----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:00:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.473944699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.473944699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200154560000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 *3 K 0.50000000000000 0.00000000000000 0.66122858745159 39.098 4 K 0.00000000000000 0.50000000000000 0.33877141254841 39.098 *5 Se 0.50000000000000 0.00000000000000 0.19157626169765 78.960 6 Se 0.00000000000000 0.50000000000000 0.80842373830235 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.473944699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.473944699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200154560000000 Atomic positions (fractional): *1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 *3 K 0.50000000000000 0.00000000000000 0.66122858745159 39.098 > 3 4 K 0.00000000000000 0.50000000000000 0.33877141254841 39.098 > 4 *5 Se 0.50000000000000 0.00000000000000 0.19157626169765 78.960 > 5 6 Se 0.00000000000000 0.50000000000000 0.80842373830235 78.960 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.421834099999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.421834099999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.400309119999999 Atomic positions (fractional): *1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 2 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 2 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 2 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 2 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 2 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 2 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 2 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 2 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 2 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 2 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 2 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 2 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 2 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 2 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 2 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 2 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 2 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 2 *37 K 0.16666666666667 0.00000000000000 0.33061429372580 39.098 > 3 38 K 0.50000000000000 0.00000000000000 0.33061429372580 39.098 > 3 39 K 0.83333333333333 0.00000000000000 0.33061429372580 39.098 > 3 40 K 0.16666666666667 0.33333333333333 0.33061429372580 39.098 > 3 41 K 0.50000000000000 0.33333333333333 0.33061429372580 39.098 > 3 42 K 0.83333333333333 0.33333333333333 0.33061429372580 39.098 > 3 43 K 0.16666666666667 0.66666666666667 0.33061429372580 39.098 > 3 44 K 0.50000000000000 0.66666666666667 0.33061429372580 39.098 > 3 45 K 0.83333333333333 0.66666666666667 0.33061429372580 39.098 > 3 46 K 0.16666666666667 0.00000000000000 0.83061429372580 39.098 > 3 47 K 0.50000000000000 0.00000000000000 0.83061429372580 39.098 > 3 48 K 0.83333333333333 0.00000000000000 0.83061429372580 39.098 > 3 49 K 0.16666666666667 0.33333333333333 0.83061429372580 39.098 > 3 50 K 0.50000000000000 0.33333333333333 0.83061429372580 39.098 > 3 51 K 0.83333333333333 0.33333333333333 0.83061429372580 39.098 > 3 52 K 0.16666666666667 0.66666666666667 0.83061429372580 39.098 > 3 53 K 0.50000000000000 0.66666666666667 0.83061429372580 39.098 > 3 54 K 0.83333333333333 0.66666666666667 0.83061429372580 39.098 > 3 55 K 0.00000000000000 0.16666666666667 0.16938570627420 39.098 > 4 56 K 0.33333333333333 0.16666666666667 0.16938570627420 39.098 > 4 57 K 0.66666666666667 0.16666666666667 0.16938570627420 39.098 > 4 58 K 0.00000000000000 0.50000000000000 0.16938570627420 39.098 > 4 59 K 0.33333333333333 0.50000000000000 0.16938570627420 39.098 > 4 60 K 0.66666666666667 0.50000000000000 0.16938570627420 39.098 > 4 61 K 0.00000000000000 0.83333333333333 0.16938570627420 39.098 > 4 62 K 0.33333333333333 0.83333333333333 0.16938570627420 39.098 > 4 63 K 0.66666666666667 0.83333333333333 0.16938570627420 39.098 > 4 64 K 0.00000000000000 0.16666666666667 0.66938570627420 39.098 > 4 65 K 0.33333333333333 0.16666666666667 0.66938570627420 39.098 > 4 66 K 0.66666666666667 0.16666666666667 0.66938570627420 39.098 > 4 67 K 0.00000000000000 0.50000000000000 0.66938570627420 39.098 > 4 68 K 0.33333333333333 0.50000000000000 0.66938570627420 39.098 > 4 69 K 0.66666666666667 0.50000000000000 0.66938570627420 39.098 > 4 70 K 0.00000000000000 0.83333333333333 0.66938570627420 39.098 > 4 71 K 0.33333333333333 0.83333333333333 0.66938570627420 39.098 > 4 72 K 0.66666666666667 0.83333333333333 0.66938570627420 39.098 > 4 *73 Se 0.16666666666667 0.00000000000000 0.09578813084882 78.960 > 5 74 Se 0.50000000000000 0.00000000000000 0.09578813084882 78.960 > 5 75 Se 0.83333333333333 0.00000000000000 0.09578813084882 78.960 > 5 76 Se 0.16666666666667 0.33333333333333 0.09578813084882 78.960 > 5 77 Se 0.50000000000000 0.33333333333333 0.09578813084882 78.960 > 5 78 Se 0.83333333333333 0.33333333333333 0.09578813084882 78.960 > 5 79 Se 0.16666666666667 0.66666666666667 0.09578813084882 78.960 > 5 80 Se 0.50000000000000 0.66666666666667 0.09578813084882 78.960 > 5 81 Se 0.83333333333333 0.66666666666667 0.09578813084882 78.960 > 5 82 Se 0.16666666666667 0.00000000000000 0.59578813084882 78.960 > 5 83 Se 0.50000000000000 0.00000000000000 0.59578813084882 78.960 > 5 84 Se 0.83333333333333 0.00000000000000 0.59578813084882 78.960 > 5 85 Se 0.16666666666667 0.33333333333333 0.59578813084882 78.960 > 5 86 Se 0.50000000000000 0.33333333333333 0.59578813084882 78.960 > 5 87 Se 0.83333333333333 0.33333333333333 0.59578813084882 78.960 > 5 88 Se 0.16666666666667 0.66666666666667 0.59578813084882 78.960 > 5 89 Se 0.50000000000000 0.66666666666667 0.59578813084882 78.960 > 5 90 Se 0.83333333333333 0.66666666666667 0.59578813084882 78.960 > 5 91 Se 0.00000000000000 0.16666666666667 0.40421186915118 78.960 > 6 92 Se 0.33333333333333 0.16666666666667 0.40421186915118 78.960 > 6 93 Se 0.66666666666667 0.16666666666667 0.40421186915118 78.960 > 6 94 Se 0.00000000000000 0.50000000000000 0.40421186915118 78.960 > 6 95 Se 0.33333333333333 0.50000000000000 0.40421186915118 78.960 > 6 96 Se 0.66666666666667 0.50000000000000 0.40421186915118 78.960 > 6 97 Se 0.00000000000000 0.83333333333333 0.40421186915118 78.960 > 6 98 Se 0.33333333333333 0.83333333333333 0.40421186915118 78.960 > 6 99 Se 0.66666666666667 0.83333333333333 0.40421186915118 78.960 > 6 100 Se 0.00000000000000 0.16666666666667 0.90421186915118 78.960 > 6 101 Se 0.33333333333333 0.16666666666667 0.90421186915118 78.960 > 6 102 Se 0.66666666666667 0.16666666666667 0.90421186915118 78.960 > 6 103 Se 0.00000000000000 0.50000000000000 0.90421186915118 78.960 > 6 104 Se 0.33333333333333 0.50000000000000 0.90421186915118 78.960 > 6 105 Se 0.66666666666667 0.50000000000000 0.90421186915118 78.960 > 6 106 Se 0.00000000000000 0.83333333333333 0.90421186915118 78.960 > 6 107 Se 0.33333333333333 0.83333333333333 0.90421186915118 78.960 > 6 108 Se 0.66666666666667 0.83333333333333 0.90421186915118 78.960 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3338067 0.0000000 0.0000000 0.0000000 4.3338067 0.0000000 0.0000000 0.0000000 4.0075493 -------------------------- Born effective charges -------------------------- 1 Li 1.0315878 0.0000000 0.0000000 0.0000000 1.0315878 0.0000000 0.0000000 0.0000000 0.5999854 2 Li 1.0315878 0.0000000 0.0000000 0.0000000 1.0315878 0.0000000 0.0000000 0.0000000 0.5999854 3 K 1.0818803 0.0000000 0.0000000 0.0000000 1.0818803 0.0000000 0.0000000 0.0000000 1.2101118 4 K 1.0818803 0.0000000 0.0000000 0.0000000 1.0818803 0.0000000 0.0000000 0.0000000 1.2101118 5 Se -2.1134681 0.0000000 0.0000000 0.0000000 -2.1134681 0.0000000 0.0000000 0.0000000 -1.8100971 6 Se -2.1134681 0.0000000 0.0000000 0.0000000 -2.1134681 0.0000000 0.0000000 0.0000000 -1.8100971 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 80 / 80 - Time: 0.131 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.137 --------------------------------- 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 2026-01-07 23:00:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.473944699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.473944699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200154560000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 K 0.50000000000000 0.00000000000000 0.66122858745159 39.098 4 K 0.00000000000000 0.50000000000000 0.33877141254841 39.098 5 Se 0.50000000000000 0.00000000000000 0.19157626169765 78.960 6 Se 0.00000000000000 0.50000000000000 0.80842373830235 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.421834099999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.421834099999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.400309119999999 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 K 0.16666666666667 0.00000000000000 0.33061429372580 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.33061429372580 39.098 > 37 39 K 0.83333333333333 0.00000000000000 0.33061429372580 39.098 > 37 40 K 0.16666666666667 0.33333333333333 0.33061429372580 39.098 > 37 41 K 0.50000000000000 0.33333333333333 0.33061429372580 39.098 > 37 42 K 0.83333333333333 0.33333333333333 0.33061429372580 39.098 > 37 43 K 0.16666666666667 0.66666666666667 0.33061429372580 39.098 > 37 44 K 0.50000000000000 0.66666666666667 0.33061429372580 39.098 > 37 45 K 0.83333333333333 0.66666666666667 0.33061429372580 39.098 > 37 46 K 0.16666666666667 0.00000000000000 0.83061429372580 39.098 > 37 47 K 0.50000000000000 0.00000000000000 0.83061429372580 39.098 > 37 48 K 0.83333333333333 0.00000000000000 0.83061429372580 39.098 > 37 49 K 0.16666666666667 0.33333333333333 0.83061429372580 39.098 > 37 50 K 0.50000000000000 0.33333333333333 0.83061429372580 39.098 > 37 51 K 0.83333333333333 0.33333333333333 0.83061429372580 39.098 > 37 52 K 0.16666666666667 0.66666666666667 0.83061429372580 39.098 > 37 53 K 0.50000000000000 0.66666666666667 0.83061429372580 39.098 > 37 54 K 0.83333333333333 0.66666666666667 0.83061429372580 39.098 > 37 55 K 0.00000000000000 0.16666666666667 0.16938570627420 39.098 > 55 56 K 0.33333333333333 0.16666666666667 0.16938570627420 39.098 > 55 57 K 0.66666666666667 0.16666666666667 0.16938570627420 39.098 > 55 58 K 0.00000000000000 0.50000000000000 0.16938570627420 39.098 > 55 59 K 0.33333333333333 0.50000000000000 0.16938570627420 39.098 > 55 60 K 0.66666666666667 0.50000000000000 0.16938570627420 39.098 > 55 61 K 0.00000000000000 0.83333333333333 0.16938570627420 39.098 > 55 62 K 0.33333333333333 0.83333333333333 0.16938570627420 39.098 > 55 63 K 0.66666666666667 0.83333333333333 0.16938570627420 39.098 > 55 64 K 0.00000000000000 0.16666666666667 0.66938570627420 39.098 > 55 65 K 0.33333333333333 0.16666666666667 0.66938570627420 39.098 > 55 66 K 0.66666666666667 0.16666666666667 0.66938570627420 39.098 > 55 67 K 0.00000000000000 0.50000000000000 0.66938570627420 39.098 > 55 68 K 0.33333333333333 0.50000000000000 0.66938570627420 39.098 > 55 69 K 0.66666666666667 0.50000000000000 0.66938570627420 39.098 > 55 70 K 0.00000000000000 0.83333333333333 0.66938570627420 39.098 > 55 71 K 0.33333333333333 0.83333333333333 0.66938570627420 39.098 > 55 72 K 0.66666666666667 0.83333333333333 0.66938570627420 39.098 > 55 73 Se 0.16666666666667 0.00000000000000 0.09578813084882 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.09578813084882 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.09578813084882 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.09578813084882 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.09578813084882 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.09578813084882 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.09578813084882 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.09578813084882 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.09578813084882 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.59578813084882 78.960 > 73 83 Se 0.50000000000000 0.00000000000000 0.59578813084882 78.960 > 73 84 Se 0.83333333333333 0.00000000000000 0.59578813084882 78.960 > 73 85 Se 0.16666666666667 0.33333333333333 0.59578813084882 78.960 > 73 86 Se 0.50000000000000 0.33333333333333 0.59578813084882 78.960 > 73 87 Se 0.83333333333333 0.33333333333333 0.59578813084882 78.960 > 73 88 Se 0.16666666666667 0.66666666666667 0.59578813084882 78.960 > 73 89 Se 0.50000000000000 0.66666666666667 0.59578813084882 78.960 > 73 90 Se 0.83333333333333 0.66666666666667 0.59578813084882 78.960 > 73 91 Se 0.00000000000000 0.16666666666667 0.40421186915118 78.960 > 91 92 Se 0.33333333333333 0.16666666666667 0.40421186915118 78.960 > 91 93 Se 0.66666666666667 0.16666666666667 0.40421186915118 78.960 > 91 94 Se 0.00000000000000 0.50000000000000 0.40421186915118 78.960 > 91 95 Se 0.33333333333333 0.50000000000000 0.40421186915118 78.960 > 91 96 Se 0.66666666666667 0.50000000000000 0.40421186915118 78.960 > 91 97 Se 0.00000000000000 0.83333333333333 0.40421186915118 78.960 > 91 98 Se 0.33333333333333 0.83333333333333 0.40421186915118 78.960 > 91 99 Se 0.66666666666667 0.83333333333333 0.40421186915118 78.960 > 91 100 Se 0.00000000000000 0.16666666666667 0.90421186915118 78.960 > 91 101 Se 0.33333333333333 0.16666666666667 0.90421186915118 78.960 > 91 102 Se 0.66666666666667 0.16666666666667 0.90421186915118 78.960 > 91 103 Se 0.00000000000000 0.50000000000000 0.90421186915118 78.960 > 91 104 Se 0.33333333333333 0.50000000000000 0.90421186915118 78.960 > 91 105 Se 0.66666666666667 0.50000000000000 0.90421186915118 78.960 > 91 106 Se 0.00000000000000 0.83333333333333 0.90421186915118 78.960 > 91 107 Se 0.33333333333333 0.83333333333333 0.90421186915118 78.960 > 91 108 Se 0.66666666666667 0.83333333333333 0.90421186915118 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3338067 0.0000000 0.0000000 0.0000000 4.3338067 0.0000000 0.0000000 0.0000000 4.0075493 -------------------------- Born effective charges -------------------------- 1 Li 1.0315878 0.0000000 0.0000000 0.0000000 1.0315878 0.0000000 0.0000000 0.0000000 0.5999854 2 Li 1.0315878 0.0000000 0.0000000 0.0000000 1.0315878 0.0000000 0.0000000 0.0000000 0.5999854 3 K 1.0818803 0.0000000 0.0000000 0.0000000 1.0818803 0.0000000 0.0000000 0.0000000 1.2101118 4 K 1.0818803 0.0000000 0.0000000 0.0000000 1.0818803 0.0000000 0.0000000 0.0000000 1.2101118 5 Se -2.1134681 0.0000000 0.0000000 0.0000000 -2.1134681 0.0000000 0.0000000 0.0000000 -1.8100971 6 Se -2.1134681 0.0000000 0.0000000 0.0000000 -2.1134681 0.0000000 0.0000000 0.0000000 -1.8100971 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:00:42]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.473944699999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.473944699999999 0.000000000000000 c 0.000000000000000 0.000000000000000 7.200154560000000 Atomic positions (fractional): 1 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 2 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 3 K 0.50000000000000 0.00000000000000 0.66122858745159 39.098 4 K 0.00000000000000 0.50000000000000 0.33877141254841 39.098 5 Se 0.50000000000000 0.00000000000000 0.19157626169765 78.960 6 Se 0.00000000000000 0.50000000000000 0.80842373830235 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.421834099999996 0.000000000000000 0.000000000000000 b 0.000000000000000 13.421834099999996 0.000000000000000 c 0.000000000000000 0.000000000000000 14.400309119999999 Atomic positions (fractional): 1 Li 0.16666666666667 0.16666666666667 0.00000000000000 6.941 > 1 2 Li 0.50000000000000 0.16666666666667 0.00000000000000 6.941 > 1 3 Li 0.83333333333333 0.16666666666667 0.00000000000000 6.941 > 1 4 Li 0.16666666666667 0.50000000000000 0.00000000000000 6.941 > 1 5 Li 0.50000000000000 0.50000000000000 0.00000000000000 6.941 > 1 6 Li 0.83333333333333 0.50000000000000 0.00000000000000 6.941 > 1 7 Li 0.16666666666667 0.83333333333333 0.00000000000000 6.941 > 1 8 Li 0.50000000000000 0.83333333333333 0.00000000000000 6.941 > 1 9 Li 0.83333333333333 0.83333333333333 0.00000000000000 6.941 > 1 10 Li 0.16666666666667 0.16666666666667 0.50000000000000 6.941 > 1 11 Li 0.50000000000000 0.16666666666667 0.50000000000000 6.941 > 1 12 Li 0.83333333333333 0.16666666666667 0.50000000000000 6.941 > 1 13 Li 0.16666666666667 0.50000000000000 0.50000000000000 6.941 > 1 14 Li 0.50000000000000 0.50000000000000 0.50000000000000 6.941 > 1 15 Li 0.83333333333333 0.50000000000000 0.50000000000000 6.941 > 1 16 Li 0.16666666666667 0.83333333333333 0.50000000000000 6.941 > 1 17 Li 0.50000000000000 0.83333333333333 0.50000000000000 6.941 > 1 18 Li 0.83333333333333 0.83333333333333 0.50000000000000 6.941 > 1 19 Li 0.00000000000000 0.00000000000000 0.00000000000000 6.941 > 19 20 Li 0.33333333333333 0.00000000000000 0.00000000000000 6.941 > 19 21 Li 0.66666666666667 0.00000000000000 0.00000000000000 6.941 > 19 22 Li 0.00000000000000 0.33333333333333 0.00000000000000 6.941 > 19 23 Li 0.33333333333333 0.33333333333333 0.00000000000000 6.941 > 19 24 Li 0.66666666666667 0.33333333333333 0.00000000000000 6.941 > 19 25 Li 0.00000000000000 0.66666666666667 0.00000000000000 6.941 > 19 26 Li 0.33333333333333 0.66666666666667 0.00000000000000 6.941 > 19 27 Li 0.66666666666667 0.66666666666667 0.00000000000000 6.941 > 19 28 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 > 19 29 Li 0.33333333333333 0.00000000000000 0.50000000000000 6.941 > 19 30 Li 0.66666666666667 0.00000000000000 0.50000000000000 6.941 > 19 31 Li 0.00000000000000 0.33333333333333 0.50000000000000 6.941 > 19 32 Li 0.33333333333333 0.33333333333333 0.50000000000000 6.941 > 19 33 Li 0.66666666666667 0.33333333333333 0.50000000000000 6.941 > 19 34 Li 0.00000000000000 0.66666666666667 0.50000000000000 6.941 > 19 35 Li 0.33333333333333 0.66666666666667 0.50000000000000 6.941 > 19 36 Li 0.66666666666667 0.66666666666667 0.50000000000000 6.941 > 19 37 K 0.16666666666667 0.00000000000000 0.33061429372580 39.098 > 37 38 K 0.50000000000000 0.00000000000000 0.33061429372580 39.098 > 37 39 K 0.83333333333333 0.00000000000000 0.33061429372580 39.098 > 37 40 K 0.16666666666667 0.33333333333333 0.33061429372580 39.098 > 37 41 K 0.50000000000000 0.33333333333333 0.33061429372580 39.098 > 37 42 K 0.83333333333333 0.33333333333333 0.33061429372580 39.098 > 37 43 K 0.16666666666667 0.66666666666667 0.33061429372580 39.098 > 37 44 K 0.50000000000000 0.66666666666667 0.33061429372580 39.098 > 37 45 K 0.83333333333333 0.66666666666667 0.33061429372580 39.098 > 37 46 K 0.16666666666667 0.00000000000000 0.83061429372580 39.098 > 37 47 K 0.50000000000000 0.00000000000000 0.83061429372580 39.098 > 37 48 K 0.83333333333333 0.00000000000000 0.83061429372580 39.098 > 37 49 K 0.16666666666667 0.33333333333333 0.83061429372580 39.098 > 37 50 K 0.50000000000000 0.33333333333333 0.83061429372580 39.098 > 37 51 K 0.83333333333333 0.33333333333333 0.83061429372580 39.098 > 37 52 K 0.16666666666667 0.66666666666667 0.83061429372580 39.098 > 37 53 K 0.50000000000000 0.66666666666667 0.83061429372580 39.098 > 37 54 K 0.83333333333333 0.66666666666667 0.83061429372580 39.098 > 37 55 K 0.00000000000000 0.16666666666667 0.16938570627420 39.098 > 55 56 K 0.33333333333333 0.16666666666667 0.16938570627420 39.098 > 55 57 K 0.66666666666667 0.16666666666667 0.16938570627420 39.098 > 55 58 K 0.00000000000000 0.50000000000000 0.16938570627420 39.098 > 55 59 K 0.33333333333333 0.50000000000000 0.16938570627420 39.098 > 55 60 K 0.66666666666667 0.50000000000000 0.16938570627420 39.098 > 55 61 K 0.00000000000000 0.83333333333333 0.16938570627420 39.098 > 55 62 K 0.33333333333333 0.83333333333333 0.16938570627420 39.098 > 55 63 K 0.66666666666667 0.83333333333333 0.16938570627420 39.098 > 55 64 K 0.00000000000000 0.16666666666667 0.66938570627420 39.098 > 55 65 K 0.33333333333333 0.16666666666667 0.66938570627420 39.098 > 55 66 K 0.66666666666667 0.16666666666667 0.66938570627420 39.098 > 55 67 K 0.00000000000000 0.50000000000000 0.66938570627420 39.098 > 55 68 K 0.33333333333333 0.50000000000000 0.66938570627420 39.098 > 55 69 K 0.66666666666667 0.50000000000000 0.66938570627420 39.098 > 55 70 K 0.00000000000000 0.83333333333333 0.66938570627420 39.098 > 55 71 K 0.33333333333333 0.83333333333333 0.66938570627420 39.098 > 55 72 K 0.66666666666667 0.83333333333333 0.66938570627420 39.098 > 55 73 Se 0.16666666666667 0.00000000000000 0.09578813084882 78.960 > 73 74 Se 0.50000000000000 0.00000000000000 0.09578813084882 78.960 > 73 75 Se 0.83333333333333 0.00000000000000 0.09578813084882 78.960 > 73 76 Se 0.16666666666667 0.33333333333333 0.09578813084882 78.960 > 73 77 Se 0.50000000000000 0.33333333333333 0.09578813084882 78.960 > 73 78 Se 0.83333333333333 0.33333333333333 0.09578813084882 78.960 > 73 79 Se 0.16666666666667 0.66666666666667 0.09578813084882 78.960 > 73 80 Se 0.50000000000000 0.66666666666667 0.09578813084882 78.960 > 73 81 Se 0.83333333333333 0.66666666666667 0.09578813084882 78.960 > 73 82 Se 0.16666666666667 0.00000000000000 0.59578813084882 78.960 > 73 83 Se 0.50000000000000 0.00000000000000 0.59578813084882 78.960 > 73 84 Se 0.83333333333333 0.00000000000000 0.59578813084882 78.960 > 73 85 Se 0.16666666666667 0.33333333333333 0.59578813084882 78.960 > 73 86 Se 0.50000000000000 0.33333333333333 0.59578813084882 78.960 > 73 87 Se 0.83333333333333 0.33333333333333 0.59578813084882 78.960 > 73 88 Se 0.16666666666667 0.66666666666667 0.59578813084882 78.960 > 73 89 Se 0.50000000000000 0.66666666666667 0.59578813084882 78.960 > 73 90 Se 0.83333333333333 0.66666666666667 0.59578813084882 78.960 > 73 91 Se 0.00000000000000 0.16666666666667 0.40421186915118 78.960 > 91 92 Se 0.33333333333333 0.16666666666667 0.40421186915118 78.960 > 91 93 Se 0.66666666666667 0.16666666666667 0.40421186915118 78.960 > 91 94 Se 0.00000000000000 0.50000000000000 0.40421186915118 78.960 > 91 95 Se 0.33333333333333 0.50000000000000 0.40421186915118 78.960 > 91 96 Se 0.66666666666667 0.50000000000000 0.40421186915118 78.960 > 91 97 Se 0.00000000000000 0.83333333333333 0.40421186915118 78.960 > 91 98 Se 0.33333333333333 0.83333333333333 0.40421186915118 78.960 > 91 99 Se 0.66666666666667 0.83333333333333 0.40421186915118 78.960 > 91 100 Se 0.00000000000000 0.16666666666667 0.90421186915118 78.960 > 91 101 Se 0.33333333333333 0.16666666666667 0.90421186915118 78.960 > 91 102 Se 0.66666666666667 0.16666666666667 0.90421186915118 78.960 > 91 103 Se 0.00000000000000 0.50000000000000 0.90421186915118 78.960 > 91 104 Se 0.33333333333333 0.50000000000000 0.90421186915118 78.960 > 91 105 Se 0.66666666666667 0.50000000000000 0.90421186915118 78.960 > 91 106 Se 0.00000000000000 0.83333333333333 0.90421186915118 78.960 > 91 107 Se 0.33333333333333 0.83333333333333 0.90421186915118 78.960 > 91 108 Se 0.66666666666667 0.83333333333333 0.90421186915118 78.960 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3338067 0.0000000 0.0000000 0.0000000 4.3338067 0.0000000 0.0000000 0.0000000 4.0075493 -------------------------- Born effective charges -------------------------- 1 Li 1.0315878 0.0000000 0.0000000 0.0000000 1.0315878 0.0000000 0.0000000 0.0000000 0.5999854 2 Li 1.0315878 0.0000000 0.0000000 0.0000000 1.0315878 0.0000000 0.0000000 0.0000000 0.5999854 3 K 1.0818803 0.0000000 0.0000000 0.0000000 1.0818803 0.0000000 0.0000000 0.0000000 1.2101118 4 K 1.0818803 0.0000000 0.0000000 0.0000000 1.0818803 0.0000000 0.0000000 0.0000000 1.2101118 5 Se -2.1134681 0.0000000 0.0000000 0.0000000 -2.1134681 0.0000000 0.0000000 0.0000000 -1.8100971 6 Se -2.1134681 0.0000000 0.0000000 0.0000000 -2.1134681 0.0000000 0.0000000 0.0000000 -1.8100971 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 7 ] 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: 303, Lambda: 0.17 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: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 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 2.736 ( 0.000 -0.000 -0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.499 ( 0.000 0.000 0.000) 0.000 3.532 ( 0.000 0.000 0.000) 0.000 3.532 ( -0.000 0.000 0.000) 0.000 3.820 ( -0.000 0.000 -0.000) 0.000 3.820 ( -0.000 0.000 -0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 8.336 ( 0.000 -0.000 0.000) 0.000 8.336 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 9.738 ( 0.000 0.000 -0.000) 0.000 9.738 ( 0.000 0.000 0.000) 0.000 11.059 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 23.469 0.000 0.000) 23.469 0.569 ( 27.704 0.000 0.000) 27.704 0.846 ( 40.971 0.000 0.000) 40.971 2.753 ( 1.661 0.000 0.000) 1.661 2.787 ( 4.153 0.000 0.000) 4.153 3.425 ( -6.786 0.000 0.000) 6.786 3.433 ( 2.643 0.000 0.000) 2.643 3.518 ( -1.298 0.000 0.000) 1.298 3.784 ( -3.513 0.000 0.000) 3.513 3.847 ( 2.319 0.000 0.000) 2.319 3.884 ( -5.091 0.000 0.000) 5.091 4.277 ( 5.394 0.000 0.000) 5.394 8.373 ( 3.620 0.000 0.000) 3.620 8.955 ( -0.024 0.000 0.000) 0.024 9.718 ( -2.006 0.000 0.000) 2.006 9.731 ( -0.921 0.000 0.000) 0.921 9.925 ( 1.168 0.000 0.000) 1.168 10.983 ( -7.153 0.000 0.000) 7.153 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 25.531 0.000 0.000) 25.531 1.120 ( 26.465 0.000 0.000) 26.465 1.650 ( 37.813 0.000 0.000) 37.813 2.802 ( 3.076 0.000 0.000) 3.076 2.860 ( 2.280 0.000 0.000) 2.280 3.252 ( -9.455 0.000 0.000) 9.455 3.479 ( -2.528 0.000 0.000) 2.528 3.545 ( 8.669 0.000 0.000) 8.669 3.678 ( -6.891 0.000 0.000) 6.891 3.766 ( -6.646 0.000 0.000) 6.646 3.898 ( 2.328 0.000 0.000) 2.328 4.377 ( 3.989 0.000 0.000) 3.989 8.480 ( 6.728 0.000 0.000) 6.728 8.953 ( -0.132 0.000 0.000) 0.132 9.656 ( -4.016 0.000 0.000) 4.016 9.687 ( -3.824 0.000 0.000) 3.824 9.959 ( 2.191 0.000 0.000) 2.191 10.793 ( -10.688 0.000 0.000) 10.688 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 25.910 0.000 0.000) 25.910 1.640 ( 24.539 0.000 0.000) 24.539 2.361 ( 31.330 0.000 0.000) 31.330 2.874 ( 3.881 0.000 0.000) 3.881 2.878 ( -0.096 0.000 0.000) 0.096 3.071 ( -7.582 0.000 0.000) 7.582 3.417 ( -3.599 0.000 0.000) 3.599 3.507 ( -9.875 0.000 0.000) 9.875 3.605 ( -9.436 0.000 0.000) 9.436 3.766 ( 12.227 0.000 0.000) 12.227 3.925 ( 0.003 0.000 0.000) 0.003 4.431 ( 1.229 0.000 0.000) 1.229 8.641 ( 8.934 0.000 0.000) 8.934 8.952 ( 0.179 0.000 0.000) 0.179 9.555 ( -5.989 0.000 0.000) 5.989 9.563 ( -8.321 0.000 0.000) 8.321 10.013 ( 3.074 0.000 0.000) 3.074 10.581 ( -9.564 0.000 0.000) 9.564 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 23.677 0.000 0.000) 23.677 2.114 ( 22.044 0.000 0.000) 22.044 2.778 ( 2.259 0.000 0.000) 2.259 2.878 ( 0.668 0.000 0.000) 0.668 2.945 ( 2.227 0.000 0.000) 2.227 3.082 ( 15.611 0.000 0.000) 15.611 3.289 ( -10.699 0.000 0.000) 10.699 3.335 ( -4.372 0.000 0.000) 4.372 3.382 ( -12.188 0.000 0.000) 12.188 3.885 ( -4.223 0.000 0.000) 4.223 4.011 ( 11.370 0.000 0.000) 11.370 4.425 ( -1.860 0.000 0.000) 1.860 8.835 ( 10.050 0.000 0.000) 10.050 8.969 ( 1.752 0.000 0.000) 1.752 9.366 ( -10.400 0.000 0.000) 10.400 9.414 ( -7.806 0.000 0.000) 7.806 10.084 ( 3.947 0.000 0.000) 3.947 10.413 ( -7.171 0.000 0.000) 7.171 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.421 ( 17.500 0.000 0.000) 17.500 2.531 ( 18.859 0.000 0.000) 18.859 2.680 ( -8.403 0.000 0.000) 8.403 2.861 ( -12.253 0.000 0.000) 12.253 2.930 ( 5.289 0.000 0.000) 5.289 3.115 ( -12.191 0.000 0.000) 12.191 3.174 ( 0.972 0.000 0.000) 0.972 3.243 ( -4.472 0.000 0.000) 4.472 3.468 ( 16.870 0.000 0.000) 16.870 3.742 ( -10.110 0.000 0.000) 10.110 4.215 ( 8.503 0.000 0.000) 8.503 4.354 ( -5.155 0.000 0.000) 5.155 9.034 ( 4.821 0.000 0.000) 4.821 9.042 ( 10.099 0.000 0.000) 10.099 9.169 ( -8.448 0.000 0.000) 8.448 9.240 ( -9.264 0.000 0.000) 9.264 10.173 ( 4.881 0.000 0.000) 4.881 10.282 ( -5.821 0.000 0.000) 5.821 ======================= Grid point 12 (7/84) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 16.123 16.123 0.000) 22.801 0.728 ( 17.545 17.545 0.000) 24.812 1.227 ( 28.960 28.960 0.000) 40.955 2.782 ( 1.697 1.697 0.000) 2.401 2.827 ( 4.285 4.285 0.000) 6.060 3.368 ( -5.381 -5.381 0.000) 7.610 3.446 ( 1.805 1.805 0.000) 2.552 3.500 ( -1.317 -1.317 0.000) 1.863 3.771 ( -2.423 -2.423 0.000) 3.426 3.838 ( -4.115 -4.115 0.000) 5.819 3.856 ( 1.699 1.699 0.000) 2.403 4.335 ( 4.033 4.033 0.000) 5.703 8.242 ( -3.551 -3.551 0.000) 5.022 9.027 ( 2.479 2.479 0.000) 3.506 9.615 ( -6.019 -6.019 0.000) 8.512 9.800 ( 2.533 2.533 0.000) 3.582 10.008 ( 4.751 4.751 0.000) 6.720 10.915 ( -6.343 -6.343 0.000) 8.970 ======================= Grid point 13 (8/84) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 22.571 8.719 0.000) 24.196 1.173 ( 24.052 6.702 0.000) 24.968 1.863 ( 31.933 18.248 0.000) 36.779 2.819 ( 2.058 0.837 0.000) 2.221 2.917 ( 3.505 5.860 0.000) 6.828 3.227 ( -7.818 -2.345 0.000) 8.162 3.468 ( -1.946 -0.881 0.000) 2.136 3.529 ( 6.178 -1.022 0.000) 6.262 3.684 ( -5.228 -0.259 0.000) 5.234 3.731 ( -6.247 -3.364 0.000) 7.095 3.907 ( 2.668 1.177 0.000) 2.916 4.404 ( 2.439 2.025 0.000) 3.171 8.267 ( 4.679 -12.337 0.000) 13.194 9.050 ( 0.438 4.143 0.000) 4.167 9.478 ( -7.483 -10.202 0.000) 12.653 9.813 ( -1.647 4.845 0.000) 5.117 10.089 ( 3.595 10.369 0.000) 10.975 10.752 ( -8.813 -3.636 0.000) 9.533 ======================= Grid point 14 (9/84) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 24.326 4.600 0.000) 24.757 1.661 ( 23.571 2.731 0.000) 23.729 2.473 ( 26.612 9.833 0.000) 28.371 2.857 ( 1.314 -0.528 0.000) 1.416 2.967 ( 2.091 7.321 0.000) 7.614 3.083 ( -5.177 1.507 0.000) 5.392 3.414 ( -3.490 -0.126 0.000) 3.492 3.494 ( -8.960 -1.472 0.000) 9.081 3.583 ( -8.248 -2.198 0.000) 8.536 3.755 ( 10.812 -1.183 0.000) 10.876 3.944 ( 0.633 1.962 0.000) 2.062 4.429 ( -0.050 -0.333 0.000) 0.337 8.397 ( 7.598 -15.300 0.000) 17.083 9.061 ( 0.863 3.972 0.000) 4.065 9.310 ( -9.001 -13.265 0.000) 16.030 9.721 ( -7.288 4.530 0.000) 8.581 10.162 ( 3.684 13.068 0.000) 13.578 10.590 ( -6.622 1.287 0.000) 6.746 ======================= Grid point 15 (10/84) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 22.719 2.118 0.000) 22.817 2.119 ( 21.271 0.745 0.000) 21.284 2.785 ( 1.012 0.659 0.000) 1.208 2.866 ( -0.345 -0.896 0.000) 0.960 3.017 ( 2.361 6.535 0.000) 6.949 3.150 ( 13.164 6.265 0.000) 14.579 3.287 ( -10.347 -0.418 0.000) 10.355 3.308 ( -7.691 -1.442 0.000) 7.825 3.426 ( -5.015 3.186 0.000) 5.941 3.918 ( -3.238 3.044 0.000) 4.445 3.984 ( 10.726 -2.533 0.000) 11.021 4.402 ( -2.644 -2.235 0.000) 3.463 8.562 ( 8.447 -16.145 0.000) 18.221 9.096 ( 2.909 3.238 0.000) 4.353 9.117 ( -9.818 -14.724 0.000) 17.697 9.539 ( -9.971 2.727 0.000) 10.337 10.240 ( 3.916 13.973 0.000) 14.511 10.482 ( -4.345 6.744 0.000) 8.023 ======================= Grid point 16 (11/84) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 16.976 0.660 0.000) 16.989 2.512 ( 16.067 -1.459 0.000) 16.133 2.705 ( -6.218 2.150 0.000) 6.579 2.817 ( -7.317 -2.396 0.000) 7.699 3.003 ( -1.602 4.729 0.000) 4.993 3.099 ( -9.480 -1.485 0.000) 9.595 3.184 ( 1.793 1.475 0.000) 2.322 3.255 ( -3.586 2.068 0.000) 4.140 3.558 ( 13.932 7.690 0.000) 15.914 3.796 ( -8.876 5.005 0.000) 10.189 4.181 ( 8.351 -3.309 0.000) 8.982 4.320 ( -5.411 -3.223 0.000) 6.298 8.737 ( 8.733 -15.882 0.000) 18.124 8.920 ( -9.406 -15.258 0.000) 17.925 9.187 ( 6.096 2.144 0.000) 6.462 9.342 ( -8.956 1.653 0.000) 9.107 10.320 ( 3.984 13.272 0.000) 13.857 10.400 ( -3.897 10.861 0.000) 11.539 ======================= Grid point 24 (12/84) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 16.212 16.212 0.000) 22.927 1.409 ( 15.723 15.723 0.000) 22.235 2.293 ( 22.302 22.302 0.000) 31.540 2.835 ( 0.823 0.823 0.000) 1.164 3.059 ( 6.708 6.708 0.000) 9.486 3.169 ( -2.817 -2.817 0.000) 3.984 3.451 ( -0.813 -0.813 0.000) 1.150 3.518 ( -0.526 -0.526 0.000) 0.745 3.635 ( -5.897 -5.897 0.000) 8.340 3.656 ( -1.330 -1.330 0.000) 1.881 3.951 ( 2.897 2.897 0.000) 4.097 4.431 ( 0.183 0.183 0.000) 0.259 8.121 ( -2.000 -2.000 0.000) 2.828 9.083 ( -0.091 -0.091 0.000) 0.129 9.261 ( -11.051 -11.051 0.000) 15.628 9.846 ( -2.203 -2.203 0.000) 3.116 10.297 ( 9.236 9.236 0.000) 13.062 10.677 ( -2.902 -2.902 0.000) 4.104 ======================= Grid point 25 (13/84) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 19.981 10.190 0.000) 22.430 1.771 ( 19.049 8.155 0.000) 20.721 2.687 ( 13.717 9.172 0.000) 16.501 2.852 ( 0.720 0.076 0.000) 0.724 3.152 ( 2.573 10.103 0.000) 10.426 3.162 ( 4.252 7.402 0.000) 8.536 3.415 ( -4.129 0.096 0.000) 4.130 3.441 ( -7.167 -3.771 0.000) 8.099 3.513 ( -4.707 -4.665 0.000) 6.627 3.719 ( 7.483 -2.037 0.000) 7.755 4.004 ( 1.854 3.727 0.000) 4.163 4.407 ( -2.487 -2.081 0.000) 3.242 8.155 ( 4.515 -7.755 0.000) 8.973 9.034 ( -11.158 -13.643 0.000) 17.625 9.074 ( -0.362 -1.718 0.000) 1.756 9.723 ( -9.265 -4.361 0.000) 10.240 10.458 ( 6.730 14.472 0.000) 15.960 10.652 ( 0.260 4.828 0.000) 4.835 ======================= Grid point 26 (14/84) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.091 ( 19.824 5.654 0.000) 20.615 2.156 ( 18.309 3.078 0.000) 18.566 2.805 ( 0.184 1.326 0.000) 1.339 2.851 ( -1.234 -0.449 0.000) 1.313 3.184 ( 0.082 8.747 0.000) 8.747 3.244 ( -8.309 -0.438 0.000) 8.320 3.271 ( -7.760 -0.597 0.000) 7.783 3.341 ( 4.080 6.482 0.000) 7.659 3.512 ( 6.964 6.108 0.000) 9.263 3.901 ( 9.261 -4.880 0.000) 10.468 4.012 ( -1.353 5.201 0.000) 5.374 4.335 ( -4.505 -4.349 0.000) 6.262 8.278 ( 7.111 -11.198 0.000) 13.265 8.813 ( -10.457 -14.715 0.000) 18.052 9.084 ( 1.677 -3.357 0.000) 3.753 9.506 ( -11.135 -5.298 0.000) 12.331 10.573 ( 4.571 17.085 0.000) 17.686 10.668 ( 0.870 10.773 0.000) 10.808 ======================= Grid point 27 (15/84) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( 14.881 2.424 0.000) 15.077 2.489 ( 13.048 -0.520 0.000) 13.059 2.756 ( -4.898 2.716 0.000) 5.601 2.781 ( -6.118 -1.256 0.000) 6.245 3.071 ( -5.769 -0.873 0.000) 5.834 3.073 ( -5.576 2.016 0.000) 5.929 3.262 ( 3.109 6.272 0.000) 7.001 3.330 ( -3.005 4.781 0.000) 5.647 3.743 ( 11.611 9.958 0.000) 15.297 3.928 ( -6.370 7.527 0.000) 9.861 4.084 ( 7.871 -6.067 0.000) 9.937 4.227 ( -6.139 -5.891 0.000) 8.508 8.435 ( 8.242 -13.237 0.000) 15.593 8.612 ( -9.291 -14.425 0.000) 17.158 9.152 ( 5.199 -4.581 0.000) 6.929 9.297 ( -8.992 -5.257 0.000) 10.416 10.644 ( 2.471 17.052 0.000) 17.231 10.674 ( -0.479 14.808 0.000) 14.816 ======================= Grid point 36 (16/84) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 14.348 14.348 0.000) 20.291 1.983 ( 12.256 12.256 0.000) 17.332 2.804 ( 2.941 2.941 0.000) 4.159 2.858 ( 0.212 0.212 0.000) 0.300 3.334 ( 6.407 6.407 0.000) 9.061 3.345 ( -5.390 -5.390 0.000) 7.622 3.356 ( -2.229 -2.229 0.000) 3.152 3.408 ( 9.373 9.373 0.000) 13.256 3.443 ( 0.480 0.480 0.000) 0.679 3.698 ( 1.013 1.013 0.000) 1.432 4.080 ( 3.268 3.268 0.000) 4.622 4.340 ( -4.544 -4.544 0.000) 6.426 8.077 ( -0.487 -0.487 0.000) 0.689 8.766 ( -12.472 -12.472 0.000) 17.638 9.026 ( -2.361 -2.361 0.000) 3.340 9.569 ( -9.911 -9.911 0.000) 14.016 10.718 ( 10.737 10.737 0.000) 15.185 10.771 ( 6.351 6.351 0.000) 8.982 ======================= Grid point 37 (17/84) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 15.350 8.960 0.000) 17.774 2.247 ( 13.192 5.821 0.000) 14.419 2.841 ( 0.968 2.262 0.000) 2.460 2.842 ( -2.277 -0.779 0.000) 2.406 3.202 ( -8.614 -3.098 0.000) 9.154 3.226 ( -5.942 -1.109 0.000) 6.045 3.396 ( 0.568 9.304 0.000) 9.321 3.443 ( -0.036 3.134 0.000) 3.134 3.701 ( 13.991 11.609 0.000) 18.180 3.786 ( 6.897 -6.118 0.000) 9.219 4.121 ( 0.443 5.107 0.000) 5.126 4.227 ( -6.353 -6.169 0.000) 8.855 8.113 ( 3.591 -5.167 0.000) 6.292 8.534 ( -10.260 -12.440 0.000) 16.125 8.998 ( -0.062 -4.461 0.000) 4.462 9.353 ( -10.694 -9.155 0.000) 14.078 10.890 ( 6.178 13.503 0.000) 14.850 10.890 ( 5.034 10.532 0.000) 11.674 ======================= Grid point 38 (18/84) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( 10.282 1.068 0.000) 10.337 2.524 ( 10.543 4.059 0.000) 11.297 2.761 ( -4.359 -0.766 0.000) 4.426 2.813 ( -5.149 2.838 0.000) 5.880 3.071 ( -2.076 1.041 0.000) 2.322 3.114 ( -4.674 2.686 0.000) 5.391 3.407 ( 0.988 7.229 0.000) 7.296 3.431 ( -1.098 4.852 0.000) 4.975 3.938 ( 7.558 -7.959 0.000) 10.976 3.945 ( 9.557 9.255 0.000) 13.304 4.086 ( -4.145 7.381 0.000) 8.465 4.089 ( -7.090 -7.190 0.000) 10.097 8.211 ( 5.885 -8.683 0.000) 10.489 8.350 ( -7.892 -11.098 0.000) 13.618 9.034 ( 3.876 -6.358 0.000) 7.446 9.157 ( -8.105 -7.924 0.000) 11.335 10.965 ( 2.110 13.207 0.000) 13.374 10.970 ( 1.758 14.297 0.000) 14.405 ======================= Grid point 48 (19/84) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.383 ( 7.235 7.235 0.000) 10.232 2.440 ( 10.026 10.026 0.000) 14.179 2.805 ( -2.996 -2.996 0.000) 4.237 2.889 ( 1.830 1.830 0.000) 2.588 3.130 ( -3.328 -3.328 0.000) 4.706 3.214 ( -0.211 -0.211 0.000) 0.299 3.490 ( 1.706 1.706 0.000) 2.413 3.552 ( 4.112 4.112 0.000) 5.815 3.684 ( -1.661 -1.661 0.000) 2.349 3.929 ( 9.294 9.294 0.000) 13.144 4.094 ( -6.036 -6.036 0.000) 8.536 4.203 ( 2.631 2.631 0.000) 3.720 8.058 ( -0.560 -0.560 0.000) 0.791 8.315 ( -9.025 -9.025 0.000) 12.764 8.924 ( -2.341 -2.341 0.000) 3.310 9.160 ( -9.250 -9.250 0.000) 13.081 11.079 ( 7.693 7.693 0.000) 10.880 11.108 ( 7.874 7.874 0.000) 11.136 ======================= Grid point 49 (20/84) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 244 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.527 ( 6.576 1.989 0.000) 6.870 2.601 ( 2.660 2.590 0.000) 3.713 2.756 ( 1.173 0.809 0.000) 1.425 2.861 ( -5.169 1.407 0.000) 5.357 3.120 ( 2.795 3.854 0.000) 4.761 3.190 ( -2.748 4.536 0.000) 5.303 3.515 ( 0.849 3.190 0.000) 3.301 3.537 ( -1.826 5.334 0.000) 5.637 3.769 ( 6.777 -8.244 0.000) 10.672 3.913 ( -7.053 -8.223 0.000) 10.834 4.135 ( 6.115 7.495 0.000) 9.674 4.216 ( -1.605 5.077 0.000) 5.325 8.082 ( 2.765 -4.131 0.000) 4.970 8.167 ( -5.672 -6.929 0.000) 8.955 8.915 ( 1.709 -4.890 0.000) 5.180 8.998 ( -6.287 -7.275 0.000) 9.615 11.193 ( 3.353 8.943 0.000) 9.551 11.208 ( 1.989 8.927 0.000) 9.146 ======================= Grid point 60 (21/84) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.571 ( 2.169 2.169 0.000) 3.068 2.609 ( -1.297 -1.297 0.000) 1.834 2.804 ( 3.276 3.276 0.000) 4.633 2.859 ( -1.613 -1.613 0.000) 2.282 3.219 ( 5.052 5.052 0.000) 7.145 3.266 ( 1.511 1.511 0.000) 2.136 3.558 ( 1.161 1.161 0.000) 1.642 3.593 ( -2.037 -2.037 0.000) 2.880 3.662 ( 1.325 1.325 0.000) 1.874 3.755 ( -6.655 -6.655 0.000) 9.412 4.253 ( 3.726 3.726 0.000) 5.269 4.280 ( 1.019 1.019 0.000) 1.441 8.038 ( -0.286 -0.286 0.000) 0.405 8.066 ( -3.086 -3.086 0.000) 4.364 8.852 ( -1.027 -1.027 0.000) 1.452 8.881 ( -3.822 -3.822 0.000) 5.406 11.320 ( 3.402 3.402 0.000) 4.811 11.327 ( 2.738 2.738 0.000) 3.872 ======================= Grid point 121 (22/84) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 0.000 0.000 20.757) 20.757 0.426 ( 0.000 0.000 20.757) 20.757 0.730 ( -0.000 -0.000 36.358) 36.358 2.667 ( 0.000 0.000 -6.519) 6.519 2.667 ( 0.000 0.000 -6.519) 6.519 3.402 ( 0.000 0.000 -9.722) 9.722 3.558 ( 0.000 0.000 2.265) 2.265 3.558 ( 0.000 0.000 2.265) 2.265 3.825 ( -0.000 0.000 0.514) 0.514 3.825 ( 0.000 0.000 0.514) 0.514 3.958 ( 0.000 0.000 0.745) 0.745 4.789 ( 0.000 0.000 0.457) 0.457 8.337 ( 0.000 0.000 0.052) 0.052 8.337 ( 0.000 0.000 0.052) 0.052 8.955 ( 0.000 0.000 0.035) 0.035 9.737 ( -0.000 -0.000 -0.079) 0.079 9.737 ( 0.000 0.000 -0.079) 0.079 11.446 ( 0.000 0.000 -0.301) 0.301 ======================= Grid point 122 (23/84) ======================= q-point: ( 0.09 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 14.898 0.000 14.500) 20.789 0.706 ( 21.873 0.000 12.101) 24.997 1.113 ( 30.958 0.000 22.016) 37.988 2.687 ( 1.998 0.000 -6.198) 6.512 2.748 ( 5.405 0.000 -6.285) 8.290 3.361 ( -5.977 0.000 -2.542) 6.495 3.391 ( -4.613 0.000 -3.833) 5.998 3.541 ( -1.656 0.000 1.940) 2.551 3.791 ( -3.328 0.000 0.685) 3.398 3.811 ( -1.416 0.000 -0.610) 1.542 4.023 ( 2.175 0.000 3.969) 4.526 4.466 ( -9.573 0.000 13.413) 16.478 8.374 ( 3.619 0.000 0.050) 3.619 8.917 ( 3.635 0.000 -5.731) 6.787 9.231 ( 35.106 0.000 -31.005) 46.838 9.717 ( -1.998 0.000 -0.072) 1.999 9.734 ( -0.556 0.000 0.120) 0.569 11.216 ( -16.052 0.000 8.450) 18.140 ======================= Grid point 123 (24/84) ======================= q-point: ( 0.18 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 21.842 0.000 4.343) 22.270 1.189 ( 24.455 0.000 6.446) 25.291 1.795 ( 33.893 0.000 12.372) 36.080 2.746 ( 3.714 0.000 -5.273) 6.449 2.816 ( 1.041 0.000 -6.124) 6.211 3.209 ( -7.385 0.000 -1.043) 7.459 3.433 ( 5.850 0.000 -7.765) 9.722 3.490 ( -3.400 0.000 0.871) 3.510 3.692 ( -6.362 0.000 1.299) 6.493 3.761 ( -2.820 0.000 -1.063) 3.014 4.041 ( 0.498 0.000 8.692) 8.706 4.412 ( 0.685 0.000 3.870) 3.931 8.480 ( 6.725 0.000 0.045) 6.725 8.939 ( 0.425 0.000 -1.278) 1.347 9.656 ( -4.003 0.000 -0.052) 4.004 9.664 ( 4.861 0.000 -10.692) 11.745 9.721 ( 4.738 0.000 -9.141) 10.296 10.907 ( -13.959 0.000 7.829) 16.004 ======================= Grid point 124 (25/84) ======================= q-point: ( 0.27 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 24.094 0.000 -1.364) 24.132 1.678 ( 23.481 0.000 3.725) 23.775 2.409 ( 23.102 0.000 1.949) 23.184 2.834 ( 4.793 0.000 -3.823) 6.131 2.847 ( 5.539 0.000 -1.856) 5.842 3.068 ( -6.261 0.000 0.728) 6.303 3.398 ( -5.849 0.000 -1.248) 5.981 3.477 ( -4.600 0.000 -7.803) 9.058 3.541 ( -8.159 0.000 2.656) 8.581 3.796 ( 8.035 0.000 -0.157) 8.037 4.044 ( -0.591 0.000 9.100) 9.119 4.428 ( 0.301 0.000 0.081) 0.312 8.641 ( 8.931 0.000 0.040) 8.931 8.947 ( 0.439 0.000 -0.463) 0.638 9.554 ( -5.975 0.000 -0.026) 5.975 9.566 ( -8.380 0.000 0.185) 8.382 9.889 ( 7.231 0.000 -10.588) 12.822 10.657 ( -10.630 0.000 6.306) 12.360 ======================= Grid point 125 (26/84) ======================= q-point: ( 0.36 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 22.518 0.000 -4.578) 22.979 2.135 ( 21.347 0.000 2.065) 21.447 2.604 ( 0.513 0.000 -11.424) 11.436 2.928 ( 3.548 0.000 -1.776) 3.967 2.962 ( -3.766 0.000 0.467) 3.795 3.167 ( 20.496 0.000 10.019) 22.814 3.242 ( -9.028 0.000 -2.810) 9.455 3.304 ( -10.250 0.000 -5.852) 11.803 3.384 ( -6.941 0.000 2.979) 7.553 3.956 ( 0.384 0.000 3.131) 3.154 4.046 ( 5.973 0.000 5.041) 7.816 4.414 ( -1.816 0.000 -0.897) 2.025 8.836 ( 10.047 0.000 0.034) 10.047 8.966 ( 1.787 0.000 -0.215) 1.800 9.365 ( -10.553 0.000 -0.052) 10.553 9.414 ( -7.795 0.000 -0.002) 7.795 10.025 ( 6.502 0.000 -5.245) 8.354 10.468 ( -8.244 0.000 4.972) 9.627 ======================= Grid point 126 (27/84) ======================= q-point: ( 0.45 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.341 ( 16.174 0.000 -7.090) 17.660 2.540 ( 18.351 0.000 0.893) 18.373 2.557 ( -5.341 0.000 -9.973) 11.313 2.862 ( -11.956 0.000 0.119) 11.956 2.933 ( 1.792 0.000 -1.010) 2.057 3.064 ( -10.542 0.000 -3.949) 11.258 3.154 ( 2.594 0.000 -1.673) 3.087 3.254 ( -5.958 0.000 0.805) 6.012 3.569 ( 16.502 0.000 8.972) 18.784 3.835 ( -9.756 0.000 7.798) 12.490 4.219 ( 7.973 0.000 0.334) 7.980 4.348 ( -4.732 0.000 -0.526) 4.761 9.031 ( 4.801 0.000 -0.239) 4.807 9.042 ( 10.094 0.000 0.027) 10.094 9.167 ( -8.502 0.000 -0.233) 8.505 9.240 ( -9.256 0.000 0.016) 9.256 10.162 ( 7.014 0.000 -1.022) 7.088 10.310 ( -7.508 0.000 2.531) 7.923 ======================= Grid point 133 (28/84) ======================= q-point: ( 0.09 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 12.636 12.636 11.339) 21.164 0.856 ( 15.470 15.470 11.620) 24.773 1.392 ( 23.966 23.966 14.795) 36.981 2.753 ( 4.079 4.079 -6.856) 8.960 2.754 ( 1.961 1.961 -4.859) 5.595 3.302 ( -5.087 -5.087 -1.243) 7.301 3.375 ( 0.284 0.284 -7.393) 7.404 3.535 ( -0.903 -0.903 3.091) 3.344 3.712 ( -4.855 -4.855 -0.996) 6.938 3.856 ( 1.483 1.483 0.010) 2.097 4.020 ( -0.907 -0.907 7.203) 7.317 4.422 ( -1.854 -1.854 8.064) 8.480 8.252 ( -3.268 -3.268 0.905) 4.709 9.019 ( 2.244 2.244 -0.735) 3.258 9.528 ( 20.607 20.607 -30.559) 42.228 9.615 ( -5.969 -5.969 0.021) 8.442 9.806 ( 2.994 2.994 -0.006) 4.234 11.086 ( -10.694 -10.694 8.791) 17.493 ======================= Grid point 134 (29/84) ======================= q-point: ( 0.18 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 19.026 9.420 4.708) 21.746 1.263 ( 22.426 7.372 8.036) 24.937 1.952 ( 28.771 14.292 7.764) 33.050 2.788 ( 2.643 2.305 -3.835) 5.197 2.846 ( 3.282 4.428 -6.995) 8.905 3.184 ( -6.195 -2.282 -1.694) 6.816 3.432 ( 4.275 -0.118 -8.110) 9.168 3.495 ( -3.082 0.543 2.302) 3.885 3.615 ( -3.829 -4.982 0.367) 6.294 3.836 ( -3.561 4.872 0.885) 6.100 4.011 ( 0.720 -3.075 8.931) 9.473 4.414 ( 0.336 0.040 1.430) 1.470 8.277 ( 4.534 -11.734 0.879) 12.610 9.040 ( 0.519 4.110 -0.973) 4.256 9.480 ( -7.406 -10.163 0.142) 12.576 9.796 ( 1.533 6.376 -5.070) 8.289 9.882 ( 8.427 12.258 -12.710) 19.566 10.854 ( -11.085 -4.626 7.307) 14.059 ======================= Grid point 135 (30/84) ======================= q-point: ( 0.27 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 22.201 5.276 -0.610) 22.827 1.725 ( 22.512 4.290 5.363) 23.537 2.460 ( 17.539 4.584 -2.799) 18.343 2.885 ( 7.833 4.030 0.898) 8.855 2.911 ( 5.377 6.847 -3.217) 9.281 3.064 ( -5.243 -0.016 -0.671) 5.286 3.364 ( -8.353 -3.429 -4.999) 10.321 3.466 ( -2.745 0.240 -1.731) 3.254 3.575 ( -4.406 1.660 2.246) 5.217 3.810 ( 4.992 1.382 0.888) 5.256 4.028 ( 0.271 -1.353 7.752) 7.874 4.414 ( -0.564 -1.397 -1.127) 1.881 8.404 ( 7.475 -14.913 0.620) 16.693 9.053 ( 1.015 3.862 -0.698) 4.054 9.313 ( -8.984 -13.219 0.231) 15.985 9.719 ( -7.188 4.420 -0.220) 8.441 10.049 ( 7.138 13.914 -9.754) 18.431 10.661 ( -7.677 0.906 5.975) 9.770 ======================= Grid point 136 (31/84) ======================= q-point: ( 0.36 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( 21.356 2.294 -4.081) 21.863 2.163 ( 20.368 2.436 3.491) 20.808 2.611 ( 0.830 0.760 -11.090) 11.147 2.965 ( -3.148 0.647 2.509) 4.077 2.984 ( 3.232 4.820 -3.295) 6.674 3.164 ( -9.872 -4.374 -5.425) 12.084 3.224 ( 15.538 5.397 7.237) 17.970 3.394 ( -5.747 5.528 -2.095) 8.245 3.407 ( -6.209 2.110 4.234) 7.806 3.960 ( 2.803 0.377 0.862) 2.957 4.028 ( 3.768 -1.548 6.155) 7.381 4.385 ( -2.331 -2.744 -1.444) 3.879 8.567 ( 8.350 -15.947 0.424) 18.006 9.090 ( 2.342 2.290 -0.526) 3.317 9.121 ( -9.188 -13.733 0.244) 16.525 9.538 ( -9.929 2.764 -0.083) 10.307 10.182 ( 6.172 14.036 -5.167) 16.181 10.532 ( -5.539 6.208 4.426) 9.424 ======================= Grid point 137 (32/84) ======================= q-point: ( 0.45 0.09 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 16.042 0.781 -6.875) 17.470 2.526 ( 10.050 -0.591 -0.572) 10.084 2.584 ( 1.064 1.773 -7.528) 7.806 2.835 ( -11.801 -1.866 0.757) 11.972 2.987 ( 0.909 3.737 -1.947) 4.311 3.073 ( -2.670 2.109 -1.776) 3.839 3.202 ( -3.168 3.672 -0.257) 4.857 3.262 ( -4.954 1.243 1.169) 5.239 3.627 ( 14.623 5.403 6.648) 16.948 3.865 ( -8.631 2.940 6.049) 10.942 4.187 ( 7.704 -3.141 0.522) 8.337 4.314 ( -4.816 -3.320 -0.631) 5.884 8.739 ( 8.644 -15.746 0.242) 17.964 8.922 ( -9.380 -15.120 0.117) 17.794 9.184 ( 6.196 2.172 -0.234) 6.570 9.341 ( -9.001 1.731 -0.075) 9.167 10.305 ( 5.920 12.919 -1.407) 14.280 10.421 ( -5.537 10.290 1.904) 11.839 ======================= Grid point 145 (33/84) ======================= q-point: ( 0.18 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.339 ( 15.124 15.124 3.724) 21.711 1.494 ( 15.164 15.164 8.126) 22.933 2.298 ( 17.354 17.354 -0.446) 24.547 2.846 ( 4.855 4.855 0.688) 6.901 2.970 ( 6.123 6.123 -7.887) 11.712 3.126 ( -3.029 -3.029 -2.569) 4.995 3.407 ( -3.825 -3.825 -9.637) 11.051 3.510 ( -0.021 -0.021 4.972) 4.972 3.541 ( 0.162 0.162 1.575) 1.592 3.912 ( -3.715 -3.715 11.785) 12.903 3.941 ( 2.639 2.639 -1.012) 3.867 4.406 ( -1.027 -1.027 -2.052) 2.514 8.136 ( -2.056 -2.056 1.378) 3.217 9.073 ( 0.030 0.030 -0.963) 0.964 9.264 ( -11.004 -11.004 0.231) 15.563 9.841 ( -2.011 -2.011 -0.588) 2.904 10.150 ( 12.321 12.321 -12.059) 21.191 10.757 ( -3.940 -3.940 6.254) 8.376 ======================= Grid point 146 (34/84) ======================= q-point: ( 0.27 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 17.754 11.064 0.611) 20.928 1.848 ( 18.796 7.981 6.907) 21.557 2.561 ( 7.509 4.583 -9.106) 12.661 2.984 ( 3.722 2.421 8.308) 9.420 3.062 ( 2.732 7.860 -7.289) 11.062 3.131 ( 8.886 9.031 -2.488) 12.912 3.272 ( -8.504 -5.331 -7.813) 12.719 3.493 ( -1.135 2.308 3.377) 4.245 3.581 ( -0.854 -1.072 4.261) 4.476 3.830 ( -0.059 -0.578 6.655) 6.681 4.012 ( 2.486 0.731 1.524) 3.006 4.369 ( -2.515 -3.040 -3.431) 5.229 8.166 ( 4.246 -7.764 1.005) 8.906 9.037 ( -11.069 -13.512 0.255) 17.469 9.067 ( -0.240 -1.663 -0.588) 1.780 9.721 ( -9.126 -4.290 -0.182) 10.086 10.364 ( 8.838 15.434 -8.170) 19.572 10.711 ( -0.786 4.112 4.972) 6.500 ======================= Grid point 147 (35/84) ======================= q-point: ( 0.36 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( 17.917 6.352 -2.901) 19.230 2.225 ( 17.590 3.638 5.383) 18.752 2.639 ( 1.204 2.131 -10.032) 10.326 2.967 ( -3.121 -0.237 4.767) 5.703 3.081 ( -7.927 -3.443 -7.284) 11.303 3.126 ( 2.618 8.019 -5.456) 10.046 3.369 ( 4.284 7.881 4.280) 9.939 3.446 ( -9.191 1.154 7.222) 11.746 3.518 ( 8.215 7.263 0.761) 10.991 3.935 ( 7.786 -3.654 1.847) 8.797 4.027 ( -1.126 2.426 2.538) 3.688 4.306 ( -3.629 -4.900 -2.644) 6.646 8.284 ( 6.919 -11.262 0.559) 13.230 8.816 ( -10.486 -14.733 0.239) 18.085 9.081 ( 1.815 -3.180 -0.285) 3.673 9.507 ( -11.062 -5.266 0.017) 12.252 10.516 ( 6.245 17.144 -5.039) 18.929 10.705 ( -0.389 10.085 3.163) 10.577 ======================= Grid point 148 (36/84) ======================= q-point: ( 0.45 0.18 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 14.531 2.792 -6.241) 16.060 2.524 ( 8.637 0.482 1.622) 8.801 2.624 ( -0.696 2.251 -7.894) 8.238 2.798 ( -11.380 -1.664 0.581) 11.515 3.044 ( 3.987 2.250 1.333) 4.768 3.166 ( -3.101 5.679 0.926) 6.537 3.270 ( -2.688 3.342 2.120) 4.784 3.329 ( -4.289 5.101 -0.261) 6.670 3.769 ( 11.649 8.105 2.784) 14.462 3.951 ( -6.143 5.275 2.079) 8.360 4.095 ( 7.038 -5.667 1.162) 9.110 4.219 ( -5.095 -5.820 -0.745) 7.771 8.438 ( 8.156 -13.315 0.299) 15.618 8.615 ( -9.284 -14.474 0.207) 17.197 9.151 ( 5.292 -4.469 -0.072) 6.927 9.298 ( -9.023 -5.221 0.056) 10.425 10.621 ( 4.080 16.675 -2.126) 17.298 10.682 ( -1.990 14.203 0.711) 14.359 ======================= Grid point 157 (37/84) ======================= q-point: ( 0.27 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.934 ( 13.509 13.509 0.134) 19.106 2.052 ( 11.951 11.951 6.694) 18.179 2.641 ( 3.441 3.441 -9.705) 10.857 2.988 ( -0.624 -0.624 5.510) 5.580 3.144 ( -6.698 -6.698 -8.693) 12.857 3.208 ( 5.148 5.148 -8.933) 11.524 3.393 ( 14.550 14.550 0.980) 20.600 3.541 ( -2.484 -2.484 6.324) 7.234 3.547 ( 1.907 1.907 6.735) 7.255 3.787 ( -1.701 -1.701 7.898) 8.256 4.061 ( 3.106 3.106 -1.888) 4.781 4.291 ( -4.540 -4.540 -4.604) 7.901 8.085 ( -0.739 -0.739 0.705) 1.261 8.769 ( -12.530 -12.530 0.233) 17.722 9.024 ( -2.151 -2.151 -0.197) 3.048 9.568 ( -9.856 -9.856 -0.062) 13.939 10.643 ( 11.685 11.685 -6.458) 17.743 10.814 ( 5.449 5.449 3.495) 8.462 ======================= Grid point 158 (38/84) ======================= q-point: ( 0.36 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( 13.120 9.176 -2.437) 16.195 2.315 ( 13.114 5.295 5.725) 15.258 2.696 ( 1.479 3.225 -8.452) 9.167 2.939 ( -6.446 -3.161 1.983) 7.448 3.038 ( -0.923 0.051 -3.779) 3.890 3.281 ( 2.674 6.496 -6.979) 9.902 3.440 ( -6.619 -1.607 8.753) 11.091 3.519 ( -3.158 6.923 4.726) 8.958 3.705 ( 13.359 10.273 0.802) 16.871 3.834 ( 5.785 -5.556 4.190) 9.049 4.102 ( 0.155 4.112 -1.851) 4.512 4.193 ( -4.690 -5.930 -3.146) 8.189 8.116 ( 3.390 -5.394 0.249) 6.376 8.535 ( -10.345 -12.582 0.083) 16.289 8.998 ( 0.012 -4.302 0.072) 4.302 9.353 ( -10.655 -9.164 0.021) 14.054 10.835 ( 7.266 13.687 -4.637) 16.175 10.913 ( 3.882 9.824 1.644) 10.691 ======================= Grid point 159 (39/84) ======================= q-point: ( 0.45 0.27 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( 11.254 4.577 -5.545) 13.355 2.545 ( 7.796 1.522 3.287) 8.596 2.677 ( -2.875 2.830 -8.510) 9.418 2.767 ( -8.811 -1.546 0.809) 8.982 3.099 ( 6.050 3.430 4.255) 8.154 3.255 ( -8.103 3.255 7.439) 11.472 3.363 ( 2.989 5.196 -3.138) 6.766 3.443 ( -4.119 5.682 0.105) 7.019 3.922 ( 7.603 1.900 -0.057) 7.837 3.979 ( 7.462 -1.216 1.785) 7.768 4.049 ( -4.571 0.127 -1.644) 4.859 4.109 ( -4.428 -0.608 0.338) 4.482 8.211 ( 5.814 -8.907 -0.011) 10.637 8.350 ( -7.926 -11.301 -0.044) 13.803 9.036 ( 3.869 -6.279 0.120) 7.376 9.158 ( -8.080 -7.917 0.085) 11.312 10.939 ( 3.052 14.034 -2.628) 14.601 10.962 ( 0.771 12.697 -0.481) 12.729 ======================= Grid point 169 (40/84) ======================= q-point: ( 0.36 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 8.981 8.981 -4.156) 13.364 2.440 ( 6.973 6.973 5.618) 11.349 2.750 ( 1.397 1.397 -7.337) 7.598 2.847 ( -5.396 -5.396 -1.218) 7.728 3.079 ( 3.778 3.778 1.938) 5.683 3.380 ( 3.478 3.478 -7.286) 8.791 3.395 ( -2.573 -2.573 9.560) 10.229 3.646 ( 2.493 2.493 5.706) 6.707 3.698 ( -2.776 -2.776 1.561) 4.225 3.930 ( 8.715 8.715 0.074) 12.325 4.068 ( -5.008 -5.008 -2.362) 7.466 4.181 ( 2.606 2.606 -2.208) 4.297 8.056 ( -0.763 -0.763 -0.185) 1.095 8.313 ( -9.194 -9.194 -0.230) 13.004 8.927 ( -2.314 -2.314 0.249) 3.283 9.160 ( -9.223 -9.223 0.033) 13.044 11.060 ( 8.327 8.327 -3.518) 12.290 11.086 ( 6.874 6.874 -0.334) 9.727 ======================= Grid point 170 (41/84) ======================= q-point: ( 0.45 0.36 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 6.754 4.669 -3.176) 8.804 2.583 ( 5.867 2.265 2.310) 6.699 2.729 ( -3.961 1.566 -9.935) 10.809 2.734 ( -4.476 -1.357 1.691) 4.974 3.189 ( 6.646 5.437 5.983) 10.465 3.319 ( -5.305 3.125 8.445) 10.451 3.449 ( 3.755 3.016 -4.986) 6.932 3.544 ( -5.666 3.744 -0.740) 6.832 3.797 ( 6.069 -7.150 2.688) 9.756 3.918 ( -5.747 -6.841 0.663) 8.959 4.122 ( 5.910 6.950 -1.229) 9.205 4.197 ( -1.312 4.601 -1.816) 5.117 8.077 ( 2.683 -4.362 -0.468) 5.142 8.162 ( -5.744 -7.157 -0.477) 9.189 8.918 ( 1.664 -4.865 0.218) 5.146 8.999 ( -6.234 -7.246 0.116) 9.559 11.174 ( 2.948 8.822 -2.387) 9.603 11.181 ( 2.258 8.544 -1.952) 9.051 ======================= Grid point 181 (42/84) ======================= q-point: ( 0.45 0.45 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 2.041 2.041 4.738) 5.548 2.639 ( 1.325 1.325 0.319) 1.901 2.711 ( 0.435 0.435 -4.990) 5.027 2.740 ( -0.933 -0.933 -8.997) 9.093 3.309 ( 5.718 5.718 7.083) 10.750 3.369 ( 0.727 0.727 7.385) 7.456 3.489 ( 1.603 1.603 -5.202) 5.675 3.550 ( -3.538 -3.538 -3.371) 6.033 3.720 ( 0.958 0.958 4.139) 4.355 3.792 ( -5.227 -5.227 3.057) 7.999 4.233 ( 3.520 3.520 -1.932) 5.340 4.258 ( 1.033 1.033 -2.160) 2.608 8.030 ( -0.390 -0.390 -0.807) 0.977 8.058 ( -3.185 -3.185 -0.811) 4.576 8.855 ( -1.037 -1.037 0.230) 1.484 8.883 ( -3.787 -3.787 0.184) 5.359 11.295 ( 3.105 3.105 -2.378) 4.993 11.298 ( 2.858 2.858 -2.621) 4.817 ======================= Grid point 242 (43/84) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 0.000 0.000 16.750) 16.750 0.805 ( -0.000 -0.000 16.750) 16.750 1.433 ( 0.000 0.000 34.128) 34.128 2.506 ( 0.000 0.000 -8.803) 8.803 2.506 ( 0.000 0.000 -8.803) 8.803 3.120 ( 0.000 0.000 -18.347) 18.347 3.604 ( -0.000 0.000 2.074) 2.074 3.604 ( 0.000 0.000 2.074) 2.074 3.839 ( 0.000 0.000 0.771) 0.771 3.839 ( 0.000 0.000 0.771) 0.771 3.979 ( 0.000 -0.000 1.250) 1.250 4.798 ( 0.000 0.000 0.342) 0.342 8.338 ( 0.000 0.000 0.064) 0.064 8.338 ( -0.000 0.000 0.064) 0.064 8.956 ( 0.000 0.000 0.043) 0.043 9.735 ( 0.000 0.000 -0.099) 0.099 9.735 ( 0.000 0.000 -0.099) 0.099 11.439 ( 0.000 0.000 -0.374) 0.374 ======================= Grid point 243 (44/84) ======================= q-point: ( 0.09 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 10.187 0.000 18.097) 20.767 0.974 ( 15.048 0.000 13.349) 20.116 1.587 ( 16.287 0.000 23.804) 28.843 2.535 ( 2.767 0.000 -8.364) 8.810 2.572 ( 4.662 0.000 -9.413) 10.505 3.140 ( 3.043 0.000 -15.243) 15.544 3.453 ( -10.737 0.000 4.584) 11.675 3.580 ( -2.391 0.000 1.706) 2.937 3.800 ( -3.471 0.000 -0.668) 3.534 3.809 ( -2.906 0.000 0.994) 3.071 4.064 ( 5.326 0.000 1.164) 5.452 4.653 ( -9.356 0.000 5.585) 10.896 8.375 ( 3.615 0.000 0.062) 3.615 8.692 ( 23.047 0.000 -10.283) 25.237 9.002 ( 6.865 0.000 -2.185) 7.204 9.715 ( -1.981 0.000 -0.090) 1.983 9.736 ( -0.227 0.000 0.103) 0.249 11.306 ( -11.596 0.000 2.207) 11.804 ======================= Grid point 244 (45/84) ======================= q-point: ( 0.18 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( 13.005 0.000 14.290) 19.322 1.347 ( 20.435 0.000 8.605) 22.173 2.023 ( 22.215 0.000 6.583) 23.170 2.616 ( 5.146 0.000 -7.120) 8.785 2.653 ( 4.939 0.000 -5.988) 7.762 3.220 ( -3.385 0.000 -4.708) 5.799 3.307 ( 3.621 0.000 0.484) 3.653 3.506 ( -4.908 0.000 0.659) 4.952 3.716 ( -3.641 0.000 -3.468) 5.028 3.723 ( -5.468 0.000 1.610) 5.701 4.149 ( 2.898 0.000 2.608) 3.898 4.518 ( -4.176 0.000 5.593) 6.980 8.481 ( 6.719 0.000 0.057) 6.719 8.906 ( 2.721 0.000 -2.043) 3.402 9.332 ( 18.990 0.000 -13.658) 23.392 9.655 ( -3.975 0.000 -0.064) 3.975 9.704 ( -3.500 0.000 0.194) 3.506 11.037 ( -13.483 0.000 5.074) 14.406 ======================= Grid point 245 (46/84) ======================= q-point: ( 0.27 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 17.867 0.000 5.657) 18.741 1.773 ( 20.998 0.000 5.263) 21.647 2.310 ( 5.505 0.000 -11.959) 13.165 2.739 ( 6.778 0.000 -5.242) 8.569 2.884 ( 14.836 0.000 5.168) 15.710 3.118 ( -0.693 0.000 3.559) 3.625 3.362 ( -3.759 0.000 -2.854) 4.720 3.378 ( -7.695 0.000 -0.709) 7.727 3.592 ( -7.261 0.000 2.266) 7.607 3.751 ( 8.430 0.000 -4.397) 9.508 4.184 ( 0.572 0.000 4.104) 4.144 4.456 ( -2.427 0.000 2.983) 3.846 8.642 ( 8.924 0.000 0.050) 8.924 8.937 ( 1.008 0.000 -0.453) 1.105 9.554 ( -5.945 0.000 -0.032) 5.945 9.566 ( -7.167 0.000 -0.409) 7.178 9.667 ( 11.609 0.000 -10.181) 15.441 10.788 ( -10.934 0.000 6.213) 12.576 ======================= Grid point 246 (47/84) ======================= q-point: ( 0.36 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 18.223 0.000 -1.416) 18.278 2.188 ( 19.612 0.000 2.916) 19.828 2.360 ( 0.991 0.000 -12.816) 12.854 2.880 ( 6.463 0.000 -2.747) 7.023 2.925 ( -3.741 0.000 -2.672) 4.598 3.197 ( -9.673 0.000 -1.663) 9.815 3.198 ( -9.708 0.000 -4.049) 10.518 3.412 ( 19.706 0.000 12.655) 23.420 3.435 ( -8.087 0.000 2.060) 8.345 3.957 ( 9.084 0.000 -2.117) 9.328 4.173 ( -1.137 0.000 5.283) 5.404 4.405 ( -2.773 0.000 0.567) 2.831 8.837 ( 10.039 0.000 0.042) 10.039 8.962 ( 1.828 0.000 -0.182) 1.837 9.363 ( -10.830 0.000 -0.209) 10.832 9.414 ( -7.770 0.000 -0.003) 7.770 9.907 ( 11.436 0.000 -5.864) 12.852 10.580 ( -10.005 0.000 5.601) 11.466 ======================= Grid point 247 (48/84) ======================= q-point: ( 0.45 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 12.661 0.000 -6.788) 14.366 2.350 ( -3.054 0.000 -9.942) 10.400 2.563 ( 17.098 0.000 1.203) 17.140 2.865 ( -11.234 0.000 0.141) 11.235 2.885 ( 1.099 0.000 -3.128) 3.316 2.994 ( -8.998 0.000 -2.764) 9.413 3.118 ( 5.183 0.000 -1.741) 5.468 3.268 ( -8.182 0.000 0.575) 8.202 3.768 ( 14.529 0.000 10.070) 17.678 3.988 ( -6.542 0.000 6.424) 9.168 4.223 ( 6.067 0.000 -0.000) 6.067 4.335 ( -4.412 0.000 -0.711) 4.469 9.026 ( 4.712 0.000 -0.266) 4.720 9.043 ( 10.084 0.000 0.033) 10.084 9.160 ( -8.556 0.000 -0.339) 8.562 9.240 ( -9.240 0.000 0.019) 9.240 10.139 ( 11.453 0.000 -1.095) 11.505 10.369 ( -10.933 0.000 3.003) 11.338 ======================= Grid point 254 (49/84) ======================= q-point: ( 0.09 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 8.504 8.504 16.373) 20.315 1.124 ( 13.052 13.052 13.806) 23.050 1.722 ( 13.603 13.603 15.996) 25.019 2.584 ( 3.694 3.694 -9.308) 10.673 2.603 ( 3.226 3.226 -7.867) 9.095 3.167 ( 3.059 3.059 -12.882) 13.590 3.350 ( -7.096 -7.096 4.079) 10.833 3.601 ( -0.013 -0.013 3.190) 3.190 3.701 ( -5.607 -5.607 -0.532) 7.947 3.855 ( 0.849 0.849 -0.091) 1.204 4.088 ( 1.783 1.783 1.127) 2.761 4.576 ( -5.741 -5.741 6.096) 10.153 8.272 ( -2.673 -2.673 0.967) 3.902 9.003 ( 1.747 1.747 -0.777) 2.591 9.066 ( 23.463 23.463 -15.562) 36.650 9.616 ( -5.859 -5.859 0.025) 8.286 9.809 ( 2.906 2.906 0.095) 4.111 11.201 ( -9.332 -9.332 3.532) 13.662 ======================= Grid point 255 (50/84) ======================= q-point: ( 0.18 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( 12.225 7.862 12.668) 19.280 1.454 ( 18.571 9.582 10.312) 23.303 2.077 ( 17.725 5.463 1.435) 18.604 2.671 ( 4.378 4.486 -9.209) 11.140 2.700 ( 8.007 5.079 -2.285) 9.754 3.181 ( -5.275 -3.528 -2.293) 6.748 3.304 ( 4.748 0.188 -1.992) 5.152 3.537 ( -5.419 1.662 1.460) 5.854 3.628 ( -1.021 -3.029 0.284) 3.209 3.826 ( -3.706 5.152 -1.018) 6.428 4.125 ( 1.826 -2.352 2.263) 3.740 4.476 ( -3.791 -3.700 4.357) 6.859 8.297 ( 4.250 -10.490 0.976) 11.360 9.018 ( 0.748 4.091 -1.068) 4.293 9.482 ( -6.022 -8.539 -0.555) 10.464 9.515 ( 17.043 14.609 -13.440) 26.163 9.827 ( -1.528 5.126 -0.258) 5.355 10.983 ( -10.898 -4.782 5.298) 13.027 ======================= Grid point 256 (51/84) ======================= q-point: ( 0.27 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.552 ( 16.450 6.014 5.660) 18.407 1.849 ( 19.772 6.820 6.640) 21.944 2.316 ( 5.776 0.900 -11.514) 12.913 2.773 ( 5.955 3.686 -6.630) 9.644 2.955 ( 10.820 5.701 1.819) 12.364 3.102 ( 3.155 -0.671 3.655) 4.875 3.293 ( -6.300 -4.177 0.098) 7.560 3.448 ( -4.470 4.563 -0.553) 6.411 3.630 ( -3.480 2.633 2.590) 5.075 3.777 ( 4.257 2.864 -3.707) 6.329 4.156 ( 0.931 -2.726 3.513) 4.543 4.415 ( -2.550 -3.944 1.873) 5.057 8.418 ( 7.238 -14.090 0.715) 15.857 9.037 ( 1.320 3.589 -0.745) 3.895 9.318 ( -8.993 -13.085 0.204) 15.879 9.712 ( -5.708 4.749 -0.609) 7.451 9.841 ( 10.856 14.647 -9.794) 20.696 10.787 ( -8.255 0.318 5.997) 10.208 ======================= Grid point 257 (52/84) ======================= q-point: ( 0.36 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.899 ( 16.865 3.315 -0.940) 17.213 2.240 ( 18.119 4.510 3.668) 19.029 2.381 ( 1.793 2.074 -11.493) 11.816 2.897 ( 4.370 2.265 -4.779) 6.861 2.954 ( -0.621 1.940 -2.619) 3.318 3.099 ( -9.875 -4.009 -0.517) 10.671 3.311 ( -8.003 5.649 -2.445) 10.096 3.445 ( 12.249 3.906 8.911) 15.643 3.484 ( -2.888 3.949 4.150) 6.416 3.947 ( 8.387 -0.805 -1.922) 8.642 4.156 ( -0.707 -1.680 4.783) 5.119 4.364 ( -2.648 -4.021 -0.035) 4.815 8.577 ( 8.155 -15.515 0.530) 17.536 9.079 ( 2.725 2.427 -0.459) 3.679 9.124 ( -9.455 -13.777 0.057) 16.709 9.536 ( -9.859 2.866 -0.108) 10.267 10.065 ( 10.540 14.069 -5.886) 18.538 10.632 ( -7.574 5.076 5.004) 10.401 ======================= Grid point 258 (53/84) ======================= q-point: ( 0.45 0.09 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( 12.136 1.265 -6.532) 13.840 2.362 ( -3.377 1.250 -9.681) 10.329 2.591 ( 14.938 2.357 2.835) 15.387 2.857 ( -11.318 -0.549 1.358) 11.412 2.927 ( 2.867 4.098 -3.378) 6.035 3.035 ( -1.861 3.768 -2.121) 4.708 3.164 ( -0.492 4.180 -2.796) 5.052 3.292 ( -8.575 2.227 1.315) 8.956 3.788 ( 13.459 1.971 8.545) 16.064 3.988 ( -5.521 0.003 5.157) 7.555 4.197 ( 5.327 -2.458 0.466) 5.886 4.299 ( -4.030 -3.498 -0.753) 5.390 8.745 ( 8.418 -15.443 0.302) 17.591 8.924 ( -9.303 -14.827 0.103) 17.504 9.179 ( 6.430 2.237 -0.291) 6.814 9.339 ( -9.092 1.897 -0.101) 9.288 10.273 ( 9.955 12.111 -1.593) 15.758 10.466 ( -8.888 9.040 2.272) 12.879 ======================= Grid point 266 (54/84) ======================= q-point: ( 0.18 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.464 ( 11.874 11.874 8.901) 19.005 1.701 ( 14.296 14.296 11.830) 23.424 2.224 ( 7.807 7.807 -7.778) 13.506 2.782 ( 5.619 5.619 -10.410) 13.096 2.863 ( 11.604 11.604 1.859) 16.515 3.100 ( -3.912 -3.912 -1.639) 5.771 3.294 ( -2.236 -2.236 -0.410) 3.189 3.553 ( 1.406 1.406 -0.849) 2.163 3.618 ( 0.974 0.974 5.456) 5.628 3.911 ( 1.883 1.883 -2.074) 3.375 4.063 ( -2.570 -2.570 2.774) 4.572 4.388 ( -4.474 -4.474 1.209) 6.441 8.167 ( -2.151 -2.151 1.550) 3.414 9.051 ( 0.278 0.278 -1.063) 1.133 9.269 ( -10.901 -10.901 0.284) 15.419 9.810 ( 4.320 4.320 -3.738) 7.162 9.917 ( 9.952 9.952 -8.648) 16.519 10.881 ( -4.351 -4.351 5.643) 8.349 ======================= Grid point 267 (55/84) ======================= q-point: ( 0.27 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 13.586 10.438 4.487) 17.710 2.020 ( 16.539 9.525 9.717) 21.417 2.359 ( 5.265 3.358 -11.038) 12.682 2.884 ( 4.838 6.627 -9.512) 12.562 3.007 ( -2.648 -1.080 -4.192) 5.075 3.157 ( 4.535 1.860 -1.529) 5.135 3.237 ( 6.260 3.489 8.833) 11.375 3.551 ( -2.899 5.364 2.157) 6.467 3.667 ( 1.669 0.803 4.220) 4.609 3.869 ( -2.494 5.601 -1.980) 6.443 4.076 ( 2.432 -4.996 2.447) 6.071 4.307 ( -3.408 -6.268 -1.390) 7.269 8.189 ( 3.705 -7.777 1.166) 8.693 9.043 ( -10.096 -12.298 0.251) 15.913 9.054 ( -0.806 -2.451 -0.612) 2.652 9.717 ( -8.901 -4.164 -0.098) 9.827 10.181 ( 12.224 16.951 -9.227) 22.845 10.819 ( -2.035 2.925 5.268) 6.360 ======================= Grid point 268 (56/84) ======================= q-point: ( 0.36 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 13.353 6.719 -0.815) 14.970 2.344 ( 13.869 5.473 4.858) 15.682 2.442 ( 3.546 3.720 -7.856) 9.388 2.962 ( -0.450 1.571 -5.343) 5.587 2.994 ( 5.043 3.877 -5.362) 8.319 3.044 ( -6.732 -1.066 2.144) 7.145 3.435 ( -6.216 6.520 0.484) 9.021 3.550 ( -2.598 5.000 4.576) 7.259 3.581 ( 8.254 6.075 5.307) 11.541 3.935 ( 6.151 -0.152 -1.314) 6.291 4.109 ( 0.433 -2.807 3.636) 4.614 4.250 ( -2.311 -6.801 -2.028) 7.464 8.297 ( 6.519 -11.405 0.689) 13.155 8.821 ( -10.566 -14.752 0.249) 18.147 9.074 ( 2.104 -2.785 -0.340) 3.508 9.507 ( -10.923 -5.204 0.018) 12.099 10.400 ( 9.504 17.247 -5.956) 20.573 10.776 ( -2.684 8.542 3.613) 9.655 ======================= Grid point 269 (57/84) ======================= q-point: ( 0.45 0.18 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 10.300 3.229 -6.172) 12.435 2.401 ( -4.199 2.536 -9.101) 10.339 2.642 ( 11.454 2.444 5.650) 13.004 2.849 ( -9.241 -0.160 4.194) 10.149 3.043 ( 6.756 6.528 -2.896) 9.831 3.129 ( 5.015 5.256 -1.970) 7.527 3.273 ( -6.940 6.083 -3.198) 9.767 3.353 ( -9.503 3.712 2.704) 10.555 3.849 ( 10.739 3.978 4.749) 12.398 3.994 ( -2.715 0.689 1.713) 3.283 4.129 ( 3.194 -4.070 1.979) 5.539 4.200 ( -2.962 -5.803 -0.894) 6.577 8.445 ( 7.942 -13.493 0.371) 15.661 8.619 ( -9.246 -14.572 0.216) 17.260 9.150 ( 5.501 -4.218 -0.087) 6.932 9.299 ( -9.085 -5.132 0.065) 10.434 10.571 ( 7.395 15.842 -2.544) 17.667 10.698 ( -5.061 12.808 0.832) 13.797 ======================= Grid point 278 (58/84) ======================= q-point: ( 0.27 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 10.883 10.883 1.561) 15.469 2.232 ( 11.362 11.362 10.936) 19.437 2.444 ( 4.538 4.538 -9.878) 11.780 2.976 ( -1.250 -1.250 -4.276) 4.627 3.011 ( 5.443 5.443 -10.771) 13.239 3.096 ( -4.116 -4.116 1.782) 6.087 3.456 ( 13.531 13.531 5.008) 19.780 3.626 ( -0.630 -0.630 2.763) 2.903 3.680 ( 1.951 1.951 6.590) 7.145 3.939 ( -2.991 -2.991 5.607) 7.024 4.006 ( 2.728 2.728 -3.639) 5.303 4.183 ( -5.253 -5.253 -5.051) 8.983 8.101 ( -1.269 -1.269 0.837) 1.980 8.775 ( -12.661 -12.661 0.291) 17.907 9.019 ( -1.707 -1.707 -0.214) 2.423 9.567 ( -9.777 -9.777 -0.063) 13.827 10.493 ( 13.468 13.468 -7.716) 20.550 10.893 ( 3.763 3.763 3.958) 6.632 ======================= Grid point 279 (59/84) ======================= q-point: ( 0.36 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 9.390 7.695 -2.275) 12.352 2.461 ( 9.207 6.075 6.147) 12.628 2.518 ( 3.241 3.385 -5.998) 7.612 2.954 ( -2.790 -1.325 1.565) 3.463 3.042 ( 1.361 1.973 1.166) 2.665 3.117 ( 5.396 5.663 -9.163) 12.048 3.539 ( -6.579 1.956 1.498) 7.026 3.635 ( -7.060 5.012 6.175) 10.635 3.737 ( 12.143 8.569 2.331) 15.044 3.920 ( 3.021 -3.306 3.389) 5.617 4.062 ( 0.401 -0.780 -1.394) 1.648 4.117 ( -0.727 -4.910 -4.073) 6.421 8.122 ( 2.950 -5.901 0.310) 6.604 8.537 ( -10.549 -12.880 0.090) 16.649 9.000 ( 0.169 -3.951 0.093) 3.956 9.353 ( -10.563 -9.189 0.011) 14.001 10.725 ( 9.395 14.222 -5.752) 17.990 10.951 ( 1.646 8.108 1.995) 8.511 ======================= Grid point 280 (60/84) ======================= q-point: ( 0.45 0.27 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 7.771 4.587 -6.162) 10.927 2.461 ( -4.659 3.150 -8.656) 10.323 2.687 ( 8.975 1.957 7.378) 11.782 2.847 ( -6.774 -0.237 6.076) 9.103 3.167 ( 9.130 5.780 1.275) 10.881 3.245 ( 6.916 5.682 -5.022) 10.263 3.378 ( -8.434 3.579 -0.273) 9.166 3.444 ( -9.986 5.108 2.011) 11.395 3.937 ( 6.513 2.993 1.252) 7.277 3.997 ( 2.014 -1.481 0.009) 2.500 4.047 ( 0.580 -3.345 1.484) 3.705 4.104 ( -2.053 -1.228 -0.638) 2.476 8.211 ( 5.640 -9.414 -0.019) 10.975 8.349 ( -7.998 -11.742 -0.077) 14.207 9.039 ( 3.856 -6.100 0.154) 7.219 9.160 ( -8.013 -7.902 0.107) 11.254 10.876 ( 5.549 13.565 -3.297) 15.022 10.951 ( -1.805 11.413 -0.556) 11.568 ======================= Grid point 290 (61/84) ======================= q-point: ( 0.36 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.302 ( 6.720 6.720 -4.469) 10.501 2.555 ( 0.418 0.418 -9.614) 9.632 2.593 ( 6.183 6.183 9.352) 12.804 2.911 ( -2.981 -2.981 5.747) 7.128 3.129 ( 6.712 6.712 1.910) 9.683 3.220 ( 4.794 4.794 -8.827) 11.130 3.516 ( -3.298 -3.298 1.938) 5.050 3.750 ( -5.203 -5.203 3.502) 8.149 3.757 ( 1.622 1.622 5.405) 5.872 3.932 ( 7.343 7.343 0.159) 10.386 4.021 ( -2.241 -2.241 -1.728) 3.609 4.120 ( 2.664 2.664 -3.717) 5.293 8.051 ( -1.225 -1.225 -0.233) 1.748 8.308 ( -9.572 -9.572 -0.287) 13.540 8.933 ( -2.251 -2.251 0.311) 3.199 9.161 ( -9.158 -9.158 0.026) 12.952 10.966 ( 9.434 9.434 -4.995) 14.246 11.087 ( 4.957 4.957 0.180) 7.013 ======================= Grid point 291 (62/84) ======================= q-point: ( 0.45 0.36 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 5.514 4.755 -6.610) 9.834 2.521 ( -3.457 2.507 -8.565) 9.571 2.719 ( 5.966 1.203 7.690) 9.807 2.831 ( -4.883 -1.505 6.695) 8.422 3.292 ( 7.887 6.405 2.157) 10.387 3.337 ( 7.723 3.391 -4.621) 9.618 3.423 ( -5.532 0.994 -0.332) 5.630 3.538 ( -10.829 3.576 2.280) 11.629 3.864 ( 4.627 -5.638 3.685) 8.172 3.943 ( -3.205 -4.157 1.844) 5.563 4.091 ( 5.131 5.412 -1.774) 7.665 4.149 ( -0.463 3.475 -2.873) 4.532 8.065 ( 2.496 -4.882 -0.594) 5.515 8.150 ( -5.910 -7.663 -0.601) 9.697 8.923 ( 1.563 -4.808 0.278) 5.063 9.002 ( -6.104 -7.183 0.143) 9.428 11.106 ( 4.358 8.859 -3.619) 10.515 11.145 ( 0.552 7.368 -1.786) 7.601 ======================= Grid point 302 (63/84) ======================= q-point: ( 0.45 0.45 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( 3.338 3.338 -7.521) 8.880 2.549 ( -0.069 -0.069 -8.451) 8.452 2.744 ( 1.617 1.617 7.318) 7.667 2.788 ( -2.444 -2.444 6.738) 7.573 3.374 ( 2.261 2.261 -6.173) 6.952 3.414 ( -1.111 -1.111 -3.247) 3.606 3.446 ( 6.261 6.261 4.853) 10.097 3.553 ( -2.884 -2.884 4.894) 6.370 3.802 ( 0.560 0.560 3.977) 4.055 3.859 ( -3.943 -3.943 3.481) 6.574 4.182 ( 2.984 2.984 -2.900) 5.121 4.201 ( 1.109 1.109 -3.283) 3.639 8.010 ( -0.617 -0.617 -1.013) 1.337 8.038 ( -3.408 -3.408 -1.013) 4.925 8.860 ( -1.063 -1.063 0.289) 1.531 8.887 ( -3.706 -3.706 0.226) 5.246 11.231 ( 3.368 3.368 -3.441) 5.876 11.243 ( 2.195 2.195 -2.792) 4.175 ======================= Grid point 363 (64/84) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -0.000 -0.000 7.213) 7.213 1.055 ( -0.000 -0.000 7.213) 7.213 2.063 ( 0.000 0.000 27.969) 27.969 2.360 ( 0.000 0.000 -4.635) 4.635 2.360 ( 0.000 0.000 -4.635) 4.635 2.697 ( 0.000 0.000 -22.752) 22.752 3.632 ( 0.000 0.000 0.731) 0.731 3.632 ( 0.000 0.000 0.731) 0.731 3.852 ( 0.000 0.000 0.390) 0.390 3.852 ( 0.000 0.000 0.390) 0.390 4.000 ( 0.000 0.000 0.617) 0.617 4.802 ( 0.000 0.000 0.084) 0.084 8.339 ( -0.000 0.000 0.029) 0.029 8.339 ( 0.000 0.000 0.029) 0.029 8.956 ( 0.000 0.000 0.019) 0.019 9.734 ( 0.000 0.000 -0.044) 0.044 9.734 ( -0.000 0.000 -0.044) 0.044 11.433 ( 0.000 0.000 -0.166) 0.166 ======================= Grid point 364 (65/84) ======================= q-point: ( 0.09 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 11.702 0.000 6.194) 13.240 1.242 ( 14.681 0.000 9.348) 17.404 1.953 ( -5.246 0.000 9.422) 10.784 2.396 ( 3.494 0.000 -4.387) 5.609 2.492 ( 8.036 0.000 5.448) 9.709 2.798 ( 10.428 0.000 -18.026) 20.825 3.524 ( -8.121 0.000 2.060) 8.378 3.603 ( -2.911 0.000 0.583) 2.969 3.787 ( -5.985 0.000 -0.481) 6.004 3.825 ( -2.589 0.000 0.483) 2.634 4.080 ( 5.598 0.000 0.395) 5.612 4.717 ( -6.528 0.000 1.333) 6.663 8.376 ( 3.612 0.000 0.028) 3.612 8.571 ( 18.764 0.000 -2.661) 18.951 8.982 ( 3.084 0.000 -0.356) 3.105 9.714 ( -1.967 0.000 -0.040) 1.967 9.737 ( -0.036 0.000 0.020) 0.041 11.331 ( -9.214 0.000 0.553) 9.231 ======================= Grid point 365 (66/84) ======================= q-point: ( 0.18 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 17.417 0.000 4.346) 17.951 1.498 ( 9.473 0.000 16.026) 18.616 1.938 ( 2.941 0.000 -11.862) 12.221 2.499 ( 6.466 0.000 -3.696) 7.448 2.706 ( 15.033 0.000 8.388) 17.215 3.037 ( 8.906 0.000 -9.603) 13.097 3.396 ( -1.776 0.000 4.262) 4.617 3.515 ( -5.765 0.000 0.207) 5.769 3.638 ( -7.548 0.000 -3.475) 8.310 3.748 ( -5.006 0.000 0.695) 5.054 4.176 ( 3.513 0.000 0.525) 3.552 4.598 ( -4.739 0.000 2.131) 5.196 8.482 ( 6.714 0.000 0.025) 6.714 8.867 ( 6.651 0.000 -1.414) 6.799 9.162 ( 15.864 0.000 -3.853) 16.325 9.654 ( -3.952 0.000 -0.029) 3.952 9.706 ( -3.694 0.000 0.030) 3.695 11.106 ( -11.778 0.000 1.790) 11.913 ======================= Grid point 366 (67/84) ======================= q-point: ( 0.27 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 9.901 0.000 12.692) 16.097 1.860 ( 18.768 0.000 2.735) 18.967 2.016 ( 4.424 0.000 -15.645) 16.259 2.653 ( 8.518 0.000 -2.687) 8.931 2.983 ( 0.246 0.000 3.721) 3.729 3.137 ( 11.460 0.000 -1.553) 11.565 3.370 ( -8.463 0.000 -0.209) 8.465 3.415 ( -1.351 0.000 6.978) 7.107 3.624 ( -7.090 0.000 0.847) 7.140 3.627 ( 10.566 0.000 -7.287) 12.835 4.222 ( 1.220 0.000 0.587) 1.354 4.516 ( -3.733 0.000 2.001) 4.235 8.643 ( 8.918 0.000 0.022) 8.918 8.930 ( 1.523 0.000 -0.181) 1.534 9.504 ( 15.725 0.000 -3.856) 16.191 9.553 ( -5.921 0.000 -0.014) 5.921 9.575 ( -8.693 0.000 -0.428) 8.704 10.880 ( -10.488 0.000 2.544) 10.792 ======================= Grid point 367 (68/84) ======================= q-point: ( 0.36 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 10.968 0.000 4.319) 11.788 2.122 ( 5.714 0.000 -9.810) 11.352 2.236 ( 17.954 0.000 1.486) 18.015 2.834 ( 8.793 0.000 -1.456) 8.913 2.884 ( -5.397 0.000 -1.156) 5.519 3.144 ( -8.465 0.000 -1.359) 8.573 3.176 ( -10.225 0.000 -0.503) 10.237 3.463 ( -8.685 0.000 0.722) 8.715 3.633 ( 17.455 0.000 8.438) 19.388 3.884 ( 12.188 0.000 -4.476) 12.984 4.228 ( -0.586 0.000 0.865) 1.045 4.433 ( -4.591 0.000 1.366) 4.790 8.837 ( 10.033 0.000 0.019) 10.033 8.960 ( 1.831 0.000 -0.052) 1.831 9.359 ( -11.010 0.000 -0.138) 11.011 9.414 ( -7.750 0.000 -0.001) 7.750 9.819 ( 15.013 0.000 -2.495) 15.218 10.665 ( -11.156 0.000 2.398) 11.411 ======================= Grid point 368 (69/84) ======================= q-point: ( 0.45 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 8.207 0.000 -1.977) 8.442 2.196 ( -0.096 0.000 -4.669) 4.670 2.582 ( 15.943 0.000 0.576) 15.954 2.835 ( 1.830 0.000 -1.453) 2.336 2.867 ( -10.574 0.000 0.059) 10.574 2.957 ( -8.838 0.000 -0.999) 8.894 3.092 ( 6.918 0.000 -0.746) 6.958 3.276 ( -9.554 0.000 0.190) 9.556 3.936 ( 11.382 0.000 5.962) 12.849 4.056 ( 1.838 0.000 0.212) 1.850 4.222 ( 2.145 0.000 0.020) 2.145 4.326 ( -5.909 0.000 -0.159) 5.911 9.022 ( 4.598 0.000 -0.108) 4.599 9.043 ( 10.076 0.000 0.015) 10.076 9.155 ( -8.537 0.000 -0.167) 8.539 9.241 ( -9.226 0.000 0.009) 9.226 10.123 ( 14.857 0.000 -0.454) 14.864 10.414 ( -13.511 0.000 1.313) 13.575 ======================= Grid point 375 (70/84) ======================= q-point: ( 0.09 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 9.662 9.662 9.907) 16.878 1.344 ( 12.334 12.334 6.827) 18.731 1.918 ( -1.470 -1.470 2.447) 3.211 2.427 ( 3.165 3.165 -5.118) 6.799 2.563 ( 6.113 6.113 5.316) 10.149 2.891 ( 8.647 8.647 -13.168) 17.970 3.418 ( -6.396 -6.396 2.057) 9.276 3.648 ( 0.867 0.867 1.319) 1.801 3.690 ( -6.611 -6.611 -0.423) 9.359 3.853 ( 0.101 0.101 -0.103) 0.176 4.097 ( 1.642 1.642 0.101) 2.324 4.653 ( -5.236 -5.236 1.783) 7.616 8.286 ( -2.248 -2.248 0.366) 3.199 8.877 ( 20.778 20.778 -4.391) 29.711 8.992 ( 1.390 1.390 -0.289) 1.987 9.616 ( -5.771 -5.771 0.011) 8.162 9.809 ( 2.888 2.888 0.001) 4.084 11.245 ( -7.821 -7.821 1.049) 11.111 ======================= Grid point 376 (71/84) ======================= q-point: ( 0.18 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 9.613 4.987 13.139) 17.027 1.631 ( 14.988 11.820 6.728) 20.239 1.949 ( 4.196 1.467 -11.468) 12.300 2.521 ( 5.980 2.397 -4.732) 7.993 2.763 ( 14.289 5.433 6.254) 16.517 3.054 ( 3.513 0.730 -7.014) 7.878 3.352 ( 2.316 -0.925 3.213) 4.067 3.543 ( -6.848 -3.725 -0.693) 7.826 3.623 ( -3.058 4.706 -0.412) 5.628 3.812 ( -4.120 3.888 -0.306) 5.673 4.139 ( 2.226 -3.387 -0.028) 4.053 4.547 ( -4.677 -4.696 2.039) 6.934 8.311 ( 4.064 -9.590 0.376) 10.423 9.002 ( 1.059 4.303 -0.440) 4.453 9.319 ( 19.906 16.438 -5.002) 26.296 9.486 ( -7.179 -9.994 0.049) 12.305 9.823 ( -2.031 4.633 -0.112) 5.060 11.056 ( -9.652 -4.353 1.962) 10.768 ======================= Grid point 377 (72/84) ======================= q-point: ( 0.27 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 9.634 4.361 11.017) 15.271 1.957 ( 16.383 8.687 3.032) 18.790 2.051 ( 5.992 3.794 -13.090) 14.887 2.666 ( 8.033 1.366 -3.389) 8.825 2.976 ( -2.895 -1.017 0.519) 3.112 3.130 ( 11.036 -0.009 -0.143) 11.037 3.392 ( 1.097 -1.180 6.821) 7.009 3.439 ( -6.266 5.837 -0.301) 8.569 3.645 ( 7.183 3.004 -2.863) 8.296 3.697 ( -5.031 5.091 -1.599) 7.334 4.179 ( 1.587 -4.127 -0.009) 4.422 4.464 ( -3.670 -4.967 1.868) 6.452 8.429 ( 7.103 -13.474 0.288) 15.234 9.027 ( 1.519 3.349 -0.285) 3.688 9.321 ( -9.051 -12.965 0.071) 15.812 9.675 ( 13.682 14.297 -3.009) 20.016 9.724 ( -5.697 5.529 -1.277) 8.041 10.876 ( -8.149 0.038 2.481) 8.519 ======================= Grid point 378 (73/84) ======================= q-point: ( 0.36 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 9.978 2.995 3.636) 11.035 2.154 ( 5.613 3.170 -8.368) 10.564 2.318 ( 16.829 7.557 1.978) 18.554 2.819 ( 3.883 -0.650 -2.460) 4.643 2.908 ( 1.300 1.608 -1.383) 2.487 3.113 ( -7.650 -1.682 1.056) 7.903 3.257 ( -10.528 6.544 -2.045) 12.563 3.513 ( -9.302 4.430 1.048) 10.356 3.645 ( 16.623 1.183 7.160) 18.138 3.886 ( 10.978 0.288 -3.598) 11.556 4.198 ( 0.153 -2.877 0.349) 2.902 4.387 ( -4.144 -4.508 1.356) 6.271 8.585 ( 8.030 -15.181 0.235) 17.175 9.073 ( 3.300 2.862 -0.160) 4.371 9.124 ( -9.967 -14.138 -0.033) 17.298 9.534 ( -9.853 2.966 -0.045) 10.289 9.976 ( 13.780 13.968 -2.539) 19.785 10.707 ( -8.954 4.263 2.154) 10.148 ======================= Grid point 379 (74/84) ======================= q-point: ( 0.45 0.09 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( 7.700 1.462 -1.968) 8.081 2.213 ( -0.928 1.687 -4.469) 4.866 2.647 ( 15.061 5.800 2.178) 16.285 2.837 ( 2.007 1.412 -2.399) 3.432 2.925 ( -8.940 2.900 2.731) 9.788 2.986 ( -6.549 4.164 -2.898) 8.285 3.117 ( 5.503 2.457 -1.414) 6.190 3.309 ( -10.364 3.103 0.442) 10.827 3.932 ( 10.665 -0.319 5.057) 11.808 4.041 ( 1.761 -1.361 0.188) 2.234 4.202 ( 1.974 -1.909 0.001) 2.746 4.292 ( -5.160 -3.281 0.047) 6.115 8.750 ( 8.211 -15.202 0.134) 17.278 8.925 ( -9.227 -14.608 0.032) 17.278 9.174 ( 6.629 2.295 -0.130) 7.016 9.338 ( -9.152 2.022 -0.047) 9.373 10.249 ( 13.078 11.441 -0.680) 17.390 10.500 ( -11.441 8.081 1.002) 14.042 ======================= Grid point 387 (75/84) ======================= q-point: ( 0.18 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 7.997 7.997 11.102) 15.848 1.911 ( 14.409 14.409 7.363) 21.667 2.014 ( 5.048 5.048 -11.412) 13.461 2.596 ( 4.811 4.811 -6.611) 9.487 2.926 ( 9.825 9.825 3.810) 14.408 3.032 ( -2.008 -2.008 -4.059) 4.954 3.376 ( 0.080 0.080 6.497) 6.498 3.498 ( 2.831 2.831 -4.754) 6.215 3.711 ( 2.229 2.229 3.325) 4.582 3.865 ( 0.586 0.586 -2.063) 2.223 4.062 ( -2.930 -2.930 -1.019) 4.267 4.431 ( -6.048 -6.048 1.725) 8.726 8.190 ( -2.192 -2.192 0.621) 3.161 9.036 ( 0.448 0.448 -0.415) 0.757 9.273 ( -10.821 -10.821 0.125) 15.303 9.697 ( 18.067 18.067 -4.190) 25.892 9.850 ( -2.262 -2.262 -0.763) 3.288 10.963 ( -4.087 -4.087 2.273) 6.211 ======================= Grid point 388 (76/84) ======================= q-point: ( 0.27 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 8.596 7.001 6.864) 13.039 2.129 ( 6.825 7.227 -7.624) 12.527 2.212 ( 14.234 11.751 4.873) 19.090 2.712 ( 6.474 3.226 -6.378) 9.644 2.942 ( -3.181 -1.916 -1.770) 4.114 3.138 ( 3.238 0.310 -0.258) 3.263 3.408 ( 8.599 3.587 6.194) 11.188 3.573 ( -1.998 6.662 0.128) 6.956 3.732 ( 3.048 4.893 1.751) 6.024 3.810 ( -4.645 5.750 -2.452) 7.787 4.066 ( 2.630 -6.567 -1.660) 7.266 4.324 ( -4.202 -8.495 1.444) 9.587 8.207 ( 3.340 -7.770 0.484) 8.472 9.043 ( -0.232 -1.653 -0.177) 1.679 9.049 ( -10.419 -12.756 0.040) 16.471 9.718 ( -9.062 -4.265 0.088) 10.016 10.040 ( 14.657 17.891 -4.086) 23.486 10.898 ( -2.692 2.234 2.235) 4.152 ======================= Grid point 389 (77/84) ======================= q-point: ( 0.36 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( 7.867 5.108 1.633) 9.521 2.248 ( 4.052 5.694 -5.842) 9.109 2.506 ( 14.419 9.885 5.567) 18.347 2.827 ( 3.225 1.858 -5.832) 6.919 2.942 ( 5.640 1.839 -1.035) 6.022 3.087 ( -5.411 -0.915 1.570) 5.708 3.413 ( -10.945 7.986 -1.316) 13.613 3.620 ( -9.574 5.653 1.813) 11.265 3.687 ( 13.998 3.190 4.115) 14.935 3.901 ( 7.650 1.264 -1.689) 7.936 4.122 ( 2.189 -4.243 -0.980) 4.874 4.256 ( -2.803 -8.178 1.303) 8.743 8.308 ( 6.233 -11.518 0.303) 13.100 8.825 ( -10.646 -14.751 0.096) 18.192 9.069 ( 2.315 -2.469 -0.146) 3.388 9.507 ( -10.847 -5.165 0.010) 12.014 10.309 ( 12.007 17.206 -2.623) 21.145 10.831 ( -4.362 7.405 1.575) 8.738 ======================= Grid point 390 (78/84) ======================= q-point: ( 0.45 0.18 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.165 ( 6.503 3.236 -2.059) 7.550 2.264 ( -2.577 3.124 -3.985) 5.681 2.772 ( 10.717 5.296 7.127) 13.917 2.906 ( 3.422 4.974 -3.585) 7.022 2.969 ( -2.451 2.735 0.678) 3.735 3.109 ( 2.327 6.054 -0.826) 6.539 3.197 ( -3.367 5.614 -3.164) 7.271 3.392 ( -11.944 4.750 0.993) 12.893 3.930 ( 8.680 0.396 2.719) 9.105 4.010 ( 1.574 -1.351 0.035) 2.075 4.150 ( 1.344 -2.980 -0.010) 3.269 4.199 ( -2.885 -5.631 0.605) 6.356 8.451 ( 7.748 -13.637 0.164) 15.685 8.622 ( -9.195 -14.641 0.081) 17.289 9.148 ( 5.667 -4.016 -0.038) 6.945 9.300 ( -9.124 -5.054 0.027) 10.431 10.532 ( 10.009 15.135 -1.117) 18.179 10.711 ( -7.453 11.709 0.374) 13.885 ======================= Grid point 399 (79/84) ======================= q-point: ( 0.27 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 7.082 7.082 2.493) 10.322 2.276 ( 6.591 6.591 -5.846) 11.003 2.456 ( 11.747 11.747 10.108) 19.447 2.796 ( 4.966 4.966 -9.752) 12.017 2.918 ( 0.264 0.264 -1.443) 1.491 3.125 ( -1.745 -1.745 0.883) 2.621 3.551 ( 10.052 10.052 3.371) 14.610 3.660 ( -0.421 -0.421 0.788) 0.988 3.807 ( 1.876 1.876 6.056) 6.611 3.919 ( 2.432 2.432 -5.069) 6.125 3.961 ( -0.113 -0.113 -1.890) 1.897 4.146 ( -7.724 -7.724 0.614) 10.941 8.114 ( -1.654 -1.654 0.357) 2.366 8.779 ( -12.765 -12.765 0.129) 18.053 9.016 ( -1.382 -1.382 -0.083) 1.957 9.566 ( -9.780 -9.780 -0.014) 13.831 10.374 ( 14.746 14.746 -3.426) 21.134 10.953 ( 2.584 2.584 1.720) 4.039 ======================= Grid point 400 (80/84) ======================= q-point: ( 0.36 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.129 ( 6.093 5.720 -0.345) 8.364 2.360 ( 1.212 4.601 -4.336) 6.437 2.681 ( 10.027 6.852 10.887) 16.310 2.905 ( 5.833 5.634 -10.134) 12.979 2.995 ( 7.491 3.825 0.410) 8.421 3.072 ( -2.806 -0.580 1.351) 3.168 3.534 ( -9.873 2.579 -0.981) 10.252 3.731 ( -8.060 5.253 2.918) 10.054 3.782 ( 9.370 6.040 1.522) 11.251 3.943 ( 3.302 2.804 -0.294) 4.342 4.047 ( 4.060 -2.533 -1.993) 5.184 4.067 ( -0.417 -9.743 0.699) 9.777 8.126 ( 2.609 -6.303 0.137) 6.823 8.538 ( -10.726 -13.099 0.036) 16.930 9.002 ( 0.288 -3.678 0.042) 3.690 9.353 ( -10.488 -9.215 0.001) 13.961 10.636 ( 11.069 14.545 -2.565) 18.457 10.982 ( -0.072 6.839 0.883) 6.897 ======================= Grid point 401 (81/84) ======================= q-point: ( 0.45 0.27 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( 5.147 4.346 -2.243) 7.100 2.333 ( -3.345 3.472 -3.571) 6.000 2.848 ( 6.588 2.305 7.674) 10.374 2.964 ( -4.641 0.822 4.090) 6.241 3.080 ( 9.812 6.660 -6.532) 13.539 3.221 ( 10.756 5.752 0.416) 12.204 3.316 ( -9.744 4.725 -3.359) 11.338 3.494 ( -12.874 5.216 1.586) 13.980 3.956 ( 5.704 2.026 0.481) 6.072 3.997 ( 1.120 0.083 0.121) 1.129 4.077 ( 0.947 -5.649 1.081) 5.829 4.093 ( 0.258 -2.174 -0.371) 2.221 8.210 ( 5.488 -9.824 -0.011) 11.253 8.347 ( -8.052 -12.082 -0.042) 14.520 9.041 ( 3.850 -5.955 0.070) 7.092 9.162 ( -7.949 -7.890 0.048) 11.200 10.826 ( 7.573 13.132 -1.465) 15.230 10.942 ( -3.873 10.423 -0.240) 11.122 ======================= Grid point 411 (82/84) ======================= q-point: ( 0.36 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 5.090 5.090 -1.557) 7.365 2.414 ( 0.687 0.687 -3.939) 4.057 2.790 ( 4.282 4.282 9.620) 11.368 3.024 ( -2.229 -2.229 4.241) 5.284 3.036 ( 6.940 6.940 -9.132) 13.406 3.146 ( 8.945 8.945 0.039) 12.650 3.500 ( -5.211 -5.211 -1.794) 7.584 3.809 ( -5.323 -5.323 1.766) 7.732 3.851 ( 0.605 0.605 3.442) 3.547 3.936 ( 5.758 5.758 0.202) 8.145 4.005 ( -0.064 -0.064 -0.143) 0.169 4.047 ( 3.217 3.217 -2.967) 5.431 8.048 ( -1.601 -1.601 -0.104) 2.267 8.303 ( -9.876 -9.876 -0.127) 13.967 8.938 ( -2.196 -2.196 0.138) 3.109 9.161 ( -9.101 -9.101 0.007) 12.870 10.889 ( 10.247 10.247 -2.237) 14.664 11.090 ( 3.509 3.509 0.090) 4.963 ======================= Grid point 412 (83/84) ======================= q-point: ( 0.45 0.36 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 424 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( 3.912 4.183 -2.532) 6.262 2.396 ( -2.221 2.565 -3.417) 4.815 2.871 ( 4.007 0.308 6.194) 7.384 2.955 ( -4.065 -1.548 4.524) 6.276 3.190 ( 8.137 4.161 -5.506) 10.670 3.351 ( -0.068 3.688 -1.419) 3.952 3.368 ( 3.477 3.843 -0.592) 5.216 3.596 ( -11.440 4.430 1.943) 12.421 3.927 ( 3.510 -4.789 2.193) 6.329 3.981 ( -1.671 -2.382 1.507) 3.277 4.058 ( 4.204 3.735 -1.263) 5.763 4.096 ( 0.610 2.450 -1.930) 3.178 8.056 ( 2.344 -5.300 -0.268) 5.801 8.141 ( -6.050 -8.063 -0.270) 10.084 8.927 ( 1.482 -4.762 0.126) 4.989 9.004 ( -5.991 -7.135 0.063) 9.317 11.051 ( 5.620 8.799 -1.616) 10.565 11.117 ( -0.941 6.506 -0.787) 6.621 ======================= Grid point 423 (84/84) ======================= q-point: ( 0.45 0.45 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.46e-03 1.46e-03 1.64e-04 1.64e-04 4.63e-04 4.63e-04 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 2.560 2.560 -2.972) 4.684 2.428 ( 0.289 0.289 -3.322) 3.347 2.878 ( 0.795 0.795 4.862) 4.990 2.912 ( -2.319 -2.319 4.401) 5.488 3.262 ( 3.203 3.203 -4.157) 6.147 3.324 ( -2.724 -2.724 -3.592) 5.267 3.521 ( 7.512 7.512 2.001) 10.810 3.633 ( -2.176 -2.176 2.237) 3.805 3.867 ( 0.184 0.184 2.058) 2.075 3.917 ( -3.478 -3.478 1.898) 5.272 4.131 ( 2.505 2.505 -1.744) 3.948 4.144 ( 1.298 1.298 -1.961) 2.687 7.995 ( -0.796 -0.796 -0.453) 1.214 8.023 ( -3.588 -3.588 -0.452) 5.094 8.864 ( -1.089 -1.089 0.129) 1.545 8.891 ( -3.640 -3.640 0.099) 5.149 11.178 ( 3.696 3.696 -1.535) 5.448 11.200 ( 1.543 1.543 -1.239) 2.510 =================== 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 3/15246 10.0 473.282 473.282 991.562 -0.000 -0.000 0.000 3/15246 20.0 156.772 156.772 118.891 -0.000 -0.000 0.000 3/15246 30.0 62.777 62.777 34.971 -0.000 -0.000 0.000 3/15246 40.0 39.408 39.408 20.190 -0.000 -0.000 0.000 3/15246 50.0 30.074 30.074 15.196 0.000 -0.000 0.000 3/15246 60.0 24.872 24.872 12.636 0.000 -0.000 0.000 3/15246 70.0 21.358 21.358 10.947 0.000 0.000 0.000 3/15246 80.0 18.742 18.742 9.680 0.000 0.000 0.000 3/15246 90.0 16.702 16.702 8.673 0.000 0.000 0.000 3/15246 100.0 15.067 15.067 7.852 0.000 0.000 0.000 3/15246 110.0 13.732 13.732 7.170 0.000 0.000 0.000 3/15246 120.0 12.623 12.623 6.598 0.000 0.000 0.000 3/15246 130.0 11.690 11.690 6.112 0.000 0.000 0.000 3/15246 140.0 10.894 10.894 5.694 0.000 0.000 0.000 3/15246 150.0 10.207 10.207 5.333 0.000 0.000 0.000 3/15246 160.0 9.608 9.608 5.017 0.000 0.000 0.000 3/15246 170.0 9.080 9.080 4.738 0.000 0.000 0.000 3/15246 180.0 8.612 8.612 4.491 0.000 0.000 0.000 3/15246 190.0 8.193 8.193 4.269 0.000 0.000 0.000 3/15246 200.0 7.816 7.816 4.070 0.000 0.000 0.000 3/15246 210.0 7.475 7.475 3.889 0.000 0.000 0.000 3/15246 220.0 7.164 7.164 3.725 0.000 0.000 0.000 3/15246 230.0 6.880 6.880 3.575 0.000 0.000 0.000 3/15246 240.0 6.618 6.618 3.437 0.000 0.000 0.000 3/15246 250.0 6.377 6.377 3.310 0.000 0.000 0.000 3/15246 260.0 6.154 6.154 3.193 0.000 0.000 0.000 3/15246 270.0 5.947 5.947 3.084 0.000 0.000 0.000 3/15246 280.0 5.754 5.754 2.982 0.000 0.000 0.000 3/15246 290.0 5.574 5.574 2.888 0.000 0.000 0.000 3/15246 300.0 5.405 5.405 2.799 0.000 0.000 0.000 3/15246 310.0 5.246 5.246 2.716 0.000 0.000 0.000 3/15246 320.0 5.097 5.097 2.638 0.000 0.000 0.000 3/15246 330.0 4.957 4.957 2.564 0.000 0.000 0.000 3/15246 340.0 4.824 4.824 2.495 0.000 0.000 0.000 3/15246 350.0 4.699 4.699 2.429 0.000 0.000 0.000 3/15246 360.0 4.580 4.580 2.367 0.000 0.000 0.000 3/15246 370.0 4.467 4.467 2.308 0.000 0.000 0.000 3/15246 380.0 4.360 4.360 2.252 0.000 0.000 0.000 3/15246 390.0 4.258 4.258 2.199 0.000 0.000 0.000 3/15246 400.0 4.160 4.160 2.148 0.000 0.000 0.000 3/15246 410.0 4.068 4.068 2.100 0.000 0.000 0.000 3/15246 420.0 3.979 3.979 2.054 0.000 0.000 0.000 3/15246 430.0 3.894 3.894 2.010 0.000 0.000 0.000 3/15246 440.0 3.813 3.813 1.967 0.000 0.000 0.000 3/15246 450.0 3.735 3.735 1.927 0.000 0.000 0.000 3/15246 460.0 3.661 3.661 1.888 0.000 0.000 0.000 3/15246 470.0 3.589 3.589 1.851 0.000 0.000 0.000 3/15246 480.0 3.520 3.520 1.815 0.000 0.000 0.000 3/15246 490.0 3.454 3.454 1.781 0.000 0.000 0.000 3/15246 500.0 3.391 3.391 1.748 0.000 0.000 0.000 3/15246 510.0 3.329 3.329 1.716 0.000 0.000 0.000 3/15246 520.0 3.270 3.270 1.685 0.000 0.000 0.000 3/15246 530.0 3.213 3.213 1.656 0.000 0.000 0.000 3/15246 540.0 3.158 3.158 1.627 0.000 0.000 0.000 3/15246 550.0 3.105 3.105 1.600 0.000 0.000 0.000 3/15246 560.0 3.054 3.054 1.573 0.000 0.000 0.000 3/15246 570.0 3.004 3.004 1.547 0.000 0.000 0.000 3/15246 580.0 2.956 2.956 1.522 0.000 0.000 0.000 3/15246 590.0 2.910 2.910 1.498 0.000 0.000 0.000 3/15246 600.0 2.865 2.865 1.475 0.000 0.000 0.000 3/15246 610.0 2.821 2.821 1.452 0.000 0.000 0.000 3/15246 620.0 2.779 2.779 1.430 0.000 0.000 0.000 3/15246 630.0 2.738 2.738 1.409 0.000 0.000 0.000 3/15246 640.0 2.698 2.698 1.389 0.000 0.000 0.000 3/15246 650.0 2.659 2.659 1.369 0.000 0.000 0.000 3/15246 660.0 2.622 2.622 1.349 0.000 0.000 0.000 3/15246 670.0 2.585 2.585 1.330 0.000 0.000 0.000 3/15246 680.0 2.550 2.550 1.312 0.000 0.000 0.000 3/15246 690.0 2.515 2.515 1.294 0.000 0.000 0.000 3/15246 700.0 2.482 2.482 1.277 0.000 0.000 0.000 3/15246 710.0 2.449 2.449 1.260 0.000 0.000 0.000 3/15246 720.0 2.417 2.417 1.243 0.000 0.000 0.000 3/15246 730.0 2.386 2.386 1.227 0.000 0.000 0.000 3/15246 740.0 2.356 2.356 1.212 0.000 0.000 0.000 3/15246 750.0 2.327 2.327 1.196 0.000 0.000 0.000 3/15246 760.0 2.298 2.298 1.182 0.000 0.000 0.000 3/15246 770.0 2.270 2.270 1.167 0.000 0.000 0.000 3/15246 780.0 2.243 2.243 1.153 0.000 0.000 0.000 3/15246 790.0 2.216 2.216 1.139 0.000 0.000 0.000 3/15246 800.0 2.190 2.190 1.126 0.000 0.000 0.000 3/15246 810.0 2.165 2.165 1.113 0.000 0.000 0.000 3/15246 820.0 2.140 2.140 1.100 0.000 0.000 0.000 3/15246 830.0 2.115 2.115 1.087 0.000 0.000 0.000 3/15246 840.0 2.092 2.092 1.075 0.000 0.000 0.000 3/15246 850.0 2.069 2.069 1.063 0.000 0.000 0.000 3/15246 860.0 2.046 2.046 1.051 0.000 0.000 0.000 3/15246 870.0 2.024 2.024 1.040 0.000 0.000 0.000 3/15246 880.0 2.002 2.002 1.029 0.000 0.000 0.000 3/15246 890.0 1.981 1.981 1.018 0.000 0.000 0.000 3/15246 900.0 1.960 1.960 1.007 0.000 0.000 0.000 3/15246 910.0 1.940 1.940 0.996 0.000 0.000 0.000 3/15246 920.0 1.920 1.920 0.986 0.000 0.000 0.000 3/15246 930.0 1.900 1.900 0.976 0.000 0.000 0.000 3/15246 940.0 1.881 1.881 0.966 0.000 0.000 0.000 3/15246 950.0 1.862 1.862 0.957 0.000 0.000 0.000 3/15246 960.0 1.844 1.844 0.947 0.000 0.000 0.000 3/15246 970.0 1.826 1.826 0.938 0.000 0.000 0.000 3/15246 980.0 1.808 1.808 0.929 0.000 0.000 0.000 3/15246 990.0 1.791 1.791 0.920 0.000 0.000 0.000 3/15246 1000.0 1.774 1.774 0.911 0.000 0.000 0.000 3/15246 Thermal conductivity related properties were written into "kappa-m11117.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:00:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|