----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:57:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.915721639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.915721639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.118129619999999 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *3 Se 0.00000000000000 0.50000000000000 0.80022391439675 78.960 4 Se 0.50000000000000 0.00000000000000 0.19977608560325 78.960 *5 Cs 0.50000000000000 0.00000000000000 0.65015723820380 132.905 6 Cs 0.00000000000000 0.50000000000000 0.34984276179620 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.915721639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.915721639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.118129619999999 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 *3 Se 0.00000000000000 0.50000000000000 0.80022391439675 78.960 > 3 4 Se 0.50000000000000 0.00000000000000 0.19977608560325 78.960 > 4 *5 Cs 0.50000000000000 0.00000000000000 0.65015723820380 132.905 > 5 6 Cs 0.00000000000000 0.50000000000000 0.34984276179620 132.905 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.747164919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.747164919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.236259239999999 Atomic positions (fractional): *1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 11 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 12 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 13 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 16 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 17 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 18 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 2 20 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 2 21 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 2 22 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 2 23 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 2 24 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 2 25 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 2 26 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 2 27 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 2 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 2 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 2 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 2 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 2 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 2 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 2 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 2 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 2 *37 Se 0.00000000000000 0.16666666666667 0.40011195719837 78.960 > 3 38 Se 0.33333333333333 0.16666666666667 0.40011195719837 78.960 > 3 39 Se 0.66666666666667 0.16666666666667 0.40011195719837 78.960 > 3 40 Se 0.00000000000000 0.50000000000000 0.40011195719837 78.960 > 3 41 Se 0.33333333333333 0.50000000000000 0.40011195719837 78.960 > 3 42 Se 0.66666666666667 0.50000000000000 0.40011195719837 78.960 > 3 43 Se 0.00000000000000 0.83333333333333 0.40011195719837 78.960 > 3 44 Se 0.33333333333333 0.83333333333333 0.40011195719837 78.960 > 3 45 Se 0.66666666666667 0.83333333333333 0.40011195719837 78.960 > 3 46 Se 0.00000000000000 0.16666666666667 0.90011195719837 78.960 > 3 47 Se 0.33333333333333 0.16666666666667 0.90011195719837 78.960 > 3 48 Se 0.66666666666667 0.16666666666667 0.90011195719837 78.960 > 3 49 Se 0.00000000000000 0.50000000000000 0.90011195719837 78.960 > 3 50 Se 0.33333333333333 0.50000000000000 0.90011195719837 78.960 > 3 51 Se 0.66666666666667 0.50000000000000 0.90011195719837 78.960 > 3 52 Se 0.00000000000000 0.83333333333333 0.90011195719837 78.960 > 3 53 Se 0.33333333333333 0.83333333333333 0.90011195719837 78.960 > 3 54 Se 0.66666666666667 0.83333333333333 0.90011195719837 78.960 > 3 55 Se 0.16666666666667 0.00000000000000 0.09988804280163 78.960 > 4 56 Se 0.50000000000000 0.00000000000000 0.09988804280163 78.960 > 4 57 Se 0.83333333333333 0.00000000000000 0.09988804280163 78.960 > 4 58 Se 0.16666666666667 0.33333333333333 0.09988804280163 78.960 > 4 59 Se 0.50000000000000 0.33333333333333 0.09988804280163 78.960 > 4 60 Se 0.83333333333333 0.33333333333333 0.09988804280163 78.960 > 4 61 Se 0.16666666666667 0.66666666666667 0.09988804280163 78.960 > 4 62 Se 0.50000000000000 0.66666666666667 0.09988804280163 78.960 > 4 63 Se 0.83333333333333 0.66666666666667 0.09988804280163 78.960 > 4 64 Se 0.16666666666667 0.00000000000000 0.59988804280163 78.960 > 4 65 Se 0.50000000000000 0.00000000000000 0.59988804280163 78.960 > 4 66 Se 0.83333333333333 0.00000000000000 0.59988804280163 78.960 > 4 67 Se 0.16666666666667 0.33333333333333 0.59988804280163 78.960 > 4 68 Se 0.50000000000000 0.33333333333333 0.59988804280163 78.960 > 4 69 Se 0.83333333333333 0.33333333333333 0.59988804280163 78.960 > 4 70 Se 0.16666666666667 0.66666666666667 0.59988804280163 78.960 > 4 71 Se 0.50000000000000 0.66666666666667 0.59988804280163 78.960 > 4 72 Se 0.83333333333333 0.66666666666667 0.59988804280163 78.960 > 4 *73 Cs 0.16666666666667 0.00000000000000 0.32507861910190 132.905 > 5 74 Cs 0.50000000000000 0.00000000000000 0.32507861910190 132.905 > 5 75 Cs 0.83333333333333 0.00000000000000 0.32507861910190 132.905 > 5 76 Cs 0.16666666666667 0.33333333333333 0.32507861910190 132.905 > 5 77 Cs 0.50000000000000 0.33333333333333 0.32507861910190 132.905 > 5 78 Cs 0.83333333333333 0.33333333333333 0.32507861910190 132.905 > 5 79 Cs 0.16666666666667 0.66666666666667 0.32507861910190 132.905 > 5 80 Cs 0.50000000000000 0.66666666666667 0.32507861910190 132.905 > 5 81 Cs 0.83333333333333 0.66666666666667 0.32507861910190 132.905 > 5 82 Cs 0.16666666666667 0.00000000000000 0.82507861910190 132.905 > 5 83 Cs 0.50000000000000 0.00000000000000 0.82507861910190 132.905 > 5 84 Cs 0.83333333333333 0.00000000000000 0.82507861910190 132.905 > 5 85 Cs 0.16666666666667 0.33333333333333 0.82507861910190 132.905 > 5 86 Cs 0.50000000000000 0.33333333333333 0.82507861910190 132.905 > 5 87 Cs 0.83333333333333 0.33333333333333 0.82507861910190 132.905 > 5 88 Cs 0.16666666666667 0.66666666666667 0.82507861910190 132.905 > 5 89 Cs 0.50000000000000 0.66666666666667 0.82507861910190 132.905 > 5 90 Cs 0.83333333333333 0.66666666666667 0.82507861910190 132.905 > 5 91 Cs 0.00000000000000 0.16666666666667 0.17492138089810 132.905 > 6 92 Cs 0.33333333333333 0.16666666666667 0.17492138089810 132.905 > 6 93 Cs 0.66666666666667 0.16666666666667 0.17492138089810 132.905 > 6 94 Cs 0.00000000000000 0.50000000000000 0.17492138089810 132.905 > 6 95 Cs 0.33333333333333 0.50000000000000 0.17492138089810 132.905 > 6 96 Cs 0.66666666666667 0.50000000000000 0.17492138089810 132.905 > 6 97 Cs 0.00000000000000 0.83333333333333 0.17492138089810 132.905 > 6 98 Cs 0.33333333333333 0.83333333333333 0.17492138089810 132.905 > 6 99 Cs 0.66666666666667 0.83333333333333 0.17492138089810 132.905 > 6 100 Cs 0.00000000000000 0.16666666666667 0.67492138089810 132.905 > 6 101 Cs 0.33333333333333 0.16666666666667 0.67492138089810 132.905 > 6 102 Cs 0.66666666666667 0.16666666666667 0.67492138089810 132.905 > 6 103 Cs 0.00000000000000 0.50000000000000 0.67492138089810 132.905 > 6 104 Cs 0.33333333333333 0.50000000000000 0.67492138089810 132.905 > 6 105 Cs 0.66666666666667 0.50000000000000 0.67492138089810 132.905 > 6 106 Cs 0.00000000000000 0.83333333333333 0.67492138089810 132.905 > 6 107 Cs 0.33333333333333 0.83333333333333 0.67492138089810 132.905 > 6 108 Cs 0.66666666666667 0.83333333333333 0.67492138089810 132.905 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3888262 0.0000000 0.0000000 0.0000000 4.3888262 0.0000000 0.0000000 0.0000000 4.4541720 -------------------------- Born effective charges -------------------------- 1 Na 1.0108932 0.0000000 0.0000000 0.0000000 1.0108932 0.0000000 0.0000000 0.0000000 0.9237252 2 Na 1.0108932 0.0000000 0.0000000 0.0000000 1.0108932 0.0000000 0.0000000 0.0000000 0.9237252 3 Se -2.2232751 0.0000000 0.0000000 0.0000000 -2.2232751 0.0000000 0.0000000 0.0000000 -2.1234862 4 Se -2.2232751 0.0000000 0.0000000 0.0000000 -2.2232751 0.0000000 0.0000000 0.0000000 -2.1234862 5 Cs 1.2123819 0.0000000 0.0000000 0.0000000 1.2123819 0.0000000 0.0000000 0.0000000 1.1997610 6 Cs 1.2123819 0.0000000 0.0000000 0.0000000 1.2123819 0.0000000 0.0000000 0.0000000 1.1997610 ---------------------------------------------------------------------------- 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: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.182 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.194 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:57:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:53]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.915721639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.915721639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.118129619999999 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Se 0.00000000000000 0.50000000000000 0.80022391439675 78.960 4 Se 0.50000000000000 0.00000000000000 0.19977608560325 78.960 5 Cs 0.50000000000000 0.00000000000000 0.65015723820380 132.905 6 Cs 0.00000000000000 0.50000000000000 0.34984276179620 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.747164919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.747164919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.236259239999999 Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 11 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 12 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 13 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 16 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 17 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 18 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 19 21 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 19 22 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 19 23 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 19 24 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 19 25 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 19 26 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 19 27 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 19 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 19 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 19 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 19 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 19 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 19 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 19 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 19 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 19 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 19 37 Se 0.00000000000000 0.16666666666667 0.40011195719837 78.960 > 37 38 Se 0.33333333333333 0.16666666666667 0.40011195719837 78.960 > 37 39 Se 0.66666666666667 0.16666666666667 0.40011195719837 78.960 > 37 40 Se 0.00000000000000 0.50000000000000 0.40011195719837 78.960 > 37 41 Se 0.33333333333333 0.50000000000000 0.40011195719837 78.960 > 37 42 Se 0.66666666666667 0.50000000000000 0.40011195719837 78.960 > 37 43 Se 0.00000000000000 0.83333333333333 0.40011195719837 78.960 > 37 44 Se 0.33333333333333 0.83333333333333 0.40011195719837 78.960 > 37 45 Se 0.66666666666667 0.83333333333333 0.40011195719837 78.960 > 37 46 Se 0.00000000000000 0.16666666666667 0.90011195719837 78.960 > 37 47 Se 0.33333333333333 0.16666666666667 0.90011195719837 78.960 > 37 48 Se 0.66666666666667 0.16666666666667 0.90011195719837 78.960 > 37 49 Se 0.00000000000000 0.50000000000000 0.90011195719837 78.960 > 37 50 Se 0.33333333333333 0.50000000000000 0.90011195719837 78.960 > 37 51 Se 0.66666666666667 0.50000000000000 0.90011195719837 78.960 > 37 52 Se 0.00000000000000 0.83333333333333 0.90011195719837 78.960 > 37 53 Se 0.33333333333333 0.83333333333333 0.90011195719837 78.960 > 37 54 Se 0.66666666666667 0.83333333333333 0.90011195719837 78.960 > 37 55 Se 0.16666666666667 0.00000000000000 0.09988804280163 78.960 > 55 56 Se 0.50000000000000 0.00000000000000 0.09988804280163 78.960 > 55 57 Se 0.83333333333333 0.00000000000000 0.09988804280163 78.960 > 55 58 Se 0.16666666666667 0.33333333333333 0.09988804280163 78.960 > 55 59 Se 0.50000000000000 0.33333333333333 0.09988804280163 78.960 > 55 60 Se 0.83333333333333 0.33333333333333 0.09988804280163 78.960 > 55 61 Se 0.16666666666667 0.66666666666667 0.09988804280163 78.960 > 55 62 Se 0.50000000000000 0.66666666666667 0.09988804280163 78.960 > 55 63 Se 0.83333333333333 0.66666666666667 0.09988804280163 78.960 > 55 64 Se 0.16666666666667 0.00000000000000 0.59988804280163 78.960 > 55 65 Se 0.50000000000000 0.00000000000000 0.59988804280163 78.960 > 55 66 Se 0.83333333333333 0.00000000000000 0.59988804280163 78.960 > 55 67 Se 0.16666666666667 0.33333333333333 0.59988804280163 78.960 > 55 68 Se 0.50000000000000 0.33333333333333 0.59988804280163 78.960 > 55 69 Se 0.83333333333333 0.33333333333333 0.59988804280163 78.960 > 55 70 Se 0.16666666666667 0.66666666666667 0.59988804280163 78.960 > 55 71 Se 0.50000000000000 0.66666666666667 0.59988804280163 78.960 > 55 72 Se 0.83333333333333 0.66666666666667 0.59988804280163 78.960 > 55 73 Cs 0.16666666666667 0.00000000000000 0.32507861910190 132.905 > 73 74 Cs 0.50000000000000 0.00000000000000 0.32507861910190 132.905 > 73 75 Cs 0.83333333333333 0.00000000000000 0.32507861910190 132.905 > 73 76 Cs 0.16666666666667 0.33333333333333 0.32507861910190 132.905 > 73 77 Cs 0.50000000000000 0.33333333333333 0.32507861910190 132.905 > 73 78 Cs 0.83333333333333 0.33333333333333 0.32507861910190 132.905 > 73 79 Cs 0.16666666666667 0.66666666666667 0.32507861910190 132.905 > 73 80 Cs 0.50000000000000 0.66666666666667 0.32507861910190 132.905 > 73 81 Cs 0.83333333333333 0.66666666666667 0.32507861910190 132.905 > 73 82 Cs 0.16666666666667 0.00000000000000 0.82507861910190 132.905 > 73 83 Cs 0.50000000000000 0.00000000000000 0.82507861910190 132.905 > 73 84 Cs 0.83333333333333 0.00000000000000 0.82507861910190 132.905 > 73 85 Cs 0.16666666666667 0.33333333333333 0.82507861910190 132.905 > 73 86 Cs 0.50000000000000 0.33333333333333 0.82507861910190 132.905 > 73 87 Cs 0.83333333333333 0.33333333333333 0.82507861910190 132.905 > 73 88 Cs 0.16666666666667 0.66666666666667 0.82507861910190 132.905 > 73 89 Cs 0.50000000000000 0.66666666666667 0.82507861910190 132.905 > 73 90 Cs 0.83333333333333 0.66666666666667 0.82507861910190 132.905 > 73 91 Cs 0.00000000000000 0.16666666666667 0.17492138089810 132.905 > 91 92 Cs 0.33333333333333 0.16666666666667 0.17492138089810 132.905 > 91 93 Cs 0.66666666666667 0.16666666666667 0.17492138089810 132.905 > 91 94 Cs 0.00000000000000 0.50000000000000 0.17492138089810 132.905 > 91 95 Cs 0.33333333333333 0.50000000000000 0.17492138089810 132.905 > 91 96 Cs 0.66666666666667 0.50000000000000 0.17492138089810 132.905 > 91 97 Cs 0.00000000000000 0.83333333333333 0.17492138089810 132.905 > 91 98 Cs 0.33333333333333 0.83333333333333 0.17492138089810 132.905 > 91 99 Cs 0.66666666666667 0.83333333333333 0.17492138089810 132.905 > 91 100 Cs 0.00000000000000 0.16666666666667 0.67492138089810 132.905 > 91 101 Cs 0.33333333333333 0.16666666666667 0.67492138089810 132.905 > 91 102 Cs 0.66666666666667 0.16666666666667 0.67492138089810 132.905 > 91 103 Cs 0.00000000000000 0.50000000000000 0.67492138089810 132.905 > 91 104 Cs 0.33333333333333 0.50000000000000 0.67492138089810 132.905 > 91 105 Cs 0.66666666666667 0.50000000000000 0.67492138089810 132.905 > 91 106 Cs 0.00000000000000 0.83333333333333 0.67492138089810 132.905 > 91 107 Cs 0.33333333333333 0.83333333333333 0.67492138089810 132.905 > 91 108 Cs 0.66666666666667 0.83333333333333 0.67492138089810 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3888262 0.0000000 0.0000000 0.0000000 4.3888262 0.0000000 0.0000000 0.0000000 4.4541720 -------------------------- Born effective charges -------------------------- 1 Na 1.0108932 0.0000000 0.0000000 0.0000000 1.0108932 0.0000000 0.0000000 0.0000000 0.9237252 2 Na 1.0108932 0.0000000 0.0000000 0.0000000 1.0108932 0.0000000 0.0000000 0.0000000 0.9237252 3 Se -2.2232751 0.0000000 0.0000000 0.0000000 -2.2232751 0.0000000 0.0000000 0.0000000 -2.1234862 4 Se -2.2232751 0.0000000 0.0000000 0.0000000 -2.2232751 0.0000000 0.0000000 0.0000000 -2.1234862 5 Cs 1.2123819 0.0000000 0.0000000 0.0000000 1.2123819 0.0000000 0.0000000 0.0000000 1.1997610 6 Cs 1.2123819 0.0000000 0.0000000 0.0000000 1.2123819 0.0000000 0.0000000 0.0000000 1.1997610 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:57:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:57:58]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.915721639999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.915721639999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.118129619999999 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 3 Se 0.00000000000000 0.50000000000000 0.80022391439675 78.960 4 Se 0.50000000000000 0.00000000000000 0.19977608560325 78.960 5 Cs 0.50000000000000 0.00000000000000 0.65015723820380 132.905 6 Cs 0.00000000000000 0.50000000000000 0.34984276179620 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.747164919999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.747164919999998 0.000000000000000 c 0.000000000000000 0.000000000000000 16.236259239999999 Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.50000000000000 22.990 > 1 11 Na 0.50000000000000 0.16666666666667 0.50000000000000 22.990 > 1 12 Na 0.83333333333333 0.16666666666667 0.50000000000000 22.990 > 1 13 Na 0.16666666666667 0.50000000000000 0.50000000000000 22.990 > 1 14 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 1 15 Na 0.83333333333333 0.50000000000000 0.50000000000000 22.990 > 1 16 Na 0.16666666666667 0.83333333333333 0.50000000000000 22.990 > 1 17 Na 0.50000000000000 0.83333333333333 0.50000000000000 22.990 > 1 18 Na 0.83333333333333 0.83333333333333 0.50000000000000 22.990 > 1 19 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 19 20 Na 0.33333333333333 0.00000000000000 0.00000000000000 22.990 > 19 21 Na 0.66666666666667 0.00000000000000 0.00000000000000 22.990 > 19 22 Na 0.00000000000000 0.33333333333333 0.00000000000000 22.990 > 19 23 Na 0.33333333333333 0.33333333333333 0.00000000000000 22.990 > 19 24 Na 0.66666666666667 0.33333333333333 0.00000000000000 22.990 > 19 25 Na 0.00000000000000 0.66666666666667 0.00000000000000 22.990 > 19 26 Na 0.33333333333333 0.66666666666667 0.00000000000000 22.990 > 19 27 Na 0.66666666666667 0.66666666666667 0.00000000000000 22.990 > 19 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 19 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 19 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 19 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 19 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 19 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 19 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 19 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 19 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 19 37 Se 0.00000000000000 0.16666666666667 0.40011195719837 78.960 > 37 38 Se 0.33333333333333 0.16666666666667 0.40011195719837 78.960 > 37 39 Se 0.66666666666667 0.16666666666667 0.40011195719837 78.960 > 37 40 Se 0.00000000000000 0.50000000000000 0.40011195719837 78.960 > 37 41 Se 0.33333333333333 0.50000000000000 0.40011195719837 78.960 > 37 42 Se 0.66666666666667 0.50000000000000 0.40011195719837 78.960 > 37 43 Se 0.00000000000000 0.83333333333333 0.40011195719837 78.960 > 37 44 Se 0.33333333333333 0.83333333333333 0.40011195719837 78.960 > 37 45 Se 0.66666666666667 0.83333333333333 0.40011195719837 78.960 > 37 46 Se 0.00000000000000 0.16666666666667 0.90011195719837 78.960 > 37 47 Se 0.33333333333333 0.16666666666667 0.90011195719837 78.960 > 37 48 Se 0.66666666666667 0.16666666666667 0.90011195719837 78.960 > 37 49 Se 0.00000000000000 0.50000000000000 0.90011195719837 78.960 > 37 50 Se 0.33333333333333 0.50000000000000 0.90011195719837 78.960 > 37 51 Se 0.66666666666667 0.50000000000000 0.90011195719837 78.960 > 37 52 Se 0.00000000000000 0.83333333333333 0.90011195719837 78.960 > 37 53 Se 0.33333333333333 0.83333333333333 0.90011195719837 78.960 > 37 54 Se 0.66666666666667 0.83333333333333 0.90011195719837 78.960 > 37 55 Se 0.16666666666667 0.00000000000000 0.09988804280163 78.960 > 55 56 Se 0.50000000000000 0.00000000000000 0.09988804280163 78.960 > 55 57 Se 0.83333333333333 0.00000000000000 0.09988804280163 78.960 > 55 58 Se 0.16666666666667 0.33333333333333 0.09988804280163 78.960 > 55 59 Se 0.50000000000000 0.33333333333333 0.09988804280163 78.960 > 55 60 Se 0.83333333333333 0.33333333333333 0.09988804280163 78.960 > 55 61 Se 0.16666666666667 0.66666666666667 0.09988804280163 78.960 > 55 62 Se 0.50000000000000 0.66666666666667 0.09988804280163 78.960 > 55 63 Se 0.83333333333333 0.66666666666667 0.09988804280163 78.960 > 55 64 Se 0.16666666666667 0.00000000000000 0.59988804280163 78.960 > 55 65 Se 0.50000000000000 0.00000000000000 0.59988804280163 78.960 > 55 66 Se 0.83333333333333 0.00000000000000 0.59988804280163 78.960 > 55 67 Se 0.16666666666667 0.33333333333333 0.59988804280163 78.960 > 55 68 Se 0.50000000000000 0.33333333333333 0.59988804280163 78.960 > 55 69 Se 0.83333333333333 0.33333333333333 0.59988804280163 78.960 > 55 70 Se 0.16666666666667 0.66666666666667 0.59988804280163 78.960 > 55 71 Se 0.50000000000000 0.66666666666667 0.59988804280163 78.960 > 55 72 Se 0.83333333333333 0.66666666666667 0.59988804280163 78.960 > 55 73 Cs 0.16666666666667 0.00000000000000 0.32507861910190 132.905 > 73 74 Cs 0.50000000000000 0.00000000000000 0.32507861910190 132.905 > 73 75 Cs 0.83333333333333 0.00000000000000 0.32507861910190 132.905 > 73 76 Cs 0.16666666666667 0.33333333333333 0.32507861910190 132.905 > 73 77 Cs 0.50000000000000 0.33333333333333 0.32507861910190 132.905 > 73 78 Cs 0.83333333333333 0.33333333333333 0.32507861910190 132.905 > 73 79 Cs 0.16666666666667 0.66666666666667 0.32507861910190 132.905 > 73 80 Cs 0.50000000000000 0.66666666666667 0.32507861910190 132.905 > 73 81 Cs 0.83333333333333 0.66666666666667 0.32507861910190 132.905 > 73 82 Cs 0.16666666666667 0.00000000000000 0.82507861910190 132.905 > 73 83 Cs 0.50000000000000 0.00000000000000 0.82507861910190 132.905 > 73 84 Cs 0.83333333333333 0.00000000000000 0.82507861910190 132.905 > 73 85 Cs 0.16666666666667 0.33333333333333 0.82507861910190 132.905 > 73 86 Cs 0.50000000000000 0.33333333333333 0.82507861910190 132.905 > 73 87 Cs 0.83333333333333 0.33333333333333 0.82507861910190 132.905 > 73 88 Cs 0.16666666666667 0.66666666666667 0.82507861910190 132.905 > 73 89 Cs 0.50000000000000 0.66666666666667 0.82507861910190 132.905 > 73 90 Cs 0.83333333333333 0.66666666666667 0.82507861910190 132.905 > 73 91 Cs 0.00000000000000 0.16666666666667 0.17492138089810 132.905 > 91 92 Cs 0.33333333333333 0.16666666666667 0.17492138089810 132.905 > 91 93 Cs 0.66666666666667 0.16666666666667 0.17492138089810 132.905 > 91 94 Cs 0.00000000000000 0.50000000000000 0.17492138089810 132.905 > 91 95 Cs 0.33333333333333 0.50000000000000 0.17492138089810 132.905 > 91 96 Cs 0.66666666666667 0.50000000000000 0.17492138089810 132.905 > 91 97 Cs 0.00000000000000 0.83333333333333 0.17492138089810 132.905 > 91 98 Cs 0.33333333333333 0.83333333333333 0.17492138089810 132.905 > 91 99 Cs 0.66666666666667 0.83333333333333 0.17492138089810 132.905 > 91 100 Cs 0.00000000000000 0.16666666666667 0.67492138089810 132.905 > 91 101 Cs 0.33333333333333 0.16666666666667 0.67492138089810 132.905 > 91 102 Cs 0.66666666666667 0.16666666666667 0.67492138089810 132.905 > 91 103 Cs 0.00000000000000 0.50000000000000 0.67492138089810 132.905 > 91 104 Cs 0.33333333333333 0.50000000000000 0.67492138089810 132.905 > 91 105 Cs 0.66666666666667 0.50000000000000 0.67492138089810 132.905 > 91 106 Cs 0.00000000000000 0.83333333333333 0.67492138089810 132.905 > 91 107 Cs 0.33333333333333 0.83333333333333 0.67492138089810 132.905 > 91 108 Cs 0.66666666666667 0.83333333333333 0.67492138089810 132.905 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3888262 0.0000000 0.0000000 0.0000000 4.3888262 0.0000000 0.0000000 0.0000000 4.4541720 -------------------------- Born effective charges -------------------------- 1 Na 1.0108932 0.0000000 0.0000000 0.0000000 1.0108932 0.0000000 0.0000000 0.0000000 0.9237252 2 Na 1.0108932 0.0000000 0.0000000 0.0000000 1.0108932 0.0000000 0.0000000 0.0000000 0.9237252 3 Se -2.2232751 0.0000000 0.0000000 0.0000000 -2.2232751 0.0000000 0.0000000 0.0000000 -2.1234862 4 Se -2.2232751 0.0000000 0.0000000 0.0000000 -2.2232751 0.0000000 0.0000000 0.0000000 -2.1234862 5 Cs 1.2123819 0.0000000 0.0000000 0.0000000 1.2123819 0.0000000 0.0000000 0.0000000 1.1997610 6 Cs 1.2123819 0.0000000 0.0000000 0.0000000 1.2123819 0.0000000 0.0000000 0.0000000 1.1997610 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 10 10 6 ] 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: 0.71, Number of G-points: 303, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.455 ( 0.000 0.000 -0.000) 0.000 1.455 ( -0.000 0.000 -0.000) 0.000 1.823 ( -0.000 0.000 0.000) 0.000 1.892 ( 0.000 0.000 0.000) 0.000 1.892 ( -0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 -0.000) 0.000 2.639 ( 0.000 0.000 -0.000) 0.000 3.316 ( 0.000 0.000 0.000) 0.000 4.398 ( 0.000 0.000 -0.000) 0.000 4.557 ( 0.000 0.000 -0.000) 0.000 4.557 ( 0.000 0.000 -0.000) 0.000 5.528 ( 0.000 0.000 -0.000) 0.000 5.528 ( 0.000 0.000 -0.000) 0.000 5.702 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 16.583 0.000 0.000) 16.583 0.376 ( 17.916 0.000 0.000) 17.916 0.592 ( 28.219 0.000 0.000) 28.219 1.456 ( 0.146 0.000 0.000) 0.146 1.469 ( 1.114 0.000 0.000) 1.114 1.757 ( -5.375 0.000 0.000) 5.375 1.908 ( 1.572 0.000 0.000) 1.572 2.341 ( 0.466 0.000 0.000) 0.466 2.360 ( 6.475 0.000 0.000) 6.475 2.621 ( -1.826 0.000 0.000) 1.826 2.728 ( 8.364 0.000 0.000) 8.364 3.292 ( -2.328 0.000 0.000) 2.328 4.410 ( 1.125 0.000 0.000) 1.125 4.580 ( 2.253 0.000 0.000) 2.253 5.482 ( -4.670 0.000 0.000) 4.670 5.504 ( -2.271 0.000 0.000) 2.271 5.578 ( -1.351 0.000 0.000) 1.351 5.668 ( -3.013 0.000 0.000) 3.013 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.679 ( 18.970 0.000 0.000) 18.970 0.719 ( 15.566 0.000 0.000) 15.566 1.125 ( 23.378 0.000 0.000) 23.378 1.458 ( -0.049 0.000 0.000) 0.049 1.487 ( 0.437 0.000 0.000) 0.437 1.647 ( -4.705 0.000 0.000) 4.705 1.956 ( 3.126 0.000 0.000) 3.126 2.355 ( 0.851 0.000 0.000) 0.851 2.499 ( 6.158 0.000 0.000) 6.158 2.566 ( -3.457 0.000 0.000) 3.457 2.952 ( 12.715 0.000 0.000) 12.715 3.235 ( -2.578 0.000 0.000) 2.578 4.444 ( 2.305 0.000 0.000) 2.305 4.647 ( 4.338 0.000 0.000) 4.338 5.336 ( -9.350 0.000 0.000) 9.350 5.436 ( -4.355 0.000 0.000) 4.355 5.536 ( -2.748 0.000 0.000) 2.748 5.594 ( -4.171 0.000 0.000) 4.171 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( 12.118 0.000 0.000) 12.118 1.072 ( 19.231 0.000 0.000) 19.231 1.450 ( -0.863 0.000 0.000) 0.863 1.462 ( 5.226 0.000 0.000) 5.226 1.486 ( -0.352 0.000 0.000) 0.352 1.632 ( 7.250 0.000 0.000) 7.250 2.035 ( 4.556 0.000 0.000) 4.556 2.373 ( 0.806 0.000 0.000) 0.806 2.482 ( -4.751 0.000 0.000) 4.751 2.569 ( -0.200 0.000 0.000) 0.200 3.209 ( 11.642 0.000 0.000) 11.642 3.225 ( 2.523 0.000 0.000) 2.523 4.505 ( 3.753 0.000 0.000) 3.753 4.754 ( 6.060 0.000 0.000) 6.060 5.125 ( -10.818 0.000 0.000) 10.818 5.330 ( -6.062 0.000 0.000) 6.062 5.469 ( -3.722 0.000 0.000) 3.722 5.499 ( -4.968 0.000 0.000) 4.968 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 8.329 0.000 0.000) 8.329 1.412 ( 8.937 0.000 0.000) 8.937 1.418 ( -2.477 0.000 0.000) 2.477 1.462 ( -1.180 0.000 0.000) 1.180 1.508 ( 7.285 0.000 0.000) 7.285 1.794 ( 3.990 0.000 0.000) 3.990 2.139 ( 5.585 0.000 0.000) 5.585 2.376 ( -5.614 0.000 0.000) 5.614 2.387 ( 0.683 0.000 0.000) 0.683 2.499 ( -5.257 0.000 0.000) 5.257 3.330 ( 6.436 0.000 0.000) 6.436 3.392 ( 5.769 0.000 0.000) 5.769 4.601 ( 5.727 0.000 0.000) 5.727 4.890 ( 7.206 0.000 0.000) 7.206 4.915 ( -9.570 0.000 0.000) 9.570 5.194 ( -7.199 0.000 0.000) 7.199 5.396 ( -3.109 0.000 0.000) 3.109 5.404 ( -3.890 0.000 0.000) 3.890 ======================= Grid point 5 (6/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.343 ( -4.982 0.000 0.000) 4.982 1.343 ( 4.982 0.000 0.000) 4.982 1.447 ( -0.275 0.000 0.000) 0.275 1.447 ( 0.275 0.000 0.000) 0.275 1.742 ( -8.915 0.000 0.000) 8.915 1.742 ( 8.915 0.000 0.000) 8.915 2.257 ( -5.940 0.000 0.000) 5.940 2.257 ( 5.940 0.000 0.000) 5.940 2.414 ( -2.478 0.000 0.000) 2.478 2.414 ( 2.478 0.000 0.000) 2.478 3.429 ( -2.140 0.000 0.000) 2.140 3.429 ( 2.140 0.000 0.000) 2.140 4.739 ( -7.750 0.000 0.000) 7.750 4.739 ( 7.750 0.000 0.000) 7.750 5.042 ( -7.605 0.000 0.000) 7.605 5.042 ( 7.605 0.000 0.000) 7.605 5.361 ( -0.103 0.000 0.000) 0.103 5.361 ( 0.103 0.000 0.000) 0.103 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( 12.006 12.006 0.000) 16.980 0.499 ( 11.739 11.739 0.000) 16.601 0.834 ( 18.862 18.862 0.000) 26.675 1.437 ( -1.062 -1.062 0.000) 1.502 1.503 ( 2.279 2.279 0.000) 3.223 1.716 ( -3.630 -3.630 0.000) 5.134 1.896 ( 0.445 0.445 0.000) 0.630 2.342 ( 0.112 0.112 0.000) 0.159 2.454 ( 6.224 6.224 0.000) 8.801 2.693 ( 2.597 2.597 0.000) 3.672 2.727 ( 3.907 3.907 0.000) 5.526 3.270 ( -2.010 -2.010 0.000) 2.843 4.339 ( -2.281 -2.281 0.000) 3.226 4.602 ( 1.576 1.576 0.000) 2.229 5.406 ( -5.910 -5.910 0.000) 8.358 5.480 ( -3.780 -3.780 0.000) 5.345 5.621 ( 1.541 1.541 0.000) 2.180 5.669 ( 0.136 0.136 0.000) 0.192 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 16.840 7.175 0.000) 18.305 0.772 ( 13.646 5.372 0.000) 14.665 1.238 ( 19.166 10.010 0.000) 21.622 1.414 ( -1.195 -2.420 0.000) 2.699 1.547 ( 1.734 3.821 0.000) 4.196 1.634 ( -3.681 -1.213 0.000) 3.876 1.939 ( 3.593 -0.637 0.000) 3.649 2.348 ( 0.487 -0.539 0.000) 0.726 2.564 ( 3.997 4.758 0.000) 6.214 2.653 ( -3.423 7.945 0.000) 8.651 2.932 ( 12.322 -1.933 0.000) 12.473 3.224 ( -1.829 -0.911 0.000) 2.043 4.343 ( 1.982 -7.028 0.000) 7.302 4.646 ( 2.832 -0.010 0.000) 2.832 5.254 ( -8.964 -7.667 0.000) 11.795 5.360 ( -7.397 -5.383 0.000) 9.148 5.623 ( -1.032 6.212 0.000) 6.297 5.666 ( -0.691 4.721 0.000) 4.771 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 10.754 2.209 0.000) 10.979 1.109 ( 17.410 3.576 0.000) 17.774 1.389 ( -1.335 -3.123 0.000) 3.397 1.498 ( 1.992 2.737 0.000) 3.385 1.569 ( 0.557 5.131 0.000) 5.161 1.651 ( 9.018 2.277 0.000) 9.301 2.036 ( 5.754 0.463 0.000) 5.773 2.361 ( 0.692 -0.856 0.000) 1.101 2.567 ( -4.975 7.612 0.000) 9.094 2.589 ( -1.923 1.494 0.000) 2.435 3.181 ( 11.265 -2.726 0.000) 11.590 3.227 ( 2.720 0.244 0.000) 2.731 4.404 ( 3.958 -8.432 0.000) 9.315 4.718 ( 4.125 -2.267 0.000) 4.707 5.052 ( -10.489 -7.862 0.000) 13.108 5.198 ( -8.165 -7.082 0.000) 10.808 5.590 ( -1.913 9.534 0.000) 9.724 5.637 ( -2.059 8.578 0.000) 8.822 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 6.793 -0.368 0.000) 6.803 1.351 ( -1.101 -3.813 0.000) 3.969 1.424 ( 9.642 1.221 0.000) 9.719 1.487 ( -0.633 2.013 0.000) 2.110 1.595 ( 4.144 5.789 0.000) 7.119 1.809 ( 3.479 1.501 0.000) 3.788 2.165 ( 6.758 2.475 0.000) 7.197 2.372 ( 0.093 -0.275 0.000) 0.291 2.456 ( -5.415 6.366 0.000) 8.358 2.504 ( -5.254 0.507 0.000) 5.278 3.322 ( 5.511 -0.731 0.000) 5.560 3.360 ( 5.788 -3.068 0.000) 6.551 4.505 ( 6.029 -8.949 0.000) 10.790 4.809 ( 4.746 -4.692 0.000) 6.674 4.841 ( -10.010 -8.241 0.000) 12.966 5.039 ( -7.192 -7.631 0.000) 10.486 5.556 ( -1.164 12.181 0.000) 12.237 5.589 ( -2.390 11.721 0.000) 11.962 ======================= Grid point 16 (11/84) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -3.370 -2.589 0.000) 4.249 1.304 ( 3.370 -2.589 0.000) 4.249 1.486 ( -0.193 2.567 0.000) 2.574 1.486 ( 0.193 2.567 0.000) 2.574 1.761 ( -7.656 1.880 0.000) 7.883 1.761 ( 7.656 1.880 0.000) 7.883 2.302 ( -6.412 3.896 0.000) 7.503 2.302 ( 6.412 3.896 0.000) 7.503 2.422 ( -2.118 1.168 0.000) 2.419 2.422 ( 2.118 1.168 0.000) 2.419 3.403 ( -1.476 -2.370 0.000) 2.792 3.403 ( 1.476 -2.370 0.000) 2.792 4.652 ( -8.406 -8.954 0.000) 12.281 4.652 ( 8.406 -8.954 0.000) 12.281 4.911 ( -5.474 -6.665 0.000) 8.625 4.911 ( 5.474 -6.665 0.000) 8.625 5.553 ( -0.919 13.206 0.000) 13.238 5.553 ( 0.919 13.206 0.000) 13.238 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 8.478 8.478 0.000) 11.990 0.955 ( 11.998 11.998 0.000) 16.967 1.370 ( -1.934 -1.934 0.000) 2.735 1.471 ( 10.718 10.718 0.000) 15.158 1.609 ( -0.110 -0.110 0.000) 0.156 1.622 ( 3.242 3.242 0.000) 4.585 1.964 ( 3.337 3.337 0.000) 4.719 2.340 ( -0.124 -0.124 0.000) 0.176 2.632 ( 1.190 1.190 0.000) 1.683 2.843 ( 4.578 4.578 0.000) 6.474 2.889 ( 3.013 3.013 0.000) 4.261 3.211 ( 0.038 0.038 0.000) 0.053 4.242 ( -2.402 -2.402 0.000) 3.397 4.652 ( 0.785 0.785 0.000) 1.111 5.059 ( -10.805 -10.805 0.000) 15.281 5.232 ( -7.124 -7.124 0.000) 10.075 5.728 ( 3.794 3.794 0.000) 5.366 5.749 ( 3.240 3.240 0.000) 4.582 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 7.225 3.699 0.000) 8.117 1.209 ( 11.612 5.641 0.000) 12.910 1.342 ( -0.035 -0.946 0.000) 0.946 1.536 ( -0.905 0.754 0.000) 1.178 1.671 ( 1.649 4.559 0.000) 4.848 1.738 ( 8.756 5.832 0.000) 10.521 2.072 ( 7.099 3.501 0.000) 7.915 2.346 ( 0.782 -0.379 0.000) 0.869 2.606 ( -3.409 -0.140 0.000) 3.412 2.762 ( -6.088 10.701 0.000) 12.312 3.101 ( 10.666 -4.949 0.000) 11.759 3.237 ( 2.555 0.742 0.000) 2.661 4.237 ( 1.517 -6.919 0.000) 7.084 4.682 ( 2.124 -1.179 0.000) 2.429 4.830 ( -11.442 -12.529 0.000) 16.968 5.079 ( -7.647 -5.494 0.000) 9.416 5.781 ( 1.595 8.321 0.000) 8.473 5.796 ( 1.441 6.801 0.000) 6.952 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 4.197 0.489 0.000) 4.226 1.290 ( -0.762 -2.142 0.000) 2.274 1.464 ( 7.566 2.685 0.000) 8.028 1.526 ( 0.127 1.592 0.000) 1.597 1.708 ( 3.050 4.988 0.000) 5.846 1.852 ( 1.792 2.455 0.000) 3.039 2.236 ( 8.448 4.404 0.000) 9.527 2.370 ( 1.360 0.249 0.000) 1.383 2.521 ( -4.129 1.161 0.000) 4.289 2.621 ( -7.551 8.928 0.000) 11.693 3.277 ( 6.194 -4.711 0.000) 7.782 3.303 ( 3.333 -0.998 0.000) 3.479 4.296 ( 4.348 -10.205 0.000) 11.093 4.605 ( -10.430 -13.195 0.000) 16.820 4.738 ( 3.355 -2.573 0.000) 4.228 4.933 ( -6.488 -4.067 0.000) 7.657 5.801 ( 0.603 11.034 0.000) 11.051 5.811 ( 0.220 9.779 0.000) 9.782 ======================= Grid point 27 (15/84) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( -1.906 -1.310 0.000) 2.313 1.263 ( 1.906 -1.310 0.000) 2.313 1.532 ( -0.196 1.950 0.000) 1.960 1.532 ( 0.196 1.950 0.000) 1.960 1.809 ( -5.219 2.467 0.000) 5.773 1.809 ( 5.219 2.467 0.000) 5.773 2.376 ( -2.934 2.741 0.000) 4.015 2.376 ( 2.934 2.741 0.000) 4.015 2.486 ( -3.101 5.335 0.000) 6.171 2.486 ( 3.101 5.335 0.000) 6.171 3.342 ( -0.235 -3.295 0.000) 3.303 3.342 ( 0.235 -3.295 0.000) 3.303 4.418 ( -7.698 -12.431 0.000) 14.621 4.418 ( 7.698 -12.431 0.000) 14.621 4.819 ( -4.722 -3.287 0.000) 5.753 4.819 ( 4.722 -3.287 0.000) 5.753 5.810 ( -0.274 11.459 0.000) 11.462 5.810 ( 0.274 11.459 0.000) 11.462 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 3.518 3.518 0.000) 4.976 1.269 ( 0.068 0.068 0.000) 0.096 1.403 ( 6.558 6.558 0.000) 9.275 1.542 ( 0.205 0.205 0.000) 0.290 1.745 ( 2.607 2.607 0.000) 3.687 1.850 ( 4.295 4.295 0.000) 6.074 2.182 ( 7.050 7.050 0.000) 9.971 2.352 ( 1.092 1.092 0.000) 1.544 2.584 ( -1.790 -1.790 0.000) 2.532 2.915 ( -1.826 -1.826 0.000) 2.583 3.042 ( 4.871 4.871 0.000) 6.889 3.259 ( 1.371 1.371 0.000) 1.938 4.138 ( -2.867 -2.867 0.000) 4.055 4.574 ( -12.313 -12.313 0.000) 17.413 4.673 ( 0.396 0.396 0.000) 0.560 4.964 ( -5.720 -5.720 0.000) 8.089 5.911 ( 4.512 4.512 0.000) 6.382 5.917 ( 5.046 5.046 0.000) 7.136 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 2.118 1.137 0.000) 2.404 1.262 ( -0.457 -0.664 0.000) 0.806 1.529 ( 4.589 3.409 0.000) 5.716 1.553 ( 0.948 1.279 0.000) 1.592 1.788 ( 2.220 2.753 0.000) 3.537 1.892 ( -0.308 1.074 0.000) 1.117 2.343 ( 8.052 6.068 0.000) 10.083 2.390 ( 2.403 1.885 0.000) 3.055 2.547 ( -1.269 1.216 0.000) 1.758 2.775 ( -8.691 4.849 0.000) 9.952 3.196 ( 6.826 -2.209 0.000) 7.174 3.289 ( 1.241 -0.269 0.000) 1.270 4.117 ( 0.881 -7.195 0.000) 7.249 4.343 ( -9.991 -12.099 0.000) 15.691 4.699 ( 2.177 -1.189 0.000) 2.480 4.852 ( -5.122 -3.921 0.000) 6.450 5.980 ( 2.350 6.772 0.000) 7.168 5.989 ( 2.124 7.258 0.000) 7.563 ======================= Grid point 38 (18/84) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( -0.864 -0.037 0.000) 0.864 1.250 ( 0.864 -0.037 0.000) 0.864 1.570 ( -0.121 1.848 0.000) 1.852 1.570 ( 0.121 1.848 0.000) 1.852 1.848 ( -3.304 1.176 0.000) 3.507 1.848 ( 3.304 1.176 0.000) 3.507 2.431 ( -0.613 3.141 0.000) 3.200 2.431 ( 0.613 3.141 0.000) 3.200 2.600 ( -7.484 4.678 0.000) 8.825 2.600 ( 7.484 4.678 0.000) 8.825 3.287 ( -2.009 -1.706 0.000) 2.636 3.287 ( 2.009 -1.706 0.000) 2.636 4.181 ( -5.627 -10.457 0.000) 11.875 4.181 ( 5.627 -10.457 0.000) 11.875 4.761 ( -3.815 -2.524 0.000) 4.575 4.761 ( 3.815 -2.524 0.000) 4.575 6.007 ( -0.255 7.806 0.000) 7.810 6.007 ( 0.255 7.806 0.000) 7.810 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 124 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.894 0.894 0.000) 1.265 1.257 ( -0.041 -0.041 0.000) 0.058 1.582 ( 1.493 1.493 0.000) 2.112 1.589 ( 2.165 2.165 0.000) 3.061 1.826 ( 1.335 1.335 0.000) 1.888 1.890 ( -1.108 -1.108 0.000) 1.567 2.445 ( 3.290 3.290 0.000) 4.652 2.476 ( 6.439 6.439 0.000) 9.106 2.562 ( 0.393 0.393 0.000) 0.555 2.775 ( -4.346 -4.346 0.000) 6.146 3.217 ( 3.517 3.517 0.000) 4.974 3.293 ( 0.371 0.371 0.000) 0.525 4.009 ( -3.139 -3.139 0.000) 4.439 4.127 ( -8.763 -8.763 0.000) 12.393 4.692 ( 0.476 0.476 0.000) 0.673 4.777 ( -3.406 -3.406 0.000) 4.816 6.086 ( 3.588 3.588 0.000) 5.074 6.096 ( 3.303 3.303 0.000) 4.671 ======================= Grid point 49 (20/84) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( -0.262 0.334 0.000) 0.425 1.255 ( 0.262 0.334 0.000) 0.425 1.606 ( -0.507 1.529 0.000) 1.611 1.606 ( 0.507 1.529 0.000) 1.611 1.857 ( -1.820 -0.163 0.000) 1.828 1.857 ( 1.820 -0.163 0.000) 1.828 2.508 ( -2.387 4.212 0.000) 4.841 2.508 ( 2.387 4.212 0.000) 4.841 2.649 ( -7.094 -0.050 0.000) 7.094 2.649 ( 7.094 -0.050 0.000) 7.094 3.282 ( -1.952 0.975 0.000) 2.182 3.282 ( 1.952 0.975 0.000) 2.182 4.004 ( -2.946 -6.606 0.000) 7.233 4.004 ( 2.946 -6.606 0.000) 7.233 4.719 ( -2.162 -1.489 0.000) 2.625 4.719 ( 2.162 -1.489 0.000) 2.625 6.126 ( -0.297 3.865 0.000) 3.876 6.126 ( 0.297 3.865 0.000) 3.876 ======================= Grid point 65 (21/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.000 0.000 0.000) 0.000 1.259 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.575 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 3.299 ( -0.000 -0.000 0.000) 0.000 3.299 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 3.932 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 4.703 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 6.165 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( -0.000 0.000 13.671) 13.671 0.289 ( 0.000 0.000 13.671) 13.671 0.543 ( 0.000 0.000 26.014) 26.014 1.381 ( 0.000 0.000 -6.450) 6.450 1.381 ( 0.000 0.000 -6.450) 6.450 1.810 ( 0.000 0.000 -1.567) 1.567 1.933 ( 0.000 0.000 3.197) 3.197 1.933 ( 0.000 0.000 3.197) 3.197 2.638 ( 0.000 0.000 -0.102) 0.102 2.638 ( 0.000 0.000 -0.102) 0.102 2.831 ( 0.000 0.000 -14.336) 14.336 3.459 ( 0.000 0.000 8.828) 8.828 4.399 ( 0.000 0.000 0.049) 0.049 4.556 ( 0.000 0.000 -0.064) 0.064 4.556 ( 0.000 -0.000 -0.064) 0.064 5.527 ( 0.000 0.000 -0.072) 0.072 5.527 ( 0.000 -0.000 -0.072) 0.072 6.277 ( 0.000 0.000 -0.061) 0.061 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.10 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.392 ( 9.262 0.000 9.724) 13.429 0.475 ( 14.219 0.000 8.420) 16.525 0.812 ( 21.599 0.000 16.585) 27.232 1.389 ( 0.785 0.000 -5.953) 6.004 1.423 ( 1.937 0.000 -6.259) 6.552 1.732 ( -4.420 0.000 0.890) 4.509 1.942 ( 0.986 0.000 2.739) 2.911 2.097 ( 10.845 0.000 -5.462) 12.143 2.516 ( -8.647 0.000 -4.528) 9.761 2.620 ( -1.763 0.000 -0.040) 1.763 2.836 ( 6.098 0.000 4.703) 7.701 3.362 ( -4.157 0.000 7.223) 8.334 4.406 ( 1.210 0.000 -0.178) 1.223 4.579 ( 2.252 0.000 -0.065) 2.253 4.990 ( 20.944 0.000 -18.727) 28.096 5.497 ( -3.080 0.000 -0.128) 3.083 5.503 ( -2.265 0.000 -0.067) 2.266 6.049 ( -15.695 0.000 8.784) 17.985 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 15.533 0.000 0.576) 15.543 0.774 ( 14.281 0.000 5.105) 15.167 1.267 ( 20.752 0.000 10.984) 23.479 1.409 ( 1.003 0.000 -4.542) 4.652 1.434 ( -0.519 0.000 -6.162) 6.184 1.656 ( -2.614 0.000 2.825) 3.849 1.975 ( 2.287 0.000 1.560) 2.769 2.293 ( 6.129 0.000 -4.837) 7.808 2.416 ( 0.225 0.000 -8.181) 8.185 2.568 ( -3.373 0.000 0.103) 3.375 3.027 ( 11.334 0.000 5.603) 12.643 3.296 ( -2.412 0.000 5.137) 5.675 4.444 ( 2.426 0.000 -0.010) 2.426 4.646 ( 4.338 0.000 -0.066) 4.339 5.227 ( 3.129 0.000 -10.369) 10.831 5.402 ( -5.322 0.000 -2.370) 5.826 5.436 ( -4.348 0.000 -0.054) 4.348 5.770 ( -11.233 0.000 7.340) 13.419 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.30 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 17.303 0.000 -4.838) 17.967 1.036 ( 11.243 0.000 3.254) 11.704 1.411 ( -0.885 0.000 -5.631) 5.700 1.423 ( 0.179 0.000 -2.617) 2.623 1.522 ( 1.164 0.000 2.912) 3.136 1.708 ( 9.110 0.000 6.462) 11.169 2.038 ( 3.999 0.000 0.317) 4.012 2.311 ( -0.435 0.000 -6.102) 6.118 2.485 ( -4.719 0.000 0.220) 4.724 2.518 ( 5.108 0.000 -3.395) 6.134 3.248 ( 8.076 0.000 3.945) 8.988 3.292 ( 4.317 0.000 4.797) 6.453 4.506 ( 3.728 0.000 0.057) 3.729 4.753 ( 6.063 0.000 -0.062) 6.064 5.125 ( -9.975 0.000 0.027) 9.975 5.329 ( -6.057 0.000 -0.043) 6.057 5.350 ( -0.960 0.000 -7.170) 7.234 5.580 ( -7.960 0.000 3.877) 8.854 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 7.586 0.000 1.705) 7.775 1.317 ( 12.478 0.000 -7.343) 14.478 1.408 ( 0.950 0.000 -4.133) 4.241 1.409 ( -1.720 0.000 -0.894) 1.939 1.507 ( 0.511 0.000 -0.241) 0.565 1.804 ( -1.767 0.000 -1.414) 2.263 2.137 ( 5.530 0.000 -0.212) 5.534 2.349 ( 4.515 0.000 -1.034) 4.632 2.378 ( -5.700 0.000 0.174) 5.703 2.549 ( -2.045 0.000 2.926) 3.570 3.365 ( 6.224 0.000 3.108) 6.957 3.435 ( 5.211 0.000 3.584) 6.325 4.600 ( 5.642 0.000 -0.079) 5.642 4.889 ( 7.212 0.000 -0.053) 7.212 4.916 ( -9.798 0.000 0.154) 9.799 5.193 ( -7.199 0.000 -0.038) 7.199 5.330 ( -0.690 0.000 -4.341) 4.395 5.435 ( -6.138 0.000 1.252) 6.265 ======================= Grid point 126 (27/84) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -4.351 0.000 0.399) 4.369 1.348 ( 4.351 0.000 0.399) 4.369 1.412 ( -1.458 0.000 -3.206) 3.522 1.412 ( 1.458 0.000 -3.206) 3.522 1.663 ( -10.522 0.000 -6.327) 12.278 1.663 ( 10.522 0.000 -6.327) 12.278 2.257 ( -6.096 0.000 -0.066) 6.096 2.257 ( 6.096 0.000 -0.066) 6.096 2.463 ( -5.678 0.000 3.865) 6.869 2.463 ( 5.678 0.000 3.865) 6.869 3.465 ( -2.331 0.000 3.138) 3.909 3.465 ( 2.331 0.000 3.138) 3.909 4.737 ( -7.808 0.000 -0.134) 7.809 4.737 ( 7.808 0.000 -0.134) 7.809 5.041 ( -7.610 0.000 -0.043) 7.610 5.041 ( 7.610 0.000 -0.043) 7.610 5.344 ( -2.532 0.000 -1.477) 2.931 5.344 ( 2.532 0.000 -1.477) 2.931 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.10 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 8.617 8.617 6.103) 13.629 0.585 ( 10.329 10.329 7.515) 16.427 0.996 ( 15.671 15.671 12.825) 25.605 1.404 ( -0.577 -0.577 -4.832) 4.900 1.432 ( 2.445 2.445 -6.266) 7.156 1.697 ( -2.898 -2.898 0.931) 4.202 1.935 ( 0.335 0.335 3.104) 3.140 2.201 ( 7.436 7.436 -6.447) 12.335 2.443 ( -3.738 -3.738 -6.354) 8.266 2.690 ( 2.554 2.554 -0.207) 3.617 2.844 ( 3.339 3.339 6.377) 7.935 3.332 ( -2.365 -2.365 5.999) 6.868 4.348 ( -2.079 -2.079 0.794) 3.046 4.595 ( 1.447 1.447 -0.659) 2.150 5.180 ( 11.276 11.276 -16.119) 22.675 5.406 ( -5.889 -5.889 -0.034) 8.329 5.534 ( -0.092 -0.092 -0.482) 0.499 5.936 ( -8.679 -8.679 8.555) 14.962 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.20 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 14.073 7.066 -0.059) 15.748 0.832 ( 12.594 5.386 5.287) 14.683 1.333 ( 12.183 4.195 4.923) 13.793 1.396 ( 2.592 1.294 -0.913) 3.037 1.485 ( 2.584 3.875 -5.450) 7.169 1.644 ( -1.326 -0.915 2.885) 3.304 1.965 ( 2.598 -0.203 2.130) 3.366 2.300 ( 0.692 -0.530 -4.890) 4.968 2.442 ( 4.547 3.724 -8.869) 10.640 2.670 ( -3.233 8.432 0.453) 9.042 3.006 ( 10.770 -1.883 5.502) 12.240 3.284 ( -1.906 -1.033 5.017) 5.466 4.351 ( 1.822 -6.603 0.701) 6.886 4.639 ( 2.904 -0.191 -0.645) 2.981 5.250 ( -7.997 -5.813 -0.694) 9.910 5.313 ( -0.809 -0.765 -4.468) 4.605 5.506 ( -1.475 4.334 -4.442) 6.379 5.779 ( -5.938 1.071 5.145) 7.930 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.30 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.030 ( 14.285 3.682 -2.784) 15.012 1.071 ( 11.415 3.180 1.693) 11.970 1.362 ( -0.508 -2.509 -2.741) 3.750 1.469 ( -0.578 2.388 -2.931) 3.825 1.560 ( 1.000 3.177 -0.425) 3.358 1.732 ( 8.711 2.333 6.069) 10.870 2.042 ( 4.985 0.662 0.561) 5.060 2.293 ( 0.103 -1.082 -6.169) 6.264 2.538 ( 2.608 2.766 -2.100) 4.343 2.586 ( -4.349 7.798 0.019) 8.929 3.226 ( 9.550 -2.507 3.838) 10.593 3.282 ( 2.616 -0.691 4.373) 5.143 4.409 ( 3.768 -8.231 0.380) 9.060 4.712 ( 4.184 -2.374 -0.530) 4.839 5.053 ( -10.519 -8.072 0.094) 13.260 5.209 ( -7.693 -6.045 0.979) 9.833 5.499 ( 0.115 10.072 -6.385) 11.926 5.683 ( -4.125 7.326 2.382) 8.738 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.40 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 6.272 -0.274 1.611) 6.482 1.333 ( 8.264 0.951 -6.690) 10.675 1.357 ( 2.418 -1.877 -0.060) 3.062 1.451 ( -0.404 2.195 -2.933) 3.685 1.568 ( 1.425 4.888 -1.899) 5.434 1.813 ( -1.768 0.855 -1.801) 2.665 2.162 ( 6.592 2.450 -0.230) 7.036 2.333 ( 3.297 -0.165 -1.294) 3.545 2.468 ( -5.054 7.158 1.011) 8.821 2.554 ( -2.390 0.600 3.037) 3.911 3.354 ( 5.456 -1.066 2.865) 6.254 3.401 ( 5.203 -3.196 3.472) 7.025 4.505 ( 5.858 -8.890 0.030) 10.646 4.805 ( 4.880 -4.686 -0.376) 6.776 4.840 ( -10.113 -8.365 -0.098) 13.124 5.049 ( -7.573 -7.331 0.822) 10.572 5.504 ( 0.604 12.452 -4.028) 13.101 5.601 ( -3.864 11.100 0.456) 11.762 ======================= Grid point 137 (32/84) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -3.013 -2.095 0.740) 3.744 1.313 ( 3.013 -2.095 0.740) 3.744 1.447 ( -1.240 2.116 -3.502) 4.276 1.447 ( 1.240 2.116 -3.502) 4.276 1.691 ( -8.697 2.546 -5.687) 10.699 1.691 ( 8.697 2.546 -5.687) 10.699 2.298 ( -6.256 3.610 -0.218) 7.226 2.298 ( 6.256 3.610 -0.218) 7.226 2.475 ( -4.582 1.472 4.003) 6.259 2.475 ( 4.582 1.472 4.003) 6.259 3.437 ( -1.693 -2.551 3.003) 4.288 3.437 ( 1.693 -2.551 3.003) 4.288 4.650 ( -8.371 -8.946 -0.166) 12.253 4.650 ( 8.371 -8.946 -0.166) 12.253 4.912 ( -5.838 -6.547 0.073) 8.772 4.912 ( 5.838 -6.547 0.073) 8.772 5.534 ( -2.482 12.993 -1.641) 13.329 5.534 ( 2.482 12.993 -1.641) 13.329 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.20 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 11.291 11.291 -1.930) 16.083 0.973 ( 7.887 7.887 4.816) 12.150 1.338 ( -1.112 -1.112 -2.692) 3.118 1.501 ( 3.452 3.452 0.424) 4.901 1.569 ( 4.036 4.036 -4.786) 7.449 1.662 ( 4.754 4.754 6.468) 9.329 1.989 ( 2.743 2.743 2.050) 4.387 2.280 ( -0.876 -0.876 -6.376) 6.495 2.535 ( 4.225 4.225 -6.097) 8.536 2.840 ( 4.599 4.599 -0.268) 6.509 2.979 ( 2.210 2.210 6.084) 6.840 3.264 ( -0.636 -0.636 4.399) 4.491 4.252 ( -2.522 -2.522 0.932) 3.686 4.646 ( 0.929 0.929 -0.585) 1.438 5.060 ( -10.787 -10.787 0.049) 15.255 5.247 ( -6.289 -6.289 1.332) 8.993 5.615 ( 5.318 5.318 -7.314) 10.491 5.807 ( 1.334 1.334 2.535) 3.160 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.30 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 6.703 4.197 2.717) 8.362 1.168 ( 11.979 6.668 -3.483) 14.145 1.320 ( -0.565 -1.544 -0.842) 1.847 1.502 ( -1.141 0.732 -2.354) 2.716 1.641 ( 2.443 4.523 -2.697) 5.805 1.795 ( 5.501 3.406 3.151) 7.197 2.080 ( 6.256 3.395 0.688) 7.151 2.284 ( 1.637 0.437 -5.000) 5.279 2.589 ( 0.890 1.975 -0.744) 2.290 2.789 ( -6.035 11.199 1.556) 12.817 3.141 ( 9.672 -5.659 3.420) 11.716 3.274 ( 1.871 -0.020 3.258) 3.757 4.242 ( 1.226 -6.978 0.509) 7.103 4.678 ( 2.249 -0.964 -0.326) 2.469 4.831 ( -11.474 -12.498 0.036) 16.966 5.095 ( -7.964 -5.697 1.450) 9.899 5.701 ( 3.178 8.975 -5.654) 11.073 5.823 ( 0.149 6.066 1.037) 6.156 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.40 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 3.819 0.755 2.044) 4.397 1.309 ( -0.736 -1.444 1.065) 1.940 1.386 ( 8.261 2.776 -5.516) 10.314 1.492 ( 0.244 1.731 -2.925) 3.408 1.676 ( 1.951 5.254 -2.517) 6.143 1.834 ( -1.648 1.091 -3.026) 3.614 2.232 ( 8.138 4.356 -0.274) 9.234 2.346 ( 3.808 1.411 -0.678) 4.117 2.573 ( -2.053 1.583 3.612) 4.446 2.647 ( -7.343 9.464 2.053) 12.154 3.305 ( 5.842 -4.833 2.475) 7.976 3.334 ( 3.345 -1.831 2.767) 4.711 4.297 ( 4.155 -10.249 0.045) 11.059 4.604 ( -10.486 -13.158 -0.049) 16.826 4.737 ( 3.485 -2.376 -0.110) 4.220 4.942 ( -6.854 -4.224 0.768) 8.088 5.751 ( 1.951 11.092 -3.827) 11.895 5.814 ( -1.016 9.365 -0.408) 9.429 ======================= Grid point 148 (36/84) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -1.953 -0.835 1.730) 2.740 1.282 ( 1.953 -0.835 1.730) 2.740 1.484 ( -1.997 1.550 -4.214) 4.914 1.484 ( 1.997 1.550 -4.214) 4.914 1.754 ( -5.185 3.265 -4.461) 7.580 1.754 ( 5.185 3.265 -4.461) 7.580 2.373 ( -3.614 3.231 -0.237) 4.854 2.373 ( 3.614 3.231 -0.237) 4.854 2.541 ( -0.937 5.105 4.203) 6.679 2.541 ( 0.937 5.105 4.203) 6.679 3.370 ( -0.516 -3.701 2.542) 4.520 3.370 ( 0.516 -3.701 2.542) 4.520 4.417 ( -7.697 -12.431 -0.123) 14.622 4.417 ( 7.697 -12.431 -0.123) 14.622 4.822 ( -4.959 -3.235 0.212) 5.925 4.822 ( 4.959 -3.235 0.212) 5.925 5.787 ( -1.558 11.224 -2.073) 11.520 5.787 ( 1.558 11.224 -2.073) 11.520 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.30 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 3.201 3.201 2.902) 5.378 1.299 ( -0.589 -0.589 1.221) 1.478 1.320 ( 7.445 7.445 -4.995) 11.653 1.509 ( 0.337 0.337 -2.698) 2.740 1.722 ( 3.033 3.033 -2.105) 4.778 1.848 ( 1.419 1.419 -1.748) 2.661 2.184 ( 6.713 6.713 0.244) 9.496 2.318 ( 2.953 2.953 -1.968) 4.617 2.613 ( 0.379 0.379 2.312) 2.374 2.976 ( -2.339 -2.339 4.896) 5.909 3.041 ( 4.952 4.952 -0.065) 7.003 3.283 ( 0.979 0.979 2.291) 2.677 4.140 ( -3.084 -3.084 0.227) 4.367 4.574 ( -12.351 -12.351 0.025) 17.467 4.673 ( 0.541 0.541 0.021) 0.766 4.975 ( -6.006 -6.006 0.939) 8.545 5.852 ( 5.814 5.814 -4.549) 9.397 5.923 ( 3.690 3.690 -0.150) 5.221 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.40 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 1.943 1.221 2.356) 3.289 1.290 ( -0.426 -0.473 2.239) 2.328 1.447 ( 4.711 3.001 -5.778) 8.037 1.524 ( 0.768 1.479 -3.098) 3.518 1.765 ( 1.713 3.229 -2.008) 4.170 1.850 ( -1.141 0.370 -4.102) 4.274 2.339 ( 7.748 6.078 -0.322) 9.853 2.392 ( 3.768 3.088 0.478) 4.895 2.609 ( -0.294 1.713 4.699) 5.010 2.817 ( -8.943 5.700 3.482) 11.162 3.209 ( 7.093 -3.230 1.280) 7.898 3.309 ( 1.134 -0.668 1.879) 2.295 4.116 ( 0.746 -7.320 -0.119) 7.359 4.342 ( -10.064 -12.156 -0.079) 15.782 4.701 ( 2.231 -1.069 0.189) 2.481 4.858 ( -5.300 -4.037 0.506) 6.681 5.941 ( 3.046 7.438 -3.492) 8.763 5.974 ( 1.351 6.304 -1.332) 6.583 ======================= Grid point 159 (39/84) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( -1.001 0.124 2.330) 2.539 1.276 ( 1.001 0.124 2.330) 2.539 1.514 ( -1.967 1.463 -4.728) 5.326 1.514 ( 1.967 1.463 -4.728) 5.326 1.809 ( -2.501 1.924 -3.250) 4.530 1.809 ( 2.501 1.924 -3.250) 4.530 2.439 ( -0.542 3.725 0.280) 3.775 2.439 ( 0.542 3.725 0.280) 3.775 2.652 ( -5.951 4.712 4.480) 8.814 2.652 ( 5.951 4.712 4.480) 8.814 3.304 ( -2.175 -2.306 1.638) 3.568 3.304 ( 2.175 -2.306 1.638) 3.568 4.179 ( -5.663 -10.531 -0.199) 11.959 4.179 ( 5.663 -10.531 -0.199) 11.959 4.764 ( -3.886 -2.493 0.286) 4.626 4.764 ( 3.886 -2.493 0.286) 4.626 5.979 ( -0.793 7.627 -2.451) 8.050 5.979 ( 0.793 7.627 -2.451) 8.050 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.40 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( 0.880 0.880 2.386) 2.691 1.286 ( -0.093 -0.093 2.535) 2.539 1.502 ( 2.395 2.395 -5.874) 6.780 1.548 ( 0.678 0.678 -4.071) 4.182 1.808 ( 1.291 1.291 -1.647) 2.459 1.849 ( -0.486 -0.486 -3.581) 3.646 2.466 ( 3.949 3.949 1.395) 5.756 2.471 ( 6.328 6.328 -0.406) 8.958 2.634 ( 0.858 0.858 5.787) 5.913 2.824 ( -4.541 -4.541 4.497) 7.840 3.219 ( 3.587 3.587 0.221) 5.077 3.306 ( 0.071 0.071 1.221) 1.225 4.006 ( -3.210 -3.210 -0.316) 4.551 4.125 ( -8.841 -8.841 -0.208) 12.505 4.695 ( 0.500 0.500 0.312) 0.773 4.781 ( -3.452 -3.452 0.356) 4.895 6.054 ( 3.739 3.739 -3.064) 6.112 6.068 ( 2.980 2.980 -2.181) 4.746 ======================= Grid point 170 (41/84) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -0.353 0.308 2.439) 2.483 1.282 ( 0.353 0.308 2.439) 2.483 1.542 ( -1.331 1.122 -5.321) 5.599 1.542 ( 1.331 1.122 -5.321) 5.599 1.831 ( -1.115 0.389 -2.234) 2.527 1.831 ( 1.115 0.389 -2.234) 2.527 2.530 ( -1.410 5.078 0.963) 5.358 2.530 ( 1.410 5.078 0.963) 5.358 2.698 ( -6.208 -0.449 4.947) 7.951 2.698 ( 6.208 -0.449 4.947) 7.951 3.289 ( -2.236 0.640 0.670) 2.421 3.289 ( 2.236 0.640 0.670) 2.421 4.000 ( -2.993 -6.669 -0.333) 7.318 4.000 ( 2.993 -6.669 -0.333) 7.318 4.722 ( -2.161 -1.479 0.321) 2.638 4.722 ( 2.161 -1.479 0.321) 2.638 6.095 ( -0.343 3.768 -2.702) 4.649 6.095 ( 0.343 3.768 -2.702) 4.649 ======================= Grid point 186 (42/84) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 0.000 0.000 2.405) 2.405 1.285 ( 0.000 0.000 2.405) 2.405 1.554 ( 0.000 0.000 -5.669) 5.669 1.554 ( 0.000 0.000 -5.669) 5.669 1.834 ( 0.000 0.000 -1.781) 1.781 1.834 ( 0.000 0.000 -1.781) 1.781 2.616 ( 0.000 0.000 -0.651) 0.651 2.616 ( 0.000 0.000 -0.651) 0.651 2.659 ( -0.000 -0.000 7.007) 7.007 2.659 ( 0.000 0.000 7.007) 7.007 3.303 ( -0.000 -0.000 0.371) 0.371 3.303 ( 0.000 0.000 0.371) 0.371 3.928 ( 0.000 0.000 -0.395) 0.395 3.928 ( 0.000 0.000 -0.395) 0.395 4.707 ( 0.000 0.000 0.328) 0.328 4.707 ( 0.000 0.000 0.328) 0.328 6.133 ( 0.000 0.000 -2.790) 2.790 6.133 ( 0.000 0.000 -2.790) 2.790 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 0.000 0.000 10.958) 10.958 0.548 ( 0.000 0.000 10.958) 10.958 1.055 ( 0.000 0.000 23.430) 23.430 1.225 ( 0.000 0.000 -7.823) 7.823 1.225 ( 0.000 -0.000 -7.823) 7.823 1.735 ( 0.000 0.000 -6.629) 6.629 1.995 ( 0.000 0.000 2.425) 2.425 1.995 ( -0.000 0.000 2.425) 2.425 2.544 ( 0.000 0.000 -11.964) 11.964 2.636 ( 0.000 0.000 -0.114) 0.114 2.636 ( -0.000 0.000 -0.114) 0.114 3.607 ( 0.000 0.000 5.108) 5.108 4.400 ( 0.000 0.000 0.049) 0.049 4.554 ( 0.000 0.000 -0.064) 0.064 4.554 ( -0.000 -0.000 -0.064) 0.064 5.525 ( 0.000 -0.000 -0.072) 0.072 5.525 ( 0.000 0.000 -0.072) 0.072 6.276 ( 0.000 0.000 -0.057) 0.057 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 5.980 0.000 13.211) 14.502 0.669 ( 10.402 0.000 9.352) 13.988 1.143 ( 9.716 0.000 8.632) 12.997 1.242 ( 1.631 0.000 -7.592) 7.766 1.281 ( 4.378 0.000 -0.498) 4.407 1.750 ( 1.036 0.000 -1.637) 1.937 1.997 ( 0.196 0.000 2.126) 2.135 2.034 ( 4.444 0.000 -1.160) 4.593 2.343 ( -9.822 0.000 -9.704) 13.808 2.619 ( -1.630 0.000 -0.048) 1.630 2.862 ( 12.838 0.000 -0.235) 12.840 3.511 ( -6.481 0.000 5.661) 8.605 4.406 ( 1.194 0.000 0.071) 1.196 4.577 ( 2.250 0.000 -0.065) 2.251 4.772 ( 15.518 0.000 -5.173) 16.358 5.494 ( -3.239 0.000 -0.112) 3.241 5.502 ( -2.254 0.000 -0.067) 2.255 6.140 ( -11.786 0.000 1.940) 11.944 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 7.273 0.000 10.183) 12.513 0.908 ( 11.977 0.000 7.321) 14.037 1.255 ( 0.665 0.000 -10.458) 10.479 1.288 ( 2.806 0.000 -6.699) 7.263 1.496 ( 13.350 0.000 10.195) 16.797 1.758 ( 0.340 0.000 5.982) 5.991 2.007 ( 0.996 0.000 1.304) 1.641 2.165 ( 1.359 0.000 -8.397) 8.506 2.226 ( 5.334 0.000 -7.612) 9.294 2.570 ( -3.201 0.000 0.103) 3.202 3.119 ( 12.223 0.000 2.895) 12.561 3.405 ( -3.694 0.000 4.458) 5.790 4.445 ( 2.552 0.000 0.119) 2.555 4.645 ( 4.339 0.000 -0.066) 4.340 5.038 ( 9.517 0.000 -6.691) 11.634 5.380 ( -8.139 0.000 -0.475) 8.153 5.435 ( -4.333 0.000 -0.054) 4.333 5.875 ( -12.704 0.000 3.227) 13.107 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 11.205 0.000 2.525) 11.486 1.126 ( 9.063 0.000 5.216) 10.457 1.264 ( 1.077 0.000 -8.169) 8.240 1.347 ( 2.656 0.000 -4.594) 5.307 1.592 ( -2.606 0.000 4.256) 4.990 1.797 ( 0.013 0.000 -0.289) 0.289 2.045 ( 2.977 0.000 0.301) 2.992 2.191 ( 6.375 0.000 -2.892) 7.001 2.454 ( 11.123 0.000 -2.950) 11.508 2.490 ( -4.660 0.000 0.218) 4.665 3.339 ( 7.354 0.000 4.060) 8.400 3.379 ( 3.279 0.000 3.016) 4.455 4.508 ( 3.637 0.000 0.108) 3.638 4.751 ( 6.071 0.000 -0.062) 6.071 5.123 ( -5.495 0.000 -0.291) 5.502 5.213 ( -2.538 0.000 -5.359) 5.929 5.328 ( -6.047 0.000 -0.043) 6.047 5.646 ( -10.052 0.000 2.410) 10.337 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 9.803 0.000 -4.285) 10.698 1.273 ( 5.562 0.000 2.581) 6.131 1.318 ( 4.307 0.000 -4.012) 5.886 1.381 ( 0.351 0.000 -1.779) 1.813 1.506 ( -4.270 0.000 0.488) 4.297 1.710 ( -7.235 0.000 -6.360) 9.633 2.132 ( 5.411 0.000 -0.204) 5.414 2.372 ( 9.429 0.000 2.328) 9.712 2.382 ( -5.874 0.000 0.168) 5.877 2.592 ( 1.591 0.000 1.178) 1.979 3.436 ( 5.780 0.000 3.164) 6.589 3.510 ( 4.769 0.000 3.034) 5.652 4.598 ( 5.456 0.000 -0.055) 5.456 4.888 ( 7.224 0.000 -0.053) 7.224 4.920 ( -10.322 0.000 0.183) 10.323 5.192 ( -7.200 0.000 -0.038) 7.200 5.238 ( 2.212 0.000 -3.972) 4.546 5.456 ( -8.583 0.000 0.766) 8.617 ======================= Grid point 247 (48/84) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( -4.703 0.000 -3.950) 6.142 1.332 ( 4.703 0.000 -3.950) 6.142 1.357 ( -2.677 0.000 0.399) 2.707 1.357 ( 2.677 0.000 0.399) 2.707 1.541 ( -8.103 0.000 -4.562) 9.299 1.541 ( 8.103 0.000 -4.562) 9.299 2.255 ( -6.401 0.000 -0.068) 6.402 2.255 ( 6.401 0.000 -0.068) 6.402 2.536 ( -6.105 0.000 2.757) 6.699 2.536 ( 6.105 0.000 2.757) 6.699 3.534 ( -2.445 0.000 3.015) 3.882 3.534 ( 2.445 0.000 3.015) 3.882 4.734 ( -7.911 0.000 -0.126) 7.912 4.734 ( 7.911 0.000 -0.126) 7.912 5.040 ( -7.619 0.000 -0.043) 7.619 5.040 ( 7.619 0.000 -0.043) 7.619 5.311 ( -5.364 0.000 -1.492) 5.568 5.311 ( 5.364 0.000 -1.492) 5.568 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.698 ( 4.092 4.092 12.459) 13.738 0.768 ( 8.758 8.758 9.427) 15.564 1.196 ( 3.750 3.750 -4.095) 6.700 1.276 ( 2.539 2.539 -8.205) 8.956 1.334 ( 6.582 6.582 8.674) 12.723 1.749 ( -0.093 -0.093 2.052) 2.057 1.996 ( 0.167 0.167 2.359) 2.371 2.093 ( 5.356 5.356 -4.055) 8.591 2.255 ( -5.530 -5.530 -10.063) 12.745 2.686 ( 2.470 2.470 -0.215) 3.500 2.912 ( 6.189 6.189 1.228) 8.838 3.463 ( -3.860 -3.860 5.275) 7.591 4.366 ( -1.662 -1.662 0.770) 2.473 4.580 ( 1.168 1.168 -0.648) 1.774 4.957 ( 12.931 12.931 -6.329) 19.351 5.405 ( -5.849 -5.849 -0.035) 8.271 5.528 ( -0.651 -0.651 -0.242) 0.951 6.040 ( -8.561 -8.561 2.652) 12.394 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 7.470 4.211 8.207) 11.870 0.972 ( 10.168 5.708 7.920) 14.096 1.238 ( 1.002 -0.687 -8.621) 8.706 1.337 ( 3.158 4.009 -7.737) 9.268 1.524 ( 8.465 1.886 7.075) 11.192 1.759 ( 1.805 0.586 6.730) 6.993 2.008 ( 1.203 0.374 1.716) 2.129 2.139 ( -1.562 -2.185 -9.449) 9.823 2.284 ( 9.436 5.799 -6.006) 12.599 2.673 ( -2.870 8.490 -0.022) 8.962 3.100 ( 10.831 -1.576 3.147) 11.388 3.388 ( -2.943 -1.481 4.219) 5.354 4.367 ( 1.515 -5.853 0.739) 6.091 4.624 ( 3.020 -0.523 -0.678) 3.139 5.180 ( 7.382 9.722 -4.763) 13.104 5.262 ( -7.732 -8.148 -0.413) 11.240 5.458 ( -6.128 -0.855 -1.013) 6.270 5.859 ( -7.963 -0.995 2.653) 8.452 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 10.384 3.547 1.403) 11.062 1.151 ( 6.935 2.199 4.468) 8.538 1.270 ( 2.741 0.742 -5.386) 6.089 1.393 ( 1.904 4.115 -4.571) 6.438 1.583 ( -1.371 -0.790 3.082) 3.464 1.794 ( -0.879 -0.332 -1.897) 2.117 2.054 ( 3.611 1.032 0.545) 3.795 2.188 ( 6.871 0.304 -1.859) 7.125 2.490 ( 9.139 3.312 -2.469) 10.029 2.591 ( -4.916 8.923 0.273) 10.192 3.310 ( 8.678 -2.993 3.690) 9.893 3.366 ( 1.694 -1.040 3.117) 3.697 4.418 ( 3.360 -7.870 0.403) 8.566 4.699 ( 4.303 -2.538 -0.583) 5.030 5.056 ( -10.671 -8.593 0.145) 13.702 5.234 ( -6.002 -2.890 1.400) 6.807 5.365 ( 0.874 8.992 -5.945) 10.814 5.724 ( -5.877 5.899 1.519) 8.464 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 8.450 1.207 -4.801) 9.793 1.261 ( 4.692 -0.047 1.864) 5.049 1.352 ( 4.409 1.930 -0.884) 4.894 1.401 ( -1.164 1.762 -1.345) 2.504 1.533 ( -2.141 2.777 -1.077) 3.668 1.716 ( -5.977 0.573 -6.259) 8.674 2.158 ( 6.341 2.463 -0.171) 6.804 2.342 ( 5.348 -0.399 1.322) 5.524 2.492 ( -3.129 7.936 1.132) 8.605 2.599 ( 1.012 0.901 1.305) 1.882 3.421 ( 5.157 -1.407 3.104) 6.181 3.473 ( 4.791 -3.431 2.921) 6.577 4.506 ( 5.503 -8.797 0.029) 10.376 4.796 ( 5.183 -4.633 -0.406) 6.963 4.838 ( -10.321 -8.577 -0.101) 13.420 5.068 ( -8.424 -6.781 0.909) 10.853 5.417 ( 3.176 12.636 -3.782) 13.567 5.606 ( -5.755 10.197 0.087) 11.709 ======================= Grid point 258 (53/84) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -2.583 -0.649 -1.262) 2.948 1.318 ( 2.583 -0.649 -1.262) 2.948 1.376 ( -1.794 1.212 -1.791) 2.810 1.376 ( 1.794 1.212 -1.791) 2.810 1.579 ( -6.452 3.415 -4.364) 8.505 1.579 ( 6.452 3.415 -4.364) 8.505 2.295 ( -6.534 3.456 -0.104) 7.393 2.295 ( 6.534 3.456 -0.104) 7.393 2.549 ( -4.982 1.584 2.729) 5.897 2.549 ( 4.982 1.584 2.729) 5.897 3.505 ( -1.824 -2.771 2.961) 4.446 3.505 ( 1.824 -2.771 2.961) 4.446 4.647 ( -8.302 -8.940 -0.171) 12.202 4.647 ( 8.302 -8.940 -0.171) 12.202 4.914 ( -6.597 -6.293 0.092) 9.118 4.914 ( 6.597 -6.293 0.092) 9.118 5.497 ( -4.747 12.542 -1.672) 13.514 5.497 ( 4.747 12.542 -1.672) 13.514 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 7.272 7.272 3.570) 10.887 1.104 ( 6.321 6.321 7.446) 11.634 1.241 ( 1.257 1.257 -6.285) 6.532 1.443 ( 5.727 5.727 -7.104) 10.773 1.539 ( -0.300 -0.300 3.545) 3.571 1.788 ( 1.304 1.304 3.075) 3.585 2.030 ( 1.914 1.914 1.641) 3.166 2.125 ( 1.860 1.860 -5.849) 6.413 2.430 ( 7.807 7.807 -4.287) 11.844 2.834 ( 4.641 4.641 -0.273) 6.569 3.087 ( 2.127 2.127 3.916) 4.937 3.354 ( -1.515 -1.515 3.627) 4.213 4.273 ( -2.761 -2.761 0.921) 4.012 4.633 ( 1.222 1.222 -0.586) 1.825 5.061 ( -10.750 -10.750 0.049) 15.203 5.283 ( -3.932 -3.932 2.192) 5.977 5.461 ( 4.879 4.879 -7.021) 9.844 5.850 ( -0.123 -0.123 1.566) 1.576 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 7.743 4.853 -2.171) 9.392 1.208 ( 3.892 3.237 4.118) 6.526 1.300 ( 4.549 2.434 -1.317) 5.325 1.478 ( -2.006 2.392 -0.249) 3.131 1.583 ( 3.673 2.233 -1.575) 4.578 1.779 ( -1.907 -1.229 -5.084) 5.568 2.096 ( 4.832 3.200 0.658) 5.833 2.221 ( 6.707 3.069 -0.262) 7.381 2.573 ( 5.548 4.396 -0.956) 7.142 2.811 ( -5.059 11.924 0.661) 12.970 3.216 ( 8.432 -6.145 3.279) 10.936 3.345 ( 0.996 -0.866 2.923) 3.207 4.254 ( 0.647 -7.101 0.504) 7.148 4.671 ( 2.503 -0.523 -0.328) 2.578 4.832 ( -11.544 -12.439 0.035) 16.970 5.130 ( -8.804 -6.234 1.698) 10.920 5.578 ( 5.186 9.976 -5.493) 12.513 5.840 ( -1.139 4.977 0.568) 5.137 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 304 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 5.810 1.746 -4.913) 7.806 1.280 ( 3.545 1.550 2.462) 4.586 1.387 ( 1.941 1.567 2.632) 3.626 1.433 ( -1.472 1.175 -1.896) 2.673 1.616 ( 0.551 4.930 -3.100) 5.850 1.731 ( -2.782 0.835 -5.782) 6.470 2.227 ( 7.640 4.280 -0.184) 8.759 2.353 ( 5.146 1.460 0.823) 5.412 2.634 ( 0.415 2.562 1.952) 3.248 2.687 ( -6.140 10.574 1.576) 12.329 3.365 ( 5.534 -5.300 2.925) 8.202 3.395 ( 3.243 -2.679 2.521) 4.904 4.298 ( 3.766 -10.330 0.038) 10.995 4.603 ( -10.598 -13.086 -0.053) 16.839 4.734 ( 3.754 -1.980 -0.107) 4.245 4.960 ( -7.624 -4.552 0.825) 8.918 5.667 ( 3.800 11.221 -3.725) 12.419 5.801 ( -2.601 8.507 -0.645) 8.919 ======================= Grid point 269 (57/84) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -2.056 0.275 0.350) 2.103 1.314 ( 2.056 0.275 0.350) 2.103 1.401 ( -2.490 1.188 -2.299) 3.591 1.401 ( 2.490 1.188 -2.299) 3.591 1.662 ( -3.654 4.260 -3.937) 6.856 1.662 ( 3.654 4.260 -3.937) 6.856 2.368 ( -4.576 3.285 -0.227) 5.638 2.368 ( 4.576 3.285 -0.227) 5.638 2.619 ( -0.317 5.422 2.873) 6.144 2.619 ( 0.317 5.422 2.873) 6.144 3.430 ( -0.629 -4.314 2.707) 5.132 3.430 ( 0.629 -4.314 2.707) 5.132 4.414 ( -7.700 -12.429 -0.128) 14.621 4.414 ( 7.700 -12.429 -0.128) 14.621 4.827 ( -5.453 -3.138 0.232) 6.295 4.827 ( 5.453 -3.138 0.232) 6.295 5.739 ( -3.345 10.743 -2.126) 11.451 5.739 ( 3.345 10.743 -2.126) 11.451 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 4.584 4.584 -4.965) 8.166 1.267 ( 2.325 2.325 3.551) 4.840 1.372 ( 4.001 4.001 2.363) 6.131 1.471 ( -1.639 -1.639 0.579) 2.389 1.668 ( 4.098 4.098 -2.776) 6.425 1.750 ( -1.263 -1.263 -7.005) 7.229 2.190 ( 6.072 6.072 0.232) 8.590 2.306 ( 4.886 4.886 0.407) 6.922 2.653 ( 3.147 3.147 1.274) 4.629 3.039 ( 5.116 5.116 -0.064) 7.235 3.077 ( -2.394 -2.394 4.241) 5.427 3.338 ( 0.338 0.338 2.462) 2.508 4.145 ( -3.513 -3.513 0.224) 4.973 4.574 ( -12.428 -12.428 0.026) 17.576 4.674 ( 0.830 0.830 0.021) 1.174 4.997 ( -6.626 -6.626 1.021) 9.426 5.750 ( 6.880 6.880 -4.560) 10.745 5.917 ( 2.552 2.552 -0.322) 3.624 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.40 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 3.827 2.514 -3.456) 5.737 1.309 ( 2.007 1.128 2.361) 3.298 1.409 ( -0.611 0.418 3.100) 3.187 1.454 ( -0.172 0.923 -2.953) 3.098 1.710 ( 0.936 3.885 -3.536) 5.336 1.748 ( 0.477 0.867 -4.497) 4.605 2.332 ( 7.263 6.017 -0.279) 9.435 2.403 ( 4.100 3.368 0.364) 5.318 2.695 ( 1.300 3.117 3.095) 4.581 2.889 ( -8.581 7.974 2.874) 12.062 3.243 ( 7.433 -5.313 1.787) 9.309 3.355 ( 0.877 -1.427 2.158) 2.732 4.113 ( 0.476 -7.567 -0.121) 7.583 4.340 ( -10.212 -12.268 -0.080) 15.962 4.706 ( 2.342 -0.832 0.189) 2.492 4.870 ( -5.679 -4.289 0.536) 7.137 5.861 ( 4.168 7.738 -3.597) 9.496 5.943 ( 0.097 5.430 -1.364) 5.599 ======================= Grid point 280 (60/84) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -1.155 0.715 1.474) 2.005 1.325 ( 1.155 0.715 1.474) 2.005 1.422 ( -2.325 0.862 -2.832) 3.764 1.422 ( 2.325 0.862 -2.832) 3.764 1.738 ( -1.373 2.947 -3.239) 4.589 1.738 ( 1.373 2.947 -3.239) 4.589 2.437 ( -1.749 4.002 -0.290) 4.377 2.437 ( 1.749 4.002 -0.290) 4.377 2.744 ( -4.707 5.737 3.609) 8.252 2.744 ( 4.707 5.737 3.609) 8.252 3.345 ( -2.472 -3.515 1.976) 4.730 3.345 ( 2.472 -3.515 1.976) 4.730 4.175 ( -5.737 -10.678 -0.201) 12.123 4.175 ( 5.737 -10.678 -0.201) 12.123 4.770 ( -4.040 -2.438 0.293) 4.727 4.770 ( 4.040 -2.438 0.293) 4.727 5.923 ( -2.032 7.269 -2.511) 7.954 5.923 ( 2.032 7.269 -2.511) 7.954 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 1.806 1.806 -0.773) 2.669 1.327 ( 0.850 0.850 2.754) 3.005 1.412 ( 0.310 0.310 -0.659) 0.791 1.460 ( -0.518 -0.518 -3.607) 3.681 1.766 ( 1.243 1.243 -3.978) 4.349 1.767 ( 1.205 1.205 -2.036) 2.656 2.462 ( 6.110 6.110 -0.407) 8.650 2.482 ( 4.016 4.016 0.201) 5.683 2.748 ( 2.095 2.095 4.388) 5.295 2.930 ( -4.247 -4.247 4.781) 7.676 3.224 ( 3.721 3.721 0.222) 5.267 3.336 ( -0.649 -0.649 1.494) 1.754 3.999 ( -3.355 -3.355 -0.318) 4.755 4.120 ( -8.999 -8.999 -0.208) 12.728 4.702 ( 0.549 0.549 0.310) 0.836 4.789 ( -3.555 -3.555 0.365) 5.041 5.982 ( 4.191 4.191 -3.281) 6.774 6.021 ( 2.195 2.195 -2.089) 3.742 ======================= Grid point 291 (62/84) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( -0.280 0.499 2.414) 2.481 1.339 ( 0.280 0.499 2.414) 2.481 1.435 ( -1.660 0.411 -3.989) 4.340 1.435 ( 1.660 0.411 -3.989) 4.340 1.778 ( -0.184 1.132 -2.517) 2.766 1.778 ( 0.184 1.132 -2.517) 2.766 2.534 ( -0.081 5.075 -0.264) 5.083 2.534 ( 0.081 5.075 -0.264) 5.083 2.813 ( -5.203 0.727 4.955) 7.222 2.813 ( 5.203 0.727 4.955) 7.222 3.306 ( -2.913 -0.259 0.819) 3.037 3.306 ( 2.913 -0.259 0.819) 3.037 3.993 ( -3.088 -6.795 -0.335) 7.471 3.993 ( 3.088 -6.795 -0.335) 7.471 4.730 ( -2.164 -1.462 0.321) 2.631 4.730 ( 2.164 -1.462 0.321) 2.631 6.033 ( -0.948 3.575 -2.761) 4.615 6.033 ( 0.948 3.575 -2.761) 4.615 ======================= Grid point 307 (63/84) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 0.000 0.000 2.792) 2.792 1.344 ( 0.000 0.000 2.792) 2.792 1.439 ( 0.000 0.000 -4.628) 4.628 1.439 ( 0.000 0.000 -4.628) 4.628 1.789 ( 0.000 0.000 -2.193) 2.193 1.789 ( 0.000 0.000 -2.193) 2.193 2.601 ( 0.000 0.000 -0.638) 0.638 2.601 ( 0.000 0.000 -0.638) 0.638 2.804 ( 0.000 0.000 5.938) 5.938 2.804 ( 0.000 0.000 5.938) 5.938 3.311 ( -0.000 -0.000 0.359) 0.359 3.311 ( 0.000 0.000 0.359) 0.359 3.919 ( 0.000 0.000 -0.396) 0.396 3.919 ( 0.000 0.000 -0.396) 0.396 4.714 ( 0.000 0.000 0.326) 0.326 4.714 ( 0.000 0.000 0.326) 0.326 6.070 ( 0.000 0.000 -2.848) 2.848 6.070 ( 0.000 0.000 -2.848) 2.848 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( -0.000 -0.000 0.000) 0.000 0.683 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.122 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 0.000 -0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 4.400 ( -0.000 0.000 0.000) 0.000 4.554 ( 0.000 -0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 365 (65/84) ======================= q-point: ( 0.10 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 9.562 0.000 0.000) 9.562 0.839 ( 11.111 0.000 0.000) 11.111 1.067 ( -3.584 0.000 0.000) 3.584 1.138 ( 1.608 0.000 0.000) 1.608 1.473 ( 4.897 0.000 -0.000) 4.897 1.657 ( 9.495 0.000 0.000) 9.495 2.020 ( -0.110 0.000 0.000) 0.110 2.037 ( 1.953 0.000 0.000) 1.953 2.219 ( -11.527 0.000 0.000) 11.527 2.619 ( -1.559 0.000 0.000) 1.559 2.858 ( 14.605 0.000 0.000) 14.605 3.571 ( -6.610 0.000 0.000) 6.610 4.407 ( 1.190 0.000 0.000) 1.190 4.577 ( 2.249 0.000 0.000) 2.249 4.723 ( 12.924 0.000 0.000) 12.924 5.493 ( -3.303 0.000 0.000) 3.303 5.501 ( -2.249 0.000 0.000) 2.249 6.158 ( -10.531 0.000 0.000) 10.531 ======================= Grid point 367 (66/84) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 4.097 0.000 0.000) 4.097 1.019 ( 11.707 0.000 0.000) 11.707 1.033 ( 0.990 0.000 -0.000) 0.990 1.185 ( 2.839 0.000 0.000) 2.839 1.626 ( 7.416 0.000 0.000) 7.416 1.839 ( 3.696 0.000 0.000) 3.696 2.021 ( 0.469 0.000 0.000) 0.469 2.037 ( -2.420 0.000 0.000) 2.420 2.142 ( 9.813 0.000 0.000) 9.813 2.571 ( -3.113 0.000 0.000) 3.113 3.147 ( 13.341 0.000 0.000) 13.341 3.453 ( -4.357 0.000 0.000) 4.357 4.447 ( 2.577 0.000 0.000) 2.577 4.644 ( 4.340 0.000 0.000) 4.340 4.969 ( 9.911 0.000 0.000) 9.911 5.376 ( -8.496 0.000 0.000) 8.496 5.434 ( -4.325 0.000 0.000) 4.325 5.908 ( -12.597 0.000 0.000) 12.597 ======================= Grid point 369 (67/84) ======================= q-point: ( 0.30 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 3.137 0.000 0.000) 3.137 1.114 ( 6.531 0.000 -0.000) 6.531 1.231 ( 8.456 0.000 -0.000) 8.456 1.249 ( 3.396 0.000 0.000) 3.396 1.689 ( -0.876 0.000 0.000) 0.876 1.719 ( -9.747 0.000 -0.000) 9.747 2.049 ( 2.505 0.000 0.000) 2.505 2.186 ( 11.009 0.000 0.000) 11.009 2.415 ( 14.011 0.000 0.000) 14.011 2.492 ( -4.633 0.000 0.000) 4.633 3.388 ( 10.042 0.000 -0.000) 10.042 3.407 ( 0.229 0.000 0.000) 0.229 4.509 ( 3.575 0.000 0.000) 3.575 4.751 ( 6.075 0.000 0.000) 6.075 5.115 ( 4.833 0.000 0.000) 4.833 5.159 ( -11.989 0.000 -0.000) 11.989 5.328 ( -6.042 0.000 0.000) 6.042 5.672 ( -10.699 0.000 0.000) 10.699 ======================= Grid point 371 (68/84) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 5.781 0.000 0.000) 5.781 1.270 ( 7.672 0.000 0.000) 7.672 1.316 ( 2.995 0.000 -0.000) 2.995 1.347 ( 2.950 0.000 0.000) 2.950 1.522 ( -8.728 0.000 0.000) 8.728 1.622 ( -5.267 0.000 0.000) 5.267 2.130 ( 5.346 0.000 0.000) 5.346 2.384 ( -5.962 0.000 0.000) 5.962 2.402 ( 9.735 0.000 0.000) 9.735 2.602 ( 3.245 0.000 0.000) 3.245 3.472 ( 5.526 0.000 0.000) 5.526 3.543 ( 4.785 0.000 0.000) 4.785 4.598 ( 5.356 0.000 0.000) 5.356 4.887 ( 7.230 0.000 0.000) 7.230 4.922 ( -10.688 0.000 0.000) 10.688 5.192 ( -7.200 0.000 0.000) 7.200 5.193 ( 3.653 0.000 0.000) 3.653 5.465 ( -9.658 0.000 0.000) 9.658 ======================= Grid point 373 (69/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( -6.785 0.000 0.000) 6.785 1.285 ( 6.785 0.000 0.000) 6.785 1.361 ( -1.136 0.000 0.000) 1.136 1.361 ( 1.136 0.000 0.000) 1.136 1.494 ( -6.303 0.000 0.000) 6.303 1.494 ( 6.303 0.000 0.000) 6.303 2.254 ( -6.551 0.000 0.000) 6.551 2.254 ( 6.551 0.000 0.000) 6.551 2.565 ( -5.755 0.000 0.000) 5.755 2.565 ( 5.755 0.000 0.000) 5.755 3.568 ( -2.381 0.000 0.000) 2.381 3.568 ( 2.381 0.000 0.000) 2.381 4.733 ( -7.955 0.000 0.000) 7.955 4.733 ( 7.955 0.000 0.000) 7.955 5.040 ( -7.624 0.000 0.000) 7.624 5.040 ( 7.624 0.000 0.000) 7.624 5.294 ( -6.723 0.000 0.000) 6.723 5.294 ( 6.723 0.000 0.000) 6.723 ======================= Grid point 387 (70/84) ======================= q-point: ( 0.10 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 9.229 9.229 0.000) 13.051 0.904 ( 5.259 5.259 0.000) 7.438 1.047 ( -1.132 -1.132 -0.000) 1.601 1.157 ( 1.591 1.591 0.000) 2.250 1.513 ( 4.116 4.116 -0.000) 5.821 1.735 ( 6.806 6.806 0.000) 9.625 2.021 ( 0.102 0.102 0.000) 0.145 2.069 ( 3.580 3.580 0.000) 5.063 2.114 ( -7.688 -7.688 0.000) 10.873 2.683 ( 2.429 2.429 0.000) 3.435 2.922 ( 7.458 7.458 0.000) 10.547 3.520 ( -4.229 -4.229 0.000) 5.981 4.375 ( -1.443 -1.443 0.000) 2.040 4.573 ( 1.015 1.015 0.000) 1.436 4.895 ( 12.254 12.254 0.000) 17.330 5.405 ( -5.829 -5.829 0.000) 8.243 5.525 ( -0.796 -0.796 0.000) 1.126 6.066 ( -8.084 -8.084 0.000) 11.432 ======================= Grid point 389 (71/84) ======================= q-point: ( 0.20 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 3.202 0.405 0.000) 3.228 1.056 ( 2.566 2.394 -0.000) 3.510 1.119 ( 10.774 8.200 -0.000) 13.539 1.200 ( 2.621 1.368 0.000) 2.957 1.617 ( 4.690 -0.795 0.000) 4.757 1.840 ( -1.643 -0.862 0.000) 1.855 2.020 ( 3.219 0.115 0.000) 3.221 2.027 ( 0.671 0.587 0.000) 0.892 2.209 ( 10.541 6.260 0.000) 12.259 2.672 ( -2.691 8.415 0.000) 8.835 3.132 ( 11.543 -1.230 0.000) 11.608 3.434 ( -3.507 -1.730 0.000) 3.910 4.375 ( 1.370 -5.517 0.000) 5.685 4.616 ( 3.058 -0.667 0.000) 3.130 5.126 ( 9.570 11.595 0.000) 15.034 5.259 ( -8.591 -8.415 0.000) 12.026 5.449 ( -6.831 -1.853 0.000) 7.078 5.887 ( -8.277 -1.461 0.000) 8.405 ======================= Grid point 391 (72/84) ======================= q-point: ( 0.30 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 3.627 0.013 0.000) 3.627 1.152 ( 6.413 3.656 -0.000) 7.381 1.262 ( 3.523 1.199 -0.000) 3.721 1.304 ( 6.797 6.442 0.000) 9.365 1.667 ( 0.172 -2.020 0.000) 2.027 1.703 ( -8.640 -1.420 -0.000) 8.756 2.061 ( 2.990 1.219 0.000) 3.229 2.190 ( 9.913 0.814 0.000) 9.947 2.458 ( 11.804 3.959 0.000) 12.450 2.594 ( -4.729 9.050 0.000) 10.211 3.353 ( 9.601 -3.385 0.000) 10.180 3.397 ( 0.379 -0.879 0.000) 0.957 4.422 ( 3.145 -7.709 0.000) 8.326 4.692 ( 4.362 -2.586 0.000) 5.071 5.058 ( -10.858 -9.034 0.000) 14.125 5.271 ( -9.662 -4.800 0.000) 10.789 5.277 ( 5.568 11.941 -0.000) 13.175 5.740 ( -6.562 5.315 0.000) 8.444 ======================= Grid point 393 (73/84) ======================= q-point: ( 0.40 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 6.031 0.532 0.000) 6.054 1.282 ( 5.140 1.175 0.000) 5.273 1.344 ( 4.161 2.403 0.000) 4.805 1.384 ( 1.202 3.106 0.000) 3.330 1.532 ( -7.079 1.049 0.000) 7.156 1.630 ( -3.654 0.859 0.000) 3.754 2.156 ( 6.206 2.489 0.000) 6.687 2.359 ( 4.113 -0.546 0.000) 4.149 2.506 ( -1.714 7.938 0.000) 8.121 2.612 ( 2.500 1.078 0.000) 2.722 3.457 ( 4.871 -1.371 0.000) 5.060 3.505 ( 4.912 -3.626 0.000) 6.105 4.506 ( 5.319 -8.764 0.000) 10.252 4.791 ( 5.358 -4.578 0.000) 7.047 4.837 ( -10.432 -8.670 0.000) 13.564 5.079 ( -8.985 -6.568 0.000) 11.130 5.374 ( 4.534 12.735 0.000) 13.518 5.607 ( -6.628 9.769 0.000) 11.806 ======================= Grid point 395 (74/84) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( -6.318 0.334 0.000) 6.327 1.288 ( 6.318 0.334 0.000) 6.327 1.372 ( -1.593 0.971 0.000) 1.866 1.372 ( 1.593 0.971 0.000) 1.866 1.531 ( -5.308 3.396 0.000) 6.301 1.531 ( 5.308 3.396 0.000) 6.301 2.294 ( -6.697 3.410 0.000) 7.515 2.294 ( 6.697 3.410 0.000) 7.515 2.578 ( -4.724 1.564 0.000) 4.977 2.578 ( 4.724 1.564 0.000) 4.977 3.538 ( -1.726 -2.822 0.000) 3.308 3.538 ( 1.726 -2.822 0.000) 3.308 4.645 ( -8.270 -8.940 0.000) 12.179 4.645 ( 8.270 -8.940 0.000) 12.179 4.915 ( -6.996 -6.157 0.000) 9.320 4.915 ( 6.996 -6.157 0.000) 9.320 5.478 ( -5.811 12.303 0.000) 13.606 5.478 ( 5.811 12.303 0.000) 13.606 ======================= Grid point 411 (75/84) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 1.882 1.882 0.000) 2.662 1.136 ( 5.366 5.366 -0.000) 7.589 1.235 ( 2.037 2.037 -0.000) 2.881 1.316 ( 10.017 10.017 0.000) 14.166 1.600 ( -0.625 -0.625 0.000) 0.884 1.778 ( -4.734 -4.734 0.000) 6.695 2.048 ( 1.588 1.588 0.000) 2.246 2.087 ( 5.953 5.953 0.000) 8.418 2.376 ( 9.486 9.486 0.000) 13.415 2.830 ( 4.663 4.663 0.000) 6.594 3.128 ( 2.443 2.443 0.000) 3.455 3.393 ( -1.891 -1.891 0.000) 2.674 4.284 ( -2.881 -2.881 0.000) 4.075 4.626 ( 1.371 1.371 0.000) 1.939 5.062 ( -10.732 -10.732 0.000) 15.177 5.339 ( -8.214 -8.214 0.000) 11.616 5.351 ( 9.737 9.737 -0.000) 13.770 5.867 ( -0.642 -0.642 0.000) 0.908 ======================= Grid point 413 (76/84) ======================= q-point: ( 0.30 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( 4.006 1.904 0.000) 4.435 1.250 ( 4.360 5.199 0.000) 6.785 1.295 ( 4.916 2.295 0.000) 5.425 1.459 ( 2.436 7.805 0.000) 8.176 1.616 ( 2.792 -2.581 0.000) 3.802 1.668 ( -5.766 -1.905 -0.000) 6.073 2.103 ( 4.219 3.091 0.000) 5.230 2.230 ( 7.442 3.134 0.000) 8.075 2.560 ( 7.554 5.578 0.000) 9.390 2.818 ( -4.512 12.062 0.000) 12.878 3.254 ( 8.177 -6.203 0.000) 10.264 3.376 ( 0.619 -1.022 0.000) 1.195 4.260 ( 0.358 -7.165 0.000) 7.174 4.667 ( 2.629 -0.294 0.000) 2.645 4.832 ( -11.580 -12.413 0.000) 16.976 5.151 ( -9.557 -6.747 0.000) 11.699 5.514 ( 6.431 10.616 0.000) 12.412 5.846 ( -1.721 4.510 0.000) 4.827 ======================= Grid point 415 (77/84) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 6.013 1.887 0.000) 6.302 1.312 ( 2.461 1.583 0.000) 2.927 1.395 ( 2.069 2.141 0.000) 2.977 1.446 ( -2.264 2.366 0.000) 3.275 1.572 ( -1.855 3.028 0.000) 3.551 1.658 ( 0.014 1.953 0.000) 1.953 2.225 ( 7.395 4.235 0.000) 8.521 2.363 ( 4.675 1.057 0.000) 4.793 2.653 ( 1.497 3.053 0.000) 3.400 2.704 ( -5.485 10.951 0.000) 12.248 3.402 ( 5.562 -6.278 -0.000) 8.388 3.420 ( 3.123 -2.111 0.000) 3.770 4.298 ( 3.571 -10.366 0.000) 10.964 4.603 ( -10.654 -13.051 0.000) 16.847 4.733 ( 3.893 -1.778 0.000) 4.279 4.969 ( -8.045 -4.730 0.000) 9.332 5.624 ( 4.729 11.247 0.000) 12.201 5.793 ( -3.359 8.116 0.000) 8.784 ======================= Grid point 417 (78/84) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -5.312 0.949 0.000) 5.396 1.301 ( 5.312 0.949 0.000) 5.396 1.396 ( -1.974 1.156 0.000) 2.287 1.396 ( 1.974 1.156 0.000) 2.287 1.616 ( -3.599 4.503 0.000) 5.764 1.616 ( 3.599 4.503 0.000) 5.764 2.365 ( -4.856 3.191 0.000) 5.811 2.365 ( 4.856 3.191 0.000) 5.811 2.649 ( -0.334 5.624 0.000) 5.633 2.649 ( 0.334 5.624 0.000) 5.633 3.461 ( -0.097 -4.525 0.000) 4.526 3.461 ( 0.097 -4.525 0.000) 4.526 4.412 ( -7.703 -12.426 0.000) 14.620 4.412 ( 7.703 -12.426 0.000) 14.620 4.829 ( -5.711 -3.094 0.000) 6.496 4.829 ( 5.711 -3.094 0.000) 6.496 5.715 ( -4.214 10.496 0.000) 11.311 5.715 ( 4.214 10.496 0.000) 11.311 ======================= Grid point 435 (79/84) ======================= q-point: ( 0.30 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 3.976 3.976 0.000) 5.623 1.310 ( 1.587 1.587 -0.000) 2.244 1.382 ( 4.565 4.565 0.000) 6.456 1.527 ( -2.315 -2.315 0.000) 3.274 1.633 ( 4.920 4.920 0.000) 6.958 1.634 ( -1.052 -1.052 -0.000) 1.488 2.192 ( 5.766 5.766 0.000) 8.155 2.313 ( 4.717 4.717 0.000) 6.671 2.665 ( 4.341 4.341 0.000) 6.140 3.039 ( 5.199 5.199 0.000) 7.352 3.125 ( -2.282 -2.282 0.000) 3.227 3.365 ( 0.153 0.153 0.000) 0.216 4.148 ( -3.726 -3.726 0.000) 5.269 4.575 ( -12.466 -12.466 0.000) 17.630 4.674 ( 0.973 0.973 0.000) 1.377 5.009 ( -6.985 -6.985 0.000) 9.878 5.697 ( 7.411 7.411 0.000) 10.481 5.913 ( 2.027 2.027 0.000) 2.866 ======================= Grid point 437 (80/84) ======================= q-point: ( 0.40 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 5.113 3.116 0.000) 5.988 1.340 ( 1.323 1.139 0.000) 1.746 1.421 ( -0.952 0.330 0.000) 1.008 1.465 ( -3.148 -0.440 0.000) 3.178 1.648 ( 2.400 3.951 0.000) 4.623 1.705 ( 1.564 2.320 0.000) 2.798 2.329 ( 7.030 5.964 0.000) 9.219 2.406 ( 3.836 3.151 0.000) 4.964 2.727 ( 2.024 3.835 0.000) 4.336 2.919 ( -8.179 9.108 0.000) 12.242 3.266 ( 7.422 -6.323 0.000) 9.750 3.380 ( 0.793 -1.701 0.000) 1.877 4.111 ( 0.340 -7.689 0.000) 7.697 4.340 ( -10.287 -12.322 0.000) 16.052 4.708 ( 2.398 -0.715 0.000) 2.503 4.876 ( -5.885 -4.428 0.000) 7.364 5.820 ( 4.742 7.856 0.000) 9.176 5.928 ( -0.528 5.029 -0.000) 5.057 ======================= Grid point 439 (81/84) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( -3.807 1.406 0.000) 4.058 1.325 ( 3.807 1.406 0.000) 4.058 1.411 ( -1.725 0.235 0.000) 1.741 1.411 ( 1.725 0.235 0.000) 1.741 1.699 ( -1.848 3.382 0.000) 3.854 1.699 ( 1.848 3.382 0.000) 3.854 2.434 ( -2.016 3.995 0.000) 4.475 2.434 ( 2.016 3.995 0.000) 4.475 2.782 ( -4.519 6.381 0.000) 7.819 2.782 ( 4.519 6.381 0.000) 7.819 3.368 ( -2.550 -4.088 0.000) 4.818 3.368 ( 2.550 -4.088 0.000) 4.818 4.172 ( -5.774 -10.750 0.000) 12.203 4.172 ( 5.774 -10.750 0.000) 12.203 4.774 ( -4.122 -2.415 0.000) 4.778 4.774 ( 4.122 -2.415 0.000) 4.778 5.895 ( -2.675 7.089 0.000) 7.577 5.895 ( 2.675 7.089 0.000) 7.577 ======================= Grid point 459 (82/84) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 3.382 3.382 0.000) 4.783 1.360 ( 0.834 0.834 0.000) 1.180 1.412 ( -1.014 -1.014 -0.000) 1.434 1.439 ( -1.835 -1.835 0.000) 2.595 1.716 ( 2.541 2.541 0.000) 3.593 1.742 ( 1.164 1.164 0.000) 1.646 2.457 ( 6.004 6.004 0.000) 8.490 2.483 ( 3.902 3.902 0.000) 5.518 2.794 ( 2.769 2.769 0.000) 3.916 2.984 ( -4.043 -4.043 0.000) 5.718 3.227 ( 3.786 3.786 0.000) 5.354 3.354 ( -1.037 -1.037 0.000) 1.467 3.995 ( -3.427 -3.427 0.000) 4.846 4.118 ( -9.078 -9.078 0.000) 12.838 4.706 ( 0.573 0.573 0.000) 0.811 4.793 ( -3.613 -3.613 0.000) 5.110 5.944 ( 4.429 4.429 0.000) 6.264 5.997 ( 1.795 1.795 -0.000) 2.539 ======================= Grid point 461 (83/84) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -2.046 1.428 0.000) 2.495 1.355 ( 2.046 1.428 0.000) 2.495 1.405 ( -1.076 -0.758 0.000) 1.316 1.405 ( 1.076 -0.758 0.000) 1.316 1.748 ( -0.596 1.476 0.000) 1.592 1.748 ( 0.596 1.476 0.000) 1.592 2.530 ( -0.279 5.001 0.000) 5.009 2.530 ( 0.279 5.001 0.000) 5.009 2.868 ( -5.227 1.529 0.000) 5.446 2.868 ( 5.227 1.529 0.000) 5.446 3.315 ( -3.306 -0.846 0.000) 3.412 3.315 ( 3.306 -0.846 0.000) 3.412 3.989 ( -3.136 -6.858 0.000) 7.541 3.989 ( 3.136 -6.858 0.000) 7.541 4.733 ( -2.167 -1.455 0.000) 2.610 4.733 ( 2.167 -1.455 0.000) 2.610 6.002 ( -1.295 3.479 0.000) 3.712 6.002 ( 1.295 3.479 0.000) 3.712 ======================= Grid point 493 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.389 ( -0.000 -0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 1.762 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 3.315 ( -0.000 -0.000 0.000) 0.000 3.315 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 4.718 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 6.037 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10800 10.0 22.639 22.639 10.343 -0.000 -0.000 0.000 3/10800 20.0 6.855 6.855 3.324 0.000 0.000 0.000 3/10800 30.0 4.163 4.163 2.078 0.000 0.000 0.000 3/10800 40.0 3.144 3.144 1.532 0.000 0.000 0.000 3/10800 50.0 2.618 2.618 1.225 0.000 0.000 0.000 3/10800 60.0 2.286 2.286 1.026 0.000 0.000 0.000 3/10800 70.0 2.045 2.045 0.887 0.000 0.000 0.000 3/10800 80.0 1.856 1.856 0.782 0.000 0.000 0.000 3/10800 90.0 1.700 1.700 0.701 0.000 0.000 0.000 3/10800 100.0 1.568 1.568 0.635 0.000 0.000 0.000 3/10800 110.0 1.455 1.455 0.580 0.000 0.000 0.000 3/10800 120.0 1.356 1.356 0.535 0.000 0.000 0.000 3/10800 130.0 1.268 1.268 0.496 0.000 0.000 0.000 3/10800 140.0 1.191 1.191 0.462 0.000 0.000 0.000 3/10800 150.0 1.122 1.122 0.432 0.000 0.000 0.000 3/10800 160.0 1.061 1.061 0.406 0.000 0.000 0.000 3/10800 170.0 1.005 1.005 0.383 0.000 0.000 0.000 3/10800 180.0 0.955 0.955 0.363 0.000 0.000 0.000 3/10800 190.0 0.909 0.909 0.344 0.000 0.000 0.000 3/10800 200.0 0.868 0.868 0.328 0.000 0.000 0.000 3/10800 210.0 0.829 0.829 0.312 0.000 0.000 0.000 3/10800 220.0 0.794 0.794 0.299 0.000 0.000 0.000 3/10800 230.0 0.762 0.762 0.286 0.000 0.000 0.000 3/10800 240.0 0.732 0.732 0.274 0.000 0.000 0.000 3/10800 250.0 0.705 0.705 0.264 0.000 0.000 0.000 3/10800 260.0 0.679 0.679 0.254 0.000 0.000 0.000 3/10800 270.0 0.655 0.655 0.244 0.000 0.000 0.000 3/10800 280.0 0.633 0.633 0.236 0.000 0.000 0.000 3/10800 290.0 0.612 0.612 0.228 0.000 0.000 0.000 3/10800 300.0 0.592 0.592 0.220 0.000 0.000 0.000 3/10800 310.0 0.574 0.574 0.213 0.000 0.000 0.000 3/10800 320.0 0.557 0.557 0.207 0.000 0.000 0.000 3/10800 330.0 0.540 0.540 0.201 0.000 0.000 0.000 3/10800 340.0 0.525 0.525 0.195 0.000 0.000 0.000 3/10800 350.0 0.510 0.510 0.189 0.000 0.000 0.000 3/10800 360.0 0.497 0.497 0.184 0.000 0.000 0.000 3/10800 370.0 0.484 0.484 0.179 0.000 0.000 0.000 3/10800 380.0 0.471 0.471 0.174 0.000 0.000 0.000 3/10800 390.0 0.459 0.459 0.170 0.000 0.000 0.000 3/10800 400.0 0.448 0.448 0.166 0.000 0.000 0.000 3/10800 410.0 0.438 0.438 0.162 0.000 0.000 0.000 3/10800 420.0 0.427 0.427 0.158 0.000 0.000 0.000 3/10800 430.0 0.418 0.418 0.154 0.000 0.000 0.000 3/10800 440.0 0.408 0.408 0.151 0.000 0.000 0.000 3/10800 450.0 0.399 0.399 0.148 0.000 0.000 0.000 3/10800 460.0 0.391 0.391 0.144 0.000 0.000 0.000 3/10800 470.0 0.383 0.383 0.141 0.000 0.000 0.000 3/10800 480.0 0.375 0.375 0.138 0.000 0.000 0.000 3/10800 490.0 0.367 0.367 0.136 0.000 0.000 0.000 3/10800 500.0 0.360 0.360 0.133 0.000 0.000 0.000 3/10800 510.0 0.353 0.353 0.130 0.000 0.000 0.000 3/10800 520.0 0.347 0.347 0.128 0.000 0.000 0.000 3/10800 530.0 0.340 0.340 0.125 0.000 0.000 0.000 3/10800 540.0 0.334 0.334 0.123 0.000 0.000 0.000 3/10800 550.0 0.328 0.328 0.121 0.000 0.000 0.000 3/10800 560.0 0.322 0.322 0.119 0.000 0.000 0.000 3/10800 570.0 0.317 0.317 0.117 0.000 0.000 0.000 3/10800 580.0 0.311 0.311 0.115 0.000 0.000 0.000 3/10800 590.0 0.306 0.306 0.113 0.000 0.000 0.000 3/10800 600.0 0.301 0.301 0.111 0.000 0.000 0.000 3/10800 610.0 0.296 0.296 0.109 0.000 0.000 0.000 3/10800 620.0 0.291 0.291 0.107 0.000 0.000 0.000 3/10800 630.0 0.287 0.287 0.106 0.000 0.000 0.000 3/10800 640.0 0.282 0.282 0.104 0.000 0.000 0.000 3/10800 650.0 0.278 0.278 0.102 0.000 0.000 0.000 3/10800 660.0 0.274 0.274 0.101 0.000 0.000 0.000 3/10800 670.0 0.270 0.270 0.099 0.000 0.000 0.000 3/10800 680.0 0.266 0.266 0.098 0.000 0.000 0.000 3/10800 690.0 0.262 0.262 0.096 0.000 0.000 0.000 3/10800 700.0 0.258 0.258 0.095 0.000 0.000 0.000 3/10800 710.0 0.255 0.255 0.094 0.000 0.000 0.000 3/10800 720.0 0.251 0.251 0.092 0.000 0.000 0.000 3/10800 730.0 0.248 0.248 0.091 0.000 0.000 0.000 3/10800 740.0 0.245 0.245 0.090 0.000 0.000 0.000 3/10800 750.0 0.241 0.241 0.089 0.000 0.000 0.000 3/10800 760.0 0.238 0.238 0.088 0.000 0.000 0.000 3/10800 770.0 0.235 0.235 0.086 0.000 0.000 0.000 3/10800 780.0 0.232 0.232 0.085 0.000 0.000 0.000 3/10800 790.0 0.229 0.229 0.084 0.000 0.000 0.000 3/10800 800.0 0.226 0.226 0.083 0.000 0.000 0.000 3/10800 810.0 0.224 0.224 0.082 0.000 0.000 0.000 3/10800 820.0 0.221 0.221 0.081 0.000 0.000 0.000 3/10800 830.0 0.218 0.218 0.080 0.000 0.000 0.000 3/10800 840.0 0.216 0.216 0.079 0.000 0.000 0.000 3/10800 850.0 0.213 0.213 0.078 0.000 0.000 0.000 3/10800 860.0 0.211 0.211 0.077 0.000 0.000 0.000 3/10800 870.0 0.208 0.208 0.077 0.000 0.000 0.000 3/10800 880.0 0.206 0.206 0.076 0.000 0.000 0.000 3/10800 890.0 0.204 0.204 0.075 0.000 0.000 0.000 3/10800 900.0 0.201 0.201 0.074 0.000 0.000 0.000 3/10800 910.0 0.199 0.199 0.073 0.000 0.000 0.000 3/10800 920.0 0.197 0.197 0.072 0.000 0.000 0.000 3/10800 930.0 0.195 0.195 0.072 0.000 0.000 0.000 3/10800 940.0 0.193 0.193 0.071 0.000 0.000 0.000 3/10800 950.0 0.191 0.191 0.070 0.000 0.000 0.000 3/10800 960.0 0.189 0.189 0.069 0.000 0.000 0.000 3/10800 970.0 0.187 0.187 0.069 0.000 0.000 0.000 3/10800 980.0 0.185 0.185 0.068 0.000 0.000 0.000 3/10800 990.0 0.183 0.183 0.067 0.000 0.000 0.000 3/10800 1000.0 0.181 0.181 0.067 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m10106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|