----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:08:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.989948630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989948630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.113903990000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *3 Se 0.00000000000000 0.50000000000000 0.64369604064768 78.960 4 Se 0.50000000000000 0.00000000000000 0.35630395935232 78.960 *5 Nd 0.50000000000000 0.00000000000000 0.78354919335740 144.242 6 Nd 0.00000000000000 0.50000000000000 0.21645080664260 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.989948630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989948630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.113903990000000 Atomic positions (fractional): *1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 *3 Se 0.00000000000000 0.50000000000000 0.64369604064768 78.960 > 3 4 Se 0.50000000000000 0.00000000000000 0.35630395935232 78.960 > 4 *5 Nd 0.50000000000000 0.00000000000000 0.78354919335740 144.242 > 5 6 Nd 0.00000000000000 0.50000000000000 0.21645080664260 144.242 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.969845890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.969845890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.227807980000000 Atomic positions (fractional): *1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 2 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 2 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 2 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 2 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 2 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 2 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 2 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 2 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 2 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 2 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 2 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 2 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 2 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 2 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 2 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 2 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 2 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 2 *37 Se 0.00000000000000 0.16666666666667 0.32184802032384 78.960 > 3 38 Se 0.33333333333333 0.16666666666667 0.32184802032384 78.960 > 3 39 Se 0.66666666666667 0.16666666666667 0.32184802032384 78.960 > 3 40 Se 0.00000000000000 0.50000000000000 0.32184802032384 78.960 > 3 41 Se 0.33333333333333 0.50000000000000 0.32184802032384 78.960 > 3 42 Se 0.66666666666667 0.50000000000000 0.32184802032384 78.960 > 3 43 Se 0.00000000000000 0.83333333333333 0.32184802032384 78.960 > 3 44 Se 0.33333333333333 0.83333333333333 0.32184802032384 78.960 > 3 45 Se 0.66666666666667 0.83333333333333 0.32184802032384 78.960 > 3 46 Se 0.00000000000000 0.16666666666667 0.82184802032384 78.960 > 3 47 Se 0.33333333333333 0.16666666666667 0.82184802032384 78.960 > 3 48 Se 0.66666666666667 0.16666666666667 0.82184802032384 78.960 > 3 49 Se 0.00000000000000 0.50000000000000 0.82184802032384 78.960 > 3 50 Se 0.33333333333333 0.50000000000000 0.82184802032384 78.960 > 3 51 Se 0.66666666666667 0.50000000000000 0.82184802032384 78.960 > 3 52 Se 0.00000000000000 0.83333333333333 0.82184802032384 78.960 > 3 53 Se 0.33333333333333 0.83333333333333 0.82184802032384 78.960 > 3 54 Se 0.66666666666667 0.83333333333333 0.82184802032384 78.960 > 3 55 Se 0.16666666666667 0.00000000000000 0.17815197967616 78.960 > 4 56 Se 0.50000000000000 0.00000000000000 0.17815197967616 78.960 > 4 57 Se 0.83333333333333 0.00000000000000 0.17815197967616 78.960 > 4 58 Se 0.16666666666667 0.33333333333333 0.17815197967616 78.960 > 4 59 Se 0.50000000000000 0.33333333333333 0.17815197967616 78.960 > 4 60 Se 0.83333333333333 0.33333333333333 0.17815197967616 78.960 > 4 61 Se 0.16666666666667 0.66666666666667 0.17815197967616 78.960 > 4 62 Se 0.50000000000000 0.66666666666667 0.17815197967616 78.960 > 4 63 Se 0.83333333333333 0.66666666666667 0.17815197967616 78.960 > 4 64 Se 0.16666666666667 0.00000000000000 0.67815197967616 78.960 > 4 65 Se 0.50000000000000 0.00000000000000 0.67815197967616 78.960 > 4 66 Se 0.83333333333333 0.00000000000000 0.67815197967616 78.960 > 4 67 Se 0.16666666666667 0.33333333333333 0.67815197967616 78.960 > 4 68 Se 0.50000000000000 0.33333333333333 0.67815197967616 78.960 > 4 69 Se 0.83333333333333 0.33333333333333 0.67815197967616 78.960 > 4 70 Se 0.16666666666667 0.66666666666667 0.67815197967616 78.960 > 4 71 Se 0.50000000000000 0.66666666666667 0.67815197967616 78.960 > 4 72 Se 0.83333333333333 0.66666666666667 0.67815197967616 78.960 > 4 *73 Nd 0.16666666666667 0.00000000000000 0.39177459667870 144.242 > 5 74 Nd 0.50000000000000 0.00000000000000 0.39177459667870 144.242 > 5 75 Nd 0.83333333333333 0.00000000000000 0.39177459667870 144.242 > 5 76 Nd 0.16666666666667 0.33333333333333 0.39177459667870 144.242 > 5 77 Nd 0.50000000000000 0.33333333333333 0.39177459667870 144.242 > 5 78 Nd 0.83333333333333 0.33333333333333 0.39177459667870 144.242 > 5 79 Nd 0.16666666666667 0.66666666666667 0.39177459667870 144.242 > 5 80 Nd 0.50000000000000 0.66666666666667 0.39177459667870 144.242 > 5 81 Nd 0.83333333333333 0.66666666666667 0.39177459667870 144.242 > 5 82 Nd 0.16666666666667 0.00000000000000 0.89177459667870 144.242 > 5 83 Nd 0.50000000000000 0.00000000000000 0.89177459667870 144.242 > 5 84 Nd 0.83333333333333 0.00000000000000 0.89177459667870 144.242 > 5 85 Nd 0.16666666666667 0.33333333333333 0.89177459667870 144.242 > 5 86 Nd 0.50000000000000 0.33333333333333 0.89177459667870 144.242 > 5 87 Nd 0.83333333333333 0.33333333333333 0.89177459667870 144.242 > 5 88 Nd 0.16666666666667 0.66666666666667 0.89177459667870 144.242 > 5 89 Nd 0.50000000000000 0.66666666666667 0.89177459667870 144.242 > 5 90 Nd 0.83333333333333 0.66666666666667 0.89177459667870 144.242 > 5 91 Nd 0.00000000000000 0.16666666666667 0.10822540332130 144.242 > 6 92 Nd 0.33333333333333 0.16666666666667 0.10822540332130 144.242 > 6 93 Nd 0.66666666666667 0.16666666666667 0.10822540332130 144.242 > 6 94 Nd 0.00000000000000 0.50000000000000 0.10822540332130 144.242 > 6 95 Nd 0.33333333333333 0.50000000000000 0.10822540332130 144.242 > 6 96 Nd 0.66666666666667 0.50000000000000 0.10822540332130 144.242 > 6 97 Nd 0.00000000000000 0.83333333333333 0.10822540332130 144.242 > 6 98 Nd 0.33333333333333 0.83333333333333 0.10822540332130 144.242 > 6 99 Nd 0.66666666666667 0.83333333333333 0.10822540332130 144.242 > 6 100 Nd 0.00000000000000 0.16666666666667 0.60822540332130 144.242 > 6 101 Nd 0.33333333333333 0.16666666666667 0.60822540332130 144.242 > 6 102 Nd 0.66666666666667 0.16666666666667 0.60822540332130 144.242 > 6 103 Nd 0.00000000000000 0.50000000000000 0.60822540332130 144.242 > 6 104 Nd 0.33333333333333 0.50000000000000 0.60822540332130 144.242 > 6 105 Nd 0.66666666666667 0.50000000000000 0.60822540332130 144.242 > 6 106 Nd 0.00000000000000 0.83333333333333 0.60822540332130 144.242 > 6 107 Nd 0.33333333333333 0.83333333333333 0.60822540332130 144.242 > 6 108 Nd 0.66666666666667 0.83333333333333 0.60822540332130 144.242 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4584904 0.0000000 0.0000000 0.0000000 8.4584904 0.0000000 0.0000000 0.0000000 5.5390093 -------------------------- Born effective charges -------------------------- 1 F -1.4283263 0.0000000 0.0000000 0.0000000 -1.4283263 0.0000000 0.0000000 0.0000000 -2.5255926 2 F -1.4283263 0.0000000 0.0000000 0.0000000 -1.4283263 0.0000000 0.0000000 0.0000000 -2.5255926 3 Se -2.8653467 0.0000000 0.0000000 0.0000000 -2.8653467 0.0000000 0.0000000 0.0000000 -1.3651917 4 Se -2.8653467 0.0000000 0.0000000 0.0000000 -2.8653467 0.0000000 0.0000000 0.0000000 -1.3651917 5 Nd 4.2936730 0.0000000 0.0000000 0.0000000 4.2936730 0.0000000 0.0000000 0.0000000 3.8907844 6 Nd 4.2936730 0.0000000 0.0000000 0.0000000 4.2936730 0.0000000 0.0000000 0.0000000 3.8907844 ---------------------------------------------------------------------------- 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: 0.134 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.140 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:08:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.989948630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989948630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.113903990000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Se 0.00000000000000 0.50000000000000 0.64369604064768 78.960 4 Se 0.50000000000000 0.00000000000000 0.35630395935232 78.960 5 Nd 0.50000000000000 0.00000000000000 0.78354919335740 144.242 6 Nd 0.00000000000000 0.50000000000000 0.21645080664260 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.969845890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.969845890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.227807980000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Se 0.00000000000000 0.16666666666667 0.32184802032384 78.960 > 37 38 Se 0.33333333333333 0.16666666666667 0.32184802032384 78.960 > 37 39 Se 0.66666666666667 0.16666666666667 0.32184802032384 78.960 > 37 40 Se 0.00000000000000 0.50000000000000 0.32184802032384 78.960 > 37 41 Se 0.33333333333333 0.50000000000000 0.32184802032384 78.960 > 37 42 Se 0.66666666666667 0.50000000000000 0.32184802032384 78.960 > 37 43 Se 0.00000000000000 0.83333333333333 0.32184802032384 78.960 > 37 44 Se 0.33333333333333 0.83333333333333 0.32184802032384 78.960 > 37 45 Se 0.66666666666667 0.83333333333333 0.32184802032384 78.960 > 37 46 Se 0.00000000000000 0.16666666666667 0.82184802032384 78.960 > 37 47 Se 0.33333333333333 0.16666666666667 0.82184802032384 78.960 > 37 48 Se 0.66666666666667 0.16666666666667 0.82184802032384 78.960 > 37 49 Se 0.00000000000000 0.50000000000000 0.82184802032384 78.960 > 37 50 Se 0.33333333333333 0.50000000000000 0.82184802032384 78.960 > 37 51 Se 0.66666666666667 0.50000000000000 0.82184802032384 78.960 > 37 52 Se 0.00000000000000 0.83333333333333 0.82184802032384 78.960 > 37 53 Se 0.33333333333333 0.83333333333333 0.82184802032384 78.960 > 37 54 Se 0.66666666666667 0.83333333333333 0.82184802032384 78.960 > 37 55 Se 0.16666666666667 0.00000000000000 0.17815197967616 78.960 > 55 56 Se 0.50000000000000 0.00000000000000 0.17815197967616 78.960 > 55 57 Se 0.83333333333333 0.00000000000000 0.17815197967616 78.960 > 55 58 Se 0.16666666666667 0.33333333333333 0.17815197967616 78.960 > 55 59 Se 0.50000000000000 0.33333333333333 0.17815197967616 78.960 > 55 60 Se 0.83333333333333 0.33333333333333 0.17815197967616 78.960 > 55 61 Se 0.16666666666667 0.66666666666667 0.17815197967616 78.960 > 55 62 Se 0.50000000000000 0.66666666666667 0.17815197967616 78.960 > 55 63 Se 0.83333333333333 0.66666666666667 0.17815197967616 78.960 > 55 64 Se 0.16666666666667 0.00000000000000 0.67815197967616 78.960 > 55 65 Se 0.50000000000000 0.00000000000000 0.67815197967616 78.960 > 55 66 Se 0.83333333333333 0.00000000000000 0.67815197967616 78.960 > 55 67 Se 0.16666666666667 0.33333333333333 0.67815197967616 78.960 > 55 68 Se 0.50000000000000 0.33333333333333 0.67815197967616 78.960 > 55 69 Se 0.83333333333333 0.33333333333333 0.67815197967616 78.960 > 55 70 Se 0.16666666666667 0.66666666666667 0.67815197967616 78.960 > 55 71 Se 0.50000000000000 0.66666666666667 0.67815197967616 78.960 > 55 72 Se 0.83333333333333 0.66666666666667 0.67815197967616 78.960 > 55 73 Nd 0.16666666666667 0.00000000000000 0.39177459667870 144.242 > 73 74 Nd 0.50000000000000 0.00000000000000 0.39177459667870 144.242 > 73 75 Nd 0.83333333333333 0.00000000000000 0.39177459667870 144.242 > 73 76 Nd 0.16666666666667 0.33333333333333 0.39177459667870 144.242 > 73 77 Nd 0.50000000000000 0.33333333333333 0.39177459667870 144.242 > 73 78 Nd 0.83333333333333 0.33333333333333 0.39177459667870 144.242 > 73 79 Nd 0.16666666666667 0.66666666666667 0.39177459667870 144.242 > 73 80 Nd 0.50000000000000 0.66666666666667 0.39177459667870 144.242 > 73 81 Nd 0.83333333333333 0.66666666666667 0.39177459667870 144.242 > 73 82 Nd 0.16666666666667 0.00000000000000 0.89177459667870 144.242 > 73 83 Nd 0.50000000000000 0.00000000000000 0.89177459667870 144.242 > 73 84 Nd 0.83333333333333 0.00000000000000 0.89177459667870 144.242 > 73 85 Nd 0.16666666666667 0.33333333333333 0.89177459667870 144.242 > 73 86 Nd 0.50000000000000 0.33333333333333 0.89177459667870 144.242 > 73 87 Nd 0.83333333333333 0.33333333333333 0.89177459667870 144.242 > 73 88 Nd 0.16666666666667 0.66666666666667 0.89177459667870 144.242 > 73 89 Nd 0.50000000000000 0.66666666666667 0.89177459667870 144.242 > 73 90 Nd 0.83333333333333 0.66666666666667 0.89177459667870 144.242 > 73 91 Nd 0.00000000000000 0.16666666666667 0.10822540332130 144.242 > 91 92 Nd 0.33333333333333 0.16666666666667 0.10822540332130 144.242 > 91 93 Nd 0.66666666666667 0.16666666666667 0.10822540332130 144.242 > 91 94 Nd 0.00000000000000 0.50000000000000 0.10822540332130 144.242 > 91 95 Nd 0.33333333333333 0.50000000000000 0.10822540332130 144.242 > 91 96 Nd 0.66666666666667 0.50000000000000 0.10822540332130 144.242 > 91 97 Nd 0.00000000000000 0.83333333333333 0.10822540332130 144.242 > 91 98 Nd 0.33333333333333 0.83333333333333 0.10822540332130 144.242 > 91 99 Nd 0.66666666666667 0.83333333333333 0.10822540332130 144.242 > 91 100 Nd 0.00000000000000 0.16666666666667 0.60822540332130 144.242 > 91 101 Nd 0.33333333333333 0.16666666666667 0.60822540332130 144.242 > 91 102 Nd 0.66666666666667 0.16666666666667 0.60822540332130 144.242 > 91 103 Nd 0.00000000000000 0.50000000000000 0.60822540332130 144.242 > 91 104 Nd 0.33333333333333 0.50000000000000 0.60822540332130 144.242 > 91 105 Nd 0.66666666666667 0.50000000000000 0.60822540332130 144.242 > 91 106 Nd 0.00000000000000 0.83333333333333 0.60822540332130 144.242 > 91 107 Nd 0.33333333333333 0.83333333333333 0.60822540332130 144.242 > 91 108 Nd 0.66666666666667 0.83333333333333 0.60822540332130 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4584904 0.0000000 0.0000000 0.0000000 8.4584904 0.0000000 0.0000000 0.0000000 5.5390093 -------------------------- Born effective charges -------------------------- 1 F -1.4283263 0.0000000 0.0000000 0.0000000 -1.4283263 0.0000000 0.0000000 0.0000000 -2.5255926 2 F -1.4283263 0.0000000 0.0000000 0.0000000 -1.4283263 0.0000000 0.0000000 0.0000000 -2.5255926 3 Se -2.8653467 0.0000000 0.0000000 0.0000000 -2.8653467 0.0000000 0.0000000 0.0000000 -1.3651917 4 Se -2.8653467 0.0000000 0.0000000 0.0000000 -2.8653467 0.0000000 0.0000000 0.0000000 -1.3651917 5 Nd 4.2936730 0.0000000 0.0000000 0.0000000 4.2936730 0.0000000 0.0000000 0.0000000 3.8907844 6 Nd 4.2936730 0.0000000 0.0000000 0.0000000 4.2936730 0.0000000 0.0000000 0.0000000 3.8907844 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:08:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:08:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.989948630000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.989948630000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.113903990000000 Atomic positions (fractional): 1 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 2 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 3 Se 0.00000000000000 0.50000000000000 0.64369604064768 78.960 4 Se 0.50000000000000 0.00000000000000 0.35630395935232 78.960 5 Nd 0.50000000000000 0.00000000000000 0.78354919335740 144.242 6 Nd 0.00000000000000 0.50000000000000 0.21645080664260 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.969845890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.969845890000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.227807980000000 Atomic positions (fractional): 1 F 0.16666666666667 0.16666666666667 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.16666666666667 0.00000000000000 18.998 > 1 3 F 0.83333333333333 0.16666666666667 0.00000000000000 18.998 > 1 4 F 0.16666666666667 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 6 F 0.83333333333333 0.50000000000000 0.00000000000000 18.998 > 1 7 F 0.16666666666667 0.83333333333333 0.00000000000000 18.998 > 1 8 F 0.50000000000000 0.83333333333333 0.00000000000000 18.998 > 1 9 F 0.83333333333333 0.83333333333333 0.00000000000000 18.998 > 1 10 F 0.16666666666667 0.16666666666667 0.50000000000000 18.998 > 1 11 F 0.50000000000000 0.16666666666667 0.50000000000000 18.998 > 1 12 F 0.83333333333333 0.16666666666667 0.50000000000000 18.998 > 1 13 F 0.16666666666667 0.50000000000000 0.50000000000000 18.998 > 1 14 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 15 F 0.83333333333333 0.50000000000000 0.50000000000000 18.998 > 1 16 F 0.16666666666667 0.83333333333333 0.50000000000000 18.998 > 1 17 F 0.50000000000000 0.83333333333333 0.50000000000000 18.998 > 1 18 F 0.83333333333333 0.83333333333333 0.50000000000000 18.998 > 1 19 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 19 20 F 0.33333333333333 0.00000000000000 0.00000000000000 18.998 > 19 21 F 0.66666666666667 0.00000000000000 0.00000000000000 18.998 > 19 22 F 0.00000000000000 0.33333333333333 0.00000000000000 18.998 > 19 23 F 0.33333333333333 0.33333333333333 0.00000000000000 18.998 > 19 24 F 0.66666666666667 0.33333333333333 0.00000000000000 18.998 > 19 25 F 0.00000000000000 0.66666666666667 0.00000000000000 18.998 > 19 26 F 0.33333333333333 0.66666666666667 0.00000000000000 18.998 > 19 27 F 0.66666666666667 0.66666666666667 0.00000000000000 18.998 > 19 28 F 0.00000000000000 0.00000000000000 0.50000000000000 18.998 > 19 29 F 0.33333333333333 0.00000000000000 0.50000000000000 18.998 > 19 30 F 0.66666666666667 0.00000000000000 0.50000000000000 18.998 > 19 31 F 0.00000000000000 0.33333333333333 0.50000000000000 18.998 > 19 32 F 0.33333333333333 0.33333333333333 0.50000000000000 18.998 > 19 33 F 0.66666666666667 0.33333333333333 0.50000000000000 18.998 > 19 34 F 0.00000000000000 0.66666666666667 0.50000000000000 18.998 > 19 35 F 0.33333333333333 0.66666666666667 0.50000000000000 18.998 > 19 36 F 0.66666666666667 0.66666666666667 0.50000000000000 18.998 > 19 37 Se 0.00000000000000 0.16666666666667 0.32184802032384 78.960 > 37 38 Se 0.33333333333333 0.16666666666667 0.32184802032384 78.960 > 37 39 Se 0.66666666666667 0.16666666666667 0.32184802032384 78.960 > 37 40 Se 0.00000000000000 0.50000000000000 0.32184802032384 78.960 > 37 41 Se 0.33333333333333 0.50000000000000 0.32184802032384 78.960 > 37 42 Se 0.66666666666667 0.50000000000000 0.32184802032384 78.960 > 37 43 Se 0.00000000000000 0.83333333333333 0.32184802032384 78.960 > 37 44 Se 0.33333333333333 0.83333333333333 0.32184802032384 78.960 > 37 45 Se 0.66666666666667 0.83333333333333 0.32184802032384 78.960 > 37 46 Se 0.00000000000000 0.16666666666667 0.82184802032384 78.960 > 37 47 Se 0.33333333333333 0.16666666666667 0.82184802032384 78.960 > 37 48 Se 0.66666666666667 0.16666666666667 0.82184802032384 78.960 > 37 49 Se 0.00000000000000 0.50000000000000 0.82184802032384 78.960 > 37 50 Se 0.33333333333333 0.50000000000000 0.82184802032384 78.960 > 37 51 Se 0.66666666666667 0.50000000000000 0.82184802032384 78.960 > 37 52 Se 0.00000000000000 0.83333333333333 0.82184802032384 78.960 > 37 53 Se 0.33333333333333 0.83333333333333 0.82184802032384 78.960 > 37 54 Se 0.66666666666667 0.83333333333333 0.82184802032384 78.960 > 37 55 Se 0.16666666666667 0.00000000000000 0.17815197967616 78.960 > 55 56 Se 0.50000000000000 0.00000000000000 0.17815197967616 78.960 > 55 57 Se 0.83333333333333 0.00000000000000 0.17815197967616 78.960 > 55 58 Se 0.16666666666667 0.33333333333333 0.17815197967616 78.960 > 55 59 Se 0.50000000000000 0.33333333333333 0.17815197967616 78.960 > 55 60 Se 0.83333333333333 0.33333333333333 0.17815197967616 78.960 > 55 61 Se 0.16666666666667 0.66666666666667 0.17815197967616 78.960 > 55 62 Se 0.50000000000000 0.66666666666667 0.17815197967616 78.960 > 55 63 Se 0.83333333333333 0.66666666666667 0.17815197967616 78.960 > 55 64 Se 0.16666666666667 0.00000000000000 0.67815197967616 78.960 > 55 65 Se 0.50000000000000 0.00000000000000 0.67815197967616 78.960 > 55 66 Se 0.83333333333333 0.00000000000000 0.67815197967616 78.960 > 55 67 Se 0.16666666666667 0.33333333333333 0.67815197967616 78.960 > 55 68 Se 0.50000000000000 0.33333333333333 0.67815197967616 78.960 > 55 69 Se 0.83333333333333 0.33333333333333 0.67815197967616 78.960 > 55 70 Se 0.16666666666667 0.66666666666667 0.67815197967616 78.960 > 55 71 Se 0.50000000000000 0.66666666666667 0.67815197967616 78.960 > 55 72 Se 0.83333333333333 0.66666666666667 0.67815197967616 78.960 > 55 73 Nd 0.16666666666667 0.00000000000000 0.39177459667870 144.242 > 73 74 Nd 0.50000000000000 0.00000000000000 0.39177459667870 144.242 > 73 75 Nd 0.83333333333333 0.00000000000000 0.39177459667870 144.242 > 73 76 Nd 0.16666666666667 0.33333333333333 0.39177459667870 144.242 > 73 77 Nd 0.50000000000000 0.33333333333333 0.39177459667870 144.242 > 73 78 Nd 0.83333333333333 0.33333333333333 0.39177459667870 144.242 > 73 79 Nd 0.16666666666667 0.66666666666667 0.39177459667870 144.242 > 73 80 Nd 0.50000000000000 0.66666666666667 0.39177459667870 144.242 > 73 81 Nd 0.83333333333333 0.66666666666667 0.39177459667870 144.242 > 73 82 Nd 0.16666666666667 0.00000000000000 0.89177459667870 144.242 > 73 83 Nd 0.50000000000000 0.00000000000000 0.89177459667870 144.242 > 73 84 Nd 0.83333333333333 0.00000000000000 0.89177459667870 144.242 > 73 85 Nd 0.16666666666667 0.33333333333333 0.89177459667870 144.242 > 73 86 Nd 0.50000000000000 0.33333333333333 0.89177459667870 144.242 > 73 87 Nd 0.83333333333333 0.33333333333333 0.89177459667870 144.242 > 73 88 Nd 0.16666666666667 0.66666666666667 0.89177459667870 144.242 > 73 89 Nd 0.50000000000000 0.66666666666667 0.89177459667870 144.242 > 73 90 Nd 0.83333333333333 0.66666666666667 0.89177459667870 144.242 > 73 91 Nd 0.00000000000000 0.16666666666667 0.10822540332130 144.242 > 91 92 Nd 0.33333333333333 0.16666666666667 0.10822540332130 144.242 > 91 93 Nd 0.66666666666667 0.16666666666667 0.10822540332130 144.242 > 91 94 Nd 0.00000000000000 0.50000000000000 0.10822540332130 144.242 > 91 95 Nd 0.33333333333333 0.50000000000000 0.10822540332130 144.242 > 91 96 Nd 0.66666666666667 0.50000000000000 0.10822540332130 144.242 > 91 97 Nd 0.00000000000000 0.83333333333333 0.10822540332130 144.242 > 91 98 Nd 0.33333333333333 0.83333333333333 0.10822540332130 144.242 > 91 99 Nd 0.66666666666667 0.83333333333333 0.10822540332130 144.242 > 91 100 Nd 0.00000000000000 0.16666666666667 0.60822540332130 144.242 > 91 101 Nd 0.33333333333333 0.16666666666667 0.60822540332130 144.242 > 91 102 Nd 0.66666666666667 0.16666666666667 0.60822540332130 144.242 > 91 103 Nd 0.00000000000000 0.50000000000000 0.60822540332130 144.242 > 91 104 Nd 0.33333333333333 0.50000000000000 0.60822540332130 144.242 > 91 105 Nd 0.66666666666667 0.50000000000000 0.60822540332130 144.242 > 91 106 Nd 0.00000000000000 0.83333333333333 0.60822540332130 144.242 > 91 107 Nd 0.33333333333333 0.83333333333333 0.60822540332130 144.242 > 91 108 Nd 0.66666666666667 0.83333333333333 0.60822540332130 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4584904 0.0000000 0.0000000 0.0000000 8.4584904 0.0000000 0.0000000 0.0000000 5.5390093 -------------------------- Born effective charges -------------------------- 1 F -1.4283263 0.0000000 0.0000000 0.0000000 -1.4283263 0.0000000 0.0000000 0.0000000 -2.5255926 2 F -1.4283263 0.0000000 0.0000000 0.0000000 -1.4283263 0.0000000 0.0000000 0.0000000 -2.5255926 3 Se -2.8653467 0.0000000 0.0000000 0.0000000 -2.8653467 0.0000000 0.0000000 0.0000000 -1.3651917 4 Se -2.8653467 0.0000000 0.0000000 0.0000000 -2.8653467 0.0000000 0.0000000 0.0000000 -1.3651917 5 Nd 4.2936730 0.0000000 0.0000000 0.0000000 4.2936730 0.0000000 0.0000000 0.0000000 3.8907844 6 Nd 4.2936730 0.0000000 0.0000000 0.0000000 4.2936730 0.0000000 0.0000000 0.0000000 3.8907844 ---------------------------------------------------------------------------- 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 ... [ 13 13 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: 0.86, Number of G-points: 297, Lambda: 0.24 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 112 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 2.505 ( 0.000 -0.000 -0.000) 0.000 2.505 ( -0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.472 ( 0.000 0.000 0.000) 0.000 4.598 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 -0.000 0.000) 0.000 4.906 ( -0.000 0.000 0.000) 0.000 4.906 ( -0.000 0.000 0.000) 0.000 4.917 ( 0.000 0.000 0.000) 0.000 5.962 ( 0.000 0.000 0.000) 0.000 5.962 ( -0.000 0.000 -0.000) 0.000 7.648 ( -0.000 0.000 -0.000) 0.000 8.310 ( 0.000 0.000 -0.000) 0.000 8.310 ( 0.000 0.000 -0.000) 0.000 9.073 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 25.807 0.000 0.000) 25.807 0.585 ( 30.145 0.000 0.000) 30.145 0.896 ( 45.988 0.000 0.000) 45.988 2.534 ( 2.973 0.000 0.000) 2.973 2.635 ( 12.769 0.000 0.000) 12.769 4.473 ( -0.010 0.000 0.000) 0.010 4.553 ( -7.686 0.000 0.000) 7.686 4.596 ( -0.058 0.000 0.000) 0.058 4.809 ( -7.158 0.000 0.000) 7.158 4.890 ( -1.662 0.000 0.000) 1.662 4.929 ( 2.253 0.000 0.000) 2.253 5.136 ( 8.943 0.000 0.000) 8.943 6.000 ( 3.898 0.000 0.000) 3.898 7.654 ( 0.664 0.000 0.000) 0.664 7.882 ( 1.816 0.000 0.000) 1.816 8.283 ( -2.835 0.000 0.000) 2.835 8.304 ( -0.683 0.000 0.000) 0.683 9.036 ( -3.701 0.000 0.000) 3.701 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 26.123 0.000 0.000) 26.123 1.158 ( 29.249 0.000 0.000) 29.249 1.764 ( 43.744 0.000 0.000) 43.744 2.616 ( 5.516 0.000 0.000) 5.516 2.949 ( 18.285 0.000 0.000) 18.285 4.366 ( -11.426 0.000 0.000) 11.426 4.466 ( -0.799 0.000 0.000) 0.799 4.609 ( 2.005 0.000 0.000) 2.005 4.659 ( -8.260 0.000 0.000) 8.260 4.841 ( -3.486 0.000 0.000) 3.486 4.986 ( 3.524 0.000 0.000) 3.524 5.309 ( 8.794 0.000 0.000) 8.794 6.113 ( 7.852 0.000 0.000) 7.852 7.678 ( 2.022 0.000 0.000) 2.022 7.926 ( 2.484 0.000 0.000) 2.484 8.202 ( -5.601 0.000 0.000) 5.601 8.282 ( -1.629 0.000 0.000) 1.629 8.939 ( -6.172 0.000 0.000) 6.172 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 25.689 0.000 0.000) 25.689 1.707 ( 27.477 0.000 0.000) 27.477 2.571 ( 39.655 0.000 0.000) 39.655 2.741 ( 7.162 0.000 0.000) 7.162 3.283 ( 15.145 0.000 0.000) 15.145 4.118 ( -14.105 0.000 0.000) 14.105 4.438 ( -2.225 0.000 0.000) 2.225 4.500 ( -8.043 0.000 0.000) 8.043 4.696 ( 7.582 0.000 0.000) 7.582 4.755 ( -5.470 0.000 0.000) 5.470 5.053 ( 3.054 0.000 0.000) 3.054 5.467 ( 7.440 0.000 0.000) 7.440 6.300 ( 11.398 0.000 0.000) 11.398 7.735 ( 3.878 0.000 0.000) 3.878 7.971 ( 2.128 0.000 0.000) 2.128 8.068 ( -8.217 0.000 0.000) 8.217 8.240 ( -2.834 0.000 0.000) 2.834 8.807 ( -7.243 0.000 0.000) 7.243 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 24.450 0.000 0.000) 24.450 2.209 ( 24.375 0.000 0.000) 24.375 2.883 ( 7.300 0.000 0.000) 7.300 3.271 ( 31.958 0.000 0.000) 31.958 3.507 ( 8.220 0.000 0.000) 8.220 3.833 ( -15.025 0.000 0.000) 15.025 4.358 ( -6.227 0.000 0.000) 6.227 4.383 ( -3.332 0.000 0.000) 3.332 4.631 ( -7.249 0.000 0.000) 7.249 4.906 ( 13.546 0.000 0.000) 13.546 5.090 ( 0.449 0.000 0.000) 0.449 5.589 ( 4.988 0.000 0.000) 4.988 6.546 ( 13.891 0.000 0.000) 13.891 7.824 ( 5.058 0.000 0.000) 5.058 7.886 ( -10.594 0.000 0.000) 10.594 8.010 ( 2.150 0.000 0.000) 2.150 8.174 ( -3.930 0.000 0.000) 3.930 8.664 ( -7.592 0.000 0.000) 7.592 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 22.392 0.000 0.000) 22.392 2.633 ( 19.158 0.000 0.000) 19.158 3.006 ( 4.908 0.000 0.000) 4.908 3.503 ( -14.371 0.000 0.000) 14.371 3.625 ( 4.749 0.000 0.000) 4.749 3.775 ( 11.988 0.000 0.000) 11.988 4.319 ( -2.833 0.000 0.000) 2.833 4.322 ( 5.783 0.000 0.000) 5.783 4.483 ( -7.787 0.000 0.000) 7.787 5.033 ( -4.663 0.000 0.000) 4.663 5.206 ( 14.467 0.000 0.000) 14.467 5.649 ( 0.953 0.000 0.000) 0.953 6.827 ( 15.070 0.000 0.000) 15.070 7.662 ( -12.624 0.000 0.000) 12.624 7.910 ( 3.351 0.000 0.000) 3.351 8.075 ( 5.156 0.000 0.000) 5.156 8.093 ( -4.299 0.000 0.000) 4.299 8.515 ( -7.865 0.000 0.000) 7.865 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 19.648 0.000 0.000) 19.648 2.928 ( 10.964 0.000 0.000) 10.964 3.046 ( -1.449 0.000 0.000) 1.449 3.192 ( -17.132 0.000 0.000) 17.132 3.716 ( 5.038 0.000 0.000) 5.038 3.813 ( -4.209 0.000 0.000) 4.209 4.292 ( 0.505 0.000 0.000) 0.505 4.350 ( -5.400 0.000 0.000) 5.400 4.584 ( 16.930 0.000 0.000) 16.930 4.871 ( -11.928 0.000 0.000) 11.928 5.460 ( 11.024 0.000 0.000) 11.024 5.614 ( -4.818 0.000 0.000) 4.818 7.119 ( 15.074 0.000 0.000) 15.074 7.402 ( -14.177 0.000 0.000) 14.177 7.960 ( 2.375 0.000 0.000) 2.375 8.016 ( -3.521 0.000 0.000) 3.521 8.205 ( 7.791 0.000 0.000) 7.791 8.360 ( -8.152 0.000 0.000) 8.152 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 16.664 16.664 0.000) 23.567 0.694 ( 17.905 17.905 0.000) 25.322 1.359 ( 34.335 34.335 0.000) 48.557 2.628 ( 6.215 6.215 0.000) 8.790 2.695 ( 9.042 9.042 0.000) 12.787 4.492 ( -6.184 -6.184 0.000) 8.745 4.500 ( 1.313 1.313 0.000) 1.857 4.590 ( -0.394 -0.394 0.000) 0.557 4.759 ( -5.200 -5.200 0.000) 7.354 4.864 ( -2.032 -2.032 0.000) 2.874 4.962 ( 2.757 2.757 0.000) 3.899 5.252 ( 8.237 8.237 0.000) 11.648 5.922 ( -1.975 -1.975 0.000) 2.793 7.664 ( 0.862 0.862 0.000) 1.218 7.924 ( 3.141 3.141 0.000) 4.442 8.196 ( -5.956 -5.956 0.000) 8.423 8.356 ( 2.288 2.288 0.000) 3.235 9.001 ( -3.534 -3.534 0.000) 4.998 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 22.881 10.244 0.000) 25.070 1.112 ( 28.060 0.660 0.000) 28.068 2.061 ( 37.250 25.340 0.000) 45.052 2.727 ( 5.424 10.603 0.000) 11.910 2.981 ( 17.682 3.510 0.000) 18.027 4.326 ( -10.760 -4.285 0.000) 11.582 4.509 ( -0.365 3.236 0.000) 3.257 4.593 ( 1.058 -1.619 0.000) 1.934 4.628 ( -7.820 -3.245 0.000) 8.467 4.816 ( -3.039 -2.097 0.000) 3.692 5.024 ( 3.535 3.350 0.000) 4.870 5.384 ( 5.576 7.213 0.000) 9.117 5.984 ( 7.405 -10.649 0.000) 12.971 7.691 ( 2.088 1.042 0.000) 2.334 7.988 ( 3.401 5.584 0.000) 6.538 8.061 ( -8.087 -9.864 0.000) 12.755 8.384 ( 0.626 5.811 0.000) 5.844 8.908 ( -5.896 -3.091 0.000) 6.657 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 23.694 5.641 0.000) 24.357 1.658 ( 27.924 -2.811 0.000) 28.066 2.766 ( 35.215 17.892 0.000) 39.500 2.845 ( 6.696 10.277 0.000) 12.266 3.308 ( 14.924 2.546 0.000) 15.140 4.088 ( -13.656 -3.192 0.000) 14.024 4.471 ( -7.015 -1.242 0.000) 7.124 4.488 ( -3.059 2.779 0.000) 4.133 4.635 ( 1.855 -5.273 0.000) 5.589 4.763 ( -0.405 0.185 0.000) 0.445 5.090 ( 2.920 3.387 0.000) 4.472 5.482 ( 4.818 1.687 0.000) 5.105 6.169 ( 11.042 -12.100 0.000) 16.381 7.750 ( 4.103 1.092 0.000) 4.246 7.884 ( -10.213 -13.458 0.000) 16.894 8.051 ( 3.095 7.694 0.000) 8.293 8.380 ( -1.049 8.932 0.000) 8.994 8.782 ( -6.915 -2.466 0.000) 7.341 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 22.785 2.223 0.000) 22.894 2.170 ( 24.802 -3.144 0.000) 25.001 2.976 ( 6.627 9.203 0.000) 11.340 3.390 ( 28.430 11.077 0.000) 30.512 3.531 ( 8.255 2.388 0.000) 8.594 3.811 ( -14.772 -2.033 0.000) 14.912 4.337 ( -5.529 -1.862 0.000) 5.834 4.430 ( -3.326 4.343 0.000) 5.470 4.575 ( -6.425 -5.446 0.000) 8.423 4.895 ( 12.122 -1.211 0.000) 12.182 5.124 ( 0.286 3.293 0.000) 3.305 5.568 ( 3.793 -2.045 0.000) 4.309 6.395 ( 12.243 -13.994 0.000) 18.594 7.669 ( -12.075 -16.528 0.000) 20.469 7.849 ( 6.124 1.356 0.000) 6.272 8.106 ( 2.641 9.746 0.000) 10.098 8.344 ( -2.562 11.584 0.000) 11.864 8.646 ( -7.241 -1.697 0.000) 7.437 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 20.423 -1.015 0.000) 20.449 2.597 ( 18.877 -3.261 0.000) 19.156 3.088 ( 4.634 7.957 0.000) 9.208 3.526 ( -14.460 1.007 0.000) 14.495 3.649 ( 4.721 2.476 0.000) 5.331 3.782 ( 9.450 1.691 0.000) 9.600 4.292 ( -0.392 -0.593 0.000) 0.711 4.408 ( 5.212 6.516 0.000) 8.344 4.434 ( -7.584 -4.778 0.000) 8.964 5.069 ( -3.512 3.275 0.000) 4.802 5.175 ( 12.974 -2.842 0.000) 13.282 5.613 ( 0.501 -3.622 0.000) 3.657 6.638 ( 12.942 -17.024 0.000) 21.385 7.422 ( -13.362 -18.823 0.000) 23.084 7.979 ( 7.130 2.711 0.000) 7.628 8.158 ( 3.028 10.680 0.000) 11.101 8.284 ( -3.650 13.446 0.000) 13.932 8.504 ( -7.439 -0.678 0.000) 7.470 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( 14.326 -5.250 0.000) 15.257 2.859 ( 6.489 -5.540 0.000) 8.532 3.149 ( 2.215 8.289 0.000) 8.580 3.265 ( -11.412 5.669 0.000) 12.742 3.732 ( 4.149 1.642 0.000) 4.462 3.807 ( -3.164 -0.520 0.000) 3.206 4.268 ( -0.469 -1.748 0.000) 1.810 4.308 ( -4.786 -3.871 0.000) 6.155 4.656 ( 15.715 6.600 0.000) 17.045 4.921 ( -11.074 4.812 0.000) 12.074 5.419 ( 10.804 -4.213 0.000) 11.597 5.573 ( -4.981 -4.250 0.000) 6.548 6.894 ( 13.576 -19.377 0.000) 23.660 7.159 ( -13.845 -19.942 0.000) 24.277 8.109 ( 5.951 7.939 0.000) 9.921 8.206 ( -4.366 13.227 0.000) 13.928 8.235 ( 5.301 6.881 0.000) 8.686 8.361 ( -7.277 1.381 0.000) 7.407 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 16.177 16.177 0.000) 22.877 1.362 ( 16.399 16.399 0.000) 23.192 2.609 ( 29.859 29.859 0.000) 42.227 2.954 ( 10.124 10.124 0.000) 14.318 3.111 ( 11.413 11.413 0.000) 16.140 4.198 ( -8.870 -8.870 0.000) 12.544 4.536 ( -6.059 -6.059 0.000) 8.568 4.555 ( -2.045 -2.045 0.000) 2.892 4.557 ( 1.411 1.411 0.000) 1.995 4.774 ( -1.954 -1.954 0.000) 2.763 5.097 ( 3.929 3.929 0.000) 5.557 5.528 ( 5.031 5.031 0.000) 7.115 5.823 ( -2.990 -2.990 0.000) 4.228 7.718 ( 1.981 1.981 0.000) 2.802 7.849 ( -11.990 -11.990 0.000) 16.957 8.109 ( 6.510 6.510 0.000) 9.207 8.478 ( 3.838 3.838 0.000) 5.428 8.827 ( -5.057 -5.057 0.000) 7.152 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 23.315 5.569 0.000) 23.971 1.706 ( 18.697 10.115 0.000) 21.258 3.100 ( 6.285 14.942 0.000) 16.210 3.171 ( 27.419 22.161 0.000) 35.255 3.381 ( 13.918 5.077 0.000) 14.815 3.997 ( -11.361 -5.852 0.000) 12.779 4.407 ( -6.883 -4.162 0.000) 8.044 4.514 ( -2.640 -6.991 0.000) 7.473 4.561 ( -1.008 3.164 0.000) 3.321 4.760 ( 1.451 -0.302 0.000) 1.482 5.167 ( 2.997 4.232 0.000) 5.186 5.536 ( -1.675 3.718 0.000) 4.078 5.904 ( 8.441 -13.824 0.000) 16.197 7.601 ( -13.727 -15.697 0.000) 20.852 7.773 ( 3.801 1.495 0.000) 4.084 8.230 ( 5.999 10.037 0.000) 11.693 8.528 ( 1.208 5.829 0.000) 5.952 8.724 ( -5.302 -3.004 0.000) 6.094 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 18.525 4.670 0.000) 19.104 2.132 ( 23.167 0.141 0.000) 23.167 3.209 ( 4.912 14.107 0.000) 14.937 3.583 ( 8.980 2.938 0.000) 9.448 3.598 ( 8.358 4.465 0.000) 9.476 3.816 ( -2.690 6.898 0.000) 7.404 4.301 ( -2.795 -1.268 0.000) 3.069 4.434 ( -5.679 -8.912 0.000) 10.567 4.524 ( -2.209 4.779 0.000) 5.265 4.861 ( 8.955 -2.174 0.000) 9.215 5.203 ( 0.448 4.507 0.000) 4.529 5.521 ( 0.061 -2.567 0.000) 2.568 6.077 ( 9.166 -17.523 0.000) 19.776 7.324 ( -14.929 -18.818 0.000) 24.021 7.866 ( 5.799 0.710 0.000) 5.842 8.338 ( 5.125 13.017 0.000) 13.990 8.511 ( -3.289 2.417 0.000) 4.082 8.640 ( -2.958 4.226 0.000) 5.158 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.407 ( 16.324 -0.095 0.000) 16.324 2.535 ( 17.594 -2.481 0.000) 17.768 3.283 ( 2.626 11.436 0.000) 11.734 3.487 ( -9.223 -5.173 0.000) 10.575 3.716 ( 4.378 4.353 0.000) 6.174 3.857 ( -1.141 4.968 0.000) 5.097 4.310 ( -0.220 3.166 0.000) 3.174 4.311 ( -6.323 -7.603 0.000) 9.889 4.557 ( 9.035 8.446 0.000) 12.368 5.069 ( 10.641 -4.901 0.000) 11.715 5.178 ( -2.393 4.510 0.000) 5.106 5.517 ( -1.129 -6.136 0.000) 6.239 6.261 ( 10.226 -20.512 0.000) 22.920 7.031 ( -15.279 -21.069 0.000) 26.026 7.993 ( 7.199 -0.241 0.000) 7.203 8.414 ( -6.249 -1.462 0.000) 6.418 8.428 ( 4.192 15.032 0.000) 15.606 8.599 ( -1.886 11.534 0.000) 11.688 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 10.573 -3.966 0.000) 11.293 2.756 ( 3.793 -4.587 0.000) 5.952 3.313 ( 0.819 7.857 0.000) 7.900 3.348 ( -4.208 1.680 0.000) 4.531 3.772 ( 1.489 2.120 0.000) 2.591 3.803 ( -2.599 0.456 0.000) 2.638 4.228 ( -1.445 -3.557 0.000) 3.839 4.256 ( -3.469 1.145 0.000) 3.653 4.809 ( 13.800 8.671 0.000) 16.298 5.035 ( -9.097 6.315 0.000) 11.074 5.306 ( 9.857 -7.163 0.000) 12.185 5.456 ( -5.471 -7.610 0.000) 9.373 6.480 ( 12.526 -22.143 0.000) 25.441 6.742 ( -14.484 -22.242 0.000) 26.542 8.137 ( 7.641 -1.162 0.000) 7.729 8.282 ( -7.262 -1.782 0.000) 7.477 8.500 ( 3.346 15.653 0.000) 16.007 8.557 ( -2.544 14.604 0.000) 14.824 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( 14.416 14.416 0.000) 20.388 1.928 ( 12.585 12.585 0.000) 17.797 3.360 ( 10.318 10.318 0.000) 14.592 3.513 ( 9.053 9.053 0.000) 12.803 3.523 ( 9.831 9.831 0.000) 13.903 3.917 ( 0.911 0.911 0.000) 1.289 4.325 ( -3.598 -3.598 0.000) 5.089 4.374 ( -7.280 -7.280 0.000) 10.296 4.598 ( 0.670 0.670 0.000) 0.947 4.764 ( 1.130 1.130 0.000) 1.598 5.242 ( 3.315 3.315 0.000) 4.689 5.584 ( -2.319 -2.319 0.000) 3.279 5.703 ( -3.096 -3.096 0.000) 4.378 7.285 ( -16.924 -16.924 0.000) 23.935 7.814 ( 2.865 2.865 0.000) 4.051 8.418 ( 9.178 9.178 0.000) 12.980 8.557 ( -3.071 -3.071 0.000) 4.343 8.718 ( 2.833 2.833 0.000) 4.007 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( 13.126 6.708 0.000) 14.740 2.195 ( 17.893 6.495 0.000) 19.035 3.486 ( 3.360 13.762 0.000) 14.166 3.494 ( -7.761 -8.477 0.000) 11.493 3.694 ( 8.051 5.033 0.000) 9.495 4.001 ( 0.477 5.902 0.000) 5.922 4.244 ( -5.891 -10.301 0.000) 11.867 4.349 ( 7.688 8.614 0.000) 11.545 4.596 ( 0.115 2.374 0.000) 2.377 4.821 ( 5.108 -1.678 0.000) 5.376 5.286 ( 1.010 3.851 0.000) 3.981 5.473 ( -5.551 -2.721 0.000) 6.182 5.761 ( 5.355 -14.146 0.000) 15.125 6.954 ( -17.259 -19.299 0.000) 25.890 7.886 ( 4.565 1.479 0.000) 4.798 8.467 ( -5.529 -4.327 0.000) 7.021 8.578 ( 7.347 11.535 0.000) 13.676 8.780 ( 2.802 7.612 0.000) 8.112 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 11.912 1.782 0.000) 12.044 2.522 ( 14.634 1.412 0.000) 14.702 3.345 ( -6.195 -9.074 0.000) 10.987 3.497 ( -2.156 9.775 0.000) 10.010 3.798 ( 2.505 3.182 0.000) 4.050 3.927 ( -5.657 1.993 0.000) 5.997 4.167 ( -1.324 -6.123 0.000) 6.264 4.419 ( -3.031 7.381 0.000) 7.980 4.722 ( 12.889 8.439 0.000) 15.406 4.956 ( 8.302 -6.114 0.000) 10.311 5.273 ( -2.397 4.815 0.000) 5.379 5.385 ( -4.132 -7.394 0.000) 8.470 5.887 ( 7.868 -17.547 0.000) 19.230 6.627 ( -16.516 -20.553 0.000) 26.367 7.987 ( 5.886 -0.123 0.000) 5.887 8.354 ( -6.081 -3.846 0.000) 7.195 8.700 ( 5.210 12.784 0.000) 13.805 8.817 ( 1.010 10.254 0.000) 10.304 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 8.158 -1.462 0.000) 8.288 2.696 ( 2.086 -1.510 0.000) 2.575 3.306 ( 2.933 -5.756 0.000) 6.460 3.413 ( -6.097 1.348 0.000) 6.244 3.806 ( -0.298 1.822 0.000) 1.846 3.832 ( -3.436 2.471 0.000) 4.233 4.206 ( 4.803 1.768 0.000) 5.118 4.319 ( -6.202 5.077 0.000) 8.015 4.969 ( 11.285 7.111 0.000) 13.339 5.094 ( 2.443 -5.103 0.000) 5.658 5.211 ( -1.253 2.237 0.000) 2.563 5.293 ( -5.629 -8.620 0.000) 10.295 6.072 ( 11.462 -19.549 0.000) 22.662 6.325 ( -14.568 -20.594 0.000) 25.226 8.108 ( 6.480 -1.661 0.000) 6.690 8.233 ( -6.437 -2.930 0.000) 7.073 8.779 ( 3.044 12.921 0.000) 13.274 8.818 ( -0.969 12.033 0.000) 12.072 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( 7.894 7.894 0.000) 11.163 2.371 ( 11.121 11.121 0.000) 15.728 3.313 ( -9.496 -9.496 0.000) 13.429 3.709 ( 7.398 7.398 0.000) 10.462 3.748 ( -0.359 -0.359 0.000) 0.507 4.011 ( -2.681 -2.681 0.000) 3.791 4.088 ( -3.486 -3.486 0.000) 4.929 4.604 ( 13.974 13.974 0.000) 19.762 4.610 ( 0.027 0.027 0.000) 0.038 4.808 ( 0.581 0.581 0.000) 0.821 5.343 ( 1.894 1.894 0.000) 2.678 5.378 ( -7.485 -7.485 0.000) 10.585 5.591 ( -2.660 -2.660 0.000) 3.762 6.588 ( -18.508 -18.508 0.000) 26.174 7.926 ( 2.787 2.787 0.000) 3.941 8.375 ( -5.028 -5.028 0.000) 7.111 8.775 ( 8.730 8.730 0.000) 12.346 8.906 ( 5.398 5.398 0.000) 7.633 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.476 ( 7.998 3.667 0.000) 8.799 2.591 ( 10.375 5.554 0.000) 11.768 3.157 ( -5.604 -9.812 0.000) 11.300 3.585 ( -11.593 -3.301 0.000) 12.054 3.836 ( 3.261 3.248 0.000) 4.603 3.945 ( -3.572 0.234 0.000) 3.579 4.135 ( 6.389 2.828 0.000) 6.987 4.551 ( -4.881 5.419 0.000) 7.293 4.849 ( 3.579 -4.679 0.000) 5.891 4.868 ( 11.342 5.715 0.000) 12.701 5.243 ( -5.229 -6.368 0.000) 8.240 5.352 ( -1.010 3.209 0.000) 3.364 5.615 ( 4.204 -10.062 0.000) 10.905 6.249 ( -16.459 -18.422 0.000) 24.704 7.993 ( 4.022 0.732 0.000) 4.088 8.276 ( -5.189 -4.157 0.000) 6.649 8.913 ( 5.641 9.305 0.000) 10.881 8.986 ( 2.855 7.235 0.000) 7.778 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 6.549 1.131 0.000) 6.646 2.700 ( -0.285 1.828 0.000) 1.850 3.156 ( 6.317 -8.963 0.000) 10.965 3.350 ( -12.083 -7.111 0.000) 14.020 3.866 ( 0.677 4.458 0.000) 4.509 3.889 ( -2.010 3.174 0.000) 3.757 4.280 ( 8.034 5.022 0.000) 9.475 4.431 ( -7.325 5.956 0.000) 9.441 4.932 ( 4.518 -9.081 0.000) 10.143 4.990 ( 0.227 -7.217 0.000) 7.221 5.217 ( 3.146 3.123 0.000) 4.433 5.302 ( -4.096 4.903 0.000) 6.389 5.744 ( 9.083 -14.235 0.000) 16.886 5.960 ( -13.259 -16.962 0.000) 21.530 8.079 ( 4.829 -1.261 0.000) 4.991 8.176 ( -5.162 -2.922 0.000) 5.932 8.993 ( 2.625 9.193 0.000) 9.561 9.016 ( 0.199 8.492 0.000) 8.494 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.560 ( 4.931 4.931 0.000) 6.974 2.719 ( 6.836 6.836 0.000) 9.668 2.989 ( -6.767 -6.767 0.000) 9.570 3.413 ( -11.798 -11.798 0.000) 16.685 3.922 ( 3.802 3.802 0.000) 5.377 3.946 ( 0.026 0.026 0.000) 0.037 4.230 ( 6.451 6.451 0.000) 9.123 4.608 ( -0.055 -0.055 0.000) 0.078 4.785 ( -1.834 -1.834 0.000) 2.593 4.875 ( -4.540 -4.540 0.000) 6.420 5.216 ( 3.851 3.851 0.000) 5.446 5.391 ( 0.731 0.731 0.000) 1.034 5.502 ( -1.915 -1.915 0.000) 2.708 5.925 ( -14.926 -14.926 0.000) 21.109 8.017 ( 1.817 1.817 0.000) 2.570 8.197 ( -3.993 -3.993 0.000) 5.646 9.058 ( 5.685 5.685 0.000) 8.040 9.096 ( 4.128 4.128 0.000) 5.838 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.661 ( 5.420 3.026 0.000) 6.208 2.759 ( -3.801 4.061 0.000) 5.562 2.987 ( 7.516 -8.017 0.000) 10.989 3.182 ( -11.584 -9.330 0.000) 14.874 3.951 ( 0.509 3.153 0.000) 3.194 3.958 ( 0.188 4.444 0.000) 4.448 4.376 ( 8.380 4.692 0.000) 9.604 4.534 ( -7.133 4.574 0.000) 8.473 4.774 ( 0.412 -6.941 0.000) 6.953 4.798 ( -2.348 -10.741 0.000) 10.995 5.312 ( 4.691 5.036 0.000) 6.882 5.378 ( -2.093 2.834 0.000) 3.523 5.531 ( 4.814 -7.675 0.000) 9.060 5.680 ( -10.366 -11.946 0.000) 15.817 8.062 ( 2.808 -0.423 0.000) 2.840 8.124 ( -3.540 -2.410 0.000) 4.283 9.134 ( 2.235 5.453 0.000) 5.893 9.145 ( 1.005 4.956 0.000) 5.057 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 4.241 4.241 0.000) 5.998 2.813 ( -2.272 -2.272 0.000) 3.212 2.895 ( 2.275 2.275 0.000) 3.217 3.013 ( -7.923 -7.923 0.000) 11.204 4.004 ( 2.103 2.103 0.000) 2.974 4.016 ( 1.196 1.196 0.000) 1.692 4.469 ( 5.549 5.549 0.000) 7.847 4.606 ( -5.554 -5.554 0.000) 7.855 4.608 ( 0.028 0.028 0.000) 0.040 4.671 ( -3.902 -3.902 0.000) 5.518 5.389 ( 2.684 2.684 0.000) 3.795 5.409 ( 0.330 0.330 0.000) 0.466 5.449 ( -0.742 -0.742 0.000) 1.050 5.505 ( -6.108 -6.108 0.000) 8.639 8.064 ( 0.594 0.594 0.000) 0.840 8.085 ( -1.588 -1.588 0.000) 2.246 9.204 ( 1.895 1.895 0.000) 2.680 9.208 ( 1.528 1.528 0.000) 2.161 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 0.000 0.000 26.484) 26.484 0.541 ( 0.000 0.000 26.484) 26.484 0.886 ( 0.000 0.000 43.713) 43.713 2.435 ( 0.000 0.000 -6.835) 6.835 2.435 ( 0.000 0.000 -6.835) 6.835 4.440 ( -0.000 -0.000 -18.432) 18.432 4.493 ( -0.000 0.000 2.000) 2.000 4.493 ( 0.000 0.000 2.000) 2.000 4.902 ( 0.000 0.000 -0.419) 0.419 4.902 ( -0.000 -0.000 -0.419) 0.419 4.906 ( 0.000 0.000 -0.431) 0.431 5.866 ( -0.000 0.000 7.366) 7.366 5.962 ( -0.000 0.000 0.006) 0.006 5.962 ( 0.000 0.000 0.006) 0.006 7.644 ( 0.000 0.000 -0.398) 0.398 8.310 ( -0.000 -0.000 -0.074) 0.074 8.310 ( 0.000 0.000 -0.074) 0.074 11.659 ( -0.000 -0.000 1.436) 1.436 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 13.699 0.000 17.294) 22.063 0.792 ( 21.782 0.000 17.642) 28.031 1.318 ( 33.722 0.000 31.520) 46.159 2.468 ( 3.426 0.000 -6.398) 7.258 2.579 ( 13.036 0.000 -6.708) 14.661 4.334 ( -6.255 0.000 -11.405) 13.008 4.477 ( -2.786 0.000 -10.483) 10.847 4.491 ( -0.337 0.000 1.695) 1.728 4.873 ( -3.547 0.000 -0.038) 3.547 4.887 ( -1.532 0.000 -0.291) 1.559 5.018 ( 6.169 0.000 3.774) 7.232 5.269 ( -8.933 0.000 11.390) 14.475 6.000 ( 3.886 0.000 -0.007) 3.886 7.044 ( 42.609 0.000 -28.854) 51.460 7.654 ( 1.122 0.000 -0.296) 1.161 8.282 ( -2.840 0.000 -0.079) 2.841 8.304 ( -0.637 0.000 -0.031) 0.638 10.383 ( -67.812 0.000 58.268) 89.408 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 23.585 0.000 3.761) 23.883 1.267 ( 26.108 0.000 10.148) 28.011 2.025 ( 38.170 0.000 22.100) 44.106 2.564 ( 6.294 0.000 -5.216) 8.175 2.878 ( 16.427 0.000 -7.922) 18.238 4.212 ( -6.741 0.000 -10.986) 12.889 4.409 ( -3.710 0.000 -11.437) 12.023 4.476 ( -1.345 0.000 0.887) 1.611 4.782 ( -4.179 0.000 2.244) 4.744 4.841 ( -3.279 0.000 0.036) 3.279 5.090 ( 3.125 0.000 8.844) 9.380 5.314 ( 7.358 0.000 0.528) 7.377 6.113 ( 7.837 0.000 -0.033) 7.837 7.567 ( 14.647 0.000 -18.015) 23.218 7.700 ( 4.709 0.000 -2.077) 5.146 8.201 ( -5.606 0.000 -0.089) 5.607 8.283 ( -1.614 0.000 0.028) 1.615 9.489 ( -31.082 0.000 37.517) 48.720 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.461 ( 24.597 0.000 -1.213) 24.627 1.771 ( 25.747 0.000 6.119) 26.464 2.704 ( 8.091 0.000 -3.580) 8.847 2.753 ( 36.621 0.000 16.146) 40.022 3.147 ( 10.011 0.000 -13.219) 16.582 4.077 ( -7.046 0.000 -4.255) 8.231 4.342 ( -3.287 0.000 -9.473) 10.027 4.436 ( -2.820 0.000 -0.152) 2.824 4.759 ( -5.266 0.000 0.413) 5.282 4.761 ( 2.885 0.000 1.492) 3.248 5.153 ( 2.965 0.000 8.612) 9.108 5.458 ( 7.026 0.000 -0.699) 7.060 6.299 ( 11.386 0.000 -0.058) 11.386 7.709 ( 4.351 0.000 -4.362) 6.161 7.837 ( 6.760 0.000 -7.896) 10.394 8.067 ( -8.219 0.000 -0.096) 8.220 8.239 ( -2.970 0.000 -0.080) 2.971 9.033 ( -18.261 0.000 17.868) 25.549 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 23.351 0.000 -3.956) 23.684 2.246 ( 23.196 0.000 3.506) 23.459 2.865 ( 8.201 0.000 -1.817) 8.400 3.230 ( -0.213 0.000 -19.216) 19.217 3.416 ( 30.178 0.000 11.602) 32.331 3.952 ( -5.661 0.000 3.686) 6.755 4.282 ( -2.539 0.000 -3.996) 4.734 4.370 ( -3.789 0.000 -1.097) 3.945 4.639 ( -7.126 0.000 0.691) 7.159 4.904 ( 11.298 0.000 -1.147) 11.357 5.188 ( 0.443 0.000 8.515) 8.526 5.574 ( 4.749 0.000 -1.250) 4.910 6.545 ( 13.883 0.000 -0.076) 13.883 7.790 ( 4.041 0.000 -4.255) 5.868 7.885 ( -10.592 0.000 -0.095) 10.592 7.941 ( 4.720 0.000 -4.654) 6.628 8.168 ( -4.307 0.000 -0.567) 4.345 8.741 ( -12.678 0.000 6.538) 14.264 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 20.606 0.000 -6.753) 21.684 2.651 ( 18.366 0.000 1.662) 18.441 3.003 ( 5.528 0.000 -0.323) 5.538 3.151 ( -6.965 0.000 -20.884) 22.015 3.844 ( 9.911 0.000 8.921) 13.335 3.866 ( -2.649 0.000 5.794) 6.371 4.302 ( -2.863 0.000 -1.556) 3.259 4.325 ( 10.741 0.000 2.385) 11.003 4.491 ( -7.899 0.000 0.696) 7.930 5.084 ( -0.122 0.000 3.122) 3.125 5.221 ( 8.867 0.000 2.519) 9.218 5.630 ( 0.799 0.000 -1.689) 1.868 6.826 ( 15.068 0.000 -0.085) 15.068 7.661 ( -12.621 0.000 -0.089) 12.621 7.856 ( 2.759 0.000 -5.467) 6.124 8.039 ( 4.366 0.000 -2.416) 4.990 8.082 ( -3.034 0.000 -1.345) 3.318 8.526 ( -9.940 0.000 0.937) 9.984 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.709 ( 16.292 0.000 -10.854) 19.576 2.935 ( 10.679 0.000 0.651) 10.698 2.975 ( -11.338 0.000 -16.474) 19.998 3.051 ( -1.300 0.000 0.382) 1.355 3.838 ( 0.493 0.000 6.592) 6.611 3.875 ( -2.543 0.000 5.057) 5.660 4.280 ( 1.132 0.000 -1.026) 1.528 4.352 ( -5.989 0.000 0.108) 5.990 4.645 ( 18.009 0.000 6.245) 19.061 4.941 ( -12.069 0.000 6.608) 13.760 5.442 ( 10.582 0.000 -1.839) 10.741 5.593 ( -4.857 0.000 -2.015) 5.258 7.118 ( 15.075 0.000 -0.085) 15.075 7.402 ( -14.176 0.000 -0.085) 14.176 7.908 ( 3.032 0.000 -4.840) 5.711 7.980 ( -4.371 0.000 -3.297) 5.475 8.188 ( 7.840 0.000 -1.523) 7.987 8.348 ( -8.703 0.000 -1.160) 8.780 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 14.234 14.234 12.205) 23.541 0.847 ( 12.959 12.959 17.559) 25.381 1.645 ( 27.957 27.957 24.302) 46.409 2.561 ( 6.309 6.309 -6.601) 11.099 2.642 ( 8.854 8.854 -6.235) 13.988 4.283 ( -4.177 -4.177 -12.799) 14.096 4.445 ( -2.774 -2.774 -11.547) 12.196 4.524 ( 1.437 1.437 2.223) 3.012 4.785 ( -5.287 -5.287 0.115) 7.478 4.955 ( 2.615 2.615 -0.705) 3.765 5.023 ( 0.177 0.177 8.272) 8.276 5.298 ( 3.310 3.310 4.810) 6.712 5.921 ( -2.048 -2.048 -0.142) 2.900 7.367 ( 22.500 22.500 -25.602) 40.841 7.662 ( 0.971 0.971 -0.158) 1.382 8.194 ( -6.011 -6.011 -0.186) 8.503 8.357 ( 2.371 2.371 0.106) 3.355 9.925 ( -33.956 -33.956 52.084) 70.843 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.104 ( 19.730 11.258 4.957) 23.250 1.264 ( 25.027 2.043 11.741) 27.719 2.257 ( 33.859 21.161 17.585) 43.629 2.670 ( 6.139 10.171 -5.597) 13.133 2.906 ( 15.622 3.091 -8.084) 17.859 4.184 ( -6.039 -2.701 -11.140) 12.957 4.380 ( -3.651 -2.748 -11.610) 12.477 4.528 ( -0.963 3.971 1.784) 4.458 4.691 ( -3.855 -5.601 0.764) 6.842 4.931 ( -3.684 5.295 3.838) 7.506 5.074 ( 4.200 -1.421 6.799) 8.117 5.378 ( 4.505 6.256 -0.403) 7.720 5.980 ( 7.222 -10.811 -0.371) 13.006 7.677 ( 4.574 5.224 -5.102) 8.617 7.733 ( 11.160 7.083 -11.792) 17.713 8.058 ( -8.103 -9.964 -0.256) 12.846 8.386 ( 0.638 5.915 0.199) 5.952 9.357 ( -24.023 -12.027 32.053) 41.822 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 22.409 5.920 -0.353) 23.181 1.758 ( 25.605 -0.320 8.029) 26.836 2.802 ( 7.923 9.761 -3.914) 13.167 2.912 ( 32.874 15.070 13.174) 38.489 3.164 ( 9.547 1.699 -13.627) 16.725 4.060 ( -6.398 -1.580 -3.704) 7.560 4.312 ( -3.386 -2.908 -9.556) 10.547 4.487 ( -3.144 4.320 0.318) 5.353 4.654 ( -0.198 -5.247 1.030) 5.351 4.860 ( -2.639 4.489 4.003) 6.568 5.151 ( 3.411 0.014 6.450) 7.297 5.467 ( 4.598 1.125 -1.319) 4.914 6.162 ( 10.971 -12.526 -0.626) 16.663 7.745 ( 4.062 1.960 -0.795) 4.579 7.880 ( -9.614 -12.699 -0.752) 15.946 7.918 ( 6.473 7.714 -9.532) 13.866 8.381 ( -1.209 9.022 0.074) 9.103 8.977 ( -16.125 -5.347 15.628) 23.083 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( 21.705 2.345 -3.461) 22.104 2.232 ( 23.099 -1.112 5.050) 23.671 2.953 ( 7.581 8.749 -2.221) 11.788 3.244 ( -0.730 1.142 -20.153) 20.198 3.504 ( 26.906 8.679 10.300) 30.089 3.952 ( -4.548 0.323 4.534) 6.430 4.253 ( -2.068 -2.574 -4.427) 5.523 4.417 ( -3.791 4.126 -0.956) 5.684 4.613 ( -5.368 -2.694 2.808) 6.630 4.910 ( 8.665 0.505 -0.110) 8.680 5.193 ( 0.628 0.592 6.611) 6.667 5.549 ( 3.661 -2.345 -1.580) 4.625 6.388 ( 12.277 -14.428 -0.656) 18.956 7.665 ( -12.079 -16.600 -0.325) 20.532 7.840 ( 5.726 2.428 -1.147) 6.325 8.022 ( 4.326 9.298 -6.981) 12.406 8.340 ( -2.978 11.638 -0.439) 12.021 8.713 ( -11.710 -2.619 5.754) 13.308 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 19.043 -0.637 -6.202) 20.038 2.627 ( 17.214 -2.148 2.342) 17.504 3.077 ( 4.506 7.095 -1.312) 8.507 3.173 ( -5.351 1.966 -20.061) 20.856 3.844 ( 4.934 -0.891 4.431) 6.691 3.900 ( 0.206 4.451 10.282) 11.206 4.272 ( 1.574 -1.437 -0.762) 2.263 4.392 ( 4.798 4.224 0.455) 6.408 4.485 ( -5.325 0.044 3.280) 6.255 5.088 ( 2.640 0.094 0.481) 2.685 5.205 ( 5.709 -1.264 3.674) 6.905 5.593 ( 0.410 -3.774 -1.853) 4.224 6.632 ( 12.986 -17.327 -0.584) 21.661 7.419 ( -13.390 -18.888 -0.358) 23.156 7.959 ( 6.400 4.910 -2.275) 8.381 8.101 ( 4.314 8.886 -4.766) 10.967 8.269 ( -4.282 13.496 -1.411) 14.229 8.513 ( -9.343 -0.956 0.751) 9.421 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.666 ( 13.993 -3.625 -9.030) 17.044 2.829 ( 0.429 -5.926 -4.911) 7.708 3.080 ( 0.202 5.746 -9.995) 11.531 3.126 ( -1.341 6.690 -2.058) 7.126 3.862 ( 0.857 1.760 6.140) 6.445 3.891 ( -1.745 2.316 7.390) 7.938 4.263 ( 0.388 -1.589 -0.358) 1.675 4.324 ( -5.752 -2.766 1.434) 6.542 4.698 ( 16.457 5.113 4.478) 17.805 4.970 ( -11.071 2.915 4.734) 12.389 5.403 ( 10.199 -3.963 -1.610) 11.060 5.551 ( -4.926 -4.248 -2.025) 6.813 6.888 ( 13.615 -19.545 -0.508) 23.825 7.154 ( -13.886 -20.028 -0.428) 24.375 8.076 ( 5.580 10.582 -3.357) 12.425 8.174 ( -3.796 13.231 -2.947) 14.076 8.208 ( 5.239 5.153 -2.345) 7.713 8.346 ( -8.027 0.821 -1.312) 8.174 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 15.611 15.611 4.281) 22.489 1.400 ( 14.939 14.939 11.334) 23.975 2.741 ( 27.403 27.403 12.329) 40.667 2.889 ( 10.105 10.105 -6.360) 15.642 3.018 ( 9.334 9.334 -9.386) 16.197 4.112 ( -4.634 -4.634 -8.041) 10.373 4.314 ( -3.771 -3.771 -11.721) 12.877 4.588 ( 1.676 1.676 2.924) 3.764 4.591 ( -4.367 -4.367 0.885) 6.238 4.976 ( -1.954 -1.954 12.482) 12.784 5.084 ( 3.767 3.767 -1.304) 5.484 5.503 ( 4.238 4.238 -2.288) 6.415 5.818 ( -3.054 -3.054 -0.430) 4.340 7.720 ( 2.015 2.015 0.156) 2.854 7.845 ( -12.027 -12.027 -0.384) 17.013 7.941 ( 10.797 10.797 -11.988) 19.413 8.482 ( 3.890 3.890 0.308) 5.510 9.095 ( -13.854 -13.854 20.714) 28.513 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 16.885 11.380 2.134) 20.473 1.799 ( 22.097 5.089 8.370) 24.171 3.043 ( 7.094 13.925 -5.573) 16.592 3.209 ( 7.757 3.041 -14.251) 16.508 3.269 ( 26.111 20.097 8.509) 34.031 4.023 ( -3.896 -1.939 -0.256) 4.360 4.245 ( -3.222 -3.581 -9.746) 10.872 4.517 ( -3.227 -3.942 0.704) 5.143 4.604 ( -0.063 1.975 3.542) 4.056 4.914 ( -3.098 0.772 9.545) 10.065 5.167 ( 3.936 2.003 0.617) 4.460 5.507 ( -1.556 2.970 -2.648) 4.272 5.892 ( 8.121 -13.865 -1.074) 16.104 7.596 ( -13.718 -15.727 -0.423) 20.873 7.774 ( 3.712 1.540 0.109) 4.020 8.122 ( 8.036 11.373 -8.744) 16.443 8.533 ( 1.333 6.377 0.270) 6.521 8.850 ( -11.303 -7.148 10.405) 16.945 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 17.377 5.481 -1.994) 18.329 2.224 ( 21.269 0.835 6.788) 22.341 3.173 ( 6.159 13.010 -3.627) 14.844 3.262 ( -1.858 0.419 -19.966) 20.057 3.693 ( 15.010 8.317 6.144) 18.227 3.994 ( 1.352 5.157 7.720) 9.382 4.206 ( 0.574 -1.298 -5.617) 5.794 4.454 ( -3.575 -3.622 0.959) 5.179 4.578 ( -3.000 1.844 5.101) 6.199 4.914 ( 4.406 -0.445 3.334) 5.544 5.218 ( 1.078 2.162 1.984) 3.126 5.494 ( 0.138 -3.080 -2.461) 3.945 6.064 ( 9.301 -17.683 -1.195) 20.016 7.319 ( -14.904 -18.821 -0.389) 24.011 7.864 ( 5.596 0.796 -0.158) 5.654 8.256 ( 6.051 13.253 -7.128) 16.219 8.522 ( -3.017 4.772 0.523) 5.670 8.671 ( -6.768 0.624 2.873) 7.379 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 15.340 0.644 -4.993) 16.145 2.584 ( 14.882 -1.826 3.478) 15.392 3.185 ( -4.128 0.734 -17.667) 18.158 3.267 ( 2.732 9.731 -3.155) 10.588 3.826 ( 2.529 -0.782 4.581) 5.291 4.008 ( -1.052 5.680 9.971) 11.524 4.274 ( 0.996 2.013 -2.897) 3.665 4.373 ( -5.611 -4.630 5.882) 9.355 4.576 ( 7.996 7.870 2.109) 11.416 5.061 ( 8.399 -3.291 -1.117) 9.090 5.206 ( -1.532 1.991 2.877) 3.820 5.492 ( -1.011 -6.406 -2.307) 6.884 6.252 ( 10.440 -20.531 -0.854) 23.049 7.027 ( -15.271 -21.025 -0.354) 25.988 7.987 ( 6.956 -0.055 -0.574) 6.979 8.361 ( 4.851 14.705 -5.959) 16.591 8.416 ( -6.988 -0.639 0.023) 7.018 8.585 ( -3.164 10.639 -1.282) 11.173 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.598 ( 10.974 -2.986 -6.971) 13.340 2.730 ( -0.937 -4.205 -3.985) 5.869 3.171 ( 3.620 3.123 -9.870) 10.967 3.261 ( -3.516 6.413 -3.727) 8.209 3.887 ( 4.484 1.005 8.276) 9.466 3.972 ( -3.098 5.196 10.670) 12.265 4.234 ( -1.988 -2.053 -0.446) 2.893 4.259 ( -4.498 -2.015 1.844) 5.262 4.824 ( 13.769 7.484 1.761) 15.770 5.046 ( -8.492 4.486 1.155) 9.674 5.298 ( 8.633 -6.455 -0.753) 10.806 5.435 ( -5.108 -7.508 -1.964) 9.291 6.474 ( 12.656 -22.060 -0.538) 25.438 6.738 ( -14.528 -22.154 -0.383) 26.496 8.127 ( 7.528 -0.864 -0.924) 7.633 8.273 ( -7.541 -1.444 -0.824) 7.722 8.449 ( 4.188 15.451 -4.740) 16.695 8.523 ( -3.501 14.262 -3.155) 15.020 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.938 ( 11.903 11.903 1.289) 16.883 1.961 ( 13.771 13.771 8.308) 21.174 3.256 ( 1.722 1.722 -17.543) 17.711 3.291 ( 10.124 10.124 -6.658) 15.791 3.621 ( 13.882 13.882 6.014) 20.532 4.027 ( 4.016 4.016 5.860) 8.161 4.192 ( -1.183 -1.183 -8.696) 8.855 4.414 ( -5.625 -5.625 3.362) 8.636 4.642 ( 1.080 1.080 4.105) 4.380 4.899 ( -1.588 -1.588 10.081) 10.328 5.223 ( 3.213 3.213 -1.819) 4.894 5.538 ( -2.643 -2.643 -4.328) 5.719 5.698 ( -3.053 -3.053 -0.474) 4.344 7.281 ( -16.897 -16.897 -0.426) 23.900 7.815 ( 2.803 2.803 0.084) 3.965 8.329 ( 9.830 9.830 -7.460) 15.777 8.592 ( -1.842 -1.842 2.141) 3.372 8.750 ( -1.311 -1.311 3.193) 3.692 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 11.471 7.861 -0.894) 13.935 2.279 ( 17.088 5.269 6.794) 19.129 3.235 ( -3.744 -3.002 -18.157) 18.781 3.430 ( 4.341 12.427 -5.476) 14.257 3.770 ( 3.346 0.631 3.721) 5.044 4.098 ( 0.310 2.452 6.479) 6.934 4.270 ( 3.167 2.044 -4.308) 5.724 4.340 ( 3.823 1.370 6.683) 7.820 4.641 ( -0.653 3.000 4.367) 5.338 4.891 ( 1.784 -1.747 5.553) 6.088 5.271 ( 1.415 3.021 -1.289) 3.577 5.434 ( -5.228 -3.514 -3.758) 7.335 5.750 ( 5.414 -13.708 -0.987) 14.772 6.950 ( -17.198 -19.244 -0.341) 25.811 7.885 ( 4.453 1.500 -0.078) 4.699 8.475 ( -1.508 0.635 -1.109) 1.977 8.516 ( 2.638 6.244 -3.865) 7.803 8.773 ( 1.822 6.862 -0.670) 7.132 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 10.796 2.547 -3.953) 11.776 2.575 ( 12.069 1.243 4.067) 12.796 3.151 ( -3.205 -4.032 -14.852) 15.720 3.455 ( -2.219 8.621 -3.342) 9.509 3.813 ( 2.431 -0.799 3.415) 4.267 4.101 ( 0.492 4.472 8.723) 9.815 4.201 ( -4.725 -8.483 3.423) 10.296 4.420 ( -3.333 8.273 1.727) 9.085 4.732 ( 11.537 7.882 1.339) 14.036 4.977 ( 6.471 -4.909 1.471) 8.254 5.266 ( -2.072 3.599 -0.550) 4.189 5.355 ( -3.503 -7.570 -2.868) 8.821 5.880 ( 8.135 -17.306 -0.632) 19.133 6.624 ( -16.464 -20.467 -0.232) 26.268 7.984 ( 5.775 0.034 -0.286) 5.782 8.358 ( -6.659 -3.799 0.363) 7.675 8.633 ( 5.691 12.739 -6.114) 15.233 8.794 ( 0.175 9.857 -2.195) 10.100 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.561 ( 8.513 -0.802 -5.663) 10.256 2.675 ( -1.974 -1.278 -3.122) 3.908 3.184 ( 6.904 -1.891 -7.466) 10.343 3.347 ( -8.211 2.014 -3.700) 9.229 3.897 ( 6.286 0.038 8.893) 10.890 4.035 ( -7.171 -0.568 12.830) 14.709 4.198 ( 4.319 1.973 -0.684) 4.798 4.308 ( -6.512 5.505 -0.866) 8.571 4.964 ( 10.715 6.129 -0.183) 12.345 5.084 ( 1.351 -3.735 -0.967) 4.088 5.212 ( -0.973 0.728 0.161) 1.226 5.278 ( -4.680 -7.858 -1.421) 9.256 6.069 ( 11.586 -19.378 -0.285) 22.579 6.323 ( -14.574 -20.470 -0.182) 25.129 8.103 ( 6.454 -1.377 -0.424) 6.613 8.230 ( -6.630 -2.640 -0.301) 7.142 8.724 ( 3.766 12.768 -5.054) 14.239 8.778 ( -1.807 11.762 -3.670) 12.453 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 6.958 6.958 -1.979) 10.037 2.438 ( 10.692 10.692 6.411) 16.424 3.144 ( -5.980 -5.980 -14.270) 16.588 3.631 ( 7.205 7.205 -7.180) 12.466 3.739 ( -3.365 -3.365 1.457) 4.977 4.128 ( -1.332 -1.332 4.056) 4.472 4.148 ( -2.828 -2.828 7.813) 8.777 4.585 ( 13.097 13.097 -0.152) 18.522 4.672 ( 0.519 0.519 5.615) 5.663 4.863 ( -0.322 -0.322 4.468) 4.491 5.322 ( 1.869 1.869 -2.073) 3.359 5.330 ( -7.121 -7.121 -4.608) 11.075 5.589 ( -2.559 -2.559 -0.183) 3.624 6.585 ( -18.423 -18.423 -0.211) 26.055 7.926 ( 2.810 2.810 -0.041) 3.974 8.385 ( -5.408 -5.408 0.992) 7.713 8.703 ( 8.885 8.885 -6.571) 14.180 8.888 ( 4.784 4.784 -1.798) 7.000 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( 7.023 3.634 -3.892) 8.813 2.641 ( 8.483 5.575 4.455) 11.085 3.041 ( -3.029 -6.922 -10.211) 12.703 3.554 ( -10.752 -0.323 -1.397) 10.847 3.795 ( 5.748 -0.055 -2.205) 6.156 4.054 ( -2.951 -5.316 5.267) 8.044 4.198 ( 3.904 5.323 6.778) 9.462 4.580 ( -6.618 7.435 2.421) 10.244 4.831 ( 8.049 -1.678 0.460) 8.235 4.912 ( 5.767 1.124 2.384) 6.341 5.213 ( -4.038 -5.741 -2.875) 7.585 5.334 ( -0.770 2.850 -1.824) 3.470 5.613 ( 4.285 -9.795 -0.111) 10.692 6.248 ( -16.382 -18.322 -0.061) 24.578 7.993 ( 4.060 0.907 0.013) 4.160 8.281 ( -5.392 -4.076 0.478) 6.777 8.847 ( 6.019 9.367 -6.115) 12.703 8.955 ( 2.172 6.791 -2.937) 7.712 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 6.920 1.534 -4.882) 8.606 2.682 ( -3.842 1.918 -2.655) 5.049 3.105 ( 9.318 -5.785 -3.034) 11.380 3.325 ( -12.288 -4.364 -0.927) 13.073 3.899 ( 5.118 0.365 3.164) 6.028 3.990 ( -4.108 -2.178 6.217) 7.763 4.295 ( 6.217 6.246 2.194) 9.082 4.433 ( -7.855 6.695 0.258) 10.324 4.938 ( 4.371 -7.838 0.818) 9.011 4.992 ( -0.035 -6.260 0.219) 6.264 5.205 ( 3.523 2.996 -1.109) 4.756 5.289 ( -3.816 4.318 -1.325) 5.914 5.744 ( 9.135 -14.069 0.031) 16.775 5.961 ( -13.228 -16.842 0.042) 21.416 8.080 ( 4.885 -0.973 0.097) 4.982 8.178 ( -5.259 -2.635 0.227) 5.886 8.936 ( 3.206 9.108 -5.275) 11.003 8.971 ( -0.490 8.227 -4.152) 9.228 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 4.793 4.793 -4.327) 8.042 2.772 ( 6.527 6.527 5.022) 10.508 2.909 ( -5.333 -5.333 -7.628) 10.727 3.424 ( -10.974 -10.974 2.092) 15.660 3.840 ( 3.768 3.768 -7.246) 8.995 3.997 ( -1.486 -1.486 4.089) 4.597 4.301 ( 5.291 5.291 5.948) 9.558 4.687 ( 0.323 0.323 6.986) 7.001 4.726 ( -3.423 -3.423 -4.197) 6.407 4.912 ( -2.775 -2.775 2.376) 4.587 5.200 ( 4.165 4.165 -1.531) 6.087 5.370 ( 0.750 0.750 -2.097) 2.350 5.504 ( -1.829 -1.829 0.167) 2.592 5.926 ( -14.844 -14.844 0.107) 20.992 8.021 ( 1.980 1.980 0.322) 2.818 8.203 ( -3.928 -3.928 0.622) 5.589 8.994 ( 5.911 5.911 -5.871) 10.215 9.055 ( 3.645 3.645 -3.760) 6.381 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.617 ( 5.970 3.454 -4.200) 8.076 2.738 ( -6.348 3.382 -3.044) 7.810 2.987 ( 9.807 -5.655 1.158) 11.380 3.197 ( -11.705 -8.047 1.991) 14.343 3.912 ( 3.443 0.992 -4.173) 5.500 3.967 ( -2.106 -0.571 0.773) 2.315 4.409 ( 6.180 5.314 3.220) 8.763 4.547 ( -8.121 4.731 0.474) 9.411 4.786 ( 3.634 -7.498 3.067) 8.879 4.850 ( -3.214 -6.677 3.681) 8.274 5.296 ( 4.529 4.811 -1.632) 6.806 5.359 ( -1.952 2.703 -1.930) 3.853 5.534 ( 4.826 -7.579 0.264) 8.989 5.682 ( -10.320 -11.872 0.224) 15.732 8.068 ( 2.912 -0.197 0.567) 2.974 8.131 ( -3.554 -2.208 0.675) 4.238 9.076 ( 2.614 5.466 -5.344) 8.079 9.096 ( 0.537 4.719 -4.600) 6.612 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.695 ( 4.412 4.412 -3.592) 7.199 2.767 ( -1.854 -1.854 -4.368) 5.094 2.939 ( 2.145 2.145 4.142) 5.135 3.043 ( -7.396 -7.396 3.124) 10.916 3.934 ( 1.204 1.204 -6.987) 7.192 3.955 ( -0.843 -0.843 -4.435) 4.592 4.502 ( 4.555 4.555 2.611) 6.951 4.582 ( -2.516 -2.516 -0.993) 3.695 4.698 ( 0.178 0.178 7.763) 7.767 4.749 ( -4.025 -4.025 6.206) 8.421 5.370 ( 2.567 2.567 -1.974) 4.133 5.389 ( 0.363 0.363 -2.007) 2.072 5.453 ( -0.707 -0.707 0.397) 1.076 5.508 ( -6.092 -6.092 0.304) 8.620 8.073 ( 0.696 0.696 0.868) 1.312 8.095 ( -1.532 -1.532 0.911) 2.350 9.148 ( 2.006 2.006 -5.236) 5.956 9.154 ( 1.341 1.341 -4.975) 5.324 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 0.000 0.000 24.494) 24.494 1.055 ( 0.000 0.000 24.494) 24.494 1.748 ( -0.000 0.000 41.938) 41.938 2.237 ( -0.000 -0.000 -12.714) 12.714 2.237 ( 0.000 0.000 -12.714) 12.714 3.953 ( -0.000 -0.000 -28.903) 28.903 4.543 ( 0.000 -0.000 2.591) 2.591 4.543 ( 0.000 0.000 2.591) 2.591 4.890 ( -0.000 -0.000 -0.699) 0.699 4.890 ( -0.000 0.000 -0.699) 0.699 4.905 ( 0.000 0.000 0.178) 0.178 5.963 ( 0.000 0.000 0.007) 0.007 5.963 ( 0.000 0.000 0.007) 0.007 6.012 ( 0.000 0.000 6.273) 6.273 7.634 ( -0.000 -0.000 -0.497) 0.497 8.308 ( -0.000 0.000 -0.092) 0.092 8.308 ( -0.000 0.000 -0.092) 0.092 11.693 ( -0.000 0.000 1.773) 1.773 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 3.213 0.000 25.265) 25.468 1.194 ( 13.503 0.000 21.031) 24.993 2.001 ( 23.051 0.000 35.230) 42.101 2.283 ( 4.695 0.000 -11.902) 12.795 2.362 ( 11.591 0.000 -14.433) 18.511 3.951 ( 0.145 0.000 -25.519) 25.519 4.388 ( -11.042 0.000 -0.065) 11.042 4.532 ( -1.108 0.000 2.170) 2.436 4.861 ( -2.931 0.000 -0.770) 3.030 4.879 ( -1.174 0.000 -0.478) 1.268 5.061 ( 11.118 0.000 1.352) 11.200 5.455 ( -16.151 0.000 6.448) 17.391 6.000 ( 3.857 0.000 -0.008) 3.857 6.736 ( 35.604 0.000 -6.772) 36.242 7.647 ( 1.397 0.000 -0.320) 1.433 8.280 ( -2.851 0.000 -0.098) 2.853 8.303 ( -0.558 0.000 -0.052) 0.560 11.089 ( -50.609 0.000 18.830) 53.998 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 13.101 0.000 18.587) 22.740 1.528 ( 20.043 0.000 14.925) 24.989 2.412 ( 8.485 0.000 -9.703) 12.889 2.534 ( 30.619 0.000 26.897) 40.755 2.610 ( 12.268 0.000 -18.220) 21.965 3.976 ( 2.511 0.000 -15.109) 15.316 4.199 ( -7.847 0.000 -6.817) 10.394 4.497 ( -2.577 0.000 1.112) 2.807 4.784 ( -3.959 0.000 -0.912) 4.062 4.842 ( -2.775 0.000 0.023) 2.775 5.248 ( 6.408 0.000 5.623) 8.525 5.335 ( 2.518 0.000 1.663) 3.017 6.112 ( 7.803 0.000 -0.041) 7.803 7.273 ( 19.945 0.000 -10.160) 22.384 7.692 ( 3.321 0.000 -0.017) 3.321 8.198 ( -5.619 0.000 -0.111) 5.620 8.283 ( -1.626 0.000 -0.018) 1.626 10.124 ( -45.339 0.000 23.675) 51.148 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 18.152 0.000 9.583) 20.526 1.935 ( 21.524 0.000 9.633) 23.581 2.600 ( 10.729 0.000 -6.650) 12.623 2.780 ( 4.799 0.000 -22.233) 22.745 3.140 ( 31.309 0.000 20.839) 37.611 3.975 ( -4.216 0.000 -4.744) 6.347 4.165 ( 5.321 0.000 -9.373) 10.778 4.433 ( -4.086 0.000 -0.141) 4.089 4.746 ( 0.825 0.000 -1.999) 2.163 4.769 ( -4.863 0.000 0.487) 4.887 5.320 ( 2.925 0.000 6.394) 7.031 5.456 ( 6.776 0.000 1.013) 6.852 6.298 ( 11.359 0.000 -0.072) 11.359 7.534 ( 8.388 0.000 -9.540) 12.703 7.777 ( 5.399 0.000 -0.439) 5.417 8.065 ( -8.224 0.000 -0.120) 8.224 8.236 ( -3.342 0.000 -0.213) 3.349 9.383 ( -31.730 0.000 15.093) 35.136 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 18.583 0.000 2.256) 18.719 2.340 ( 20.055 0.000 5.426) 20.776 2.804 ( -1.551 0.000 -21.969) 22.023 2.811 ( 10.772 0.000 -3.365) 11.285 3.704 ( 25.396 0.000 15.151) 29.572 3.894 ( -2.757 0.000 -6.282) 6.861 4.278 ( 5.001 0.000 1.622) 5.257 4.345 ( -4.706 0.000 -1.207) 4.858 4.654 ( -6.978 0.000 0.720) 7.015 4.846 ( 9.726 0.000 -4.553) 10.739 5.358 ( 0.568 0.000 6.783) 6.807 5.561 ( 3.923 0.000 0.702) 3.985 6.543 ( 13.866 0.000 -0.094) 13.866 7.644 ( 3.951 0.000 -8.655) 9.514 7.883 ( -10.586 0.000 -0.119) 10.587 7.888 ( 5.950 0.000 -1.036) 6.039 8.153 ( -5.278 0.000 -0.899) 5.354 8.880 ( -21.141 0.000 6.400) 22.089 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( 15.812 0.000 -3.886) 16.282 2.694 ( 16.291 0.000 2.371) 16.462 2.746 ( -4.020 0.000 -18.738) 19.164 2.992 ( 7.243 0.000 -0.691) 7.276 3.851 ( 0.032 0.000 -4.111) 4.111 4.023 ( 3.402 0.000 6.762) 7.570 4.267 ( -2.887 0.000 -1.699) 3.350 4.459 ( 16.816 0.000 9.772) 19.449 4.505 ( -8.217 0.000 0.614) 8.240 5.075 ( 11.590 0.000 -3.868) 12.218 5.331 ( -2.833 0.000 6.686) 7.262 5.599 ( -0.279 0.000 -0.910) 0.952 6.824 ( 15.063 0.000 -0.105) 15.063 7.659 ( -12.613 0.000 -0.111) 12.614 7.710 ( 3.389 0.000 -7.918) 8.612 8.000 ( 3.305 0.000 -1.348) 3.570 8.044 ( -3.312 0.000 -2.190) 3.971 8.546 ( -14.005 0.000 0.941) 14.037 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.489 ( 10.816 0.000 -9.544) 14.425 2.650 ( -6.271 0.000 -14.523) 15.819 2.951 ( 9.979 0.000 0.849) 10.015 3.060 ( -0.913 0.000 0.460) 1.022 3.885 ( 3.556 0.000 -0.395) 3.578 3.975 ( -5.127 0.000 3.330) 6.114 4.257 ( 2.300 0.000 -1.142) 2.568 4.352 ( -7.068 0.000 -0.025) 7.068 4.821 ( 17.945 0.000 10.239) 20.660 5.101 ( -9.903 0.000 7.905) 12.671 5.390 ( 9.119 0.000 -3.068) 9.622 5.542 ( -5.660 0.000 -2.747) 6.292 7.116 ( 15.076 0.000 -0.106) 15.076 7.400 ( -14.174 0.000 -0.106) 14.174 7.789 ( 4.920 0.000 -6.270) 7.970 7.901 ( -6.504 0.000 -4.072) 7.674 8.152 ( 7.756 0.000 -1.768) 7.955 8.320 ( -9.869 0.000 -1.398) 9.968 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 7.188 7.188 22.165) 24.385 1.252 ( 9.307 9.307 21.316) 25.052 2.212 ( 19.889 19.889 30.543) 41.522 2.370 ( 6.626 6.626 -12.190) 15.375 2.429 ( 8.218 8.218 -14.655) 18.704 3.947 ( -0.109 -0.109 -22.197) 22.198 4.280 ( -7.617 -7.617 -3.427) 11.304 4.579 ( 1.749 1.749 2.934) 3.838 4.781 ( -4.900 -4.900 -0.302) 6.936 4.936 ( 2.264 2.264 -1.113) 3.389 5.116 ( 5.153 5.153 2.207) 7.614 5.412 ( -3.588 -3.588 5.145) 7.226 5.917 ( -2.233 -2.233 -0.218) 3.166 7.048 ( 23.388 23.388 -8.617) 34.180 7.659 ( 1.226 1.226 -0.178) 1.743 8.190 ( -6.136 -6.136 -0.232) 8.681 8.359 ( 2.542 2.542 0.106) 3.597 10.676 ( -36.544 -36.544 23.798) 56.897 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 11.649 10.214 16.946) 22.960 1.553 ( 19.445 3.192 16.226) 25.526 2.506 ( 8.186 8.994 -10.355) 15.973 2.641 ( 11.385 3.291 -17.470) 21.110 2.689 ( 27.736 14.973 23.277) 39.183 3.960 ( 1.345 -1.290 -12.453) 12.591 4.150 ( -4.963 -3.661 -9.538) 11.358 4.573 ( -2.250 5.708 2.401) 6.589 4.696 ( -3.365 -5.031 -0.035) 6.053 4.943 ( -1.645 6.335 -0.804) 6.595 5.225 ( 5.166 -2.233 5.846) 8.115 5.378 ( 1.080 4.100 0.550) 4.275 5.971 ( 6.847 -11.206 -0.446) 13.139 7.444 ( 16.193 14.465 -9.462) 23.685 7.699 ( 3.128 0.780 0.028) 3.224 8.052 ( -8.163 -10.185 -0.325) 13.057 8.390 ( 0.636 6.124 0.190) 6.160 9.925 ( -37.552 -18.757 22.179) 47.475 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 16.205 7.003 9.546) 20.069 1.953 ( 21.261 1.936 10.925) 23.982 2.686 ( 10.267 8.293 -7.510) 15.185 2.799 ( 4.437 2.044 -21.481) 22.029 3.244 ( 28.808 10.307 18.406) 35.706 3.946 ( -3.130 -2.204 -6.039) 7.150 4.151 ( 4.944 -1.246 -7.963) 9.455 4.501 ( -4.798 5.554 1.081) 7.418 4.665 ( 0.158 -3.341 -0.225) 3.353 4.884 ( -3.775 7.027 -0.390) 7.986 5.302 ( 3.048 -2.145 6.843) 7.792 5.443 ( 4.620 -0.798 -0.641) 4.732 6.147 ( 10.752 -13.450 -0.794) 17.238 7.663 ( 7.222 10.664 -7.536) 14.922 7.788 ( 5.856 1.626 -1.499) 6.259 7.875 ( -10.077 -13.657 -0.406) 16.977 8.382 ( -1.596 9.185 -0.004) 9.322 9.289 ( -28.100 -9.178 13.628) 32.551 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.928 ( 16.853 3.494 2.665) 17.416 2.350 ( 19.398 1.020 6.362) 20.440 2.820 ( -1.330 1.516 -21.338) 21.433 2.890 ( 10.261 7.673 -3.966) 13.412 3.749 ( 20.154 3.963 12.078) 23.828 3.903 ( 1.326 1.886 -5.198) 5.687 4.246 ( 3.562 -2.462 1.029) 4.450 4.408 ( -4.001 5.053 0.561) 6.470 4.661 ( -3.378 0.455 1.451) 3.704 4.869 ( 5.336 2.512 -3.660) 6.941 5.340 ( 0.555 -1.891 6.497) 6.790 5.524 ( 3.271 -3.633 -0.317) 4.899 6.371 ( 12.303 -15.424 -0.924) 19.752 7.657 ( -12.084 -16.728 -0.402) 20.640 7.773 ( 5.033 9.679 -5.964) 12.433 7.907 ( 5.899 3.148 -2.903) 7.290 8.328 ( -3.923 11.744 -0.665) 12.400 8.836 ( -19.282 -4.237 5.701) 20.548 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( 14.437 0.481 -3.408) 14.842 2.651 ( 7.542 -2.549 -3.648) 8.758 2.805 ( 4.216 4.050 -11.608) 12.997 3.061 ( 6.588 6.614 -1.156) 9.406 3.861 ( 1.710 0.955 -2.755) 3.380 4.047 ( 2.102 2.847 5.499) 6.539 4.268 ( -1.953 -0.679 -0.674) 2.175 4.465 ( 7.495 1.937 6.244) 9.945 4.554 ( -0.796 3.868 3.971) 5.600 5.054 ( 10.580 -1.891 -3.821) 11.407 5.316 ( -2.662 -1.545 6.062) 6.799 5.555 ( -0.381 -4.396 -1.391) 4.627 6.616 ( 13.084 -18.035 -0.871) 22.298 7.410 ( -13.473 -19.023 -0.460) 23.316 7.872 ( 5.367 12.137 -6.023) 14.573 8.022 ( 6.242 2.489 -2.414) 7.141 8.233 ( -5.767 13.676 -1.892) 14.963 8.529 ( -13.049 -1.487 0.753) 13.155 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 10.012 -1.609 -8.809) 13.432 2.621 ( -5.678 -2.542 -12.692) 14.135 2.993 ( 9.757 3.751 -0.245) 10.456 3.111 ( -1.857 4.889 -0.005) 5.229 3.921 ( 4.315 3.626 0.416) 5.652 4.007 ( -4.120 3.362 3.400) 6.312 4.254 ( 1.974 -0.611 -0.547) 2.138 4.354 ( -7.689 -0.020 1.310) 7.800 4.835 ( 16.554 1.609 8.542) 18.697 5.091 ( -8.669 -0.804 6.251) 10.717 5.358 ( 8.114 -3.181 -2.564) 9.084 5.500 ( -5.418 -4.286 -2.806) 7.457 6.875 ( 13.737 -19.917 -0.743) 24.206 7.143 ( -14.011 -20.201 -0.588) 24.591 7.984 ( 6.229 14.418 -5.176) 16.537 8.106 ( -5.617 14.096 -3.365) 15.543 8.158 ( 6.447 1.989 -2.242) 7.110 8.316 ( -9.383 0.103 -1.458) 9.497 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.565 ( 12.191 12.191 12.610) 21.360 1.692 ( 12.702 12.702 16.659) 24.499 2.708 ( 10.235 10.235 -11.356) 18.398 2.736 ( 6.548 6.548 -17.962) 20.208 3.060 ( 22.295 22.295 18.064) 36.338 3.938 ( -1.041 -1.041 -7.919) 8.054 4.097 ( -0.940 -0.940 -10.720) 10.802 4.609 ( -3.534 -3.534 0.826) 5.066 4.661 ( 2.297 2.297 3.961) 5.122 5.049 ( 3.333 3.333 -2.049) 5.140 5.181 ( -1.033 -1.033 7.314) 7.458 5.454 ( 2.092 2.092 -2.041) 3.594 5.807 ( -3.197 -3.197 -0.609) 4.562 7.724 ( 2.093 2.093 0.225) 2.968 7.725 ( 13.121 13.121 -8.759) 20.520 7.836 ( -12.118 -12.118 -0.483) 17.145 8.488 ( 3.868 3.868 0.273) 5.477 9.495 ( -23.715 -23.715 16.951) 37.579 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.788 ( 11.886 11.384 8.485) 18.517 2.018 ( 19.059 5.287 12.768) 23.542 2.837 ( 3.773 3.687 -18.778) 19.505 2.900 ( 9.044 10.776 -10.825) 17.751 3.503 ( 22.320 15.322 13.334) 30.179 3.918 ( -0.363 -0.076 -7.460) 7.469 4.133 ( 4.065 -0.155 -3.729) 5.518 4.545 ( -3.241 -1.866 1.947) 4.217 4.677 ( -0.001 4.342 3.135) 5.355 5.020 ( -4.738 6.683 0.853) 8.237 5.229 ( 4.210 -5.116 5.118) 8.372 5.444 ( -1.431 0.771 -3.165) 3.558 5.867 ( 7.412 -13.797 -1.231) 15.710 7.586 ( -13.705 -15.804 -0.517) 20.925 7.776 ( 3.496 1.923 -0.004) 3.990 7.942 ( 9.307 12.160 -8.190) 17.366 8.536 ( 1.061 6.557 0.048) 6.642 9.066 ( -19.968 -12.887 9.854) 25.727 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.025 ( 12.448 6.401 2.966) 14.308 2.379 ( 17.382 2.206 8.162) 19.329 2.854 ( -1.116 1.766 -19.413) 19.525 3.078 ( 9.013 10.936 -5.934) 15.364 3.806 ( 5.989 1.597 2.466) 6.670 4.015 ( 12.015 9.436 0.187) 15.278 4.204 ( 2.508 -1.423 2.453) 3.786 4.486 ( -1.895 1.725 2.721) 3.738 4.681 ( -0.663 2.480 3.776) 4.566 4.937 ( -1.480 3.995 -0.950) 4.365 5.288 ( 1.451 -3.221 4.341) 5.597 5.436 ( 0.473 -4.993 -2.788) 5.738 6.035 ( 9.518 -17.864 -1.475) 20.295 7.310 ( -14.850 -18.829 -0.480) 23.985 7.860 ( 5.143 1.222 -0.332) 5.296 8.095 ( 6.924 13.367 -7.882) 16.993 8.523 ( -2.751 7.205 -0.345) 7.720 8.741 ( -13.503 -4.314 3.573) 14.619 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 10.935 1.675 -2.723) 11.393 2.614 ( 3.874 -1.053 -3.534) 5.348 2.876 ( 6.677 2.919 -8.735) 11.375 3.219 ( 4.546 8.972 -2.368) 10.333 3.885 ( 4.919 1.436 0.960) 5.214 4.131 ( -0.567 5.055 2.534) 5.683 4.240 ( -0.227 -1.489 0.033) 1.507 4.510 ( -2.737 1.555 6.675) 7.380 4.649 ( 5.999 6.177 4.908) 9.911 5.016 ( 7.497 -1.706 -3.422) 8.415 5.280 ( -2.079 -1.850 3.856) 4.755 5.438 ( -0.937 -7.413 -2.600) 7.911 6.231 ( 10.906 -20.459 -1.115) 23.211 7.018 ( -15.258 -20.920 -0.444) 25.897 7.972 ( 6.426 0.564 -0.823) 6.503 8.219 ( 6.150 14.632 -7.136) 17.402 8.414 ( -8.123 0.987 -0.331) 8.190 8.556 ( -6.311 7.997 -1.352) 10.277 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.439 ( 8.234 -1.377 -7.548) 11.255 2.572 ( -5.433 -2.173 -10.230) 11.785 3.070 ( 10.406 3.644 -0.635) 11.044 3.221 ( -4.402 5.811 -0.478) 7.306 4.015 ( 7.459 5.658 3.539) 10.009 4.103 ( -1.874 6.132 2.404) 6.847 4.222 ( 0.738 -2.741 -0.135) 2.842 4.339 ( -10.133 -1.695 4.907) 11.385 4.888 ( 13.078 3.853 4.531) 14.367 5.078 ( -4.803 -0.428 1.717) 5.119 5.279 ( 4.658 -4.517 -0.936) 6.556 5.385 ( -4.628 -7.269 -2.754) 9.047 6.461 ( 12.964 -21.813 -0.709) 25.385 6.728 ( -14.640 -21.935 -0.493) 26.377 8.105 ( 7.281 -0.036 -1.221) 7.383 8.253 ( -8.084 -0.444 -1.128) 8.174 8.336 ( 5.938 14.759 -5.697) 16.898 8.447 ( -5.573 13.309 -3.831) 14.929 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 9.346 9.346 5.098) 14.167 2.184 ( 12.297 12.297 13.099) 21.772 2.883 ( 1.040 1.040 -18.666) 18.724 3.109 ( 10.024 10.024 -10.937) 17.905 3.751 ( 7.640 7.640 5.145) 11.967 3.989 ( 9.112 9.112 -4.025) 13.500 4.160 ( 2.992 2.992 1.873) 4.627 4.495 ( -2.525 -2.525 4.179) 5.496 4.744 ( 1.909 1.909 5.487) 6.115 5.084 ( -3.448 -3.448 7.203) 8.698 5.173 ( 2.897 2.897 -2.987) 5.071 5.431 ( -3.737 -3.737 -5.571) 7.680 5.686 ( -2.949 -2.949 -0.649) 4.221 7.270 ( -16.836 -16.836 -0.525) 23.815 7.817 ( 2.660 2.660 0.106) 3.764 8.163 ( 10.400 10.400 -8.127) 16.804 8.618 ( 0.916 0.916 0.482) 1.382 8.836 ( -9.417 -9.417 4.728) 14.133 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( 7.521 6.374 1.344) 9.950 2.453 ( 13.893 5.961 9.829) 18.032 2.873 ( -1.570 -0.233 -16.722) 16.797 3.282 ( 7.791 9.776 -8.851) 15.317 3.824 ( 2.277 0.257 1.354) 2.662 4.180 ( 6.691 4.322 -1.174) 8.052 4.217 ( 1.178 3.289 3.499) 4.944 4.496 ( 4.681 2.360 7.227) 8.928 4.753 ( -0.939 3.919 5.843) 7.098 4.989 ( -4.084 0.543 3.325) 5.295 5.243 ( 2.741 -0.632 -1.479) 3.178 5.336 ( -4.209 -5.856 -5.224) 8.905 5.729 ( 5.411 -12.697 -0.984) 13.837 6.942 ( -17.061 -19.123 -0.420) 25.631 7.883 ( 4.201 1.550 -0.102) 4.479 8.342 ( 8.276 11.771 -7.923) 16.426 8.528 ( -8.319 -5.257 1.648) 9.978 8.757 ( -0.638 4.867 -0.768) 4.969 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 7.008 2.411 -3.043) 8.011 2.621 ( 0.799 2.058 -2.455) 3.301 2.906 ( 7.882 0.046 -5.534) 9.631 3.382 ( 1.373 7.649 -3.940) 8.713 3.892 ( 5.825 -1.822 3.848) 7.215 4.190 ( -2.275 -0.412 0.638) 2.398 4.235 ( 0.206 1.717 0.796) 1.904 4.548 ( -6.419 3.849 8.681) 11.462 4.780 ( 8.413 6.918 3.362) 11.399 4.987 ( 3.588 -1.661 -0.882) 4.051 5.259 ( -1.343 -0.175 -0.031) 1.355 5.282 ( -1.723 -8.212 -3.920) 9.261 5.865 ( 8.640 -16.716 -0.687) 18.830 6.618 ( -16.346 -20.272 -0.286) 26.043 7.977 ( 5.530 0.390 -0.358) 5.555 8.366 ( -7.911 -3.666 0.405) 8.729 8.487 ( 6.690 12.615 -7.444) 16.104 8.740 ( -1.624 8.965 -2.781) 9.526 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.426 ( 6.614 0.122 -6.706) 9.420 2.549 ( -5.933 0.009 -8.399) 10.284 3.117 ( 11.695 0.954 0.636) 11.751 3.314 ( -7.852 3.368 0.025) 8.544 4.062 ( 10.749 -3.805 5.987) 12.879 4.167 ( -0.379 -2.332 -0.004) 2.362 4.221 ( -0.536 5.683 0.831) 5.769 4.340 ( -12.169 4.342 6.441) 14.437 4.971 ( 8.879 4.058 1.007) 9.814 5.058 ( 1.267 -2.484 -1.414) 3.126 5.215 ( -1.583 -1.682 0.094) 2.312 5.241 ( -2.732 -6.151 -2.028) 7.029 6.063 ( 11.841 -18.969 -0.327) 22.363 6.319 ( -14.580 -20.184 -0.219) 24.900 8.093 ( 6.396 -0.735 -0.524) 6.460 8.223 ( -7.047 -1.981 -0.378) 7.330 8.603 ( 5.301 12.411 -6.201) 14.853 8.689 ( -3.603 11.148 -4.551) 12.569 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 4.509 4.509 -1.573) 6.567 2.611 ( 9.541 9.541 10.185) 16.906 2.841 ( -2.660 -2.660 -14.275) 14.763 3.449 ( 7.339 7.339 -10.305) 14.626 3.804 ( -2.551 -2.551 4.131) 5.484 4.201 ( -3.633 -3.633 2.176) 5.580 4.247 ( 3.392 3.392 2.996) 5.656 4.637 ( 9.340 9.340 4.607) 13.989 4.807 ( 1.351 1.351 7.131) 7.383 4.957 ( -2.935 -2.935 4.384) 6.037 5.207 ( -6.144 -6.144 -7.018) 11.169 5.263 ( 1.724 1.724 -3.650) 4.390 5.585 ( -2.322 -2.322 -0.260) 3.295 6.580 ( -18.234 -18.234 -0.260) 25.788 7.925 ( 2.863 2.863 -0.055) 4.049 8.409 ( -6.209 -6.209 1.171) 8.859 8.546 ( 9.176 9.176 -7.987) 15.238 8.843 ( 3.447 3.447 -2.318) 5.397 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.344 ( 4.742 2.800 -4.221) 6.939 2.692 ( -4.048 4.604 -3.971) 7.305 2.883 ( 9.830 -1.807 0.172) 9.996 3.511 ( -3.741 5.641 -4.171) 7.951 3.781 ( 3.545 -9.471 1.673) 10.250 4.140 ( -2.427 -3.119 3.903) 5.555 4.307 ( 2.602 4.908 1.948) 5.887 4.649 ( -8.841 5.094 4.621) 11.201 4.880 ( 6.695 0.804 3.880) 7.780 4.950 ( 2.724 -0.630 1.386) 3.120 5.142 ( -0.721 -4.240 -3.642) 5.636 5.282 ( -0.180 1.693 -3.262) 3.680 5.611 ( 4.473 -9.279 -0.099) 10.301 6.246 ( -16.209 -18.098 -0.072) 24.295 7.993 ( 4.148 1.300 0.016) 4.347 8.292 ( -5.827 -3.881 0.580) 7.026 8.700 ( 6.804 9.482 -7.476) 13.860 8.883 ( 0.705 5.821 -3.692) 6.929 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( 6.053 2.204 -6.221) 8.956 2.574 ( -6.832 2.471 -7.160) 10.201 3.105 ( 12.158 -1.977 2.954) 12.667 3.338 ( -11.627 -1.117 1.877) 11.830 3.929 ( 9.344 -7.992 -0.640) 12.312 4.078 ( -5.154 -5.712 2.404) 8.060 4.357 ( 3.165 7.115 2.169) 8.083 4.462 ( -8.337 6.440 3.541) 11.114 4.971 ( 3.083 -4.322 2.421) 5.835 5.000 ( 0.577 -3.383 0.706) 3.503 5.175 ( 3.835 2.028 -1.824) 4.707 5.250 ( -3.102 2.727 -2.534) 4.846 5.745 ( 9.235 -13.715 0.066) 16.534 5.962 ( -13.150 -16.575 0.062) 21.158 8.082 ( 5.013 -0.326 0.125) 5.025 8.184 ( -5.469 -1.991 0.286) 5.827 8.809 ( 4.439 8.912 -6.488) 11.884 8.871 ( -1.964 7.642 -5.146) 9.421 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 4.312 4.312 -5.115) 7.960 2.726 ( -2.740 -2.740 -9.211) 9.993 2.904 ( 5.619 5.619 7.628) 11.016 3.505 ( -10.984 -10.984 5.303) 16.414 3.671 ( 4.241 4.241 -8.874) 10.711 4.075 ( -4.200 -4.200 3.131) 6.715 4.400 ( 4.354 4.354 2.180) 6.532 4.666 ( -4.587 -4.587 -0.698) 6.524 4.850 ( 0.894 0.894 8.469) 8.563 4.956 ( -0.572 -0.572 2.070) 2.222 5.158 ( 4.421 4.421 -2.560) 6.756 5.308 ( 0.731 0.731 -3.995) 4.127 5.508 ( -1.629 -1.629 0.205) 2.312 5.929 ( -14.656 -14.656 0.137) 20.727 8.028 ( 2.346 2.346 0.401) 3.342 8.219 ( -3.776 -3.776 0.774) 5.396 8.853 ( 6.382 6.382 -7.202) 11.546 8.964 ( 2.605 2.605 -4.682) 5.958 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.511 ( 5.967 4.291 -5.611) 9.246 2.631 ( -6.081 2.872 -6.533) 9.376 3.058 ( 9.497 -2.331 5.223) 11.086 3.266 ( -12.038 -6.173 4.321) 14.202 3.804 ( 8.200 -4.097 -5.917) 10.910 3.962 ( -7.503 -6.195 -1.503) 9.845 4.475 ( 3.689 4.961 2.259) 6.582 4.556 ( -5.142 2.968 1.276) 6.072 4.894 ( 2.550 -2.719 6.879) 7.824 4.934 ( -1.585 -2.760 4.672) 5.653 5.247 ( 4.001 4.072 -3.209) 6.549 5.301 ( -1.581 2.241 -3.789) 4.678 5.541 ( 4.859 -7.368 0.334) 8.832 5.688 ( -10.213 -11.696 0.287) 15.530 8.082 ( 3.147 0.310 0.709) 3.241 8.147 ( -3.584 -1.757 0.844) 4.080 8.947 ( 3.412 5.488 -6.576) 9.220 8.985 ( -0.458 4.204 -5.688) 7.088 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 4.502 4.502 -5.131) 8.177 2.658 ( -0.736 -0.736 -5.822) 5.915 3.045 ( 1.761 1.761 5.922) 6.424 3.131 ( -6.644 -6.644 5.192) 10.736 3.780 ( 1.455 1.455 -7.547) 7.823 3.848 ( -5.166 -5.166 -5.633) 9.226 4.547 ( 2.590 2.590 1.430) 3.932 4.577 ( -0.498 -0.498 0.532) 0.883 4.875 ( 0.395 0.395 9.212) 9.229 4.895 ( -1.489 -1.489 7.902) 8.178 5.310 ( 2.217 2.217 -3.945) 5.039 5.327 ( 0.347 0.347 -4.097) 4.126 5.463 ( -0.629 -0.629 0.494) 1.017 5.516 ( -5.983 -5.983 0.428) 8.472 8.094 ( 0.924 0.924 1.083) 1.697 8.117 ( -1.407 -1.407 1.136) 2.291 9.022 ( 2.239 2.239 -6.449) 7.184 9.034 ( 0.942 0.942 -6.137) 6.280 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( -0.000 0.000 20.453) 20.453 1.513 ( 0.000 0.000 20.453) 20.453 1.936 ( -0.000 -0.000 -16.533) 16.533 1.936 ( -0.000 0.000 -16.533) 16.533 2.563 ( 0.000 0.000 39.048) 39.048 3.308 ( -0.000 0.000 -34.930) 34.930 4.584 ( 0.000 0.000 1.229) 1.229 4.584 ( 0.000 0.000 1.229) 1.229 4.877 ( -0.000 0.000 -0.411) 0.411 4.877 ( -0.000 -0.000 -0.411) 0.411 4.909 ( 0.000 0.000 0.128) 0.128 5.963 ( 0.000 0.000 0.003) 0.003 5.963 ( -0.000 -0.000 0.003) 0.003 6.100 ( 0.000 0.000 2.269) 2.269 7.627 ( 0.000 0.000 -0.221) 0.221 8.306 ( -0.000 0.000 -0.041) 0.041 8.306 ( 0.000 0.000 -0.041) 0.041 11.721 ( 0.000 0.000 0.783) 0.783 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 4.370 0.000 23.231) 23.639 1.600 ( 8.695 0.000 18.315) 20.274 2.004 ( 6.860 0.000 -15.049) 16.539 2.016 ( 7.393 0.000 -19.386) 20.748 2.706 ( 14.309 0.000 34.487) 37.338 3.372 ( 6.939 0.000 -31.419) 32.176 4.401 ( -13.663 0.000 0.621) 13.677 4.567 ( -1.800 0.000 1.007) 2.062 4.849 ( -3.139 0.000 -0.348) 3.158 4.871 ( -0.789 0.000 -0.272) 0.834 5.080 ( 12.438 0.000 0.492) 12.448 5.535 ( -16.890 0.000 1.787) 16.984 5.999 ( 3.834 0.000 -0.004) 3.834 6.668 ( 30.435 0.000 -1.203) 30.459 7.642 ( 1.669 0.000 -0.137) 1.675 8.279 ( -2.860 0.000 -0.044) 2.860 8.302 ( -0.513 0.000 -0.028) 0.514 11.306 ( -38.882 0.000 4.606) 39.154 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.15 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.672 ( 7.372 0.000 24.582) 25.663 1.827 ( 14.152 0.000 13.241) 19.380 2.174 ( 7.925 0.000 -24.016) 25.290 2.190 ( 12.160 0.000 -11.154) 16.501 3.077 ( 22.957 0.000 26.254) 34.876 3.583 ( 14.808 0.000 -22.771) 27.162 4.139 ( -12.897 0.000 -0.757) 12.919 4.515 ( -3.580 0.000 0.499) 3.614 4.767 ( -4.384 0.000 -0.552) 4.418 4.842 ( -2.324 0.000 0.001) 2.324 5.312 ( 10.972 0.000 1.306) 11.049 5.369 ( -1.909 0.000 1.140) 2.223 6.111 ( 7.776 0.000 -0.018) 7.776 7.145 ( 18.506 0.000 -2.987) 18.746 7.692 ( 3.505 0.000 0.030) 3.505 8.197 ( -5.629 0.000 -0.049) 5.629 8.282 ( -1.670 0.000 -0.025) 1.670 10.431 ( -47.211 0.000 7.357) 47.781 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.23 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.841 ( 9.931 0.000 20.080) 22.401 2.124 ( 16.252 0.000 7.677) 17.974 2.301 ( 5.180 0.000 -24.362) 24.906 2.456 ( 14.908 0.000 -6.407) 16.227 3.547 ( 24.715 0.000 18.546) 30.899 3.900 ( 4.194 0.000 -5.555) 6.961 3.941 ( 5.586 0.000 -9.881) 11.350 4.431 ( -5.041 0.000 -0.047) 5.041 4.710 ( -1.121 0.000 -1.140) 1.599 4.776 ( -4.586 0.000 0.208) 4.590 5.386 ( 2.554 0.000 1.045) 2.760 5.496 ( 7.708 0.000 1.799) 7.915 6.297 ( 11.337 0.000 -0.032) 11.337 7.395 ( 8.365 0.000 -3.730) 9.159 7.775 ( 4.993 0.000 0.032) 4.994 8.063 ( -8.227 0.000 -0.053) 8.227 8.232 ( -3.680 0.000 -0.129) 3.682 9.595 ( -38.221 0.000 5.467) 38.610 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.31 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 10.568 0.000 12.390) 16.285 2.379 ( 3.106 0.000 -19.553) 19.798 2.439 ( 16.107 0.000 3.505) 16.484 2.744 ( 14.312 0.000 -2.604) 14.547 3.789 ( -3.817 0.000 -2.798) 4.732 3.970 ( 16.565 0.000 8.874) 18.792 4.287 ( 18.465 0.000 -0.798) 18.482 4.327 ( -5.380 0.000 -0.494) 5.402 4.665 ( -6.936 0.000 0.285) 6.941 4.749 ( 6.358 0.000 -3.705) 7.359 5.432 ( 1.497 0.000 1.187) 1.911 5.601 ( 2.967 0.000 1.995) 3.575 6.542 ( 13.852 0.000 -0.041) 13.852 7.507 ( 4.182 0.000 -3.951) 5.753 7.879 ( 5.613 0.000 -0.155) 5.615 7.881 ( -10.582 0.000 -0.053) 10.582 8.138 ( -6.118 0.000 -0.454) 6.135 8.973 ( -26.454 0.000 2.510) 26.573 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.38 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( 8.723 0.000 4.345) 9.745 2.423 ( 1.439 0.000 -12.780) 12.861 2.733 ( 14.089 0.000 1.239) 14.143 2.979 ( 9.184 0.000 -0.488) 9.197 3.774 ( 2.179 0.000 -2.422) 3.258 4.108 ( -1.125 0.000 1.906) 2.213 4.241 ( -2.914 0.000 -0.708) 2.999 4.514 ( -8.488 0.000 0.220) 8.491 4.659 ( 19.746 0.000 8.334) 21.432 4.962 ( 14.073 0.000 -5.961) 15.283 5.423 ( -2.749 0.000 2.019) 3.411 5.603 ( -2.803 0.000 0.885) 2.940 6.822 ( 15.059 0.000 -0.046) 15.059 7.584 ( 4.399 0.000 -3.672) 5.730 7.657 ( -12.607 0.000 -0.050) 12.607 7.987 ( 1.551 0.000 0.077) 1.553 8.005 ( -3.333 0.000 -1.545) 3.674 8.560 ( -16.911 0.000 0.379) 16.915 ======================= Grid point 513 (91/112) ======================= q-point: ( 0.46 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( 5.093 0.000 -2.087) 5.504 2.427 ( -1.259 0.000 -7.034) 7.145 2.965 ( 9.347 0.000 0.394) 9.355 3.067 ( -0.537 0.000 0.197) 0.572 3.864 ( 6.789 0.000 -0.906) 6.849 4.010 ( -7.463 0.000 0.568) 7.485 4.240 ( 3.108 0.000 -0.486) 3.146 4.352 ( -7.799 0.000 -0.042) 7.799 5.009 ( 15.670 0.000 7.096) 17.202 5.188 ( 3.265 0.000 -0.319) 3.281 5.353 ( 0.324 0.000 0.203) 0.382 5.495 ( -8.174 0.000 -1.600) 8.329 7.115 ( 15.077 0.000 -0.047) 15.077 7.398 ( -14.172 0.000 -0.047) 14.172 7.690 ( 6.659 0.000 -2.848) 7.243 7.837 ( -8.336 0.000 -1.812) 8.531 8.125 ( 7.622 0.000 -0.762) 7.660 8.299 ( -10.766 0.000 -0.606) 10.783 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.623 ( 5.329 5.329 22.874) 24.084 1.663 ( 7.281 7.281 18.322) 21.017 2.074 ( 6.247 6.247 -19.988) 21.853 2.087 ( 7.405 7.405 -15.023) 18.313 2.834 ( 12.851 12.851 30.801) 35.764 3.432 ( 6.369 6.369 -28.217) 29.620 4.254 ( -10.830 -10.830 -0.206) 15.318 4.627 ( 2.072 2.072 1.434) 3.262 4.776 ( -4.671 -4.671 -0.155) 6.607 4.916 ( 1.912 1.912 -0.645) 2.780 5.142 ( 6.178 6.178 0.569) 8.755 5.481 ( -5.163 -5.163 1.671) 7.491 5.913 ( -2.403 -2.403 -0.112) 3.400 6.951 ( 21.445 21.445 -1.992) 30.394 7.656 ( 1.440 1.440 -0.072) 2.038 8.186 ( -6.236 -6.236 -0.103) 8.819 8.361 ( 2.661 2.661 0.038) 3.764 10.964 ( -32.359 -32.359 6.437) 46.212 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.15 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 7.088 6.635 22.857) 24.834 1.875 ( 13.703 4.933 14.133) 20.294 2.218 ( 7.546 4.560 -22.592) 24.251 2.272 ( 11.614 7.625 -12.230) 18.510 3.172 ( 21.227 9.695 23.753) 33.298 3.624 ( 13.414 4.441 -20.296) 24.731 4.046 ( -10.097 -7.286 -1.801) 12.581 4.613 ( -3.141 7.482 1.233) 8.208 4.693 ( -3.519 -4.377 -0.197) 5.620 4.927 ( -1.051 5.401 -0.528) 5.527 5.292 ( 8.421 -1.804 1.293) 8.709 5.396 ( -2.284 2.505 0.805) 3.484 5.964 ( 6.580 -11.554 -0.196) 13.297 7.322 ( 15.540 14.760 -2.939) 21.633 7.700 ( 3.195 0.857 0.053) 3.309 8.047 ( -8.218 -10.358 -0.146) 13.223 8.393 ( 0.608 6.273 0.065) 6.303 10.220 ( -40.979 -20.402 7.229) 46.344 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.23 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 8.911 5.453 18.831) 21.535 2.164 ( 15.722 3.935 8.473) 18.288 2.338 ( 4.879 3.808 -22.964) 23.784 2.528 ( 14.531 6.917 -7.139) 17.606 3.610 ( 23.014 6.293 17.082) 29.344 3.856 ( -2.569 -3.529 -3.267) 5.452 3.950 ( 12.684 1.553 -11.523) 17.207 4.525 ( -5.414 8.125 0.951) 9.810 4.649 ( -0.987 -3.125 -0.914) 3.403 4.874 ( -4.144 6.971 -0.296) 8.115 5.386 ( 1.528 -0.221 1.507) 2.157 5.450 ( 6.616 -4.481 0.928) 8.044 6.134 ( 10.502 -14.167 -0.366) 17.639 7.543 ( 7.987 12.695 -3.361) 15.370 7.779 ( 4.902 0.494 -0.026) 4.927 7.869 ( -10.249 -13.961 -0.184) 17.320 8.381 ( -1.927 9.297 -0.032) 9.495 9.482 ( -34.236 -11.059 5.037) 36.329 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.31 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( 9.189 3.106 11.660) 15.167 2.392 ( 3.326 1.595 -14.954) 15.403 2.485 ( 14.766 4.241 0.542) 15.373 2.811 ( 14.110 6.423 -3.040) 15.798 3.779 ( -1.703 -0.656 -2.609) 3.184 4.007 ( 15.093 3.866 8.411) 17.706 4.224 ( 9.743 -2.604 -2.792) 10.464 4.447 ( 0.642 7.973 2.488) 8.377 4.655 ( 0.064 -0.507 -1.819) 1.889 4.800 ( -0.705 4.730 -2.057) 5.205 5.416 ( 0.940 -1.702 1.293) 2.335 5.544 ( 2.793 -5.746 1.460) 6.553 6.356 ( 12.260 -16.255 -0.471) 20.365 7.651 ( -11.240 -15.344 -0.225) 19.022 7.664 ( 4.384 11.493 -3.327) 12.743 7.882 ( 5.576 0.599 -0.358) 5.619 8.317 ( -4.683 11.813 -0.330) 12.712 8.920 ( -24.133 -5.209 2.265) 24.792 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.38 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( 7.557 0.623 4.042) 8.593 2.424 ( 0.609 0.223 -11.671) 11.689 2.769 ( 13.919 3.453 1.105) 14.384 3.040 ( 8.688 5.848 -0.727) 10.498 3.799 ( 3.767 2.720 -2.087) 5.093 4.128 ( -1.123 2.057 2.402) 3.356 4.243 ( -2.513 -0.181 -1.292) 2.831 4.545 ( -7.614 2.988 1.325) 8.286 4.681 ( 16.500 2.442 7.089) 18.123 4.948 ( 12.728 -1.234 -5.607) 13.963 5.401 ( -2.796 -2.242 1.979) 4.094 5.548 ( -2.476 -5.547 0.450) 6.091 6.601 ( 13.172 -18.625 -0.462) 22.817 7.403 ( -13.568 -19.124 -0.209) 23.449 7.769 ( 6.018 14.697 -3.103) 16.182 7.995 ( 6.198 0.567 -0.570) 6.250 8.203 ( -6.997 13.836 -0.880) 15.530 8.540 ( -15.706 -1.803 0.312) 15.812 ======================= Grid point 526 (97/112) ======================= q-point: ( 0.46 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.357 ( 4.614 -0.949 -2.012) 5.122 2.416 ( -1.601 -1.022 -6.646) 6.912 3.002 ( 9.656 3.569 0.481) 10.306 3.115 ( -1.279 4.597 0.155) 4.774 3.909 ( 6.983 4.617 -0.731) 8.403 4.044 ( -6.403 3.400 0.695) 7.283 4.243 ( 3.511 0.016 -0.435) 3.538 4.371 ( -8.880 1.853 0.393) 9.080 4.999 ( 14.518 -0.891 6.406) 15.894 5.157 ( 3.595 -3.038 -0.620) 4.748 5.331 ( -0.491 -2.183 0.413) 2.276 5.451 ( -7.390 -4.432 -1.726) 8.788 6.862 ( 13.883 -20.193 -0.382) 24.508 7.134 ( -14.153 -20.312 -0.285) 24.759 7.901 ( 7.584 15.709 -2.414) 17.610 8.054 ( -8.002 15.210 -1.494) 17.251 8.126 ( 7.399 0.482 -0.858) 7.464 8.294 ( -10.304 -0.135 -0.607) 10.323 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.15 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 7.748 7.748 18.844) 21.798 2.023 ( 10.740 10.740 14.376) 20.913 2.331 ( 6.466 6.466 -20.937) 22.847 2.456 ( 10.962 10.962 -12.240) 19.752 3.432 ( 16.534 16.534 18.189) 29.624 3.757 ( 8.565 8.565 -12.845) 17.655 3.918 ( -4.578 -4.578 -4.523) 7.897 4.622 ( -2.768 -2.768 0.363) 3.931 4.727 ( 2.923 2.923 2.077) 4.626 5.012 ( 2.824 2.824 -1.254) 4.186 5.266 ( 0.044 0.044 1.624) 1.625 5.433 ( -0.006 -0.006 -0.183) 0.183 5.797 ( -3.313 -3.313 -0.299) 4.694 7.604 ( 13.076 13.076 -3.101) 18.750 7.728 ( 2.163 2.163 0.111) 3.061 7.828 ( -12.205 -12.205 -0.217) 17.261 8.492 ( 3.811 3.811 0.091) 5.390 9.731 ( -28.019 -28.019 6.064) 40.086 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.23 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( 6.602 7.155 14.405) 17.386 2.270 ( 13.795 7.168 10.316) 18.658 2.439 ( 4.395 6.160 -18.587) 20.068 2.692 ( 13.491 9.352 -9.093) 18.766 3.744 ( 8.537 3.465 6.131) 11.067 3.836 ( 8.066 5.604 3.618) 10.467 4.015 ( 11.702 5.460 -8.371) 15.389 4.583 ( -1.225 -1.736 1.407) 2.548 4.715 ( -3.232 8.635 0.702) 9.247 5.012 ( -3.031 6.845 -0.569) 7.507 5.308 ( 3.666 -7.923 2.020) 8.961 5.399 ( -1.898 -0.571 -1.070) 2.253 5.848 ( 6.876 -13.632 -0.520) 15.277 7.578 ( -13.699 -15.880 -0.226) 20.973 7.769 ( 3.936 5.183 -0.733) 6.550 7.828 ( 8.591 9.050 -2.538) 12.734 8.536 ( 0.714 6.505 -0.029) 6.544 9.209 ( -24.909 -16.022 3.831) 29.864 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.31 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 5.945 4.045 8.535) 11.160 2.447 ( 1.800 4.256 -9.115) 10.220 2.583 ( 13.239 5.578 0.039) 14.366 2.960 ( 13.571 8.169 -4.593) 16.492 3.781 ( 2.420 1.218 -1.941) 3.332 4.108 ( 11.086 5.733 6.252) 13.959 4.205 ( 6.099 1.025 -2.621) 6.717 4.574 ( 1.105 3.307 5.661) 6.649 4.686 ( 2.068 5.474 -3.475) 6.805 4.913 ( -5.782 6.608 -0.633) 8.803 5.360 ( 0.610 -5.311 2.310) 5.824 5.396 ( 1.382 -8.105 -1.295) 8.324 6.013 ( 9.610 -17.800 -0.657) 20.239 7.303 ( -14.812 -18.840 -0.211) 23.966 7.851 ( 4.859 2.696 -0.417) 5.572 7.978 ( 7.072 12.065 -3.098) 14.324 8.515 ( -3.068 7.871 -0.287) 8.453 8.796 ( -17.656 -6.613 1.557) 18.918 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.38 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( 4.937 0.833 2.573) 5.629 2.440 ( -1.580 1.663 -8.917) 9.207 2.850 ( 13.466 4.407 1.527) 14.251 3.176 ( 7.627 7.437 -1.530) 10.762 3.877 ( 7.479 5.088 -0.816) 9.082 4.177 ( -1.624 1.902 2.761) 3.725 4.229 ( -2.175 -0.396 -1.791) 2.845 4.614 ( -6.321 3.718 2.960) 7.908 4.753 ( 10.102 4.801 4.852) 12.192 4.929 ( 8.416 -0.313 -4.575) 9.584 5.340 ( -2.595 -3.993 1.735) 5.068 5.402 ( -1.412 -9.103 -0.883) 9.254 6.213 ( 11.273 -20.253 -0.518) 23.185 7.011 ( -15.256 -20.829 -0.199) 25.819 7.957 ( 6.081 1.809 -0.526) 6.367 8.111 ( 6.933 13.560 -2.955) 15.514 8.405 ( -8.349 3.275 -0.359) 8.975 8.538 ( -9.262 5.171 -0.411) 10.615 ======================= Grid point 539 (102/112) ======================= q-point: ( 0.46 0.15 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 3.716 -0.920 -2.098) 4.365 2.398 ( -2.667 -0.509 -5.648) 6.267 3.085 ( 10.386 4.444 0.929) 11.335 3.222 ( -2.948 5.903 0.161) 6.600 4.035 ( 6.954 8.144 -0.355) 10.715 4.128 ( -3.567 4.664 0.732) 5.917 4.221 ( 4.880 -2.807 -0.114) 5.631 4.410 ( -12.020 1.908 1.805) 12.303 4.985 ( 11.091 -0.159 4.230) 11.871 5.086 ( 3.909 -3.745 -1.231) 5.551 5.275 ( -1.924 -3.323 0.612) 3.888 5.337 ( -5.037 -6.898 -1.757) 8.720 6.450 ( 13.231 -21.544 -0.330) 25.284 6.721 ( -14.743 -21.733 -0.226) 26.262 8.084 ( 7.139 1.067 -0.623) 7.246 8.234 ( -7.959 1.126 -0.539) 8.056 8.249 ( 6.747 13.351 -2.443) 15.157 8.389 ( -7.234 12.167 -1.622) 14.248 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.23 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 4.572 4.572 8.071) 10.342 2.446 ( 10.635 10.635 11.012) 18.640 2.545 ( 4.120 4.120 -13.167) 14.399 2.882 ( 10.645 10.645 -10.035) 18.092 3.764 ( 1.536 1.536 -1.542) 2.664 4.032 ( 10.857 10.857 5.420) 16.282 4.154 ( 8.152 8.152 -2.371) 11.770 4.563 ( 0.146 0.146 2.126) 2.136 4.838 ( 2.697 2.697 3.092) 4.909 5.116 ( 2.401 2.401 -2.065) 3.974 5.163 ( -4.647 -4.647 0.954) 6.641 5.354 ( -4.798 -4.798 -1.560) 6.962 5.676 ( -2.856 -2.856 -0.312) 4.052 7.262 ( -16.787 -16.787 -0.232) 23.742 7.819 ( 2.541 2.541 0.048) 3.594 8.039 ( 10.324 10.324 -3.449) 15.002 8.621 ( 1.703 1.703 -0.036) 2.409 8.911 ( -13.690 -13.690 2.125) 19.477 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.31 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 2.988 2.393 3.510) 5.194 2.552 ( -1.201 5.956 -5.943) 8.499 2.688 ( 12.032 5.228 4.092) 13.742 3.106 ( 12.140 7.078 -7.052) 15.723 3.826 ( 4.851 3.010 -0.532) 5.734 4.186 ( 3.768 2.636 1.247) 4.765 4.269 ( 2.346 3.839 1.023) 4.614 4.617 ( 5.852 3.315 4.252) 7.957 4.827 ( -1.081 7.456 0.884) 7.586 5.030 ( -7.762 4.361 1.714) 9.067 5.187 ( 2.317 -8.504 -3.562) 9.507 5.280 ( -1.364 -6.664 -0.313) 6.809 5.715 ( 5.399 -11.966 -0.372) 13.133 6.936 ( -16.953 -19.025 -0.185) 25.483 7.881 ( 3.997 1.605 -0.049) 4.307 8.219 ( 8.490 11.739 -3.483) 14.900 8.552 ( -8.744 -4.825 0.562) 10.002 8.747 ( -3.237 2.628 -0.193) 4.174 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.38 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 2.885 0.577 0.094) 2.943 2.493 ( -4.259 3.648 -5.888) 8.131 2.926 ( 12.371 3.341 3.052) 13.173 3.305 ( 6.855 5.789 -2.961) 9.448 3.951 ( 8.161 0.068 1.630) 8.323 4.175 ( -2.674 0.877 -0.524) 2.863 4.258 ( -2.648 1.398 0.540) 3.043 4.680 ( -6.078 3.305 3.680) 7.836 4.856 ( 5.703 5.561 3.550) 8.721 4.944 ( 2.697 1.558 -2.854) 4.225 5.219 ( 0.601 -8.723 -1.857) 8.939 5.262 ( -1.469 -4.025 0.147) 4.287 5.855 ( 8.965 -16.202 -0.262) 18.519 6.614 ( -16.251 -20.113 -0.126) 25.858 7.972 ( 5.339 0.688 -0.162) 5.386 8.372 ( 4.663 9.814 -2.716) 11.200 8.372 ( -6.056 -0.832 -0.386) 6.125 8.697 ( -3.063 8.221 -1.221) 8.857 ======================= Grid point 552 (106/112) ======================= q-point: ( 0.46 0.23 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 3.585 0.198 -2.497) 4.374 2.406 ( -4.427 1.462 -4.424) 6.427 3.155 ( 11.040 2.552 1.792) 11.472 3.322 ( -5.021 4.137 0.342) 6.515 4.105 ( 5.129 -8.073 -0.137) 9.565 4.183 ( -2.601 -0.890 0.145) 2.753 4.212 ( 7.723 8.904 0.394) 11.793 4.455 ( -13.819 3.447 3.230) 14.605 4.999 ( 6.479 1.506 1.459) 6.810 5.032 ( 3.448 -1.643 -1.167) 3.994 5.207 ( -1.316 -5.759 -0.955) 5.985 5.216 ( -2.673 -2.440 -0.068) 3.620 6.058 ( 12.014 -18.614 -0.131) 22.155 6.315 ( -14.577 -19.944 -0.094) 24.704 8.085 ( 6.354 -0.213 -0.233) 6.361 8.217 ( -7.368 -1.440 -0.167) 7.510 8.507 ( 6.490 12.109 -2.728) 14.007 8.619 ( -5.009 10.649 -2.006) 11.937 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.31 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( 1.557 1.557 0.250) 2.215 2.620 ( -0.072 -0.072 -6.560) 6.561 2.809 ( 7.921 7.921 7.851) 13.679 3.251 ( 8.339 8.339 -7.733) 14.103 3.870 ( 0.611 0.611 1.840) 2.033 4.218 ( 0.597 0.597 0.428) 0.946 4.297 ( -0.624 -0.624 1.418) 1.670 4.721 ( 6.339 6.339 2.830) 9.401 4.931 ( 2.144 2.144 4.362) 5.312 5.019 ( -2.436 -2.436 1.215) 3.653 5.086 ( -6.656 -6.656 -3.677) 10.106 5.188 ( 1.297 1.297 -3.016) 3.530 5.580 ( -2.120 -2.120 -0.126) 3.000 6.576 ( -18.083 -18.083 -0.114) 25.573 7.924 ( 2.906 2.906 -0.026) 4.110 8.423 ( 9.007 9.007 -3.336) 13.167 8.427 ( -6.404 -6.404 0.331) 9.062 8.807 ( 2.364 2.364 -1.019) 3.496 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.38 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( 2.581 1.505 -1.495) 3.340 2.563 ( -4.954 3.013 -4.620) 7.415 2.981 ( 9.608 2.665 4.919) 11.118 3.405 ( 5.564 5.080 -4.501) 8.777 3.836 ( -2.227 -10.567 2.331) 11.048 4.213 ( -2.743 -1.570 3.329) 4.591 4.286 ( 1.705 4.471 -2.848) 5.568 4.732 ( -8.352 0.996 2.567) 8.794 4.950 ( 3.309 3.406 1.917) 5.121 4.972 ( 1.901 1.549 1.002) 2.649 5.090 ( 2.809 -3.371 -1.019) 4.504 5.215 ( 0.346 -0.677 -2.678) 2.784 5.610 ( 4.641 -8.946 -0.029) 10.079 6.245 ( -16.068 -17.919 -0.031) 24.068 7.993 ( 4.223 1.615 0.007) 4.521 8.301 ( -6.149 -3.707 0.256) 7.184 8.585 ( 7.398 9.556 -3.286) 12.523 8.826 ( -0.446 5.057 -1.632) 5.333 ======================= Grid point 565 (109/112) ======================= q-point: ( 0.46 0.31 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.352 ( 4.511 2.429 -2.673) 5.778 2.454 ( -5.844 3.387 -3.596) 7.653 3.177 ( 10.615 -0.259 2.783) 10.977 3.371 ( -8.260 0.774 0.900) 8.345 3.903 ( 8.926 -11.735 -1.011) 14.778 4.092 ( -8.971 -7.666 -0.362) 11.806 4.377 ( 6.767 7.546 0.471) 10.147 4.537 ( -9.755 4.078 2.394) 10.841 5.018 ( 2.290 0.010 1.189) 2.580 5.025 ( 1.973 0.569 1.789) 2.723 5.142 ( 2.817 -0.366 -0.992) 3.009 5.196 ( -2.231 0.252 -2.308) 3.220 5.746 ( 9.298 -13.452 0.042) 16.353 5.963 ( -13.078 -16.365 0.032) 20.949 8.084 ( 5.119 0.190 0.058) 5.122 8.188 ( -5.634 -1.473 0.130) 5.825 8.708 ( 5.399 8.755 -2.857) 10.675 8.791 ( -3.116 7.182 -2.270) 8.151 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.38 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 3.666 3.666 -2.171) 5.621 2.585 ( -1.100 -1.100 -3.990) 4.283 3.044 ( 4.272 4.272 4.967) 7.821 3.517 ( 5.366 5.366 -5.246) 9.225 3.600 ( -11.401 -11.401 3.116) 16.421 4.111 ( -8.040 -8.040 0.564) 11.384 4.394 ( 5.576 5.576 -1.084) 7.960 4.688 ( -4.787 -4.787 1.362) 6.905 4.997 ( 2.336 2.336 1.736) 3.732 5.002 ( 1.519 1.519 5.815) 6.198 5.107 ( 3.417 3.417 -2.089) 5.265 5.219 ( 0.420 0.420 -4.131) 4.173 5.511 ( -1.464 -1.464 0.091) 2.073 5.931 ( -14.504 -14.504 0.062) 20.512 8.035 ( 2.640 2.640 0.179) 3.738 8.231 ( -3.649 -3.649 0.347) 5.173 8.741 ( 6.746 6.746 -3.168) 10.052 8.892 ( 1.792 1.792 -2.066) 3.270 ======================= Grid point 578 (111/112) ======================= q-point: ( 0.46 0.38 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 592 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( 5.382 4.734 -2.564) 7.613 2.525 ( -4.710 3.475 -3.117) 6.631 3.156 ( 7.550 -1.405 3.415) 8.405 3.340 ( -11.472 -4.379 2.306) 12.494 3.705 ( 10.566 -7.159 -3.072) 13.127 3.921 ( -11.162 -9.380 -1.744) 14.684 4.494 ( 4.943 4.613 0.260) 6.766 4.589 ( -5.024 1.262 1.148) 5.306 5.029 ( 1.084 0.960 5.136) 5.336 5.032 ( 0.825 0.687 4.816) 4.934 5.173 ( 2.990 2.516 -3.616) 5.324 5.214 ( -1.175 1.210 -4.290) 4.610 5.546 ( 4.890 -7.206 0.150) 8.710 5.692 ( -10.124 -11.549 0.130) 15.359 8.093 ( 3.337 0.714 0.316) 3.428 8.160 ( -3.608 -1.397 0.377) 3.887 8.845 ( 4.036 5.506 -2.895) 7.415 8.897 ( -1.236 3.804 -2.506) 4.720 ======================= Grid point 591 (112/112) ======================= q-point: ( 0.46 0.46 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 4.63e-04 4.63e-04 2.32e-04 2.32e-04 Number of triplets: 322 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.518 ( 4.466 4.466 -2.459) 6.778 2.565 ( 0.057 0.057 -2.713) 2.714 3.147 ( 1.236 1.236 3.334) 3.764 3.222 ( -6.254 -6.254 2.953) 9.325 3.659 ( 1.920 1.920 -3.734) 4.617 3.754 ( -7.347 -7.347 -2.991) 10.812 4.560 ( 2.398 2.398 0.214) 3.399 4.591 ( -0.840 -0.840 0.476) 1.280 5.046 ( 0.678 0.678 7.082) 7.147 5.048 ( 0.534 0.534 6.616) 6.659 5.215 ( 1.596 1.596 -5.021) 5.505 5.229 ( 0.164 0.164 -5.167) 5.173 5.471 ( -0.566 -0.566 0.219) 0.830 5.523 ( -5.880 -5.880 0.199) 8.318 8.111 ( 1.106 1.106 0.482) 1.637 8.134 ( -1.308 -1.308 0.506) 1.917 8.922 ( 2.421 2.421 -2.837) 4.447 8.939 ( 0.632 0.632 -2.701) 2.845 =================== 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 3/21294 10.0 923.230 923.230 912.217 -0.000 -0.000 0.000 3/21294 20.0 363.449 363.449 343.114 0.000 0.000 0.000 3/21294 30.0 137.314 137.314 133.103 0.000 0.000 0.000 3/21294 40.0 72.025 72.025 71.221 0.000 0.000 0.000 3/21294 50.0 46.504 46.504 46.413 0.000 0.000 0.000 3/21294 60.0 33.673 33.673 33.607 0.000 0.000 0.000 3/21294 70.0 26.199 26.199 25.985 0.000 0.000 0.000 3/21294 80.0 21.411 21.411 21.034 0.000 0.000 0.000 3/21294 90.0 18.124 18.124 17.615 0.000 0.000 0.000 3/21294 100.0 15.744 15.744 15.137 0.000 0.000 0.000 3/21294 110.0 13.946 13.946 13.270 0.000 0.000 0.000 3/21294 120.0 12.539 12.539 11.819 0.000 0.000 0.000 3/21294 130.0 11.408 11.408 10.661 0.000 0.000 0.000 3/21294 140.0 10.476 10.476 9.716 0.000 0.000 0.000 3/21294 150.0 9.695 9.695 8.931 0.000 0.000 0.000 3/21294 160.0 9.029 9.029 8.268 0.000 0.000 0.000 3/21294 170.0 8.454 8.454 7.700 0.000 0.000 0.000 3/21294 180.0 7.952 7.952 7.208 0.000 0.000 0.000 3/21294 190.0 7.509 7.509 6.778 0.000 0.000 0.000 3/21294 200.0 7.115 7.115 6.398 0.000 0.000 0.000 3/21294 210.0 6.762 6.762 6.061 0.000 0.000 0.000 3/21294 220.0 6.444 6.444 5.758 0.000 0.000 0.000 3/21294 230.0 6.156 6.156 5.485 0.000 0.000 0.000 3/21294 240.0 5.893 5.893 5.238 0.000 0.000 0.000 3/21294 250.0 5.652 5.652 5.013 0.000 0.000 0.000 3/21294 260.0 5.431 5.431 4.807 0.000 0.000 0.000 3/21294 270.0 5.226 5.226 4.618 0.000 0.000 0.000 3/21294 280.0 5.037 5.037 4.444 0.000 0.000 0.000 3/21294 290.0 4.862 4.862 4.282 0.000 0.000 0.000 3/21294 300.0 4.699 4.699 4.133 0.000 0.000 0.000 3/21294 310.0 4.546 4.546 3.993 0.000 0.000 0.000 3/21294 320.0 4.403 4.403 3.863 0.000 0.000 0.000 3/21294 330.0 4.269 4.269 3.742 0.000 0.000 0.000 3/21294 340.0 4.143 4.143 3.628 0.000 0.000 0.000 3/21294 350.0 4.025 4.025 3.520 0.000 0.000 0.000 3/21294 360.0 3.913 3.913 3.420 0.000 0.000 0.000 3/21294 370.0 3.807 3.807 3.324 0.000 0.000 0.000 3/21294 380.0 3.707 3.707 3.235 0.000 0.000 0.000 3/21294 390.0 3.612 3.612 3.149 0.000 0.000 0.000 3/21294 400.0 3.522 3.522 3.069 0.000 0.000 0.000 3/21294 410.0 3.436 3.436 2.992 0.000 0.000 0.000 3/21294 420.0 3.355 3.355 2.920 0.000 0.000 0.000 3/21294 430.0 3.277 3.277 2.850 0.000 0.000 0.000 3/21294 440.0 3.203 3.203 2.784 0.000 0.000 0.000 3/21294 450.0 3.132 3.132 2.721 0.000 0.000 0.000 3/21294 460.0 3.064 3.064 2.661 0.000 0.000 0.000 3/21294 470.0 2.999 2.999 2.604 0.000 0.000 0.000 3/21294 480.0 2.937 2.937 2.549 0.000 0.000 0.000 3/21294 490.0 2.877 2.877 2.496 0.000 0.000 0.000 3/21294 500.0 2.820 2.820 2.445 0.000 0.000 0.000 3/21294 510.0 2.765 2.765 2.397 0.000 0.000 0.000 3/21294 520.0 2.712 2.712 2.350 0.000 0.000 0.000 3/21294 530.0 2.661 2.661 2.305 0.000 0.000 0.000 3/21294 540.0 2.612 2.612 2.262 0.000 0.000 0.000 3/21294 550.0 2.565 2.565 2.221 0.000 0.000 0.000 3/21294 560.0 2.520 2.520 2.181 0.000 0.000 0.000 3/21294 570.0 2.476 2.476 2.142 0.000 0.000 0.000 3/21294 580.0 2.433 2.433 2.105 0.000 0.000 0.000 3/21294 590.0 2.392 2.392 2.069 0.000 0.000 0.000 3/21294 600.0 2.353 2.353 2.034 0.000 0.000 0.000 3/21294 610.0 2.314 2.314 2.000 0.000 0.000 0.000 3/21294 620.0 2.277 2.277 1.968 0.000 0.000 0.000 3/21294 630.0 2.241 2.241 1.937 0.000 0.000 0.000 3/21294 640.0 2.206 2.206 1.906 0.000 0.000 0.000 3/21294 650.0 2.173 2.173 1.877 0.000 0.000 0.000 3/21294 660.0 2.140 2.140 1.848 0.000 0.000 0.000 3/21294 670.0 2.108 2.108 1.820 0.000 0.000 0.000 3/21294 680.0 2.077 2.077 1.793 0.000 0.000 0.000 3/21294 690.0 2.048 2.048 1.767 0.000 0.000 0.000 3/21294 700.0 2.018 2.018 1.742 0.000 0.000 0.000 3/21294 710.0 1.990 1.990 1.717 0.000 0.000 0.000 3/21294 720.0 1.963 1.963 1.693 0.000 0.000 0.000 3/21294 730.0 1.936 1.936 1.670 0.000 0.000 0.000 3/21294 740.0 1.910 1.910 1.647 0.000 0.000 0.000 3/21294 750.0 1.885 1.885 1.625 0.000 0.000 0.000 3/21294 760.0 1.860 1.860 1.604 0.000 0.000 0.000 3/21294 770.0 1.836 1.836 1.583 0.000 0.000 0.000 3/21294 780.0 1.813 1.813 1.563 0.000 0.000 0.000 3/21294 790.0 1.790 1.790 1.543 0.000 0.000 0.000 3/21294 800.0 1.768 1.768 1.524 0.000 0.000 0.000 3/21294 810.0 1.746 1.746 1.505 0.000 0.000 0.000 3/21294 820.0 1.725 1.725 1.486 0.000 0.000 0.000 3/21294 830.0 1.704 1.704 1.468 0.000 0.000 0.000 3/21294 840.0 1.684 1.684 1.451 0.000 0.000 0.000 3/21294 850.0 1.664 1.664 1.434 0.000 0.000 0.000 3/21294 860.0 1.645 1.645 1.417 0.000 0.000 0.000 3/21294 870.0 1.626 1.626 1.401 0.000 0.000 0.000 3/21294 880.0 1.608 1.608 1.385 0.000 0.000 0.000 3/21294 890.0 1.590 1.590 1.369 0.000 0.000 0.000 3/21294 900.0 1.572 1.572 1.354 0.000 0.000 0.000 3/21294 910.0 1.555 1.555 1.339 0.000 0.000 0.000 3/21294 920.0 1.539 1.539 1.325 0.000 0.000 0.000 3/21294 930.0 1.522 1.522 1.310 0.000 0.000 0.000 3/21294 940.0 1.506 1.506 1.296 0.000 0.000 0.000 3/21294 950.0 1.490 1.490 1.283 0.000 0.000 0.000 3/21294 960.0 1.475 1.475 1.269 0.000 0.000 0.000 3/21294 970.0 1.460 1.460 1.256 0.000 0.000 0.000 3/21294 980.0 1.445 1.445 1.243 0.000 0.000 0.000 3/21294 990.0 1.430 1.430 1.231 0.000 0.000 0.000 3/21294 1000.0 1.416 1.416 1.219 0.000 0.000 0.000 3/21294 Thermal conductivity related properties were written into "kappa-m13137.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:09:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|