----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:15:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 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 3.977838750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.977838750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.272502700000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *3 I 0.00000000000000 0.50000000000000 0.67168032360515 126.904 4 I 0.50000000000000 0.00000000000000 0.32831967639485 126.904 *5 Bi 0.50000000000000 0.00000000000000 0.86753762898692 208.980 6 Bi 0.00000000000000 0.50000000000000 0.13246237101308 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.977838750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.977838750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.272502700000000 Atomic positions (fractional): *1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 *3 I 0.00000000000000 0.50000000000000 0.67168032360515 126.904 > 3 4 I 0.50000000000000 0.00000000000000 0.32831967639485 126.904 > 4 *5 Bi 0.50000000000000 0.00000000000000 0.86753762898692 208.980 > 5 6 Bi 0.00000000000000 0.50000000000000 0.13246237101308 208.980 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.933516250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.933516250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545005400000001 Atomic positions (fractional): *1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 2 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 2 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 2 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 2 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 2 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 2 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 2 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 2 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 2 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 2 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 2 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 2 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 2 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 2 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 2 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 2 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 2 *37 I 0.00000000000000 0.16666666666667 0.33584016180257 126.904 > 3 38 I 0.33333333333333 0.16666666666667 0.33584016180257 126.904 > 3 39 I 0.66666666666667 0.16666666666667 0.33584016180257 126.904 > 3 40 I 0.00000000000000 0.50000000000000 0.33584016180257 126.904 > 3 41 I 0.33333333333333 0.50000000000000 0.33584016180257 126.904 > 3 42 I 0.66666666666667 0.50000000000000 0.33584016180257 126.904 > 3 43 I 0.00000000000000 0.83333333333333 0.33584016180257 126.904 > 3 44 I 0.33333333333333 0.83333333333333 0.33584016180257 126.904 > 3 45 I 0.66666666666667 0.83333333333333 0.33584016180257 126.904 > 3 46 I 0.00000000000000 0.16666666666667 0.83584016180257 126.904 > 3 47 I 0.33333333333333 0.16666666666667 0.83584016180257 126.904 > 3 48 I 0.66666666666667 0.16666666666667 0.83584016180257 126.904 > 3 49 I 0.00000000000000 0.50000000000000 0.83584016180257 126.904 > 3 50 I 0.33333333333333 0.50000000000000 0.83584016180257 126.904 > 3 51 I 0.66666666666667 0.50000000000000 0.83584016180257 126.904 > 3 52 I 0.00000000000000 0.83333333333333 0.83584016180257 126.904 > 3 53 I 0.33333333333333 0.83333333333333 0.83584016180257 126.904 > 3 54 I 0.66666666666667 0.83333333333333 0.83584016180257 126.904 > 3 55 I 0.16666666666667 0.00000000000000 0.16415983819743 126.904 > 4 56 I 0.50000000000000 0.00000000000000 0.16415983819743 126.904 > 4 57 I 0.83333333333333 0.00000000000000 0.16415983819743 126.904 > 4 58 I 0.16666666666667 0.33333333333333 0.16415983819743 126.904 > 4 59 I 0.50000000000000 0.33333333333333 0.16415983819743 126.904 > 4 60 I 0.83333333333333 0.33333333333333 0.16415983819743 126.904 > 4 61 I 0.16666666666667 0.66666666666667 0.16415983819743 126.904 > 4 62 I 0.50000000000000 0.66666666666667 0.16415983819743 126.904 > 4 63 I 0.83333333333333 0.66666666666667 0.16415983819743 126.904 > 4 64 I 0.16666666666667 0.00000000000000 0.66415983819743 126.904 > 4 65 I 0.50000000000000 0.00000000000000 0.66415983819743 126.904 > 4 66 I 0.83333333333333 0.00000000000000 0.66415983819743 126.904 > 4 67 I 0.16666666666667 0.33333333333333 0.66415983819743 126.904 > 4 68 I 0.50000000000000 0.33333333333333 0.66415983819743 126.904 > 4 69 I 0.83333333333333 0.33333333333333 0.66415983819743 126.904 > 4 70 I 0.16666666666667 0.66666666666667 0.66415983819743 126.904 > 4 71 I 0.50000000000000 0.66666666666667 0.66415983819743 126.904 > 4 72 I 0.83333333333333 0.66666666666667 0.66415983819743 126.904 > 4 *73 Bi 0.16666666666667 0.00000000000000 0.43376881449346 208.980 > 5 74 Bi 0.50000000000000 0.00000000000000 0.43376881449346 208.980 > 5 75 Bi 0.83333333333333 0.00000000000000 0.43376881449346 208.980 > 5 76 Bi 0.16666666666667 0.33333333333333 0.43376881449346 208.980 > 5 77 Bi 0.50000000000000 0.33333333333333 0.43376881449346 208.980 > 5 78 Bi 0.83333333333333 0.33333333333333 0.43376881449346 208.980 > 5 79 Bi 0.16666666666667 0.66666666666667 0.43376881449346 208.980 > 5 80 Bi 0.50000000000000 0.66666666666667 0.43376881449346 208.980 > 5 81 Bi 0.83333333333333 0.66666666666667 0.43376881449346 208.980 > 5 82 Bi 0.16666666666667 0.00000000000000 0.93376881449346 208.980 > 5 83 Bi 0.50000000000000 0.00000000000000 0.93376881449346 208.980 > 5 84 Bi 0.83333333333333 0.00000000000000 0.93376881449346 208.980 > 5 85 Bi 0.16666666666667 0.33333333333333 0.93376881449346 208.980 > 5 86 Bi 0.50000000000000 0.33333333333333 0.93376881449346 208.980 > 5 87 Bi 0.83333333333333 0.33333333333333 0.93376881449346 208.980 > 5 88 Bi 0.16666666666667 0.66666666666667 0.93376881449346 208.980 > 5 89 Bi 0.50000000000000 0.66666666666667 0.93376881449346 208.980 > 5 90 Bi 0.83333333333333 0.66666666666667 0.93376881449346 208.980 > 5 91 Bi 0.00000000000000 0.16666666666667 0.06623118550654 208.980 > 6 92 Bi 0.33333333333333 0.16666666666667 0.06623118550654 208.980 > 6 93 Bi 0.66666666666667 0.16666666666667 0.06623118550654 208.980 > 6 94 Bi 0.00000000000000 0.50000000000000 0.06623118550654 208.980 > 6 95 Bi 0.33333333333333 0.50000000000000 0.06623118550654 208.980 > 6 96 Bi 0.66666666666667 0.50000000000000 0.06623118550654 208.980 > 6 97 Bi 0.00000000000000 0.83333333333333 0.06623118550654 208.980 > 6 98 Bi 0.33333333333333 0.83333333333333 0.06623118550654 208.980 > 6 99 Bi 0.66666666666667 0.83333333333333 0.06623118550654 208.980 > 6 100 Bi 0.00000000000000 0.16666666666667 0.56623118550654 208.980 > 6 101 Bi 0.33333333333333 0.16666666666667 0.56623118550654 208.980 > 6 102 Bi 0.66666666666667 0.16666666666667 0.56623118550654 208.980 > 6 103 Bi 0.00000000000000 0.50000000000000 0.56623118550654 208.980 > 6 104 Bi 0.33333333333333 0.50000000000000 0.56623118550654 208.980 > 6 105 Bi 0.66666666666667 0.50000000000000 0.56623118550654 208.980 > 6 106 Bi 0.00000000000000 0.83333333333333 0.56623118550654 208.980 > 6 107 Bi 0.33333333333333 0.83333333333333 0.56623118550654 208.980 > 6 108 Bi 0.66666666666667 0.83333333333333 0.56623118550654 208.980 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3084669 0.0000000 0.0000000 0.0000000 9.3084669 0.0000000 0.0000000 0.0000000 5.9685600 -------------------------- Born effective charges -------------------------- 1 O -3.8531333 0.0000000 0.0000000 0.0000000 -3.8531333 0.0000000 0.0000000 0.0000000 -2.2543947 2 O -3.8531333 0.0000000 0.0000000 0.0000000 -3.8531333 0.0000000 0.0000000 0.0000000 -2.2543947 3 I -2.2440144 0.0000000 0.0000000 0.0000000 -2.2440144 0.0000000 0.0000000 0.0000000 -0.9354447 4 I -2.2440144 0.0000000 0.0000000 0.0000000 -2.2440144 0.0000000 0.0000000 0.0000000 -0.9354447 5 Bi 6.0971477 0.0000000 0.0000000 0.0000000 6.0971477 0.0000000 0.0000000 0.0000000 3.1898394 6 Bi 6.0971477 0.0000000 0.0000000 0.0000000 6.0971477 0.0000000 0.0000000 0.0000000 3.1898394 ---------------------------------------------------------------------------- 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): 0.008 Solver_block: 80 / 80 - Time: 0.191 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.211 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-08 05:15:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.977838750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.977838750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.272502700000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 I 0.00000000000000 0.50000000000000 0.67168032360515 126.904 4 I 0.50000000000000 0.00000000000000 0.32831967639485 126.904 5 Bi 0.50000000000000 0.00000000000000 0.86753762898692 208.980 6 Bi 0.00000000000000 0.50000000000000 0.13246237101308 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.933516250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.933516250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545005400000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 I 0.00000000000000 0.16666666666667 0.33584016180257 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.33584016180257 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.33584016180257 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.33584016180257 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.33584016180257 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.33584016180257 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.33584016180257 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.33584016180257 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.33584016180257 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.83584016180257 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.83584016180257 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.83584016180257 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.83584016180257 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.83584016180257 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.83584016180257 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.83584016180257 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.83584016180257 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.83584016180257 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.16415983819743 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.16415983819743 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.16415983819743 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.16415983819743 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.16415983819743 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.16415983819743 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.16415983819743 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.16415983819743 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.16415983819743 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.66415983819743 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.66415983819743 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.66415983819743 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.66415983819743 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.66415983819743 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.66415983819743 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.66415983819743 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.66415983819743 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.66415983819743 126.904 > 55 73 Bi 0.16666666666667 0.00000000000000 0.43376881449346 208.980 > 73 74 Bi 0.50000000000000 0.00000000000000 0.43376881449346 208.980 > 73 75 Bi 0.83333333333333 0.00000000000000 0.43376881449346 208.980 > 73 76 Bi 0.16666666666667 0.33333333333333 0.43376881449346 208.980 > 73 77 Bi 0.50000000000000 0.33333333333333 0.43376881449346 208.980 > 73 78 Bi 0.83333333333333 0.33333333333333 0.43376881449346 208.980 > 73 79 Bi 0.16666666666667 0.66666666666667 0.43376881449346 208.980 > 73 80 Bi 0.50000000000000 0.66666666666667 0.43376881449346 208.980 > 73 81 Bi 0.83333333333333 0.66666666666667 0.43376881449346 208.980 > 73 82 Bi 0.16666666666667 0.00000000000000 0.93376881449346 208.980 > 73 83 Bi 0.50000000000000 0.00000000000000 0.93376881449346 208.980 > 73 84 Bi 0.83333333333333 0.00000000000000 0.93376881449346 208.980 > 73 85 Bi 0.16666666666667 0.33333333333333 0.93376881449346 208.980 > 73 86 Bi 0.50000000000000 0.33333333333333 0.93376881449346 208.980 > 73 87 Bi 0.83333333333333 0.33333333333333 0.93376881449346 208.980 > 73 88 Bi 0.16666666666667 0.66666666666667 0.93376881449346 208.980 > 73 89 Bi 0.50000000000000 0.66666666666667 0.93376881449346 208.980 > 73 90 Bi 0.83333333333333 0.66666666666667 0.93376881449346 208.980 > 73 91 Bi 0.00000000000000 0.16666666666667 0.06623118550654 208.980 > 91 92 Bi 0.33333333333333 0.16666666666667 0.06623118550654 208.980 > 91 93 Bi 0.66666666666667 0.16666666666667 0.06623118550654 208.980 > 91 94 Bi 0.00000000000000 0.50000000000000 0.06623118550654 208.980 > 91 95 Bi 0.33333333333333 0.50000000000000 0.06623118550654 208.980 > 91 96 Bi 0.66666666666667 0.50000000000000 0.06623118550654 208.980 > 91 97 Bi 0.00000000000000 0.83333333333333 0.06623118550654 208.980 > 91 98 Bi 0.33333333333333 0.83333333333333 0.06623118550654 208.980 > 91 99 Bi 0.66666666666667 0.83333333333333 0.06623118550654 208.980 > 91 100 Bi 0.00000000000000 0.16666666666667 0.56623118550654 208.980 > 91 101 Bi 0.33333333333333 0.16666666666667 0.56623118550654 208.980 > 91 102 Bi 0.66666666666667 0.16666666666667 0.56623118550654 208.980 > 91 103 Bi 0.00000000000000 0.50000000000000 0.56623118550654 208.980 > 91 104 Bi 0.33333333333333 0.50000000000000 0.56623118550654 208.980 > 91 105 Bi 0.66666666666667 0.50000000000000 0.56623118550654 208.980 > 91 106 Bi 0.00000000000000 0.83333333333333 0.56623118550654 208.980 > 91 107 Bi 0.33333333333333 0.83333333333333 0.56623118550654 208.980 > 91 108 Bi 0.66666666666667 0.83333333333333 0.56623118550654 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.3084669 0.0000000 0.0000000 0.0000000 9.3084669 0.0000000 0.0000000 0.0000000 5.9685600 -------------------------- Born effective charges -------------------------- 1 O -3.8531333 0.0000000 0.0000000 0.0000000 -3.8531333 0.0000000 0.0000000 0.0000000 -2.2543947 2 O -3.8531333 0.0000000 0.0000000 0.0000000 -3.8531333 0.0000000 0.0000000 0.0000000 -2.2543947 3 I -2.2440144 0.0000000 0.0000000 0.0000000 -2.2440144 0.0000000 0.0000000 0.0000000 -0.9354447 4 I -2.2440144 0.0000000 0.0000000 0.0000000 -2.2440144 0.0000000 0.0000000 0.0000000 -0.9354447 5 Bi 6.0971477 0.0000000 0.0000000 0.0000000 6.0971477 0.0000000 0.0000000 0.0000000 3.1898394 6 Bi 6.0971477 0.0000000 0.0000000 0.0000000 6.0971477 0.0000000 0.0000000 0.0000000 3.1898394 ---------------------------------------------------------------------------- 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 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:15:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:15:29]------------------------- 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 3.977838750000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.977838750000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.272502700000000 Atomic positions (fractional): 1 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 2 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 3 I 0.00000000000000 0.50000000000000 0.67168032360515 126.904 4 I 0.50000000000000 0.00000000000000 0.32831967639485 126.904 5 Bi 0.50000000000000 0.00000000000000 0.86753762898692 208.980 6 Bi 0.00000000000000 0.50000000000000 0.13246237101308 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.933516250000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.933516250000000 0.000000000000000 c 0.000000000000000 0.000000000000000 18.545005400000001 Atomic positions (fractional): 1 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 1 3 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 1 4 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 1 5 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 1 6 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 1 7 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 1 8 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 1 9 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 1 10 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 1 11 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 1 12 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 1 13 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 1 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 1 16 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 1 17 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 1 18 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 1 19 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 19 20 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 19 21 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 19 22 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 19 23 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 19 24 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 19 25 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 19 26 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 19 27 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 19 28 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 19 29 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 19 30 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 19 31 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 19 32 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 19 33 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 19 34 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 19 35 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 19 36 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 19 37 I 0.00000000000000 0.16666666666667 0.33584016180257 126.904 > 37 38 I 0.33333333333333 0.16666666666667 0.33584016180257 126.904 > 37 39 I 0.66666666666667 0.16666666666667 0.33584016180257 126.904 > 37 40 I 0.00000000000000 0.50000000000000 0.33584016180257 126.904 > 37 41 I 0.33333333333333 0.50000000000000 0.33584016180257 126.904 > 37 42 I 0.66666666666667 0.50000000000000 0.33584016180257 126.904 > 37 43 I 0.00000000000000 0.83333333333333 0.33584016180257 126.904 > 37 44 I 0.33333333333333 0.83333333333333 0.33584016180257 126.904 > 37 45 I 0.66666666666667 0.83333333333333 0.33584016180257 126.904 > 37 46 I 0.00000000000000 0.16666666666667 0.83584016180257 126.904 > 37 47 I 0.33333333333333 0.16666666666667 0.83584016180257 126.904 > 37 48 I 0.66666666666667 0.16666666666667 0.83584016180257 126.904 > 37 49 I 0.00000000000000 0.50000000000000 0.83584016180257 126.904 > 37 50 I 0.33333333333333 0.50000000000000 0.83584016180257 126.904 > 37 51 I 0.66666666666667 0.50000000000000 0.83584016180257 126.904 > 37 52 I 0.00000000000000 0.83333333333333 0.83584016180257 126.904 > 37 53 I 0.33333333333333 0.83333333333333 0.83584016180257 126.904 > 37 54 I 0.66666666666667 0.83333333333333 0.83584016180257 126.904 > 37 55 I 0.16666666666667 0.00000000000000 0.16415983819743 126.904 > 55 56 I 0.50000000000000 0.00000000000000 0.16415983819743 126.904 > 55 57 I 0.83333333333333 0.00000000000000 0.16415983819743 126.904 > 55 58 I 0.16666666666667 0.33333333333333 0.16415983819743 126.904 > 55 59 I 0.50000000000000 0.33333333333333 0.16415983819743 126.904 > 55 60 I 0.83333333333333 0.33333333333333 0.16415983819743 126.904 > 55 61 I 0.16666666666667 0.66666666666667 0.16415983819743 126.904 > 55 62 I 0.50000000000000 0.66666666666667 0.16415983819743 126.904 > 55 63 I 0.83333333333333 0.66666666666667 0.16415983819743 126.904 > 55 64 I 0.16666666666667 0.00000000000000 0.66415983819743 126.904 > 55 65 I 0.50000000000000 0.00000000000000 0.66415983819743 126.904 > 55 66 I 0.83333333333333 0.00000000000000 0.66415983819743 126.904 > 55 67 I 0.16666666666667 0.33333333333333 0.66415983819743 126.904 > 55 68 I 0.50000000000000 0.33333333333333 0.66415983819743 126.904 > 55 69 I 0.83333333333333 0.33333333333333 0.66415983819743 126.904 > 55 70 I 0.16666666666667 0.66666666666667 0.66415983819743 126.904 > 55 71 I 0.50000000000000 0.66666666666667 0.66415983819743 126.904 > 55 72 I 0.83333333333333 0.66666666666667 0.66415983819743 126.904 > 55 73 Bi 0.16666666666667 0.00000000000000 0.43376881449346 208.980 > 73 74 Bi 0.50000000000000 0.00000000000000 0.43376881449346 208.980 > 73 75 Bi 0.83333333333333 0.00000000000000 0.43376881449346 208.980 > 73 76 Bi 0.16666666666667 0.33333333333333 0.43376881449346 208.980 > 73 77 Bi 0.50000000000000 0.33333333333333 0.43376881449346 208.980 > 73 78 Bi 0.83333333333333 0.33333333333333 0.43376881449346 208.980 > 73 79 Bi 0.16666666666667 0.66666666666667 0.43376881449346 208.980 > 73 80 Bi 0.50000000000000 0.66666666666667 0.43376881449346 208.980 > 73 81 Bi 0.83333333333333 0.66666666666667 0.43376881449346 208.980 > 73 82 Bi 0.16666666666667 0.00000000000000 0.93376881449346 208.980 > 73 83 Bi 0.50000000000000 0.00000000000000 0.93376881449346 208.980 > 73 84 Bi 0.83333333333333 0.00000000000000 0.93376881449346 208.980 > 73 85 Bi 0.16666666666667 0.33333333333333 0.93376881449346 208.980 > 73 86 Bi 0.50000000000000 0.33333333333333 0.93376881449346 208.980 > 73 87 Bi 0.83333333333333 0.33333333333333 0.93376881449346 208.980 > 73 88 Bi 0.16666666666667 0.66666666666667 0.93376881449346 208.980 > 73 89 Bi 0.50000000000000 0.66666666666667 0.93376881449346 208.980 > 73 90 Bi 0.83333333333333 0.66666666666667 0.93376881449346 208.980 > 73 91 Bi 0.00000000000000 0.16666666666667 0.06623118550654 208.980 > 91 92 Bi 0.33333333333333 0.16666666666667 0.06623118550654 208.980 > 91 93 Bi 0.66666666666667 0.16666666666667 0.06623118550654 208.980 > 91 94 Bi 0.00000000000000 0.50000000000000 0.06623118550654 208.980 > 91 95 Bi 0.33333333333333 0.50000000000000 0.06623118550654 208.980 > 91 96 Bi 0.66666666666667 0.50000000000000 0.06623118550654 208.980 > 91 97 Bi 0.00000000000000 0.83333333333333 0.06623118550654 208.980 > 91 98 Bi 0.33333333333333 0.83333333333333 0.06623118550654 208.980 > 91 99 Bi 0.66666666666667 0.83333333333333 0.06623118550654 208.980 > 91 100 Bi 0.00000000000000 0.16666666666667 0.56623118550654 208.980 > 91 101 Bi 0.33333333333333 0.16666666666667 0.56623118550654 208.980 > 91 102 Bi 0.66666666666667 0.16666666666667 0.56623118550654 208.980 > 91 103 Bi 0.00000000000000 0.50000000000000 0.56623118550654 208.980 > 91 104 Bi 0.33333333333333 0.50000000000000 0.56623118550654 208.980 > 91 105 Bi 0.66666666666667 0.50000000000000 0.56623118550654 208.980 > 91 106 Bi 0.00000000000000 0.83333333333333 0.56623118550654 208.980 > 91 107 Bi 0.33333333333333 0.83333333333333 0.56623118550654 208.980 > 91 108 Bi 0.66666666666667 0.83333333333333 0.56623118550654 208.980 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.3084669 0.0000000 0.0000000 0.0000000 9.3084669 0.0000000 0.0000000 0.0000000 5.9685600 -------------------------- Born effective charges -------------------------- 1 O -3.8531333 0.0000000 0.0000000 0.0000000 -3.8531333 0.0000000 0.0000000 0.0000000 -2.2543947 2 O -3.8531333 0.0000000 0.0000000 0.0000000 -3.8531333 0.0000000 0.0000000 0.0000000 -2.2543947 3 I -2.2440144 0.0000000 0.0000000 0.0000000 -2.2440144 0.0000000 0.0000000 0.0000000 -0.9354447 4 I -2.2440144 0.0000000 0.0000000 0.0000000 -2.2440144 0.0000000 0.0000000 0.0000000 -0.9354447 5 Bi 6.0971477 0.0000000 0.0000000 0.0000000 6.0971477 0.0000000 0.0000000 0.0000000 3.1898394 6 Bi 6.0971477 0.0000000 0.0000000 0.0000000 6.0971477 0.0000000 0.0000000 0.0000000 3.1898394 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yzy) 0.00000000 (yzy) 0.00000000 (yyz) 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 ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 299, Lambda: 0.23 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: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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 1.669 ( -0.000 0.000 0.000) 0.000 1.669 ( -0.000 0.000 0.000) 0.000 1.770 ( 0.000 -0.000 -0.000) 0.000 1.770 ( -0.000 0.000 0.000) 0.000 2.137 ( 0.000 0.000 -0.000) 0.000 2.137 ( 0.000 -0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.841 ( 0.000 0.000 -0.000) 0.000 4.608 ( 0.000 0.000 0.000) 0.000 8.168 ( 0.000 -0.000 0.000) 0.000 8.168 ( -0.000 0.000 0.000) 0.000 10.961 ( 0.000 0.000 0.000) 0.000 12.279 ( 0.000 -0.000 0.000) 0.000 12.279 ( 0.000 0.000 0.000) 0.000 13.343 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 14.038 0.000 0.000) 14.038 0.448 ( 22.499 0.000 0.000) 22.499 0.649 ( 32.785 0.000 0.000) 32.785 1.679 ( 0.989 0.000 0.000) 0.989 1.778 ( 0.815 0.000 0.000) 0.815 1.839 ( 6.789 0.000 0.000) 6.789 2.132 ( -0.486 0.000 0.000) 0.486 2.243 ( 8.429 0.000 0.000) 8.429 2.419 ( -5.405 0.000 0.000) 5.405 2.840 ( 6.413 0.000 0.000) 6.413 2.890 ( 6.204 0.000 0.000) 6.204 4.531 ( -7.551 0.000 0.000) 7.551 8.281 ( 11.471 0.000 0.000) 11.471 10.920 ( -3.950 0.000 0.000) 3.950 11.717 ( 4.348 0.000 0.000) 4.348 12.243 ( -3.750 0.000 0.000) 3.750 12.265 ( -2.500 0.000 0.000) 2.500 13.208 ( -12.606 0.000 0.000) 12.606 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 17.288 0.000 0.000) 17.288 0.859 ( 19.778 0.000 0.000) 19.778 1.245 ( 27.929 0.000 0.000) 27.929 1.706 ( 1.761 0.000 0.000) 1.761 1.800 ( 1.431 0.000 0.000) 1.431 2.007 ( 9.900 0.000 0.000) 9.900 2.118 ( -0.962 0.000 0.000) 0.962 2.324 ( -3.696 0.000 0.000) 3.696 2.348 ( 1.287 0.000 0.000) 1.287 2.972 ( 6.731 0.000 0.000) 6.731 3.128 ( 18.095 0.000 0.000) 18.095 4.344 ( -10.881 0.000 0.000) 10.881 8.597 ( 20.616 0.000 0.000) 20.616 10.821 ( -5.983 0.000 0.000) 5.983 11.779 ( 0.909 0.000 0.000) 0.909 12.105 ( -16.208 0.000 0.000) 16.208 12.135 ( -7.353 0.000 0.000) 7.353 12.955 ( -10.760 0.000 0.000) 10.760 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.883 ( 17.928 0.000 0.000) 17.928 1.208 ( 16.218 0.000 0.000) 16.218 1.679 ( 15.458 0.000 0.000) 15.458 1.744 ( 2.207 0.000 0.000) 2.207 1.830 ( 1.653 0.000 0.000) 1.653 2.095 ( -1.447 0.000 0.000) 1.447 2.196 ( 8.716 0.000 0.000) 8.716 2.309 ( 2.996 0.000 0.000) 2.996 2.322 ( -2.524 0.000 0.000) 2.524 3.080 ( 3.545 0.000 0.000) 3.545 3.523 ( 21.142 0.000 0.000) 21.142 4.153 ( -7.401 0.000 0.000) 7.401 9.055 ( 26.100 0.000 0.000) 26.100 10.696 ( -6.742 0.000 0.000) 6.742 11.650 ( -28.325 0.000 0.000) 28.325 11.736 ( -5.018 0.000 0.000) 5.018 11.960 ( -10.760 0.000 0.000) 10.760 12.809 ( -6.102 0.000 0.000) 6.102 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 16.820 0.000 0.000) 16.820 1.486 ( 12.514 0.000 0.000) 12.514 1.789 ( 2.319 0.000 0.000) 2.319 1.839 ( 2.899 0.000 0.000) 2.899 1.860 ( 1.340 0.000 0.000) 1.340 2.062 ( -2.017 0.000 0.000) 2.017 2.240 ( -2.173 0.000 0.000) 2.173 2.377 ( 6.719 0.000 0.000) 6.719 2.423 ( 6.899 0.000 0.000) 6.899 3.062 ( -6.184 0.000 0.000) 6.184 3.904 ( 17.659 0.000 0.000) 17.659 4.112 ( 3.702 0.000 0.000) 3.702 9.582 ( 27.891 0.000 0.000) 27.891 10.569 ( -6.251 0.000 0.000) 6.251 11.102 ( -26.521 0.000 0.000) 26.521 11.620 ( -5.632 0.000 0.000) 5.632 11.720 ( -14.055 0.000 0.000) 14.055 12.657 ( -10.544 0.000 0.000) 10.544 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 13.696 0.000 0.000) 13.696 1.693 ( 9.030 0.000 0.000) 9.030 1.832 ( 2.153 0.000 0.000) 2.153 1.855 ( -0.516 0.000 0.000) 0.516 1.879 ( 0.506 0.000 0.000) 0.506 2.016 ( -2.821 0.000 0.000) 2.821 2.227 ( 1.588 0.000 0.000) 1.588 2.487 ( 4.512 0.000 0.000) 4.512 2.522 ( 2.936 0.000 0.000) 2.936 2.859 ( -13.460 0.000 0.000) 13.460 4.192 ( 11.813 0.000 0.000) 11.813 4.249 ( 8.315 0.000 0.000) 8.315 10.115 ( 26.869 0.000 0.000) 26.869 10.460 ( -4.912 0.000 0.000) 4.912 10.671 ( -17.445 0.000 0.000) 17.445 11.416 ( -17.392 0.000 0.000) 17.392 11.574 ( 2.104 0.000 0.000) 2.104 12.391 ( -16.683 0.000 0.000) 16.683 ======================= Grid point 6 (7/84) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 7.694 0.000 0.000) 7.694 1.826 ( -2.718 0.000 0.000) 2.718 1.833 ( 5.001 0.000 0.000) 5.001 1.875 ( 2.734 0.000 0.000) 2.734 1.877 ( -0.731 0.000 0.000) 0.731 1.950 ( -3.980 0.000 0.000) 3.980 2.324 ( 8.664 0.000 0.000) 8.664 2.515 ( -6.455 0.000 0.000) 6.455 2.553 ( 2.452 0.000 0.000) 2.452 2.615 ( -7.727 0.000 0.000) 7.727 4.353 ( 4.708 0.000 0.000) 4.708 4.369 ( 3.094 0.000 0.000) 3.094 10.393 ( -1.319 0.000 0.000) 1.319 10.438 ( -6.705 0.000 0.000) 6.705 10.611 ( 24.192 0.000 0.000) 24.192 11.046 ( -20.836 0.000 0.000) 20.836 11.722 ( 12.966 0.000 0.000) 12.966 12.040 ( -18.564 0.000 0.000) 18.564 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 10.301 10.301 0.000) 14.568 0.407 ( 10.710 10.710 0.000) 15.146 1.013 ( 24.015 24.015 0.000) 33.963 1.724 ( 2.899 2.899 0.000) 4.100 1.826 ( 2.853 2.853 0.000) 4.034 1.862 ( 4.218 4.218 0.000) 5.965 2.159 ( 0.488 0.488 0.000) 0.690 2.339 ( 9.815 9.815 0.000) 13.881 2.375 ( -3.982 -3.982 0.000) 5.632 2.912 ( 3.424 3.424 0.000) 4.842 2.924 ( 6.298 6.298 0.000) 8.906 4.465 ( -6.444 -6.444 0.000) 9.113 8.063 ( -4.950 -4.950 0.000) 7.001 10.924 ( -2.085 -2.085 0.000) 2.948 11.924 ( 11.496 11.496 0.000) 16.258 12.172 ( -5.766 -5.766 0.000) 8.154 12.257 ( -3.539 -3.539 0.000) 5.005 13.106 ( -9.058 -9.058 0.000) 12.810 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 16.034 6.443 0.000) 17.280 0.757 ( 20.959 -3.608 0.000) 21.267 1.462 ( 21.102 16.545 0.000) 26.815 1.776 ( 2.778 5.846 0.000) 6.473 1.856 ( 1.267 5.478 0.000) 5.623 2.011 ( 9.440 0.446 0.000) 9.450 2.149 ( -1.178 1.290 0.000) 1.747 2.297 ( -3.246 -2.626 0.000) 4.175 2.484 ( 2.411 14.464 0.000) 14.663 3.040 ( 5.306 5.942 0.000) 7.966 3.097 ( 16.523 -3.033 0.000) 16.799 4.306 ( -9.144 -3.567 0.000) 9.815 8.192 ( 15.491 -28.318 0.000) 32.278 10.846 ( -5.395 -0.475 0.000) 5.416 12.009 ( -13.671 -8.293 0.000) 15.989 12.057 ( 2.499 21.290 0.000) 21.436 12.069 ( -14.344 -8.843 0.000) 16.851 12.948 ( -5.601 -0.047 0.000) 5.601 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 17.383 4.649 0.000) 17.994 1.145 ( 18.507 -3.907 0.000) 18.915 1.758 ( 7.581 7.672 0.000) 10.786 1.852 ( 5.451 8.446 0.000) 10.052 1.882 ( 1.378 5.099 0.000) 5.282 2.122 ( -1.507 1.434 0.000) 2.080 2.196 ( 9.054 -0.135 0.000) 9.055 2.292 ( 3.813 -1.663 0.000) 4.160 2.455 ( -3.835 14.036 0.000) 14.551 3.110 ( 1.057 2.540 0.000) 2.752 3.483 ( 21.203 -4.124 0.000) 21.600 4.153 ( -5.281 0.379 0.000) 5.294 8.585 ( 23.871 -37.343 0.000) 44.321 10.730 ( -6.417 -0.161 0.000) 6.419 11.564 ( -27.822 -8.879 0.000) 29.205 11.825 ( -13.251 -12.834 0.000) 18.447 12.038 ( -3.819 25.133 0.000) 25.421 12.875 ( -3.415 5.904 0.000) 6.820 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 16.463 3.656 0.000) 16.864 1.460 ( 14.029 -1.616 0.000) 14.121 1.834 ( 2.422 5.296 0.000) 5.824 1.906 ( 1.075 4.547 0.000) 4.672 1.915 ( 0.845 5.694 0.000) 5.756 2.095 ( -1.214 2.340 0.000) 2.636 2.318 ( 0.421 5.034 0.000) 5.051 2.403 ( 2.119 5.853 0.000) 6.225 2.422 ( 7.508 -0.145 0.000) 7.509 3.048 ( -7.710 -1.484 0.000) 7.852 3.868 ( 18.010 -3.568 0.000) 18.360 4.142 ( 4.158 3.118 0.000) 5.197 9.078 ( 26.510 -40.273 0.000) 48.215 10.606 ( -6.225 -0.577 0.000) 6.252 11.031 ( -25.731 -7.347 0.000) 26.760 11.533 ( -17.018 -17.014 0.000) 24.064 11.950 ( -3.998 27.571 0.000) 27.859 12.773 ( -7.763 9.849 0.000) 12.541 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 13.254 2.802 0.000) 13.547 1.686 ( 9.186 -0.177 0.000) 9.188 1.874 ( 1.790 4.617 0.000) 4.952 1.918 ( 0.098 5.192 0.000) 5.193 1.921 ( 0.336 4.107 0.000) 4.121 2.071 ( -1.622 4.749 0.000) 5.019 2.281 ( -0.752 5.568 0.000) 5.618 2.491 ( 4.411 0.694 0.000) 4.465 2.531 ( 3.566 0.738 0.000) 3.642 2.834 ( -13.395 -2.373 0.000) 13.604 4.164 ( 12.305 -2.716 0.000) 12.601 4.269 ( 7.220 2.041 0.000) 7.503 9.594 ( 26.442 -39.550 0.000) 47.575 10.498 ( -4.492 -1.652 0.000) 4.786 10.608 ( -17.553 -6.699 0.000) 18.788 11.167 ( -20.730 -21.432 0.000) 29.817 11.928 ( 2.517 28.373 0.000) 28.484 12.571 ( -12.785 14.705 0.000) 19.486 ======================= Grid point 19 (13/84) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 6.739 1.611 0.000) 6.928 1.798 ( 1.605 -0.162 0.000) 1.613 1.901 ( 1.087 4.662 0.000) 4.787 1.918 ( -0.573 4.097 0.000) 4.137 1.943 ( 3.029 6.278 0.000) 6.970 2.017 ( -3.825 6.435 0.000) 7.486 2.345 ( 7.700 1.806 0.000) 7.909 2.542 ( -7.599 2.395 0.000) 7.968 2.555 ( 2.184 0.431 0.000) 2.226 2.590 ( -5.542 -2.280 0.000) 5.993 4.336 ( 5.373 -1.612 0.000) 5.610 4.367 ( 2.117 -0.056 0.000) 2.118 10.073 ( 21.295 -32.031 0.000) 38.463 10.349 ( -10.377 -10.941 0.000) 15.080 10.474 ( 4.295 -6.279 0.000) 7.607 10.749 ( -21.285 -22.322 0.000) 30.843 12.055 ( 10.365 25.837 0.000) 27.838 12.302 ( -14.231 20.571 0.000) 25.014 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.788 ( 12.817 12.817 0.000) 18.126 0.839 ( 11.658 11.658 0.000) 16.487 1.778 ( 14.668 14.668 0.000) 20.743 1.885 ( 5.102 5.102 0.000) 7.215 1.978 ( 4.767 4.767 0.000) 6.742 2.040 ( 4.347 4.347 0.000) 6.148 2.152 ( -0.458 -0.458 0.000) 0.648 2.239 ( -2.534 -2.534 0.000) 3.584 2.826 ( 14.431 14.431 0.000) 20.409 3.047 ( 2.517 2.517 0.000) 3.560 3.143 ( 3.348 3.348 0.000) 4.735 4.227 ( -3.847 -3.847 0.000) 5.441 7.843 ( -5.579 -5.579 0.000) 7.890 10.785 ( -5.206 -5.206 0.000) 7.362 11.771 ( -20.379 -20.379 0.000) 28.820 11.807 ( -13.408 -13.408 0.000) 18.962 12.384 ( 10.852 10.852 0.000) 15.346 12.969 ( 1.955 1.955 0.000) 2.765 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 15.382 9.820 0.000) 18.250 1.137 ( 17.387 4.069 0.000) 17.857 1.938 ( 3.095 9.722 0.000) 10.203 1.996 ( 3.568 5.475 0.000) 6.535 2.013 ( 0.654 7.898 0.000) 7.925 2.136 ( 0.118 0.297 0.000) 0.320 2.194 ( 8.126 0.182 0.000) 8.128 2.259 ( 6.249 -0.876 0.000) 6.310 2.811 ( -7.562 20.422 0.000) 21.777 3.141 ( -3.807 -0.361 0.000) 3.824 3.376 ( 22.350 -6.133 0.000) 23.176 4.184 ( -0.025 3.069 0.000) 3.069 7.943 ( 14.021 -24.762 0.000) 28.456 10.665 ( -6.901 -5.823 0.000) 9.030 11.308 ( -25.791 -17.364 0.000) 31.091 11.514 ( -17.236 -18.329 0.000) 25.160 12.487 ( 0.932 18.602 0.000) 18.626 12.999 ( 0.450 6.149 0.000) 6.165 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 14.979 7.519 0.000) 16.760 1.461 ( 15.235 2.254 0.000) 15.401 1.973 ( 0.805 7.875 0.000) 7.916 2.013 ( 0.386 4.355 0.000) 4.372 2.021 ( 0.303 6.773 0.000) 6.780 2.141 ( 0.691 2.692 0.000) 2.779 2.342 ( 6.412 -0.120 0.000) 6.413 2.419 ( 8.034 -0.003 0.000) 8.034 2.650 ( -8.280 15.335 0.000) 17.428 3.003 ( -9.867 -3.180 0.000) 10.367 3.783 ( 19.139 -4.387 0.000) 19.635 4.231 ( 4.464 5.893 0.000) 7.393 8.320 ( 23.659 -34.408 0.000) 41.757 10.528 ( -6.992 -6.609 0.000) 9.621 10.819 ( -23.930 -14.461 0.000) 27.960 11.142 ( -20.978 -22.079 0.000) 30.456 12.468 ( -1.712 23.255 0.000) 23.318 12.969 ( -3.783 9.435 0.000) 10.165 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( 11.761 5.489 0.000) 12.979 1.705 ( 9.631 2.393 0.000) 9.924 1.986 ( 1.056 5.828 0.000) 5.923 2.026 ( 0.179 6.416 0.000) 6.418 2.034 ( 1.731 6.946 0.000) 7.158 2.165 ( 1.771 4.736 0.000) 5.057 2.398 ( -2.145 4.274 0.000) 4.782 2.536 ( 3.839 -0.591 0.000) 3.884 2.546 ( -0.422 6.160 0.000) 6.174 2.784 ( -12.130 -2.324 0.000) 12.351 4.102 ( 13.568 -3.101 0.000) 13.918 4.327 ( 4.476 3.867 0.000) 5.915 8.827 ( 28.216 -37.017 0.000) 46.544 10.393 ( -20.896 -16.171 0.000) 26.422 10.404 ( -5.426 -7.264 0.000) 9.067 10.725 ( -20.916 -22.011 0.000) 30.364 12.460 ( 1.548 24.466 0.000) 24.515 12.855 ( -7.698 13.455 0.000) 15.502 ======================= Grid point 32 (18/84) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 5.045 3.556 0.000) 6.172 1.821 ( 2.282 2.435 0.000) 3.337 2.013 ( 1.201 6.470 0.000) 6.580 2.026 ( -0.250 6.691 0.000) 6.695 2.090 ( 4.249 8.498 0.000) 9.501 2.173 ( -2.712 8.929 0.000) 9.331 2.373 ( 3.650 0.786 0.000) 3.734 2.523 ( -8.586 -3.566 0.000) 9.297 2.579 ( 1.911 2.053 0.000) 2.805 2.605 ( -2.135 2.933 0.000) 3.628 4.302 ( 7.041 -1.531 0.000) 7.205 4.373 ( -0.330 0.770 0.000) 0.838 9.392 ( 29.747 -35.045 0.000) 45.968 9.946 ( -26.429 -27.919 0.000) 38.444 10.339 ( -0.582 -8.331 0.000) 8.352 10.416 ( -9.549 -12.851 0.000) 16.010 12.537 ( 6.330 22.344 0.000) 23.223 12.689 ( -8.825 18.137 0.000) 20.171 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 12.579 12.579 0.000) 17.789 1.299 ( 11.870 11.870 0.000) 16.787 2.047 ( 0.200 0.200 0.000) 0.283 2.088 ( 5.032 5.032 0.000) 7.116 2.127 ( 0.910 0.910 0.000) 1.287 2.177 ( 5.277 5.277 0.000) 7.463 2.213 ( 3.227 3.227 0.000) 4.563 2.300 ( 5.493 5.493 0.000) 7.769 3.052 ( -2.453 -2.453 0.000) 3.469 3.078 ( -6.007 -6.007 0.000) 8.495 3.394 ( 14.311 14.311 0.000) 20.239 4.265 ( 4.790 4.790 0.000) 6.775 7.687 ( -2.028 -2.028 0.000) 2.868 10.528 ( -7.837 -7.837 0.000) 11.083 10.919 ( -21.817 -21.817 0.000) 30.855 11.132 ( -21.218 -21.218 0.000) 30.007 12.734 ( 7.497 7.497 0.000) 10.602 13.093 ( 3.262 3.262 0.000) 4.613 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 12.499 9.771 0.000) 15.865 1.555 ( 13.433 7.324 0.000) 15.300 2.041 ( 0.058 0.829 0.000) 0.831 2.137 ( 0.660 4.356 0.000) 4.406 2.148 ( 1.971 7.589 0.000) 7.841 2.219 ( 1.457 5.929 0.000) 6.105 2.342 ( 6.933 0.244 0.000) 6.937 2.427 ( 6.270 0.963 0.000) 6.343 2.884 ( -11.092 6.568 0.000) 12.891 2.927 ( -9.028 -4.673 0.000) 10.166 3.750 ( 18.648 2.565 0.000) 18.823 4.354 ( 4.071 6.212 0.000) 7.427 7.826 ( 15.196 -15.770 0.000) 21.900 10.374 ( -7.896 -8.952 0.000) 11.937 10.492 ( -22.444 -18.424 0.000) 29.038 10.701 ( -22.453 -23.674 0.000) 32.628 12.815 ( 1.950 12.824 0.000) 12.971 13.118 ( -0.683 5.827 0.000) 5.867 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 9.409 7.101 0.000) 11.788 1.780 ( 8.980 5.221 0.000) 10.387 2.067 ( 2.736 2.565 0.000) 3.750 2.153 ( 0.936 6.326 0.000) 6.395 2.185 ( 2.239 7.935 0.000) 8.245 2.255 ( 2.489 4.661 0.000) 5.284 2.444 ( 2.713 1.714 0.000) 3.209 2.511 ( 1.771 -1.458 0.000) 2.294 2.680 ( -8.621 5.432 0.000) 10.189 2.752 ( -8.190 -1.122 0.000) 8.266 4.071 ( 14.204 0.595 0.000) 14.216 4.411 ( 1.596 4.618 0.000) 4.886 8.231 ( 25.708 -23.477 0.000) 34.815 10.009 ( -28.402 -21.373 0.000) 35.546 10.233 ( -6.353 -10.223 0.000) 12.036 10.334 ( -14.038 -19.693 0.000) 24.185 12.844 ( 1.750 15.305 0.000) 15.405 13.072 ( -3.852 8.857 0.000) 9.658 ======================= Grid point 45 (22/84) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.879 ( 3.460 4.992 0.000) 6.074 1.888 ( 2.424 4.372 0.000) 4.999 2.130 ( 2.852 5.085 0.000) 5.830 2.161 ( -0.449 6.827 0.000) 6.842 2.254 ( 5.363 8.045 0.000) 9.669 2.327 ( 4.201 5.188 0.000) 6.676 2.397 ( -5.426 3.568 0.000) 6.494 2.466 ( -6.038 -1.622 0.000) 6.252 2.616 ( 0.985 1.192 0.000) 1.546 2.650 ( -2.481 1.404 0.000) 2.851 4.292 ( 8.564 0.783 0.000) 8.600 4.402 ( -2.891 2.286 0.000) 3.686 8.790 ( 31.335 -26.109 0.000) 40.787 9.413 ( -32.333 -25.229 0.000) 41.012 10.144 ( -2.408 -11.938 0.000) 12.179 10.159 ( -4.476 -14.748 0.000) 15.412 12.897 ( 3.734 14.762 0.000) 15.227 12.983 ( -4.916 12.165 0.000) 13.121 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 9.716 9.716 0.000) 13.741 1.728 ( 9.840 9.840 0.000) 13.916 2.053 ( 1.037 1.037 0.000) 1.467 2.201 ( 2.860 2.860 0.000) 4.044 2.261 ( 3.981 3.981 0.000) 5.629 2.331 ( 2.890 2.890 0.000) 4.088 2.370 ( 4.566 4.566 0.000) 6.457 2.461 ( 2.435 2.435 0.000) 3.443 2.828 ( -5.334 -5.334 0.000) 7.544 2.877 ( -5.998 -5.998 0.000) 8.483 3.899 ( 11.553 11.553 0.000) 16.338 4.453 ( 3.789 3.789 0.000) 5.359 7.714 ( 3.776 3.776 0.000) 5.340 10.143 ( -18.102 -18.102 0.000) 25.600 10.193 ( -9.480 -9.480 0.000) 13.407 10.221 ( -24.822 -24.822 0.000) 35.103 12.987 ( 5.746 5.746 0.000) 8.126 13.192 ( 1.913 1.913 0.000) 2.706 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 6.896 7.104 0.000) 9.900 1.900 ( 7.043 6.936 0.000) 9.885 2.099 ( 3.968 1.238 0.000) 4.157 2.254 ( 2.485 4.035 0.000) 4.739 2.320 ( 2.781 5.748 0.000) 6.385 2.353 ( 0.737 5.341 0.000) 5.391 2.479 ( 5.060 1.795 0.000) 5.369 2.499 ( 0.789 0.423 0.000) 0.895 2.719 ( -8.864 -1.315 0.000) 8.961 2.730 ( -4.500 -1.353 0.000) 4.699 4.136 ( 11.901 5.935 0.000) 13.299 4.493 ( 0.182 3.456 0.000) 3.461 7.944 ( 19.067 -5.944 0.000) 19.972 9.632 ( -30.927 -16.831 0.000) 35.210 9.926 ( -8.850 -22.514 0.000) 24.191 10.017 ( -8.481 -11.944 0.000) 14.649 13.065 ( 2.928 8.048 0.000) 8.564 13.199 ( -0.998 4.434 0.000) 4.545 ======================= Grid point 58 (25/84) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.982 ( 2.254 5.371 0.000) 5.825 1.984 ( 1.920 5.356 0.000) 5.690 2.196 ( 5.227 1.915 0.000) 5.567 2.270 ( -1.705 3.980 0.000) 4.330 2.383 ( 3.542 5.081 0.000) 6.194 2.384 ( 2.739 3.082 0.000) 4.123 2.480 ( -2.136 2.966 0.000) 3.655 2.509 ( -3.882 5.744 0.000) 6.933 2.615 ( 0.727 -1.186 0.000) 1.391 2.660 ( -2.866 -0.098 0.000) 2.867 4.336 ( 8.427 3.613 0.000) 9.169 4.457 ( -4.019 3.127 0.000) 5.092 8.415 ( 28.640 -12.152 0.000) 31.112 9.013 ( -32.314 -15.486 0.000) 35.833 9.834 ( -0.872 -18.755 0.000) 18.775 9.880 ( -5.192 -15.153 0.000) 16.018 13.116 ( 2.524 8.250 0.000) 8.627 13.164 ( -2.351 6.766 0.000) 7.162 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.012 ( 4.883 4.883 0.000) 6.905 2.027 ( 5.365 5.365 0.000) 7.587 2.134 ( 2.846 2.846 0.000) 4.025 2.319 ( 2.606 2.606 0.000) 3.685 2.408 ( 3.677 3.677 0.000) 5.201 2.430 ( 1.714 1.714 0.000) 2.424 2.521 ( 3.123 3.123 0.000) 4.417 2.522 ( 1.441 1.441 0.000) 2.038 2.659 ( -3.912 -3.912 0.000) 5.532 2.698 ( -2.001 -2.001 0.000) 2.829 4.277 ( 7.908 7.908 0.000) 11.184 4.534 ( 0.596 0.596 0.000) 0.843 7.994 ( 10.637 10.637 0.000) 15.043 9.312 ( -20.751 -20.751 0.000) 29.346 9.533 ( -13.110 -13.110 0.000) 18.540 9.781 ( -12.042 -12.042 0.000) 17.029 13.176 ( 3.895 3.895 0.000) 5.508 13.251 ( 1.234 1.234 0.000) 1.746 ======================= Grid point 71 (27/84) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 1.790 4.127 0.000) 4.498 2.085 ( 0.911 4.739 0.000) 4.826 2.219 ( 5.458 0.735 0.000) 5.508 2.316 ( -3.584 0.731 0.000) 3.657 2.452 ( 1.726 3.455 0.000) 3.862 2.464 ( 1.494 3.688 0.000) 3.979 2.545 ( 1.391 2.958 0.000) 3.269 2.591 ( -2.549 2.393 0.000) 3.496 2.592 ( 3.133 -0.226 0.000) 3.141 2.653 ( -2.678 -0.647 0.000) 2.755 4.419 ( 6.330 4.563 0.000) 7.803 4.511 ( -3.024 2.180 0.000) 3.728 8.324 ( 22.451 2.516 0.000) 22.591 8.818 ( -27.298 -5.325 0.000) 27.813 9.452 ( 2.209 -19.706 0.000) 19.829 9.570 ( -9.201 -16.401 0.000) 18.806 13.230 ( 1.938 3.921 0.000) 4.374 13.255 ( -0.660 2.943 0.000) 3.016 ======================= Grid point 84 (28/84) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 2.182 2.182 0.000) 3.086 2.151 ( 1.379 1.379 0.000) 1.951 2.238 ( 1.914 1.914 0.000) 2.707 2.292 ( -2.796 -2.796 0.000) 3.954 2.513 ( 2.495 2.495 0.000) 3.528 2.523 ( 1.797 1.797 0.000) 2.542 2.585 ( 1.448 1.448 0.000) 2.048 2.605 ( 1.142 1.142 0.000) 1.615 2.610 ( -0.276 -0.276 0.000) 0.390 2.634 ( -1.324 -1.324 0.000) 1.873 4.496 ( 3.107 3.107 0.000) 4.393 4.531 ( -0.327 -0.327 0.000) 0.463 8.485 ( 12.785 12.785 0.000) 18.081 8.725 ( -8.349 -8.349 0.000) 11.807 9.170 ( -5.056 -5.056 0.000) 7.151 9.277 ( -12.633 -12.633 0.000) 17.866 13.279 ( 1.362 1.362 0.000) 1.927 13.287 ( 0.525 0.525 0.000) 0.743 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 0.211 ( 0.000 0.000 8.492) 8.492 0.211 ( -0.000 -0.000 8.492) 8.492 0.302 ( -0.000 0.000 12.410) 12.410 1.653 ( 0.000 0.000 -1.132) 1.132 1.653 ( 0.000 0.000 -1.132) 1.132 1.782 ( 0.000 0.000 0.900) 0.900 1.782 ( 0.000 0.000 0.900) 0.900 2.134 ( 0.000 0.000 -0.273) 0.273 2.134 ( 0.000 0.000 -0.273) 0.273 2.436 ( -0.000 -0.000 -4.076) 4.076 3.140 ( 0.000 0.000 1.947) 1.947 4.608 ( 0.000 0.000 -0.010) 0.010 8.175 ( 0.000 0.000 0.555) 0.555 8.175 ( 0.000 0.000 0.555) 0.555 10.958 ( 0.000 0.000 -0.236) 0.236 12.278 ( 0.000 0.000 -0.070) 0.070 12.278 ( 0.000 0.000 -0.070) 0.070 14.641 ( 0.000 0.000 0.645) 0.645 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 6.958 0.000 7.807) 10.458 0.494 ( 20.281 0.000 3.511) 20.583 0.682 ( 30.268 0.000 2.513) 30.373 1.665 ( 1.221 0.000 -0.974) 1.562 1.788 ( 0.562 0.000 0.726) 0.918 1.817 ( 7.649 0.000 -2.174) 7.952 2.130 ( -0.436 0.000 -0.233) 0.494 2.244 ( 8.683 0.000 0.050) 8.683 2.348 ( 7.544 0.000 -9.209) 11.904 2.443 ( 13.760 0.000 -12.144) 18.353 3.134 ( 2.973 0.000 7.088) 7.686 4.503 ( -7.849 0.000 -1.633) 8.017 8.287 ( 11.371 0.000 0.474) 11.381 10.121 ( 92.045 0.000 -63.554) 111.854 10.954 ( 1.208 0.000 -1.332) 1.798 12.242 ( -3.732 0.000 -0.055) 3.732 12.293 ( 0.460 0.000 0.156) 0.486 13.913 ( -49.924 0.000 21.906) 54.518 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 14.779 0.000 1.752) 14.883 0.882 ( 19.135 0.000 1.797) 19.219 1.245 ( 26.505 0.000 -0.059) 26.505 1.698 ( 2.097 0.000 -0.564) 2.172 1.803 ( 1.038 0.000 0.256) 1.069 1.996 ( 10.090 0.000 -0.939) 10.133 2.117 ( -0.880 0.000 -0.127) 0.889 2.315 ( -1.405 0.000 -0.727) 1.582 2.356 ( 1.474 0.000 0.748) 1.653 2.753 ( 13.298 0.000 -12.152) 18.014 3.299 ( 13.874 0.000 8.309) 16.171 4.325 ( -10.028 0.000 -1.415) 10.128 8.600 ( 20.467 0.000 0.273) 20.469 10.783 ( -1.420 0.000 -4.679) 4.890 11.318 ( 25.014 0.000 -24.900) 35.295 12.135 ( -7.329 0.000 -0.021) 7.329 12.205 ( -13.276 0.000 2.752) 13.559 13.130 ( -28.074 0.000 10.236) 29.882 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.876 ( 17.289 0.000 -0.546) 17.298 1.222 ( 15.916 0.000 1.128) 15.956 1.651 ( 14.257 0.000 -2.199) 14.426 1.743 ( 2.439 0.000 -0.106) 2.442 1.826 ( 1.320 0.000 -0.327) 1.360 2.095 ( -1.360 0.000 0.009) 1.360 2.184 ( 9.060 0.000 -1.133) 9.131 2.324 ( -2.024 0.000 2.465) 3.189 2.352 ( 3.896 0.000 1.538) 4.189 2.949 ( 6.759 0.000 -9.216) 11.429 3.628 ( 18.625 0.000 6.957) 19.882 4.149 ( -6.914 0.000 -0.299) 6.921 9.055 ( 25.966 0.000 0.046) 25.966 10.696 ( -5.935 0.000 -0.095) 5.936 11.537 ( -3.580 0.000 -6.960) 7.827 11.766 ( -24.239 0.000 0.746) 24.251 11.960 ( -10.747 0.000 0.010) 10.747 12.818 ( -8.722 0.000 0.528) 8.738 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 16.955 0.000 -0.877) 16.977 1.495 ( 12.350 0.000 0.785) 12.375 1.790 ( 2.317 0.000 0.107) 2.320 1.808 ( 3.663 0.000 -2.325) 4.338 1.852 ( 1.217 0.000 -0.723) 1.415 2.064 ( -1.944 0.000 0.135) 1.948 2.247 ( -2.880 0.000 -0.781) 2.984 2.362 ( 7.295 0.000 1.475) 7.442 2.469 ( 5.894 0.000 2.381) 6.357 2.988 ( -3.515 0.000 -5.835) 6.812 3.970 ( 15.749 0.000 4.897) 16.493 4.112 ( 3.806 0.000 -0.064) 3.807 9.580 ( 27.814 0.000 -0.121) 27.814 10.574 ( -6.330 0.000 0.440) 6.345 11.099 ( -27.627 0.000 -0.175) 27.628 11.592 ( -3.528 0.000 -2.336) 4.231 11.720 ( -14.067 0.000 0.012) 14.067 12.647 ( -10.686 0.000 -0.802) 10.717 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 14.212 0.000 -0.302) 14.215 1.701 ( 8.938 0.000 0.605) 8.959 1.831 ( 1.977 0.000 -0.050) 1.977 1.843 ( 0.510 0.000 -0.918) 1.050 1.870 ( 0.584 0.000 -0.758) 0.957 2.019 ( -2.775 0.000 0.226) 2.784 2.216 ( 0.503 0.000 -1.060) 1.173 2.480 ( 4.658 0.000 0.292) 4.668 2.542 ( 1.340 0.000 0.961) 1.649 2.830 ( -11.281 0.000 -2.369) 11.528 4.218 ( 10.220 0.000 1.660) 10.354 4.261 ( 9.030 0.000 1.335) 9.128 10.113 ( 26.857 0.000 -0.189) 26.857 10.458 ( -5.476 0.000 -0.119) 5.478 10.650 ( -17.914 0.000 -1.653) 17.990 11.416 ( -17.430 0.000 -0.029) 17.430 11.573 ( 2.843 0.000 -0.067) 2.844 12.383 ( -16.395 0.000 -0.600) 16.406 ======================= Grid point 175 (35/84) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( 7.993 0.000 0.482) 8.007 1.830 ( -2.230 0.000 0.273) 2.247 1.837 ( 4.420 0.000 0.353) 4.434 1.868 ( 0.979 0.000 -0.430) 1.070 1.875 ( 1.582 0.000 -0.305) 1.611 1.954 ( -4.009 0.000 0.250) 4.017 2.291 ( 7.497 0.000 -2.533) 7.913 2.469 ( -8.113 0.000 -3.071) 8.675 2.568 ( 2.975 0.000 1.138) 3.185 2.640 ( -5.905 0.000 1.367) 6.061 4.367 ( 4.635 0.000 0.943) 4.730 4.384 ( 2.950 0.000 1.302) 3.224 10.380 ( -1.915 0.000 -1.074) 2.195 10.416 ( -6.455 0.000 -1.782) 6.697 10.608 ( 24.226 0.000 -0.169) 24.226 11.045 ( -20.886 0.000 -0.100) 20.887 11.727 ( 12.874 0.000 0.360) 12.879 12.039 ( -18.194 0.000 -0.055) 18.194 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 6.561 6.561 4.917) 10.501 0.443 ( 9.090 9.090 2.709) 13.137 1.032 ( 23.086 23.086 1.459) 32.681 1.700 ( 2.488 2.488 -1.614) 3.870 1.846 ( 3.217 3.217 1.283) 4.728 1.853 ( 5.031 5.031 -0.815) 7.161 2.160 ( 0.636 0.636 0.101) 0.905 2.340 ( -2.567 -2.567 -2.953) 4.680 2.342 ( 10.081 10.081 0.259) 14.258 2.579 ( 11.770 11.770 -14.994) 22.402 3.147 ( 2.358 2.358 7.172) 7.909 4.440 ( -6.055 -6.055 -1.688) 8.728 8.076 ( -4.705 -4.705 0.993) 6.728 10.924 ( -1.961 -1.961 0.009) 2.773 10.959 ( 51.127 51.127 -49.558) 87.658 12.169 ( -5.891 -5.891 -0.297) 8.337 12.322 ( 0.087 0.087 0.957) 0.965 13.549 ( -29.566 -29.566 18.909) 45.889 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 14.293 5.379 0.701) 15.287 0.769 ( 20.318 -4.241 0.961) 20.778 1.460 ( 19.815 16.019 -0.226) 25.481 1.751 ( 2.882 4.481 -1.662) 5.581 1.878 ( 1.313 6.819 1.491) 7.103 2.009 ( 9.108 1.256 -0.239) 9.198 2.152 ( -0.921 1.685 0.384) 1.958 2.290 ( -1.344 -2.413 -0.525) 2.811 2.491 ( 2.733 14.554 0.691) 14.825 2.819 ( 12.143 5.717 -11.132) 17.438 3.273 ( 11.577 -2.388 7.389) 13.940 4.293 ( -8.462 -3.115 -1.023) 9.075 8.202 ( 15.266 -27.466 0.823) 31.435 10.846 ( -5.098 0.328 -0.092) 5.110 11.647 ( 18.955 26.063 -20.958) 38.443 12.020 ( -9.583 -9.195 -0.430) 13.288 12.196 ( -15.175 -3.590 2.534) 15.798 13.056 ( -16.702 -5.409 6.524) 18.729 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 16.989 4.306 -0.894) 17.549 1.151 ( 18.409 -4.374 0.480) 18.928 1.741 ( 8.268 7.951 -1.345) 11.549 1.817 ( 4.013 5.955 -2.029) 7.463 1.899 ( 0.790 6.940 0.769) 7.027 2.122 ( -0.929 1.095 -0.485) 1.516 2.192 ( 8.550 1.090 0.510) 8.634 2.327 ( 5.137 -1.441 2.399) 5.850 2.468 ( -3.600 14.056 1.392) 14.576 2.988 ( 4.587 3.502 -8.580) 10.341 3.580 ( 18.438 -4.983 6.325) 20.120 4.151 ( -4.982 0.462 -0.199) 5.008 8.592 ( 23.757 -36.667 0.560) 43.694 10.734 ( -6.268 -0.092 0.368) 6.279 11.576 ( -25.924 -6.418 1.313) 26.738 11.819 ( -12.699 -12.329 -0.512) 17.707 11.956 ( -2.273 22.917 -6.667) 23.975 12.883 ( -4.962 5.856 0.489) 7.691 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 16.696 3.559 -0.961) 17.098 1.466 ( 14.051 -1.836 0.458) 14.178 1.830 ( 2.821 5.154 -0.230) 5.880 1.881 ( 2.120 5.309 -2.040) 6.070 1.907 ( 0.174 5.211 -0.404) 5.229 2.095 ( -1.377 2.218 -0.135) 2.614 2.347 ( 1.415 7.018 -2.386) 7.546 2.367 ( 1.845 3.223 3.850) 5.350 2.473 ( 5.618 1.047 2.233) 6.135 2.981 ( -5.401 -0.754 -5.323) 7.621 3.926 ( 16.458 -4.290 4.407) 17.570 4.141 ( 4.150 3.072 -0.121) 5.164 9.083 ( 26.423 -39.774 0.416) 47.752 10.610 ( -6.397 -0.691 0.346) 6.444 11.029 ( -26.971 -7.315 -0.150) 27.946 11.529 ( -16.985 -17.273 -0.327) 24.227 11.918 ( -1.998 27.424 -2.559) 27.616 12.769 ( -7.860 10.339 -0.282) 12.991 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 13.798 2.789 -0.293) 14.080 1.692 ( 9.170 -0.191 0.483) 9.184 1.874 ( 1.779 4.631 0.034) 4.961 1.907 ( 0.862 5.095 -0.876) 5.241 1.913 ( 0.489 4.397 -0.609) 4.466 2.069 ( -1.569 4.352 -0.155) 4.629 2.282 ( -2.004 6.836 -0.180) 7.126 2.478 ( 4.741 -0.099 0.000) 4.742 2.554 ( 2.091 1.059 1.078) 2.580 2.804 ( -11.598 -2.421 -2.424) 12.094 4.196 ( 11.255 -2.692 2.595) 11.860 4.271 ( 7.549 1.704 0.162) 7.741 9.596 ( 26.197 -39.266 0.186) 47.203 10.497 ( -4.800 -1.618 -0.069) 5.066 10.589 ( -18.014 -6.551 -1.537) 19.230 11.164 ( -20.610 -21.520 -0.210) 29.798 11.920 ( 3.189 27.932 -0.584) 28.120 12.568 ( -12.670 15.060 -0.207) 19.682 ======================= Grid point 188 (41/84) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 7.041 1.607 0.496) 7.239 1.804 ( 1.697 -0.046 0.482) 1.765 1.900 ( 0.910 4.500 -0.084) 4.592 1.912 ( -0.300 4.137 -0.510) 4.179 1.944 ( 3.235 6.420 0.123) 7.190 2.019 ( -3.681 6.317 0.149) 7.313 2.320 ( 6.388 2.683 -1.954) 7.199 2.489 ( -7.746 1.639 -2.944) 8.447 2.568 ( 1.919 0.313 0.684) 2.061 2.619 ( -4.442 -1.943 1.380) 5.041 4.354 ( 4.814 -1.501 1.406) 5.235 4.376 ( 2.491 -0.316 0.726) 2.614 10.066 ( 20.421 -31.613 -0.594) 37.640 10.327 ( -10.141 -10.783 -1.714) 14.901 10.470 ( 4.520 -6.391 -0.261) 7.832 10.749 ( -21.165 -22.239 0.020) 30.701 12.055 ( 10.485 25.525 -0.036) 27.595 12.301 ( -14.148 20.598 -0.034) 24.989 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 12.172 12.172 -0.786) 17.232 0.841 ( 11.353 11.353 0.189) 16.056 1.757 ( 13.224 13.224 -1.708) 18.780 1.844 ( 4.800 4.800 -2.513) 7.239 2.014 ( 5.109 5.109 2.161) 7.542 2.050 ( 4.127 4.127 0.666) 5.875 2.168 ( 0.677 0.677 1.474) 1.757 2.242 ( -1.625 -1.625 0.189) 2.306 2.836 ( 14.471 14.471 0.811) 20.481 2.917 ( 5.853 5.853 -7.486) 11.161 3.241 ( 1.012 1.012 4.876) 5.082 4.222 ( -3.544 -3.544 -0.403) 5.028 7.865 ( -5.439 -5.439 1.695) 7.877 10.788 ( -5.202 -5.202 0.258) 7.361 11.791 ( -16.603 -16.603 1.970) 23.563 11.799 ( -13.485 -13.485 -0.658) 19.082 12.252 ( 12.427 12.427 -10.292) 20.367 12.999 ( -0.289 -0.289 1.855) 1.900 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 15.329 9.658 -1.315) 18.166 1.138 ( 17.459 3.954 0.033) 17.901 1.911 ( 3.724 8.513 -1.838) 9.472 1.941 ( 4.060 6.043 -3.042) 7.890 2.046 ( -0.543 7.605 1.562) 7.782 2.126 ( 1.225 0.087 -1.177) 1.701 2.228 ( 6.370 2.506 2.939) 7.450 2.291 ( 7.116 -1.723 2.194) 7.643 2.821 ( -6.945 19.268 0.978) 20.504 3.057 ( -0.538 3.582 -5.800) 6.839 3.444 ( 19.085 -8.469 4.435) 21.346 4.182 ( 0.004 3.017 -0.164) 3.022 7.962 ( 13.744 -24.392 1.502) 28.038 10.668 ( -6.936 -5.957 0.240) 9.146 11.327 ( -27.008 -17.841 1.656) 32.411 11.506 ( -17.239 -18.461 -0.652) 25.267 12.417 ( 3.779 20.043 -5.682) 21.173 13.008 ( 0.076 6.246 0.627) 6.277 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 15.309 7.473 -1.045) 17.068 1.465 ( 15.431 2.226 0.261) 15.592 1.962 ( 1.652 7.364 -0.787) 7.588 1.984 ( 1.381 4.485 -1.980) 5.093 2.030 ( -0.428 7.659 0.645) 7.698 2.138 ( 0.691 2.490 -0.619) 2.658 2.362 ( 6.461 0.266 1.552) 6.650 2.442 ( 6.849 -0.195 1.897) 7.109 2.659 ( -8.781 15.079 0.941) 17.475 2.956 ( -8.659 -1.749 -3.888) 9.652 3.821 ( 18.286 -5.711 2.939) 19.381 4.230 ( 4.533 5.932 -0.133) 7.467 8.333 ( 23.333 -34.189 1.024) 41.405 10.530 ( -7.094 -6.750 0.134) 9.793 10.817 ( -24.827 -14.433 -0.173) 28.718 11.136 ( -20.811 -22.074 -0.528) 30.342 12.436 ( -0.413 23.338 -2.554) 23.481 12.974 ( -3.867 9.809 0.418) 10.552 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.624 ( 12.305 5.433 -0.311) 13.455 1.712 ( 9.742 2.448 0.513) 10.058 1.984 ( 1.182 5.668 -0.217) 5.794 2.011 ( 0.979 6.020 -1.073) 6.193 2.038 ( 1.499 7.799 0.274) 7.946 2.160 ( 1.555 4.841 -0.555) 5.115 2.429 ( -3.161 4.441 2.732) 6.098 2.501 ( 1.460 4.274 -1.731) 4.837 2.573 ( 1.615 1.284 0.956) 2.274 2.754 ( -11.449 -2.094 -2.483) 11.901 4.127 ( 13.005 -3.784 1.993) 13.690 4.328 ( 4.706 3.980 0.089) 6.164 8.832 ( 27.819 -36.950 0.469) 46.254 10.378 ( -21.218 -15.807 -1.172) 26.484 10.404 ( -5.577 -7.275 -0.050) 9.167 10.722 ( -20.671 -21.903 -0.164) 30.117 12.445 ( 2.144 24.161 -1.167) 24.284 12.858 ( -7.828 13.702 0.273) 15.783 ======================= Grid point 201 (46/84) ======================= q-point: ( 0.46 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 5.399 3.496 0.464) 6.449 1.829 ( 2.284 2.511 0.624) 3.451 2.010 ( 1.087 6.389 -0.244) 6.486 2.019 ( 0.009 6.609 -0.571) 6.633 2.094 ( 4.270 8.681 0.391) 9.682 2.172 ( -2.016 8.705 -0.136) 8.936 2.373 ( 1.989 2.234 -0.022) 2.991 2.501 ( -7.372 -1.093 -1.452) 7.593 2.584 ( -0.434 0.059 -0.230) 0.495 2.597 ( -0.456 1.662 -0.337) 1.756 4.317 ( 6.581 -1.822 1.217) 6.936 4.380 ( 0.035 0.749 0.562) 0.937 9.390 ( 29.251 -34.925 -0.229) 45.557 9.933 ( -25.961 -27.434 -1.025) 37.784 10.337 ( -0.621 -8.186 -0.194) 8.212 10.415 ( -9.682 -12.856 -0.103) 16.095 12.532 ( 6.683 22.103 -0.462) 23.096 12.689 ( -9.061 18.133 -0.010) 20.271 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 12.687 12.687 -1.343) 17.992 1.300 ( 11.945 11.945 0.026) 16.893 2.012 ( 1.542 1.542 -2.311) 3.177 2.052 ( 5.622 5.622 -2.238) 8.259 2.115 ( 0.947 0.947 -0.898) 1.613 2.211 ( 4.816 4.816 2.162) 7.146 2.257 ( 2.491 2.491 2.927) 4.580 2.317 ( 4.938 4.938 1.405) 7.123 2.973 ( -3.002 -3.002 -3.778) 5.683 3.152 ( -5.211 -5.211 3.355) 8.097 3.400 ( 14.109 14.109 0.501) 19.960 4.263 ( 4.860 4.860 -0.189) 6.876 7.706 ( -2.250 -2.250 1.573) 3.550 10.529 ( -7.935 -7.935 0.053) 11.222 10.927 ( -22.332 -22.332 0.675) 31.590 11.123 ( -21.146 -21.146 -0.663) 29.913 12.689 ( 8.559 8.559 -3.634) 12.638 13.104 ( 3.330 3.330 0.828) 4.781 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 12.782 9.868 -0.981) 16.177 1.558 ( 13.635 7.301 0.217) 15.468 2.029 ( 0.956 1.455 -0.824) 1.926 2.110 ( 1.449 6.373 -1.437) 6.692 2.159 ( 2.582 4.753 0.186) 5.412 2.227 ( 0.549 7.348 0.502) 7.385 2.368 ( 5.704 0.201 2.131) 6.092 2.436 ( 6.173 0.073 0.687) 6.211 2.850 ( -8.656 0.628 -2.049) 8.917 2.946 ( -12.001 2.203 0.890) 12.234 3.761 ( 18.690 1.340 0.877) 18.759 4.354 ( 4.270 6.386 0.047) 7.682 7.839 ( 14.786 -15.947 1.035) 21.772 10.373 ( -7.916 -9.023 -0.042) 12.003 10.492 ( -22.844 -18.200 -0.004) 29.207 10.696 ( -22.153 -23.572 -0.406) 32.351 12.785 ( 2.575 12.970 -2.361) 13.433 13.129 ( -0.784 5.967 0.826) 6.074 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 9.882 7.076 -0.332) 12.159 1.787 ( 9.151 5.190 0.482) 10.531 2.065 ( 2.880 2.834 -0.121) 4.042 2.137 ( 1.332 6.469 -1.152) 6.704 2.196 ( 1.959 8.028 0.906) 8.313 2.257 ( 2.467 5.276 -0.025) 5.824 2.458 ( 2.878 0.822 1.171) 3.214 2.519 ( 1.675 -1.641 0.706) 2.449 2.667 ( -8.964 4.638 -0.979) 10.140 2.738 ( -8.857 0.387 -1.368) 8.970 4.081 ( 14.119 -0.165 0.812) 14.144 4.416 ( 1.748 4.760 0.328) 5.082 8.236 ( 25.337 -23.590 0.416) 34.621 10.002 ( -28.520 -20.931 -0.499) 35.380 10.233 ( -6.299 -10.162 -0.010) 11.956 10.335 ( -13.851 -19.451 0.085) 23.878 12.825 ( 2.233 15.143 -1.532) 15.384 13.078 ( -4.151 8.917 0.516) 9.849 ======================= Grid point 214 (50/84) ======================= q-point: ( 0.46 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.883 ( 3.889 4.918 0.392) 6.282 1.897 ( 2.361 4.395 0.649) 5.031 2.126 ( 2.589 5.060 -0.336) 5.694 2.152 ( -0.141 6.634 -0.788) 6.682 2.263 ( 5.267 8.324 0.740) 9.878 2.324 ( 3.767 5.843 -0.282) 6.958 2.414 ( -5.582 3.297 1.574) 6.671 2.467 ( -6.177 -1.142 0.204) 6.284 2.598 ( 1.218 0.842 -1.525) 2.125 2.633 ( -2.346 1.314 -1.439) 3.050 4.300 ( 8.471 0.403 0.670) 8.507 4.408 ( -2.788 2.227 0.521) 3.606 8.788 ( 31.057 -26.039 -0.092) 40.529 9.407 ( -32.180 -24.909 -0.431) 40.697 10.145 ( -2.334 -11.711 0.099) 11.942 10.161 ( -4.493 -14.443 0.180) 15.127 12.887 ( 4.214 14.584 -0.789) 15.201 12.982 ( -5.354 12.093 -0.067) 13.225 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 9.958 9.958 -0.721) 14.101 1.730 ( 9.836 9.836 0.199) 13.912 2.054 ( 1.576 1.576 0.108) 2.232 2.194 ( 3.030 3.030 -0.656) 4.335 2.256 ( 4.739 4.739 -0.379) 6.712 2.356 ( 2.432 2.432 2.075) 4.018 2.378 ( 3.877 3.877 0.651) 5.522 2.458 ( 2.171 2.171 -0.259) 3.081 2.789 ( -4.678 -4.678 -2.374) 7.029 2.907 ( -6.883 -6.883 1.650) 9.873 3.898 ( 11.388 11.388 -0.132) 16.105 4.457 ( 3.952 3.952 0.334) 5.599 7.722 ( 3.469 3.469 0.619) 4.945 10.149 ( -17.844 -17.844 0.494) 25.239 10.193 ( -9.412 -9.412 -0.047) 13.311 10.217 ( -24.703 -24.703 -0.323) 34.937 12.961 ( 5.960 5.960 -2.091) 8.685 13.203 ( 1.784 1.784 0.837) 2.658 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.38 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 7.213 7.310 -0.200) 10.272 1.905 ( 7.275 6.691 0.268) 9.888 2.105 ( 3.854 1.657 0.460) 4.220 2.245 ( 2.157 4.463 -0.790) 5.019 2.329 ( 3.172 5.603 0.737) 6.480 2.365 ( 0.656 5.563 1.006) 5.691 2.479 ( 4.544 1.318 0.105) 4.732 2.497 ( 1.182 -0.129 -0.150) 1.199 2.691 ( -5.617 -0.851 -1.624) 5.908 2.741 ( -8.256 -1.346 0.284) 8.370 4.135 ( 12.015 5.550 -0.109) 13.236 4.499 ( 0.191 3.488 0.474) 3.525 7.947 ( 18.871 -6.068 0.211) 19.823 9.632 ( -30.970 -16.655 0.023) 35.164 9.934 ( -8.627 -22.088 0.599) 23.720 10.019 ( -8.292 -11.780 0.162) 14.406 13.044 ( 3.279 8.055 -1.657) 8.853 13.204 ( -1.361 4.286 0.447) 4.519 ======================= Grid point 227 (53/84) ======================= q-point: ( 0.46 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( 2.657 5.387 0.372) 6.018 1.993 ( 1.885 5.235 0.533) 5.589 2.194 ( 4.637 2.098 -0.191) 5.093 2.257 ( -1.428 3.973 -0.962) 4.331 2.394 ( 3.336 3.951 0.938) 5.255 2.401 ( 3.329 4.657 1.367) 5.886 2.478 ( -2.191 2.863 -0.117) 3.607 2.517 ( -4.144 5.261 0.806) 6.745 2.597 ( 0.659 -0.925 -1.540) 1.913 2.645 ( -3.026 0.099 -1.383) 3.329 4.337 ( 8.598 3.311 0.125) 9.215 4.461 ( -4.149 2.993 0.371) 5.129 8.415 ( 28.587 -12.074 0.024) 31.032 9.013 ( -32.323 -15.268 -0.000) 35.747 9.843 ( -0.929 -18.406 0.701) 18.443 9.886 ( -4.992 -14.890 0.482) 15.712 13.103 ( 3.001 8.157 -1.004) 8.749 13.161 ( -2.843 6.626 -0.233) 7.214 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.38 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 5.107 5.107 0.113) 7.223 2.026 ( 5.210 5.210 -0.059) 7.368 2.145 ( 2.873 2.873 0.890) 4.159 2.311 ( 2.236 2.236 -0.754) 3.251 2.418 ( 3.731 3.731 0.877) 5.349 2.441 ( 1.699 1.699 1.049) 2.621 2.514 ( 3.036 3.036 -0.576) 4.333 2.517 ( 1.557 1.557 -0.409) 2.240 2.653 ( -2.965 -2.965 -0.525) 4.226 2.694 ( -2.690 -2.690 -0.248) 3.812 4.272 ( 7.907 7.907 -0.387) 11.189 4.539 ( 0.475 0.475 0.405) 0.785 7.996 ( 10.618 10.618 0.095) 15.017 9.311 ( -20.731 -20.731 -0.090) 29.318 9.550 ( -12.871 -12.871 1.400) 18.256 9.787 ( -11.788 -11.788 0.492) 16.679 13.157 ( 4.091 4.091 -1.499) 5.976 13.252 ( 0.919 0.919 0.080) 1.302 ======================= Grid point 240 (55/84) ======================= q-point: ( 0.46 0.38 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 1.841 4.065 0.296) 4.473 2.087 ( 1.131 4.227 0.124) 4.378 2.221 ( 4.690 1.048 0.203) 4.810 2.305 ( -3.133 0.847 -0.881) 3.363 2.465 ( 1.817 3.488 1.057) 4.072 2.478 ( 1.441 3.296 1.206) 3.794 2.543 ( 1.542 3.020 -0.286) 3.402 2.582 ( 2.190 0.061 -0.937) 2.383 2.594 ( -1.760 2.352 0.315) 2.955 2.644 ( -2.674 -0.154 -0.731) 2.776 4.416 ( 6.524 4.436 -0.214) 7.892 4.513 ( -3.245 2.011 0.129) 3.820 8.326 ( 22.496 2.563 0.129) 22.642 8.819 ( -27.234 -5.401 0.139) 27.765 9.468 ( 2.022 -19.313 1.265) 19.460 9.581 ( -8.938 -16.119 0.907) 18.453 13.217 ( 2.282 3.932 -1.069) 4.671 13.249 ( -1.050 2.767 -0.483) 2.999 ======================= Grid point 253 (56/84) ======================= q-point: ( 0.46 0.46 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.136 ( 1.768 1.768 -0.150) 2.504 2.144 ( 1.253 1.253 -0.583) 1.866 2.245 ( 1.765 1.765 0.537) 2.553 2.288 ( -2.171 -2.171 -0.283) 3.083 2.523 ( 2.324 2.324 0.935) 3.418 2.532 ( 1.730 1.730 0.720) 2.551 2.586 ( 1.494 1.494 -0.052) 2.113 2.599 ( 1.201 1.201 -0.492) 1.769 2.610 ( -0.152 -0.152 0.011) 0.215 2.634 ( -1.138 -1.138 0.050) 1.611 4.493 ( 3.148 3.148 -0.274) 4.460 4.529 ( -0.469 -0.469 -0.122) 0.675 8.486 ( 12.669 12.669 0.095) 17.916 8.723 ( -8.379 -8.379 -0.146) 11.851 9.193 ( -5.017 -5.017 1.798) 7.320 9.294 ( -12.297 -12.297 1.380) 17.446 13.267 ( 1.470 1.470 -0.974) 2.295 13.278 ( 0.359 0.359 -0.756) 0.910 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 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| 0.342 ( 0.000 0.000 3.291) 3.291 0.342 ( 0.000 0.000 3.291) 3.291 0.499 ( 0.000 0.000 5.081) 5.081 1.632 ( 0.000 0.000 -0.593) 0.593 1.632 ( -0.000 -0.000 -0.593) 0.593 1.798 ( -0.000 -0.000 0.441) 0.441 1.798 ( 0.000 0.000 0.441) 0.441 2.128 ( 0.000 0.000 -0.175) 0.175 2.128 ( 0.000 0.000 -0.175) 0.175 2.354 ( -0.000 0.000 -2.472) 2.472 3.176 ( 0.000 0.000 1.021) 1.021 4.607 ( -0.000 0.000 -0.005) 0.005 8.186 ( 0.000 0.000 0.343) 0.343 8.186 ( -0.000 -0.000 0.343) 0.343 10.954 ( -0.000 0.000 -0.146) 0.146 12.277 ( 0.000 -0.000 -0.043) 0.043 12.277 ( 0.000 0.000 -0.043) 0.043 14.654 ( 0.000 0.000 0.398) 0.398 ======================= Grid point 339 (58/84) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 1.227 0.000 4.423) 4.590 0.561 ( 17.662 0.000 1.949) 17.769 0.726 ( 27.277 0.000 1.026) 27.296 1.647 ( 1.492 0.000 -0.521) 1.581 1.760 ( 10.207 0.000 -2.120) 10.425 1.801 ( 0.253 0.000 0.358) 0.438 2.125 ( -0.351 0.000 -0.148) 0.382 2.156 ( 23.281 0.000 -4.187) 23.655 2.249 ( 9.546 0.000 0.219) 9.548 2.332 ( -1.122 0.000 -2.389) 2.639 3.225 ( 5.812 0.000 1.913) 6.119 4.480 ( -9.477 0.000 -0.496) 9.490 8.297 ( 11.210 0.000 0.293) 11.213 9.351 ( 87.446 0.000 -14.156) 88.585 10.944 ( -0.619 0.000 -0.129) 0.633 12.241 ( -3.703 0.000 -0.034) 3.703 12.293 ( 0.865 0.000 -0.023) 0.865 14.148 ( -44.445 0.000 3.925) 44.618 ======================= Grid point 340 (59/84) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 10.508 0.000 1.285) 10.586 0.918 ( 18.175 0.000 1.091) 18.208 1.241 ( 24.217 0.000 -0.220) 24.218 1.687 ( 2.552 0.000 -0.324) 2.572 1.808 ( 0.487 0.000 0.120) 0.502 1.977 ( 11.209 0.000 -0.559) 11.223 2.114 ( -0.744 0.000 -0.079) 0.748 2.299 ( 1.019 0.000 -0.547) 1.156 2.383 ( 3.340 0.000 1.548) 3.682 2.544 ( 14.729 0.000 -6.158) 15.965 3.424 ( 14.528 0.000 3.017) 14.838 4.298 ( -9.141 0.000 -0.801) 9.176 8.605 ( 20.227 0.000 0.169) 20.227 10.607 ( 27.928 0.000 -7.518) 28.922 11.025 ( 17.741 0.000 -4.001) 18.186 12.135 ( -7.290 0.000 -0.013) 7.290 12.232 ( -10.954 0.000 0.425) 10.963 13.275 ( -38.319 0.000 3.144) 38.448 ======================= Grid point 341 (60/84) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 16.087 0.000 -0.364) 16.092 1.245 ( 15.447 0.000 0.705) 15.463 1.608 ( 12.949 0.000 -1.319) 13.016 1.741 ( 2.889 0.000 -0.043) 2.889 1.819 ( 0.702 0.000 -0.241) 0.742 2.095 ( -1.217 0.000 0.007) 1.217 2.161 ( 7.059 0.000 -0.615) 7.085 2.375 ( 6.620 0.000 0.539) 6.642 2.394 ( -0.534 0.000 2.896) 2.945 2.773 ( 8.961 0.000 -5.564) 10.548 3.746 ( 17.500 0.000 3.094) 17.772 4.143 ( -6.050 0.000 -0.221) 6.054 9.056 ( 25.749 0.000 0.029) 25.749 10.693 ( -4.198 0.000 -0.115) 4.200 11.422 ( 12.015 0.000 -2.959) 12.374 11.767 ( -33.306 0.000 -0.274) 33.308 11.960 ( -10.726 0.000 0.006) 10.726 12.823 ( -11.722 0.000 0.011) 11.722 ======================= Grid point 342 (61/84) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 17.224 0.000 -0.601) 17.234 1.511 ( 12.105 0.000 0.507) 12.116 1.765 ( 4.699 0.000 -1.213) 4.853 1.794 ( 2.458 0.000 0.250) 2.470 1.835 ( 0.859 0.000 -0.652) 1.078 2.066 ( -1.830 0.000 0.083) 1.832 2.215 ( -1.033 0.000 -1.178) 1.567 2.426 ( 4.024 0.000 2.745) 4.871 2.505 ( 5.237 0.000 0.819) 5.301 2.868 ( 0.060 0.000 -3.850) 3.851 4.062 ( 14.132 0.000 2.743) 14.396 4.109 ( 3.690 0.000 -0.214) 3.696 9.578 ( 27.689 0.000 -0.075) 27.689 10.583 ( -6.476 0.000 0.283) 6.482 11.100 ( -30.539 0.000 0.177) 30.539 11.541 ( 0.807 0.000 -1.686) 1.870 11.720 ( -14.087 0.000 0.007) 14.087 12.630 ( -10.798 0.000 -0.519) 10.811 ======================= Grid point 343 (62/84) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 15.159 0.000 -0.177) 15.160 1.714 ( 8.870 0.000 0.433) 8.880 1.825 ( 1.830 0.000 -0.556) 1.912 1.833 ( 1.587 0.000 0.293) 1.613 1.851 ( 0.746 0.000 -0.845) 1.127 2.023 ( -2.711 0.000 0.134) 2.715 2.189 ( -0.266 0.000 -0.953) 0.989 2.507 ( 3.263 0.000 1.761) 3.708 2.547 ( -0.836 0.000 -0.544) 0.998 2.781 ( -7.497 0.000 -1.549) 7.655 4.238 ( 8.929 0.000 0.344) 8.935 4.300 ( 9.142 0.000 1.409) 9.250 10.109 ( 26.836 0.000 -0.117) 26.837 10.456 ( -6.393 0.000 -0.073) 6.393 10.616 ( -18.735 0.000 -1.027) 18.763 11.415 ( -17.493 0.000 -0.018) 17.493 11.572 ( 4.076 0.000 -0.049) 4.077 12.371 ( -15.920 0.000 -0.362) 15.924 ======================= Grid point 344 (63/84) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 8.440 0.000 0.372) 8.449 1.834 ( -1.289 0.000 0.104) 1.293 1.848 ( 2.691 0.000 0.572) 2.751 1.859 ( 0.121 0.000 -0.399) 0.417 1.866 ( 4.144 0.000 -0.395) 4.163 1.958 ( -4.069 0.000 0.140) 4.071 2.242 ( 6.377 0.000 -1.452) 6.540 2.417 ( -9.856 0.000 -1.360) 9.949 2.588 ( 3.417 0.000 0.530) 3.458 2.659 ( -4.405 0.000 0.378) 4.422 4.384 ( 5.022 0.000 0.481) 5.045 4.412 ( 2.243 0.000 0.883) 2.411 10.358 ( -2.890 0.000 -0.667) 2.966 10.380 ( -6.039 0.000 -1.115) 6.141 10.605 ( 24.281 0.000 -0.105) 24.281 11.043 ( -20.967 0.000 -0.062) 20.967 11.734 ( 12.732 0.000 0.224) 12.734 12.038 ( -17.603 0.000 -0.027) 17.603 ======================= Grid point 352 (64/84) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 2.114 2.114 2.976) 4.218 0.494 ( 6.975 6.975 1.479) 9.974 1.059 ( 21.583 21.583 0.729) 30.532 1.673 ( 2.150 2.150 -0.732) 3.128 1.833 ( 7.231 7.231 -0.769) 10.256 1.867 ( 3.501 3.501 0.532) 4.980 2.165 ( 1.059 1.059 0.283) 1.525 2.272 ( 3.452 3.452 -2.521) 5.494 2.348 ( 10.506 10.506 0.162) 14.859 2.356 ( 9.222 9.222 -4.945) 13.948 3.245 ( 2.868 2.868 2.170) 4.600 4.412 ( -6.183 -6.183 -0.715) 8.773 8.096 ( -4.310 -4.310 0.612) 6.126 10.262 ( 64.208 64.208 -15.147) 92.059 10.924 ( -1.759 -1.759 0.006) 2.488 12.163 ( -6.095 -6.095 -0.184) 8.622 12.332 ( 0.992 0.992 0.212) 1.418 13.780 ( -32.945 -32.945 4.350) 46.793 ======================= Grid point 353 (65/84) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 11.174 3.517 0.581) 11.729 0.787 ( 19.358 -5.243 0.531) 20.063 1.453 ( 17.884 15.079 -0.300) 23.395 1.723 ( 2.994 3.372 -0.749) 4.571 1.905 ( 0.995 8.050 0.744) 8.145 2.003 ( 8.922 2.524 -0.156) 9.273 2.165 ( -0.229 2.890 0.612) 2.963 2.277 ( 1.308 -2.068 -0.532) 2.504 2.515 ( 4.552 14.134 1.518) 14.926 2.623 ( 13.117 7.827 -6.070) 16.437 3.383 ( 12.152 -3.904 2.649) 13.036 4.273 ( -7.611 -2.490 -0.606) 8.030 8.219 ( 14.918 -26.122 0.528) 30.086 10.841 ( -3.712 3.189 -0.310) 4.903 11.307 ( 36.768 34.950 -8.522) 51.439 12.012 ( -9.744 -9.772 -0.255) 13.802 12.225 ( -15.869 -5.231 0.571) 16.718 13.151 ( -24.850 -9.839 2.068) 26.807 ======================= Grid point 354 (66/84) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 16.258 3.750 -0.586) 16.695 1.160 ( 18.258 -5.141 0.258) 18.969 1.714 ( 8.988 8.662 -0.836) 12.511 1.785 ( 3.242 4.177 -0.799) 5.348 1.909 ( -0.398 7.784 0.169) 7.796 2.105 ( 0.326 -0.029 -0.611) 0.693 2.215 ( 6.333 4.198 0.953) 7.658 2.363 ( 7.087 -1.274 0.713) 7.235 2.517 ( -3.055 13.604 2.484) 14.162 2.821 ( 6.926 4.583 -5.439) 9.927 3.685 ( 17.490 -6.151 2.758) 18.744 4.147 ( -4.444 0.623 -0.140) 4.490 8.604 ( 23.560 -35.575 0.364) 42.671 10.742 ( -6.007 0.033 0.227) 6.011 11.631 ( -24.943 -4.133 3.762) 25.561 11.780 ( 2.564 16.988 -5.185) 17.946 11.827 ( -13.394 -7.903 -1.853) 15.661 12.889 ( -6.567 6.005 0.082) 8.899 ======================= Grid point 355 (67/84) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 17.143 3.477 -0.623) 17.503 1.475 ( 14.106 -2.239 0.252) 14.285 1.828 ( 3.677 5.517 0.028) 6.630 1.844 ( 2.754 4.836 -1.097) 5.673 1.899 ( -0.416 5.821 -0.274) 5.842 2.088 ( -1.227 1.457 -0.330) 1.933 2.311 ( 1.302 7.891 -0.803) 8.038 2.455 ( -0.327 4.441 3.267) 5.523 2.504 ( 5.466 0.205 0.513) 5.494 2.870 ( -2.223 0.083 -3.641) 4.267 4.010 ( 15.217 -5.235 2.431) 16.275 4.137 ( 3.867 3.048 -0.161) 4.927 9.092 ( 26.268 -38.967 0.264) 46.995 10.617 ( -6.678 -0.879 0.214) 6.739 11.028 ( -29.395 -7.463 0.017) 30.327 11.522 ( -16.935 -17.698 -0.204) 24.496 11.865 ( 1.536 27.358 -1.666) 27.452 12.763 ( -7.935 11.147 -0.186) 13.684 ======================= Grid point 356 (68/84) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 14.770 2.836 -0.145) 15.040 1.702 ( 9.185 -0.276 0.293) 9.194 1.876 ( 1.586 4.286 0.148) 4.573 1.890 ( 1.670 4.975 -0.495) 5.271 1.900 ( 0.924 5.318 -0.505) 5.422 2.065 ( -1.345 3.565 -0.199) 3.816 2.271 ( -2.724 8.369 -0.508) 8.816 2.503 ( 3.390 -0.397 1.756) 3.838 2.561 ( -0.206 1.236 -0.478) 1.341 2.754 ( -8.234 -2.628 -1.610) 8.792 4.250 ( 9.322 -1.256 1.858) 9.588 4.272 ( 8.511 -0.196 -0.238) 8.517 9.600 ( 25.789 -38.811 0.113) 46.598 10.496 ( -5.290 -1.555 -0.041) 5.514 10.558 ( -18.790 -6.315 -0.960) 19.846 11.160 ( -20.413 -21.656 -0.127) 29.761 11.909 ( 4.294 27.224 -0.362) 27.563 12.564 ( -12.483 15.624 -0.122) 19.999 ======================= Grid point 357 (69/84) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 7.473 1.624 0.384) 7.657 1.814 ( 1.842 0.132 0.322) 1.874 1.897 ( 0.661 4.201 -0.134) 4.255 1.901 ( 0.199 4.153 -0.324) 4.170 1.947 ( 3.608 6.747 0.102) 7.652 2.022 ( -3.359 6.077 0.057) 6.944 2.281 ( 4.910 3.840 -1.158) 6.340 2.441 ( -9.563 2.197 -1.221) 9.888 2.579 ( 3.000 -0.759 0.272) 3.106 2.638 ( -3.423 -2.014 0.375) 3.989 4.381 ( 3.997 -0.441 0.790) 4.098 4.392 ( 3.038 -1.613 0.505) 3.476 10.053 ( 18.972 -30.929 -0.390) 36.286 10.293 ( -9.749 -10.517 -1.066) 14.380 10.465 ( 4.917 -6.580 -0.142) 8.215 10.749 ( -20.974 -22.108 0.012) 30.474 12.054 ( 10.679 25.018 -0.020) 27.202 12.301 ( -14.018 20.635 -0.018) 24.946 ======================= Grid point 366 (70/84) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 10.994 10.994 -0.466) 15.554 0.845 ( 10.879 10.879 0.077) 15.385 1.722 ( 11.662 11.662 -1.073) 16.527 1.803 ( 4.583 4.583 -1.041) 6.565 2.048 ( 5.389 5.389 0.851) 7.669 2.060 ( 2.913 2.913 0.197) 4.125 2.208 ( 2.483 2.483 1.718) 3.909 2.243 ( -0.134 -0.134 -0.180) 0.261 2.786 ( 8.657 8.657 -3.714) 12.794 2.853 ( 14.533 14.533 0.493) 20.558 3.315 ( -0.127 -0.127 1.849) 1.858 4.214 ( -3.062 -3.062 -0.267) 4.338 7.899 ( -5.214 -5.214 1.044) 7.448 10.793 ( -5.196 -5.196 0.160) 7.349 11.786 ( -13.609 -13.609 -0.407) 19.250 11.865 ( -5.476 -5.476 5.192) 9.323 12.024 ( 7.451 7.451 -9.529) 14.207 13.026 ( -2.128 -2.128 0.606) 3.069 ======================= Grid point 367 (71/84) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.024 ( 15.275 9.416 -0.839) 17.964 1.138 ( 17.552 3.774 -0.012) 17.954 1.880 ( 4.901 7.368 -0.800) 8.885 1.891 ( 4.198 6.207 -1.353) 7.615 2.072 ( -1.294 8.289 0.896) 8.437 2.100 ( 0.883 0.565 -0.956) 1.419 2.286 ( 5.180 3.283 1.747) 6.377 2.329 ( 8.100 -2.097 0.971) 8.424 2.857 ( -3.632 14.167 2.474) 14.833 2.938 ( -1.874 11.508 -4.733) 12.584 3.518 ( 18.320 -10.634 1.929) 21.270 4.179 ( 0.068 2.949 -0.103) 2.952 7.992 ( 13.301 -23.814 0.930) 27.293 10.672 ( -6.992 -6.175 0.149) 9.329 11.365 ( -29.653 -19.163 1.307) 35.330 11.493 ( -17.358 -18.766 -0.385) 25.566 12.300 ( 8.741 22.761 -3.696) 24.661 13.019 ( -0.202 6.573 0.303) 6.583 ======================= Grid point 368 (72/84) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 15.944 7.489 -0.618) 17.626 1.469 ( 15.722 2.135 0.111) 15.867 1.948 ( 2.455 6.940 -0.378) 7.371 1.951 ( 2.320 4.724 -0.870) 5.334 2.043 ( -1.049 9.065 0.469) 9.137 2.118 ( 1.103 1.853 -0.819) 2.307 2.391 ( 5.345 1.524 0.800) 5.615 2.482 ( 6.577 -1.298 1.203) 6.811 2.693 ( -10.465 15.352 1.859) 18.672 2.866 ( -6.514 -0.465 -3.461) 7.391 3.878 ( 17.409 -7.510 1.659) 19.032 4.227 ( 4.597 6.036 -0.101) 7.588 8.353 ( 22.799 -33.844 0.634) 40.812 10.533 ( -7.256 -6.979 0.083) 10.068 10.814 ( -26.379 -14.445 -0.087) 30.075 11.125 ( -20.528 -22.056 -0.323) 30.132 12.384 ( 1.731 23.501 -1.595) 23.619 12.982 ( -3.969 10.419 0.252) 11.152 ======================= Grid point 369 (73/84) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 13.246 5.435 -0.105) 14.318 1.722 ( 9.959 2.457 0.277) 10.262 1.980 ( 1.371 5.660 0.018) 5.824 1.989 ( 1.374 5.674 -0.804) 5.893 2.046 ( 1.519 8.887 0.351) 9.023 2.145 ( 1.668 4.695 -0.582) 5.016 2.472 ( -2.401 8.344 -0.614) 8.705 2.499 ( -2.054 2.360 2.778) 4.184 2.579 ( 1.860 0.202 -0.378) 1.909 2.697 ( -10.159 -2.385 -2.064) 10.637 4.167 ( 12.184 -4.947 1.239) 13.208 4.329 ( 5.071 4.290 0.004) 6.642 8.842 ( 27.168 -36.842 0.285) 45.777 10.354 ( -21.793 -15.241 -0.726) 26.603 10.403 ( -5.752 -7.257 -0.030) 9.260 10.719 ( -20.287 -21.733 -0.100) 29.730 12.422 ( 3.116 23.665 -0.722) 23.880 12.864 ( -8.039 14.096 0.169) 16.228 ======================= Grid point 370 (74/84) ======================= q-point: ( 0.46 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 5.873 3.444 0.381) 6.819 1.842 ( 2.395 2.590 0.400) 3.550 2.004 ( 0.853 6.378 -0.217) 6.438 2.007 ( 0.509 6.327 -0.402) 6.361 2.103 ( 4.178 9.031 0.321) 9.956 2.167 ( -0.726 8.273 -0.189) 8.307 2.372 ( -0.500 4.869 -0.064) 4.895 2.479 ( -8.797 0.914 -0.444) 8.855 2.566 ( 1.932 -0.489 -0.766) 2.135 2.598 ( -0.805 -1.340 0.063) 1.564 4.342 ( 5.807 -2.348 0.767) 6.311 4.391 ( 0.670 0.783 0.317) 1.078 9.385 ( 28.437 -34.716 -0.153) 44.877 9.912 ( -25.222 -26.633 -0.647) 36.686 10.333 ( -0.673 -7.964 -0.110) 7.993 10.413 ( -9.880 -12.876 -0.052) 16.229 12.522 ( 7.255 21.712 -0.285) 22.893 12.689 ( -9.442 18.126 -0.006) 20.438 ======================= Grid point 380 (75/84) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.244 ( 12.888 12.888 -0.852) 18.246 1.300 ( 12.084 12.084 0.007) 17.090 1.973 ( 2.796 2.796 -0.996) 4.078 2.015 ( 6.078 6.078 -0.954) 8.649 2.098 ( 0.890 0.890 -0.468) 1.343 2.247 ( 4.552 4.552 0.912) 6.502 2.303 ( 2.836 2.836 1.045) 4.144 2.350 ( 3.478 3.478 1.187) 5.060 2.912 ( -2.249 -2.249 -1.607) 3.564 3.203 ( -5.514 -5.514 1.270) 7.900 3.410 ( 13.788 13.788 0.307) 19.502 4.259 ( 4.972 4.972 -0.112) 7.033 7.738 ( -2.610 -2.610 0.968) 3.815 10.530 ( -8.093 -8.093 0.033) 11.446 10.942 ( -23.272 -23.272 0.461) 32.915 11.110 ( -21.029 -21.029 -0.410) 29.743 12.615 ( 10.308 10.308 -2.270) 14.753 13.120 ( 3.498 3.498 0.492) 4.971 ======================= Grid point 381 (76/84) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 13.406 10.020 -0.566) 16.746 1.562 ( 13.843 7.297 0.097) 15.649 2.016 ( 2.038 2.388 -0.353) 3.159 2.087 ( 1.703 6.713 -0.625) 6.954 2.156 ( 4.489 3.215 -0.213) 5.525 2.236 ( -1.189 9.405 0.289) 9.484 2.412 ( 3.922 0.769 1.456) 4.254 2.448 ( 6.534 -1.806 0.249) 6.783 2.816 ( -7.075 -2.355 -0.915) 7.513 2.956 ( -14.451 6.579 0.158) 15.879 3.778 ( 18.759 -0.564 0.538) 18.775 4.355 ( 4.584 6.674 0.029) 8.097 7.860 ( 14.123 -16.235 0.637) 21.528 10.372 ( -7.947 -9.136 -0.025) 12.108 10.492 ( -23.526 -17.851 -0.006) 29.532 10.688 ( -21.650 -23.402 -0.242) 31.882 12.738 ( 3.595 13.210 -1.466) 13.768 13.145 ( -0.937 6.197 0.507) 6.288 ======================= Grid point 382 (77/84) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 10.710 7.116 -0.094) 12.859 1.795 ( 9.416 5.038 0.228) 10.681 2.064 ( 3.010 3.274 -0.014) 4.448 2.115 ( 1.385 6.559 -0.678) 6.738 2.220 ( 1.695 8.332 1.158) 8.581 2.247 ( 2.968 6.112 -0.832) 6.845 2.484 ( 3.312 -0.155 0.831) 3.418 2.536 ( 1.971 -2.658 0.564) 3.356 2.657 ( -9.281 2.644 0.442) 9.660 2.697 ( -10.879 3.916 -2.036) 11.741 4.097 ( 13.983 -1.374 0.500) 14.060 4.422 ( 1.993 4.998 0.199) 5.385 8.244 ( 24.734 -23.770 0.254) 34.305 9.992 ( -28.701 -20.223 -0.309) 35.111 10.233 ( -6.209 -10.066 -0.005) 11.826 10.337 ( -13.559 -19.054 0.053) 23.386 12.794 ( 3.018 14.879 -0.949) 15.212 13.089 ( -4.632 9.014 0.318) 10.140 ======================= Grid point 383 (78/84) ======================= q-point: ( 0.46 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( 4.392 4.864 0.343) 6.563 1.910 ( 2.477 4.299 0.382) 4.977 2.119 ( 2.080 5.044 -0.211) 5.460 2.135 ( 0.341 6.415 -0.574) 6.449 2.280 ( 4.864 8.797 0.597) 10.070 2.316 ( 3.601 6.556 -0.305) 7.486 2.455 ( -6.936 3.619 1.675) 8.001 2.474 ( -6.546 -0.174 0.302) 6.555 2.562 ( 2.021 0.125 -1.360) 2.439 2.598 ( -1.525 0.628 -1.346) 2.129 4.314 ( 8.319 -0.206 0.412) 8.332 4.419 ( -2.619 2.139 0.318) 3.397 8.787 ( 30.607 -25.918 -0.060) 40.107 9.399 ( -31.936 -24.384 -0.268) 40.182 10.147 ( -2.214 -11.352 0.064) 11.566 10.165 ( -4.519 -13.961 0.112) 14.674 12.871 ( 4.990 14.295 -0.488) 15.149 12.981 ( -6.062 11.977 -0.041) 13.423 ======================= Grid point 394 (79/84) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.704 ( 10.383 10.383 -0.422) 14.690 1.734 ( 9.828 9.828 0.125) 13.899 2.058 ( 2.313 2.313 0.157) 3.275 2.179 ( 3.144 3.144 -0.507) 4.475 2.249 ( 5.709 5.709 -0.224) 8.077 2.391 ( 3.024 3.024 0.389) 4.294 2.402 ( 2.036 2.036 1.658) 3.322 2.450 ( 1.712 1.712 -0.465) 2.465 2.748 ( -4.291 -4.291 -1.144) 6.175 2.933 ( -7.683 -7.683 0.614) 10.883 3.895 ( 11.119 11.119 -0.083) 15.725 4.464 ( 4.210 4.210 0.204) 5.958 7.735 ( 2.974 2.974 0.380) 4.223 10.159 ( -17.431 -17.431 0.306) 24.653 10.192 ( -9.301 -9.301 -0.028) 13.153 10.210 ( -24.512 -24.512 -0.200) 34.666 12.919 ( 6.309 6.309 -1.297) 9.016 13.220 ( 1.579 1.579 0.516) 2.292 ======================= Grid point 395 (80/84) ======================= q-point: ( 0.38 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.886 ( 7.927 7.510 -0.034) 10.919 1.909 ( 7.411 6.444 0.107) 9.821 2.114 ( 3.650 2.272 0.326) 4.312 2.227 ( 1.804 4.766 -0.599) 5.131 2.344 ( 4.006 5.503 0.500) 6.825 2.385 ( 0.653 6.708 0.542) 6.762 2.485 ( 3.172 0.192 0.313) 3.194 2.494 ( 1.924 -1.154 -0.136) 2.248 2.662 ( -4.323 -0.653 -0.875) 4.458 2.742 ( -10.387 -0.778 -0.084) 10.416 4.133 ( 12.203 4.920 -0.066) 13.158 4.508 ( 0.206 3.538 0.289) 3.556 7.951 ( 18.553 -6.266 0.130) 19.583 9.633 ( -31.006 -16.398 0.001) 35.075 9.946 ( -8.302 -21.377 0.381) 22.936 10.022 ( -7.986 -11.515 0.100) 14.013 13.011 ( 3.852 8.066 -1.027) 8.997 13.213 ( -1.946 4.050 0.277) 4.501 ======================= Grid point 396 (81/84) ======================= q-point: ( 0.46 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 2.991 5.364 0.331) 6.151 2.002 ( 2.139 4.978 0.235) 5.423 2.190 ( 3.669 2.461 -0.089) 4.418 2.238 ( -0.968 4.017 -0.598) 4.175 2.414 ( 3.481 4.291 0.626) 5.560 2.431 ( 4.272 6.233 0.959) 7.617 2.481 ( -2.719 1.719 0.429) 3.245 2.542 ( -2.689 3.888 1.092) 4.852 2.559 ( -1.709 -0.177 -1.318) 2.166 2.607 ( -2.927 0.449 -1.777) 3.454 4.340 ( 8.873 2.825 0.078) 9.312 4.469 ( -4.355 2.779 0.228) 5.171 8.416 ( 28.499 -11.948 0.014) 30.902 9.013 ( -32.332 -14.925 -0.003) 35.611 9.857 ( -1.027 -17.835 0.433) 17.870 9.896 ( -4.670 -14.464 0.297) 15.202 13.083 ( 3.777 8.005 -0.621) 8.873 13.156 ( -3.640 6.401 -0.143) 7.365 ======================= Grid point 408 (82/84) ======================= q-point: ( 0.38 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 5.468 5.468 0.134) 7.735 2.025 ( 4.960 4.960 -0.036) 7.015 2.162 ( 2.877 2.877 0.523) 4.102 2.293 ( 1.820 1.820 -0.644) 2.654 2.439 ( 3.997 3.997 0.809) 5.710 2.473 ( 1.716 1.716 1.631) 2.925 2.499 ( 2.716 2.716 -0.622) 3.891 2.503 ( 1.529 1.529 -0.965) 2.368 2.639 ( -1.642 -1.642 -0.561) 2.388 2.691 ( -3.571 -3.571 -0.047) 5.050 4.264 ( 7.906 7.906 -0.241) 11.183 4.547 ( 0.284 0.284 0.247) 0.472 7.998 ( 10.586 10.586 0.058) 14.971 9.309 ( -20.698 -20.698 -0.056) 29.272 9.579 ( -12.487 -12.487 0.860) 17.680 9.797 ( -11.378 -11.378 0.304) 16.093 13.127 ( 4.409 4.409 -0.929) 6.304 13.254 ( 0.408 0.408 0.051) 0.580 ======================= Grid point 409 (83/84) ======================= q-point: ( 0.46 0.38 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 1.731 3.747 0.218) 4.134 2.088 ( 1.511 3.546 -0.027) 3.854 2.226 ( 3.543 1.534 0.176) 3.864 2.287 ( -2.275 1.080 -0.510) 2.570 2.491 ( 2.032 3.649 1.106) 4.321 2.512 ( 1.127 2.473 1.811) 3.266 2.532 ( 1.847 2.761 -0.567) 3.369 2.553 ( 1.985 1.163 -1.682) 2.850 2.602 ( -1.577 1.235 0.348) 2.033 2.627 ( -2.863 1.538 -0.653) 3.315 4.412 ( 6.841 4.228 -0.132) 8.043 4.515 ( -3.601 1.738 0.080) 3.999 8.328 ( 22.560 2.630 0.075) 22.713 8.822 ( -27.121 -5.531 0.074) 27.679 9.493 ( 1.714 -18.672 0.789) 18.767 9.600 ( -8.506 -15.654 0.562) 17.825 13.195 ( 2.842 3.949 -0.662) 4.910 13.239 ( -1.684 2.481 -0.298) 3.013 ======================= Grid point 422 (84/84) ======================= q-point: ( 0.46 0.46 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 1.042 1.042 -0.366) 1.519 2.132 ( 1.046 1.046 -0.158) 1.487 2.255 ( 1.544 1.544 0.312) 2.205 2.284 ( -1.165 -1.165 -0.103) 1.650 2.549 ( 2.017 2.017 1.306) 3.138 2.550 ( 1.567 1.567 0.794) 2.354 2.576 ( 1.245 1.245 -0.921) 1.987 2.586 ( 1.357 1.357 -0.649) 2.026 2.611 ( 0.424 0.424 0.066) 0.604 2.636 ( -0.825 -0.825 0.139) 1.175 4.488 ( 3.215 3.215 -0.170) 4.550 4.527 ( -0.700 -0.700 -0.075) 0.993 8.488 ( 12.475 12.475 0.047) 17.642 8.720 ( -8.428 -8.428 -0.090) 11.920 9.229 ( -4.952 -4.952 1.106) 7.090 9.322 ( -11.751 -11.751 0.861) 16.640 13.247 ( 1.643 1.643 -0.603) 2.401 13.262 ( 0.088 0.088 -0.467) 0.483 =================== 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 3/15210 10.0 653.703 653.703 35.992 0.000 -0.000 0.000 3/15210 20.0 154.863 154.863 6.896 0.000 -0.000 0.000 3/15210 30.0 81.085 81.085 3.028 0.000 0.000 0.000 3/15210 40.0 54.123 54.123 2.052 0.000 0.000 0.000 3/15210 50.0 40.562 40.562 1.614 0.000 0.000 0.000 3/15210 60.0 32.438 32.438 1.350 0.000 0.000 0.000 3/15210 70.0 26.996 26.996 1.165 0.000 0.000 0.000 3/15210 80.0 23.073 23.073 1.027 0.000 0.000 0.000 3/15210 90.0 20.103 20.103 0.919 0.000 0.000 0.000 3/15210 100.0 17.780 17.780 0.831 0.000 0.000 0.000 3/15210 110.0 15.916 15.916 0.759 0.000 0.000 0.000 3/15210 120.0 14.393 14.393 0.699 0.000 0.000 0.000 3/15210 130.0 13.127 13.127 0.647 0.000 0.000 0.000 3/15210 140.0 12.062 12.062 0.603 0.000 0.000 0.000 3/15210 150.0 11.154 11.154 0.564 0.000 0.000 0.000 3/15210 160.0 10.373 10.373 0.530 0.000 0.000 0.000 3/15210 170.0 9.693 9.693 0.500 0.000 0.000 0.000 3/15210 180.0 9.097 9.097 0.473 0.000 0.000 0.000 3/15210 190.0 8.571 8.571 0.449 0.000 0.000 0.000 3/15210 200.0 8.103 8.103 0.427 0.000 0.000 0.000 3/15210 210.0 7.684 7.684 0.407 0.000 0.000 0.000 3/15210 220.0 7.306 7.306 0.389 0.000 0.000 0.000 3/15210 230.0 6.965 6.965 0.373 0.000 0.000 0.000 3/15210 240.0 6.654 6.654 0.358 0.000 0.000 0.000 3/15210 250.0 6.370 6.370 0.344 0.000 0.000 0.000 3/15210 260.0 6.110 6.110 0.331 0.000 0.000 0.000 3/15210 270.0 5.871 5.871 0.319 0.000 0.000 0.000 3/15210 280.0 5.650 5.650 0.308 0.000 0.000 0.000 3/15210 290.0 5.445 5.445 0.297 0.000 0.000 0.000 3/15210 300.0 5.255 5.255 0.287 0.000 0.000 0.000 3/15210 310.0 5.078 5.078 0.278 0.000 0.000 0.000 3/15210 320.0 4.912 4.912 0.270 0.000 0.000 0.000 3/15210 330.0 4.757 4.757 0.262 0.000 0.000 0.000 3/15210 340.0 4.612 4.612 0.254 0.000 0.000 0.000 3/15210 350.0 4.475 4.475 0.247 0.000 0.000 0.000 3/15210 360.0 4.347 4.347 0.240 0.000 0.000 0.000 3/15210 370.0 4.225 4.225 0.234 0.000 0.000 0.000 3/15210 380.0 4.111 4.111 0.228 0.000 0.000 0.000 3/15210 390.0 4.002 4.002 0.222 0.000 0.000 0.000 3/15210 400.0 3.899 3.899 0.217 0.000 0.000 0.000 3/15210 410.0 3.801 3.801 0.211 0.000 0.000 0.000 3/15210 420.0 3.709 3.709 0.206 0.000 0.000 0.000 3/15210 430.0 3.620 3.620 0.202 0.000 0.000 0.000 3/15210 440.0 3.536 3.536 0.197 0.000 0.000 0.000 3/15210 450.0 3.456 3.456 0.193 0.000 0.000 0.000 3/15210 460.0 3.379 3.379 0.189 0.000 0.000 0.000 3/15210 470.0 3.305 3.305 0.185 0.000 0.000 0.000 3/15210 480.0 3.235 3.235 0.181 0.000 0.000 0.000 3/15210 490.0 3.168 3.168 0.177 0.000 0.000 0.000 3/15210 500.0 3.103 3.103 0.174 0.000 0.000 0.000 3/15210 510.0 3.041 3.041 0.170 0.000 0.000 0.000 3/15210 520.0 2.982 2.982 0.167 0.000 0.000 0.000 3/15210 530.0 2.925 2.925 0.164 0.000 0.000 0.000 3/15210 540.0 2.870 2.870 0.161 0.000 0.000 0.000 3/15210 550.0 2.817 2.817 0.158 0.000 0.000 0.000 3/15210 560.0 2.766 2.766 0.155 0.000 0.000 0.000 3/15210 570.0 2.716 2.716 0.152 0.000 0.000 0.000 3/15210 580.0 2.669 2.669 0.150 0.000 0.000 0.000 3/15210 590.0 2.623 2.623 0.147 0.000 0.000 0.000 3/15210 600.0 2.579 2.579 0.145 0.000 0.000 0.000 3/15210 610.0 2.536 2.536 0.142 0.000 0.000 0.000 3/15210 620.0 2.495 2.495 0.140 0.000 0.000 0.000 3/15210 630.0 2.455 2.455 0.138 0.000 0.000 0.000 3/15210 640.0 2.416 2.416 0.136 0.000 0.000 0.000 3/15210 650.0 2.378 2.378 0.134 0.000 0.000 0.000 3/15210 660.0 2.342 2.342 0.132 0.000 0.000 0.000 3/15210 670.0 2.306 2.306 0.130 0.000 0.000 0.000 3/15210 680.0 2.272 2.272 0.128 0.000 0.000 0.000 3/15210 690.0 2.239 2.239 0.126 0.000 0.000 0.000 3/15210 700.0 2.207 2.207 0.124 0.000 0.000 0.000 3/15210 710.0 2.175 2.175 0.123 0.000 0.000 0.000 3/15210 720.0 2.145 2.145 0.121 0.000 0.000 0.000 3/15210 730.0 2.115 2.115 0.119 0.000 0.000 0.000 3/15210 740.0 2.086 2.086 0.118 0.000 0.000 0.000 3/15210 750.0 2.058 2.058 0.116 0.000 0.000 0.000 3/15210 760.0 2.031 2.031 0.114 0.000 0.000 0.000 3/15210 770.0 2.004 2.004 0.113 0.000 0.000 0.000 3/15210 780.0 1.978 1.978 0.112 0.000 0.000 0.000 3/15210 790.0 1.953 1.953 0.110 0.000 0.000 0.000 3/15210 800.0 1.929 1.929 0.109 0.000 0.000 0.000 3/15210 810.0 1.905 1.905 0.107 0.000 0.000 0.000 3/15210 820.0 1.881 1.881 0.106 0.000 0.000 0.000 3/15210 830.0 1.858 1.858 0.105 0.000 0.000 0.000 3/15210 840.0 1.836 1.836 0.104 0.000 0.000 0.000 3/15210 850.0 1.814 1.814 0.102 0.000 0.000 0.000 3/15210 860.0 1.793 1.793 0.101 0.000 0.000 0.000 3/15210 870.0 1.772 1.772 0.100 0.000 0.000 0.000 3/15210 880.0 1.752 1.752 0.099 0.000 0.000 0.000 3/15210 890.0 1.732 1.732 0.098 0.000 0.000 0.000 3/15210 900.0 1.713 1.713 0.097 0.000 0.000 0.000 3/15210 910.0 1.694 1.694 0.096 0.000 0.000 0.000 3/15210 920.0 1.676 1.676 0.095 0.000 0.000 0.000 3/15210 930.0 1.657 1.657 0.094 0.000 0.000 0.000 3/15210 940.0 1.640 1.640 0.093 0.000 0.000 0.000 3/15210 950.0 1.622 1.622 0.092 0.000 0.000 0.000 3/15210 960.0 1.605 1.605 0.091 0.000 0.000 0.000 3/15210 970.0 1.589 1.589 0.090 0.000 0.000 0.000 3/15210 980.0 1.572 1.572 0.089 0.000 0.000 0.000 3/15210 990.0 1.557 1.557 0.088 0.000 0.000 0.000 3/15210 1000.0 1.541 1.541 0.087 0.000 0.000 0.000 3/15210 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:16:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|