----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:25:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.254437120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.254437120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.156450620000000 Atomic positions (fractional): *1 Se 0.69245791392044 0.80754208607956 0.49392738108149 78.960 2 Se 0.80754208607956 0.30754208607956 0.50607261891851 78.960 *3 Se 0.50000000000000 0.00000000000000 0.16571805586455 78.960 4 Se 0.00000000000000 0.50000000000000 0.83428194413545 78.960 5 Se 0.30754208607956 0.19245791392044 0.49392738108149 78.960 6 Se 0.19245791392044 0.69245791392044 0.50607261891851 78.960 *7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.254437120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.254437120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.156450620000000 Atomic positions (fractional): *1 Se 0.69245791392044 0.80754208607956 0.49392738108149 78.960 > 1 2 Se 0.80754208607956 0.30754208607956 0.50607261891851 78.960 > 2 *3 Se 0.50000000000000 0.00000000000000 0.16571805586455 78.960 > 3 4 Se 0.00000000000000 0.50000000000000 0.83428194413545 78.960 > 4 5 Se 0.30754208607956 0.19245791392044 0.49392738108149 78.960 > 5 6 Se 0.19245791392044 0.69245791392044 0.50607261891851 78.960 > 6 *7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 7 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.508874240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.508874240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.625802480000001 Atomic positions (fractional): *1 Se 0.34622895696022 0.40377104303978 0.12348184527037 78.960 > 1 2 Se 0.84622895696022 0.40377104303978 0.12348184527037 78.960 > 1 3 Se 0.34622895696022 0.90377104303978 0.12348184527037 78.960 > 1 4 Se 0.84622895696022 0.90377104303978 0.12348184527037 78.960 > 1 5 Se 0.34622895696022 0.40377104303978 0.37348184527037 78.960 > 1 6 Se 0.84622895696022 0.40377104303978 0.37348184527037 78.960 > 1 7 Se 0.34622895696022 0.90377104303978 0.37348184527037 78.960 > 1 8 Se 0.84622895696022 0.90377104303978 0.37348184527037 78.960 > 1 9 Se 0.34622895696022 0.40377104303978 0.62348184527037 78.960 > 1 10 Se 0.84622895696022 0.40377104303978 0.62348184527037 78.960 > 1 11 Se 0.34622895696022 0.90377104303978 0.62348184527037 78.960 > 1 12 Se 0.84622895696022 0.90377104303978 0.62348184527037 78.960 > 1 13 Se 0.34622895696022 0.40377104303978 0.87348184527037 78.960 > 1 14 Se 0.84622895696022 0.40377104303978 0.87348184527037 78.960 > 1 15 Se 0.34622895696022 0.90377104303978 0.87348184527037 78.960 > 1 16 Se 0.84622895696022 0.90377104303978 0.87348184527037 78.960 > 1 17 Se 0.40377104303978 0.15377104303978 0.12651815472963 78.960 > 2 18 Se 0.90377104303978 0.15377104303978 0.12651815472963 78.960 > 2 19 Se 0.40377104303978 0.65377104303978 0.12651815472963 78.960 > 2 20 Se 0.90377104303978 0.65377104303978 0.12651815472963 78.960 > 2 21 Se 0.40377104303978 0.15377104303978 0.37651815472963 78.960 > 2 22 Se 0.90377104303978 0.15377104303978 0.37651815472963 78.960 > 2 23 Se 0.40377104303978 0.65377104303978 0.37651815472963 78.960 > 2 24 Se 0.90377104303978 0.65377104303978 0.37651815472963 78.960 > 2 25 Se 0.40377104303978 0.15377104303978 0.62651815472963 78.960 > 2 26 Se 0.90377104303978 0.15377104303978 0.62651815472963 78.960 > 2 27 Se 0.40377104303978 0.65377104303978 0.62651815472963 78.960 > 2 28 Se 0.90377104303978 0.65377104303978 0.62651815472963 78.960 > 2 29 Se 0.40377104303978 0.15377104303978 0.87651815472963 78.960 > 2 30 Se 0.90377104303978 0.15377104303978 0.87651815472963 78.960 > 2 31 Se 0.40377104303978 0.65377104303978 0.87651815472963 78.960 > 2 32 Se 0.90377104303978 0.65377104303978 0.87651815472963 78.960 > 2 *33 Se 0.25000000000000 0.00000000000000 0.04142951396614 78.960 > 3 34 Se 0.75000000000000 0.00000000000000 0.04142951396614 78.960 > 3 35 Se 0.25000000000000 0.50000000000000 0.04142951396614 78.960 > 3 36 Se 0.75000000000000 0.50000000000000 0.04142951396614 78.960 > 3 37 Se 0.25000000000000 0.00000000000000 0.29142951396614 78.960 > 3 38 Se 0.75000000000000 0.00000000000000 0.29142951396614 78.960 > 3 39 Se 0.25000000000000 0.50000000000000 0.29142951396614 78.960 > 3 40 Se 0.75000000000000 0.50000000000000 0.29142951396614 78.960 > 3 41 Se 0.25000000000000 0.00000000000000 0.54142951396614 78.960 > 3 42 Se 0.75000000000000 0.00000000000000 0.54142951396614 78.960 > 3 43 Se 0.25000000000000 0.50000000000000 0.54142951396614 78.960 > 3 44 Se 0.75000000000000 0.50000000000000 0.54142951396614 78.960 > 3 45 Se 0.25000000000000 0.00000000000000 0.79142951396614 78.960 > 3 46 Se 0.75000000000000 0.00000000000000 0.79142951396614 78.960 > 3 47 Se 0.25000000000000 0.50000000000000 0.79142951396614 78.960 > 3 48 Se 0.75000000000000 0.50000000000000 0.79142951396614 78.960 > 3 49 Se 0.00000000000000 0.25000000000000 0.20857048603386 78.960 > 4 50 Se 0.50000000000000 0.25000000000000 0.20857048603386 78.960 > 4 51 Se 0.00000000000000 0.75000000000000 0.20857048603386 78.960 > 4 52 Se 0.50000000000000 0.75000000000000 0.20857048603386 78.960 > 4 53 Se 0.00000000000000 0.25000000000000 0.45857048603386 78.960 > 4 54 Se 0.50000000000000 0.25000000000000 0.45857048603386 78.960 > 4 55 Se 0.00000000000000 0.75000000000000 0.45857048603386 78.960 > 4 56 Se 0.50000000000000 0.75000000000000 0.45857048603386 78.960 > 4 57 Se 0.00000000000000 0.25000000000000 0.70857048603386 78.960 > 4 58 Se 0.50000000000000 0.25000000000000 0.70857048603386 78.960 > 4 59 Se 0.00000000000000 0.75000000000000 0.70857048603386 78.960 > 4 60 Se 0.50000000000000 0.75000000000000 0.70857048603386 78.960 > 4 61 Se 0.00000000000000 0.25000000000000 0.95857048603386 78.960 > 4 62 Se 0.50000000000000 0.25000000000000 0.95857048603386 78.960 > 4 63 Se 0.00000000000000 0.75000000000000 0.95857048603386 78.960 > 4 64 Se 0.50000000000000 0.75000000000000 0.95857048603386 78.960 > 4 65 Se 0.15377104303978 0.09622895696022 0.12348184527037 78.960 > 5 66 Se 0.65377104303978 0.09622895696022 0.12348184527037 78.960 > 5 67 Se 0.15377104303978 0.59622895696022 0.12348184527037 78.960 > 5 68 Se 0.65377104303978 0.59622895696022 0.12348184527037 78.960 > 5 69 Se 0.15377104303978 0.09622895696022 0.37348184527037 78.960 > 5 70 Se 0.65377104303978 0.09622895696022 0.37348184527037 78.960 > 5 71 Se 0.15377104303978 0.59622895696022 0.37348184527037 78.960 > 5 72 Se 0.65377104303978 0.59622895696022 0.37348184527037 78.960 > 5 73 Se 0.15377104303978 0.09622895696022 0.62348184527037 78.960 > 5 74 Se 0.65377104303978 0.09622895696022 0.62348184527037 78.960 > 5 75 Se 0.15377104303978 0.59622895696022 0.62348184527037 78.960 > 5 76 Se 0.65377104303978 0.59622895696022 0.62348184527037 78.960 > 5 77 Se 0.15377104303978 0.09622895696022 0.87348184527037 78.960 > 5 78 Se 0.65377104303978 0.09622895696022 0.87348184527037 78.960 > 5 79 Se 0.15377104303978 0.59622895696022 0.87348184527037 78.960 > 5 80 Se 0.65377104303978 0.59622895696022 0.87348184527037 78.960 > 5 81 Se 0.09622895696022 0.34622895696022 0.12651815472963 78.960 > 6 82 Se 0.59622895696022 0.34622895696022 0.12651815472963 78.960 > 6 83 Se 0.09622895696022 0.84622895696022 0.12651815472963 78.960 > 6 84 Se 0.59622895696022 0.84622895696022 0.12651815472963 78.960 > 6 85 Se 0.09622895696022 0.34622895696022 0.37651815472963 78.960 > 6 86 Se 0.59622895696022 0.34622895696022 0.37651815472963 78.960 > 6 87 Se 0.09622895696022 0.84622895696022 0.37651815472963 78.960 > 6 88 Se 0.59622895696022 0.84622895696022 0.37651815472963 78.960 > 6 89 Se 0.09622895696022 0.34622895696022 0.62651815472963 78.960 > 6 90 Se 0.59622895696022 0.34622895696022 0.62651815472963 78.960 > 6 91 Se 0.09622895696022 0.84622895696022 0.62651815472963 78.960 > 6 92 Se 0.59622895696022 0.84622895696022 0.62651815472963 78.960 > 6 93 Se 0.09622895696022 0.34622895696022 0.87651815472963 78.960 > 6 94 Se 0.59622895696022 0.34622895696022 0.87651815472963 78.960 > 6 95 Se 0.09622895696022 0.84622895696022 0.87651815472963 78.960 > 6 96 Se 0.59622895696022 0.84622895696022 0.87651815472963 78.960 > 6 *97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 7 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 7 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 7 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 7 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 7 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 7 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 7 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 7 105 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 7 106 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 7 107 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 7 108 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 7 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 7 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 7 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 7 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 7 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 8 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 8 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 8 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 8 117 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 8 118 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 8 119 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 8 120 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 8 121 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 8 122 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 8 123 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 8 124 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 8 125 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 8 126 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 8 127 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 8 128 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9397652 0.0000000 0.0000000 0.0000000 9.9397652 0.0000000 0.0000000 0.0000000 9.8056856 -------------------------- Born effective charges -------------------------- 1 Se -1.3905924 -0.3572283 0.0752384 -0.3572283 -1.3905924 -0.0752384 -0.0716076 0.0716076 -2.3813453 2 Se -1.3905924 0.3572283 0.0752384 0.3572283 -1.3905924 0.0752384 -0.0716076 -0.0716076 -2.3813453 3 Se -0.4883460 -1.4531430 0.0000000 -1.4531430 -0.4883460 0.0000000 0.0000000 0.0000000 1.7428587 4 Se -0.4883460 1.4531430 0.0000000 1.4531430 -0.4883460 0.0000000 0.0000000 0.0000000 1.7428587 5 Se -1.3905924 -0.3572283 -0.0752384 -0.3572283 -1.3905924 0.0752384 0.0716076 -0.0716076 -2.3813453 6 Se -1.3905924 0.3572283 -0.0752384 0.3572283 -1.3905924 -0.0752384 0.0716076 0.0716076 -2.3813453 7 Ba 3.2695308 -0.5567737 0.0000000 0.5567737 3.2695308 0.0000000 0.0000000 0.0000000 3.0198320 8 Ba 3.2695308 0.5567737 0.0000000 -0.5567737 3.2695308 0.0000000 0.0000000 0.0000000 3.0198320 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 631 Number of blocks in projector: 631 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 99 Use standard eigh solver. Tree of FC basis block matrices: - (631, 620), data: False |-- (99, 96), data: True |-- (140, 137), data: True |-- (152, 149), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.598 Solver_block: 160 / 160 - Time: 0.407 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.018 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 631 Number of blocks in projector: 631 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 152 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 99 Use standard eigh solver. Tree of FC basis block matrices: - (631, 620), data: False |-- (99, 96), data: True |-- (140, 137), data: True |-- (152, 149), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:25:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:25:43]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.254437120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.254437120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.156450620000000 Atomic positions (fractional): 1 Se 0.69245791392044 0.80754208607956 0.49392738108149 78.960 2 Se 0.80754208607956 0.30754208607956 0.50607261891851 78.960 3 Se 0.50000000000000 0.00000000000000 0.16571805586455 78.960 4 Se 0.00000000000000 0.50000000000000 0.83428194413545 78.960 5 Se 0.30754208607956 0.19245791392044 0.49392738108149 78.960 6 Se 0.19245791392044 0.69245791392044 0.50607261891851 78.960 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.508874240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.508874240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.625802480000001 Atomic positions (fractional): 1 Se 0.34622895696022 0.40377104303978 0.12348184527037 78.960 > 1 2 Se 0.84622895696022 0.40377104303978 0.12348184527037 78.960 > 1 3 Se 0.34622895696022 0.90377104303978 0.12348184527037 78.960 > 1 4 Se 0.84622895696022 0.90377104303978 0.12348184527037 78.960 > 1 5 Se 0.34622895696022 0.40377104303978 0.37348184527037 78.960 > 1 6 Se 0.84622895696022 0.40377104303978 0.37348184527037 78.960 > 1 7 Se 0.34622895696022 0.90377104303978 0.37348184527037 78.960 > 1 8 Se 0.84622895696022 0.90377104303978 0.37348184527037 78.960 > 1 9 Se 0.34622895696022 0.40377104303978 0.62348184527037 78.960 > 1 10 Se 0.84622895696022 0.40377104303978 0.62348184527037 78.960 > 1 11 Se 0.34622895696022 0.90377104303978 0.62348184527037 78.960 > 1 12 Se 0.84622895696022 0.90377104303978 0.62348184527037 78.960 > 1 13 Se 0.34622895696022 0.40377104303978 0.87348184527037 78.960 > 1 14 Se 0.84622895696022 0.40377104303978 0.87348184527037 78.960 > 1 15 Se 0.34622895696022 0.90377104303978 0.87348184527037 78.960 > 1 16 Se 0.84622895696022 0.90377104303978 0.87348184527037 78.960 > 1 17 Se 0.40377104303978 0.15377104303978 0.12651815472963 78.960 > 17 18 Se 0.90377104303978 0.15377104303978 0.12651815472963 78.960 > 17 19 Se 0.40377104303978 0.65377104303978 0.12651815472963 78.960 > 17 20 Se 0.90377104303978 0.65377104303978 0.12651815472963 78.960 > 17 21 Se 0.40377104303978 0.15377104303978 0.37651815472963 78.960 > 17 22 Se 0.90377104303978 0.15377104303978 0.37651815472963 78.960 > 17 23 Se 0.40377104303978 0.65377104303978 0.37651815472963 78.960 > 17 24 Se 0.90377104303978 0.65377104303978 0.37651815472963 78.960 > 17 25 Se 0.40377104303978 0.15377104303978 0.62651815472963 78.960 > 17 26 Se 0.90377104303978 0.15377104303978 0.62651815472963 78.960 > 17 27 Se 0.40377104303978 0.65377104303978 0.62651815472963 78.960 > 17 28 Se 0.90377104303978 0.65377104303978 0.62651815472963 78.960 > 17 29 Se 0.40377104303978 0.15377104303978 0.87651815472963 78.960 > 17 30 Se 0.90377104303978 0.15377104303978 0.87651815472963 78.960 > 17 31 Se 0.40377104303978 0.65377104303978 0.87651815472963 78.960 > 17 32 Se 0.90377104303978 0.65377104303978 0.87651815472963 78.960 > 17 33 Se 0.25000000000000 0.00000000000000 0.04142951396614 78.960 > 33 34 Se 0.75000000000000 0.00000000000000 0.04142951396614 78.960 > 33 35 Se 0.25000000000000 0.50000000000000 0.04142951396614 78.960 > 33 36 Se 0.75000000000000 0.50000000000000 0.04142951396614 78.960 > 33 37 Se 0.25000000000000 0.00000000000000 0.29142951396614 78.960 > 33 38 Se 0.75000000000000 0.00000000000000 0.29142951396614 78.960 > 33 39 Se 0.25000000000000 0.50000000000000 0.29142951396614 78.960 > 33 40 Se 0.75000000000000 0.50000000000000 0.29142951396614 78.960 > 33 41 Se 0.25000000000000 0.00000000000000 0.54142951396614 78.960 > 33 42 Se 0.75000000000000 0.00000000000000 0.54142951396614 78.960 > 33 43 Se 0.25000000000000 0.50000000000000 0.54142951396614 78.960 > 33 44 Se 0.75000000000000 0.50000000000000 0.54142951396614 78.960 > 33 45 Se 0.25000000000000 0.00000000000000 0.79142951396614 78.960 > 33 46 Se 0.75000000000000 0.00000000000000 0.79142951396614 78.960 > 33 47 Se 0.25000000000000 0.50000000000000 0.79142951396614 78.960 > 33 48 Se 0.75000000000000 0.50000000000000 0.79142951396614 78.960 > 33 49 Se 0.00000000000000 0.25000000000000 0.20857048603386 78.960 > 49 50 Se 0.50000000000000 0.25000000000000 0.20857048603386 78.960 > 49 51 Se 0.00000000000000 0.75000000000000 0.20857048603386 78.960 > 49 52 Se 0.50000000000000 0.75000000000000 0.20857048603386 78.960 > 49 53 Se 0.00000000000000 0.25000000000000 0.45857048603386 78.960 > 49 54 Se 0.50000000000000 0.25000000000000 0.45857048603386 78.960 > 49 55 Se 0.00000000000000 0.75000000000000 0.45857048603386 78.960 > 49 56 Se 0.50000000000000 0.75000000000000 0.45857048603386 78.960 > 49 57 Se 0.00000000000000 0.25000000000000 0.70857048603386 78.960 > 49 58 Se 0.50000000000000 0.25000000000000 0.70857048603386 78.960 > 49 59 Se 0.00000000000000 0.75000000000000 0.70857048603386 78.960 > 49 60 Se 0.50000000000000 0.75000000000000 0.70857048603386 78.960 > 49 61 Se 0.00000000000000 0.25000000000000 0.95857048603386 78.960 > 49 62 Se 0.50000000000000 0.25000000000000 0.95857048603386 78.960 > 49 63 Se 0.00000000000000 0.75000000000000 0.95857048603386 78.960 > 49 64 Se 0.50000000000000 0.75000000000000 0.95857048603386 78.960 > 49 65 Se 0.15377104303978 0.09622895696022 0.12348184527037 78.960 > 65 66 Se 0.65377104303978 0.09622895696022 0.12348184527037 78.960 > 65 67 Se 0.15377104303978 0.59622895696022 0.12348184527037 78.960 > 65 68 Se 0.65377104303978 0.59622895696022 0.12348184527037 78.960 > 65 69 Se 0.15377104303978 0.09622895696022 0.37348184527037 78.960 > 65 70 Se 0.65377104303978 0.09622895696022 0.37348184527037 78.960 > 65 71 Se 0.15377104303978 0.59622895696022 0.37348184527037 78.960 > 65 72 Se 0.65377104303978 0.59622895696022 0.37348184527037 78.960 > 65 73 Se 0.15377104303978 0.09622895696022 0.62348184527037 78.960 > 65 74 Se 0.65377104303978 0.09622895696022 0.62348184527037 78.960 > 65 75 Se 0.15377104303978 0.59622895696022 0.62348184527037 78.960 > 65 76 Se 0.65377104303978 0.59622895696022 0.62348184527037 78.960 > 65 77 Se 0.15377104303978 0.09622895696022 0.87348184527037 78.960 > 65 78 Se 0.65377104303978 0.09622895696022 0.87348184527037 78.960 > 65 79 Se 0.15377104303978 0.59622895696022 0.87348184527037 78.960 > 65 80 Se 0.65377104303978 0.59622895696022 0.87348184527037 78.960 > 65 81 Se 0.09622895696022 0.34622895696022 0.12651815472963 78.960 > 81 82 Se 0.59622895696022 0.34622895696022 0.12651815472963 78.960 > 81 83 Se 0.09622895696022 0.84622895696022 0.12651815472963 78.960 > 81 84 Se 0.59622895696022 0.84622895696022 0.12651815472963 78.960 > 81 85 Se 0.09622895696022 0.34622895696022 0.37651815472963 78.960 > 81 86 Se 0.59622895696022 0.34622895696022 0.37651815472963 78.960 > 81 87 Se 0.09622895696022 0.84622895696022 0.37651815472963 78.960 > 81 88 Se 0.59622895696022 0.84622895696022 0.37651815472963 78.960 > 81 89 Se 0.09622895696022 0.34622895696022 0.62651815472963 78.960 > 81 90 Se 0.59622895696022 0.34622895696022 0.62651815472963 78.960 > 81 91 Se 0.09622895696022 0.84622895696022 0.62651815472963 78.960 > 81 92 Se 0.59622895696022 0.84622895696022 0.62651815472963 78.960 > 81 93 Se 0.09622895696022 0.34622895696022 0.87651815472963 78.960 > 81 94 Se 0.59622895696022 0.34622895696022 0.87651815472963 78.960 > 81 95 Se 0.09622895696022 0.84622895696022 0.87651815472963 78.960 > 81 96 Se 0.59622895696022 0.84622895696022 0.87651815472963 78.960 > 81 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 105 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 118 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 119 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 120 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 121 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 113 122 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 113 123 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 113 124 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 113 125 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 113 126 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 113 127 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 113 128 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9397652 0.0000000 0.0000000 0.0000000 9.9397652 0.0000000 0.0000000 0.0000000 9.8056856 -------------------------- Born effective charges -------------------------- 1 Se -1.3905924 -0.3572283 0.0752384 -0.3572283 -1.3905924 -0.0752384 -0.0716076 0.0716076 -2.3813453 2 Se -1.3905924 0.3572283 0.0752384 0.3572283 -1.3905924 0.0752384 -0.0716076 -0.0716076 -2.3813453 3 Se -0.4883460 -1.4531430 0.0000000 -1.4531430 -0.4883460 0.0000000 0.0000000 0.0000000 1.7428587 4 Se -0.4883460 1.4531430 0.0000000 1.4531430 -0.4883460 0.0000000 0.0000000 0.0000000 1.7428587 5 Se -1.3905924 -0.3572283 -0.0752384 -0.3572283 -1.3905924 0.0752384 0.0716076 -0.0716076 -2.3813453 6 Se -1.3905924 0.3572283 -0.0752384 0.3572283 -1.3905924 -0.0752384 0.0716076 0.0716076 -2.3813453 7 Ba 3.2695308 -0.5567737 0.0000000 0.5567737 3.2695308 0.0000000 0.0000000 0.0000000 3.0198320 8 Ba 3.2695308 0.5567737 0.0000000 -0.5567737 3.2695308 0.0000000 0.0000000 0.0000000 3.0198320 ---------------------------------------------------------------------------- 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[ 33, 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[ 97, 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: -0.00000011 (xzy) -0.00000011 (xzy) -0.00000011 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yx) 0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:25:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:25:52]------------------------- 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): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-42_1m (113) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.254437120000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.254437120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.156450620000000 Atomic positions (fractional): 1 Se 0.69245791392044 0.80754208607956 0.49392738108149 78.960 2 Se 0.80754208607956 0.30754208607956 0.50607261891851 78.960 3 Se 0.50000000000000 0.00000000000000 0.16571805586455 78.960 4 Se 0.00000000000000 0.50000000000000 0.83428194413545 78.960 5 Se 0.30754208607956 0.19245791392044 0.49392738108149 78.960 6 Se 0.19245791392044 0.69245791392044 0.50607261891851 78.960 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 8 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.508874240000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.508874240000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.625802480000001 Atomic positions (fractional): 1 Se 0.34622895696022 0.40377104303978 0.12348184527037 78.960 > 1 2 Se 0.84622895696022 0.40377104303978 0.12348184527037 78.960 > 1 3 Se 0.34622895696022 0.90377104303978 0.12348184527037 78.960 > 1 4 Se 0.84622895696022 0.90377104303978 0.12348184527037 78.960 > 1 5 Se 0.34622895696022 0.40377104303978 0.37348184527037 78.960 > 1 6 Se 0.84622895696022 0.40377104303978 0.37348184527037 78.960 > 1 7 Se 0.34622895696022 0.90377104303978 0.37348184527037 78.960 > 1 8 Se 0.84622895696022 0.90377104303978 0.37348184527037 78.960 > 1 9 Se 0.34622895696022 0.40377104303978 0.62348184527037 78.960 > 1 10 Se 0.84622895696022 0.40377104303978 0.62348184527037 78.960 > 1 11 Se 0.34622895696022 0.90377104303978 0.62348184527037 78.960 > 1 12 Se 0.84622895696022 0.90377104303978 0.62348184527037 78.960 > 1 13 Se 0.34622895696022 0.40377104303978 0.87348184527037 78.960 > 1 14 Se 0.84622895696022 0.40377104303978 0.87348184527037 78.960 > 1 15 Se 0.34622895696022 0.90377104303978 0.87348184527037 78.960 > 1 16 Se 0.84622895696022 0.90377104303978 0.87348184527037 78.960 > 1 17 Se 0.40377104303978 0.15377104303978 0.12651815472963 78.960 > 17 18 Se 0.90377104303978 0.15377104303978 0.12651815472963 78.960 > 17 19 Se 0.40377104303978 0.65377104303978 0.12651815472963 78.960 > 17 20 Se 0.90377104303978 0.65377104303978 0.12651815472963 78.960 > 17 21 Se 0.40377104303978 0.15377104303978 0.37651815472963 78.960 > 17 22 Se 0.90377104303978 0.15377104303978 0.37651815472963 78.960 > 17 23 Se 0.40377104303978 0.65377104303978 0.37651815472963 78.960 > 17 24 Se 0.90377104303978 0.65377104303978 0.37651815472963 78.960 > 17 25 Se 0.40377104303978 0.15377104303978 0.62651815472963 78.960 > 17 26 Se 0.90377104303978 0.15377104303978 0.62651815472963 78.960 > 17 27 Se 0.40377104303978 0.65377104303978 0.62651815472963 78.960 > 17 28 Se 0.90377104303978 0.65377104303978 0.62651815472963 78.960 > 17 29 Se 0.40377104303978 0.15377104303978 0.87651815472963 78.960 > 17 30 Se 0.90377104303978 0.15377104303978 0.87651815472963 78.960 > 17 31 Se 0.40377104303978 0.65377104303978 0.87651815472963 78.960 > 17 32 Se 0.90377104303978 0.65377104303978 0.87651815472963 78.960 > 17 33 Se 0.25000000000000 0.00000000000000 0.04142951396614 78.960 > 33 34 Se 0.75000000000000 0.00000000000000 0.04142951396614 78.960 > 33 35 Se 0.25000000000000 0.50000000000000 0.04142951396614 78.960 > 33 36 Se 0.75000000000000 0.50000000000000 0.04142951396614 78.960 > 33 37 Se 0.25000000000000 0.00000000000000 0.29142951396614 78.960 > 33 38 Se 0.75000000000000 0.00000000000000 0.29142951396614 78.960 > 33 39 Se 0.25000000000000 0.50000000000000 0.29142951396614 78.960 > 33 40 Se 0.75000000000000 0.50000000000000 0.29142951396614 78.960 > 33 41 Se 0.25000000000000 0.00000000000000 0.54142951396614 78.960 > 33 42 Se 0.75000000000000 0.00000000000000 0.54142951396614 78.960 > 33 43 Se 0.25000000000000 0.50000000000000 0.54142951396614 78.960 > 33 44 Se 0.75000000000000 0.50000000000000 0.54142951396614 78.960 > 33 45 Se 0.25000000000000 0.00000000000000 0.79142951396614 78.960 > 33 46 Se 0.75000000000000 0.00000000000000 0.79142951396614 78.960 > 33 47 Se 0.25000000000000 0.50000000000000 0.79142951396614 78.960 > 33 48 Se 0.75000000000000 0.50000000000000 0.79142951396614 78.960 > 33 49 Se 0.00000000000000 0.25000000000000 0.20857048603386 78.960 > 49 50 Se 0.50000000000000 0.25000000000000 0.20857048603386 78.960 > 49 51 Se 0.00000000000000 0.75000000000000 0.20857048603386 78.960 > 49 52 Se 0.50000000000000 0.75000000000000 0.20857048603386 78.960 > 49 53 Se 0.00000000000000 0.25000000000000 0.45857048603386 78.960 > 49 54 Se 0.50000000000000 0.25000000000000 0.45857048603386 78.960 > 49 55 Se 0.00000000000000 0.75000000000000 0.45857048603386 78.960 > 49 56 Se 0.50000000000000 0.75000000000000 0.45857048603386 78.960 > 49 57 Se 0.00000000000000 0.25000000000000 0.70857048603386 78.960 > 49 58 Se 0.50000000000000 0.25000000000000 0.70857048603386 78.960 > 49 59 Se 0.00000000000000 0.75000000000000 0.70857048603386 78.960 > 49 60 Se 0.50000000000000 0.75000000000000 0.70857048603386 78.960 > 49 61 Se 0.00000000000000 0.25000000000000 0.95857048603386 78.960 > 49 62 Se 0.50000000000000 0.25000000000000 0.95857048603386 78.960 > 49 63 Se 0.00000000000000 0.75000000000000 0.95857048603386 78.960 > 49 64 Se 0.50000000000000 0.75000000000000 0.95857048603386 78.960 > 49 65 Se 0.15377104303978 0.09622895696022 0.12348184527037 78.960 > 65 66 Se 0.65377104303978 0.09622895696022 0.12348184527037 78.960 > 65 67 Se 0.15377104303978 0.59622895696022 0.12348184527037 78.960 > 65 68 Se 0.65377104303978 0.59622895696022 0.12348184527037 78.960 > 65 69 Se 0.15377104303978 0.09622895696022 0.37348184527037 78.960 > 65 70 Se 0.65377104303978 0.09622895696022 0.37348184527037 78.960 > 65 71 Se 0.15377104303978 0.59622895696022 0.37348184527037 78.960 > 65 72 Se 0.65377104303978 0.59622895696022 0.37348184527037 78.960 > 65 73 Se 0.15377104303978 0.09622895696022 0.62348184527037 78.960 > 65 74 Se 0.65377104303978 0.09622895696022 0.62348184527037 78.960 > 65 75 Se 0.15377104303978 0.59622895696022 0.62348184527037 78.960 > 65 76 Se 0.65377104303978 0.59622895696022 0.62348184527037 78.960 > 65 77 Se 0.15377104303978 0.09622895696022 0.87348184527037 78.960 > 65 78 Se 0.65377104303978 0.09622895696022 0.87348184527037 78.960 > 65 79 Se 0.15377104303978 0.59622895696022 0.87348184527037 78.960 > 65 80 Se 0.65377104303978 0.59622895696022 0.87348184527037 78.960 > 65 81 Se 0.09622895696022 0.34622895696022 0.12651815472963 78.960 > 81 82 Se 0.59622895696022 0.34622895696022 0.12651815472963 78.960 > 81 83 Se 0.09622895696022 0.84622895696022 0.12651815472963 78.960 > 81 84 Se 0.59622895696022 0.84622895696022 0.12651815472963 78.960 > 81 85 Se 0.09622895696022 0.34622895696022 0.37651815472963 78.960 > 81 86 Se 0.59622895696022 0.34622895696022 0.37651815472963 78.960 > 81 87 Se 0.09622895696022 0.84622895696022 0.37651815472963 78.960 > 81 88 Se 0.59622895696022 0.84622895696022 0.37651815472963 78.960 > 81 89 Se 0.09622895696022 0.34622895696022 0.62651815472963 78.960 > 81 90 Se 0.59622895696022 0.34622895696022 0.62651815472963 78.960 > 81 91 Se 0.09622895696022 0.84622895696022 0.62651815472963 78.960 > 81 92 Se 0.59622895696022 0.84622895696022 0.62651815472963 78.960 > 81 93 Se 0.09622895696022 0.34622895696022 0.87651815472963 78.960 > 81 94 Se 0.59622895696022 0.34622895696022 0.87651815472963 78.960 > 81 95 Se 0.09622895696022 0.84622895696022 0.87651815472963 78.960 > 81 96 Se 0.59622895696022 0.84622895696022 0.87651815472963 78.960 > 81 97 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 > 97 98 Ba 0.75000000000000 0.25000000000000 0.00000000000000 137.327 > 97 99 Ba 0.25000000000000 0.75000000000000 0.00000000000000 137.327 > 97 100 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 97 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 97 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 97 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 97 105 Ba 0.25000000000000 0.25000000000000 0.50000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.50000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.50000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.50000000000000 137.327 > 97 109 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 110 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 111 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 112 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 113 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 113 114 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 113 115 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 113 116 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 113 117 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 113 118 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 113 119 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 113 120 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 113 121 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 113 122 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 113 123 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 113 124 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 113 125 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 113 126 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 113 127 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 113 128 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9397652 0.0000000 0.0000000 0.0000000 9.9397652 0.0000000 0.0000000 0.0000000 9.8056856 -------------------------- Born effective charges -------------------------- 1 Se -1.3905924 -0.3572283 0.0752384 -0.3572283 -1.3905924 -0.0752384 -0.0716076 0.0716076 -2.3813453 2 Se -1.3905924 0.3572283 0.0752384 0.3572283 -1.3905924 0.0752384 -0.0716076 -0.0716076 -2.3813453 3 Se -0.4883460 -1.4531430 0.0000000 -1.4531430 -0.4883460 0.0000000 0.0000000 0.0000000 1.7428587 4 Se -0.4883460 1.4531430 0.0000000 1.4531430 -0.4883460 0.0000000 0.0000000 0.0000000 1.7428587 5 Se -1.3905924 -0.3572283 -0.0752384 -0.3572283 -1.3905924 0.0752384 0.0716076 -0.0716076 -2.3813453 6 Se -1.3905924 0.3572283 -0.0752384 0.3572283 -1.3905924 -0.0752384 0.0716076 0.0716076 -2.3813453 7 Ba 3.2695308 -0.5567737 0.0000000 0.5567737 3.2695308 0.0000000 0.0000000 0.0000000 3.0198320 8 Ba 3.2695308 0.5567737 0.0000000 -0.5567737 3.2695308 0.0000000 0.0000000 0.0000000 3.0198320 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000011 (xzy) -0.00000011 (xzy) -0.00000011 (xyz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 7 7 12 ] 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: 0.69, Number of G-points: 293, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/70) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.686 ( -0.000 -0.000 0.000) 0.000 1.686 ( -0.000 -0.000 0.000) 0.000 1.693 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.338 ( -0.000 -0.000 0.000) 0.000 2.338 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 0.000) 0.000 2.723 ( -0.000 -0.000 0.000) 0.000 2.723 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.089 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.513 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.842 ( 0.000 0.000 0.000) 0.000 3.842 ( -0.000 -0.000 0.000) 0.000 6.744 ( 0.000 0.000 0.000) 0.000 6.767 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 7.284 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/70) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 21.551 0.000 0.000) 21.551 0.482 ( 23.500 0.000 0.000) 23.500 0.617 ( 30.548 0.000 0.000) 30.548 1.625 ( -4.237 0.000 0.000) 4.237 1.704 ( 1.833 0.000 0.000) 1.833 1.758 ( 1.512 0.000 0.000) 1.512 2.185 ( -3.772 0.000 0.000) 3.772 2.327 ( -1.336 0.000 0.000) 1.336 2.446 ( -6.153 0.000 0.000) 6.153 2.533 ( -5.231 0.000 0.000) 5.231 2.737 ( -0.032 0.000 0.000) 0.032 2.873 ( 4.985 0.000 0.000) 4.985 3.054 ( -1.398 0.000 0.000) 1.398 3.090 ( 0.361 0.000 0.000) 0.361 3.234 ( -3.546 0.000 0.000) 3.546 3.366 ( -1.201 0.000 0.000) 1.201 3.562 ( 3.727 0.000 0.000) 3.727 3.815 ( -1.336 0.000 0.000) 1.336 3.894 ( 3.709 0.000 0.000) 3.709 4.261 ( -0.666 0.000 0.000) 0.666 6.742 ( -0.245 0.000 0.000) 0.245 6.761 ( -0.538 0.000 0.000) 0.538 7.285 ( 0.058 0.000 0.000) 0.058 7.310 ( -0.387 0.000 0.000) 0.387 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 19.549 0.000 0.000) 19.549 0.909 ( 19.496 0.000 0.000) 19.496 1.186 ( 26.513 0.000 0.000) 26.513 1.531 ( -5.449 0.000 0.000) 5.449 1.732 ( -4.770 0.000 0.000) 4.770 1.764 ( 4.482 0.000 0.000) 4.482 2.135 ( -0.116 0.000 0.000) 0.116 2.263 ( -6.033 0.000 0.000) 6.033 2.288 ( -9.437 0.000 0.000) 9.437 2.424 ( -5.698 0.000 0.000) 5.698 2.711 ( -1.602 0.000 0.000) 1.602 2.968 ( -6.839 0.000 0.000) 6.839 2.989 ( 6.151 0.000 0.000) 6.151 3.111 ( 1.561 0.000 0.000) 1.561 3.207 ( 0.621 0.000 0.000) 0.621 3.331 ( -2.288 0.000 0.000) 2.288 3.631 ( 3.114 0.000 0.000) 3.114 3.782 ( -2.058 0.000 0.000) 2.058 3.986 ( 5.373 0.000 0.000) 5.373 4.237 ( -1.898 0.000 0.000) 1.898 6.736 ( -0.269 0.000 0.000) 0.269 6.748 ( -0.684 0.000 0.000) 0.684 7.286 ( 0.074 0.000 0.000) 0.074 7.301 ( -0.490 0.000 0.000) 0.490 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( 14.356 0.000 0.000) 14.356 1.246 ( 15.218 0.000 0.000) 15.218 1.395 ( -7.979 0.000 0.000) 7.979 1.501 ( -7.299 0.000 0.000) 7.299 1.725 ( 16.377 0.000 0.000) 16.377 1.887 ( 7.604 0.000 0.000) 7.604 2.070 ( -13.312 0.000 0.000) 13.312 2.087 ( -10.065 0.000 0.000) 10.065 2.189 ( 4.606 0.000 0.000) 4.606 2.303 ( -6.411 0.000 0.000) 6.411 2.721 ( 3.147 0.000 0.000) 3.147 2.825 ( -6.890 0.000 0.000) 6.890 3.095 ( 4.019 0.000 0.000) 4.019 3.132 ( 0.080 0.000 0.000) 0.080 3.233 ( 1.823 0.000 0.000) 1.823 3.280 ( -2.768 0.000 0.000) 2.768 3.686 ( 2.558 0.000 0.000) 2.558 3.736 ( -2.543 0.000 0.000) 2.543 4.093 ( 5.239 0.000 0.000) 5.239 4.183 ( -3.693 0.000 0.000) 3.693 6.733 ( -0.009 0.000 0.000) 0.009 6.737 ( -0.407 0.000 0.000) 0.407 7.288 ( 0.137 0.000 0.000) 0.137 7.292 ( -0.324 0.000 0.000) 0.324 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.263 ( 6.297 6.297 0.000) 8.905 0.601 ( 14.421 14.421 0.000) 20.395 1.052 ( 24.658 24.658 0.000) 34.871 1.631 ( -0.730 -0.730 0.000) 1.033 1.643 ( -2.739 -2.739 0.000) 3.873 1.817 ( 2.952 2.952 0.000) 4.175 2.058 ( -7.233 -7.233 0.000) 10.229 2.176 ( -8.020 -8.020 0.000) 11.342 2.492 ( -2.782 -2.782 0.000) 3.935 2.583 ( 2.380 2.380 0.000) 3.366 2.726 ( 0.268 0.268 0.000) 0.379 2.932 ( 4.322 4.322 0.000) 6.112 3.064 ( 0.081 0.081 0.000) 0.114 3.066 ( -0.639 -0.639 0.000) 0.903 3.247 ( -1.766 -1.766 0.000) 2.498 3.369 ( -0.454 -0.454 0.000) 0.642 3.586 ( 3.099 3.099 0.000) 4.383 3.826 ( 0.236 0.236 0.000) 0.333 3.925 ( 2.583 2.583 0.000) 3.653 4.207 ( -2.908 -2.908 0.000) 4.112 6.740 ( -0.133 -0.133 0.000) 0.188 6.758 ( -0.331 -0.331 0.000) 0.468 7.286 ( 0.096 0.096 0.000) 0.136 7.305 ( -0.379 -0.379 0.000) 0.536 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 21.180 -15.112 0.000) 26.019 0.922 ( 17.074 6.846 0.000) 18.396 1.475 ( 15.665 14.505 0.000) 21.349 1.518 ( -7.586 -1.951 0.000) 7.833 1.680 ( 2.158 0.367 0.000) 2.189 1.850 ( 2.849 5.965 0.000) 6.611 1.934 ( -7.996 -14.536 0.000) 16.590 2.063 ( -0.319 -6.784 0.000) 6.792 2.397 ( -6.081 -1.960 0.000) 6.389 2.582 ( -3.696 11.634 0.000) 12.207 2.723 ( 0.180 0.812 0.000) 0.832 2.995 ( -4.441 2.343 0.000) 5.021 3.026 ( 4.144 3.150 0.000) 5.205 3.107 ( 2.126 -0.892 0.000) 2.306 3.203 ( -1.026 -0.697 0.000) 1.240 3.341 ( -2.127 0.884 0.000) 2.304 3.657 ( 3.453 2.624 0.000) 4.337 3.812 ( -1.659 2.571 0.000) 3.060 3.987 ( 3.809 0.274 0.000) 3.819 4.170 ( -1.379 -5.738 0.000) 5.901 6.737 ( -0.111 0.141 0.000) 0.179 6.749 ( -0.468 0.098 0.000) 0.478 7.288 ( 0.074 0.154 0.000) 0.171 7.298 ( -0.325 -0.250 0.000) 0.411 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 17.064 -14.238 0.000) 22.224 1.209 ( 4.965 -3.038 0.000) 5.821 1.369 ( -0.937 -2.422 0.000) 2.596 1.575 ( -11.400 2.706 0.000) 11.716 1.657 ( 5.732 -1.574 0.000) 5.944 1.775 ( -6.834 -10.624 0.000) 12.632 2.079 ( 15.459 12.172 0.000) 19.675 2.129 ( 5.189 -4.733 0.000) 7.023 2.274 ( -5.402 -1.019 0.000) 5.497 2.408 ( -12.801 13.382 0.000) 18.519 2.772 ( 4.447 4.513 0.000) 6.336 2.880 ( -6.159 4.596 0.000) 7.685 3.103 ( 2.797 0.634 0.000) 2.868 3.129 ( -0.028 -0.269 0.000) 0.271 3.225 ( 2.740 -0.759 0.000) 2.843 3.288 ( -3.215 0.832 0.000) 3.321 3.717 ( 2.751 2.983 0.000) 4.058 3.768 ( -2.513 3.082 0.000) 3.977 4.068 ( 4.007 -2.362 0.000) 4.651 4.134 ( -2.573 -4.512 0.000) 5.194 6.737 ( 0.083 0.390 0.000) 0.399 6.741 ( -0.332 0.400 0.000) 0.520 7.289 ( 0.097 0.129 0.000) 0.161 7.292 ( -0.203 -0.000 0.000) 0.203 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 6.704 6.704 0.000) 9.481 1.100 ( 10.356 10.356 0.000) 14.645 1.373 ( -11.584 -11.584 0.000) 16.382 1.579 ( 2.191 2.191 0.000) 3.098 1.719 ( -8.208 -8.208 0.000) 11.608 1.841 ( 5.630 5.630 0.000) 7.962 1.921 ( -4.100 -4.100 0.000) 5.799 2.041 ( 13.227 13.227 0.000) 18.706 2.326 ( -4.534 -4.534 0.000) 6.413 2.705 ( -1.218 -1.218 0.000) 1.723 2.773 ( 5.906 5.906 0.000) 8.353 3.034 ( -0.964 -0.964 0.000) 1.363 3.073 ( 0.872 0.872 0.000) 1.233 3.099 ( 2.979 2.979 0.000) 4.213 3.177 ( -1.397 -1.397 0.000) 1.975 3.348 ( -0.703 -0.703 0.000) 0.995 3.723 ( 3.657 3.657 0.000) 5.172 3.858 ( 1.287 1.287 0.000) 1.820 3.998 ( 0.727 0.727 0.000) 1.028 4.064 ( -3.846 -3.846 0.000) 5.439 6.741 ( 0.257 0.257 0.000) 0.363 6.751 ( 0.041 0.041 0.000) 0.059 7.291 ( 0.134 0.134 0.000) 0.190 7.294 ( -0.105 -0.105 0.000) 0.148 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 16.262 -6.463 0.000) 17.499 1.086 ( -14.655 -8.704 0.000) 17.044 1.337 ( 10.900 -0.079 0.000) 10.900 1.546 ( -9.501 -4.391 0.000) 10.467 1.648 ( 4.203 1.771 0.000) 4.561 1.753 ( -6.264 4.757 0.000) 7.866 2.018 ( 7.143 -5.999 0.000) 9.328 2.152 ( -5.395 -4.265 0.000) 6.877 2.385 ( 12.543 11.396 0.000) 16.947 2.607 ( -8.580 6.449 0.000) 10.734 2.874 ( 4.561 5.122 0.000) 6.859 2.963 ( -4.483 3.081 0.000) 5.439 3.104 ( 1.328 -0.399 0.000) 1.386 3.125 ( -0.855 -0.373 0.000) 0.933 3.214 ( 4.913 0.008 0.000) 4.913 3.304 ( -3.690 0.379 0.000) 3.710 3.790 ( 3.048 4.004 0.000) 5.032 3.844 ( -2.276 4.110 0.000) 4.698 4.014 ( 1.035 -2.760 0.000) 2.948 4.031 ( -0.567 -5.155 0.000) 5.186 6.747 ( 0.247 0.540 0.000) 0.594 6.750 ( -0.106 0.471 0.000) 0.483 7.293 ( 0.043 0.159 0.000) 0.165 7.293 ( -0.005 0.095 0.000) 0.095 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.768 ( 5.026 5.026 0.000) 7.108 0.912 ( -8.514 -8.514 0.000) 12.040 1.367 ( 3.079 3.079 0.000) 4.355 1.450 ( -4.911 -4.911 0.000) 6.945 1.729 ( 5.428 5.428 0.000) 7.676 1.820 ( -1.266 -1.266 0.000) 1.791 1.940 ( 1.237 1.237 0.000) 1.750 2.040 ( -6.352 -6.352 0.000) 8.983 2.583 ( 7.699 7.699 0.000) 10.888 2.666 ( -0.520 -0.520 0.000) 0.735 2.948 ( 2.402 2.402 0.000) 3.397 2.983 ( -0.981 -0.981 0.000) 1.388 3.107 ( 0.583 0.583 0.000) 0.824 3.114 ( -0.383 -0.383 0.000) 0.542 3.235 ( 2.266 2.266 0.000) 3.204 3.287 ( -2.217 -2.217 0.000) 3.135 3.862 ( 3.281 3.281 0.000) 4.641 3.907 ( 0.837 0.837 0.000) 1.184 3.949 ( -1.598 -1.598 0.000) 2.259 3.972 ( -1.910 -1.910 0.000) 2.701 6.756 ( 0.302 0.302 0.000) 0.427 6.757 ( 0.161 0.161 0.000) 0.227 7.295 ( 0.080 0.080 0.000) 0.113 7.295 ( 0.058 0.058 0.000) 0.082 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 21.480) 21.480 0.439 ( 0.000 0.000 21.480) 21.480 0.620 ( 0.000 0.000 30.198) 30.198 1.715 ( 0.000 0.000 2.697) 2.697 1.715 ( 0.000 0.000 2.697) 2.697 1.721 ( 0.000 0.000 2.708) 2.708 2.237 ( 0.000 0.000 -9.313) 9.313 2.237 ( 0.000 0.000 -9.313) 9.313 2.251 ( 0.000 0.000 1.742) 1.742 2.693 ( 0.000 0.000 3.026) 3.026 2.753 ( 0.000 0.000 2.447) 2.447 2.753 ( 0.000 0.000 2.447) 2.447 3.089 ( 0.000 0.000 -0.156) 0.156 3.089 ( 0.000 0.000 -0.156) 0.156 3.096 ( 0.000 0.000 3.357) 3.357 3.507 ( 0.000 0.000 -0.551) 0.551 3.837 ( 0.000 0.000 -0.605) 0.605 3.837 ( 0.000 0.000 -0.605) 0.605 3.850 ( 0.000 0.000 0.891) 0.891 4.090 ( 0.000 0.000 -1.441) 1.441 6.780 ( 0.000 0.000 3.464) 3.464 7.099 ( 0.000 0.000 0.900) 0.900 7.273 ( 0.000 0.000 -1.118) 1.118 7.273 ( 0.000 0.000 -1.118) 1.118 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 10.970 0.000 11.120) 15.620 0.635 ( 16.181 0.000 13.447) 21.039 0.949 ( 22.603 0.000 22.432) 31.845 1.648 ( -3.500 0.000 2.497) 4.300 1.715 ( -0.323 0.000 1.396) 1.433 1.790 ( 2.645 0.000 2.850) 3.888 2.108 ( -6.081 0.000 -6.940) 9.228 2.249 ( -1.008 0.000 -10.966) 11.013 2.371 ( 3.614 0.000 0.023) 3.614 2.596 ( -5.550 0.000 5.084) 7.527 2.756 ( -0.206 0.000 1.701) 1.713 2.831 ( 4.332 0.000 -1.399) 4.553 3.020 ( -3.054 0.000 0.413) 3.081 3.097 ( 0.742 0.000 -0.345) 0.819 3.173 ( 3.115 0.000 0.858) 3.231 3.541 ( 2.398 0.000 0.032) 2.398 3.664 ( -9.903 0.000 9.826) 13.951 3.811 ( -1.607 0.000 -0.399) 1.656 3.892 ( 3.169 0.000 -0.062) 3.170 4.150 ( 2.139 0.000 -7.286) 7.593 6.777 ( -0.314 0.000 3.554) 3.568 6.930 ( -8.349 0.000 8.862) 12.176 7.273 ( 0.027 0.000 -1.144) 1.144 7.290 ( 0.216 0.000 -1.695) 1.708 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 18.763 0.000 -1.538) 18.826 0.969 ( 16.362 0.000 6.657) 17.664 1.391 ( 20.332 0.000 14.961) 25.243 1.568 ( -4.474 0.000 3.563) 5.719 1.670 ( -4.962 0.000 -2.984) 5.790 1.824 ( 1.392 0.000 2.790) 3.118 2.042 ( 0.117 0.000 -5.700) 5.701 2.176 ( -5.573 0.000 -8.066) 9.804 2.380 ( -2.628 0.000 7.453) 7.902 2.484 ( -6.004 0.000 4.698) 7.624 2.728 ( -1.747 0.000 1.532) 2.323 2.913 ( -0.099 0.000 -2.959) 2.961 2.972 ( 1.677 0.000 -0.994) 1.949 3.116 ( 1.154 0.000 -0.156) 1.164 3.221 ( 2.128 0.000 1.905) 2.856 3.471 ( -7.094 0.000 9.538) 11.887 3.622 ( 2.616 0.000 -0.879) 2.759 3.773 ( -2.332 0.000 -0.926) 2.509 3.969 ( 4.433 0.000 -1.526) 4.688 4.160 ( -0.774 0.000 -6.803) 6.847 6.772 ( -0.112 0.000 3.733) 3.735 6.829 ( -2.882 0.000 6.477) 7.089 7.274 ( 0.049 0.000 -1.189) 1.190 7.287 ( -0.359 0.000 -1.361) 1.407 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 17.344 0.000 -4.809) 17.998 1.251 ( 11.901 0.000 3.860) 12.512 1.439 ( -7.436 0.000 2.750) 7.928 1.445 ( -12.810 0.000 -3.858) 13.378 1.800 ( 13.193 0.000 4.615) 13.977 1.868 ( 2.615 0.000 -2.235) 3.440 2.055 ( -1.595 0.000 -0.427) 1.651 2.089 ( -1.549 0.000 2.562) 2.994 2.295 ( -3.237 0.000 8.524) 9.118 2.351 ( -6.905 0.000 4.464) 8.222 2.735 ( 2.816 0.000 1.388) 3.139 2.824 ( -5.540 0.000 0.266) 5.546 3.072 ( 4.925 0.000 -2.096) 5.353 3.127 ( -0.628 0.000 -0.705) 0.944 3.267 ( 2.850 0.000 3.095) 4.207 3.347 ( -5.333 0.000 5.654) 7.772 3.672 ( 2.468 0.000 -1.295) 2.787 3.722 ( -2.652 0.000 -1.290) 2.949 4.056 ( 4.194 0.000 -3.410) 5.406 4.126 ( -2.717 0.000 -5.269) 5.929 6.775 ( 0.475 0.000 4.113) 4.141 6.791 ( -1.259 0.000 4.875) 5.035 7.276 ( 0.132 0.000 -1.213) 1.220 7.280 ( -0.296 0.000 -1.242) 1.277 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 3.243 3.243 18.382) 18.945 0.672 ( 12.282 12.282 7.647) 18.979 1.217 ( 19.104 19.104 14.317) 30.576 1.649 ( -0.693 -0.693 2.020) 2.245 1.664 ( -3.488 -3.488 1.611) 5.189 1.841 ( 3.178 3.178 2.273) 5.036 1.949 ( -8.127 -8.127 -7.001) 13.457 2.280 ( -4.083 -4.083 6.489) 8.686 2.398 ( 2.260 2.260 -12.352) 12.759 2.584 ( -0.791 -0.791 4.596) 4.730 2.733 ( -0.083 -0.083 0.683) 0.693 2.893 ( 3.536 3.536 -2.451) 5.569 3.052 ( 0.840 0.840 1.168) 1.667 3.053 ( -1.148 -1.148 -1.243) 2.046 3.205 ( 1.513 1.513 0.559) 2.211 3.579 ( 3.066 3.066 -0.707) 4.394 3.587 ( -5.903 -5.903 10.532) 13.440 3.821 ( 0.110 0.110 -0.498) 0.522 3.921 ( 2.278 2.278 -0.299) 3.235 4.122 ( -1.727 -1.727 -6.835) 7.258 6.775 ( -0.169 -0.169 3.578) 3.586 6.876 ( -3.692 -3.692 8.050) 9.595 7.274 ( 0.063 0.063 -1.180) 1.184 7.289 ( -0.157 -0.157 -1.470) 1.486 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 14.643 -6.408 8.484) 18.095 0.979 ( 16.612 5.245 5.429) 18.246 1.511 ( -3.544 -0.311 1.379) 3.815 1.572 ( 6.468 2.392 5.245) 8.664 1.659 ( 0.085 3.861 -0.064) 3.862 1.828 ( -1.709 -4.692 -2.710) 5.681 1.934 ( 5.205 1.878 3.647) 6.627 2.178 ( -4.261 -5.124 6.658) 9.420 2.362 ( -4.945 -1.001 -3.990) 6.432 2.574 ( -2.092 7.289 1.404) 7.712 2.735 ( 0.455 0.288 1.030) 1.162 2.947 ( -0.319 3.014 -3.336) 4.508 3.007 ( 0.974 2.918 -1.127) 3.276 3.106 ( 2.108 -0.988 0.068) 2.329 3.223 ( 0.854 -0.117 2.024) 2.200 3.460 ( -6.316 -1.323 8.366) 10.566 3.648 ( 3.263 2.687 -0.900) 4.322 3.802 ( -1.940 2.603 -0.915) 3.373 3.973 ( 3.071 0.443 -1.349) 3.383 4.103 ( -0.539 -5.033 -6.092) 7.921 6.773 ( 0.022 0.107 3.652) 3.653 6.820 ( -1.979 -0.779 5.858) 6.232 7.275 ( 0.048 0.112 -1.235) 1.241 7.284 ( -0.273 -0.198 -1.293) 1.337 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 15.234 -9.606 1.618) 18.082 1.238 ( 0.314 -4.217 2.211) 4.772 1.365 ( 1.548 -0.546 0.125) 1.647 1.547 ( -8.239 3.688 -0.337) 9.033 1.716 ( 3.954 -3.101 4.205) 6.552 1.796 ( -3.550 -6.741 -0.021) 7.619 2.096 ( 8.028 4.544 3.723) 9.948 2.185 ( 3.178 1.940 2.126) 4.288 2.264 ( -0.726 -0.399 1.630) 1.828 2.444 ( -10.420 8.807 3.468) 14.077 2.783 ( 4.074 3.796 0.999) 5.657 2.875 ( -4.876 4.443 -0.232) 6.601 3.079 ( 3.758 0.629 -2.222) 4.411 3.122 ( -0.587 -0.478 -0.753) 1.068 3.259 ( 3.120 -0.789 3.077) 4.453 3.345 ( -5.317 -0.226 4.834) 7.190 3.704 ( 2.619 3.081 -1.188) 4.215 3.755 ( -2.587 3.111 -1.281) 4.244 4.036 ( 3.084 -1.852 -2.912) 4.628 4.084 ( -1.651 -3.836 -4.597) 6.211 6.777 ( 0.473 0.236 3.938) 3.973 6.792 ( -1.025 0.039 4.582) 4.695 7.276 ( 0.094 0.087 -1.256) 1.263 7.279 ( -0.202 -0.024 -1.260) 1.277 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 5.161 5.161 14.018) 15.804 1.148 ( 10.460 10.460 4.301) 15.405 1.359 ( -10.598 -10.598 -1.026) 15.024 1.598 ( 1.582 1.582 1.676) 2.795 1.707 ( -5.123 -5.123 0.608) 7.270 1.809 ( 4.667 4.667 -1.900) 6.869 2.044 ( -5.960 -5.960 9.763) 12.898 2.108 ( 11.592 11.592 5.525) 17.300 2.305 ( -3.750 -3.750 -2.606) 5.909 2.716 ( -1.049 -1.049 1.089) 1.840 2.726 ( 5.722 5.722 -3.033) 8.642 3.004 ( 1.343 1.343 -3.169) 3.695 3.049 ( 0.960 0.960 -2.270) 2.645 3.099 ( 1.204 1.204 1.078) 2.015 3.212 ( -0.530 -0.530 2.873) 2.969 3.415 ( -3.248 -3.248 5.259) 6.982 3.715 ( 3.613 3.613 -0.857) 5.180 3.850 ( 1.245 1.245 -0.808) 1.938 3.986 ( 0.636 0.636 -1.170) 1.476 4.009 ( -3.049 -3.049 -5.062) 6.650 6.776 ( 0.277 0.277 3.517) 3.539 6.805 ( -0.694 -0.694 4.763) 4.863 7.277 ( 0.089 0.089 -1.334) 1.340 7.281 ( -0.124 -0.124 -1.262) 1.274 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.868 ( 12.436 -3.245 8.845) 15.602 1.117 ( -12.233 -6.451 3.269) 14.211 1.380 ( 10.905 1.036 4.034) 11.674 1.569 ( -7.449 -1.934 2.433) 8.072 1.672 ( 4.055 0.170 1.776) 4.430 1.782 ( -5.997 4.303 1.189) 7.476 2.034 ( 4.734 -6.541 2.927) 8.589 2.150 ( -5.879 -5.084 -0.120) 7.773 2.409 ( 11.972 10.854 2.185) 16.307 2.613 ( -8.084 6.820 0.646) 10.597 2.855 ( 5.941 3.309 -1.317) 6.927 2.959 ( -4.463 3.194 -0.732) 5.537 3.087 ( 1.947 -0.103 -1.896) 2.720 3.114 ( -0.579 -0.303 -0.982) 1.179 3.241 ( 3.890 -0.724 2.715) 4.798 3.334 ( -4.807 -1.074 2.653) 5.595 3.779 ( 2.905 4.075 -1.036) 5.110 3.831 ( -2.359 4.198 -1.206) 4.964 3.991 ( 0.837 -3.209 -2.566) 4.193 4.001 ( 0.065 -3.242 -2.331) 3.993 6.783 ( 0.438 0.364 3.570) 3.615 6.793 ( -0.534 0.074 3.968) 4.004 7.279 ( 0.040 0.107 -1.368) 1.373 7.279 ( -0.042 0.025 -1.340) 1.341 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 4.561 4.561 11.068) 12.810 1.000 ( -5.804 -5.804 8.301) 11.674 1.411 ( 2.663 2.663 4.181) 5.627 1.489 ( -4.796 -4.796 3.810) 7.779 1.751 ( 6.391 6.391 1.276) 9.128 1.886 ( -1.939 -1.939 6.220) 6.797 1.901 ( 1.075 1.075 -3.732) 4.030 2.030 ( -6.762 -6.762 -0.345) 9.569 2.596 ( 7.502 7.502 1.224) 10.679 2.680 ( -0.497 -0.497 1.316) 1.492 2.917 ( 3.177 3.177 -2.891) 5.343 2.973 ( -1.837 -1.837 -1.494) 2.997 3.091 ( 0.739 0.739 -1.447) 1.785 3.105 ( -0.601 -0.601 -1.025) 1.332 3.248 ( 1.676 1.676 1.626) 2.874 3.297 ( -2.638 -2.638 1.121) 3.896 3.853 ( 3.257 3.257 -0.983) 4.710 3.897 ( 0.819 0.819 -0.932) 1.487 3.929 ( -0.909 -0.909 -1.833) 2.239 3.960 ( -1.852 -1.852 -1.194) 2.879 6.790 ( 0.282 0.282 3.338) 3.362 6.793 ( -0.056 -0.056 3.471) 3.472 7.280 ( 0.038 0.038 -1.465) 1.466 7.280 ( 0.035 0.035 -1.439) 1.440 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 0.000 0.000 19.690) 19.690 0.853 ( 0.000 0.000 19.690) 19.690 1.198 ( 0.000 0.000 27.178) 27.178 1.777 ( 0.000 0.000 2.371) 2.371 1.777 ( 0.000 0.000 2.371) 2.371 1.795 ( 0.000 0.000 4.497) 4.497 2.004 ( 0.000 0.000 -12.446) 12.446 2.004 ( 0.000 0.000 -12.446) 12.446 2.289 ( 0.000 0.000 1.794) 1.794 2.788 ( 0.000 0.000 6.400) 6.400 2.804 ( 0.000 0.000 2.457) 2.457 2.804 ( 0.000 0.000 2.457) 2.457 3.076 ( 0.000 0.000 -1.207) 1.207 3.076 ( 0.000 0.000 -1.207) 1.207 3.175 ( 0.000 0.000 4.129) 4.129 3.493 ( 0.000 0.000 -0.836) 0.836 3.818 ( 0.000 0.000 -1.291) 1.291 3.818 ( 0.000 0.000 -1.291) 1.291 3.881 ( 0.000 0.000 2.256) 2.256 4.049 ( 0.000 0.000 -2.521) 2.521 6.873 ( 0.000 0.000 5.434) 5.434 7.124 ( 0.000 0.000 1.464) 1.464 7.240 ( 0.000 0.000 -2.106) 2.106 7.240 ( 0.000 0.000 -2.106) 2.106 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -1.590 0.000 18.846) 18.913 0.944 ( 8.395 0.000 16.218) 18.262 1.402 ( 15.296 0.000 21.467) 26.359 1.704 ( -4.554 0.000 1.514) 4.799 1.754 ( -2.714 0.000 1.648) 3.175 1.853 ( 2.329 0.000 2.535) 3.443 1.940 ( -3.645 0.000 -8.388) 9.146 2.017 ( 1.282 0.000 -9.558) 9.644 2.389 ( 7.749 0.000 0.810) 7.791 2.708 ( -5.504 0.000 5.757) 7.965 2.797 ( -0.891 0.000 2.255) 2.425 2.836 ( 1.103 0.000 1.435) 1.810 3.031 ( -3.490 0.000 0.005) 3.490 3.086 ( 1.056 0.000 -0.534) 1.183 3.216 ( 2.861 0.000 2.835) 4.027 3.526 ( 2.975 0.000 -1.094) 3.169 3.778 ( -4.104 0.000 2.212) 4.662 3.798 ( -2.066 0.000 -0.642) 2.163 3.900 ( 1.429 0.000 1.151) 1.835 4.019 ( -1.871 0.000 -5.799) 6.093 6.871 ( -0.125 0.000 5.518) 5.520 7.054 ( -5.274 0.000 4.328) 6.823 7.240 ( 0.007 0.000 -2.095) 2.095 7.249 ( 0.314 0.000 -2.384) 2.405 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 8.898 0.000 9.649) 13.125 1.144 ( 11.053 0.000 10.078) 14.958 1.549 ( -7.491 0.000 -2.721) 7.970 1.666 ( -5.531 0.000 2.444) 6.047 1.709 ( 8.936 0.000 8.780) 12.528 1.851 ( -1.426 0.000 0.397) 1.480 1.960 ( 5.935 0.000 -0.422) 5.950 2.067 ( 4.349 0.000 -0.318) 4.360 2.518 ( 3.287 0.000 5.455) 6.369 2.583 ( -6.752 0.000 4.842) 8.308 2.764 ( -1.779 0.000 1.760) 2.502 2.875 ( 2.894 0.000 -1.131) 3.107 2.957 ( -3.171 0.000 -0.237) 3.179 3.111 ( 1.030 0.000 -0.101) 1.035 3.271 ( 2.801 0.000 2.685) 3.880 3.587 ( 2.724 0.000 -1.074) 2.928 3.643 ( -8.936 0.000 5.844) 10.677 3.746 ( -2.972 0.000 -1.728) 3.438 3.934 ( 2.024 0.000 -2.009) 2.852 4.005 ( 0.028 0.000 -7.540) 7.540 6.871 ( 0.179 0.000 5.734) 5.737 6.963 ( -3.653 0.000 6.223) 7.216 7.241 ( 0.031 0.000 -2.074) 2.074 7.249 ( -0.171 0.000 -2.298) 2.304 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 12.880 0.000 0.838) 12.907 1.330 ( -5.096 0.000 -1.314) 5.263 1.368 ( 2.993 0.000 3.164) 4.356 1.534 ( -7.817 0.000 3.902) 8.737 1.800 ( 1.599 0.000 -2.151) 2.681 1.825 ( -1.222 0.000 -1.184) 1.701 2.137 ( 8.636 0.000 5.716) 10.356 2.179 ( 5.218 0.000 6.816) 8.584 2.446 ( -4.132 0.000 5.979) 7.268 2.494 ( -5.813 0.000 8.732) 10.490 2.774 ( 2.711 0.000 2.292) 3.550 2.845 ( -4.115 0.000 1.860) 4.516 3.014 ( 6.303 0.000 -3.606) 7.262 3.105 ( -2.233 0.000 -1.335) 2.602 3.336 ( 4.238 0.000 3.214) 5.319 3.459 ( -8.420 0.000 4.640) 9.614 3.638 ( 2.332 0.000 -1.953) 3.042 3.688 ( -2.800 0.000 -2.044) 3.467 3.975 ( 1.890 0.000 -4.314) 4.710 4.001 ( -0.684 0.000 -6.013) 6.052 6.881 ( 0.933 0.000 6.014) 6.086 6.909 ( -1.947 0.000 6.293) 6.588 7.242 ( 0.103 0.000 -2.078) 2.080 7.245 ( -0.205 0.000 -2.151) 2.161 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 1.856 1.856 18.823) 19.006 0.893 ( 5.730 5.730 13.446) 15.699 1.537 ( 9.975 9.975 15.376) 20.866 1.658 ( -7.182 -7.182 -4.065) 10.940 1.710 ( -0.490 -0.490 3.796) 3.858 1.855 ( -2.841 -2.841 -0.554) 4.056 1.900 ( 4.114 4.114 3.272) 6.675 2.128 ( 4.431 4.431 -12.256) 13.765 2.390 ( 0.739 0.739 3.994) 4.128 2.694 ( -2.359 -2.359 5.552) 6.478 2.754 ( -1.169 -1.169 1.412) 2.174 2.872 ( 1.703 1.703 0.184) 2.415 3.022 ( -2.134 -2.134 -1.734) 3.481 3.084 ( 1.273 1.273 1.511) 2.350 3.239 ( 1.704 1.704 2.387) 3.392 3.558 ( 2.890 2.890 -1.284) 4.284 3.731 ( -4.222 -4.222 4.468) 7.458 3.806 ( -0.110 -0.110 -1.088) 1.099 3.921 ( 1.424 1.424 0.563) 2.091 3.977 ( -2.972 -2.972 -7.239) 8.371 6.870 ( -0.092 -0.092 5.553) 5.554 7.012 ( -3.449 -3.449 5.450) 7.314 7.240 ( -0.004 -0.004 -2.162) 2.162 7.250 ( 0.029 0.029 -2.317) 2.317 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 5.498 4.659 12.612) 14.526 1.127 ( 12.765 0.549 8.909) 15.576 1.486 ( -8.966 -5.997 -2.954) 11.184 1.651 ( -0.425 -1.041 2.762) 2.982 1.737 ( 2.731 2.660 4.164) 5.645 1.815 ( -1.631 -2.610 2.037) 3.691 2.043 ( 10.228 8.165 6.543) 14.632 2.156 ( 0.185 5.747 -4.986) 7.610 2.402 ( -1.196 -7.923 6.715) 10.455 2.638 ( -2.892 2.369 3.785) 5.320 2.758 ( 1.219 -0.192 1.040) 1.614 2.902 ( 1.246 2.217 -1.205) 2.814 2.971 ( -1.645 1.009 -2.163) 2.898 3.116 ( 1.036 0.526 0.887) 1.462 3.273 ( 1.901 0.096 2.674) 3.282 3.607 ( -7.306 -2.704 5.693) 9.649 3.622 ( 2.226 2.417 -1.488) 3.607 3.775 ( -2.752 2.591 -1.854) 4.211 3.933 ( 0.916 -0.842 -4.175) 4.357 3.969 ( 1.128 -2.409 -4.573) 5.290 6.870 ( 0.193 -0.043 5.664) 5.668 6.948 ( -2.791 -1.345 6.245) 6.971 7.240 ( 0.023 -0.027 -2.186) 2.186 7.248 ( -0.193 -0.103 -2.224) 2.235 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 9.695 -0.488 5.848) 11.333 1.268 ( -6.982 -3.923 1.196) 8.098 1.403 ( 8.511 2.779 3.274) 9.533 1.577 ( -6.854 3.267 1.776) 7.798 1.764 ( 0.741 -2.525 0.033) 2.632 1.786 ( -1.375 -3.095 1.033) 3.541 2.179 ( 3.716 0.974 2.729) 4.712 2.233 ( 2.551 4.125 5.831) 7.585 2.376 ( 3.686 -3.154 7.176) 8.662 2.534 ( -7.993 3.356 5.017) 10.016 2.809 ( 3.534 2.423 1.501) 4.540 2.877 ( -3.042 2.808 0.378) 4.157 3.019 ( 5.118 0.569 -3.554) 6.257 3.104 ( -2.599 -0.181 -0.940) 2.769 3.327 ( 3.948 -0.883 3.202) 5.159 3.442 ( -7.767 -1.724 4.103) 8.952 3.672 ( 2.357 3.235 -1.912) 4.436 3.720 ( -2.603 3.067 -2.136) 4.555 3.963 ( 1.547 -1.372 -4.473) 4.928 3.981 ( -0.142 -1.574 -4.288) 4.570 6.880 ( 0.848 -0.105 5.867) 5.928 6.904 ( -1.651 -0.431 6.135) 6.368 7.241 ( 0.089 -0.051 -2.178) 2.180 7.244 ( -0.187 -0.084 -2.180) 2.190 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 3.430 3.430 16.495) 17.194 1.243 ( 10.038 10.038 4.405) 14.863 1.357 ( -6.223 -6.223 1.503) 8.928 1.638 ( -0.174 -0.174 2.233) 2.247 1.760 ( -3.007 -3.007 4.289) 6.040 1.782 ( 1.111 1.111 -1.559) 2.213 2.194 ( 0.626 0.626 -1.426) 1.678 2.250 ( -6.116 -6.116 10.028) 13.243 2.260 ( 9.236 9.236 3.582) 13.544 2.693 ( 2.920 2.920 -0.484) 4.158 2.745 ( -0.610 -0.610 1.652) 1.863 2.944 ( 1.470 1.470 -2.308) 3.107 2.990 ( 1.215 1.215 -3.379) 3.791 3.125 ( -0.091 -0.091 1.250) 1.256 3.275 ( 0.368 0.368 3.097) 3.141 3.516 ( -5.922 -5.922 4.178) 9.360 3.689 ( 3.506 3.506 -1.712) 5.246 3.826 ( 1.092 1.092 -1.515) 2.163 3.886 ( -1.078 -1.078 -6.458) 6.635 3.960 ( 0.260 0.260 -1.126) 1.185 6.871 ( 0.176 0.176 5.548) 5.554 6.919 ( -1.408 -1.408 6.077) 6.395 7.240 ( -0.013 -0.013 -2.337) 2.337 7.245 ( -0.177 -0.177 -2.209) 2.223 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 6.229 1.953 12.650) 14.235 1.222 ( -6.612 -0.479 7.249) 9.823 1.472 ( 10.947 3.649 3.781) 12.143 1.627 ( -3.187 1.599 2.072) 4.125 1.707 ( -0.428 -3.559 2.813) 4.557 1.759 ( -3.443 1.465 -2.871) 4.716 2.145 ( -0.902 -4.253 5.570) 7.066 2.176 ( -3.078 -6.550 4.901) 8.740 2.465 ( 9.958 8.544 3.119) 13.487 2.632 ( -6.757 6.044 1.052) 9.126 2.832 ( 6.248 -0.212 -1.114) 6.350 2.930 ( -3.099 1.673 -2.050) 4.075 3.035 ( 3.165 1.043 -2.713) 4.297 3.097 ( -2.660 -0.496 -0.518) 2.755 3.305 ( 3.008 -1.087 3.243) 4.555 3.394 ( -5.808 -3.027 2.866) 7.149 3.750 ( 2.639 4.172 -1.859) 5.275 3.797 ( -2.272 4.322 -2.179) 5.347 3.922 ( 2.511 -2.293 -3.534) 4.904 3.956 ( -0.869 -1.102 -2.113) 2.536 6.879 ( 0.604 -0.017 5.554) 5.587 6.895 ( -1.025 -0.503 5.761) 5.873 7.240 ( 0.048 -0.064 -2.381) 2.382 7.242 ( -0.138 -0.120 -2.309) 2.317 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 4.221 4.221 14.569) 15.744 1.219 ( -1.158 -1.158 12.994) 13.096 1.524 ( 2.399 2.399 6.598) 7.419 1.597 ( -4.501 -4.501 6.781) 9.301 1.721 ( 5.207 5.207 -4.727) 8.750 1.794 ( -0.123 -0.123 -6.997) 6.999 2.044 ( -3.152 -3.152 8.825) 9.887 2.070 ( -4.346 -4.346 4.803) 7.801 2.623 ( 6.916 6.916 1.152) 9.848 2.711 ( -0.585 -0.585 1.461) 1.678 2.840 ( 3.009 3.009 -4.567) 6.242 2.917 ( -3.013 -3.013 -3.744) 5.673 3.059 ( 1.319 1.319 -1.465) 2.372 3.083 ( -0.992 -0.992 -0.848) 1.639 3.298 ( 0.676 0.676 3.009) 3.157 3.334 ( -2.750 -2.750 2.417) 4.580 3.824 ( 3.217 3.217 -1.814) 4.898 3.869 ( 0.746 0.746 -1.852) 2.132 3.885 ( 0.450 0.450 -2.264) 2.352 3.929 ( -1.817 -1.817 -1.701) 3.081 6.880 ( 0.191 0.191 5.344) 5.351 6.886 ( -0.375 -0.375 5.422) 5.448 7.239 ( -0.012 -0.012 -2.516) 2.516 7.240 ( -0.076 -0.076 -2.476) 2.478 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( 0.000 0.000 16.820) 16.820 1.221 ( 0.000 0.000 16.820) 16.820 1.649 ( 0.000 0.000 -14.247) 14.247 1.649 ( 0.000 0.000 -14.247) 14.247 1.700 ( 0.000 0.000 22.608) 22.608 1.894 ( 0.000 0.000 5.225) 5.225 1.910 ( 0.000 0.000 2.377) 2.377 1.910 ( 0.000 0.000 2.377) 2.377 2.313 ( 0.000 0.000 0.477) 0.477 2.848 ( 0.000 0.000 1.863) 1.863 2.848 ( 0.000 0.000 1.863) 1.863 2.937 ( 0.000 0.000 7.915) 7.915 3.039 ( 0.000 0.000 -2.492) 2.492 3.039 ( 0.000 0.000 -2.492) 2.492 3.253 ( 0.000 0.000 3.695) 3.695 3.476 ( 0.000 0.000 -0.755) 0.755 3.785 ( 0.000 0.000 -1.882) 1.882 3.785 ( 0.000 0.000 -1.882) 1.882 3.940 ( 0.000 0.000 3.530) 3.530 3.990 ( 0.000 0.000 -3.349) 3.349 6.983 ( 0.000 0.000 5.199) 5.199 7.155 ( 0.000 0.000 1.634) 1.634 7.191 ( 0.000 0.000 -2.692) 2.692 7.191 ( 0.000 0.000 -2.692) 2.692 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.161 ( -4.042 0.000 17.805) 18.258 1.259 ( 3.630 0.000 14.828) 15.266 1.577 ( -5.370 0.000 -9.865) 11.231 1.625 ( -1.657 0.000 -11.248) 11.370 1.813 ( 3.773 0.000 10.198) 10.873 1.892 ( 1.790 0.000 4.408) 4.757 1.915 ( 3.959 0.000 7.366) 8.363 1.987 ( 5.738 0.000 3.733) 6.845 2.392 ( 7.473 0.000 -0.527) 7.492 2.800 ( -5.171 0.000 2.830) 5.895 2.841 ( -1.173 0.000 1.978) 2.299 2.882 ( -2.589 0.000 2.838) 3.842 3.015 ( -2.139 0.000 -1.455) 2.587 3.085 ( 2.828 0.000 0.838) 2.950 3.275 ( 1.946 0.000 3.018) 3.592 3.503 ( 2.387 0.000 -1.136) 2.643 3.761 ( -2.261 0.000 -1.939) 2.978 3.798 ( 1.257 0.000 -1.274) 1.790 3.915 ( -6.921 0.000 -2.921) 7.512 3.948 ( 0.309 0.000 2.236) 2.257 6.982 ( -0.052 0.000 5.183) 5.184 7.123 ( -2.654 0.000 2.629) 3.736 7.192 ( 0.073 0.000 -2.636) 2.637 7.197 ( 0.257 0.000 -2.600) 2.612 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( 0.685 0.000 14.811) 14.826 1.350 ( 5.229 0.000 10.008) 11.291 1.451 ( -6.981 0.000 -5.459) 8.862 1.591 ( -1.940 0.000 -8.334) 8.557 1.823 ( -0.407 0.000 4.953) 4.969 1.881 ( -1.349 0.000 2.899) 3.198 2.075 ( 7.634 0.000 5.562) 9.445 2.160 ( 11.227 0.000 9.523) 14.722 2.574 ( 9.580 0.000 0.087) 9.580 2.664 ( -7.645 0.000 2.877) 8.169 2.788 ( -3.171 0.000 0.662) 3.239 2.874 ( 1.096 0.000 1.241) 1.656 2.962 ( -3.079 0.000 0.455) 3.113 3.121 ( 0.429 0.000 1.162) 1.238 3.321 ( 2.663 0.000 2.306) 3.522 3.552 ( 2.220 0.000 -1.912) 2.930 3.703 ( -3.988 0.000 -2.556) 4.737 3.724 ( -10.163 0.000 0.362) 10.169 3.843 ( 2.454 0.000 -3.581) 4.341 3.953 ( -0.087 0.000 1.219) 1.222 6.984 ( 0.310 0.000 5.169) 5.178 7.068 ( -2.589 0.000 4.214) 4.946 7.194 ( 0.100 0.000 -2.518) 2.520 7.199 ( -0.024 0.000 -2.546) 2.546 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 5.204 0.000 8.103) 9.630 1.309 ( -7.024 0.000 1.097) 7.109 1.456 ( 4.991 0.000 3.589) 6.148 1.540 ( -3.395 0.000 -2.837) 4.425 1.823 ( 0.670 0.000 4.395) 4.445 1.849 ( -1.736 0.000 3.528) 3.932 2.228 ( 7.775 0.000 3.752) 8.633 2.323 ( 1.763 0.000 6.199) 6.445 2.551 ( -0.554 0.000 4.174) 4.211 2.634 ( -4.672 0.000 4.789) 6.690 2.816 ( 5.346 0.000 1.259) 5.492 2.894 ( -2.939 0.000 2.715) 4.001 2.943 ( 5.991 0.000 -2.637) 6.546 3.080 ( -5.152 0.000 -1.205) 5.291 3.385 ( 4.202 0.000 1.748) 4.551 3.509 ( -8.642 0.000 0.174) 8.644 3.597 ( 1.738 0.000 -2.272) 2.860 3.644 ( -2.894 0.000 -2.372) 3.742 3.897 ( 2.678 0.000 -1.820) 3.238 3.939 ( -1.441 0.000 -0.349) 1.483 6.997 ( 1.033 0.000 5.128) 5.231 7.025 ( -1.811 0.000 4.925) 5.248 7.196 ( 0.100 0.000 -2.429) 2.431 7.198 ( -0.094 0.000 -2.438) 2.440 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( 0.194 0.194 13.959) 13.961 1.246 ( 1.080 1.080 16.056) 16.129 1.525 ( -4.321 -4.321 -7.292) 9.514 1.627 ( -0.004 -0.004 -8.816) 8.816 1.817 ( -0.230 -0.230 5.784) 5.793 1.900 ( -0.479 -0.479 3.438) 3.504 1.978 ( 6.737 6.737 6.617) 11.600 2.057 ( 6.486 6.486 6.024) 10.974 2.432 ( 3.901 3.901 0.365) 5.529 2.785 ( -3.604 -3.604 3.081) 5.955 2.788 ( -2.202 -2.202 1.871) 3.633 2.890 ( 0.347 0.347 1.433) 1.515 2.986 ( -2.351 -2.351 -1.840) 3.800 3.114 ( 2.107 2.107 1.780) 3.471 3.290 ( 1.325 1.325 2.629) 3.228 3.530 ( 2.458 2.458 -1.424) 3.757 3.776 ( -0.186 -0.186 -1.808) 1.827 3.778 ( -0.309 -0.309 -0.902) 1.003 3.851 ( -6.443 -6.443 -3.803) 9.874 3.951 ( 0.374 0.374 2.446) 2.502 6.981 ( -0.058 -0.058 5.179) 5.180 7.100 ( -1.991 -1.991 3.404) 4.417 7.191 ( -0.039 -0.039 -2.686) 2.687 7.200 ( 0.100 0.100 -2.558) 2.562 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 1.259 5.243 11.874) 13.040 1.316 ( 4.116 -2.316 8.760) 9.952 1.445 ( -3.061 -0.460 0.414) 3.123 1.607 ( -2.028 1.148 -7.624) 7.972 1.808 ( -0.469 -1.235 4.649) 4.833 1.881 ( -1.555 -0.390 3.831) 4.153 2.113 ( 6.606 3.434 2.695) 7.918 2.226 ( 9.631 6.086 8.501) 14.215 2.512 ( 1.846 -4.480 3.420) 5.931 2.695 ( -3.169 0.855 1.512) 3.614 2.770 ( 0.010 -0.735 0.346) 0.813 2.894 ( 0.403 1.452 0.328) 1.542 2.938 ( -2.236 -1.687 -0.903) 2.943 3.141 ( -0.032 1.323 1.494) 1.995 3.323 ( 2.082 0.206 2.315) 3.120 3.583 ( 2.464 2.830 -2.036) 4.269 3.677 ( -9.916 -4.484 -0.938) 10.923 3.728 ( -2.783 2.240 -1.887) 4.040 3.826 ( 3.005 -1.515 -2.713) 4.323 3.955 ( -0.205 0.107 1.214) 1.236 6.983 ( 0.281 -0.091 5.187) 5.195 7.057 ( -2.158 -1.061 4.502) 5.104 7.191 ( 0.062 -0.200 -2.639) 2.648 7.199 ( -0.121 -0.044 -2.502) 2.506 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 4.122 4.751 8.499) 10.573 1.318 ( -3.694 1.327 3.936) 5.558 1.465 ( 4.374 0.894 3.003) 5.380 1.550 ( -3.763 1.121 -3.892) 5.528 1.810 ( 0.875 -1.336 4.864) 5.119 1.842 ( -2.110 -0.795 4.406) 4.950 2.246 ( 6.937 1.153 3.665) 7.930 2.353 ( -0.833 2.247 5.266) 5.786 2.506 ( 3.271 -3.310 5.293) 7.048 2.624 ( -5.658 -0.500 3.521) 6.683 2.826 ( 3.977 0.122 -0.565) 4.019 2.885 ( -2.293 -0.370 0.236) 2.334 2.958 ( 5.886 1.429 -1.741) 6.302 3.090 ( -5.416 0.682 -0.437) 5.476 3.379 ( 3.827 -0.632 1.997) 4.363 3.490 ( -7.802 -1.983 0.526) 8.067 3.629 ( 2.107 3.152 -2.401) 4.488 3.674 ( -2.533 3.002 -2.305) 4.554 3.889 ( 3.042 -0.750 -1.579) 3.509 3.937 ( -1.672 -0.212 -0.240) 1.703 6.994 ( 0.939 -0.212 5.169) 5.258 7.020 ( -1.599 -0.497 5.017) 5.289 7.193 ( 0.139 -0.247 -2.544) 2.560 7.196 ( -0.185 -0.175 -2.478) 2.491 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( 1.900 1.900 12.081) 12.376 1.309 ( 5.968 5.968 2.234) 8.731 1.444 ( 0.560 0.560 8.026) 8.065 1.616 ( -0.463 -0.463 -7.022) 7.053 1.781 ( -1.371 -1.371 4.411) 4.818 1.859 ( -1.839 -1.839 5.057) 5.687 2.182 ( 3.087 3.087 2.003) 4.804 2.370 ( 7.807 7.807 5.389) 12.286 2.422 ( -4.615 -4.615 6.682) 9.340 2.686 ( -0.537 -0.537 -0.509) 0.914 2.771 ( -0.126 -0.126 0.562) 0.590 2.911 ( -0.031 -0.031 -1.376) 1.377 2.929 ( 1.360 1.360 -2.206) 2.927 3.149 ( -0.930 -0.930 1.142) 1.742 3.332 ( 0.853 0.853 2.593) 2.859 3.559 ( -6.770 -6.770 -0.416) 9.584 3.648 ( 3.323 3.323 -2.335) 5.248 3.789 ( 0.846 0.846 -2.133) 2.446 3.793 ( 1.141 1.141 -1.686) 2.333 3.953 ( -0.484 -0.484 0.649) 0.943 6.983 ( 0.159 0.159 5.238) 5.243 7.032 ( -1.330 -1.330 4.952) 5.297 7.188 ( -0.102 -0.102 -2.751) 2.755 7.196 ( -0.247 -0.247 -2.533) 2.557 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 3.221 5.247 11.433) 12.985 1.389 ( -0.247 6.434 6.675) 9.274 1.493 ( 4.955 2.014 1.548) 5.568 1.582 ( -3.222 1.902 -6.494) 7.494 1.770 ( 0.779 -2.709 5.729) 6.385 1.811 ( -2.775 -2.471 6.021) 7.075 2.240 ( 3.341 -1.980 5.170) 6.466 2.323 ( -4.946 -5.428 7.195) 10.281 2.522 ( 7.206 5.059 2.372) 9.118 2.644 ( -4.702 3.126 -0.028) 5.647 2.801 ( 3.921 -2.441 -1.981) 5.026 2.880 ( -3.151 -0.763 -2.911) 4.357 2.995 ( 4.848 2.160 -1.144) 5.429 3.094 ( -4.476 -0.361 0.126) 4.493 3.364 ( 2.534 -0.722 2.593) 3.697 3.437 ( -5.072 -3.004 1.391) 6.057 3.706 ( 2.598 4.199 -2.433) 5.505 3.752 ( -2.080 4.458 -2.155) 5.370 3.870 ( 3.739 -1.160 -1.276) 4.117 3.929 ( -2.086 -0.741 -0.317) 2.237 6.991 ( 0.648 -0.133 5.266) 5.307 7.008 ( -1.087 -0.627 5.195) 5.345 7.187 ( 0.088 -0.265 -2.746) 2.760 7.191 ( -0.257 -0.314 -2.640) 2.671 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.445 ( 4.971 4.971 13.776) 15.466 1.497 ( 1.183 1.183 13.992) 14.091 1.554 ( 4.947 4.947 -7.058) 9.937 1.607 ( 0.088 0.088 -8.866) 8.867 1.718 ( -1.549 -1.549 6.315) 6.684 1.747 ( -3.588 -3.588 7.776) 9.285 2.195 ( -1.425 -1.425 6.874) 7.163 2.218 ( -3.909 -3.909 8.154) 9.851 2.634 ( 5.647 5.647 -0.087) 7.987 2.729 ( -0.845 -0.845 0.227) 1.216 2.744 ( 2.163 2.163 -4.778) 5.673 2.837 ( -3.786 -3.786 -4.063) 6.721 3.038 ( 2.122 2.122 -0.726) 3.087 3.075 ( -1.543 -1.543 -0.077) 2.184 3.359 ( 0.426 0.426 2.960) 3.021 3.384 ( -2.128 -2.128 2.482) 3.901 3.782 ( 3.281 3.281 -2.370) 5.210 3.824 ( 0.611 0.611 -2.612) 2.751 3.853 ( 1.241 1.241 -0.677) 1.881 3.902 ( -2.088 -2.088 -0.716) 3.038 6.991 ( 0.161 0.161 5.343) 5.348 6.997 ( -0.457 -0.457 5.324) 5.363 7.184 ( -0.065 -0.065 -2.875) 2.876 7.185 ( -0.211 -0.211 -2.822) 2.838 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 0.000 0.000 -13.184) 13.184 1.353 ( 0.000 0.000 -13.184) 13.184 1.528 ( 0.000 0.000 12.779) 12.779 1.528 ( 0.000 0.000 12.779) 12.779 1.958 ( 0.000 0.000 1.659) 1.659 1.958 ( 0.000 0.000 1.659) 1.659 1.988 ( 0.000 0.000 4.669) 4.669 2.104 ( 0.000 0.000 16.656) 16.656 2.310 ( 0.000 0.000 -0.638) 0.638 2.877 ( 0.000 0.000 0.945) 0.945 2.877 ( 0.000 0.000 0.945) 0.945 2.984 ( 0.000 0.000 -2.715) 2.715 2.984 ( 0.000 0.000 -2.715) 2.715 3.082 ( 0.000 0.000 5.962) 5.962 3.332 ( 0.000 0.000 4.474) 4.474 3.464 ( 0.000 0.000 -0.467) 0.467 3.745 ( 0.000 0.000 -1.988) 1.988 3.745 ( 0.000 0.000 -1.988) 1.988 3.914 ( 0.000 0.000 -4.244) 4.244 4.015 ( 0.000 0.000 3.644) 3.644 7.070 ( 0.000 0.000 3.355) 3.355 7.137 ( 0.000 0.000 -2.553) 2.553 7.137 ( 0.000 0.000 -2.553) 2.553 7.187 ( 0.000 0.000 1.520) 1.520 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( -0.799 0.000 -10.301) 10.332 1.373 ( 1.814 0.000 -10.442) 10.598 1.497 ( -2.513 0.000 13.324) 13.559 1.535 ( 0.480 0.000 11.529) 11.539 1.917 ( -1.453 0.000 2.760) 3.119 1.953 ( -0.268 0.000 2.072) 2.089 2.054 ( 4.363 0.000 3.552) 5.626 2.192 ( 7.553 0.000 13.202) 15.210 2.373 ( 6.183 0.000 -1.230) 6.304 2.831 ( -4.911 0.000 0.680) 4.958 2.873 ( -1.282 0.000 1.142) 1.717 2.913 ( -3.443 0.000 0.113) 3.445 2.979 ( -0.442 0.000 -1.934) 1.984 3.130 ( 2.605 0.000 3.011) 3.982 3.341 ( 0.889 0.000 3.762) 3.866 3.484 ( 1.727 0.000 -0.765) 1.889 3.719 ( -2.677 0.000 -2.375) 3.579 3.734 ( -1.852 0.000 -4.274) 4.658 3.877 ( -2.635 0.000 -0.876) 2.777 4.014 ( -0.174 0.000 3.529) 3.533 7.069 ( -0.129 0.000 3.300) 3.302 7.136 ( -0.220 0.000 -1.991) 2.003 7.139 ( 0.195 0.000 -2.477) 2.485 7.176 ( -0.959 0.000 1.350) 1.655 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 0.062 0.000 -2.647) 2.648 1.412 ( 1.444 0.000 -0.077) 1.446 1.457 ( -0.855 0.000 6.440) 6.497 1.537 ( -0.448 0.000 7.958) 7.970 1.908 ( 0.320 0.000 3.473) 3.488 1.949 ( -0.175 0.000 3.205) 3.210 2.155 ( 5.932 0.000 3.005) 6.649 2.351 ( 7.472 0.000 8.061) 10.991 2.541 ( 10.319 0.000 -2.604) 10.643 2.700 ( -7.000 0.000 1.059) 7.080 2.800 ( -4.631 0.000 0.632) 4.674 2.906 ( 0.954 0.000 1.300) 1.613 2.966 ( -0.971 0.000 -0.138) 0.981 3.149 ( -1.366 0.000 1.140) 1.780 3.366 ( 1.696 0.000 2.217) 2.791 3.518 ( 1.530 0.000 -1.388) 2.066 3.624 ( -7.300 0.000 -5.707) 9.266 3.664 ( -3.895 0.000 -2.733) 4.758 3.868 ( 1.706 0.000 3.226) 3.649 4.003 ( -0.976 0.000 3.297) 3.438 7.068 ( 0.188 0.000 3.158) 3.163 7.124 ( -1.059 0.000 0.560) 1.198 7.144 ( 0.259 0.000 -2.314) 2.328 7.159 ( -0.562 0.000 -0.496) 0.749 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.353 ( 1.884 0.000 4.756) 5.116 1.397 ( -2.128 0.000 9.394) 9.632 1.482 ( 2.139 0.000 -1.468) 2.595 1.518 ( -1.435 0.000 3.026) 3.349 1.922 ( 0.978 0.000 4.793) 4.891 1.941 ( -0.755 0.000 4.688) 4.748 2.287 ( 7.319 0.000 2.089) 7.611 2.414 ( -3.409 0.000 2.813) 4.420 2.609 ( 1.854 0.000 1.857) 2.624 2.694 ( -4.454 0.000 1.686) 4.763 2.794 ( 11.158 0.000 -2.835) 11.513 2.930 ( -0.042 0.000 0.371) 0.374 2.941 ( -0.117 0.000 1.846) 1.850 3.050 ( -8.361 0.000 -1.896) 8.573 3.411 ( 2.972 0.000 0.986) 3.131 3.489 ( -5.227 0.000 -1.442) 5.422 3.548 ( 1.597 0.000 -2.246) 2.756 3.594 ( -3.063 0.000 -2.434) 3.912 3.919 ( 2.982 0.000 3.191) 4.368 3.972 ( -2.218 0.000 3.134) 3.839 7.078 ( 0.797 0.000 2.886) 2.994 7.099 ( -1.277 0.000 2.331) 2.658 7.149 ( 0.232 0.000 -2.112) 2.125 7.153 ( -0.207 0.000 -1.788) 1.800 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( -1.189 -1.189 -6.656) 6.865 1.367 ( 1.016 1.016 -5.143) 5.340 1.490 ( -0.549 -0.549 6.642) 6.687 1.559 ( 1.773 1.773 12.068) 12.325 1.909 ( -0.448 -0.448 3.526) 3.583 1.959 ( 0.038 0.038 1.995) 1.996 2.081 ( 3.239 3.239 3.775) 5.936 2.257 ( 5.687 5.687 10.554) 13.270 2.418 ( 4.471 4.471 -1.323) 6.459 2.817 ( -3.787 -3.787 0.467) 5.376 2.823 ( -2.240 -2.240 1.515) 3.512 2.918 ( -0.432 -0.432 1.089) 1.248 2.947 ( -1.693 -1.693 -2.014) 3.128 3.157 ( 1.778 1.778 2.127) 3.293 3.347 ( 0.577 0.577 3.120) 3.224 3.505 ( 1.878 1.878 -1.062) 2.861 3.684 ( -3.473 -3.473 -5.772) 7.578 3.737 ( -0.212 -0.212 -1.961) 1.984 3.847 ( -2.170 -2.170 1.049) 3.243 4.012 ( -0.217 -0.217 3.373) 3.387 7.067 ( -0.080 -0.080 3.281) 3.283 7.136 ( -0.246 -0.246 -1.058) 1.114 7.137 ( -0.016 -0.016 -2.494) 2.495 7.168 ( -0.685 -0.685 0.816) 1.266 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 0.130 -0.857 -1.395) 1.643 1.409 ( 2.504 1.437 3.062) 4.208 1.474 ( -0.787 0.628 -0.074) 1.010 1.584 ( 0.434 3.918 10.426) 11.146 1.906 ( 0.224 -0.154 4.504) 4.512 1.953 ( -0.500 0.182 3.030) 3.076 2.176 ( 6.012 2.195 2.904) 7.029 2.383 ( 6.298 3.079 6.586) 9.618 2.532 ( 5.742 -0.852 -1.035) 5.896 2.707 ( -4.794 0.208 0.308) 4.808 2.785 ( -2.721 -1.388 1.126) 3.256 2.900 ( -0.255 -0.553 -0.223) 0.649 2.931 ( -0.691 -2.514 0.168) 2.613 3.166 ( -1.577 1.004 0.702) 1.997 3.366 ( 1.533 0.148 1.942) 2.479 3.544 ( 1.900 2.420 -1.685) 3.508 3.587 ( -5.933 -2.995 -5.037) 8.339 3.696 ( -3.564 2.653 -1.991) 4.868 3.846 ( 2.218 -1.990 2.934) 4.182 4.001 ( -1.079 -0.347 3.033) 3.238 7.068 ( 0.218 -0.003 3.200) 3.207 7.121 ( -1.123 -0.296 1.260) 1.713 7.140 ( 0.206 -0.347 -2.176) 2.213 7.157 ( -0.414 -0.247 -1.074) 1.177 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 2.458 0.009 1.256) 2.760 1.406 ( -2.551 1.072 3.537) 4.491 1.506 ( 3.553 2.570 2.725) 5.163 1.568 ( -2.185 4.489 7.460) 8.976 1.918 ( 0.940 -0.507 5.087) 5.198 1.939 ( -0.993 -0.304 4.603) 4.719 2.307 ( 7.116 1.814 2.203) 7.667 2.433 ( -3.808 1.647 2.532) 4.860 2.582 ( 3.479 -2.472 2.520) 4.957 2.673 ( -3.649 -1.959 1.491) 4.402 2.784 ( 5.332 -0.914 -2.779) 6.082 2.878 ( -3.130 -3.688 -1.090) 4.959 2.955 ( 4.287 1.178 0.700) 4.500 3.079 ( -6.805 1.658 -0.794) 7.049 3.410 ( 2.844 -0.132 1.147) 3.069 3.480 ( -4.438 -0.936 -0.866) 4.618 3.580 ( 1.920 3.114 -2.239) 4.289 3.628 ( -3.017 3.293 -2.251) 5.001 3.907 ( 3.390 -1.181 2.727) 4.508 3.966 ( -2.449 -0.626 2.758) 3.741 7.078 ( 0.756 -0.017 2.984) 3.078 7.097 ( -1.187 -0.162 2.531) 2.800 7.145 ( 0.272 -0.381 -2.043) 2.096 7.150 ( -0.283 -0.277 -1.856) 1.898 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 1.045 1.045 -2.230) 2.675 1.469 ( -0.997 -0.997 -4.137) 4.370 1.476 ( 4.759 4.759 7.364) 9.976 1.657 ( 2.838 2.838 11.126) 11.828 1.901 ( -0.371 -0.371 6.171) 6.193 1.948 ( -0.771 -0.771 3.576) 3.738 2.240 ( 4.239 4.239 2.899) 6.660 2.462 ( 4.548 4.548 3.673) 7.406 2.508 ( -1.807 -1.807 1.848) 3.154 2.677 ( -2.631 -2.631 -0.154) 3.724 2.770 ( -0.602 -0.602 -0.045) 0.853 2.880 ( -2.231 -2.231 -1.686) 3.578 2.905 ( 1.371 1.371 -0.524) 2.008 3.162 ( -1.775 -1.775 -0.064) 2.511 3.377 ( 1.060 1.060 1.806) 2.347 3.519 ( -3.578 -3.578 -2.241) 5.534 3.600 ( 2.945 2.945 -2.245) 4.731 3.744 ( 0.582 0.582 -2.223) 2.371 3.815 ( 0.582 0.582 2.834) 2.951 3.986 ( -1.282 -1.282 2.415) 3.020 7.070 ( 0.245 0.245 3.263) 3.281 7.111 ( -0.768 -0.768 2.695) 2.906 7.134 ( -0.129 -0.129 -2.436) 2.443 7.151 ( -0.376 -0.376 -1.693) 1.774 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 3.013 1.417 -3.851) 5.091 1.427 ( -2.954 0.742 -4.686) 5.589 1.587 ( 5.721 5.488 9.797) 12.602 1.671 ( -1.983 5.464 10.850) 12.309 1.900 ( 0.615 -1.379 6.096) 6.280 1.925 ( -1.504 -1.199 4.930) 5.292 2.335 ( 5.199 0.306 3.766) 6.427 2.437 ( -4.840 -2.657 3.930) 6.777 2.558 ( 4.726 1.643 1.291) 5.167 2.636 ( -2.548 -0.819 -0.532) 2.728 2.759 ( 0.983 -1.681 -1.952) 2.757 2.817 ( -3.835 -2.587 -3.178) 5.613 2.983 ( 5.589 1.703 -0.340) 5.852 3.093 ( -5.005 -0.293 -0.401) 5.030 3.408 ( 2.015 0.006 1.772) 2.684 3.455 ( -2.810 -1.384 0.670) 3.203 3.656 ( 2.705 4.115 -2.477) 5.512 3.709 ( -2.692 4.392 -2.150) 5.582 3.877 ( 3.996 -1.659 1.755) 4.669 3.946 ( -2.810 -1.470 1.858) 3.676 7.079 ( 0.620 0.148 3.248) 3.310 7.094 ( -0.873 -0.174 3.136) 3.260 7.136 ( 0.236 -0.485 -2.187) 2.252 7.142 ( -0.413 -0.497 -1.927) 2.033 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 1.926 1.926 -7.043) 7.551 1.428 ( -0.697 -0.697 -7.691) 7.754 1.703 ( 5.533 5.533 11.635) 14.021 1.755 ( 1.707 1.707 11.234) 11.490 1.869 ( -0.911 -0.911 7.123) 7.239 1.891 ( -2.068 -2.068 6.205) 6.859 2.325 ( -0.160 -0.160 5.788) 5.792 2.361 ( -3.661 -3.661 5.891) 7.843 2.620 ( 3.508 3.508 -1.301) 5.129 2.655 ( 1.319 1.319 -3.887) 4.312 2.723 ( -0.931 -0.931 -0.593) 1.445 2.762 ( -3.147 -3.147 -3.170) 5.464 3.024 ( 2.406 2.406 -0.784) 3.491 3.070 ( -1.982 -1.982 -0.615) 2.870 3.413 ( 0.538 0.538 2.332) 2.453 3.430 ( -1.139 -1.139 2.008) 2.574 3.731 ( 3.288 3.288 -2.619) 5.336 3.768 ( 0.424 0.424 -2.787) 2.850 3.862 ( 1.064 1.064 1.415) 2.066 3.907 ( -2.495 -2.495 1.120) 3.702 7.084 ( 0.332 0.332 3.637) 3.667 7.090 ( -0.256 -0.256 3.788) 3.806 7.129 ( -0.096 -0.096 -2.464) 2.467 7.133 ( -0.415 -0.415 -2.179) 2.257 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 0.000 -8.177) 8.177 1.131 ( 0.000 0.000 -8.177) 8.177 1.747 ( 0.000 0.000 8.589) 8.589 1.747 ( 0.000 0.000 8.589) 8.589 1.966 ( 0.000 0.000 -0.887) 0.887 1.966 ( 0.000 0.000 -0.887) 0.887 2.060 ( 0.000 0.000 2.539) 2.539 2.295 ( 0.000 0.000 -0.705) 0.705 2.369 ( 0.000 0.000 9.307) 9.307 2.882 ( 0.000 0.000 -0.443) 0.443 2.882 ( 0.000 0.000 -0.443) 0.443 2.944 ( 0.000 0.000 -0.994) 0.994 2.944 ( 0.000 0.000 -0.994) 0.994 3.162 ( 0.000 0.000 2.202) 2.202 3.436 ( 0.000 0.000 5.407) 5.407 3.458 ( 0.000 0.000 -0.192) 0.192 3.711 ( 0.000 0.000 -1.314) 1.314 3.711 ( 0.000 0.000 -1.314) 1.314 3.823 ( 0.000 0.000 -4.532) 4.532 4.076 ( 0.000 0.000 2.280) 2.280 7.095 ( 0.000 0.000 -1.565) 1.565 7.095 ( 0.000 0.000 -1.565) 1.565 7.118 ( 0.000 0.000 1.439) 1.439 7.213 ( 0.000 0.000 0.921) 0.921 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 3.310 0.000 -6.696) 7.469 1.198 ( 6.373 0.000 -6.089) 8.814 1.730 ( -2.053 0.000 7.523) 7.798 1.735 ( -1.267 0.000 9.451) 9.535 1.943 ( -0.668 0.000 -0.043) 0.670 1.968 ( 0.497 0.000 -0.679) 0.842 2.111 ( 3.968 0.000 2.053) 4.468 2.349 ( 5.171 0.000 -0.762) 5.227 2.404 ( 3.253 0.000 7.276) 7.970 2.836 ( -4.728 0.000 -0.035) 4.728 2.886 ( -0.564 0.000 0.055) 0.567 2.905 ( -2.350 0.000 -0.452) 2.393 2.950 ( 0.711 0.000 -0.765) 1.044 3.175 ( 0.722 0.000 1.282) 1.471 3.428 ( -0.847 0.000 4.608) 4.685 3.473 ( 1.328 0.000 -0.320) 1.366 3.636 ( -5.944 0.000 -4.701) 7.578 3.685 ( -2.468 0.000 -1.382) 2.829 3.866 ( 3.031 0.000 -0.384) 3.055 4.075 ( -0.152 0.000 2.347) 2.352 7.097 ( 0.247 0.000 -1.461) 1.481 7.098 ( 0.308 0.000 -1.477) 1.509 7.115 ( -0.196 0.000 1.361) 1.375 7.202 ( -1.087 0.000 0.887) 1.403 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 5.819 0.000 -3.468) 6.774 1.355 ( 8.756 0.000 -1.221) 8.841 1.655 ( -5.369 0.000 4.989) 7.329 1.699 ( -2.438 0.000 9.467) 9.775 1.960 ( 1.976 0.000 1.716) 2.617 1.989 ( 1.482 0.000 0.578) 1.591 2.199 ( 5.009 0.000 1.459) 5.217 2.460 ( 3.467 0.000 1.780) 3.898 2.501 ( 7.961 0.000 0.062) 7.961 2.719 ( -5.721 0.000 0.982) 5.805 2.812 ( -4.768 0.000 0.489) 4.793 2.913 ( 1.031 0.000 -0.521) 1.155 2.966 ( 0.648 0.000 0.282) 0.707 3.154 ( -4.092 0.000 -0.494) 4.122 3.408 ( -0.589 0.000 1.756) 1.852 3.497 ( 0.788 0.000 -0.765) 1.099 3.526 ( -4.031 0.000 -3.401) 5.274 3.622 ( -3.662 0.000 -1.456) 3.941 3.927 ( 3.171 0.000 2.362) 3.954 4.066 ( -0.857 0.000 2.559) 2.698 7.103 ( 0.308 0.000 -1.140) 1.181 7.106 ( 0.464 0.000 -1.380) 1.456 7.112 ( -0.037 0.000 1.205) 1.206 7.174 ( -1.587 0.000 0.750) 1.756 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 7.100 0.000 -0.360) 7.109 1.506 ( 2.174 0.000 2.310) 3.172 1.541 ( -1.924 0.000 4.185) 4.606 1.634 ( -4.320 0.000 7.893) 8.998 2.000 ( 1.578 0.000 2.698) 3.126 2.012 ( 0.424 0.000 2.158) 2.199 2.312 ( 6.455 0.000 0.499) 6.474 2.440 ( -5.502 0.000 0.100) 5.503 2.635 ( 3.737 0.000 0.732) 3.808 2.716 ( -4.251 0.000 0.749) 4.317 2.742 ( 9.280 0.000 -1.759) 9.445 2.915 ( -3.040 0.000 -1.841) 3.554 2.970 ( -0.009 0.000 0.984) 0.984 3.014 ( -7.089 0.000 -1.239) 7.196 3.426 ( 2.104 0.000 0.385) 2.139 3.468 ( -2.009 0.000 -0.510) 2.072 3.517 ( 0.948 0.000 -0.861) 1.281 3.554 ( -2.928 0.000 -1.434) 3.260 3.989 ( 2.948 0.000 3.038) 4.233 4.038 ( -2.010 0.000 2.870) 3.503 7.108 ( 0.165 0.000 -0.721) 0.739 7.109 ( -0.002 0.000 -0.501) 0.501 7.121 ( 0.870 0.000 0.213) 0.896 7.144 ( -1.393 0.000 0.492) 1.477 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 1.580 1.580 -6.904) 7.256 1.282 ( 6.918 6.918 -2.870) 10.196 1.665 ( -4.285 -4.285 7.200) 9.411 1.769 ( 1.290 1.290 8.332) 8.529 1.956 ( 1.039 1.039 1.157) 1.870 1.972 ( 0.427 0.427 -0.726) 0.944 2.139 ( 2.880 2.880 1.994) 4.535 2.393 ( 4.123 4.123 -0.968) 5.911 2.427 ( 2.278 2.278 5.968) 6.782 2.820 ( -3.357 -3.357 0.092) 4.748 2.845 ( -1.590 -1.590 0.625) 2.333 2.911 ( -1.379 -1.379 -1.330) 2.360 2.934 ( -0.046 -0.046 0.587) 0.591 3.185 ( 0.473 0.473 0.579) 0.885 3.413 ( -1.353 -1.353 3.180) 3.711 3.489 ( 1.421 1.421 -0.513) 2.073 3.581 ( -3.733 -3.733 -4.327) 6.825 3.703 ( -0.214 -0.214 -1.279) 1.314 3.866 ( 0.588 0.588 0.705) 1.090 4.073 ( -0.319 -0.319 2.351) 2.394 7.096 ( 0.035 0.035 -1.512) 1.513 7.102 ( 0.263 0.263 -1.138) 1.197 7.114 ( -0.048 -0.048 1.157) 1.159 7.192 ( -0.872 -0.872 0.919) 1.538 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 4.421 -1.097 -4.505) 6.406 1.443 ( 8.751 7.131 1.541) 11.393 1.569 ( -5.264 -5.094 4.703) 8.704 1.779 ( -0.647 4.364 8.144) 9.262 1.970 ( 0.782 1.034 1.316) 1.848 1.995 ( 1.506 0.431 1.377) 2.085 2.219 ( 5.044 2.027 1.362) 5.604 2.473 ( 2.571 1.364 1.518) 3.282 2.506 ( 6.063 0.400 -0.007) 6.077 2.718 ( -5.041 -0.287 0.814) 5.114 2.810 ( -3.556 -0.779 1.306) 3.868 2.880 ( -0.419 -1.906 -1.502) 2.462 2.941 ( 0.117 -2.733 0.587) 2.798 3.162 ( -3.473 0.272 -0.935) 3.607 3.394 ( 0.222 -0.653 0.710) 0.990 3.513 ( -1.489 0.194 -1.630) 2.217 3.521 ( 0.239 0.845 -1.105) 1.411 3.660 ( -3.532 3.123 -1.370) 4.910 3.903 ( 2.961 -2.138 2.327) 4.330 4.059 ( -1.132 -0.749 2.413) 2.769 7.098 ( 0.183 -0.258 -1.385) 1.420 7.105 ( -0.027 -0.221 -0.285) 0.361 7.117 ( 0.394 0.445 0.370) 0.700 7.170 ( -1.278 -0.359 0.944) 1.629 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( 5.929 -3.229 -1.311) 6.878 1.453 ( -6.002 -4.514 1.637) 7.687 1.612 ( 7.520 7.028 5.374) 11.611 1.731 ( -4.317 6.768 7.323) 10.866 1.995 ( 1.465 -0.391 2.362) 2.807 2.012 ( -0.035 -0.096 2.555) 2.557 2.333 ( 6.415 2.021 0.462) 6.741 2.455 ( -4.973 1.364 -0.022) 5.157 2.614 ( 4.530 -2.011 0.763) 5.015 2.688 ( -0.734 -2.083 0.235) 2.221 2.746 ( 1.104 -0.190 -0.602) 1.271 2.843 ( -4.496 -5.071 -2.128) 7.103 2.968 ( 3.281 0.210 0.465) 3.320 3.061 ( -5.741 2.286 -0.836) 6.236 3.425 ( 2.349 0.131 0.342) 2.377 3.470 ( -2.146 0.077 -0.049) 2.148 3.546 ( 1.535 2.764 -1.133) 3.359 3.590 ( -3.097 3.446 -1.364) 4.830 3.968 ( 3.314 -1.979 2.714) 4.718 4.025 ( -2.365 -1.326 2.577) 3.741 7.102 ( 0.156 -0.457 -1.061) 1.166 7.104 ( -0.053 -0.422 -0.546) 0.692 7.128 ( 0.702 0.484 0.538) 1.008 7.146 ( -1.113 0.178 0.850) 1.411 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 1.661 1.661 -4.228) 4.837 1.470 ( -4.914 -4.914 1.820) 7.184 1.603 ( 8.587 8.587 4.965) 13.119 1.847 ( 2.381 2.381 7.409) 8.138 1.992 ( 0.368 0.368 0.656) 0.837 2.001 ( 0.452 0.452 3.438) 3.497 2.281 ( 4.257 4.257 1.094) 6.120 2.511 ( 0.455 0.455 -0.827) 1.048 2.514 ( 2.056 2.056 1.485) 3.265 2.686 ( -3.037 -3.037 0.999) 4.409 2.779 ( -1.852 -1.852 0.739) 2.722 2.849 ( -4.398 -4.398 -1.194) 6.334 2.896 ( 1.838 1.838 -0.433) 2.635 3.147 ( -2.053 -2.053 -1.175) 3.133 3.400 ( 1.212 1.212 0.496) 1.784 3.496 ( -1.140 -1.140 -0.196) 1.625 3.563 ( 2.469 2.469 -1.323) 3.734 3.706 ( 0.343 0.343 -1.435) 1.514 3.873 ( 0.257 0.257 2.415) 2.442 4.035 ( -1.768 -1.768 2.107) 3.270 7.095 ( -0.109 -0.109 -1.431) 1.439 7.099 ( -0.265 -0.265 -0.473) 0.603 7.127 ( 0.502 0.502 0.692) 0.991 7.161 ( -0.585 -0.585 1.309) 1.548 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 3.776 -1.040 -2.867) 4.854 1.374 ( -4.695 -3.305 -0.877) 5.808 1.763 ( 7.060 7.692 6.786) 12.452 1.858 ( -2.013 5.541 7.226) 9.326 1.988 ( 0.267 -0.175 2.379) 2.400 2.004 ( -0.633 -0.809 2.980) 3.152 2.380 ( 5.508 2.395 0.863) 6.068 2.477 ( -3.733 0.099 0.360) 3.751 2.573 ( 3.418 -1.195 0.206) 3.627 2.636 ( -2.240 -3.001 0.669) 3.804 2.734 ( -1.438 -0.843 -0.533) 1.751 2.763 ( -3.444 -2.903 -1.916) 4.894 2.977 ( 5.314 0.855 -0.278) 5.390 3.080 ( -4.639 -0.378 -0.796) 4.722 3.434 ( 1.963 0.725 0.798) 2.239 3.470 ( -1.582 -0.161 0.672) 1.727 3.614 ( 2.681 3.771 -1.564) 4.884 3.670 ( -2.957 4.043 -1.499) 5.228 3.920 ( 3.589 -2.447 2.036) 4.798 3.988 ( -3.005 -2.368 1.911) 4.277 7.094 ( 0.019 -0.332 -1.302) 1.344 7.095 ( -0.141 -0.386 -0.962) 1.046 7.137 ( 0.546 0.409 1.233) 1.409 7.149 ( -0.616 0.060 1.473) 1.597 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 0.968 0.968 -3.708) 3.953 1.321 ( -2.137 -2.137 -3.063) 4.303 1.895 ( 5.140 5.140 6.984) 10.080 1.933 ( 1.750 1.750 6.282) 6.752 1.980 ( -0.950 -0.950 3.688) 3.925 1.986 ( -0.753 -0.753 3.144) 3.320 2.415 ( 1.242 1.242 2.808) 3.312 2.448 ( -2.224 -2.224 2.729) 4.164 2.582 ( 1.368 1.368 -2.138) 2.883 2.602 ( -0.533 -0.533 -1.303) 1.505 2.714 ( -1.013 -1.013 -0.111) 1.436 2.718 ( -1.443 -1.443 -1.103) 2.320 3.007 ( 2.163 2.163 -0.806) 3.164 3.052 ( -2.141 -2.141 -0.937) 3.169 3.450 ( 0.814 0.814 1.281) 1.722 3.463 ( -0.513 -0.513 1.245) 1.441 3.684 ( 3.126 3.126 -1.832) 4.786 3.719 ( 0.212 0.212 -1.896) 1.919 3.896 ( 0.585 0.585 1.601) 1.802 3.936 ( -2.763 -2.763 1.422) 4.158 7.089 ( -0.104 -0.104 -1.410) 1.417 7.090 ( -0.155 -0.155 -1.289) 1.307 7.144 ( 0.279 0.279 1.788) 1.831 7.148 ( -0.124 -0.124 1.874) 1.882 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 2.086 ( 0.000 0.000 0.000) 0.000 2.287 ( 0.000 0.000 0.000) 0.000 2.464 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.873 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.456 ( 0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.697 ( 0.000 0.000 0.000) 0.000 3.765 ( 0.000 0.000 0.000) 0.000 4.100 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.132 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 296 (62/70) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 4.733 0.000 0.000) 4.733 1.136 ( 8.558 0.000 0.000) 8.558 1.815 ( -4.109 0.000 0.000) 4.109 1.848 ( -0.755 0.000 -0.000) 0.755 1.936 ( 1.069 0.000 0.000) 1.069 1.940 ( 0.833 0.000 0.000) 0.833 2.132 ( 3.723 0.000 0.000) 3.723 2.341 ( 5.021 0.000 0.000) 5.021 2.478 ( 1.391 0.000 0.000) 1.391 2.836 ( -4.091 0.000 0.000) 4.091 2.882 ( 0.516 0.000 0.000) 0.516 2.903 ( -2.973 0.000 0.000) 2.973 2.944 ( 1.059 0.000 0.000) 1.059 3.186 ( 0.010 0.000 0.000) 0.010 3.469 ( 1.088 0.000 0.000) 1.088 3.499 ( -0.591 0.000 -0.000) 0.591 3.565 ( -8.290 0.000 0.000) 8.290 3.671 ( -2.513 0.000 0.000) 2.513 3.862 ( 5.270 0.000 0.000) 5.270 4.100 ( -0.059 0.000 0.000) 0.059 7.082 ( 0.357 0.000 -0.001) 0.357 7.082 ( 0.357 0.000 0.001) 0.357 7.129 ( -0.251 0.000 0.000) 0.251 7.210 ( -1.145 0.000 0.000) 1.145 ======================= Grid point 298 (63/70) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 7.541 0.000 0.000) 7.541 1.346 ( 11.735 0.000 0.000) 11.735 1.702 ( -6.853 0.000 0.000) 6.853 1.810 ( -3.003 0.000 0.000) 3.003 1.981 ( 2.896 0.000 0.000) 2.896 1.982 ( 2.823 0.000 -0.000) 2.823 2.214 ( 4.516 0.000 0.000) 4.516 2.457 ( 4.908 0.000 0.000) 4.908 2.521 ( 3.751 0.000 0.000) 3.751 2.732 ( -5.143 0.000 0.000) 5.143 2.817 ( -4.728 0.000 0.000) 4.728 2.904 ( 0.853 0.000 0.000) 0.853 2.970 ( 1.173 0.000 0.000) 1.173 3.145 ( -5.493 0.000 0.000) 5.493 3.428 ( -3.245 0.000 -0.000) 3.245 3.483 ( -0.929 0.000 0.000) 0.929 3.498 ( 0.803 0.000 0.000) 0.803 3.607 ( -3.682 0.000 0.000) 3.682 3.952 ( 4.006 0.000 0.000) 4.006 4.094 ( -0.678 0.000 0.000) 0.678 7.091 ( 0.465 0.000 0.000) 0.465 7.091 ( 0.530 0.000 0.000) 0.530 7.124 ( -0.137 0.000 0.000) 0.137 7.181 ( -1.688 0.000 0.000) 1.688 ======================= Grid point 300 (64/70) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 8.445 0.000 0.000) 8.445 1.529 ( -2.290 0.000 0.000) 2.290 1.590 ( 3.971 0.000 0.000) 3.971 1.727 ( -5.700 0.000 0.000) 5.700 2.029 ( 1.471 0.000 -0.171) 1.481 2.029 ( 1.471 0.000 0.171) 1.481 2.315 ( 5.878 0.000 0.000) 5.878 2.437 ( -5.522 0.000 0.000) 5.522 2.641 ( 4.912 0.000 0.000) 4.912 2.724 ( -4.483 0.000 0.000) 4.483 2.727 ( 6.814 0.000 -0.000) 6.814 2.889 ( -4.924 0.000 0.000) 4.924 2.980 ( -0.086 0.000 0.000) 0.086 3.002 ( -5.017 0.000 0.000) 5.017 3.429 ( 2.035 0.000 0.000) 2.035 3.464 ( -1.138 0.000 0.000) 1.138 3.509 ( 0.526 0.000 0.000) 0.526 3.539 ( -2.827 0.000 0.000) 2.827 4.022 ( 3.009 0.000 0.000) 3.009 4.069 ( -1.825 0.000 0.000) 1.825 7.098 ( 0.266 0.000 0.000) 0.266 7.099 ( 0.199 0.000 0.000) 0.199 7.128 ( 0.626 0.000 0.000) 0.626 7.149 ( -1.455 0.000 0.000) 1.455 ======================= Grid point 310 (65/70) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 2.229 2.229 0.000) 3.153 1.254 ( 9.229 9.229 0.000) 13.051 1.742 ( -5.562 -5.562 -0.000) 7.866 1.871 ( 1.152 1.152 -0.000) 1.629 1.947 ( 0.553 0.553 0.000) 0.782 1.964 ( 2.209 2.209 0.000) 3.124 2.159 ( 2.702 2.702 0.000) 3.821 2.383 ( 3.957 3.957 0.000) 5.596 2.487 ( 0.943 0.943 0.000) 1.333 2.822 ( -3.001 -3.001 -0.000) 4.244 2.850 ( -0.964 -0.964 0.000) 1.363 2.899 ( -1.635 -1.635 0.000) 2.313 2.941 ( 0.279 0.279 0.000) 0.394 3.188 ( -0.233 -0.233 0.000) 0.330 3.455 ( -4.164 -4.164 -0.000) 5.888 3.484 ( 1.256 1.256 0.000) 1.776 3.527 ( -1.689 -1.689 0.000) 2.389 3.690 ( -0.207 -0.207 0.000) 0.292 3.873 ( 1.642 1.642 0.000) 2.322 4.097 ( -0.293 -0.293 0.000) 0.414 7.080 ( 0.060 0.060 0.000) 0.085 7.089 ( 0.422 0.422 0.000) 0.597 7.127 ( -0.165 -0.165 0.000) 0.234 7.202 ( -0.847 -0.847 0.000) 1.197 ======================= Grid point 312 (66/70) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 6.062 -1.425 0.000) 6.227 1.461 ( 10.991 9.026 -0.000) 14.222 1.618 ( -6.665 -6.050 -0.000) 9.002 1.876 ( -1.263 4.154 0.000) 4.342 1.968 ( 2.026 0.028 0.000) 2.026 2.011 ( 2.238 1.559 0.000) 2.727 2.232 ( 4.522 1.893 0.000) 4.902 2.470 ( 3.336 1.290 0.000) 3.577 2.522 ( 3.233 0.060 0.000) 3.234 2.730 ( -4.689 -0.372 -0.000) 4.703 2.831 ( -4.623 0.930 0.000) 4.716 2.856 ( 0.283 -3.405 0.000) 3.416 2.948 ( 0.134 -2.957 0.000) 2.960 3.148 ( -4.176 -0.010 0.000) 4.176 3.399 ( -0.394 -1.161 0.000) 1.226 3.499 ( -1.076 0.611 0.000) 1.237 3.512 ( 1.084 1.298 0.000) 1.691 3.646 ( -3.549 3.229 0.000) 4.798 3.928 ( 3.499 -2.132 0.000) 4.097 4.085 ( -1.047 -0.883 0.000) 1.369 7.084 ( 0.275 -0.298 0.000) 0.405 7.096 ( 0.175 0.001 0.000) 0.175 7.126 ( 0.189 0.269 0.000) 0.328 7.180 ( -1.276 -0.156 0.000) 1.286 ======================= Grid point 314 (67/70) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 7.584 -3.963 0.000) 8.557 1.470 ( -7.493 -5.238 0.000) 9.142 1.672 ( 9.062 7.631 -0.000) 11.847 1.813 ( -5.135 6.534 0.000) 8.310 2.016 ( 2.239 -0.664 0.000) 2.335 2.038 ( 0.185 0.236 0.000) 0.300 2.335 ( 5.920 1.978 0.000) 6.241 2.450 ( -4.792 1.254 0.000) 4.953 2.620 ( 5.213 -2.082 0.000) 5.613 2.691 ( -0.122 -1.601 0.000) 1.606 2.746 ( -1.867 0.226 0.000) 1.880 2.815 ( -4.669 -5.247 0.000) 7.023 2.972 ( 2.912 -0.122 0.000) 2.914 3.052 ( -4.813 2.348 0.000) 5.355 3.427 ( 2.413 0.250 0.000) 2.426 3.471 ( -1.786 0.385 0.000) 1.827 3.535 ( 1.352 2.502 0.000) 2.844 3.577 ( -3.031 3.461 0.000) 4.600 3.997 ( 3.326 -2.297 0.000) 4.042 4.053 ( -2.244 -1.619 0.000) 2.767 7.090 ( 0.314 -0.554 0.000) 0.637 7.095 ( -0.192 -0.510 0.000) 0.545 7.136 ( 0.772 0.677 0.000) 1.027 7.155 ( -1.171 0.480 0.000) 1.265 ======================= Grid point 326 (68/70) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 2.197 2.197 0.000) 3.107 1.493 ( -6.405 -6.405 0.000) 9.059 1.656 ( 10.019 10.019 -0.000) 14.170 1.938 ( 1.982 1.982 0.000) 2.802 1.983 ( 1.067 1.067 -0.000) 1.508 2.035 ( 0.720 0.720 0.000) 1.018 2.290 ( 4.018 4.018 0.000) 5.683 2.500 ( 0.915 0.915 0.000) 1.294 2.527 ( 0.980 0.980 0.000) 1.386 2.700 ( -2.703 -2.703 -0.000) 3.823 2.789 ( -2.265 -2.265 0.000) 3.203 2.837 ( -5.375 -5.375 0.000) 7.601 2.891 ( 2.183 2.183 0.000) 3.088 3.132 ( -1.881 -1.881 0.000) 2.661 3.404 ( 1.420 1.420 0.000) 2.008 3.497 ( -0.600 -0.600 0.000) 0.848 3.550 ( 2.247 2.247 0.000) 3.178 3.691 ( 0.239 0.239 0.000) 0.338 3.899 ( 0.228 0.228 0.000) 0.322 4.058 ( -1.913 -1.913 0.000) 2.705 7.080 ( -0.092 -0.092 0.000) 0.131 7.091 ( -0.377 -0.377 0.000) 0.533 7.136 ( 0.676 0.676 0.000) 0.956 7.174 ( -0.417 -0.417 0.000) 0.590 ======================= Grid point 328 (69/70) ======================= q-point: ( 0.43 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.261 ( 4.774 -1.717 0.000) 5.074 1.369 ( -6.026 -4.651 0.000) 7.612 1.834 ( 7.538 8.084 -0.000) 11.053 1.938 ( -2.708 5.465 0.000) 6.099 2.006 ( 1.695 -0.231 -0.000) 1.711 2.035 ( -0.860 -0.586 0.000) 1.041 2.385 ( 5.317 2.896 0.000) 6.055 2.476 ( -3.220 0.988 0.000) 3.368 2.573 ( 3.291 -2.111 0.000) 3.909 2.647 ( -3.217 -3.239 -0.000) 4.565 2.729 ( -2.570 -1.356 0.000) 2.906 2.745 ( -2.370 -1.714 0.000) 2.925 2.973 ( 5.089 0.447 0.000) 5.109 3.070 ( -4.295 -0.478 0.000) 4.321 3.442 ( 2.093 1.057 0.000) 2.345 3.477 ( -1.411 0.193 0.000) 1.424 3.597 ( 2.634 3.545 0.000) 4.416 3.655 ( -3.008 3.839 0.000) 4.877 3.943 ( 3.419 -2.777 0.000) 4.404 4.009 ( -3.026 -2.732 0.000) 4.077 7.080 ( 0.107 -0.401 0.000) 0.415 7.084 ( -0.296 -0.525 0.000) 0.603 7.150 ( 0.736 0.717 0.000) 1.027 7.164 ( -0.634 0.340 0.000) 0.719 ======================= Grid point 342 (70/70) ======================= q-point: ( 0.43 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.927 0.927 0.000) 1.311 1.293 ( -2.987 -2.987 0.000) 4.224 1.966 ( 4.664 4.664 0.000) 6.596 2.001 ( 1.040 1.040 0.000) 1.471 2.015 ( 0.470 0.470 -0.000) 0.665 2.016 ( -1.002 -1.002 0.000) 1.417 2.439 ( 2.309 2.309 0.000) 3.265 2.474 ( -1.211 -1.211 0.000) 1.712 2.559 ( 0.817 0.817 0.000) 1.155 2.591 ( -2.132 -2.132 -0.000) 3.015 2.710 ( -0.684 -0.684 0.000) 0.967 2.715 ( -1.084 -1.084 0.000) 1.533 2.998 ( 1.955 1.955 0.000) 2.765 3.041 ( -2.159 -2.159 0.000) 3.053 3.463 ( 0.969 0.969 0.000) 1.370 3.476 ( -0.354 -0.354 0.000) 0.500 3.665 ( 3.021 3.021 0.000) 4.272 3.699 ( 0.108 0.108 0.000) 0.153 3.914 ( 0.383 0.383 0.000) 0.541 3.952 ( -2.861 -2.861 0.000) 4.046 7.075 ( -0.103 -0.103 0.000) 0.146 7.076 ( -0.240 -0.240 0.000) 0.339 7.162 ( 0.450 0.450 0.000) 0.636 7.167 ( -0.044 -0.044 0.000) 0.062 =================== 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 3/14112 10.0 136.575 136.575 179.539 0.000 0.000 0.000 3/14112 20.0 27.827 27.827 33.139 0.000 0.000 0.000 3/14112 30.0 12.073 12.073 13.869 0.000 0.000 0.000 3/14112 40.0 7.408 7.408 8.305 0.000 0.000 0.000 3/14112 50.0 5.356 5.356 5.900 0.000 0.000 0.000 3/14112 60.0 4.221 4.221 4.595 0.000 0.000 0.000 3/14112 70.0 3.500 3.500 3.780 0.000 0.000 0.000 3/14112 80.0 3.000 3.000 3.223 0.000 0.000 0.000 3/14112 90.0 2.630 2.630 2.816 0.000 0.000 0.000 3/14112 100.0 2.344 2.344 2.505 0.000 0.000 0.000 3/14112 110.0 2.116 2.116 2.259 0.000 0.000 0.000 3/14112 120.0 1.930 1.930 2.059 0.000 0.000 0.000 3/14112 130.0 1.775 1.775 1.893 0.000 0.000 0.000 3/14112 140.0 1.644 1.644 1.753 0.000 0.000 0.000 3/14112 150.0 1.531 1.531 1.632 0.000 0.000 0.000 3/14112 160.0 1.433 1.433 1.528 0.000 0.000 0.000 3/14112 170.0 1.346 1.346 1.437 0.000 0.000 0.000 3/14112 180.0 1.270 1.270 1.356 0.000 0.000 0.000 3/14112 190.0 1.202 1.202 1.284 0.000 0.000 0.000 3/14112 200.0 1.141 1.141 1.219 0.000 0.000 0.000 3/14112 210.0 1.086 1.086 1.161 0.000 0.000 0.000 3/14112 220.0 1.036 1.036 1.108 0.000 0.000 0.000 3/14112 230.0 0.991 0.991 1.059 0.000 0.000 0.000 3/14112 240.0 0.949 0.949 1.015 0.000 0.000 0.000 3/14112 250.0 0.911 0.911 0.975 0.000 0.000 0.000 3/14112 260.0 0.876 0.876 0.937 0.000 0.000 0.000 3/14112 270.0 0.843 0.843 0.903 0.000 0.000 0.000 3/14112 280.0 0.813 0.813 0.871 0.000 0.000 0.000 3/14112 290.0 0.785 0.785 0.841 0.000 0.000 0.000 3/14112 300.0 0.759 0.759 0.813 0.000 0.000 0.000 3/14112 310.0 0.734 0.734 0.787 0.000 0.000 0.000 3/14112 320.0 0.711 0.711 0.762 0.000 0.000 0.000 3/14112 330.0 0.690 0.690 0.739 0.000 0.000 0.000 3/14112 340.0 0.669 0.669 0.718 0.000 0.000 0.000 3/14112 350.0 0.650 0.650 0.697 0.000 0.000 0.000 3/14112 360.0 0.632 0.632 0.678 0.000 0.000 0.000 3/14112 370.0 0.615 0.615 0.660 0.000 0.000 0.000 3/14112 380.0 0.599 0.599 0.643 0.000 0.000 0.000 3/14112 390.0 0.583 0.583 0.626 0.000 0.000 0.000 3/14112 400.0 0.569 0.569 0.611 0.000 0.000 0.000 3/14112 410.0 0.555 0.555 0.596 0.000 0.000 0.000 3/14112 420.0 0.542 0.542 0.582 0.000 0.000 0.000 3/14112 430.0 0.529 0.529 0.569 0.000 0.000 0.000 3/14112 440.0 0.517 0.517 0.556 0.000 0.000 0.000 3/14112 450.0 0.506 0.506 0.543 0.000 0.000 0.000 3/14112 460.0 0.495 0.495 0.532 0.000 0.000 0.000 3/14112 470.0 0.484 0.484 0.521 0.000 0.000 0.000 3/14112 480.0 0.474 0.474 0.510 0.000 0.000 0.000 3/14112 490.0 0.464 0.464 0.499 0.000 0.000 0.000 3/14112 500.0 0.455 0.455 0.490 0.000 0.000 0.000 3/14112 510.0 0.446 0.446 0.480 0.000 0.000 0.000 3/14112 520.0 0.438 0.438 0.471 0.000 0.000 0.000 3/14112 530.0 0.429 0.429 0.462 0.000 0.000 0.000 3/14112 540.0 0.421 0.421 0.454 0.000 0.000 0.000 3/14112 550.0 0.414 0.414 0.445 0.000 0.000 0.000 3/14112 560.0 0.406 0.406 0.438 0.000 0.000 0.000 3/14112 570.0 0.399 0.399 0.430 0.000 0.000 0.000 3/14112 580.0 0.392 0.392 0.423 0.000 0.000 0.000 3/14112 590.0 0.386 0.386 0.415 0.000 0.000 0.000 3/14112 600.0 0.379 0.379 0.409 0.000 0.000 0.000 3/14112 610.0 0.373 0.373 0.402 0.000 0.000 0.000 3/14112 620.0 0.367 0.367 0.396 0.000 0.000 0.000 3/14112 630.0 0.361 0.361 0.389 0.000 0.000 0.000 3/14112 640.0 0.356 0.356 0.383 0.000 0.000 0.000 3/14112 650.0 0.350 0.350 0.377 0.000 0.000 0.000 3/14112 660.0 0.345 0.345 0.372 0.000 0.000 0.000 3/14112 670.0 0.340 0.340 0.366 0.000 0.000 0.000 3/14112 680.0 0.335 0.335 0.361 0.000 0.000 0.000 3/14112 690.0 0.330 0.330 0.356 0.000 0.000 0.000 3/14112 700.0 0.325 0.325 0.351 0.000 0.000 0.000 3/14112 710.0 0.321 0.321 0.346 0.000 0.000 0.000 3/14112 720.0 0.316 0.316 0.341 0.000 0.000 0.000 3/14112 730.0 0.312 0.312 0.336 0.000 0.000 0.000 3/14112 740.0 0.308 0.308 0.332 0.000 0.000 0.000 3/14112 750.0 0.304 0.304 0.327 0.000 0.000 0.000 3/14112 760.0 0.300 0.300 0.323 0.000 0.000 0.000 3/14112 770.0 0.296 0.296 0.319 0.000 0.000 0.000 3/14112 780.0 0.292 0.292 0.315 0.000 0.000 0.000 3/14112 790.0 0.288 0.288 0.311 0.000 0.000 0.000 3/14112 800.0 0.285 0.285 0.307 0.000 0.000 0.000 3/14112 810.0 0.281 0.281 0.303 0.000 0.000 0.000 3/14112 820.0 0.278 0.278 0.300 0.000 0.000 0.000 3/14112 830.0 0.274 0.274 0.296 0.000 0.000 0.000 3/14112 840.0 0.271 0.271 0.293 0.000 0.000 0.000 3/14112 850.0 0.268 0.268 0.289 0.000 0.000 0.000 3/14112 860.0 0.265 0.265 0.286 0.000 0.000 0.000 3/14112 870.0 0.262 0.262 0.283 0.000 0.000 0.000 3/14112 880.0 0.259 0.259 0.279 0.000 0.000 0.000 3/14112 890.0 0.256 0.256 0.276 0.000 0.000 0.000 3/14112 900.0 0.253 0.253 0.273 0.000 0.000 0.000 3/14112 910.0 0.250 0.250 0.270 0.000 0.000 0.000 3/14112 920.0 0.248 0.248 0.267 0.000 0.000 0.000 3/14112 930.0 0.245 0.245 0.265 0.000 0.000 0.000 3/14112 940.0 0.242 0.242 0.262 0.000 0.000 0.000 3/14112 950.0 0.240 0.240 0.259 0.000 0.000 0.000 3/14112 960.0 0.237 0.237 0.256 0.000 0.000 0.000 3/14112 970.0 0.235 0.235 0.254 0.000 0.000 0.000 3/14112 980.0 0.232 0.232 0.251 0.000 0.000 0.000 3/14112 990.0 0.230 0.230 0.249 0.000 0.000 0.000 3/14112 1000.0 0.228 0.228 0.246 0.000 0.000 0.000 3/14112 Thermal conductivity related properties were written into "kappa-m7712.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:26:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|