 0.92885369719551 14.007 > 55 75 N 0.66666666666667 0.00000000000000 0.92885369719551 14.007 > 55 76 N 0.00000000000000 0.33333333333333 0.92885369719551 14.007 > 55 77 N 0.33333333333333 0.33333333333333 0.92885369719551 14.007 > 55 78 N 0.66666666666667 0.33333333333333 0.92885369719551 14.007 > 55 79 N 0.00000000000000 0.66666666666667 0.92885369719551 14.007 > 55 80 N 0.33333333333333 0.66666666666667 0.92885369719551 14.007 > 55 81 N 0.66666666666667 0.66666666666667 0.92885369719551 14.007 > 55 82 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 82 83 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 82 84 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 82 85 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 82 86 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 82 87 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 82 88 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 82 89 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 82 90 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 82 91 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 82 92 N 0.33333333333333 0.00000000000000 0.33333333333333 14.007 > 82 93 N 0.66666666666667 0.00000000000000 0.33333333333333 14.007 > 82 94 N 0.00000000000000 0.33333333333333 0.33333333333333 14.007 > 82 95 N 0.33333333333333 0.33333333333333 0.33333333333333 14.007 > 82 96 N 0.66666666666667 0.33333333333333 0.33333333333333 14.007 > 82 97 N 0.00000000000000 0.66666666666667 0.33333333333333 14.007 > 82 98 N 0.33333333333333 0.66666666666667 0.33333333333333 14.007 > 82 99 N 0.66666666666667 0.66666666666667 0.33333333333333 14.007 > 82 100 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 82 101 N 0.33333333333333 0.00000000000000 0.66666666666667 14.007 > 82 102 N 0.66666666666667 0.00000000000000 0.66666666666667 14.007 > 82 103 N 0.00000000000000 0.33333333333333 0.66666666666667 14.007 > 82 104 N 0.33333333333333 0.33333333333333 0.66666666666667 14.007 > 82 105 N 0.66666666666667 0.33333333333333 0.66666666666667 14.007 > 82 106 N 0.00000000000000 0.66666666666667 0.66666666666667 14.007 > 82 107 N 0.33333333333333 0.66666666666667 0.66666666666667 14.007 > 82 108 N 0.66666666666667 0.66666666666667 0.66666666666667 14.007 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.0767176 0.0000000 0.0000000 0.0000000 2.0767176 0.0000000 0.0000000 0.0000000 3.4222210 -------------------------- Born effective charges -------------------------- 1 Rb 1.2390668 0.0000000 0.0000000 0.0000000 1.2390668 0.0000000 0.0000000 0.0000000 1.4968532 2 N -0.5435585 0.0000000 0.0000000 0.0000000 -0.5435585 0.0000000 0.0000000 0.0000000 -2.5462125 3 N -0.5435585 0.0000000 0.0000000 0.0000000 -0.5435585 0.0000000 0.0000000 0.0000000 -2.5462125 4 N -0.1519498 0.0000000 0.0000000 0.0000000 -0.1519498 0.0000000 0.0000000 0.0000000 3.5955719 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 28, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 82, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (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 2026-01-08 19:58:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:58:27]------------------------- 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 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mmm (123) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.748142830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.748142830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.554418650000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 2 N 0.00000000000000 0.00000000000000 0.21343890841349 14.007 3 N 0.00000000000000 0.00000000000000 0.78656109158651 14.007 4 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.244428490000001 0.000000000000000 0.000000000000000 b 0.000000000000000 11.244428490000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.663255950000000 Atomic positions (fractional): 1 Rb 0.16666666666667 0.16666666666667 0.16666666666667 85.468 > 1 2 Rb 0.50000000000000 0.16666666666667 0.16666666666667 85.468 > 1 3 Rb 0.83333333333333 0.16666666666667 0.16666666666667 85.468 > 1 4 Rb 0.16666666666667 0.50000000000000 0.16666666666667 85.468 > 1 5 Rb 0.50000000000000 0.50000000000000 0.16666666666667 85.468 > 1 6 Rb 0.83333333333333 0.50000000000000 0.16666666666667 85.468 > 1 7 Rb 0.16666666666667 0.83333333333333 0.16666666666667 85.468 > 1 8 Rb 0.50000000000000 0.83333333333333 0.16666666666667 85.468 > 1 9 Rb 0.83333333333333 0.83333333333333 0.16666666666667 85.468 > 1 10 Rb 0.16666666666667 0.16666666666667 0.50000000000000 85.468 > 1 11 Rb 0.50000000000000 0.16666666666667 0.50000000000000 85.468 > 1 12 Rb 0.83333333333333 0.16666666666667 0.50000000000000 85.468 > 1 13 Rb 0.16666666666667 0.50000000000000 0.50000000000000 85.468 > 1 14 Rb 0.50000000000000 0.50000000000000 0.50000000000000 85.468 > 1 15 Rb 0.83333333333333 0.50000000000000 0.50000000000000 85.468 > 1 16 Rb 0.16666666666667 0.83333333333333 0.50000000000000 85.468 > 1 17 Rb 0.50000000000000 0.83333333333333 0.50000000000000 85.468 > 1 18 Rb 0.83333333333333 0.83333333333333 0.50000000000000 85.468 > 1 19 Rb 0.16666666666667 0.16666666666667 0.83333333333333 85.468 > 1 20 Rb 0.50000000000000 0.16666666666667 0.83333333333333 85.468 > 1 21 Rb 0.83333333333333 0.16666666666667 0.83333333333333 85.468 > 1 22 Rb 0.16666666666667 0.50000000000000 0.83333333333333 85.468 > 1 23 Rb 0.50000000000000 0.50000000000000 0.83333333333333 85.468 > 1 24 Rb 0.83333333333333 0.50000000000000 0.83333333333333 85.468 > 1 25 Rb 0.16666666666667 0.83333333333333 0.83333333333333 85.468 > 1 26 Rb 0.50000000000000 0.83333333333333 0.83333333333333 85.468 > 1 27 Rb 0.83333333333333 0.83333333333333 0.83333333333333 85.468 > 1 28 N 0.00000000000000 0.00000000000000 0.07114630280450 14.007 > 28 29 N 0.33333333333333 0.00000000000000 0.07114630280450 14.007 > 28 30 N 0.66666666666667 0.00000000000000 0.07114630280450 14.007 > 28 31 N 0.00000000000000 0.33333333333333 0.07114630280450 14.007 > 28 32 N 0.33333333333333 0.33333333333333 0.07114630280450 14.007 > 28 33 N 0.66666666666667 0.33333333333333 0.07114630280450 14.007 > 28 34 N 0.00000000000000 0.66666666666667 0.07114630280450 14.007 > 28 35 N 0.33333333333333 0.66666666666667 0.07114630280450 14.007 > 28 36 N 0.66666666666667 0.66666666666667 0.07114630280450 14.007 > 28 37 N 0.00000000000000 0.00000000000000 0.40447963613783 14.007 > 28 38 N 0.33333333333333 0.00000000000000 0.40447963613783 14.007 > 28 39 N 0.66666666666667 0.00000000000000 0.40447963613783 14.007 > 28 40 N 0.00000000000000 0.33333333333333 0.40447963613783 14.007 > 28 41 N 0.33333333333333 0.33333333333333 0.40447963613783 14.007 > 28 42 N 0.66666666666667 0.33333333333333 0.40447963613783 14.007 > 28 43 N 0.00000000000000 0.66666666666667 0.40447963613783 14.007 > 28 44 N 0.33333333333333 0.66666666666667 0.40447963613783 14.007 > 28 45 N 0.66666666666667 0.66666666666667 0.40447963613783 14.007 > 28 46 N 0.00000000000000 0.00000000000000 0.73781296947116 14.007 > 28 47 N 0.33333333333333 0.00000000000000 0.73781296947116 14.007 > 28 48 N 0.66666666666667 0.00000000000000 0.73781296947116 14.007 > 28 49 N 0.00000000000000 0.33333333333333 0.73781296947116 14.007 > 28 50 N 0.33333333333333 0.33333333333333 0.73781296947116 14.007 > 28 51 N 0.66666666666667 0.33333333333333 0.73781296947116 14.007 > 28 52 N 0.00000000000000 0.66666666666667 0.73781296947116 14.007 > 28 53 N 0.33333333333333 0.66666666666667 0.73781296947116 14.007 > 28 54 N 0.66666666666667 0.66666666666667 0.73781296947116 14.007 > 28 55 N 0.00000000000000 0.00000000000000 0.26218703052884 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.26218703052884 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.26218703052884 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.26218703052884 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.26218703052884 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.26218703052884 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.26218703052884 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.26218703052884 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.26218703052884 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.59552036386217 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.59552036386217 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.59552036386217 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.59552036386217 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.59552036386217 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.59552036386217 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.59552036386217 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.59552036386217 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.59552036386217 14.007 > 55 73 N 0.00000000000000 0.00000000000000 0.92885369719551 14.007 > 55 74 N 0.33333333333333 0.00000000000000 0.92885369719551 14.007 > 55 75 N 0.66666666666667 0.00000000000000 0.92885369719551 14.007 > 55 76 N 0.00000000000000 0.33333333333333 0.92885369719551 14.007 > 55 77 N 0.33333333333333 0.33333333333333 0.92885369719551 14.007 > 55 78 N 0.66666666666667 0.33333333333333 0.92885369719551 14.007 > 55 79 N 0.00000000000000 0.66666666666667 0.92885369719551 14.007 > 55 80 N 0.33333333333333 0.66666666666667 0.92885369719551 14.007 > 55 81 N 0.66666666666667 0.66666666666667 0.92885369719551 14.007 > 55 82 N 0.00000000000000 0.00000000000000 0.00000000000000 14.007 > 82 83 N 0.33333333333333 0.00000000000000 0.00000000000000 14.007 > 82 84 N 0.66666666666667 0.00000000000000 0.00000000000000 14.007 > 82 85 N 0.00000000000000 0.33333333333333 0.00000000000000 14.007 > 82 86 N 0.33333333333333 0.33333333333333 0.00000000000000 14.007 > 82 87 N 0.66666666666667 0.33333333333333 0.00000000000000 14.007 > 82 88 N 0.00000000000000 0.66666666666667 0.00000000000000 14.007 > 82 89 N 0.33333333333333 0.66666666666667 0.00000000000000 14.007 > 82 90 N 0.66666666666667 0.66666666666667 0.00000000000000 14.007 > 82 91 N 0.00000000000000 0.00000000000000 0.33333333333333 14.007 > 82 92 N 0.33333333333333 0.00000000000000 0.33333333333333 14.007 > 82 93 N 0.66666666666667 0.00000000000000 0.33333333333333 14.007 > 82 94 N 0.00000000000000 0.33333333333333 0.33333333333333 14.007 > 82 95 N 0.33333333333333 0.33333333333333 0.33333333333333 14.007 > 82 96 N 0.66666666666667 0.33333333333333 0.33333333333333 14.007 > 82 97 N 0.00000000000000 0.66666666666667 0.33333333333333 14.007 > 82 98 N 0.33333333333333 0.66666666666667 0.33333333333333 14.007 > 82 99 N 0.66666666666667 0.66666666666667 0.33333333333333 14.007 > 82 100 N 0.00000000000000 0.00000000000000 0.66666666666667 14.007 > 82 101 N 0.33333333333333 0.00000000000000 0.66666666666667 14.007 > 82 102 N 0.66666666666667 0.00000000000000 0.66666666666667 14.007 > 82 103 N 0.00000000000000 0.33333333333333 0.66666666666667 14.007 > 82 104 N 0.33333333333333 0.33333333333333 0.66666666666667 14.007 > 82 105 N 0.66666666666667 0.33333333333333 0.66666666666667 14.007 > 82 106 N 0.00000000000000 0.66666666666667 0.66666666666667 14.007 > 82 107 N 0.33333333333333 0.66666666666667 0.66666666666667 14.007 > 82 108 N 0.66666666666667 0.66666666666667 0.66666666666667 14.007 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.0767176 0.0000000 0.0000000 0.0000000 2.0767176 0.0000000 0.0000000 0.0000000 3.4222210 -------------------------- Born effective charges -------------------------- 1 Rb 1.2390668 0.0000000 0.0000000 0.0000000 1.2390668 0.0000000 0.0000000 0.0000000 1.4968532 2 N -0.5435585 0.0000000 0.0000000 0.0000000 -0.5435585 0.0000000 0.0000000 0.0000000 -2.5462125 3 N -0.5435585 0.0000000 0.0000000 0.0000000 -0.5435585 0.0000000 0.0000000 0.0000000 -2.5462125 4 N -0.1519498 0.0000000 0.0000000 0.0000000 -0.1519498 0.0000000 0.0000000 0.0000000 3.5955719 ---------------------------------------------------------------------------- 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 ... [ 13 13 9 ] 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: 0.97, Number of G-points: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/140) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 140 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 2.958 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.146 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 19.258 ( 0.000 0.000 0.000) 0.000 19.258 ( 0.000 0.000 0.000) 0.000 41.367 ( 0.000 0.000 0.000) 0.000 65.891 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/140) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.171 ( 11.244 0.000 0.000) 11.244 0.349 ( 16.833 0.000 0.000) 16.833 0.721 ( 34.685 0.000 0.000) 34.685 2.927 ( -2.967 0.000 0.000) 2.967 3.074 ( 10.482 0.000 0.000) 10.482 3.128 ( -1.741 0.000 0.000) 1.741 3.416 ( -1.642 0.000 0.000) 1.642 4.945 ( -1.129 0.000 0.000) 1.129 19.257 ( -0.035 0.000 0.000) 0.035 19.320 ( 0.544 0.000 0.000) 0.544 41.365 ( -0.199 0.000 0.000) 0.199 65.845 ( -4.392 0.000 0.000) 4.392 ======================= Grid point 2 (3/140) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 16.292 0.000 0.000) 16.292 0.687 ( 16.032 0.000 0.000) 16.032 1.415 ( 32.738 0.000 0.000) 32.738 2.840 ( -5.416 0.000 0.000) 5.416 3.075 ( -3.333 0.000 0.000) 3.333 3.263 ( 1.015 0.000 0.000) 1.015 3.457 ( 11.607 0.000 0.000) 11.607 4.909 ( -2.441 0.000 0.000) 2.441 19.256 ( -0.062 0.000 0.000) 0.062 19.336 ( 0.964 0.000 0.000) 0.964 41.359 ( -0.343 0.000 0.000) 0.343 65.717 ( -7.792 0.000 0.000) 7.792 ======================= Grid point 3 (4/140) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.815 ( 17.844 0.000 0.000) 17.844 1.003 ( 14.636 0.000 0.000) 14.636 2.056 ( 29.529 0.000 0.000) 29.529 2.712 ( -6.841 0.000 0.000) 6.841 2.993 ( -4.591 0.000 0.000) 4.591 3.178 ( -6.557 0.000 0.000) 6.557 3.796 ( 18.018 0.000 0.000) 18.018 4.843 ( -4.001 0.000 0.000) 4.001 19.255 ( -0.075 0.000 0.000) 0.075 19.358 ( 1.163 0.000 0.000) 1.163 41.351 ( -0.399 0.000 0.000) 0.399 65.537 ( -9.425 0.000 0.000) 9.425 ======================= Grid point 4 (5/140) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 16.851 0.000 0.000) 16.851 1.283 ( 12.455 0.000 0.000) 12.455 2.569 ( -6.801 0.000 0.000) 6.801 2.618 ( 24.948 0.000 0.000) 24.948 2.891 ( -5.216 0.000 0.000) 5.216 3.023 ( -8.274 0.000 0.000) 8.274 4.147 ( 15.531 0.000 0.000) 15.531 4.745 ( -5.576 0.000 0.000) 5.576 19.253 ( -0.071 0.000 0.000) 0.071 19.382 ( 1.095 0.000 0.000) 1.095 41.343 ( -0.360 0.000 0.000) 0.360 65.345 ( -8.904 0.000 0.000) 8.904 ======================= Grid point 5 (6/140) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 13.452 0.000 0.000) 13.452 1.506 ( 8.979 0.000 0.000) 8.979 2.444 ( -5.069 0.000 0.000) 5.069 2.787 ( -4.619 0.000 0.000) 4.619 2.850 ( -8.130 0.000 0.000) 8.130 3.066 ( 18.281 0.000 0.000) 18.281 4.415 ( 10.308 0.000 0.000) 10.308 4.621 ( -6.178 0.000 0.000) 6.178 19.252 ( -0.050 0.000 0.000) 0.050 19.401 ( 0.777 0.000 0.000) 0.777 41.337 ( -0.247 0.000 0.000) 0.247 65.186 ( -6.331 0.000 0.000) 6.331 ======================= Grid point 6 (7/140) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 3.447 0.000 0.000) 3.447 1.698 ( 5.799 0.000 0.000) 5.799 2.371 ( -1.886 0.000 0.000) 1.886 2.715 ( -1.992 0.000 0.000) 1.992 2.716 ( -4.002 0.000 0.000) 4.002 3.339 ( 7.373 0.000 0.000) 7.373 4.515 ( -3.256 0.000 0.000) 3.256 4.560 ( 3.598 0.000 0.000) 3.598 19.251 ( -0.018 0.000 0.000) 0.018 19.412 ( 0.280 0.000 0.000) 0.280 41.333 ( -0.087 0.000 0.000) 0.087 65.096 ( -2.288 0.000 0.000) 2.288 ======================= Grid point 14 (8/140) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.241 ( 7.923 7.923 0.000) 11.205 0.622 ( 14.914 14.914 0.000) 21.091 0.936 ( 22.029 22.029 0.000) 31.154 3.031 ( 3.243 3.243 0.000) 4.586 3.062 ( 4.931 4.931 0.000) 6.974 3.189 ( 2.015 2.015 0.000) 2.850 3.395 ( -1.827 -1.827 0.000) 2.584 4.883 ( -3.605 -3.605 0.000) 5.098 19.263 ( 0.255 0.255 0.000) 0.361 19.320 ( 0.246 0.246 0.000) 0.348 41.363 ( -0.192 -0.192 0.000) 0.271 65.798 ( -4.433 -4.433 0.000) 6.270 ======================= Grid point 15 (9/140) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( 15.150 3.729 0.000) 15.602 0.891 ( 12.643 16.121 0.000) 20.488 1.497 ( 29.476 8.415 0.000) 30.653 2.965 ( -4.861 11.200 0.000) 12.209 3.176 ( -2.705 7.601 0.000) 8.068 3.248 ( 0.892 -1.084 0.000) 1.404 3.431 ( 11.971 -2.526 0.000) 12.234 4.820 ( -2.890 -7.411 0.000) 7.954 19.265 ( -0.032 0.700 0.000) 0.701 19.333 ( 0.930 -0.212 0.000) 0.954 41.357 ( -0.331 -0.172 0.000) 0.373 65.670 ( -7.867 -4.550 0.000) 9.088 ======================= Grid point 16 (10/140) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 17.263 1.762 0.000) 17.352 1.151 ( 12.563 12.906 0.000) 18.011 2.091 ( 27.783 3.508 0.000) 28.003 2.849 ( -6.201 12.411 0.000) 13.874 3.095 ( -4.953 8.850 0.000) 10.142 3.159 ( -6.633 -1.514 0.000) 6.804 3.780 ( 18.421 -1.603 0.000) 18.491 4.754 ( -3.718 -8.230 0.000) 9.030 19.263 ( -0.096 0.770 0.000) 0.776 19.355 ( 1.182 -0.287 0.000) 1.216 41.350 ( -0.384 -0.146 0.000) 0.411 65.488 ( -9.517 -4.716 0.000) 10.621 ======================= Grid point 17 (11/140) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 16.458 0.606 0.000) 16.469 1.398 ( 11.296 10.412 0.000) 15.363 2.620 ( 23.344 0.399 0.000) 23.347 2.719 ( -6.232 13.547 0.000) 14.912 2.984 ( -5.518 8.397 0.000) 10.048 3.005 ( -8.186 -1.474 0.000) 8.318 4.137 ( 15.839 -0.909 0.000) 15.865 4.664 ( -5.000 -7.607 0.000) 9.103 19.261 ( -0.090 0.748 0.000) 0.753 19.379 ( 1.113 -0.270 0.000) 1.146 41.342 ( -0.348 -0.119 0.000) 0.367 65.294 ( -8.992 -4.895 0.000) 10.238 ======================= Grid point 18 (12/140) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 13.208 -0.185 0.000) 13.210 1.604 ( 8.450 9.008 0.000) 12.351 2.603 ( -4.858 14.113 0.000) 14.926 2.836 ( -7.811 -0.864 0.000) 7.858 2.853 ( -4.298 5.658 0.000) 7.105 3.059 ( 16.390 -0.185 0.000) 16.391 4.411 ( 10.506 -0.411 0.000) 10.514 4.553 ( -5.514 -6.419 0.000) 8.462 19.260 ( -0.062 0.723 0.000) 0.725 19.399 ( 0.787 -0.248 0.000) 0.826 41.336 ( -0.238 -0.098 0.000) 0.257 65.133 ( -6.394 -5.045 0.000) 8.145 ======================= Grid point 19 (13/140) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 5.731 -0.638 0.000) 5.766 1.729 ( 3.321 8.484 0.000) 9.111 2.529 ( -2.086 13.429 0.000) 13.590 2.711 ( -3.611 0.594 0.000) 3.660 2.778 ( -2.197 5.624 0.000) 6.038 3.311 ( 6.855 -2.500 0.000) 7.296 4.459 ( -2.881 -5.313 0.000) 6.044 4.558 ( 3.667 -0.148 0.000) 3.670 19.259 ( -0.022 0.709 0.000) 0.710 19.410 ( 0.284 -0.236 0.000) 0.369 41.332 ( -0.084 -0.086 0.000) 0.120 65.042 ( -2.311 -5.131 0.000) 5.628 ======================= Grid point 28 (14/140) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 10.913 10.913 0.000) 15.433 1.212 ( 13.679 13.679 0.000) 19.345 1.777 ( 18.609 18.609 0.000) 26.317 3.129 ( -1.101 -1.101 0.000) 1.557 3.298 ( 3.126 3.126 0.000) 4.421 3.340 ( 8.268 8.268 0.000) 11.692 3.365 ( 2.893 2.893 0.000) 4.092 4.662 ( -7.112 -7.112 0.000) 10.058 19.278 ( 0.495 0.495 0.000) 0.700 19.333 ( 0.389 0.389 0.000) 0.550 41.352 ( -0.297 -0.297 0.000) 0.420 65.538 ( -8.075 -8.075 0.000) 11.420 ======================= Grid point 29 (15/140) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 14.558 6.395 0.000) 15.901 1.455 ( 10.616 15.113 0.000) 18.469 2.210 ( 22.103 8.358 0.000) 23.630 3.043 ( -5.880 -1.248 0.000) 6.011 3.249 ( -5.565 16.802 0.000) 17.700 3.296 ( -3.023 9.302 0.000) 9.781 3.734 ( 19.507 -2.707 0.000) 19.694 4.540 ( -4.899 -11.658 0.000) 12.646 19.283 ( 0.031 1.088 0.000) 1.088 19.349 ( 1.045 -0.219 0.000) 1.068 41.345 ( -0.346 -0.252 0.000) 0.428 65.351 ( -9.771 -8.372 0.000) 12.868 ======================= Grid point 30 (16/140) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 14.582 3.017 0.000) 14.891 1.661 ( 9.452 13.972 0.000) 16.869 2.642 ( 19.202 1.947 0.000) 19.300 2.903 ( -7.527 -2.351 0.000) 7.885 3.136 ( -5.237 19.813 0.000) 20.494 3.198 ( -5.752 11.505 0.000) 12.863 4.111 ( 16.675 -1.562 0.000) 16.748 4.451 ( -4.029 -12.624 0.000) 13.251 19.282 ( -0.093 1.241 0.000) 1.244 19.372 ( 1.110 -0.385 0.000) 1.175 41.339 ( -0.313 -0.206 0.000) 0.375 65.152 ( -9.235 -8.693 0.000) 12.683 ======================= Grid point 31 (17/140) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 11.883 0.535 0.000) 11.895 1.838 ( 7.524 12.789 0.000) 14.838 2.745 ( -7.493 -2.748 0.000) 7.980 2.932 ( 5.106 0.068 0.000) 5.107 3.043 ( -3.698 22.178 0.000) 22.484 3.127 ( 2.866 8.236 0.000) 8.720 4.370 ( -3.766 -11.029 0.000) 11.654 4.399 ( 11.047 -0.708 0.000) 11.070 19.280 ( -0.079 1.249 0.000) 1.251 19.392 ( 0.801 -0.402 0.000) 0.896 41.333 ( -0.215 -0.170 0.000) 0.274 64.987 ( -6.569 -8.962 0.000) 11.111 ======================= Grid point 32 (18/140) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 5.149 -1.037 0.000) 5.252 1.953 ( 3.147 12.403 0.000) 12.797 2.621 ( -3.675 -2.487 0.000) 4.437 2.907 ( -2.242 5.314 0.000) 5.768 2.990 ( -1.336 23.385 0.000) 23.423 3.261 ( 4.929 -1.061 0.000) 5.042 4.307 ( -1.862 -9.123 0.000) 9.311 4.554 ( 3.854 -0.252 0.000) 3.863 19.279 ( -0.029 1.238 0.000) 1.239 19.403 ( 0.290 -0.396 0.000) 0.491 41.330 ( -0.076 -0.150 0.000) 0.168 64.893 ( -2.374 -9.115 0.000) 9.420 ======================= Grid point 42 (19/140) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 9.973 9.973 0.000) 14.104 1.730 ( 11.372 11.372 0.000) 16.083 2.434 ( 12.985 12.985 0.000) 18.364 2.950 ( -6.118 -6.118 0.000) 8.653 3.433 ( 3.309 3.309 0.000) 4.679 3.621 ( 8.125 8.125 0.000) 11.491 3.710 ( 9.379 9.379 0.000) 13.264 4.314 ( -9.501 -9.501 0.000) 13.436 19.303 ( 0.672 0.672 0.000) 0.950 19.350 ( 0.387 0.387 0.000) 0.547 41.340 ( -0.293 -0.293 0.000) 0.415 65.157 ( -10.135 -10.135 0.000) 14.333 ======================= Grid point 43 (20/140) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 10.834 5.246 0.000) 12.037 1.931 ( 8.631 11.740 0.000) 14.571 2.706 ( 12.514 4.320 0.000) 13.239 2.809 ( -7.337 -5.723 0.000) 9.305 3.422 ( -3.758 9.662 0.000) 10.367 3.589 ( -3.076 22.394 0.000) 22.604 4.077 ( 17.684 -1.660 0.000) 17.762 4.173 ( -4.182 -13.630 0.000) 14.258 19.309 ( 0.059 1.319 0.000) 1.320 19.365 ( 0.944 -0.277 0.000) 0.984 41.334 ( -0.266 -0.241 0.000) 0.359 64.951 ( -9.583 -10.527 0.000) 14.236 ======================= Grid point 44 (21/140) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 9.107 1.312 0.000) 9.201 2.092 ( 7.005 11.291 0.000) 13.287 2.660 ( -6.833 -4.908 0.000) 8.413 2.899 ( 5.103 -2.258 0.000) 5.580 3.336 ( -2.834 10.758 0.000) 11.125 3.533 ( -2.267 24.112 0.000) 24.218 4.122 ( -1.387 -12.529 0.000) 12.606 4.383 ( 11.779 -0.812 0.000) 11.807 19.309 ( -0.070 1.456 0.000) 1.458 19.383 ( 0.783 -0.428 0.000) 0.892 41.329 ( -0.183 -0.199 0.000) 0.270 64.779 ( -6.818 -10.857 0.000) 12.820 ======================= Grid point 45 (22/140) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 3.928 -1.222 0.000) 4.114 2.204 ( 3.255 11.398 0.000) 11.853 2.551 ( -3.155 -3.983 0.000) 5.082 2.920 ( -1.148 -4.020 0.000) 4.181 3.330 ( 0.978 7.427 0.000) 7.491 3.500 ( -0.824 25.016 0.000) 25.030 4.103 ( -0.471 -10.238 0.000) 10.249 4.548 ( 4.112 -0.287 0.000) 4.122 19.308 ( -0.033 1.466 0.000) 1.467 19.395 ( 0.291 -0.445 0.000) 0.531 41.327 ( -0.065 -0.176 0.000) 0.187 64.682 ( -2.465 -11.044 0.000) 11.316 ======================= Grid point 56 (23/140) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 6.172 6.172 0.000) 8.729 2.134 ( 8.235 8.235 0.000) 11.646 2.682 ( -6.482 -6.482 0.000) 9.167 2.805 ( 4.477 4.477 0.000) 6.331 3.562 ( 2.933 2.933 0.000) 4.148 3.936 ( -7.829 -7.829 0.000) 11.072 3.982 ( 9.025 9.025 0.000) 12.763 4.081 ( 8.394 8.394 0.000) 11.872 19.332 ( 0.709 0.709 0.000) 1.002 19.364 ( 0.278 0.278 0.000) 0.394 41.329 ( -0.219 -0.219 0.000) 0.309 64.736 ( -9.958 -9.958 0.000) 14.083 ======================= Grid point 57 (24/140) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 5.403 1.786 0.000) 5.690 2.284 ( 6.574 7.268 0.000) 9.800 2.554 ( -5.633 -5.205 0.000) 7.669 2.852 ( -0.521 -2.519 0.000) 2.572 3.539 ( -2.993 8.644 0.000) 9.147 3.883 ( 1.008 -10.022 0.000) 10.073 3.995 ( -0.984 20.248 0.000) 20.272 4.368 ( 12.418 -0.653 0.000) 12.435 19.338 ( 0.022 1.297 0.000) 1.297 19.375 ( 0.681 -0.323 0.000) 0.753 41.325 ( -0.151 -0.181 0.000) 0.236 64.558 ( -7.088 -10.273 0.000) 12.481 ======================= Grid point 58 (25/140) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 2.317 -1.141 0.000) 2.583 2.398 ( 3.813 7.153 0.000) 8.106 2.467 ( -2.410 -3.984 0.000) 4.656 2.800 ( -2.884 -6.539 0.000) 7.146 3.503 ( -0.575 8.350 0.000) 8.370 3.909 ( 0.871 -8.161 0.000) 8.208 3.980 ( -0.404 21.034 0.000) 21.038 4.543 ( 4.376 -0.254 0.000) 4.383 19.337 ( -0.030 1.357 0.000) 1.357 19.386 ( 0.284 -0.389 0.000) 0.482 41.323 ( -0.053 -0.161 0.000) 0.169 64.457 ( -2.563 -10.453 0.000) 10.762 ======================= Grid point 70 (26/140) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 1.688 1.688 0.000) 2.387 2.403 ( 4.846 4.846 0.000) 6.854 2.456 ( -4.139 -4.139 0.000) 5.854 2.781 ( -4.599 -4.599 0.000) 6.504 3.667 ( 2.087 2.087 0.000) 2.952 3.746 ( -1.551 -1.551 0.000) 2.193 4.323 ( 7.130 7.130 0.000) 10.084 4.376 ( 5.752 5.752 0.000) 8.134 19.358 ( 0.548 0.548 0.000) 0.775 19.372 ( 0.145 0.145 0.000) 0.205 41.322 ( -0.125 -0.125 0.000) 0.177 64.374 ( -7.314 -7.314 0.000) 10.343 ======================= Grid point 71 (27/140) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 425 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 0.731 -0.799 0.000) 1.083 2.394 ( -1.623 -2.945 0.000) 3.363 2.496 ( 4.002 2.731 0.000) 4.845 2.675 ( -4.773 -5.409 0.000) 7.214 3.650 ( -0.869 5.680 0.000) 5.746 3.782 ( 1.635 -4.193 0.000) 4.500 4.342 ( -0.096 13.823 0.000) 13.824 4.538 ( 4.575 -0.167 0.000) 4.578 19.361 ( -0.018 0.947 0.000) 0.947 19.379 ( 0.268 -0.259 0.000) 0.373 41.320 ( -0.044 -0.111 0.000) 0.120 64.270 ( -2.645 -7.443 0.000) 7.899 ======================= Grid point 84 (28/140) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( -0.284 -0.284 0.000) 0.402 2.352 ( -1.089 -1.089 0.000) 1.540 2.534 ( 1.582 1.582 0.000) 2.238 2.585 ( -3.262 -3.262 0.000) 4.613 3.727 ( 0.767 0.767 0.000) 1.085 3.733 ( 0.147 0.147 0.000) 0.208 4.532 ( 2.706 2.706 0.000) 3.827 4.539 ( 2.041 2.041 0.000) 2.886 19.374 ( 0.207 0.207 0.000) 0.293 19.376 ( 0.042 0.042 0.000) 0.059 41.319 ( -0.040 -0.040 0.000) 0.056 64.163 ( -2.692 -2.692 0.000) 3.807 ======================= Grid point 169 (29/140) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.064 ( 0.000 0.000 3.160) 3.160 0.064 ( -0.000 -0.000 3.160) 3.160 0.992 ( -0.000 -0.000 47.837) 47.837 2.908 ( 0.000 0.000 -4.237) 4.237 2.908 ( 0.000 0.000 -4.237) 4.237 3.175 ( 0.000 -0.000 2.267) 2.267 3.175 ( 0.000 0.000 2.267) 2.267 5.052 ( -0.000 0.000 -0.675) 0.675 19.256 ( -0.000 0.000 -0.129) 0.129 19.256 ( -0.000 0.000 -0.129) 0.129 41.360 ( 0.000 0.000 -0.677) 0.677 68.111 ( 0.000 0.000 0.524) 0.524 ======================= Grid point 170 (30/140) ======================= q-point: ( 0.08 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 16.515 0.000 0.485) 16.522 0.623 ( 23.411 0.000 7.942) 24.721 1.066 ( 11.108 0.000 39.186) 40.730 2.880 ( -2.651 0.000 -3.996) 4.796 3.030 ( 10.532 0.000 -4.298) 11.375 3.155 ( -1.917 0.000 2.167) 2.893 3.408 ( 14.221 0.000 0.146) 14.222 4.932 ( -8.264 0.000 -0.131) 8.265 19.256 ( -0.036 0.000 -0.130) 0.135 19.283 ( 1.832 0.000 -1.453) 2.338 41.343 ( -0.977 0.000 -1.048) 1.433 67.213 ( -55.586 0.000 52.662) 76.571 ======================= Grid point 171 (31/140) ======================= q-point: ( 0.15 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 15.925 0.000 0.125) 15.926 0.894 ( 8.331 0.000 27.000) 28.256 1.532 ( 28.956 0.000 12.936) 31.714 2.802 ( -4.891 0.000 -3.318) 5.911 3.098 ( -3.593 0.000 1.895) 4.062 3.280 ( 11.575 0.000 -2.368) 11.815 3.607 ( 6.590 0.000 12.678) 14.289 4.801 ( -4.027 0.000 -7.118) 8.178 19.255 ( -0.064 0.000 -0.133) 0.147 19.318 ( 1.568 0.000 -1.291) 2.032 41.330 ( -0.360 0.000 -1.963) 1.996 66.346 ( -30.668 0.000 44.384) 53.948 ======================= Grid point 172 (32/140) ======================= q-point: ( 0.23 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 14.576 0.000 -0.036) 14.576 1.085 ( 10.591 0.000 21.566) 24.026 2.118 ( 27.111 0.000 5.919) 27.750 2.686 ( -6.241 0.000 -2.340) 6.666 3.011 ( -4.841 0.000 1.534) 5.078 3.382 ( -2.032 0.000 14.032) 14.178 3.796 ( 12.267 0.000 1.953) 12.422 4.761 ( -0.048 0.000 -6.319) 6.319 19.253 ( -0.077 0.000 -0.137) 0.157 19.349 ( 1.448 0.000 -0.800) 1.654 41.326 ( -0.067 0.000 -1.959) 1.960 65.845 ( -19.839 0.000 25.594) 32.383 ======================= Grid point 173 (33/140) ======================= q-point: ( 0.31 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.281 ( 12.418 0.000 -0.130) 12.419 1.319 ( 11.824 0.000 12.650) 17.316 2.555 ( -6.245 0.000 -1.274) 6.374 2.615 ( 20.495 0.000 0.679) 20.507 2.904 ( -5.404 0.000 1.189) 5.533 3.281 ( -5.906 0.000 21.465) 22.263 4.028 ( 8.749 0.000 -10.661) 13.791 4.796 ( 3.407 0.000 4.943) 6.003 19.252 ( -0.072 0.000 -0.140) 0.158 19.377 ( 1.250 0.000 -0.464) 1.333 41.326 ( 0.027 0.000 -1.425) 1.425 65.497 ( -14.389 0.000 13.326) 19.612 ======================= Grid point 174 (34/140) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 8.961 0.000 -0.181) 8.963 1.550 ( 10.077 0.000 5.188) 11.334 2.440 ( -4.671 0.000 -0.358) 4.685 2.797 ( -4.729 0.000 0.936) 4.821 2.881 ( 3.043 0.000 1.095) 3.234 3.242 ( 4.898 0.000 17.436) 18.110 4.133 ( 1.748 0.000 -17.546) 17.633 4.889 ( 5.032 0.000 16.477) 17.229 19.251 ( -0.051 0.000 -0.144) 0.153 19.399 ( 0.859 0.000 -0.259) 0.897 41.327 ( 0.038 0.000 -0.843) 0.844 65.254 ( -9.184 0.000 6.082) 11.015 ======================= Grid point 175 (35/140) ======================= q-point: ( 0.46 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( 3.442 0.000 -0.202) 3.448 1.705 ( 4.313 0.000 0.432) 4.335 2.373 ( -1.742 0.000 0.171) 1.751 2.724 ( -2.025 0.000 0.810) 2.181 2.846 ( -2.492 0.000 9.634) 9.951 3.385 ( 5.116 0.000 6.165) 8.011 4.133 ( -0.702 0.000 -18.198) 18.212 4.971 ( 2.295 0.000 21.175) 21.299 19.250 ( -0.019 0.000 -0.146) 0.147 19.411 ( 0.307 0.000 -0.160) 0.346 41.327 ( 0.016 0.000 -0.491) 0.491 65.125 ( -3.190 0.000 2.660) 4.154 ======================= Grid point 183 (36/140) ======================= q-point: ( 0.08 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 15.016 15.016 1.114) 21.265 0.729 ( 10.064 10.064 15.994) 21.409 1.164 ( 12.382 12.382 28.934) 33.820 2.993 ( 3.876 3.876 -5.324) 7.641 2.999 ( 3.615 3.615 -3.210) 6.037 3.237 ( 3.016 3.016 3.236) 5.353 3.459 ( 5.518 5.518 2.875) 8.317 4.842 ( -6.827 -6.827 -1.388) 9.754 19.262 ( 0.266 0.266 -0.107) 0.391 19.292 ( 0.930 0.930 -1.553) 2.035 41.336 ( -0.505 -0.505 -1.513) 1.673 66.786 ( -31.350 -31.350 54.633) 70.360 ======================= Grid point 184 (37/140) ======================= q-point: ( 0.15 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 10.844 10.756 10.790) 18.700 0.928 ( 9.359 7.671 17.111) 20.958 1.599 ( 26.462 7.117 11.090) 29.561 2.921 ( -4.533 10.735 -3.911) 12.292 3.183 ( 0.938 4.724 -0.128) 4.818 3.286 ( 7.528 2.543 0.430) 7.957 3.581 ( 5.964 -2.491 13.120) 14.625 4.722 ( -4.063 -6.815 -6.729) 10.403 19.263 ( -0.042 0.725 -0.125) 0.737 19.317 ( 1.384 -0.011 -1.171) 1.812 41.328 ( -0.247 -0.146 -2.061) 2.081 66.199 ( -24.553 -12.811 39.566) 48.296 ======================= Grid point 185 (38/140) ======================= q-point: ( 0.23 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 10.588 1.323 20.534) 23.141 1.157 ( 12.107 13.085 1.051) 17.858 2.145 ( 25.577 2.808 5.205) 26.251 2.814 ( -5.685 11.630 -3.139) 13.320 3.116 ( -4.995 9.392 1.937) 10.813 3.363 ( -2.346 -1.741 14.387) 14.681 3.776 ( 12.704 -1.944 1.396) 12.927 4.683 ( 0.200 -7.236 -5.411) 9.038 19.262 ( -0.098 0.778 -0.134) 0.795 19.346 ( 1.425 -0.212 -0.735) 1.617 41.325 ( -0.053 -0.068 -1.928) 1.930 65.765 ( -18.310 -7.466 23.376) 30.617 ======================= Grid point 186 (39/140) ======================= q-point: ( 0.31 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( 11.522 0.465 12.476) 16.989 1.399 ( 11.168 10.607 0.087) 15.403 2.614 ( 18.631 0.275 0.292) 18.635 2.697 ( -5.024 12.552 -2.106) 13.684 3.003 ( -5.703 9.180 1.904) 10.974 3.260 ( -5.911 -1.951 21.292) 22.183 4.011 ( 8.713 -1.639 -11.051) 14.168 4.728 ( 4.183 -6.366 5.780) 9.562 19.260 ( -0.092 0.752 -0.138) 0.770 19.374 ( 1.253 -0.236 -0.431) 1.346 41.325 ( 0.021 -0.069 -1.393) 1.395 65.435 ( -13.907 -5.868 12.465) 19.575 ======================= Grid point 187 (40/140) ======================= q-point: ( 0.38 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 9.884 -0.161 5.169) 11.156 1.603 ( 8.359 9.056 -0.115) 12.325 2.589 ( -4.321 13.326 -1.345) 14.073 2.837 ( -0.992 0.974 0.048) 1.391 2.915 ( -1.599 6.190 3.230) 7.163 3.220 ( 4.700 -1.998 16.942) 17.695 4.114 ( 1.729 -1.842 -17.288) 17.472 4.838 ( 5.741 -4.795 16.403) 18.028 19.258 ( -0.063 0.726 -0.141) 0.742 19.396 ( 0.864 -0.231 -0.242) 0.926 41.326 ( 0.032 -0.084 -0.837) 0.842 65.198 ( -9.010 -5.305 5.852) 11.982 ======================= Grid point 188 (41/140) ======================= q-point: ( 0.46 0.08 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 4.197 -0.448 0.492) 4.250 1.727 ( 3.360 8.353 -0.195) 9.006 2.525 ( -1.701 13.661 -0.655) 13.782 2.770 ( -2.545 2.579 1.716) 4.009 2.865 ( -2.119 3.799 9.744) 10.670 3.356 ( 4.817 -2.684 6.117) 8.235 4.116 ( -0.582 -1.676 -17.440) 17.530 4.930 ( 2.527 -3.877 20.316) 20.837 19.257 ( -0.022 0.712 -0.143) 0.727 19.408 ( 0.308 -0.225 -0.149) 0.410 41.326 ( 0.013 -0.093 -0.503) 0.511 65.072 ( -3.144 -5.109 2.694) 6.576 ======================= Grid point 197 (42/140) ======================= q-point: ( 0.15 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 6.026 6.026 25.111) 26.517 1.228 ( 13.732 13.732 1.458) 19.475 1.847 ( 16.870 16.870 7.011) 24.866 3.166 ( 3.596 3.596 -0.104) 5.087 3.186 ( 4.969 4.969 -6.814) 9.789 3.428 ( 6.384 6.384 4.518) 10.096 3.523 ( -0.556 -0.556 15.237) 15.257 4.573 ( -6.457 -6.457 -6.799) 11.385 19.278 ( 0.509 0.509 -0.056) 0.722 19.322 ( 0.601 0.601 -0.946) 1.272 41.325 ( -0.116 -0.116 -2.082) 2.089 65.889 ( -16.232 -16.232 28.729) 36.774 ======================= Grid point 198 (43/140) ======================= q-point: ( 0.23 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 9.212 4.323 19.170) 21.703 1.468 ( 10.315 15.438 1.206) 18.606 2.244 ( 20.310 7.075 3.196) 21.744 3.093 ( -4.538 12.638 -2.174) 13.603 3.300 ( -0.173 0.909 6.361) 6.428 3.376 ( -5.726 10.768 9.695) 15.580 3.725 ( 13.791 -2.586 0.177) 14.032 4.494 ( -0.707 -10.255 -3.375) 10.819 19.282 ( 0.008 1.130 -0.088) 1.133 19.342 ( 1.229 -0.151 -0.620) 1.385 41.324 ( -0.045 -0.087 -1.787) 1.790 65.560 ( -15.429 -11.939 18.173) 26.661 ======================= Grid point 199 (44/140) ======================= q-point: ( 0.31 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 10.227 2.421 11.690) 15.720 1.667 ( 9.154 14.273 0.595) 16.967 2.628 ( 15.791 1.293 -0.502) 15.851 2.996 ( -4.689 13.025 -1.123) 13.889 3.218 ( -5.625 -0.360 16.848) 17.766 3.261 ( -5.471 15.734 4.581) 17.277 3.963 ( 8.132 -2.958 -11.788) 14.623 4.552 ( 6.146 -10.209 7.805) 14.245 19.281 ( -0.102 1.260 -0.117) 1.269 19.368 ( 1.225 -0.347 -0.364) 1.324 41.323 ( -0.001 -0.111 -1.291) 1.296 65.267 ( -12.831 -10.115 10.334) 19.332 ======================= Grid point 200 (45/140) ======================= q-point: ( 0.38 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 8.740 0.500 5.082) 10.122 1.839 ( 7.300 12.942 0.092) 14.859 2.806 ( 0.064 -0.735 2.129) 2.254 2.916 ( -3.103 12.506 -2.924) 13.213 3.140 ( -3.717 11.144 11.383) 16.358 3.191 ( 2.722 4.665 7.972) 9.629 4.055 ( 1.615 -3.931 -15.827) 16.387 4.707 ( 7.640 -7.476 15.411) 18.755 19.279 ( -0.083 1.259 -0.128) 1.268 19.390 ( 0.866 -0.379 -0.202) 0.966 41.323 ( 0.012 -0.142 -0.815) 0.828 65.045 ( -8.586 -9.340 5.290) 13.745 ======================= Grid point 201 (46/140) ======================= q-point: ( 0.46 0.15 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 3.740 -0.878 0.793) 3.922 1.950 ( 3.082 12.438 -0.216) 12.816 2.749 ( -2.647 -0.448 8.439) 8.855 2.858 ( -1.835 11.937 -3.366) 12.538 3.076 ( -1.765 16.530 7.973) 18.437 3.293 ( 3.781 -2.187 4.657) 6.385 4.063 ( -0.235 -3.599 -14.794) 15.227 4.824 ( 3.115 -6.018 17.311) 18.590 19.278 ( -0.030 1.246 -0.133) 1.253 19.402 ( 0.311 -0.380 -0.123) 0.506 41.324 ( 0.006 -0.161 -0.533) 0.557 64.924 ( -3.029 -9.044 2.818) 9.945 ======================= Grid point 211 (47/140) ======================= q-point: ( 0.23 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 6.930 6.930 15.183) 18.071 1.746 ( 11.366 11.366 1.558) 16.149 2.439 ( 11.490 11.490 0.520) 16.257 3.157 ( -4.140 -4.140 16.671) 17.669 3.376 ( 4.222 4.222 -4.985) 7.779 3.598 ( 4.449 4.449 -0.888) 6.354 3.743 ( 8.469 8.469 2.614) 12.259 4.311 ( -5.898 -5.898 0.324) 8.348 19.303 ( 0.679 0.679 -0.011) 0.961 19.344 ( 0.477 0.477 -0.516) 0.850 41.322 ( -0.070 -0.070 -1.496) 1.500 65.297 ( -13.188 -13.188 12.504) 22.455 ======================= Grid point 212 (48/140) ======================= q-point: ( 0.31 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 7.662 4.016 9.934) 13.173 1.944 ( 8.328 12.042 1.229) 14.693 2.674 ( 9.923 3.220 -1.676) 10.566 3.051 ( -5.038 -3.908 19.661) 20.669 3.368 ( -3.648 10.848 -3.641) 12.010 3.614 ( -1.114 15.688 1.103) 15.766 3.910 ( 4.171 -0.239 -8.943) 9.871 4.337 ( 8.710 -10.000 9.551) 16.343 19.309 ( 0.028 1.357 -0.061) 1.358 19.361 ( 1.049 -0.256 -0.311) 1.123 41.321 ( -0.043 -0.117 -1.119) 1.126 65.037 ( -11.760 -11.878 7.842) 18.463 ======================= Grid point 213 (49/140) ======================= q-point: ( 0.38 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 6.430 1.059 4.744) 8.060 2.098 ( 6.647 11.617 0.582) 13.397 2.769 ( -1.357 -2.108 3.770) 4.527 2.995 ( -0.447 -2.904 13.802) 14.111 3.297 ( -1.773 10.854 -2.186) 11.213 3.569 ( -2.533 21.365 2.866) 21.705 3.955 ( 1.193 -5.454 -11.236) 12.547 4.554 ( 10.005 -6.936 11.763) 16.929 19.308 ( -0.082 1.475 -0.100) 1.480 19.381 ( 0.839 -0.409 -0.162) 0.948 41.320 ( -0.021 -0.162 -0.774) 0.791 64.830 ( -8.104 -11.197 4.663) 14.588 ======================= Grid point 214 (50/140) ======================= q-point: ( 0.46 0.23 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.664 ( 2.693 -1.037 1.180) 3.118 2.204 ( 3.106 11.600 0.026) 12.009 2.706 ( -2.578 -2.652 9.581) 10.270 2.975 ( -1.270 -1.566 8.302) 8.543 3.304 ( 1.160 6.998 -0.963) 7.158 3.531 ( -1.008 22.789 2.485) 22.947 3.969 ( 0.284 -5.354 -9.970) 11.320 4.700 ( 3.771 -5.611 11.752) 13.558 19.306 ( -0.036 1.479 -0.113) 1.484 19.393 ( 0.309 -0.430 -0.093) 0.537 41.320 ( -0.006 -0.188 -0.571) 0.601 64.715 ( -2.890 -10.909 3.066) 11.694 ======================= Grid point 225 (51/140) ======================= q-point: ( 0.31 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 4.396 4.396 7.184) 9.501 2.151 ( 8.255 8.255 1.592) 11.782 2.740 ( 2.142 2.142 -0.700) 3.109 2.962 ( -3.743 -3.743 20.268) 20.948 3.532 ( 3.384 3.384 -2.869) 5.580 3.726 ( 0.252 0.252 -10.794) 10.800 4.087 ( 7.931 7.931 0.487) 11.227 4.191 ( 1.583 1.583 10.986) 11.212 19.332 ( 0.707 0.707 0.000) 1.000 19.361 ( 0.329 0.329 -0.272) 0.538 41.319 ( -0.096 -0.096 -0.909) 0.919 64.798 ( -10.977 -10.977 5.682) 16.532 ======================= Grid point 226 (52/140) ======================= q-point: ( 0.38 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( 3.553 1.192 3.963) 5.454 2.297 ( 6.262 7.637 1.323) 9.964 2.724 ( -3.284 -2.393 7.856) 8.844 2.916 ( -1.522 -4.061 13.345) 14.032 3.510 ( -2.629 9.207 -2.745) 9.960 3.786 ( 4.026 -4.620 -6.817) 9.166 4.039 ( -3.521 17.651 2.225) 18.136 4.436 ( 11.827 -4.525 6.003) 14.013 19.337 ( -0.005 1.321 -0.058) 1.323 19.374 ( 0.739 -0.315 -0.138) 0.815 41.317 ( -0.060 -0.143 -0.720) 0.736 64.603 ( -7.702 -10.501 4.175) 13.675 ======================= Grid point 227 (53/140) ======================= q-point: ( 0.46 0.31 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 1.428 -0.986 1.576) 2.344 2.404 ( 3.567 7.548 0.671) 8.376 2.652 ( -2.641 -2.432 10.404) 11.006 2.877 ( -1.658 -6.175 13.181) 14.650 3.480 ( -0.437 8.703 -2.143) 8.973 3.849 ( 1.780 -4.944 -5.055) 7.292 3.988 ( -1.389 19.662 0.520) 19.718 4.604 ( 4.242 -3.709 5.379) 7.790 19.336 ( -0.036 1.371 -0.085) 1.374 19.385 ( 0.301 -0.380 -0.070) 0.489 41.316 ( -0.020 -0.171 -0.607) 0.631 64.493 ( -2.766 -10.280 3.415) 11.180 ======================= Grid point 239 (54/140) ======================= q-point: ( 0.38 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 0.914 0.914 2.815) 3.098 2.421 ( 4.911 4.911 1.778) 7.169 2.669 ( -2.869 -2.869 11.806) 12.484 2.833 ( -4.158 -4.158 12.216) 13.558 3.650 ( 2.277 2.277 -1.691) 3.637 3.704 ( -0.024 -0.024 -3.705) 3.705 4.365 ( 5.019 5.019 3.662) 7.987 4.368 ( 5.509 5.509 -0.832) 7.835 19.358 ( 0.542 0.542 -0.018) 0.766 19.371 ( 0.173 0.173 -0.125) 0.276 41.315 ( -0.096 -0.096 -0.667) 0.680 64.415 ( -7.430 -7.430 3.886) 11.204 ======================= Grid point 240 (55/140) ======================= q-point: ( 0.46 0.38 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.625 ( 0.343 -0.709 1.887) 2.045 2.511 ( 3.710 3.139 1.622) 5.123 2.611 ( -2.583 -1.549 9.844) 10.295 2.755 ( -2.688 -5.369 16.807) 17.848 3.633 ( -0.760 5.932 -1.612) 6.193 3.758 ( 1.888 -3.276 -2.191) 4.370 4.335 ( -0.725 13.387 -0.659) 13.423 4.547 ( 4.522 -1.891 0.835) 4.972 19.361 ( -0.026 0.959 -0.058) 0.961 19.378 ( 0.285 -0.254 -0.057) 0.386 41.313 ( -0.034 -0.117 -0.634) 0.645 64.309 ( -2.679 -7.297 3.764) 8.637 ======================= Grid point 253 (56/140) ======================= q-point: ( 0.46 0.46 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -0.258 -0.258 2.054) 2.086 2.555 ( 1.620 1.620 1.996) 3.038 2.585 ( -1.218 -1.218 5.553) 5.814 2.671 ( -2.448 -2.448 23.204) 23.461 3.714 ( 0.814 0.814 -1.240) 1.692 3.719 ( 0.346 0.346 -1.370) 1.455 4.522 ( 2.145 2.145 -0.999) 3.193 4.524 ( 1.962 1.962 -1.469) 3.139 19.374 ( 0.204 0.204 -0.040) 0.291 19.375 ( 0.051 0.051 -0.053) 0.089 41.312 ( -0.042 -0.042 -0.647) 0.650 64.205 ( -2.635 -2.635 3.984) 5.455 ======================= Grid point 338 (57/140) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.125 ( -0.000 0.000 2.839) 2.839 0.125 ( 0.000 -0.000 2.839) 2.839 1.880 ( -0.000 0.000 40.022) 40.022 2.813 ( 0.000 0.000 -4.867) 4.867 2.813 ( 0.000 0.000 -4.867) 4.867 3.218 ( 0.000 0.000 1.803) 1.803 3.218 ( 0.000 0.000 1.803) 1.803 5.030 ( 0.000 0.000 -1.564) 1.564 19.253 ( 0.000 -0.000 -0.198) 0.198 19.253 ( 0.000 -0.000 -0.198) 0.198 41.342 ( 0.000 0.000 -1.026) 1.026 68.124 ( 0.000 0.000 0.796) 0.796 ======================= Grid point 339 (58/140) ======================= q-point: ( 0.08 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 15.678 0.000 0.801) 15.698 0.715 ( 31.727 0.000 3.460) 31.915 1.872 ( 0.304 0.000 37.773) 37.774 2.790 ( -2.185 0.000 -4.632) 5.122 2.922 ( 9.824 0.000 -5.913) 11.467 3.197 ( -2.015 0.000 1.795) 2.699 3.417 ( 17.028 0.000 0.571) 17.037 4.935 ( -8.475 0.000 0.142) 8.476 19.253 ( -0.039 0.000 -0.199) 0.203 19.266 ( 1.192 0.000 -0.484) 1.287 41.326 ( -1.309 0.000 -0.817) 1.543 67.766 ( -30.959 0.000 12.764) 33.487 ======================= Grid point 340 (59/140) ======================= q-point: ( 0.15 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 15.629 0.000 0.192) 15.630 1.268 ( 20.086 0.000 11.038) 22.919 1.953 ( 9.401 0.000 26.146) 27.784 2.726 ( -4.006 0.000 -3.940) 5.619 3.137 ( -3.792 0.000 1.750) 4.177 3.172 ( 13.483 0.000 -7.433) 15.396 3.796 ( 17.142 0.000 5.220) 17.919 4.735 ( -9.153 0.000 0.747) 9.183 19.251 ( -0.068 0.000 -0.203) 0.215 19.297 ( 1.697 0.000 -0.757) 1.858 41.301 ( -0.848 0.000 -0.881) 1.223 67.041 ( -36.381 0.000 23.609) 43.370 ======================= Grid point 341 (60/140) ======================= q-point: ( 0.23 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 14.416 0.000 -0.081) 14.416 1.518 ( 6.323 0.000 19.773) 20.760 2.267 ( 18.838 0.000 8.073) 20.495 2.631 ( -5.078 0.000 -2.858) 5.827 3.044 ( -5.106 0.000 1.639) 5.363 3.436 ( 11.425 0.000 -7.308) 13.562 4.000 ( 0.400 0.000 14.938) 14.944 4.678 ( 6.244 0.000 -0.764) 6.290 19.250 ( -0.082 0.000 -0.209) 0.225 19.333 ( 1.741 0.000 -0.696) 1.875 41.293 ( 0.060 0.000 -1.057) 1.058 66.344 ( -30.930 0.000 21.035) 37.405 ======================= Grid point 342 (61/140) ======================= q-point: ( 0.31 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.278 ( 12.331 0.000 -0.224) 12.333 1.606 ( 3.206 0.000 14.696) 15.041 2.525 ( -5.054 0.000 -1.573) 5.293 2.633 ( 15.475 0.000 0.109) 15.476 2.932 ( -5.665 0.000 1.468) 5.852 3.618 ( 5.797 0.000 -0.199) 5.801 3.893 ( -6.918 0.000 8.781) 11.179 4.927 ( 14.724 0.000 7.604) 16.571 19.248 ( -0.077 0.000 -0.215) 0.228 19.366 ( 1.500 0.000 -0.492) 1.579 41.301 ( 0.536 0.000 -0.862) 1.015 65.784 ( -23.449 0.000 13.395) 27.005 ======================= Grid point 343 (62/140) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 8.923 0.000 -0.289) 8.928 1.663 ( 2.344 0.000 5.370) 5.859 2.432 ( -3.768 0.000 -0.395) 3.789 2.821 ( -4.913 0.000 1.292) 5.080 2.872 ( 7.488 0.000 -2.079) 7.771 3.653 ( -1.329 0.000 18.707) 18.754 3.821 ( 0.020 0.000 -10.416) 10.416 5.204 ( 11.291 0.000 14.509) 18.385 19.247 ( -0.055 0.000 -0.220) 0.227 19.393 ( 1.019 0.000 -0.301) 1.062 41.312 ( 0.526 0.000 -0.432) 0.680 65.389 ( -14.830 0.000 6.481) 16.184 ======================= Grid point 344 (63/140) ======================= q-point: ( 0.46 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.629 ( 3.432 0.000 -0.311) 3.446 1.698 ( 0.956 0.000 -1.459) 1.745 2.378 ( -1.406 0.000 0.316) 1.441 2.745 ( -2.088 0.000 1.183) 2.400 2.953 ( 1.302 0.000 0.372) 1.354 3.637 ( -0.035 0.000 17.468) 17.469 3.832 ( 0.331 0.000 -11.460) 11.465 5.366 ( 4.110 0.000 17.797) 18.265 19.246 ( -0.020 0.000 -0.223) 0.224 19.407 ( 0.361 0.000 -0.193) 0.409 41.320 ( 0.209 0.000 -0.105) 0.234 65.183 ( -5.100 0.000 2.615) 5.731 ======================= Grid point 352 (64/140) ======================= q-point: ( 0.08 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 15.216 15.216 1.461) 21.568 0.886 ( 18.614 18.614 4.554) 26.715 1.871 ( 0.775 0.775 35.230) 35.247 2.881 ( 3.135 3.135 -5.543) 7.098 2.909 ( 4.011 4.011 -5.307) 7.768 3.294 ( 3.637 3.637 2.345) 5.653 3.479 ( 9.777 9.777 -0.131) 13.828 4.849 ( -7.812 -7.812 1.347) 11.129 19.259 ( 0.293 0.293 -0.164) 0.445 19.271 ( 0.732 0.732 -0.675) 1.236 41.314 ( -0.925 -0.925 -0.792) 1.529 67.479 ( -25.363 -25.363 19.082) 40.629 ======================= Grid point 353 (65/140) ======================= q-point: ( 0.15 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 11.883 17.735 1.130) 21.378 1.307 ( 16.859 3.836 12.164) 21.140 1.963 ( 9.855 1.591 23.224) 25.279 2.830 ( -3.780 9.457 -4.769) 11.246 3.129 ( 10.843 -1.546 -5.423) 12.222 3.289 ( -0.912 10.848 0.662) 10.907 3.785 ( 15.644 -0.732 5.780) 16.694 4.662 ( -8.563 -6.648 1.427) 10.934 19.260 ( -0.063 0.776 -0.199) 0.804 19.297 ( 1.585 0.034 -0.771) 1.763 41.297 ( -0.588 -0.351 -0.968) 1.186 66.862 ( -31.993 -16.335 24.105) 43.260 ======================= Grid point 354 (66/140) ======================= q-point: ( 0.23 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 12.023 14.071 0.548) 18.517 1.520 ( 5.582 0.412 19.531) 20.318 2.275 ( 18.224 0.913 6.845) 19.489 2.741 ( -4.702 10.035 -3.809) 11.718 3.158 ( -4.610 9.992 2.013) 11.186 3.431 ( 10.712 -0.069 -6.811) 12.694 3.973 ( 0.105 -2.543 15.401) 15.610 4.615 ( 6.690 -5.822 -0.165) 8.870 19.258 ( -0.102 0.791 -0.208) 0.825 19.331 ( 1.702 -0.128 -0.665) 1.832 41.292 ( 0.133 -0.085 -1.105) 1.116 66.232 ( -28.615 -10.454 20.222) 36.566 ======================= Grid point 355 (67/140) ======================= q-point: ( 0.31 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 10.874 11.122 0.121) 15.555 1.601 ( 3.113 -0.226 14.237) 14.575 2.622 ( 11.418 0.937 -0.369) 11.462 2.647 ( -1.422 9.184 -2.636) 9.660 3.046 ( -5.722 10.630 2.190) 12.269 3.607 ( 5.614 -0.991 0.585) 5.731 3.868 ( -6.484 -2.365 8.691) 11.098 4.870 ( 14.830 -5.410 7.826) 17.619 19.256 ( -0.095 0.761 -0.211) 0.796 19.364 ( 1.487 -0.180 -0.465) 1.569 41.300 ( 0.524 -0.055 -0.887) 1.031 65.707 ( -22.262 -7.308 12.847) 26.721 ======================= Grid point 356 (68/140) ======================= q-point: ( 0.38 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 8.169 9.257 -0.154) 12.347 1.658 ( 2.439 -0.288 5.307) 5.847 2.557 ( -3.463 11.330 -1.618) 11.958 2.824 ( 2.626 -0.768 -1.769) 3.258 2.960 ( -0.687 9.444 1.556) 9.595 3.636 ( -1.578 -1.668 19.738) 19.871 3.810 ( 0.546 -1.094 -10.472) 10.543 5.148 ( 11.287 -5.367 14.155) 18.882 19.254 ( -0.066 0.735 -0.215) 0.769 19.391 ( 1.014 -0.197 -0.283) 1.071 41.311 ( 0.498 -0.105 -0.466) 0.690 65.329 ( -14.240 -5.661 6.373) 16.597 ======================= Grid point 357 (69/140) ======================= q-point: ( 0.46 0.08 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 1.029 -0.079 -1.126) 1.527 1.721 ( 3.228 8.311 -0.362) 8.923 2.507 ( -1.302 11.742 -0.960) 11.852 2.793 ( -2.009 3.229 0.661) 3.860 2.988 ( 1.021 4.709 1.473) 5.039 3.617 ( -0.114 -1.916 18.335) 18.435 3.826 ( 0.462 -0.548 -11.101) 11.125 5.309 ( 4.099 -5.397 17.125) 18.417 19.254 ( -0.024 0.721 -0.218) 0.753 19.405 ( 0.360 -0.202 -0.180) 0.450 41.318 ( 0.197 -0.148 -0.154) 0.290 65.131 ( -4.918 -4.932 2.769) 7.495 ======================= Grid point 366 (70/140) ======================= q-point: ( 0.15 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 13.905 13.905 1.946) 19.761 1.422 ( 6.896 6.896 16.476) 19.147 2.059 ( 8.751 8.751 13.727) 18.483 3.050 ( 4.873 4.873 -6.495) 9.470 3.103 ( 5.053 5.053 -5.501) 9.018 3.504 ( 6.372 6.372 3.020) 9.504 3.808 ( 4.750 4.750 9.911) 11.973 4.500 ( -7.647 -7.647 1.383) 10.903 19.276 ( 0.544 0.544 -0.085) 0.774 19.303 ( 0.770 0.770 -0.838) 1.374 41.291 ( -0.172 -0.172 -1.148) 1.174 66.436 ( -23.612 -23.612 22.637) 40.343 ======================= Grid point 367 (71/140) ======================= q-point: ( 0.23 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 9.059 14.805 3.631) 17.733 1.546 ( 4.811 3.248 16.330) 17.331 2.318 ( 15.107 3.775 3.536) 15.968 2.999 ( -3.885 13.980 -5.551) 15.536 3.316 ( 7.920 1.155 -3.498) 8.734 3.529 ( -0.461 12.696 1.105) 12.752 3.899 ( -0.792 -4.626 16.773) 17.417 4.462 ( 6.785 -8.242 1.035) 10.726 19.280 ( -0.048 1.233 -0.152) 1.243 19.328 ( 1.515 -0.096 -0.626) 1.642 41.291 ( 0.228 0.005 -1.174) 1.196 65.944 ( -23.472 -16.788 17.616) 33.810 ======================= Grid point 368 (72/140) ======================= q-point: ( 0.31 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.605 ( 2.928 0.873 12.547) 12.914 1.684 ( 8.312 14.932 1.126) 17.127 2.615 ( 12.589 -0.092 -1.367) 12.663 2.917 ( -3.955 14.722 -4.682) 15.947 3.331 ( -4.291 15.274 2.986) 16.144 3.588 ( 3.787 0.142 4.083) 5.571 3.801 ( -5.138 -3.989 7.675) 10.061 4.717 ( 14.800 -9.112 8.196) 19.215 19.278 ( -0.120 1.303 -0.186) 1.321 19.360 ( 1.434 -0.282 -0.408) 1.518 41.299 ( 0.457 -0.042 -0.925) 1.033 65.499 ( -19.348 -12.417 11.333) 25.631 ======================= Grid point 369 (73/140) ======================= q-point: ( 0.38 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 2.205 0.163 5.023) 5.488 1.842 ( 6.768 13.401 0.254) 15.015 2.796 ( 4.151 -1.734 -2.550) 5.171 2.844 ( -2.695 15.340 -3.456) 15.954 3.238 ( -3.539 16.826 2.953) 17.446 3.590 ( -2.156 -2.558 22.309) 22.558 3.779 ( 1.785 -1.819 -10.250) 10.562 4.993 ( 11.215 -9.336 12.918) 19.489 19.276 ( -0.091 1.284 -0.196) 1.302 19.385 ( 0.998 -0.332 -0.241) 1.079 41.308 ( 0.412 -0.164 -0.549) 0.705 65.167 ( -12.715 -9.867 6.104) 17.213 ======================= Grid point 370 (74/140) ======================= q-point: ( 0.46 0.15 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.691 ( 0.952 -0.270 -0.383) 1.061 1.945 ( 2.832 12.592 -0.241) 12.909 2.785 ( -1.441 8.255 -2.923) 8.875 2.835 ( -0.255 6.675 -0.034) 6.680 3.199 ( -0.675 15.332 2.692) 15.582 3.564 ( -0.327 -2.965 20.800) 21.013 3.809 ( 0.792 -1.076 -9.968) 10.057 5.153 ( 4.062 -9.433 15.008) 18.186 19.274 ( -0.033 1.266 -0.200) 1.282 19.399 ( 0.356 -0.346 -0.149) 0.519 41.314 ( 0.162 -0.251 -0.282) 0.410 64.989 ( -4.437 -8.677 3.219) 10.264 ======================= Grid point 380 (75/140) ======================= q-point: ( 0.23 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.583 ( 2.403 2.403 15.304) 15.677 1.787 ( 11.441 11.441 2.351) 16.350 2.444 ( 8.361 8.361 -0.528) 11.836 3.260 ( 5.146 5.146 -6.027) 9.449 3.297 ( 4.090 4.090 -4.425) 7.283 3.789 ( -4.851 -4.851 19.854) 21.006 3.795 ( 7.510 7.510 2.334) 10.874 4.348 ( 0.147 0.147 3.444) 3.450 19.302 ( 0.699 0.699 -0.016) 0.989 19.332 ( 0.629 0.629 -0.618) 1.083 41.293 ( 0.190 0.190 -1.122) 1.154 65.576 ( -18.286 -18.286 13.576) 29.208 ======================= Grid point 381 (76/140) ======================= q-point: ( 0.31 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 1.968 1.341 10.179) 10.454 1.977 ( 7.641 12.853 1.987) 15.084 2.631 ( 8.766 1.868 -2.892) 9.418 3.211 ( -3.385 13.208 -4.474) 14.350 3.474 ( 5.760 -1.022 2.479) 6.353 3.677 ( -4.145 -2.178 15.800) 16.479 3.809 ( -3.912 14.479 -0.988) 15.031 4.518 ( 13.353 -9.506 8.352) 18.396 19.307 ( -0.047 1.452 -0.109) 1.457 19.354 ( 1.269 -0.233 -0.371) 1.343 41.299 ( 0.303 0.025 -0.910) 0.960 65.219 ( -15.946 -14.295 9.261) 23.332 ======================= Grid point 382 (77/140) ======================= q-point: ( 0.38 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.663 ( 1.421 0.412 4.473) 4.711 2.115 ( 5.814 12.488 1.064) 13.816 2.760 ( 3.153 -1.536 -2.521) 4.320 3.148 ( -2.411 13.625 -2.672) 14.093 3.491 ( -1.956 -0.443 17.493) 17.608 3.641 ( -1.428 11.386 7.288) 13.594 3.758 ( 0.319 3.564 -7.226) 8.063 4.782 ( 10.981 -10.782 10.468) 18.612 19.305 ( -0.105 1.519 -0.155) 1.531 19.378 ( 0.959 -0.372 -0.198) 1.048 41.305 ( 0.267 -0.165 -0.636) 0.709 64.941 ( -10.786 -11.677 5.800) 16.921 ======================= Grid point 383 (78/140) ======================= q-point: ( 0.46 0.23 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( 0.581 -0.326 0.653) 0.933 2.206 ( 2.605 12.166 0.192) 12.443 2.774 ( -0.624 -2.284 -0.272) 2.383 3.117 ( -0.683 13.488 -0.628) 13.520 3.466 ( -0.405 -0.032 14.981) 14.987 3.607 ( -1.120 16.728 8.697) 18.887 3.783 ( 0.951 -1.372 -7.905) 8.079 4.939 ( 4.005 -10.939 11.270) 16.208 19.303 ( -0.042 1.511 -0.168) 1.521 19.391 ( 0.348 -0.399 -0.115) 0.542 41.309 ( 0.105 -0.285 -0.448) 0.541 64.789 ( -3.809 -10.382 3.909) 11.729 ======================= Grid point 394 (79/140) ======================= q-point: ( 0.31 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 1.062 1.062 6.925) 7.086 2.195 ( 8.354 8.354 2.671) 12.112 2.690 ( 3.302 3.302 -3.631) 5.915 3.405 ( 0.446 0.446 11.189) 11.207 3.457 ( 4.287 4.287 -4.337) 7.455 3.600 ( -2.322 -2.322 7.821) 8.482 4.097 ( 6.969 6.969 0.479) 9.868 4.394 ( 1.381 1.381 9.121) 9.328 19.332 ( 0.703 0.703 0.003) 0.994 19.354 ( 0.436 0.436 -0.366) 0.717 41.300 ( 0.085 0.085 -0.820) 0.829 64.935 ( -12.958 -12.958 7.186) 19.683 ======================= Grid point 395 (80/140) ======================= q-point: ( 0.38 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 0.550 0.241 3.724) 3.772 2.334 ( 5.560 8.578 2.259) 10.469 2.737 ( 0.705 -0.798 -2.073) 2.331 3.360 ( -2.432 3.907 14.774) 15.474 3.475 ( -1.593 3.543 8.001) 8.894 3.660 ( 5.326 -2.334 -4.831) 7.560 4.070 ( -4.415 17.378 1.134) 17.966 4.572 ( 10.375 -9.124 6.931) 15.458 19.335 ( -0.066 1.383 -0.094) 1.387 19.370 ( 0.870 -0.303 -0.174) 0.937 41.302 ( 0.090 -0.125 -0.695) 0.712 64.706 ( -8.961 -10.815 5.576) 15.112 ======================= Grid point 396 (81/140) ======================= q-point: ( 0.46 0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 0.169 -0.344 1.687) 1.730 2.423 ( 2.725 8.621 1.168) 9.116 2.723 ( -1.193 -2.500 0.622) 2.839 3.323 ( -0.976 3.860 17.373) 17.823 3.456 ( -0.292 3.762 6.860) 7.829 3.741 ( 2.163 -1.853 -5.147) 5.882 4.000 ( -1.937 18.002 0.927) 18.130 4.726 ( 3.974 -9.403 6.158) 11.922 19.334 ( -0.047 1.408 -0.126) 1.415 19.383 ( 0.336 -0.360 -0.090) 0.501 41.303 ( 0.038 -0.252 -0.607) 0.658 64.579 ( -3.195 -9.706 4.711) 11.252 ======================= Grid point 408 (82/140) ======================= q-point: ( 0.38 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( -0.023 -0.023 2.971) 2.971 2.470 ( 5.059 5.059 3.004) 7.760 2.718 ( -1.393 -1.393 -0.550) 2.045 3.345 ( -1.973 -1.973 29.066) 29.199 3.604 ( 2.782 2.782 -2.746) 4.797 3.624 ( 1.857 1.857 -3.495) 4.371 4.345 ( 4.884 4.884 -1.346) 7.037 4.449 ( 1.307 1.307 4.376) 4.750 19.358 ( 0.525 0.525 -0.024) 0.743 19.368 ( 0.239 0.239 -0.175) 0.381 41.300 ( -0.072 -0.072 -0.720) 0.728 64.513 ( -7.582 -7.582 5.464) 12.034 ======================= Grid point 409 (83/140) ======================= q-point: ( 0.46 0.38 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -0.059 -0.267 2.495) 2.510 2.554 ( 2.935 4.175 2.521) 5.692 2.677 ( -2.137 -1.961 1.697) 3.360 3.314 ( -0.797 -1.698 30.590) 30.647 3.591 ( -0.475 6.373 -2.240) 6.771 3.704 ( 2.253 -1.554 -2.978) 4.045 4.316 ( -1.688 12.240 -1.160) 12.410 4.568 ( 3.993 -5.771 1.110) 7.105 19.359 ( -0.045 0.990 -0.085) 0.994 19.377 ( 0.321 -0.245 -0.077) 0.411 41.299 ( -0.023 -0.170 -0.726) 0.746 64.406 ( -2.720 -6.846 5.430) 9.152 ======================= Grid point 422 (84/140) ======================= q-point: ( 0.46 0.46 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -0.100 -0.100 2.935) 2.939 2.609 ( 1.696 1.696 3.256) 4.044 2.642 ( -1.447 -1.447 2.797) 3.465 3.288 ( -0.692 -0.692 32.404) 32.419 3.681 ( 0.962 0.962 -1.918) 2.351 3.683 ( 0.786 0.786 -2.043) 2.326 4.484 ( 1.747 1.747 -2.389) 3.437 4.494 ( 0.701 0.701 -1.634) 1.911 19.373 ( 0.195 0.195 -0.057) 0.282 19.374 ( 0.074 0.074 -0.075) 0.128 41.296 ( -0.059 -0.059 -0.788) 0.792 64.308 ( -2.464 -2.464 5.856) 6.815 ======================= Grid point 507 (85/140) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.174 ( 0.000 0.000 2.028) 2.028 0.174 ( 0.000 0.000 2.028) 2.028 2.561 ( 0.000 0.000 27.353) 27.353 2.725 ( 0.000 0.000 -3.687) 3.687 2.725 ( 0.000 0.000 -3.687) 3.687 3.245 ( 0.000 0.000 0.946) 0.946 3.245 ( 0.000 0.000 0.946) 0.946 4.991 ( 0.000 0.000 -2.201) 2.201 19.249 ( 0.000 0.000 -0.174) 0.174 19.249 ( 0.000 0.000 -0.174) 0.174 41.322 ( -0.000 0.000 -0.892) 0.892 68.140 ( 0.000 0.000 0.692) 0.692 ======================= Grid point 508 (86/140) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 14.689 0.000 0.749) 14.708 0.773 ( 34.124 0.000 2.287) 34.201 2.515 ( -3.851 0.000 25.070) 25.364 2.706 ( -1.765 0.000 -3.498) 3.918 2.816 ( 8.189 0.000 -3.846) 9.047 3.224 ( -1.997 0.000 0.968) 2.219 3.426 ( 16.422 0.000 0.266) 16.424 4.931 ( -5.597 0.000 -0.599) 5.629 19.249 ( -0.041 0.000 -0.175) 0.180 19.259 ( 0.958 0.000 -0.245) 0.989 41.311 ( -0.943 0.000 -0.625) 1.131 67.915 ( -20.915 0.000 3.958) 21.286 ======================= Grid point 509 (87/140) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 15.248 0.000 0.164) 15.249 1.416 ( 27.512 0.000 4.832) 27.934 2.426 ( -4.201 0.000 18.612) 19.080 2.655 ( -3.198 0.000 -2.950) 4.351 3.029 ( 11.749 0.000 -5.566) 13.000 3.164 ( -3.789 0.000 1.018) 3.923 3.851 ( 23.045 0.000 1.273) 23.080 4.784 ( -7.652 0.000 2.963) 8.206 19.247 ( -0.073 0.000 -0.179) 0.193 19.286 ( 1.604 0.000 -0.352) 1.642 41.291 ( -0.771 0.000 -0.220) 0.802 67.348 ( -32.500 0.000 8.932) 33.705 ======================= Grid point 510 (88/140) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 14.224 0.000 -0.101) 14.224 1.840 ( 11.350 0.000 12.247) 16.698 2.395 ( 3.501 0.000 3.523) 4.966 2.580 ( -3.992 0.000 -2.111) 4.516 3.072 ( -5.151 0.000 1.059) 5.259 3.269 ( 11.125 0.000 -6.725) 13.000 4.235 ( 8.307 0.000 7.795) 11.391 4.726 ( 7.467 0.000 4.399) 8.667 19.246 ( -0.088 0.000 -0.184) 0.204 19.322 ( 1.828 0.000 -0.368) 1.864 41.284 ( 0.106 0.000 -0.022) 0.109 66.649 ( -34.181 0.000 9.930) 35.594 ======================= Grid point 511 (89/140) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.273 ( 12.244 0.000 -0.223) 12.246 1.872 ( -4.878 0.000 11.407) 12.406 2.497 ( -3.909 0.000 -1.127) 4.069 2.585 ( 12.038 0.000 -5.095) 13.072 2.958 ( -5.756 0.000 1.061) 5.853 3.471 ( 8.318 0.000 -6.566) 10.597 4.189 ( -7.010 0.000 13.218) 14.962 5.077 ( 20.649 0.000 6.767) 21.730 19.244 ( -0.083 0.000 -0.189) 0.206 19.358 ( 1.651 0.000 -0.291) 1.676 41.294 ( 0.783 0.000 0.122) 0.793 65.992 ( -29.004 0.000 7.179) 29.879 ======================= Grid point 512 (90/140) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 8.894 0.000 -0.265) 8.898 1.744 ( -6.330 0.000 2.528) 6.816 2.426 ( -2.876 0.000 -0.227) 2.885 2.801 ( 8.169 0.000 -4.555) 9.353 2.845 ( -5.006 0.000 1.027) 5.110 3.607 ( 4.931 0.000 -5.531) 7.410 4.053 ( -5.420 0.000 14.805) 15.766 5.454 ( 14.984 0.000 10.065) 18.051 19.242 ( -0.059 0.000 -0.193) 0.202 19.388 ( 1.142 0.000 -0.189) 1.157 41.312 ( 0.837 0.000 0.330) 0.900 65.490 ( -19.282 0.000 3.437) 19.586 ======================= Grid point 513 (91/140) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 3.426 0.000 -0.275) 3.437 1.646 ( -2.666 0.000 -3.384) 4.308 2.384 ( -1.065 0.000 0.325) 1.113 2.767 ( -2.127 0.000 0.990) 2.346 2.911 ( 2.631 0.000 -3.338) 4.251 3.674 ( 1.610 0.000 -4.562) 4.838 3.979 ( -1.794 0.000 14.652) 14.762 5.666 ( 5.340 0.000 11.852) 12.999 19.242 ( -0.021 0.000 -0.196) 0.197 19.404 ( 0.407 0.000 -0.122) 0.425 41.325 ( 0.347 0.000 0.501) 0.610 65.219 ( -6.753 0.000 0.994) 6.826 ======================= Grid point 521 (92/140) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 15.334 15.334 1.045) 21.711 0.958 ( 20.510 20.510 2.721) 29.133 2.471 ( -3.598 -3.598 22.980) 23.537 2.782 ( 2.702 2.702 -4.072) 5.584 2.812 ( 3.694 3.694 -3.250) 6.152 3.329 ( 3.977 3.977 1.266) 5.765 3.472 ( 9.679 9.679 -0.418) 13.695 4.873 ( -5.357 -5.357 0.859) 7.625 19.256 ( 0.323 0.323 -0.144) 0.480 19.261 ( 0.555 0.555 -0.327) 0.851 41.302 ( -0.752 -0.752 -0.447) 1.153 67.709 ( -19.167 -19.167 6.301) 27.829 ======================= Grid point 522 (93/140) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 11.374 18.836 0.795) 22.018 1.468 ( 24.388 5.264 5.123) 25.470 2.390 ( -3.713 -3.029 16.686) 17.360 2.745 ( -3.013 8.125 -3.298) 9.272 3.010 ( 11.531 -1.528 -4.940) 12.637 3.306 ( -3.464 12.393 0.841) 12.896 3.844 ( 22.119 -0.220 1.287) 22.158 4.732 ( -7.439 -4.875 4.094) 9.792 19.256 ( -0.078 0.811 -0.179) 0.834 19.286 ( 1.559 -0.019 -0.366) 1.601 41.287 ( -0.585 -0.390 -0.181) 0.726 67.186 ( -30.225 -15.232 9.737) 35.219 ======================= Grid point 523 (94/140) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 11.579 15.037 0.389) 18.982 1.842 ( 9.435 0.318 12.527) 15.685 2.375 ( 4.614 -1.534 2.180) 5.329 2.674 ( -3.779 8.567 -2.663) 9.734 3.189 ( -1.991 8.451 0.885) 8.727 3.274 ( 7.803 2.796 -6.114) 10.299 4.220 ( 8.229 -1.385 8.259) 11.741 4.673 ( 7.310 -4.963 4.872) 10.090 19.254 ( -0.105 0.800 -0.183) 0.828 19.321 ( 1.800 -0.101 -0.359) 1.839 41.282 ( 0.179 -0.160 -0.049) 0.245 66.531 ( -32.219 -11.153 9.932) 35.512 ======================= Grid point 524 (95/140) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.403 ( 10.575 11.725 0.078) 15.790 1.858 ( -4.701 -1.147 10.998) 12.015 2.573 ( 11.563 -0.971 -5.107) 12.678 2.596 ( -3.662 9.022 -1.879) 9.916 3.084 ( -5.763 11.635 1.535) 13.075 3.465 ( 8.385 -0.512 -6.550) 10.652 4.175 ( -6.765 -1.358 13.827) 15.453 5.020 ( 20.325 -5.370 6.693) 22.062 19.252 ( -0.099 0.771 -0.186) 0.799 19.357 ( 1.634 -0.145 -0.279) 1.664 41.293 ( 0.767 -0.129 0.075) 0.782 65.908 ( -27.578 -7.891 7.083) 29.546 ======================= Grid point 525 (96/140) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 7.965 9.529 -0.135) 12.420 1.740 ( -5.737 -0.314 2.637) 6.322 2.529 ( -2.685 9.479 -1.145) 9.918 2.762 ( 5.542 -1.747 -4.027) 7.070 2.985 ( -2.971 11.324 0.996) 11.749 3.603 ( 5.045 -0.348 -5.488) 7.462 4.045 ( -5.134 -0.763 15.396) 16.248 5.390 ( 14.672 -6.073 9.748) 18.632 19.250 ( -0.069 0.746 -0.188) 0.772 19.386 ( 1.133 -0.171 -0.179) 1.159 41.310 ( 0.796 -0.200 0.271) 0.865 65.430 ( -18.418 -5.672 3.511) 19.589 ======================= Grid point 526 (97/140) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -2.384 0.531 -2.930) 3.814 1.715 ( 3.131 8.456 -0.268) 9.022 2.490 ( -0.985 9.748 -0.658) 9.819 2.792 ( -0.723 1.102 -0.722) 1.502 2.979 ( 0.997 7.706 -1.162) 7.856 3.672 ( 1.655 -0.192 -4.546) 4.842 3.975 ( -1.691 -0.358 15.337) 15.434 5.598 ( 5.222 -6.516 11.399) 14.131 19.249 ( -0.025 0.732 -0.190) 0.756 19.402 ( 0.404 -0.183 -0.114) 0.458 41.322 ( 0.329 -0.266 0.432) 0.604 65.172 ( -6.463 -4.548 1.215) 7.995 ======================= Grid point 535 (98/140) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 14.167 14.167 1.417) 20.085 1.649 ( 12.080 12.080 7.188) 18.535 2.325 ( -2.461 -2.461 10.620) 11.176 2.936 ( 4.664 4.664 -4.660) 8.075 2.990 ( 4.667 4.667 -4.383) 7.924 3.550 ( 6.447 6.447 1.662) 9.267 3.914 ( 10.461 10.461 2.318) 14.974 4.602 ( -7.046 -7.046 6.589) 11.946 19.275 ( 0.583 0.583 -0.075) 0.828 19.290 ( 0.775 0.775 -0.477) 1.195 41.279 ( -0.241 -0.241 -0.137) 0.367 66.763 ( -24.815 -24.815 10.581) 36.654 ======================= Grid point 536 (99/140) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 9.162 17.413 1.340) 19.722 1.854 ( 4.499 0.662 12.878) 13.657 2.350 ( 6.509 -0.318 -1.162) 6.619 2.900 ( -3.099 12.629 -3.978) 13.599 3.212 ( 11.238 -1.709 -4.961) 12.402 3.544 ( -4.163 17.408 0.898) 17.921 4.184 ( 6.911 -1.766 9.877) 12.183 4.537 ( 6.538 -7.573 5.797) 11.563 19.277 ( -0.100 1.333 -0.149) 1.345 19.319 ( 1.682 -0.113 -0.359) 1.724 41.279 ( 0.280 -0.064 -0.119) 0.311 66.216 ( -27.284 -18.750 9.495) 34.440 ======================= Grid point 537 (100/140) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( 7.912 15.799 0.866) 17.691 1.834 ( -4.288 -1.090 9.483) 10.464 2.553 ( 10.775 -0.726 -4.812) 11.823 2.835 ( -3.037 13.437 -3.276) 14.160 3.371 ( -0.242 10.448 0.811) 10.482 3.480 ( 2.795 6.871 -4.975) 8.931 4.135 ( -6.062 -2.466 15.502) 16.827 4.866 ( 19.131 -9.288 6.387) 22.205 19.274 ( -0.131 1.343 -0.166) 1.360 19.353 ( 1.581 -0.243 -0.253) 1.619 41.290 ( 0.677 -0.129 -0.039) 0.691 65.683 ( -23.844 -13.563 6.707) 28.240 ======================= Grid point 538 (101/140) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -4.506 -0.125 2.658) 5.233 1.848 ( 6.189 13.979 0.269) 15.290 2.726 ( 4.951 -0.904 -3.711) 6.253 2.784 ( -1.340 13.560 -2.667) 13.885 3.284 ( -4.405 17.084 1.699) 17.724 3.595 ( 5.165 -0.286 -5.378) 7.462 4.024 ( -4.258 -1.245 16.965) 17.536 5.213 ( 13.724 -10.903 8.757) 19.593 19.272 ( -0.095 1.312 -0.171) 1.326 19.381 ( 1.106 -0.296 -0.155) 1.155 41.304 ( 0.665 -0.310 0.118) 0.743 65.267 ( -16.106 -9.881 3.698) 19.254 ======================= Grid point 539 (102/140) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( -1.808 0.914 -1.789) 2.703 1.941 ( 2.542 12.828 -0.142) 13.078 2.736 ( -0.782 10.481 -1.816) 10.666 2.805 ( 0.904 3.197 -2.318) 4.050 3.228 ( -1.153 15.557 0.741) 15.617 3.667 ( 1.758 -0.263 -4.445) 4.788 3.966 ( -1.369 -0.389 17.113) 17.172 5.407 ( 4.878 -11.775 10.012) 16.208 19.270 ( -0.034 1.290 -0.173) 1.302 19.397 ( 0.396 -0.318 -0.096) 0.517 41.314 ( 0.271 -0.447 0.248) 0.579 65.040 ( -5.679 -7.975 1.830) 9.960 ======================= Grid point 549 (103/140) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 11.701 11.701 2.045) 16.673 1.854 ( -1.034 -1.034 11.610) 11.702 2.397 ( 5.481 5.481 -4.448) 8.936 3.150 ( 5.531 5.531 -4.697) 9.124 3.182 ( 4.630 4.630 -4.736) 8.081 3.832 ( 6.988 6.988 1.378) 9.979 4.159 ( -1.631 -1.631 14.531) 14.713 4.437 ( 1.944 1.944 5.139) 5.828 19.302 ( 0.722 0.722 -0.013) 1.021 19.321 ( 0.722 0.722 -0.426) 1.106 41.281 ( 0.226 0.226 -0.175) 0.365 65.797 ( -21.283 -21.283 8.089) 31.167 ======================= Grid point 550 (104/140) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( -3.351 -1.462 7.086) 7.974 2.017 ( 6.892 13.900 1.820) 15.622 2.555 ( 8.619 1.234 -4.434) 9.771 3.117 ( -2.217 13.487 -3.967) 14.231 3.398 ( 9.735 -1.218 -4.352) 10.733 3.817 ( -5.743 18.117 0.833) 19.023 4.076 ( -4.707 -3.202 17.606) 18.504 4.663 ( 15.606 -9.551 5.927) 19.232 19.305 ( -0.117 1.553 -0.110) 1.561 19.348 ( 1.457 -0.236 -0.240) 1.495 41.288 ( 0.453 -0.010 -0.156) 0.480 65.376 ( -19.032 -15.771 5.973) 25.428 ======================= Grid point 551 (105/140) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -3.135 -0.071 2.444) 3.975 2.137 ( 4.873 13.510 1.007) 14.397 2.702 ( 5.001 -0.949 -2.848) 5.833 3.079 ( -1.358 14.212 -3.271) 14.646 3.556 ( 5.166 1.854 -2.526) 6.042 3.685 ( -5.426 15.338 -0.414) 16.275 4.001 ( -2.567 -0.466 18.338) 18.523 4.960 ( 12.066 -13.257 7.069) 19.269 19.302 ( -0.122 1.567 -0.137) 1.577 19.374 ( 1.062 -0.344 -0.132) 1.124 41.298 ( 0.437 -0.304 -0.070) 0.537 65.041 ( -13.028 -11.670 3.931) 17.926 ======================= Grid point 552 (106/140) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( -1.222 0.970 -0.355) 1.601 2.211 ( 2.048 12.819 0.260) 12.984 2.758 ( 0.901 -1.276 -0.884) 1.795 3.063 ( -0.274 14.427 -3.148) 14.769 3.570 ( -1.616 16.062 1.232) 16.190 3.663 ( 1.369 0.296 -4.090) 4.323 3.968 ( -0.798 0.990 18.494) 18.537 5.132 ( 4.347 -14.553 7.642) 17.002 19.300 ( -0.046 1.548 -0.144) 1.556 19.389 ( 0.383 -0.375 -0.076) 0.542 41.304 ( 0.178 -0.501 0.008) 0.532 64.857 ( -4.620 -9.495 2.706) 10.901 ======================= Grid point 563 (107/140) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( -1.909 -1.909 4.358) 5.127 2.250 ( 8.562 8.562 2.648) 12.395 2.611 ( 3.999 3.999 -3.839) 6.836 3.369 ( 4.470 4.470 -3.703) 7.327 3.371 ( 5.030 5.030 -3.904) 8.115 3.994 ( -3.920 -3.920 19.044) 19.835 4.105 ( 6.100 6.100 0.234) 8.630 4.549 ( 1.268 1.268 6.172) 6.427 19.332 ( 0.699 0.699 0.005) 0.989 19.347 ( 0.532 0.532 -0.278) 0.803 41.289 ( 0.117 0.117 -0.224) 0.278 65.061 ( -14.370 -14.370 5.025) 20.934 ======================= Grid point 564 (108/140) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.730 ( -1.693 -0.261 2.165) 2.761 2.380 ( 4.591 9.812 2.154) 11.045 2.693 ( 3.236 0.128 -1.925) 3.767 3.347 ( -0.848 11.539 -3.045) 11.965 3.554 ( 6.967 -0.534 -3.310) 7.731 3.899 ( -4.760 1.480 16.184) 16.935 4.106 ( -2.556 12.546 4.029) 13.422 4.694 ( 9.082 -11.805 5.021) 15.718 19.334 ( -0.120 1.448 -0.087) 1.456 19.367 ( 0.989 -0.299 -0.120) 1.040 41.292 ( 0.147 -0.223 -0.236) 0.357 64.807 ( -9.952 -10.773 4.159) 15.245 ======================= Grid point 565 (109/140) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.705 ( -0.673 0.750 0.974) 1.402 2.447 ( 1.810 9.806 1.097) 10.032 2.731 ( 0.634 -1.235 0.349) 1.431 3.336 ( -0.210 11.797 -2.729) 12.111 3.653 ( 2.553 -0.206 -3.190) 4.092 3.822 ( -2.228 5.315 12.238) 13.527 4.067 ( -1.006 10.173 8.213) 13.113 4.834 ( 3.691 -13.847 4.383) 14.986 19.332 ( -0.056 1.450 -0.106) 1.455 19.382 ( 0.369 -0.346 -0.063) 0.509 41.295 ( 0.065 -0.435 -0.225) 0.494 64.666 ( -3.549 -8.830 3.652) 10.193 ======================= Grid point 577 (110/140) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -0.375 -0.375 1.987) 2.057 2.533 ( 5.193 5.193 2.991) 7.929 2.704 ( 0.673 0.673 -0.626) 1.139 3.539 ( 3.588 3.588 -2.512) 5.662 3.547 ( 3.409 3.409 -2.645) 5.499 3.885 ( -1.396 -1.396 21.036) 21.129 4.318 ( 4.152 4.152 -1.252) 6.004 4.530 ( -1.683 -1.683 3.533) 4.260 19.357 ( 0.508 0.508 -0.017) 0.718 19.364 ( 0.306 0.306 -0.139) 0.454 41.289 ( -0.124 -0.124 -0.348) 0.389 64.615 ( -7.527 -7.527 4.345) 11.498 ======================= Grid point 578 (111/140) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -0.181 0.435 1.928) 1.985 2.604 ( 1.875 5.445 2.317) 6.207 2.710 ( -0.094 -0.772 1.582) 1.763 3.537 ( -0.149 7.594 -2.105) 7.882 3.648 ( 2.597 -0.286 -2.355) 3.517 3.861 ( -0.712 0.324 21.205) 21.219 4.298 ( -1.898 10.082 -0.254) 10.262 4.588 ( 2.954 -9.555 0.861) 10.039 19.357 ( -0.061 1.024 -0.070) 1.028 19.376 ( 0.354 -0.240 -0.057) 0.432 41.287 ( -0.038 -0.288 -0.401) 0.495 64.509 ( -2.695 -6.200 4.451) 8.094 ======================= Grid point 591 (112/140) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.139 0.139 2.406) 2.414 2.675 ( 1.741 1.741 3.093) 3.954 2.698 ( -0.426 -0.426 2.587) 2.656 3.642 ( 1.280 1.280 -1.739) 2.510 3.643 ( 1.196 1.196 -1.727) 2.417 3.862 ( -0.041 -0.041 23.247) 23.247 4.435 ( 1.470 1.470 -2.255) 3.067 4.462 ( -1.092 -1.092 -1.423) 2.100 19.372 ( 0.186 0.186 -0.045) 0.266 19.373 ( 0.097 0.097 -0.059) 0.149 41.283 ( -0.100 -0.100 -0.494) 0.514 64.421 ( -2.226 -2.226 4.909) 5.832 ======================= Grid point 676 (113/140) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.203 ( 0.000 0.000 0.740) 0.740 0.203 ( 0.000 0.000 0.740) 0.740 2.673 ( 0.000 0.000 -1.370) 1.370 2.673 ( 0.000 -0.000 -1.370) 1.370 2.942 ( -0.000 -0.000 9.963) 9.963 3.257 ( -0.000 0.000 0.275) 0.275 3.257 ( 0.000 -0.000 0.275) 0.275 4.953 ( 0.000 0.000 -1.215) 1.215 19.247 ( 0.000 -0.000 -0.069) 0.069 19.247 ( 0.000 0.000 -0.069) 0.069 41.309 ( 0.000 0.000 -0.350) 0.350 68.150 ( 0.000 -0.000 0.272) 0.272 ======================= Grid point 677 (114/140) ======================= q-point: ( 0.08 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 14.032 0.000 0.304) 14.036 0.804 ( 35.088 0.000 0.776) 35.096 2.657 ( -1.500 0.000 -1.295) 1.982 2.719 ( 2.703 0.000 -0.790) 2.816 2.905 ( -1.970 0.000 8.443) 8.670 3.237 ( -1.961 0.000 0.287) 1.982 3.428 ( 16.006 0.000 -0.005) 16.006 4.917 ( -3.352 0.000 -0.509) 3.391 19.246 ( -0.043 0.000 -0.069) 0.081 19.256 ( 0.897 0.000 -0.082) 0.901 41.302 ( -0.605 0.000 -0.237) 0.649 67.960 ( -17.956 0.000 0.976) 17.983 ======================= Grid point 678 (115/140) ======================= q-point: ( 0.15 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 14.976 0.000 0.062) 14.976 1.477 ( 29.856 0.000 1.432) 29.890 2.613 ( -2.701 0.000 -1.081) 2.910 2.644 ( -9.511 0.000 3.730) 10.216 2.987 ( 9.120 0.000 0.723) 9.149 3.178 ( -3.739 0.000 0.317) 3.752 3.865 ( 24.903 0.000 0.313) 24.905 4.828 ( -4.722 0.000 1.167) 4.864 19.245 ( -0.076 0.000 -0.071) 0.104 19.282 ( 1.563 0.000 -0.105) 1.566 41.289 ( -0.481 0.000 -0.022) 0.481 67.451 ( -30.399 0.000 2.216) 30.479 ======================= Grid point 679 (116/140) ======================= q-point: ( 0.23 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 14.095 0.000 -0.048) 14.095 2.010 ( 20.946 0.000 4.594) 21.444 2.405 ( -11.942 0.000 -1.117) 11.994 2.550 ( -3.340 0.000 -0.761) 3.425 3.086 ( -5.113 0.000 0.351) 5.125 3.199 ( 10.573 0.000 -0.987) 10.619 4.327 ( 14.205 0.000 2.026) 14.349 4.803 ( 7.235 0.000 2.386) 7.619 19.243 ( -0.092 0.000 -0.073) 0.117 19.317 ( 1.849 0.000 -0.110) 1.852 41.286 ( 0.252 0.000 0.131) 0.284 66.769 ( -34.741 0.000 2.643) 34.842 ======================= Grid point 680 (117/140) ======================= q-point: ( 0.31 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 12.196 0.000 -0.095) 12.196 2.047 ( -13.504 0.000 5.363) 14.530 2.467 ( 14.733 0.000 -4.777) 15.488 2.481 ( -3.234 0.000 -0.394) 3.258 2.973 ( -5.747 0.000 0.375) 5.760 3.400 ( 8.705 0.000 -1.220) 8.790 4.365 ( -4.803 0.000 4.334) 6.470 5.176 ( 22.756 0.000 2.720) 22.918 19.241 ( -0.086 0.000 -0.075) 0.114 19.355 ( 1.712 0.000 -0.089) 1.714 41.299 ( 0.910 0.000 0.217) 0.935 66.080 ( -31.210 0.000 1.982) 31.273 ======================= Grid point 681 (118/140) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 8.884 0.000 -0.107) 8.885 1.769 ( -12.127 0.000 0.348) 12.132 2.423 ( -2.351 0.000 -0.063) 2.352 2.723 ( 9.561 0.000 -2.349) 9.845 2.859 ( -5.021 0.000 0.382) 5.035 3.548 ( 5.555 0.000 -1.061) 5.655 4.255 ( -4.891 0.000 5.136) 7.093 5.593 ( 16.599 0.000 3.618) 16.988 19.240 ( -0.061 0.000 -0.076) 0.098 19.385 ( 1.200 0.000 -0.058) 1.201 41.320 ( 0.972 0.000 0.289) 1.014 65.531 ( -21.420 0.000 0.871) 21.437 ======================= Grid point 682 (119/140) ======================= q-point: ( 0.46 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( -4.867 0.000 -1.870) 5.214 1.619 ( 3.424 0.000 -0.109) 3.425 2.389 ( -0.861 0.000 0.139) 0.873 2.782 ( -2.138 0.000 0.379) 2.171 2.854 ( 3.179 0.000 -1.743) 3.625 3.625 ( 1.897 0.000 -0.903) 2.101 4.184 ( -1.855 0.000 5.334) 5.648 5.828 ( 5.911 0.000 4.160) 7.228 19.239 ( -0.022 0.000 -0.077) 0.080 19.402 ( 0.430 0.000 -0.037) 0.432 41.335 ( 0.410 0.000 0.341) 0.533 65.228 ( -7.605 0.000 0.086) 7.605 ======================= Grid point 690 (120/140) ======================= q-point: ( 0.08 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 15.345 15.345 0.351) 21.704 0.994 ( 21.183 21.183 0.915) 29.972 2.676 ( -1.635 -1.635 0.268) 2.328 2.725 ( 2.498 2.498 -1.492) 3.835 2.878 ( -1.218 -1.218 6.725) 6.943 3.346 ( 4.147 4.147 0.387) 5.878 3.465 ( 9.439 9.439 -0.226) 13.350 4.882 ( -3.315 -3.315 0.126) 4.690 19.254 ( 0.343 0.343 -0.057) 0.489 19.257 ( 0.490 0.490 -0.105) 0.701 41.296 ( -0.508 -0.508 -0.151) 0.734 67.781 ( -16.960 -16.960 1.530) 24.034 ======================= Grid point 691 (121/140) ======================= q-point: ( 0.15 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 11.106 19.398 0.266) 22.354 1.532 ( 26.840 5.688 1.517) 27.478 2.573 ( -8.263 -4.326 2.529) 9.664 2.712 ( -3.395 6.722 -0.240) 7.534 2.970 ( 9.387 -1.545 0.387) 9.521 3.318 ( -3.681 12.649 0.306) 13.177 3.859 ( 24.225 -0.181 0.325) 24.228 4.793 ( -4.803 -3.311 1.635) 6.059 19.254 ( -0.084 0.823 -0.071) 0.830 19.281 ( 1.538 -0.043 -0.109) 1.542 41.286 ( -0.377 -0.313 0.012) 0.491 67.300 ( -28.799 -14.377 2.474) 32.283 ======================= Grid point 692 (122/140) ======================= q-point: ( 0.23 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 11.335 15.605 0.131) 19.288 2.021 ( 19.094 1.240 5.144) 19.814 2.363 ( -10.223 -3.590 -1.953) 11.010 2.639 ( -3.535 7.894 -0.846) 8.690 3.184 ( 9.900 -0.635 -0.561) 9.936 3.225 ( -4.493 12.182 -0.114) 12.985 4.318 ( 14.644 -0.860 2.142) 14.825 4.758 ( 6.280 -4.246 2.614) 8.018 19.252 ( -0.107 0.805 -0.072) 0.815 19.316 ( 1.828 -0.094 -0.108) 1.833 41.284 ( 0.289 -0.186 0.127) 0.367 66.652 ( -33.020 -11.091 2.703) 34.938 ======================= Grid point 693 (123/140) ======================= q-point: ( 0.31 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 10.401 12.120 0.022) 15.971 2.026 ( -12.699 -1.907 5.088) 13.813 2.460 ( 14.086 -0.499 -4.481) 14.790 2.570 ( -3.155 8.146 -0.686) 8.762 3.105 ( -5.836 12.201 0.540) 13.535 3.392 ( 8.879 -0.740 -1.331) 9.009 4.360 ( -4.612 -0.490 4.585) 6.522 5.118 ( 22.249 -5.536 2.667) 23.082 19.249 ( -0.101 0.777 -0.073) 0.787 19.353 ( 1.695 -0.132 -0.086) 1.703 41.297 ( 0.879 -0.197 0.197) 0.922 65.996 ( -29.737 -7.937 2.000) 30.843 ======================= Grid point 694 (124/140) ======================= q-point: ( 0.38 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( 7.848 9.719 -0.054) 12.492 1.768 ( -11.204 -0.112 0.464) 11.214 2.513 ( -2.226 8.421 -0.399) 8.720 2.693 ( 7.833 -1.623 -2.131) 8.279 2.999 ( -3.943 11.870 0.372) 12.513 3.543 ( 5.687 -0.438 -1.124) 5.813 4.256 ( -4.586 0.054 5.371) 7.062 5.525 ( 16.171 -6.523 3.495) 17.784 19.248 ( -0.071 0.753 -0.074) 0.760 19.383 ( 1.189 -0.160 -0.056) 1.201 41.316 ( 0.922 -0.291 0.260) 1.001 65.473 ( -20.439 -5.515 0.932) 21.191 ======================= Grid point 695 (125/140) ======================= q-point: ( 0.46 0.08 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( -4.463 1.226 -1.640) 4.910 1.711 ( 3.080 8.494 -0.100) 9.036 2.482 ( -0.805 8.619 -0.221) 8.660 2.773 ( 0.794 -0.575 -0.790) 1.259 2.963 ( 0.010 9.953 -0.376) 9.960 3.622 ( 1.944 -0.260 -0.948) 2.179 4.189 ( -1.717 0.527 5.576) 5.858 5.754 ( 5.751 -7.126 3.999) 9.992 19.247 ( -0.026 0.740 -0.075) 0.744 19.400 ( 0.427 -0.174 -0.035) 0.462 41.331 ( 0.386 -0.371 0.308) 0.618 65.184 ( -7.261 -4.207 0.192) 8.394 ======================= Grid point 704 (126/140) ======================= q-point: ( 0.15 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 14.373 14.373 0.480) 20.333 1.738 ( 14.724 14.724 2.115) 20.930 2.443 ( -8.068 -8.068 1.881) 11.564 2.871 ( 4.520 4.520 -1.688) 6.611 2.954 ( 3.718 3.718 0.064) 5.259 3.572 ( 6.496 6.496 0.524) 9.202 3.940 ( 12.340 12.340 0.605) 17.462 4.702 ( -5.078 -5.078 2.758) 7.692 19.274 ( 0.610 0.610 -0.029) 0.862 19.284 ( 0.756 0.756 -0.152) 1.080 41.280 ( -0.185 -0.185 0.073) 0.271 66.890 ( -24.593 -24.593 2.850) 34.897 ======================= Grid point 705 (127/140) ======================= q-point: ( 0.23 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 8.940 18.111 0.485) 20.204 2.061 ( 11.570 2.313 7.608) 14.039 2.275 ( -4.739 -4.273 -5.089) 8.162 2.848 ( -2.804 11.822 -1.247) 12.214 3.153 ( 11.241 -1.906 -1.121) 11.457 3.559 ( -4.711 18.087 0.424) 18.695 4.300 ( 14.615 -0.393 2.480) 14.830 4.640 ( 3.380 -6.729 3.212) 8.187 19.275 ( -0.122 1.383 -0.062) 1.390 19.314 ( 1.747 -0.133 -0.109) 1.755 41.281 ( 0.317 -0.111 0.113) 0.355 66.335 ( -28.425 -19.130 2.722) 34.371 ======================= Grid point 706 (128/140) ======================= q-point: ( 0.31 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 7.557 16.576 0.327) 18.221 1.974 ( -10.662 -3.018 4.036) 11.793 2.456 ( 12.898 0.336 -3.503) 13.370 2.790 ( -2.639 12.666 -1.154) 12.990 3.366 ( 8.628 -0.310 -0.531) 8.649 3.439 ( -5.815 17.829 -0.277) 18.756 4.345 ( -4.151 -0.955 5.277) 6.781 4.958 ( 20.593 -9.693 2.482) 22.895 19.272 ( -0.135 1.366 -0.066) 1.374 19.350 ( 1.646 -0.228 -0.079) 1.663 41.292 ( 0.752 -0.233 0.143) 0.800 65.768 ( -25.759 -13.789 2.000) 29.286 ======================= Grid point 707 (129/140) ======================= q-point: ( 0.38 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( -8.864 -0.100 0.605) 8.885 1.852 ( 5.844 14.377 0.111) 15.520 2.668 ( 7.275 -0.702 -1.676) 7.498 2.744 ( -1.702 13.240 -1.081) 13.392 3.307 ( -5.149 17.433 0.592) 18.187 3.532 ( 6.013 -0.583 -1.338) 6.188 4.257 ( -3.696 0.057 5.980) 7.030 5.334 ( 14.884 -11.833 3.119) 19.269 19.269 ( -0.097 1.330 -0.067) 1.335 19.379 ( 1.159 -0.280 -0.049) 1.194 41.309 ( 0.761 -0.457 0.184) 0.906 65.314 ( -17.772 -9.633 1.089) 20.244 ======================= Grid point 708 (130/140) ======================= q-point: ( 0.46 0.15 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.634 ( -3.452 2.005 -1.062) 4.131 1.940 ( 2.365 13.000 -0.044) 13.213 2.715 ( -0.564 12.629 -0.338) 12.646 2.763 ( 1.760 0.383 -1.454) 2.315 3.236 ( -1.657 15.950 0.185) 16.037 3.615 ( 2.074 -0.316 -1.056) 2.348 4.205 ( -1.322 0.960 6.187) 6.399 5.544 ( 5.284 -13.022 3.511) 14.485 19.268 ( -0.035 1.308 -0.068) 1.310 19.395 ( 0.417 -0.306 -0.029) 0.518 41.320 ( 0.316 -0.624 0.219) 0.733 65.063 ( -6.325 -7.373 0.484) 9.726 ======================= Grid point 718 (131/140) ======================= q-point: ( 0.23 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 11.986 11.986 0.805) 16.970 2.046 ( -5.229 -5.229 7.175) 10.303 2.281 ( 6.795 6.795 -5.806) 11.228 3.083 ( 5.604 5.604 -1.774) 8.121 3.128 ( 4.594 4.594 -1.007) 6.574 3.850 ( 6.754 6.754 0.441) 9.562 4.340 ( 3.867 3.867 3.976) 6.761 4.530 ( -0.647 -0.647 3.124) 3.255 19.302 ( 0.738 0.738 -0.005) 1.043 19.315 ( 0.758 0.758 -0.146) 1.081 41.281 ( 0.197 0.197 0.090) 0.293 65.900 ( -22.320 -22.320 2.455) 31.660 ======================= Grid point 719 (132/140) ======================= q-point: ( 0.31 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.904 ( -7.456 -3.668 2.662) 8.726 2.043 ( 6.434 14.779 0.677) 16.133 2.480 ( 10.419 2.114 -2.369) 10.892 3.063 ( -1.805 13.320 -1.408) 13.516 3.342 ( 10.197 -1.280 -1.285) 10.357 3.829 ( -6.020 18.253 0.338) 19.223 4.318 ( -3.529 -1.852 6.192) 7.364 4.746 ( 16.373 -9.854 2.182) 19.234 19.303 ( -0.151 1.610 -0.046) 1.618 19.344 ( 1.548 -0.244 -0.077) 1.569 41.289 ( 0.473 -0.101 0.078) 0.490 65.454 ( -20.379 -16.222 1.898) 26.117 ======================= Grid point 720 (133/140) ======================= q-point: ( 0.38 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -5.837 -0.181 0.632) 5.874 2.152 ( 4.267 14.178 0.402) 14.811 2.660 ( 6.615 -0.069 -1.138) 6.713 3.031 ( -1.186 14.095 -1.307) 14.205 3.517 ( 6.596 -0.422 -1.000) 6.685 3.686 ( -6.693 18.261 0.126) 19.449 4.258 ( -2.200 -0.040 6.647) 7.002 5.057 ( 12.613 -14.591 2.499) 19.448 19.300 ( -0.129 1.596 -0.054) 1.602 19.372 ( 1.114 -0.332 -0.042) 1.163 41.299 ( 0.484 -0.458 0.087) 0.672 65.094 ( -14.127 -11.408 1.284) 18.203 ======================= Grid point 721 (134/140) ======================= q-point: ( 0.46 0.23 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( -2.210 2.106 -0.358) 3.074 2.215 ( 1.708 13.240 0.116) 13.351 2.746 ( 1.894 -0.525 -0.297) 1.988 3.015 ( -0.379 14.508 -1.359) 14.577 3.583 ( -2.179 16.445 0.384) 16.594 3.611 ( 1.860 0.610 -1.293) 2.346 4.228 ( -0.710 1.314 6.811) 6.973 5.236 ( 4.535 -16.443 2.687) 17.267 19.298 ( -0.048 1.573 -0.056) 1.575 19.388 ( 0.402 -0.365 -0.024) 0.544 41.306 ( 0.202 -0.697 0.102) 0.732 64.894 ( -5.038 -8.769 0.892) 10.152 ======================= Grid point 732 (135/140) ======================= q-point: ( 0.31 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -3.718 -3.718 1.398) 5.440 2.290 ( 8.767 8.767 1.147) 12.452 2.553 ( 5.103 5.103 -1.635) 7.399 3.314 ( 5.388 5.388 -1.601) 7.786 3.322 ( 4.749 4.749 -1.064) 6.800 4.107 ( 5.611 5.611 0.055) 7.936 4.257 ( -3.194 -3.194 6.764) 8.134 4.635 ( 1.270 1.270 2.233) 2.866 19.332 ( 0.698 0.698 0.003) 0.986 19.343 ( 0.583 0.583 -0.100) 0.831 41.288 ( 0.066 0.066 0.026) 0.097 65.128 ( -14.916 -14.916 1.692) 21.162 ======================= Grid point 733 (136/140) ======================= q-point: ( 0.38 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( -2.800 -0.338 0.629) 2.889 2.412 ( 3.783 10.757 0.866) 11.435 2.667 ( 5.068 0.790 -0.639) 5.169 3.302 ( -0.569 11.856 -1.235) 11.934 3.509 ( 7.258 -0.273 -1.151) 7.353 4.029 ( -7.485 14.013 1.078) 15.923 4.256 ( 0.639 0.036 6.101) 6.135 4.765 ( 8.287 -12.897 1.839) 15.440 19.332 ( -0.145 1.488 -0.035) 1.496 19.366 ( 1.051 -0.300 -0.040) 1.094 41.291 ( 0.133 -0.345 -0.002) 0.370 64.864 ( -10.387 -10.550 1.466) 14.877 ======================= Grid point 734 (137/140) ======================= q-point: ( 0.46 0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -1.046 1.653 0.272) 1.975 2.463 ( 1.280 10.559 0.437) 10.646 2.737 ( 1.673 -0.269 0.225) 1.709 3.294 ( -0.170 12.256 -1.183) 12.314 3.610 ( 2.521 0.120 -1.066) 2.740 3.912 ( -3.176 13.887 0.811) 14.269 4.261 ( 0.029 2.040 6.499) 6.811 4.894 ( 3.490 -16.207 1.562) 16.651 19.330 ( -0.060 1.478 -0.041) 1.479 19.381 ( 0.386 -0.341 -0.021) 0.515 41.293 ( 0.065 -0.603 -0.012) 0.607 64.717 ( -3.712 -8.141 1.322) 9.045 ======================= Grid point 746 (138/140) ======================= q-point: ( 0.38 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -0.370 -0.370 0.662) 0.844 2.578 ( 5.249 5.249 1.296) 7.535 2.695 ( 2.000 2.000 -0.217) 2.837 3.503 ( 3.836 3.836 -0.932) 5.505 3.507 ( 3.863 3.863 -1.130) 5.579 4.172 ( -0.839 -0.839 7.170) 7.268 4.300 ( 3.660 3.660 -0.512) 5.202 4.584 ( -3.138 -3.138 1.653) 4.736 19.357 ( 0.497 0.497 -0.006) 0.702 19.362 ( 0.345 0.345 -0.051) 0.490 41.285 ( -0.197 -0.197 -0.067) 0.286 64.676 ( -7.376 -7.376 1.603) 10.554 ======================= Grid point 747 (139/140) ======================= q-point: ( 0.46 0.38 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 761 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -0.163 0.976 0.704) 1.214 2.638 ( 1.156 6.348 0.920) 6.517 2.734 ( 1.230 -0.012 0.724) 1.428 3.505 ( 0.006 8.038 -0.895) 8.088 3.614 ( 2.690 0.214 -0.898) 2.844 4.121 ( -2.100 5.975 4.869) 7.989 4.325 ( -0.046 4.374 2.447) 5.012 4.601 ( 1.858 -11.634 0.384) 11.787 19.356 ( -0.068 1.045 -0.027) 1.048 19.375 ( 0.372 -0.239 -0.020) 0.442 41.282 ( -0.062 -0.398 -0.099) 0.414 64.572 ( -2.641 -5.708 1.677) 6.509 ======================= Grid point 760 (140/140) ======================= q-point: ( 0.46 0.46 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.84e-05 1.84e-05 1.84e-05 Number of triplets: 413 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( 0.313 0.313 0.910) 1.012 2.722 ( 1.739 1.739 1.292) 2.777 2.737 ( 0.307 0.307 1.066) 1.151 3.617 ( 1.485 1.485 -0.695) 2.212 3.618 ( 1.400 1.400 -0.700) 2.100 4.179 ( 0.779 0.779 7.939) 8.015 4.402 ( 1.266 1.266 -0.935) 2.020 4.445 ( -2.674 -2.674 -0.255) 3.790 19.371 ( 0.180 0.180 -0.016) 0.255 19.372 ( 0.111 0.111 -0.022) 0.159 41.277 ( -0.138 -0.138 -0.145) 0.243 64.491 ( -2.047 -2.047 1.878) 3.451 =================== 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 3/18252 10.0 3.226 3.226 0.656 0.000 -0.000 0.000 3/18252 20.0 4.464 4.464 1.359 0.000 -0.000 0.000 3/18252 30.0 3.652 3.652 1.367 0.000 -0.000 0.000 3/18252 40.0 2.945 2.945 1.282 0.000 -0.000 0.000 3/18252 50.0 2.453 2.453 1.193 0.000 -0.000 0.000 3/18252 60.0 2.102 2.102 1.105 0.000 -0.000 0.000 3/18252 70.0 1.838 1.838 1.022 0.000 -0.000 0.000 3/18252 80.0 1.633 1.633 0.945 0.000 -0.000 0.000 3/18252 90.0 1.468 1.468 0.875 0.000 -0.000 0.000 3/18252 100.0 1.333 1.333 0.812 0.000 -0.000 0.000 3/18252 110.0 1.220 1.220 0.756 0.000 -0.000 0.000 3/18252 120.0 1.125 1.125 0.706 0.000 -0.000 0.000 3/18252 130.0 1.044 1.044 0.662 0.000 -0.000 0.000 3/18252 140.0 0.973 0.973 0.622 0.000 -0.000 0.000 3/18252 150.0 0.911 0.911 0.586 0.000 -0.000 0.000 3/18252 160.0 0.857 0.857 0.554 0.000 -0.000 0.000 3/18252 170.0 0.809 0.809 0.525 0.000 -0.000 0.000 3/18252 180.0 0.766 0.766 0.499 0.000 -0.000 0.000 3/18252 190.0 0.727 0.727 0.475 0.000 -0.000 0.000 3/18252 200.0 0.692 0.692 0.453 0.000 -0.000 0.000 3/18252 210.0 0.660 0.660 0.434 0.000 -0.000 0.000 3/18252 220.0 0.632 0.632 0.415 0.000 -0.000 0.000 3/18252 230.0 0.605 0.605 0.399 0.000 -0.000 0.000 3/18252 240.0 0.582 0.582 0.383 0.000 -0.000 0.000 3/18252 250.0 0.560 0.560 0.369 0.000 -0.000 0.000 3/18252 260.0 0.539 0.539 0.356 0.000 -0.000 0.000 3/18252 270.0 0.521 0.521 0.344 0.000 -0.000 0.000 3/18252 280.0 0.504 0.504 0.333 0.000 -0.000 0.000 3/18252 290.0 0.489 0.489 0.323 0.000 -0.000 0.000 3/18252 300.0 0.475 0.475 0.314 0.000 -0.000 0.000 3/18252 310.0 0.462 0.462 0.305 0.000 -0.000 0.000 3/18252 320.0 0.450 0.450 0.298 0.000 -0.000 0.000 3/18252 330.0 0.440 0.440 0.291 0.000 -0.000 0.000 3/18252 340.0 0.431 0.431 0.285 0.000 -0.000 0.000 3/18252 350.0 0.423 0.423 0.280 0.000 -0.000 0.000 3/18252 360.0 0.415 0.415 0.275 0.000 -0.000 0.000 3/18252 370.0 0.409 0.409 0.271 0.000 -0.000 0.000 3/18252 380.0 0.404 0.404 0.268 0.000 -0.000 0.000 3/18252 390.0 0.400 0.400 0.265 0.000 -0.000 0.000 3/18252 400.0 0.396 0.396 0.263 0.000 -0.000 0.000 3/18252 410.0 0.394 0.394 0.261 -0.000 -0.000 0.000 3/18252 420.0 0.392 0.392 0.260 -0.000 -0.000 0.000 3/18252 430.0 0.391 0.391 0.260 -0.000 -0.000 0.000 3/18252 440.0 0.390 0.390 0.259 -0.000 -0.000 0.000 3/18252 450.0 0.390 0.390 0.260 -0.000 -0.000 0.000 3/18252 460.0 0.391 0.391 0.261 -0.000 -0.000 0.000 3/18252 470.0 0.393 0.393 0.262 -0.000 -0.000 0.000 3/18252 480.0 0.395 0.395 0.263 -0.000 -0.000 0.000 3/18252 490.0 0.397 0.397 0.265 -0.000 -0.000 0.000 3/18252 500.0 0.400 0.400 0.267 -0.000 -0.000 0.000 3/18252 510.0 0.403 0.403 0.270 -0.000 -0.000 0.000 3/18252 520.0 0.407 0.407 0.272 -0.000 -0.000 0.000 3/18252 530.0 0.411 0.411 0.275 -0.000 -0.000 0.000 3/18252 540.0 0.415 0.415 0.278 -0.000 -0.000 0.000 3/18252 550.0 0.420 0.420 0.281 -0.000 -0.000 0.000 3/18252 560.0 0.425 0.425 0.285 -0.000 -0.000 0.000 3/18252 570.0 0.430 0.430 0.288 -0.000 -0.000 0.000 3/18252 580.0 0.435 0.435 0.292 -0.000 -0.000 0.000 3/18252 590.0 0.440 0.440 0.296 -0.000 -0.000 0.000 3/18252 600.0 0.446 0.446 0.300 -0.000 -0.000 0.000 3/18252 610.0 0.451 0.451 0.304 -0.000 -0.000 0.000 3/18252 620.0 0.457 0.457 0.308 -0.000 -0.000 0.000 3/18252 630.0 0.463 0.463 0.312 -0.000 -0.000 0.000 3/18252 640.0 0.469 0.469 0.316 -0.000 -0.000 0.000 3/18252 650.0 0.474 0.474 0.320 -0.000 -0.000 0.000 3/18252 660.0 0.480 0.480 0.324 -0.000 -0.000 0.000 3/18252 670.0 0.486 0.486 0.328 -0.000 -0.000 0.000 3/18252 680.0 0.492 0.492 0.332 -0.000 -0.000 0.000 3/18252 690.0 0.498 0.498 0.336 -0.000 -0.000 0.000 3/18252 700.0 0.503 0.503 0.340 -0.000 -0.000 0.000 3/18252 710.0 0.509 0.509 0.344 -0.000 -0.000 0.000 3/18252 720.0 0.515 0.515 0.348 -0.000 -0.000 0.000 3/18252 730.0 0.520 0.520 0.351 -0.000 -0.000 0.000 3/18252 740.0 0.526 0.526 0.355 -0.000 -0.000 0.000 3/18252 750.0 0.531 0.531 0.359 -0.000 -0.000 0.000 3/18252 760.0 0.536 0.536 0.362 -0.000 -0.000 0.000 3/18252 770.0 0.541 0.541 0.366 -0.000 -0.000 0.000 3/18252 780.0 0.546 0.546 0.369 -0.000 -0.000 0.000 3/18252 790.0 0.551 0.551 0.373 -0.000 -0.000 0.000 3/18252 800.0 0.556 0.556 0.376 -0.000 -0.000 0.000 3/18252 810.0 0.561 0.561 0.379 -0.000 -0.000 0.000 3/18252 820.0 0.566 0.566 0.382 -0.000 -0.000 0.000 3/18252 830.0 0.570 0.570 0.385 -0.000 -0.000 0.000 3/18252 840.0 0.574 0.574 0.388 -0.000 -0.000 0.000 3/18252 850.0 0.579 0.579 0.391 -0.000 -0.000 0.000 3/18252 860.0 0.583 0.583 0.394 -0.000 -0.000 0.000 3/18252 870.0 0.587 0.587 0.396 -0.000 -0.000 0.000 3/18252 880.0 0.591 0.591 0.399 -0.000 -0.000 0.000 3/18252 890.0 0.594 0.594 0.401 -0.000 -0.000 0.000 3/18252 900.0 0.598 0.598 0.404 -0.000 -0.000 0.000 3/18252 910.0 0.602 0.602 0.406 -0.000 -0.000 0.000 3/18252 920.0 0.605 0.605 0.408 -0.000 -0.000 0.000 3/18252 930.0 0.608 0.608 0.410 -0.000 -0.000 0.000 3/18252 940.0 0.611 0.611 0.412 -0.000 -0.000 0.000 3/18252 950.0 0.614 0.614 0.414 -0.000 -0.000 0.000 3/18252 960.0 0.617 0.617 0.416 -0.000 -0.000 0.000 3/18252 970.0 0.620 0.620 0.418 -0.000 -0.000 0.000 3/18252 980.0 0.623 0.623 0.420 -0.000 -0.000 0.000 3/18252 990.0 0.625 0.625 0.421 -0.000 -0.000 0.000 3/18252 1000.0 0.628 0.628 0.423 -0.000 -0.000 0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13139.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:58:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|