----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:52:49]------------------------- 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: P4/mbm (127) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.662589780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.662589780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.705637750000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 *3 Se 0.34759173071571 0.15240826928429 0.50000000000000 78.960 4 Se 0.84759173071571 0.34759173071571 0.50000000000000 78.960 5 Se 0.15240826928429 0.65240826928429 0.50000000000000 78.960 6 Se 0.65240826928429 0.84759173071571 0.50000000000000 78.960 *7 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.662589780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.662589780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.705637750000000 Atomic positions (fractional): *1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 *3 Se 0.34759173071571 0.15240826928429 0.50000000000000 78.960 > 3 4 Se 0.84759173071571 0.34759173071571 0.50000000000000 78.960 > 4 5 Se 0.15240826928429 0.65240826928429 0.50000000000000 78.960 > 5 6 Se 0.65240826928429 0.84759173071571 0.50000000000000 78.960 > 6 *7 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 7 8 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.325179560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.325179560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.822551000000001 Atomic positions (fractional): *1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 9 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 11 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 12 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 13 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 2 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 2 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 2 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 2 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 2 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 2 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 2 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 2 25 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 26 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 2 27 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 2 28 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 2 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 2 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 2 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 2 *33 Se 0.17379586535785 0.07620413464214 0.12500000000000 78.960 > 3 34 Se 0.67379586535785 0.07620413464214 0.12500000000000 78.960 > 3 35 Se 0.17379586535785 0.57620413464215 0.12500000000000 78.960 > 3 36 Se 0.67379586535785 0.57620413464215 0.12500000000000 78.960 > 3 37 Se 0.17379586535785 0.07620413464214 0.37500000000000 78.960 > 3 38 Se 0.67379586535785 0.07620413464214 0.37500000000000 78.960 > 3 39 Se 0.17379586535785 0.57620413464215 0.37500000000000 78.960 > 3 40 Se 0.67379586535785 0.57620413464215 0.37500000000000 78.960 > 3 41 Se 0.17379586535785 0.07620413464214 0.62500000000000 78.960 > 3 42 Se 0.67379586535785 0.07620413464214 0.62500000000000 78.960 > 3 43 Se 0.17379586535785 0.57620413464215 0.62500000000000 78.960 > 3 44 Se 0.67379586535785 0.57620413464215 0.62500000000000 78.960 > 3 45 Se 0.17379586535785 0.07620413464214 0.87500000000000 78.960 > 3 46 Se 0.67379586535785 0.07620413464214 0.87500000000000 78.960 > 3 47 Se 0.17379586535785 0.57620413464215 0.87500000000000 78.960 > 3 48 Se 0.67379586535785 0.57620413464215 0.87500000000000 78.960 > 3 49 Se 0.42379586535786 0.17379586535785 0.12500000000000 78.960 > 4 50 Se 0.92379586535786 0.17379586535785 0.12500000000000 78.960 > 4 51 Se 0.42379586535786 0.67379586535785 0.12500000000000 78.960 > 4 52 Se 0.92379586535786 0.67379586535785 0.12500000000000 78.960 > 4 53 Se 0.42379586535786 0.17379586535785 0.37500000000000 78.960 > 4 54 Se 0.92379586535786 0.17379586535785 0.37500000000000 78.960 > 4 55 Se 0.42379586535786 0.67379586535785 0.37500000000000 78.960 > 4 56 Se 0.92379586535786 0.67379586535785 0.37500000000000 78.960 > 4 57 Se 0.42379586535786 0.17379586535785 0.62500000000000 78.960 > 4 58 Se 0.92379586535786 0.17379586535785 0.62500000000000 78.960 > 4 59 Se 0.42379586535786 0.67379586535785 0.62500000000000 78.960 > 4 60 Se 0.92379586535786 0.67379586535785 0.62500000000000 78.960 > 4 61 Se 0.42379586535786 0.17379586535785 0.87500000000000 78.960 > 4 62 Se 0.92379586535786 0.17379586535785 0.87500000000000 78.960 > 4 63 Se 0.42379586535786 0.67379586535785 0.87500000000000 78.960 > 4 64 Se 0.92379586535786 0.67379586535785 0.87500000000000 78.960 > 4 65 Se 0.07620413464214 0.32620413464214 0.12500000000000 78.960 > 5 66 Se 0.57620413464215 0.32620413464214 0.12500000000000 78.960 > 5 67 Se 0.07620413464214 0.82620413464214 0.12500000000000 78.960 > 5 68 Se 0.57620413464215 0.82620413464214 0.12500000000000 78.960 > 5 69 Se 0.07620413464214 0.32620413464214 0.37500000000000 78.960 > 5 70 Se 0.57620413464215 0.32620413464214 0.37500000000000 78.960 > 5 71 Se 0.07620413464214 0.82620413464214 0.37500000000000 78.960 > 5 72 Se 0.57620413464215 0.82620413464214 0.37500000000000 78.960 > 5 73 Se 0.07620413464214 0.32620413464214 0.62500000000000 78.960 > 5 74 Se 0.57620413464215 0.32620413464214 0.62500000000000 78.960 > 5 75 Se 0.07620413464214 0.82620413464214 0.62500000000000 78.960 > 5 76 Se 0.57620413464215 0.82620413464214 0.62500000000000 78.960 > 5 77 Se 0.07620413464214 0.32620413464214 0.87500000000000 78.960 > 5 78 Se 0.57620413464215 0.32620413464214 0.87500000000000 78.960 > 5 79 Se 0.07620413464214 0.82620413464214 0.87500000000000 78.960 > 5 80 Se 0.57620413464215 0.82620413464214 0.87500000000000 78.960 > 5 81 Se 0.32620413464214 0.42379586535786 0.12500000000000 78.960 > 6 82 Se 0.82620413464214 0.42379586535786 0.12500000000000 78.960 > 6 83 Se 0.32620413464214 0.92379586535786 0.12500000000000 78.960 > 6 84 Se 0.82620413464214 0.92379586535786 0.12500000000000 78.960 > 6 85 Se 0.32620413464214 0.42379586535786 0.37500000000000 78.960 > 6 86 Se 0.82620413464214 0.42379586535786 0.37500000000000 78.960 > 6 87 Se 0.32620413464214 0.92379586535786 0.37500000000000 78.960 > 6 88 Se 0.82620413464214 0.92379586535786 0.37500000000000 78.960 > 6 89 Se 0.32620413464214 0.42379586535786 0.62500000000000 78.960 > 6 90 Se 0.82620413464214 0.42379586535786 0.62500000000000 78.960 > 6 91 Se 0.32620413464214 0.92379586535786 0.62500000000000 78.960 > 6 92 Se 0.82620413464214 0.92379586535786 0.62500000000000 78.960 > 6 93 Se 0.32620413464214 0.42379586535786 0.87500000000000 78.960 > 6 94 Se 0.82620413464214 0.42379586535786 0.87500000000000 78.960 > 6 95 Se 0.32620413464214 0.92379586535786 0.87500000000000 78.960 > 6 96 Se 0.82620413464214 0.92379586535786 0.87500000000000 78.960 > 6 *97 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 7 98 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 7 99 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 7 100 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 7 101 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 7 102 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 7 103 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 7 104 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 7 105 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 7 106 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 7 107 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 7 108 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 7 109 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 7 110 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 7 111 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 7 112 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 7 113 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 8 114 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 8 115 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 8 116 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 8 117 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 8 118 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 8 119 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 8 120 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 8 121 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 8 122 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 8 123 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 8 124 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 8 125 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 8 126 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 8 127 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 8 128 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7185331 0.0000000 0.0000000 0.0000000 5.7185331 0.0000000 0.0000000 0.0000000 17.1423418 -------------------------- Born effective charges -------------------------- 1 K 1.4333492 -0.3881900 0.0000000 0.3881900 1.4333492 0.0000000 0.0000000 0.0000000 1.3866919 2 K 1.4333492 0.3881900 0.0000000 -0.3881900 1.4333492 0.0000000 0.0000000 0.0000000 1.3866919 3 Se -0.7226285 -0.2513267 0.0000000 -0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 4 Se -0.7226285 0.2513267 0.0000000 0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 5 Se -0.7226285 0.2513267 0.0000000 0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 6 Se -0.7226285 -0.2513267 0.0000000 -0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 7 Au 0.0119079 0.2474902 0.0000000 0.2474902 0.0119079 0.0000000 0.0000000 0.0000000 4.1345480 8 Au 0.0119079 -0.2474902 0.0000000 -0.2474902 0.0119079 0.0000000 0.0000000 0.0000000 4.1345480 ---------------------------------------------------------------------------- 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: 371 Number of blocks in projector: 371 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: 110 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 95 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (371, 362), data: False |-- (74, 71), data: True |-- (92, 92), data: True |-- (95, 92), data: True |-- (110, 107), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.288 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.305 --------------------------------- 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: 371 Number of blocks in projector: 371 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: 110 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 95 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 74 Use standard eigh solver. Tree of FC basis block matrices: - (371, 362), data: False |-- (74, 71), data: True |-- (92, 92), data: True |-- (95, 92), data: True |-- (110, 107), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:52:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:52:55]------------------------- 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: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.662589780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.662589780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.705637750000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 Se 0.34759173071571 0.15240826928429 0.50000000000000 78.960 4 Se 0.84759173071571 0.34759173071571 0.50000000000000 78.960 5 Se 0.15240826928429 0.65240826928429 0.50000000000000 78.960 6 Se 0.65240826928429 0.84759173071571 0.50000000000000 78.960 7 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.325179560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.325179560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.822551000000001 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 9 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 11 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 12 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 13 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 17 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 17 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 17 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 25 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 26 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 17 27 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 28 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 17 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 17 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 17 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 17 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 17 33 Se 0.17379586535785 0.07620413464214 0.12500000000000 78.960 > 33 34 Se 0.67379586535785 0.07620413464214 0.12500000000000 78.960 > 33 35 Se 0.17379586535785 0.57620413464215 0.12500000000000 78.960 > 33 36 Se 0.67379586535785 0.57620413464215 0.12500000000000 78.960 > 33 37 Se 0.17379586535785 0.07620413464214 0.37500000000000 78.960 > 33 38 Se 0.67379586535785 0.07620413464214 0.37500000000000 78.960 > 33 39 Se 0.17379586535785 0.57620413464215 0.37500000000000 78.960 > 33 40 Se 0.67379586535785 0.57620413464215 0.37500000000000 78.960 > 33 41 Se 0.17379586535785 0.07620413464214 0.62500000000000 78.960 > 33 42 Se 0.67379586535785 0.07620413464214 0.62500000000000 78.960 > 33 43 Se 0.17379586535785 0.57620413464215 0.62500000000000 78.960 > 33 44 Se 0.67379586535785 0.57620413464215 0.62500000000000 78.960 > 33 45 Se 0.17379586535785 0.07620413464214 0.87500000000000 78.960 > 33 46 Se 0.67379586535785 0.07620413464214 0.87500000000000 78.960 > 33 47 Se 0.17379586535785 0.57620413464215 0.87500000000000 78.960 > 33 48 Se 0.67379586535785 0.57620413464215 0.87500000000000 78.960 > 33 49 Se 0.42379586535786 0.17379586535785 0.12500000000000 78.960 > 49 50 Se 0.92379586535786 0.17379586535785 0.12500000000000 78.960 > 49 51 Se 0.42379586535786 0.67379586535785 0.12500000000000 78.960 > 49 52 Se 0.92379586535786 0.67379586535785 0.12500000000000 78.960 > 49 53 Se 0.42379586535786 0.17379586535785 0.37500000000000 78.960 > 49 54 Se 0.92379586535786 0.17379586535785 0.37500000000000 78.960 > 49 55 Se 0.42379586535786 0.67379586535785 0.37500000000000 78.960 > 49 56 Se 0.92379586535786 0.67379586535785 0.37500000000000 78.960 > 49 57 Se 0.42379586535786 0.17379586535785 0.62500000000000 78.960 > 49 58 Se 0.92379586535786 0.17379586535785 0.62500000000000 78.960 > 49 59 Se 0.42379586535786 0.67379586535785 0.62500000000000 78.960 > 49 60 Se 0.92379586535786 0.67379586535785 0.62500000000000 78.960 > 49 61 Se 0.42379586535786 0.17379586535785 0.87500000000000 78.960 > 49 62 Se 0.92379586535786 0.17379586535785 0.87500000000000 78.960 > 49 63 Se 0.42379586535786 0.67379586535785 0.87500000000000 78.960 > 49 64 Se 0.92379586535786 0.67379586535785 0.87500000000000 78.960 > 49 65 Se 0.07620413464214 0.32620413464214 0.12500000000000 78.960 > 65 66 Se 0.57620413464215 0.32620413464214 0.12500000000000 78.960 > 65 67 Se 0.07620413464214 0.82620413464214 0.12500000000000 78.960 > 65 68 Se 0.57620413464215 0.82620413464214 0.12500000000000 78.960 > 65 69 Se 0.07620413464214 0.32620413464214 0.37500000000000 78.960 > 65 70 Se 0.57620413464215 0.32620413464214 0.37500000000000 78.960 > 65 71 Se 0.07620413464214 0.82620413464214 0.37500000000000 78.960 > 65 72 Se 0.57620413464215 0.82620413464214 0.37500000000000 78.960 > 65 73 Se 0.07620413464214 0.32620413464214 0.62500000000000 78.960 > 65 74 Se 0.57620413464215 0.32620413464214 0.62500000000000 78.960 > 65 75 Se 0.07620413464214 0.82620413464214 0.62500000000000 78.960 > 65 76 Se 0.57620413464215 0.82620413464214 0.62500000000000 78.960 > 65 77 Se 0.07620413464214 0.32620413464214 0.87500000000000 78.960 > 65 78 Se 0.57620413464215 0.32620413464214 0.87500000000000 78.960 > 65 79 Se 0.07620413464214 0.82620413464214 0.87500000000000 78.960 > 65 80 Se 0.57620413464215 0.82620413464214 0.87500000000000 78.960 > 65 81 Se 0.32620413464214 0.42379586535786 0.12500000000000 78.960 > 81 82 Se 0.82620413464214 0.42379586535786 0.12500000000000 78.960 > 81 83 Se 0.32620413464214 0.92379586535786 0.12500000000000 78.960 > 81 84 Se 0.82620413464214 0.92379586535786 0.12500000000000 78.960 > 81 85 Se 0.32620413464214 0.42379586535786 0.37500000000000 78.960 > 81 86 Se 0.82620413464214 0.42379586535786 0.37500000000000 78.960 > 81 87 Se 0.32620413464214 0.92379586535786 0.37500000000000 78.960 > 81 88 Se 0.82620413464214 0.92379586535786 0.37500000000000 78.960 > 81 89 Se 0.32620413464214 0.42379586535786 0.62500000000000 78.960 > 81 90 Se 0.82620413464214 0.42379586535786 0.62500000000000 78.960 > 81 91 Se 0.32620413464214 0.92379586535786 0.62500000000000 78.960 > 81 92 Se 0.82620413464214 0.92379586535786 0.62500000000000 78.960 > 81 93 Se 0.32620413464214 0.42379586535786 0.87500000000000 78.960 > 81 94 Se 0.82620413464214 0.42379586535786 0.87500000000000 78.960 > 81 95 Se 0.32620413464214 0.92379586535786 0.87500000000000 78.960 > 81 96 Se 0.82620413464214 0.92379586535786 0.87500000000000 78.960 > 81 97 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 98 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 99 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 100 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 101 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 97 102 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 97 103 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 97 104 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 97 105 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 106 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 107 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 108 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 109 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 97 110 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 97 111 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 97 112 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 97 113 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 113 114 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 113 115 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 113 116 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 113 117 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 113 118 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 113 119 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 113 120 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 113 121 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 113 122 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 113 123 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 113 124 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 113 125 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 113 126 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 113 127 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 113 128 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.7185331 0.0000000 0.0000000 0.0000000 5.7185331 0.0000000 0.0000000 0.0000000 17.1423418 -------------------------- Born effective charges -------------------------- 1 K 1.4333492 -0.3881900 0.0000000 0.3881900 1.4333492 0.0000000 0.0000000 0.0000000 1.3866919 2 K 1.4333492 0.3881900 0.0000000 -0.3881900 1.4333492 0.0000000 0.0000000 0.0000000 1.3866919 3 Se -0.7226285 -0.2513267 0.0000000 -0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 4 Se -0.7226285 0.2513267 0.0000000 0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 5 Se -0.7226285 0.2513267 0.0000000 0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 6 Se -0.7226285 -0.2513267 0.0000000 -0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 7 Au 0.0119079 0.2474902 0.0000000 0.2474902 0.0119079 0.0000000 0.0000000 0.0000000 4.1345480 8 Au 0.0119079 -0.2474902 0.0000000 -0.2474902 0.0119079 0.0000000 0.0000000 0.0000000 4.1345480 ---------------------------------------------------------------------------- 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:53:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:53:03]------------------------- 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: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.662589780000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.662589780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 3.705637750000000 Atomic positions (fractional): 1 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 3 Se 0.34759173071571 0.15240826928429 0.50000000000000 78.960 4 Se 0.84759173071571 0.34759173071571 0.50000000000000 78.960 5 Se 0.15240826928429 0.65240826928429 0.50000000000000 78.960 6 Se 0.65240826928429 0.84759173071571 0.50000000000000 78.960 7 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.325179560000000 0.000000000000000 0.000000000000000 b 0.000000000000000 15.325179560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.822551000000001 Atomic positions (fractional): 1 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 1 2 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 1 3 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 1 4 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 1 5 K 0.25000000000000 0.25000000000000 0.25000000000000 39.098 > 1 6 K 0.75000000000000 0.25000000000000 0.25000000000000 39.098 > 1 7 K 0.25000000000000 0.75000000000000 0.25000000000000 39.098 > 1 8 K 0.75000000000000 0.75000000000000 0.25000000000000 39.098 > 1 9 K 0.25000000000000 0.25000000000000 0.50000000000000 39.098 > 1 10 K 0.75000000000000 0.25000000000000 0.50000000000000 39.098 > 1 11 K 0.25000000000000 0.75000000000000 0.50000000000000 39.098 > 1 12 K 0.75000000000000 0.75000000000000 0.50000000000000 39.098 > 1 13 K 0.25000000000000 0.25000000000000 0.75000000000000 39.098 > 1 14 K 0.75000000000000 0.25000000000000 0.75000000000000 39.098 > 1 15 K 0.25000000000000 0.75000000000000 0.75000000000000 39.098 > 1 16 K 0.75000000000000 0.75000000000000 0.75000000000000 39.098 > 1 17 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 17 18 K 0.50000000000000 0.00000000000000 0.00000000000000 39.098 > 17 19 K 0.00000000000000 0.50000000000000 0.00000000000000 39.098 > 17 20 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 17 21 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 17 22 K 0.50000000000000 0.00000000000000 0.25000000000000 39.098 > 17 23 K 0.00000000000000 0.50000000000000 0.25000000000000 39.098 > 17 24 K 0.50000000000000 0.50000000000000 0.25000000000000 39.098 > 17 25 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 17 26 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 17 27 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 17 28 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 17 29 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 17 30 K 0.50000000000000 0.00000000000000 0.75000000000000 39.098 > 17 31 K 0.00000000000000 0.50000000000000 0.75000000000000 39.098 > 17 32 K 0.50000000000000 0.50000000000000 0.75000000000000 39.098 > 17 33 Se 0.17379586535785 0.07620413464214 0.12500000000000 78.960 > 33 34 Se 0.67379586535785 0.07620413464214 0.12500000000000 78.960 > 33 35 Se 0.17379586535785 0.57620413464215 0.12500000000000 78.960 > 33 36 Se 0.67379586535785 0.57620413464215 0.12500000000000 78.960 > 33 37 Se 0.17379586535785 0.07620413464214 0.37500000000000 78.960 > 33 38 Se 0.67379586535785 0.07620413464214 0.37500000000000 78.960 > 33 39 Se 0.17379586535785 0.57620413464215 0.37500000000000 78.960 > 33 40 Se 0.67379586535785 0.57620413464215 0.37500000000000 78.960 > 33 41 Se 0.17379586535785 0.07620413464214 0.62500000000000 78.960 > 33 42 Se 0.67379586535785 0.07620413464214 0.62500000000000 78.960 > 33 43 Se 0.17379586535785 0.57620413464215 0.62500000000000 78.960 > 33 44 Se 0.67379586535785 0.57620413464215 0.62500000000000 78.960 > 33 45 Se 0.17379586535785 0.07620413464214 0.87500000000000 78.960 > 33 46 Se 0.67379586535785 0.07620413464214 0.87500000000000 78.960 > 33 47 Se 0.17379586535785 0.57620413464215 0.87500000000000 78.960 > 33 48 Se 0.67379586535785 0.57620413464215 0.87500000000000 78.960 > 33 49 Se 0.42379586535786 0.17379586535785 0.12500000000000 78.960 > 49 50 Se 0.92379586535786 0.17379586535785 0.12500000000000 78.960 > 49 51 Se 0.42379586535786 0.67379586535785 0.12500000000000 78.960 > 49 52 Se 0.92379586535786 0.67379586535785 0.12500000000000 78.960 > 49 53 Se 0.42379586535786 0.17379586535785 0.37500000000000 78.960 > 49 54 Se 0.92379586535786 0.17379586535785 0.37500000000000 78.960 > 49 55 Se 0.42379586535786 0.67379586535785 0.37500000000000 78.960 > 49 56 Se 0.92379586535786 0.67379586535785 0.37500000000000 78.960 > 49 57 Se 0.42379586535786 0.17379586535785 0.62500000000000 78.960 > 49 58 Se 0.92379586535786 0.17379586535785 0.62500000000000 78.960 > 49 59 Se 0.42379586535786 0.67379586535785 0.62500000000000 78.960 > 49 60 Se 0.92379586535786 0.67379586535785 0.62500000000000 78.960 > 49 61 Se 0.42379586535786 0.17379586535785 0.87500000000000 78.960 > 49 62 Se 0.92379586535786 0.17379586535785 0.87500000000000 78.960 > 49 63 Se 0.42379586535786 0.67379586535785 0.87500000000000 78.960 > 49 64 Se 0.92379586535786 0.67379586535785 0.87500000000000 78.960 > 49 65 Se 0.07620413464214 0.32620413464214 0.12500000000000 78.960 > 65 66 Se 0.57620413464215 0.32620413464214 0.12500000000000 78.960 > 65 67 Se 0.07620413464214 0.82620413464214 0.12500000000000 78.960 > 65 68 Se 0.57620413464215 0.82620413464214 0.12500000000000 78.960 > 65 69 Se 0.07620413464214 0.32620413464214 0.37500000000000 78.960 > 65 70 Se 0.57620413464215 0.32620413464214 0.37500000000000 78.960 > 65 71 Se 0.07620413464214 0.82620413464214 0.37500000000000 78.960 > 65 72 Se 0.57620413464215 0.82620413464214 0.37500000000000 78.960 > 65 73 Se 0.07620413464214 0.32620413464214 0.62500000000000 78.960 > 65 74 Se 0.57620413464215 0.32620413464214 0.62500000000000 78.960 > 65 75 Se 0.07620413464214 0.82620413464214 0.62500000000000 78.960 > 65 76 Se 0.57620413464215 0.82620413464214 0.62500000000000 78.960 > 65 77 Se 0.07620413464214 0.32620413464214 0.87500000000000 78.960 > 65 78 Se 0.57620413464215 0.32620413464214 0.87500000000000 78.960 > 65 79 Se 0.07620413464214 0.82620413464214 0.87500000000000 78.960 > 65 80 Se 0.57620413464215 0.82620413464214 0.87500000000000 78.960 > 65 81 Se 0.32620413464214 0.42379586535786 0.12500000000000 78.960 > 81 82 Se 0.82620413464214 0.42379586535786 0.12500000000000 78.960 > 81 83 Se 0.32620413464214 0.92379586535786 0.12500000000000 78.960 > 81 84 Se 0.82620413464214 0.92379586535786 0.12500000000000 78.960 > 81 85 Se 0.32620413464214 0.42379586535786 0.37500000000000 78.960 > 81 86 Se 0.82620413464214 0.42379586535786 0.37500000000000 78.960 > 81 87 Se 0.32620413464214 0.92379586535786 0.37500000000000 78.960 > 81 88 Se 0.82620413464214 0.92379586535786 0.37500000000000 78.960 > 81 89 Se 0.32620413464214 0.42379586535786 0.62500000000000 78.960 > 81 90 Se 0.82620413464214 0.42379586535786 0.62500000000000 78.960 > 81 91 Se 0.32620413464214 0.92379586535786 0.62500000000000 78.960 > 81 92 Se 0.82620413464214 0.92379586535786 0.62500000000000 78.960 > 81 93 Se 0.32620413464214 0.42379586535786 0.87500000000000 78.960 > 81 94 Se 0.82620413464214 0.42379586535786 0.87500000000000 78.960 > 81 95 Se 0.32620413464214 0.92379586535786 0.87500000000000 78.960 > 81 96 Se 0.82620413464214 0.92379586535786 0.87500000000000 78.960 > 81 97 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 97 98 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 97 99 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 97 100 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 97 101 Au 0.00000000000000 0.25000000000000 0.25000000000000 196.967 > 97 102 Au 0.50000000000000 0.25000000000000 0.25000000000000 196.967 > 97 103 Au 0.00000000000000 0.75000000000000 0.25000000000000 196.967 > 97 104 Au 0.50000000000000 0.75000000000000 0.25000000000000 196.967 > 97 105 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 97 106 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 97 107 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 97 108 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 97 109 Au 0.00000000000000 0.25000000000000 0.75000000000000 196.967 > 97 110 Au 0.50000000000000 0.25000000000000 0.75000000000000 196.967 > 97 111 Au 0.00000000000000 0.75000000000000 0.75000000000000 196.967 > 97 112 Au 0.50000000000000 0.75000000000000 0.75000000000000 196.967 > 97 113 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 113 114 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 113 115 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 113 116 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 113 117 Au 0.25000000000000 0.00000000000000 0.25000000000000 196.967 > 113 118 Au 0.75000000000000 0.00000000000000 0.25000000000000 196.967 > 113 119 Au 0.25000000000000 0.50000000000000 0.25000000000000 196.967 > 113 120 Au 0.75000000000000 0.50000000000000 0.25000000000000 196.967 > 113 121 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 113 122 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 113 123 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 113 124 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 113 125 Au 0.25000000000000 0.00000000000000 0.75000000000000 196.967 > 113 126 Au 0.75000000000000 0.00000000000000 0.75000000000000 196.967 > 113 127 Au 0.25000000000000 0.50000000000000 0.75000000000000 196.967 > 113 128 Au 0.75000000000000 0.50000000000000 0.75000000000000 196.967 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.7185331 0.0000000 0.0000000 0.0000000 5.7185331 0.0000000 0.0000000 0.0000000 17.1423418 -------------------------- Born effective charges -------------------------- 1 K 1.4333492 -0.3881900 0.0000000 0.3881900 1.4333492 0.0000000 0.0000000 0.0000000 1.3866919 2 K 1.4333492 0.3881900 0.0000000 -0.3881900 1.4333492 0.0000000 0.0000000 0.0000000 1.3866919 3 Se -0.7226285 -0.2513267 0.0000000 -0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 4 Se -0.7226285 0.2513267 0.0000000 0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 5 Se -0.7226285 0.2513267 0.0000000 0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 6 Se -0.7226285 -0.2513267 0.0000000 -0.2513267 -0.7226285 0.0000000 0.0000000 0.0000000 -2.7606200 7 Au 0.0119079 0.2474902 0.0000000 0.2474902 0.0119079 0.0000000 0.0000000 0.0000000 4.1345480 8 Au 0.0119079 -0.2474902 0.0000000 -0.2474902 0.0119079 0.0000000 0.0000000 0.0000000 4.1345480 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 13 ] 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: 301, Lambda: 0.22 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: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 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 0.625 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 0.835 ( 0.000 0.000 0.000) 0.000 2.153 ( 0.000 0.000 0.000) 0.000 2.330 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 2.672 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.790 ( 0.000 0.000 0.000) 0.000 5.822 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 6.631 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 6.739 ( 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: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.217 ( 11.190 0.000 0.000) 11.190 0.238 ( 12.021 0.000 0.000) 12.021 0.406 ( 20.652 0.000 0.000) 20.652 0.636 ( 1.007 0.000 0.000) 1.007 0.830 ( -0.598 0.000 0.000) 0.598 0.866 ( 3.353 0.000 0.000) 3.353 2.090 ( -6.217 0.000 0.000) 6.217 2.212 ( -11.702 0.000 0.000) 11.702 2.326 ( -0.375 0.000 0.000) 0.375 2.415 ( -1.263 0.000 0.000) 1.263 2.714 ( 3.769 0.000 0.000) 3.769 2.891 ( 2.313 0.000 0.000) 2.313 3.205 ( 6.170 0.000 0.000) 6.170 3.279 ( 6.077 0.000 0.000) 6.077 4.083 ( -2.106 0.000 0.000) 2.106 4.451 ( -5.603 0.000 0.000) 5.603 5.249 ( 0.118 0.000 0.000) 0.118 5.249 ( 0.118 0.000 0.000) 0.118 5.790 ( 0.018 0.000 0.000) 0.018 5.819 ( -0.358 0.000 0.000) 0.358 6.634 ( 0.304 0.000 0.000) 0.304 6.644 ( 0.177 0.000 0.000) 0.177 6.677 ( 0.370 0.000 0.000) 0.370 6.736 ( -0.312 0.000 0.000) 0.312 ======================= Grid point 2 (3/70) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 9.196 0.000 0.000) 9.196 0.437 ( 9.208 0.000 0.000) 9.208 0.651 ( 0.242 0.000 0.000) 0.242 0.696 ( 5.550 0.000 0.000) 5.550 0.872 ( 9.567 0.000 0.000) 9.567 0.962 ( 6.763 0.000 0.000) 6.763 1.943 ( -9.005 0.000 0.000) 9.005 1.966 ( -13.417 0.000 0.000) 13.417 2.320 ( -0.150 0.000 0.000) 0.150 2.383 ( -1.943 0.000 0.000) 1.943 2.786 ( 3.603 0.000 0.000) 3.603 2.910 ( -0.265 0.000 0.000) 0.265 3.367 ( 10.549 0.000 0.000) 10.549 3.422 ( 8.422 0.000 0.000) 8.422 4.030 ( -3.166 0.000 0.000) 3.166 4.304 ( -9.849 0.000 0.000) 9.849 5.252 ( 0.147 0.000 0.000) 0.147 5.252 ( 0.147 0.000 0.000) 0.147 5.791 ( 0.098 0.000 0.000) 0.098 5.810 ( -0.519 0.000 0.000) 0.519 6.641 ( 0.406 0.000 0.000) 0.406 6.648 ( 0.187 0.000 0.000) 0.187 6.687 ( 0.651 0.000 0.000) 0.651 6.728 ( -0.578 0.000 0.000) 0.578 ======================= Grid point 3 (4/70) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 6.064 0.000 0.000) 6.064 0.581 ( 6.354 0.000 0.000) 6.354 0.632 ( -2.488 0.000 0.000) 2.488 0.678 ( -3.926 0.000 0.000) 3.926 1.084 ( 7.789 0.000 0.000) 7.789 1.092 ( 5.604 0.000 0.000) 5.604 1.765 ( -6.212 0.000 0.000) 6.212 1.782 ( -6.904 0.000 0.000) 6.904 2.325 ( 0.754 0.000 0.000) 0.754 2.348 ( -1.704 0.000 0.000) 1.704 2.845 ( 2.752 0.000 0.000) 2.752 2.888 ( -1.839 0.000 0.000) 1.839 3.547 ( 6.643 0.000 0.000) 6.643 3.557 ( 4.866 0.000 0.000) 4.866 3.996 ( 1.018 0.000 0.000) 1.018 4.108 ( -9.972 0.000 0.000) 9.972 5.254 ( 0.065 0.000 0.000) 0.065 5.254 ( 0.065 0.000 0.000) 0.065 5.794 ( 0.264 0.000 0.000) 0.264 5.801 ( -0.451 0.000 0.000) 0.451 6.647 ( 0.263 0.000 0.000) 0.263 6.650 ( -0.001 0.000 0.000) 0.001 6.701 ( 0.782 0.000 0.000) 0.782 6.715 ( -0.750 0.000 0.000) 0.750 ======================= Grid point 8 (5/70) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 7.526 7.526 0.000) 10.643 0.305 ( 7.729 7.729 0.000) 10.931 0.567 ( 11.855 11.855 0.000) 16.765 0.648 ( 1.114 1.114 0.000) 1.576 0.839 ( 0.415 0.415 0.000) 0.587 0.889 ( 3.432 3.432 0.000) 4.853 2.024 ( -6.592 -6.592 0.000) 9.323 2.051 ( -11.341 -11.341 0.000) 16.038 2.321 ( -0.428 -0.428 0.000) 0.605 2.403 ( -1.238 -1.238 0.000) 1.750 2.869 ( 7.218 7.218 0.000) 10.208 2.935 ( 4.398 4.398 0.000) 6.220 3.229 ( 3.849 3.849 0.000) 5.443 3.280 ( 3.432 3.432 0.000) 4.853 4.063 ( -2.137 -2.137 0.000) 3.022 4.416 ( -4.563 -4.563 0.000) 6.453 5.250 ( 0.096 0.096 0.000) 0.136 5.251 ( 0.129 0.129 0.000) 0.183 5.790 ( 0.060 0.060 0.000) 0.084 5.816 ( -0.269 -0.269 0.000) 0.380 6.635 ( 0.236 0.236 0.000) 0.333 6.646 ( 0.194 0.194 0.000) 0.274 6.680 ( 0.319 0.319 0.000) 0.451 6.733 ( -0.295 -0.295 0.000) 0.417 ======================= Grid point 9 (6/70) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 9.400 2.715 0.000) 9.785 0.457 ( 7.914 4.671 0.000) 9.190 0.666 ( 0.482 1.457 0.000) 1.534 0.727 ( 2.384 2.831 0.000) 3.702 0.883 ( 6.907 0.270 0.000) 6.912 1.005 ( 8.295 4.982 0.000) 9.676 1.828 ( -11.869 -11.822 0.000) 16.752 1.875 ( -9.079 -6.601 0.000) 11.225 2.314 ( -0.246 -0.578 0.000) 0.628 2.372 ( -1.887 -1.155 0.000) 2.212 2.939 ( 2.318 12.930 0.000) 13.136 3.002 ( 1.757 8.751 0.000) 8.926 3.371 ( 10.100 -0.387 0.000) 10.107 3.407 ( 8.973 0.613 0.000) 8.994 4.008 ( -3.358 -2.390 0.000) 4.122 4.282 ( -9.325 -2.805 0.000) 9.738 5.252 ( 0.146 0.080 0.000) 0.167 5.253 ( 0.134 0.121 0.000) 0.181 5.792 ( 0.143 0.148 0.000) 0.205 5.809 ( -0.413 -0.069 0.000) 0.419 6.642 ( 0.396 0.142 0.000) 0.421 6.650 ( 0.158 0.191 0.000) 0.248 6.689 ( 0.568 0.185 0.000) 0.598 6.725 ( -0.538 -0.239 0.000) 0.589 ======================= Grid point 10 (7/70) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 5.400 3.057 0.000) 6.205 0.601 ( 6.415 2.218 0.000) 6.788 0.653 ( -2.082 2.078 0.000) 2.942 0.696 ( -3.867 2.032 0.000) 4.369 1.054 ( 8.998 -1.638 0.000) 9.146 1.132 ( 2.531 2.736 0.000) 3.727 1.657 ( -4.182 -9.888 0.000) 10.736 1.708 ( -7.813 -6.988 0.000) 10.482 2.317 ( 0.642 -0.793 0.000) 1.020 2.338 ( -1.612 -1.004 0.000) 1.899 2.979 ( 1.948 12.568 0.000) 12.718 3.007 ( -0.862 11.405 0.000) 11.438 3.541 ( 6.574 -0.945 0.000) 6.642 3.561 ( 5.328 1.131 0.000) 5.446 3.972 ( 1.223 -2.665 0.000) 2.932 4.091 ( -10.100 -2.083 0.000) 10.313 5.254 ( 0.086 0.082 0.000) 0.119 5.255 ( 0.038 0.100 0.000) 0.108 5.796 ( 0.260 0.190 0.000) 0.322 5.802 ( -0.379 0.114 0.000) 0.396 6.648 ( 0.282 0.123 0.000) 0.307 6.651 ( -0.036 0.150 0.000) 0.154 6.701 ( 0.697 0.017 0.000) 0.697 6.714 ( -0.684 -0.133 0.000) 0.697 ======================= Grid point 16 (8/70) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 6.552 6.552 0.000) 9.267 0.559 ( 5.687 5.687 0.000) 8.042 0.694 ( 1.179 1.179 0.000) 1.667 0.779 ( 1.328 1.328 0.000) 1.878 0.897 ( 3.184 3.184 0.000) 4.503 1.126 ( 7.001 7.001 0.000) 9.900 1.597 ( -11.937 -11.937 0.000) 16.882 1.726 ( -8.849 -8.849 0.000) 12.514 2.302 ( -0.527 -0.527 0.000) 0.746 2.344 ( -1.704 -1.704 0.000) 2.410 3.153 ( 7.925 7.925 0.000) 11.207 3.179 ( 8.421 8.421 0.000) 11.910 3.388 ( 4.143 4.143 0.000) 5.859 3.478 ( 6.636 6.636 0.000) 9.384 3.944 ( -4.228 -4.228 0.000) 5.980 4.187 ( -7.388 -7.388 0.000) 10.448 5.254 ( 0.133 0.133 0.000) 0.188 5.256 ( 0.118 0.118 0.000) 0.167 5.796 ( 0.236 0.236 0.000) 0.334 5.807 ( -0.139 -0.139 0.000) 0.197 6.646 ( 0.306 0.306 0.000) 0.432 6.653 ( 0.139 0.139 0.000) 0.196 6.694 ( 0.349 0.349 0.000) 0.494 6.719 ( -0.416 -0.416 0.000) 0.589 ======================= Grid point 17 (9/70) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 3.895 3.787 0.000) 5.432 0.664 ( 5.563 4.318 0.000) 7.042 0.698 ( -1.017 2.293 0.000) 2.509 0.750 ( -3.551 3.340 0.000) 4.874 1.032 ( 9.926 -0.154 0.000) 9.927 1.192 ( -3.580 3.731 0.000) 5.170 1.451 ( -0.162 -11.293 0.000) 11.294 1.559 ( -8.605 -8.322 0.000) 11.971 2.299 ( 0.303 -0.945 0.000) 0.993 2.315 ( -1.323 -1.378 0.000) 1.910 3.242 ( 2.437 13.770 0.000) 13.983 3.258 ( 0.881 14.526 0.000) 14.553 3.526 ( 8.364 -0.575 0.000) 8.383 3.601 ( 2.917 3.354 0.000) 4.445 3.892 ( 1.255 -6.000 0.000) 6.130 4.020 ( -9.735 -5.698 0.000) 11.280 5.256 ( 0.085 0.117 0.000) 0.145 5.257 ( 0.026 0.111 0.000) 0.114 5.800 ( 0.237 0.269 0.000) 0.358 5.804 ( -0.191 0.137 0.000) 0.235 6.651 ( 0.245 0.206 0.000) 0.320 6.654 ( -0.043 0.149 0.000) 0.155 6.701 ( 0.464 0.064 0.000) 0.468 6.711 ( -0.493 -0.209 0.000) 0.536 ======================= Grid point 24 (10/70) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 2.160 2.160 0.000) 3.055 0.726 ( 0.462 0.462 0.000) 0.653 0.744 ( 3.800 3.800 0.000) 5.373 0.787 ( -0.233 -0.233 0.000) 0.330 1.079 ( 5.784 5.784 0.000) 8.180 1.224 ( -6.885 -6.885 0.000) 9.737 1.302 ( 2.292 2.292 0.000) 3.241 1.412 ( -7.314 -7.314 0.000) 10.343 2.287 ( -0.233 -0.233 0.000) 0.329 2.293 ( -0.834 -0.834 0.000) 1.179 3.440 ( 6.778 6.778 0.000) 9.585 3.504 ( 1.759 1.759 0.000) 2.488 3.528 ( 9.712 9.712 0.000) 13.734 3.693 ( 3.658 3.658 0.000) 5.173 3.757 ( -5.334 -5.334 0.000) 7.543 3.881 ( -8.855 -8.855 0.000) 12.523 5.258 ( 0.064 0.064 0.000) 0.090 5.259 ( 0.037 0.037 0.000) 0.053 5.805 ( 0.169 0.169 0.000) 0.239 5.806 ( 0.022 0.022 0.000) 0.031 6.655 ( 0.137 0.137 0.000) 0.194 6.656 ( 0.024 0.024 0.000) 0.034 6.703 ( 0.139 0.139 0.000) 0.196 6.707 ( -0.203 -0.203 0.000) 0.287 ======================= Grid point 49 (11/70) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.254 ( 0.000 0.000 13.222) 13.222 0.254 ( 0.000 0.000 13.222) 13.222 0.790 ( -0.000 -0.000 37.549) 37.549 0.858 ( 0.000 0.000 2.903) 2.903 0.858 ( 0.000 0.000 2.903) 2.903 1.012 ( 0.000 0.000 29.407) 29.407 2.098 ( 0.000 0.000 -2.688) 2.688 2.393 ( 0.000 0.000 5.185) 5.185 2.521 ( 0.000 0.000 15.247) 15.247 2.663 ( 0.000 0.000 -0.763) 0.763 2.663 ( -0.000 -0.000 -0.763) 0.763 2.685 ( -0.000 -0.000 8.788) 8.788 3.112 ( -0.000 0.000 -3.151) 3.151 3.112 ( 0.000 0.000 -3.151) 3.151 4.047 ( 0.000 0.000 -5.356) 5.356 4.047 ( 0.000 0.000 -5.356) 5.356 5.332 ( 0.000 0.000 7.231) 7.231 5.332 ( 0.000 0.000 7.231) 7.231 5.798 ( 0.000 0.000 0.734) 0.734 5.822 ( 0.000 0.000 -0.070) 0.070 6.583 ( 0.000 0.000 -4.218) 4.218 6.583 ( 0.000 -0.000 -4.218) 4.218 6.683 ( 0.000 0.000 0.576) 0.576 7.189 ( 0.000 0.000 -4.581) 4.581 ======================= Grid point 50 (12/70) ======================= q-point: ( 0.14 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.346 ( 8.090 0.000 9.646) 12.589 0.419 ( 13.529 0.000 7.748) 15.590 0.796 ( -0.237 0.000 19.997) 19.999 0.880 ( 2.459 0.000 2.403) 3.438 0.892 ( 4.243 0.000 17.214) 17.729 1.015 ( 0.205 0.000 28.713) 28.713 2.048 ( -5.045 0.000 -2.122) 5.473 2.227 ( -12.848 0.000 3.766) 13.389 2.502 ( -1.436 0.000 13.990) 14.064 2.625 ( -3.153 0.000 11.485) 11.910 2.707 ( 3.748 0.000 -0.105) 3.749 2.817 ( 7.448 0.000 -2.113) 7.741 3.161 ( 5.808 0.000 -4.535) 7.369 3.167 ( 5.788 0.000 -3.297) 6.661 4.027 ( -2.048 0.000 -5.292) 5.675 4.071 ( 1.387 0.000 -10.318) 10.410 5.333 ( 0.100 0.000 7.188) 7.188 5.340 ( 0.614 0.000 7.032) 7.059 5.798 ( -0.054 0.000 0.679) 0.681 5.819 ( -0.310 0.000 -0.024) 0.311 6.585 ( 0.232 0.000 -4.287) 4.294 6.585 ( 0.234 0.000 -4.284) 4.290 6.688 ( 0.604 0.000 0.701) 0.925 7.087 ( -8.975 0.000 2.493) 9.315 ======================= Grid point 51 (13/70) ======================= q-point: ( 0.29 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 7.839 0.000 6.720) 10.325 0.667 ( 11.852 0.000 7.925) 14.257 0.773 ( -1.830 0.000 9.085) 9.268 0.955 ( 5.588 0.000 1.918) 5.908 1.007 ( 7.138 0.000 19.006) 20.302 1.012 ( -0.842 0.000 26.129) 26.142 1.928 ( -7.267 0.000 -0.304) 7.274 1.983 ( -12.516 0.000 3.438) 12.980 2.481 ( -0.683 0.000 13.262) 13.280 2.561 ( -3.326 0.000 12.929) 13.350 2.777 ( 3.511 0.000 -0.283) 3.523 2.888 ( 0.849 0.000 -1.311) 1.562 3.313 ( 9.110 0.000 -4.410) 10.121 3.315 ( 9.337 0.000 -6.417) 11.330 3.976 ( -3.218 0.000 -5.205) 6.120 4.059 ( -3.002 0.000 -12.639) 12.990 5.336 ( 0.214 0.000 7.131) 7.134 5.348 ( 0.181 0.000 7.103) 7.105 5.797 ( -0.006 0.000 0.544) 0.544 5.811 ( -0.444 0.000 0.090) 0.453 6.590 ( 0.298 0.000 -4.447) 4.457 6.590 ( 0.306 0.000 -4.417) 4.427 6.706 ( 1.388 0.000 1.221) 1.849 6.923 ( -7.671 0.000 6.549) 10.086 ======================= Grid point 52 (14/70) ======================= q-point: ( 0.43 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 5.528 0.000 5.356) 7.697 0.711 ( -3.627 0.000 4.570) 5.834 0.863 ( 7.807 0.000 18.201) 19.805 0.970 ( -3.755 0.000 24.361) 24.648 1.073 ( 5.704 0.000 0.300) 5.712 1.112 ( 2.522 0.000 7.129) 7.562 1.802 ( -5.453 0.000 4.663) 7.175 1.805 ( -4.847 0.000 3.027) 5.715 2.480 ( 0.702 0.000 12.985) 13.004 2.508 ( -2.268 0.000 12.951) 13.148 2.835 ( 2.728 0.000 -0.506) 2.774 2.877 ( -1.643 0.000 -0.731) 1.799 3.461 ( 5.047 0.000 -6.884) 8.536 3.462 ( 5.194 0.000 -6.442) 8.275 3.930 ( -0.665 0.000 -5.878) 5.915 3.976 ( -4.864 0.000 -9.357) 10.546 5.341 ( 0.311 0.000 7.174) 7.181 5.347 ( -0.251 0.000 7.244) 7.249 5.798 ( 0.162 0.000 0.384) 0.416 5.803 ( -0.362 0.000 0.231) 0.429 6.595 ( 0.146 0.000 -4.552) 4.554 6.595 ( 0.131 0.000 -4.535) 4.537 6.743 ( 2.632 0.000 2.502) 3.631 6.809 ( -4.671 0.000 4.745) 6.658 ======================= Grid point 57 (15/70) ======================= q-point: ( 0.14 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.374 ( 5.464 5.464 8.892) 11.780 0.543 ( 9.376 9.376 7.076) 15.030 0.809 ( 0.640 0.640 16.434) 16.459 0.864 ( 0.528 0.528 3.067) 3.156 0.957 ( 5.235 5.235 16.563) 18.143 1.020 ( 0.407 0.407 28.074) 28.080 1.994 ( -5.428 -5.428 -1.586) 7.838 2.093 ( -11.447 -11.447 4.187) 16.721 2.492 ( -1.105 -1.105 14.100) 14.186 2.583 ( -2.229 -2.229 11.815) 12.228 2.835 ( 5.656 5.656 -4.622) 9.238 2.871 ( 7.120 7.120 0.560) 10.085 3.192 ( 3.941 3.941 -5.377) 7.745 3.204 ( 4.266 4.266 -2.123) 6.395 4.009 ( -2.035 -2.035 -5.156) 5.904 4.078 ( 0.040 0.040 -12.751) 12.751 5.333 ( 0.064 0.064 7.052) 7.053 5.346 ( 0.441 0.441 7.078) 7.106 5.798 ( -0.022 -0.022 0.615) 0.615 5.816 ( -0.255 -0.255 -0.002) 0.361 6.586 ( 0.190 0.190 -4.297) 4.305 6.588 ( 0.245 0.245 -4.392) 4.406 6.693 ( 0.518 0.518 0.807) 1.090 7.017 ( -6.429 -6.429 5.317) 10.533 ======================= Grid point 58 (16/70) ======================= q-point: ( 0.29 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 7.990 2.291 6.316) 10.439 0.715 ( 7.906 3.957 6.932) 11.234 0.798 ( -0.627 2.880 11.212) 11.593 0.926 ( 5.772 -1.563 4.807) 7.673 1.020 ( -0.543 0.896 26.907) 26.928 1.072 ( 6.200 5.187 12.857) 15.187 1.857 ( -9.940 -8.809 1.665) 13.385 1.878 ( -9.303 -7.652 2.840) 12.376 2.472 ( -0.747 -0.894 13.427) 13.477 2.537 ( -2.602 -1.870 12.705) 13.103 2.906 ( 3.170 11.055 -2.790) 11.834 2.978 ( 2.654 8.530 -1.116) 9.003 3.319 ( 8.903 1.158 -6.192) 10.906 3.329 ( 8.429 1.407 -3.315) 9.166 3.956 ( -3.411 -2.206 -5.024) 6.461 4.047 ( -3.630 -1.530 -13.218) 13.793 5.336 ( 0.213 0.016 6.984) 6.987 5.351 ( 0.037 0.182 7.231) 7.233 5.798 ( 0.025 0.042 0.459) 0.461 5.810 ( -0.367 -0.123 0.058) 0.392 6.591 ( 0.288 0.145 -4.418) 4.429 6.593 ( 0.273 0.215 -4.527) 4.541 6.709 ( 1.210 0.261 1.260) 1.766 6.892 ( -6.133 -2.977 6.426) 9.369 ======================= Grid point 59 (17/70) ======================= q-point: ( 0.43 0.14 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 5.550 1.789 4.819) 7.565 0.725 ( -3.433 1.475 3.866) 5.376 0.892 ( 6.815 2.920 18.997) 20.393 0.987 ( -3.315 1.661 24.160) 24.443 1.058 ( 7.449 -0.810 2.813) 8.004 1.144 ( -0.130 2.727 4.993) 5.690 1.704 ( -3.768 -9.035 5.094) 11.035 1.737 ( -5.952 -6.712 3.471) 9.619 2.469 ( 0.529 -1.043 12.984) 13.036 2.493 ( -1.951 -1.368 12.810) 13.030 2.958 ( 2.315 11.557 -1.756) 11.916 2.989 ( -0.852 10.784 -1.384) 10.906 3.466 ( 5.456 0.560 -5.929) 8.077 3.473 ( 5.086 1.219 -6.463) 8.314 3.906 ( -0.773 -2.637 -5.797) 6.416 3.955 ( -5.229 -2.273 -9.682) 11.236 5.341 ( 0.332 0.006 7.085) 7.093 5.347 ( -0.314 0.045 7.260) 7.266 5.799 ( 0.156 0.069 0.288) 0.334 5.803 ( -0.307 0.009 0.152) 0.342 6.596 ( 0.169 0.132 -4.549) 4.554 6.597 ( 0.087 0.162 -4.593) 4.597 6.741 ( 2.299 -0.215 2.393) 3.326 6.798 ( -3.986 -1.116 4.417) 6.053 ======================= Grid point 65 (18/70) ======================= q-point: ( 0.29 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 5.557 5.557 4.917) 9.270 0.776 ( 1.735 1.735 2.461) 3.475 0.875 ( 4.357 4.357 18.684) 19.674 0.930 ( 3.565 3.565 3.592) 6.191 1.035 ( 0.382 0.382 26.361) 26.367 1.175 ( 5.122 5.122 8.350) 11.054 1.648 ( -11.331 -11.331 4.786) 16.724 1.737 ( -8.090 -8.090 1.699) 11.567 2.454 ( -0.843 -0.843 13.115) 13.169 2.499 ( -2.132 -2.132 12.712) 13.065 3.104 ( 8.652 8.652 -5.823) 13.551 3.146 ( 7.592 7.592 -0.426) 10.745 3.374 ( 4.272 4.272 -1.216) 6.162 3.382 ( 5.799 5.799 -7.835) 11.342 3.895 ( -4.081 -4.081 -4.646) 7.410 3.992 ( -4.485 -4.485 -12.753) 14.243 5.337 ( 0.147 0.147 6.863) 6.866 5.352 ( -0.108 -0.108 7.331) 7.333 5.799 ( 0.087 0.087 0.257) 0.285 5.807 ( -0.180 -0.180 -0.006) 0.255 6.595 ( 0.240 0.240 -4.497) 4.510 6.597 ( 0.218 0.218 -4.629) 4.639 6.717 ( 0.705 0.705 1.495) 1.797 6.829 ( -3.418 -3.418 5.341) 7.204 ======================= Grid point 66 (19/70) ======================= q-point: ( 0.43 0.29 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 4.625 3.422 3.375) 6.670 0.762 ( -2.689 2.163 2.125) 4.052 0.960 ( 4.601 4.033 21.394) 22.252 1.023 ( -1.814 1.924 23.811) 23.957 1.060 ( 8.886 1.496 4.914) 10.264 1.207 ( -3.989 4.065 3.603) 6.739 1.508 ( -1.026 -11.223 5.828) 12.687 1.588 ( -7.282 -8.598 3.339) 11.752 2.447 ( 0.207 -1.178 12.788) 12.843 2.464 ( -1.517 -1.647 12.664) 12.860 3.207 ( 2.865 14.048 -3.938) 14.868 3.224 ( 1.157 13.112 -2.289) 13.360 3.480 ( 5.852 0.838 -3.720) 6.985 3.506 ( 4.519 2.309 -7.610) 9.147 3.830 ( -1.343 -5.545 -5.312) 7.796 3.887 ( -6.051 -5.132 -9.830) 12.633 5.341 ( 0.277 0.029 6.952) 6.957 5.347 ( -0.318 -0.085 7.193) 7.201 5.801 ( 0.134 0.104 0.062) 0.181 5.804 ( -0.172 0.010 -0.027) 0.174 6.599 ( 0.155 0.191 -4.607) 4.614 6.600 ( 0.052 0.180 -4.663) 4.667 6.737 ( 1.455 -0.115 2.205) 2.645 6.773 ( -2.489 -1.390 3.590) 4.584 ======================= Grid point 73 (20/70) ======================= q-point: ( 0.43 0.43 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 2.807 2.807 1.668) 4.305 0.785 ( -0.191 -0.191 0.816) 0.860 1.024 ( 2.438 2.438 24.148) 24.393 1.046 ( 0.152 0.152 25.257) 25.258 1.136 ( 6.925 6.925 4.951) 10.974 1.298 ( 1.493 1.493 0.555) 2.184 1.305 ( -5.875 -5.875 7.839) 11.423 1.431 ( -7.958 -7.958 2.769) 11.590 2.432 ( -0.323 -0.323 12.576) 12.584 2.438 ( -0.954 -0.954 12.534) 12.606 3.423 ( 6.775 6.775 -1.473) 9.694 3.447 ( 9.163 9.163 -7.268) 14.857 3.492 ( 1.758 1.758 -1.150) 2.739 3.563 ( 2.994 2.994 -10.715) 11.522 3.711 ( -5.419 -5.419 -4.100) 8.691 3.766 ( -7.372 -7.372 -8.815) 13.652 5.342 ( 0.089 0.089 6.913) 6.914 5.345 ( -0.152 -0.152 7.027) 7.030 5.803 ( 0.081 0.081 -0.136) 0.178 5.804 ( -0.024 -0.024 -0.166) 0.170 6.602 ( 0.107 0.107 -4.676) 4.678 6.602 ( 0.060 0.060 -4.700) 4.700 6.739 ( 0.342 0.342 2.241) 2.293 6.751 ( -0.965 -0.965 2.726) 3.048 ======================= Grid point 98 (21/70) ======================= q-point: ( 0.00 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 -0.000 15.257) 15.257 0.552 ( 0.000 0.000 15.257) 15.257 0.984 ( 0.000 0.000 9.437) 9.437 0.984 ( 0.000 0.000 9.437) 9.437 1.546 ( 0.000 0.000 34.833) 34.833 1.655 ( 0.000 0.000 30.633) 30.633 2.075 ( -0.000 -0.000 0.698) 0.698 2.548 ( 0.000 0.000 9.546) 9.546 2.645 ( 0.000 0.000 -0.868) 0.868 2.645 ( 0.000 0.000 -0.868) 0.868 2.896 ( 0.000 0.000 19.820) 19.820 2.928 ( 0.000 0.000 13.830) 13.830 3.033 ( -0.000 0.000 -4.054) 4.054 3.033 ( 0.000 0.000 -4.054) 4.054 3.883 ( 0.000 0.000 -10.402) 10.402 3.883 ( 0.000 0.000 -10.402) 10.402 5.482 ( 0.000 0.000 5.131) 5.131 5.482 ( -0.000 -0.000 5.131) 5.131 5.812 ( 0.000 0.000 0.396) 0.396 5.817 ( 0.000 0.000 -0.387) 0.387 6.492 ( 0.000 0.000 -3.079) 3.079 6.492 ( 0.000 0.000 -3.079) 3.079 6.683 ( 0.000 0.000 -0.789) 0.789 7.062 ( 0.000 0.000 -7.217) 7.217 ======================= Grid point 99 (22/70) ======================= q-point: ( 0.14 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 4.976 0.000 14.249) 15.093 0.632 ( 7.881 0.000 12.401) 14.694 0.973 ( -1.151 0.000 9.725) 9.793 0.991 ( 0.850 0.000 8.701) 8.742 1.558 ( 1.095 0.000 33.241) 33.259 1.647 ( -1.009 0.000 30.124) 30.141 2.038 ( -3.504 0.000 1.512) 3.816 2.348 ( -12.998 0.000 7.340) 14.927 2.656 ( 0.999 0.000 -0.363) 1.063 2.778 ( 5.027 0.000 1.672) 5.298 2.893 ( -0.092 0.000 17.524) 17.524 2.919 ( -0.270 0.000 12.941) 12.943 3.083 ( 5.566 0.000 -2.980) 6.314 3.092 ( 5.854 0.000 -2.784) 6.482 3.865 ( -1.812 0.000 -10.224) 10.383 3.869 ( -1.514 0.000 -10.746) 10.852 5.481 ( -0.080 0.000 5.017) 5.018 5.484 ( 0.152 0.000 4.868) 4.870 5.811 ( -0.141 0.000 0.385) 0.410 5.816 ( -0.166 0.000 -0.301) 0.343 6.493 ( 0.080 0.000 -3.162) 3.163 6.493 ( 0.088 0.000 -3.153) 3.154 6.689 ( 0.700 0.000 -0.858) 1.107 7.024 ( -3.841 0.000 -6.012) 7.135 ======================= Grid point 100 (23/70) ======================= q-point: ( 0.29 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 6.282 0.000 13.027) 14.463 0.811 ( 10.145 0.000 8.232) 13.065 0.946 ( -1.454 0.000 9.846) 9.953 1.023 ( 2.620 0.000 6.164) 6.698 1.568 ( -0.635 0.000 28.824) 28.831 1.605 ( -3.681 0.000 27.352) 27.598 1.972 ( -2.773 0.000 5.649) 6.293 2.123 ( -10.265 0.000 9.991) 14.324 2.679 ( 1.422 0.000 1.366) 1.972 2.794 ( -1.838 0.000 4.583) 4.938 2.897 ( 0.474 0.000 14.514) 14.522 2.926 ( 0.383 0.000 9.284) 9.292 3.224 ( 8.359 0.000 -2.528) 8.733 3.226 ( 7.762 0.000 -2.839) 8.265 3.818 ( -3.084 0.000 -9.842) 10.314 3.826 ( -3.017 0.000 -11.129) 11.530 5.480 ( -0.007 0.000 4.742) 4.742 5.486 ( 0.038 0.000 4.430) 4.430 5.808 ( -0.146 0.000 0.350) 0.379 5.812 ( -0.239 0.000 -0.096) 0.257 6.495 ( 0.110 0.000 -3.352) 3.354 6.495 ( 0.109 0.000 -3.327) 3.329 6.711 ( 1.740 0.000 -1.034) 2.024 6.933 ( -5.494 0.000 -3.714) 6.632 ======================= Grid point 101 (24/70) ======================= q-point: ( 0.43 0.00 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 4.463 0.000 12.621) 13.387 0.881 ( -2.424 0.000 11.929) 12.173 1.013 ( 7.218 0.000 3.069) 7.843 1.071 ( 1.193 0.000 2.476) 2.748 1.528 ( -3.198 0.000 24.288) 24.497 1.529 ( -2.667 0.000 24.313) 24.459 1.949 ( 0.270 0.000 11.881) 11.884 1.987 ( -4.282 0.000 13.495) 14.158 2.709 ( 1.877 0.000 3.745) 4.189 2.750 ( -2.446 0.000 5.278) 5.817 2.909 ( 0.818 0.000 11.484) 11.513 2.923 ( -0.561 0.000 9.184) 9.201 3.349 ( 4.310 0.000 -3.541) 5.578 3.351 ( 4.163 0.000 -3.190) 5.245 3.765 ( -1.979 0.000 -9.870) 10.066 3.769 ( -2.381 0.000 -10.728) 10.989 5.481 ( 0.150 0.000 4.445) 4.448 5.485 ( -0.157 0.000 4.282) 4.285 5.806 ( -0.006 0.000 0.268) 0.268 5.808 ( -0.166 0.000 0.117) 0.203 6.497 ( 0.055 0.000 -3.500) 3.501 6.497 ( 0.046 0.000 -3.485) 3.485 6.757 ( 3.266 0.000 -1.343) 3.532 6.834 ( -4.886 0.000 -2.077) 5.310 ======================= Grid point 106 (25/70) ======================= q-point: ( 0.14 0.14 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 3.352 3.352 13.883) 14.670 0.722 ( 7.349 7.349 10.736) 14.942 0.973 ( -0.393 -0.393 8.559) 8.577 0.991 ( 0.525 0.525 9.272) 9.302 1.572 ( 1.212 1.212 31.991) 32.037 1.645 ( -0.476 -0.476 29.961) 29.968 1.994 ( -4.187 -4.187 1.988) 6.247 2.218 ( -10.761 -10.761 7.559) 16.993 2.718 ( 3.376 3.376 -0.462) 4.796 2.776 ( 0.312 0.312 7.892) 7.904 2.907 ( -0.474 -0.474 12.263) 12.281 2.957 ( 4.644 4.644 11.782) 13.489 3.088 ( 2.713 2.713 -4.117) 5.628 3.155 ( 5.140 5.140 -2.122) 7.572 3.851 ( -1.702 -1.702 -9.979) 10.266 3.851 ( -1.728 -1.728 -10.987) 11.255 5.478 ( -0.174 -0.174 4.861) 4.868 5.487 ( 0.192 0.192 4.695) 4.703 5.809 ( -0.131 -0.131 0.364) 0.409 5.814 ( -0.158 -0.158 -0.230) 0.321 6.494 ( 0.079 0.079 -3.255) 3.257 6.494 ( 0.077 0.077 -3.213) 3.215 6.695 ( 0.607 0.607 -0.911) 1.252 6.991 ( -3.375 -3.375 -5.057) 6.954 ======================= Grid point 107 (26/70) ======================= q-point: ( 0.29 0.14 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 6.094 1.148 12.453) 13.911 0.864 ( 6.099 3.633 9.710) 12.028 0.964 ( 0.824 2.702 7.597) 8.105 1.026 ( 3.307 0.534 6.735) 7.522 1.584 ( -0.636 1.579 28.343) 28.395 1.615 ( -3.048 0.896 27.745) 27.926 1.912 ( -3.619 -5.949 5.665) 8.976 2.020 ( -9.193 -9.254 9.853) 16.347 2.738 ( -0.053 3.797 5.675) 6.828 2.784 ( -0.559 -0.735 8.348) 8.399 2.916 ( 1.794 2.619 8.335) 8.920 3.003 ( 0.401 7.776 5.759) 9.685 3.207 ( 8.605 -0.421 -3.385) 9.256 3.270 ( 6.676 3.202 -2.155) 7.711 3.802 ( -3.238 -1.756 -10.055) 10.708 3.807 ( -3.076 -1.980 -10.544) 11.161 5.476 ( 0.027 -0.242 4.578) 4.584 5.489 ( -0.069 0.134 4.356) 4.359 5.807 ( -0.136 -0.112 0.311) 0.357 5.810 ( -0.228 -0.139 -0.070) 0.276 6.496 ( 0.099 0.064 -3.405) 3.407 6.496 ( 0.102 0.059 -3.417) 3.419 6.714 ( 1.534 0.314 -1.047) 1.884 6.911 ( -4.854 -2.283 -3.215) 6.254 ======================= Grid point 108 (27/70) ======================= q-point: ( 0.43 0.14 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.816 ( 4.392 0.252 11.775) 12.570 0.879 ( -2.343 -0.181 11.137) 11.382 1.054 ( 5.835 3.977 4.020) 8.125 1.093 ( 2.207 2.445 2.945) 4.418 1.537 ( -2.817 1.169 24.077) 24.269 1.547 ( -3.339 1.576 24.221) 24.501 1.878 ( -0.169 -6.990 12.497) 14.320 1.904 ( -3.311 -7.763 13.503) 15.924 2.741 ( 0.528 1.620 8.574) 8.742 2.760 ( -1.452 0.352 9.219) 9.339 2.958 ( 2.263 5.904 5.074) 8.106 2.992 ( -1.295 7.393 4.300) 8.650 3.349 ( 5.451 0.447 -3.839) 6.682 3.372 ( 3.085 1.732 -3.172) 4.751 3.745 ( -2.160 -2.156 -9.841) 10.303 3.749 ( -2.475 -2.152 -9.985) 10.510 5.479 ( 0.265 -0.185 4.325) 4.337 5.485 ( -0.307 -0.033 4.219) 4.230 5.805 ( -0.006 -0.104 0.225) 0.248 5.807 ( -0.156 -0.117 0.097) 0.218 6.497 ( 0.045 0.048 -3.573) 3.574 6.497 ( 0.047 0.046 -3.544) 3.544 6.755 ( 2.902 -0.239 -1.290) 3.184 6.823 ( -4.336 -1.124 -1.886) 4.860 ======================= Grid point 114 (28/70) ======================= q-point: ( 0.29 0.29 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 3.665 3.665 11.352) 12.479 0.895 ( -0.028 -0.028 9.930) 9.930 1.053 ( 3.400 3.400 8.067) 9.392 1.065 ( 6.601 6.601 4.211) 10.241 1.613 ( 0.686 0.686 27.360) 27.377 1.626 ( -0.467 -0.467 28.549) 28.557 1.777 ( -7.298 -7.298 7.209) 12.589 1.843 ( -8.456 -8.456 9.292) 15.144 2.754 ( -0.824 -0.824 12.931) 12.983 2.775 ( -0.898 -0.898 10.880) 10.954 3.011 ( 6.393 6.393 -0.808) 9.078 3.165 ( 6.014 6.014 3.701) 9.275 3.216 ( 3.776 3.776 -7.129) 8.907 3.342 ( 4.366 4.366 -1.731) 6.413 3.751 ( -3.639 -3.639 -10.761) 11.928 3.756 ( -3.392 -3.392 -8.608) 9.854 5.474 ( -0.024 -0.024 4.328) 4.328 5.488 ( -0.186 -0.186 4.148) 4.156 5.804 ( -0.120 -0.120 0.223) 0.281 5.807 ( -0.194 -0.194 -0.015) 0.275 6.497 ( 0.077 0.077 -3.536) 3.538 6.497 ( 0.078 0.078 -3.612) 3.614 6.725 ( 0.925 0.925 -1.083) 1.698 6.856 ( -3.303 -3.303 -2.228) 5.176 ======================= Grid point 115 (29/70) ======================= q-point: ( 0.43 0.29 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 3.099 1.215 10.164) 10.695 0.877 ( -1.810 -0.110 9.434) 9.607 1.138 ( 5.086 4.942 5.607) 9.040 1.173 ( 2.898 5.924 3.175) 7.319 1.565 ( -3.451 1.451 22.473) 22.782 1.581 ( -3.793 1.773 23.816) 24.181 1.717 ( 0.346 -9.250 15.958) 18.449 1.741 ( -2.478 -9.058 13.543) 16.480 2.743 ( -0.116 -0.802 13.192) 13.217 2.753 ( -1.083 -1.026 12.763) 12.850 3.115 ( 4.376 9.612 -3.131) 11.016 3.171 ( -1.749 10.707 -2.340) 11.098 3.361 ( 7.012 0.609 -4.452) 8.328 3.412 ( 1.803 2.441 -2.806) 4.133 3.683 ( -2.685 -4.472 -9.442) 10.787 3.690 ( -3.026 -4.133 -8.049) 9.541 5.476 ( 0.271 -0.135 4.125) 4.136 5.483 ( -0.392 -0.215 4.055) 4.080 5.803 ( -0.015 -0.122 0.129) 0.177 5.804 ( -0.125 -0.151 0.049) 0.202 6.498 ( 0.032 0.058 -3.725) 3.725 6.498 ( 0.038 0.058 -3.689) 3.689 6.751 ( 1.907 -0.099 -1.181) 2.245 6.796 ( -2.939 -1.556 -1.497) 3.647 ======================= Grid point 122 (30/70) ======================= q-point: ( 0.43 0.43 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( 1.206 1.206 8.684) 8.850 0.872 ( -0.540 -0.540 8.292) 8.327 1.243 ( 5.690 5.690 4.640) 9.289 1.278 ( 3.588 3.588 2.053) 5.474 1.540 ( -3.904 -3.904 14.222) 15.256 1.575 ( -6.108 -6.108 11.613) 14.474 1.613 ( -0.164 -0.164 27.554) 27.555 1.616 ( -0.331 -0.331 26.792) 26.796 2.729 ( -0.404 -0.404 13.940) 13.952 2.733 ( -0.794 -0.794 13.814) 13.860 3.273 ( 6.420 6.420 -8.022) 12.116 3.331 ( 1.855 1.855 -10.395) 10.721 3.389 ( 5.778 5.778 -1.240) 8.265 3.458 ( 1.634 1.634 -2.166) 3.167 3.587 ( -4.722 -4.722 -7.752) 10.231 3.602 ( -4.735 -4.735 -6.023) 9.007 5.475 ( 0.055 0.055 3.979) 3.979 5.478 ( -0.239 -0.239 3.954) 3.969 5.801 ( -0.040 -0.040 0.042) 0.070 5.802 ( -0.081 -0.081 0.015) 0.115 6.499 ( 0.024 0.024 -3.834) 3.834 6.499 ( 0.028 0.028 -3.818) 3.818 6.754 ( 0.481 0.481 -1.120) 1.310 6.770 ( -1.202 -1.202 -1.207) 2.085 ======================= Grid point 147 (31/70) ======================= q-point: ( 0.00 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 0.000 0.000 15.254) 15.254 0.872 ( 0.000 0.000 15.254) 15.254 1.232 ( 0.000 0.000 13.429) 13.429 1.232 ( 0.000 0.000 13.429) 13.429 2.133 ( -0.000 0.000 4.858) 4.858 2.212 ( -0.000 -0.000 28.588) 28.588 2.241 ( 0.000 0.000 25.212) 25.212 2.626 ( 0.000 0.000 -1.084) 1.084 2.626 ( 0.000 0.000 -1.084) 1.084 2.776 ( -0.000 0.000 12.005) 12.005 2.956 ( 0.000 0.000 -3.144) 3.144 2.956 ( 0.000 0.000 -3.144) 3.144 3.231 ( -0.000 -0.000 14.796) 14.796 3.309 ( 0.000 0.000 19.321) 19.321 3.621 ( 0.000 0.000 -14.599) 14.599 3.621 ( 0.000 0.000 -14.599) 14.599 5.474 ( 0.000 0.000 -6.314) 6.314 5.474 ( 0.000 0.000 -6.314) 6.314 5.804 ( 0.000 0.000 -0.820) 0.820 5.812 ( -0.000 -0.000 -0.215) 0.215 6.510 ( 0.000 0.000 5.082) 5.082 6.510 ( 0.000 0.000 5.082) 5.082 6.651 ( 0.000 0.000 -2.101) 2.101 6.909 ( 0.000 0.000 -7.174) 7.174 ======================= Grid point 148 (32/70) ======================= q-point: ( 0.14 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 3.612 0.000 14.601) 15.041 0.908 ( 3.765 0.000 13.736) 14.242 1.226 ( -0.641 0.000 13.698) 13.713 1.227 ( -0.426 0.000 13.172) 13.179 2.102 ( -3.665 0.000 6.720) 7.654 2.186 ( -3.135 0.000 25.712) 25.902 2.237 ( 0.201 0.000 23.837) 23.838 2.511 ( -7.775 0.000 8.165) 11.275 2.635 ( 1.012 0.000 -1.243) 1.603 2.820 ( 1.042 0.000 2.585) 2.787 2.996 ( 3.848 0.000 -2.795) 4.756 3.030 ( 7.195 0.000 -0.466) 7.210 3.223 ( -0.652 0.000 13.949) 13.964 3.316 ( 0.827 0.000 18.609) 18.628 3.609 ( -1.232 0.000 -14.199) 14.252 3.613 ( -0.925 0.000 -13.544) 13.576 5.471 ( -0.254 0.000 -6.347) 6.352 5.472 ( -0.203 0.000 -6.411) 6.414 5.805 ( 0.039 0.000 -0.708) 0.709 5.812 ( -0.066 0.000 -0.137) 0.153 6.509 ( -0.087 0.000 4.998) 4.999 6.509 ( -0.092 0.000 5.007) 5.008 6.654 ( 0.424 0.000 -2.244) 2.284 6.886 ( -2.398 0.000 -6.752) 7.166 ======================= Grid point 149 (33/70) ======================= q-point: ( 0.29 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 5.506 0.000 13.089) 14.200 1.003 ( 5.960 0.000 10.089) 11.717 1.208 ( -1.294 0.000 14.449) 14.507 1.217 ( -0.731 0.000 12.179) 12.201 2.008 ( -5.536 0.000 11.610) 12.862 2.086 ( -7.151 0.000 19.367) 20.645 2.258 ( 1.926 0.000 20.770) 20.860 2.402 ( -3.859 0.000 16.724) 17.164 2.664 ( 1.996 0.000 -1.448) 2.466 2.808 ( -1.809 0.000 -0.458) 1.867 3.077 ( 4.236 0.000 -0.761) 4.304 3.156 ( 3.718 0.000 4.340) 5.715 3.231 ( 3.358 0.000 7.244) 7.985 3.341 ( 1.785 0.000 15.273) 15.377 3.576 ( -2.277 0.000 -13.082) 13.278 3.585 ( -2.020 0.000 -10.983) 11.167 5.466 ( -0.285 0.000 -6.456) 6.462 5.467 ( -0.272 0.000 -6.600) 6.606 5.806 ( 0.056 0.000 -0.425) 0.429 5.810 ( -0.097 0.000 0.007) 0.097 6.507 ( -0.113 0.000 4.834) 4.836 6.507 ( -0.112 0.000 4.815) 4.816 6.669 ( 1.202 0.000 -2.678) 2.936 6.827 ( -3.686 0.000 -5.702) 6.789 ======================= Grid point 150 (34/70) ======================= q-point: ( 0.43 0.00 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 4.220 0.000 11.107) 11.882 1.106 ( 4.020 0.000 6.254) 7.435 1.179 ( -1.375 0.000 15.702) 15.762 1.195 ( -1.750 0.000 11.203) 11.338 1.931 ( -1.813 0.000 15.492) 15.598 1.961 ( -4.955 0.000 17.229) 17.928 2.301 ( 2.484 0.000 19.753) 19.908 2.347 ( -2.478 0.000 19.436) 19.593 2.709 ( 2.764 0.000 -1.382) 3.090 2.763 ( -2.860 0.000 -1.057) 3.049 3.139 ( 2.290 0.000 4.152) 4.742 3.166 ( -0.795 0.000 8.236) 8.274 3.330 ( 4.887 0.000 1.118) 5.013 3.371 ( 0.636 0.000 7.821) 7.847 3.535 ( -1.510 0.000 -10.989) 11.092 3.543 ( -2.070 0.000 -8.751) 8.992 5.462 ( -0.087 0.000 -6.610) 6.610 5.463 ( -0.157 0.000 -6.691) 6.693 5.807 ( 0.069 0.000 -0.119) 0.137 5.808 ( -0.089 0.000 0.045) 0.100 6.505 ( -0.053 0.000 4.677) 4.678 6.505 ( -0.047 0.000 4.688) 4.689 6.702 ( 2.387 0.000 -3.422) 4.173 6.758 ( -3.501 0.000 -4.473) 5.680 ======================= Grid point 155 (35/70) ======================= q-point: ( 0.14 0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 2.479 2.479 14.553) 14.969 0.963 ( 4.566 4.566 12.041) 13.663 1.212 ( -0.996 -0.996 13.687) 13.759 1.232 ( 0.078 0.078 13.139) 13.140 2.083 ( -2.500 -2.500 6.526) 7.422 2.180 ( -1.264 -1.264 24.998) 25.062 2.219 ( -1.070 -1.070 24.647) 24.694 2.386 ( -8.445 -8.445 8.028) 14.390 2.705 ( 3.545 3.545 0.182) 5.016 2.843 ( 1.378 1.378 1.551) 2.490 2.989 ( 1.638 1.638 -2.929) 3.735 3.105 ( 5.847 5.847 -0.620) 8.292 3.213 ( -0.850 -0.850 13.077) 13.132 3.323 ( 0.757 0.757 17.989) 18.020 3.602 ( -0.987 -0.987 -12.454) 12.532 3.602 ( -1.000 -1.000 -13.699) 13.772 5.466 ( -0.351 -0.351 -6.353) 6.372 5.472 ( -0.111 -0.111 -6.530) 6.532 5.805 ( 0.026 0.026 -0.595) 0.596 5.811 ( -0.064 -0.064 -0.061) 0.109 6.508 ( -0.093 -0.093 4.913) 4.915 6.508 ( -0.094 -0.094 4.940) 4.941 6.658 ( 0.381 0.381 -2.365) 2.426 6.865 ( -2.142 -2.142 -6.370) 7.053 ======================= Grid point 156 (36/70) ======================= q-point: ( 0.29 0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 4.865 1.176 13.252) 14.165 1.066 ( 5.945 4.885 9.065) 11.890 1.190 ( -1.438 -1.283 14.129) 14.260 1.231 ( -0.123 0.962 12.312) 12.350 2.005 ( -5.126 -0.638 10.874) 12.039 2.098 ( -7.396 1.219 18.923) 20.353 2.221 ( 1.172 -3.254 22.091) 22.360 2.286 ( -1.907 -9.413 15.716) 18.418 2.749 ( 1.598 6.134 -0.329) 6.347 2.842 ( -1.229 3.006 -0.522) 3.289 3.056 ( 4.472 -1.064 -1.301) 4.778 3.183 ( -0.280 1.099 8.038) 8.117 3.236 ( 5.771 1.615 1.651) 6.216 3.346 ( 1.652 0.542 14.892) 14.993 3.571 ( -2.120 -0.599 -11.805) 12.009 3.577 ( -1.864 -0.905 -10.228) 10.436 5.460 ( -0.254 -0.395 -6.466) 6.483 5.468 ( -0.321 -0.094 -6.698) 6.706 5.806 ( 0.039 -0.003 -0.315) 0.318 5.810 ( -0.093 -0.058 0.085) 0.139 6.506 ( -0.116 -0.100 4.736) 4.739 6.506 ( -0.117 -0.100 4.773) 4.776 6.671 ( 1.084 0.221 -2.737) 2.952 6.812 ( -3.291 -1.491 -5.418) 6.512 ======================= Grid point 157 (37/70) ======================= q-point: ( 0.43 0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 4.383 0.027 11.876) 12.660 1.141 ( -0.994 0.918 8.775) 8.878 1.179 ( 2.768 2.215 12.628) 13.116 1.223 ( -1.100 2.329 10.451) 10.764 1.932 ( -1.629 -0.063 15.207) 15.294 1.967 ( -5.257 0.345 16.816) 17.622 2.249 ( 1.484 -4.645 20.388) 20.963 2.270 ( -0.730 -6.574 19.371) 20.470 2.777 ( 1.576 5.593 -1.132) 5.920 2.810 ( -1.942 4.182 -1.254) 4.778 3.127 ( 2.858 -0.874 2.898) 4.163 3.165 ( -1.389 -0.263 6.854) 6.998 3.340 ( 4.376 1.065 0.364) 4.518 3.375 ( 0.712 0.382 7.399) 7.443 3.532 ( -1.469 -0.330 -9.407) 9.527 3.538 ( -1.862 -0.549 -7.514) 7.760 5.458 ( 0.050 -0.330 -6.642) 6.650 5.462 ( -0.306 -0.195 -6.750) 6.759 5.807 ( 0.056 -0.031 -0.019) 0.067 5.808 ( -0.083 -0.049 0.132) 0.163 6.504 ( -0.054 -0.106 4.608) 4.610 6.504 ( -0.050 -0.106 4.626) 4.628 6.700 ( 2.147 -0.130 -3.382) 4.008 6.750 ( -3.133 -0.732 -4.313) 5.381 ======================= Grid point 163 (38/70) ======================= q-point: ( 0.29 0.29 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 3.038 3.038 13.544) 14.210 1.159 ( 0.184 0.184 9.664) 9.668 1.174 ( 4.133 4.133 11.459) 12.864 1.253 ( 1.438 1.438 10.966) 11.153 1.969 ( -3.281 -3.281 11.370) 12.280 2.088 ( -7.075 -7.075 13.406) 16.729 2.144 ( -0.507 -0.507 22.132) 22.143 2.175 ( -1.131 -1.131 23.588) 23.642 2.836 ( 2.900 2.900 -1.378) 4.327 2.885 ( 0.841 0.841 -0.056) 1.191 3.067 ( 2.403 2.403 -2.737) 4.363 3.179 ( -0.805 -0.805 6.538) 6.636 3.298 ( 4.128 4.128 -1.538) 6.037 3.362 ( 1.260 1.260 12.641) 12.766 3.551 ( -1.573 -1.573 -10.130) 10.372 3.552 ( -1.558 -1.558 -6.436) 6.803 5.453 ( -0.267 -0.267 -6.559) 6.570 5.463 ( -0.362 -0.362 -6.840) 6.859 5.806 ( 0.001 0.001 -0.051) 0.051 5.808 ( -0.083 -0.083 0.243) 0.270 6.504 ( -0.125 -0.125 4.575) 4.578 6.504 ( -0.126 -0.126 4.619) 4.623 6.679 ( 0.703 0.703 -2.931) 3.095 6.775 ( -2.280 -2.280 -4.720) 5.716 ======================= Grid point 164 (39/70) ======================= q-point: ( 0.43 0.29 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 2.676 0.617 13.519) 13.795 1.132 ( -1.835 -0.921 13.524) 13.679 1.261 ( 3.180 5.171 6.502) 8.895 1.279 ( 0.900 3.631 8.133) 8.952 1.915 ( -1.223 -2.107 15.068) 15.263 1.953 ( -5.349 -2.505 15.911) 16.972 2.163 ( 0.935 -3.595 21.417) 21.737 2.170 ( 0.071 -2.930 22.326) 22.517 2.867 ( 0.854 3.353 -1.374) 3.723 2.881 ( -0.732 2.644 -0.695) 2.830 3.122 ( 2.791 0.690 -1.419) 3.206 3.160 ( -1.333 -0.007 1.709) 2.168 3.368 ( 2.867 1.856 -1.079) 3.582 3.387 ( 0.841 0.924 5.727) 5.862 3.520 ( -1.279 -0.963 -5.426) 5.657 3.522 ( -1.391 -1.146 -3.816) 4.221 5.452 ( 0.081 -0.319 -6.727) 6.735 5.456 ( -0.368 -0.364 -6.854) 6.873 5.806 ( 0.027 -0.038 0.211) 0.216 5.807 ( -0.065 -0.065 0.320) 0.333 6.502 ( -0.057 -0.132 4.459) 4.462 6.502 ( -0.054 -0.132 4.479) 4.481 6.699 ( 1.458 -0.005 -3.315) 3.621 6.733 ( -2.157 -1.057 -3.935) 4.610 ======================= Grid point 171 (40/70) ======================= q-point: ( 0.43 0.43 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 0.657 0.657 13.981) 14.012 1.115 ( -0.781 -0.781 13.959) 14.003 1.342 ( 2.666 2.666 4.682) 6.012 1.342 ( 2.395 2.395 5.633) 6.572 1.869 ( -1.613 -1.613 17.039) 17.191 1.886 ( -3.304 -3.304 17.127) 17.753 2.138 ( 0.049 0.049 22.402) 22.402 2.143 ( -0.458 -0.458 22.743) 22.753 2.900 ( 0.642 0.642 -0.108) 0.914 2.904 ( 0.207 0.207 0.484) 0.565 3.147 ( 1.456 1.456 -5.757) 6.115 3.162 ( -0.114 -0.114 -4.731) 4.734 3.402 ( 1.394 1.394 -2.705) 3.347 3.406 ( 0.867 0.867 0.772) 1.449 3.499 ( -0.968 -0.968 -0.378) 1.420 3.499 ( -0.986 -0.986 1.841) 2.310 5.448 ( -0.056 -0.056 -6.829) 6.830 5.450 ( -0.259 -0.259 -6.886) 6.896 5.805 ( -0.008 -0.008 0.411) 0.411 5.806 ( -0.040 -0.040 0.451) 0.455 6.500 ( -0.060 -0.060 4.346) 4.346 6.500 ( -0.058 -0.058 4.354) 4.355 6.702 ( 0.405 0.405 -3.340) 3.389 6.714 ( -0.873 -0.873 -3.554) 3.763 ======================= Grid point 196 (41/70) ======================= q-point: ( 0.00 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -0.000 -0.000 14.850) 14.850 1.183 ( 0.000 0.000 14.850) 14.850 1.495 ( 0.000 0.000 10.912) 10.912 1.495 ( 0.000 0.000 10.912) 10.912 2.264 ( -0.000 -0.000 7.224) 7.224 2.594 ( -0.000 -0.000 -2.218) 2.218 2.594 ( -0.000 -0.000 -2.218) 2.218 2.680 ( 0.000 0.000 16.725) 16.725 2.697 ( 0.000 0.000 17.453) 17.453 2.905 ( 0.000 0.000 -1.803) 1.803 2.905 ( 0.000 -0.000 -1.803) 1.803 3.027 ( 0.000 0.000 11.679) 11.679 3.292 ( 0.000 0.000 -16.487) 16.487 3.292 ( 0.000 0.000 -16.487) 16.487 3.526 ( -0.000 -0.000 13.421) 13.421 3.678 ( -0.000 0.000 15.836) 15.836 5.265 ( 0.000 0.000 -12.144) 12.144 5.265 ( 0.000 0.000 -12.144) 12.144 5.790 ( 0.000 0.000 -0.352) 0.352 5.821 ( 0.000 0.000 1.558) 1.558 6.606 ( 0.000 0.000 -2.011) 2.011 6.665 ( 0.000 0.000 8.603) 8.603 6.665 ( 0.000 0.000 8.603) 8.603 6.773 ( 0.000 0.000 -5.939) 5.939 ======================= Grid point 197 (42/70) ======================= q-point: ( 0.14 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 1.337 0.000 14.044) 14.108 1.204 ( 2.078 0.000 14.131) 14.283 1.492 ( -0.377 0.000 11.185) 11.192 1.496 ( 0.021 0.000 11.253) 11.253 2.254 ( -1.061 0.000 7.923) 7.994 2.505 ( -6.977 0.000 4.450) 8.275 2.595 ( 0.111 0.000 -0.932) 0.938 2.668 ( -0.680 0.000 14.791) 14.807 2.741 ( 2.175 0.000 13.555) 13.728 2.859 ( -3.656 0.000 0.570) 3.701 2.942 ( 3.481 0.000 -2.245) 4.142 3.078 ( 4.168 0.000 4.712) 6.291 3.269 ( -2.171 0.000 -13.248) 13.425 3.292 ( -0.073 0.000 -15.630) 15.630 3.548 ( 2.098 0.000 11.942) 12.124 3.678 ( -0.007 0.000 15.567) 15.567 5.263 ( -0.252 0.000 -12.101) 12.104 5.263 ( -0.226 0.000 -12.074) 12.076 5.793 ( 0.351 0.000 -0.170) 0.390 5.821 ( 0.048 0.000 1.565) 1.566 6.607 ( 0.145 0.000 -2.049) 2.055 6.663 ( -0.194 0.000 8.585) 8.587 6.664 ( -0.162 0.000 8.557) 8.558 6.757 ( -1.655 0.000 -5.613) 5.852 ======================= Grid point 198 (43/70) ======================= q-point: ( 0.29 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.231 ( 2.267 0.000 11.906) 12.120 1.252 ( 2.678 0.000 12.034) 12.328 1.483 ( -0.433 0.000 12.058) 12.066 1.495 ( -0.139 0.000 12.165) 12.166 2.228 ( -1.426 0.000 9.959) 10.060 2.372 ( -6.885 0.000 8.815) 11.185 2.602 ( 0.833 0.000 2.598) 2.728 2.672 ( 1.169 0.000 10.241) 10.308 2.741 ( -2.360 0.000 12.296) 12.520 2.801 ( -2.158 0.000 1.160) 2.450 3.017 ( 4.237 0.000 -4.148) 5.929 3.156 ( 3.638 0.000 -4.612) 5.874 3.222 ( -2.461 0.000 -6.908) 7.333 3.287 ( -0.498 0.000 -13.234) 13.244 3.593 ( 2.523 0.000 11.168) 11.450 3.675 ( -0.321 0.000 14.777) 14.781 5.257 ( -0.305 0.000 -12.000) 12.003 5.258 ( -0.299 0.000 -11.935) 11.939 5.802 ( 0.537 0.000 0.299) 0.615 5.822 ( -0.040 0.000 1.525) 1.525 6.614 ( 0.633 0.000 -2.241) 2.328 6.659 ( -0.235 0.000 8.552) 8.555 6.660 ( -0.225 0.000 8.455) 8.458 6.716 ( -2.514 0.000 -4.779) 5.400 ======================= Grid point 199 (44/70) ======================= q-point: ( 0.43 0.00 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 1.852 0.000 9.647) 9.823 1.286 ( 0.620 0.000 9.571) 9.591 1.480 ( 0.228 0.000 13.267) 13.269 1.489 ( -0.503 0.000 13.196) 13.206 2.217 ( 0.659 0.000 11.906) 11.924 2.263 ( -4.367 0.000 11.615) 12.409 2.630 ( 2.195 0.000 4.745) 5.228 2.682 ( -3.253 0.000 6.983) 7.703 2.709 ( 2.617 0.000 7.363) 7.814 2.760 ( -2.584 0.000 5.386) 5.974 3.092 ( 3.755 0.000 -6.759) 7.732 3.155 ( -2.911 0.000 -10.204) 10.612 3.232 ( 2.565 0.000 -4.043) 4.788 3.270 ( -1.443 0.000 -9.547) 9.656 3.636 ( 1.926 0.000 12.117) 12.269 3.663 ( -1.030 0.000 13.548) 13.587 5.253 ( -0.119 0.000 -11.896) 11.896 5.253 ( -0.154 0.000 -11.859) 11.860 5.812 ( 0.486 0.000 0.863) 0.991 5.819 ( -0.265 0.000 1.308) 1.334 6.633 ( 1.484 0.000 -2.637) 3.026 6.655 ( -0.122 0.000 8.511) 8.512 6.656 ( -0.114 0.000 8.275) 8.276 6.670 ( -2.296 0.000 -3.743) 4.391 ======================= Grid point 204 (45/70) ======================= q-point: ( 0.14 0.14 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 1.645 1.645 13.969) 14.161 1.220 ( 1.964 1.964 12.816) 13.114 1.489 ( -0.334 -0.334 11.774) 11.784 1.495 ( -0.030 -0.030 11.189) 11.189 2.248 ( -0.709 -0.709 8.583) 8.642 2.508 ( -2.423 -2.423 4.596) 5.733 2.519 ( -3.621 -3.621 4.063) 6.537 2.643 ( -1.678 -1.678 15.628) 15.807 2.784 ( 2.400 2.400 8.487) 9.140 2.861 ( -1.402 -1.402 -0.111) 1.986 2.939 ( 1.582 1.582 -1.625) 2.766 3.117 ( 3.436 3.436 1.335) 5.039 3.240 ( -2.354 -2.354 -12.603) 13.035 3.303 ( 0.530 0.530 -13.301) 13.323 3.564 ( 1.624 1.624 11.210) 11.443 3.678 ( -0.004 -0.004 15.277) 15.277 5.259 ( -0.302 -0.302 -11.979) 11.987 5.262 ( -0.190 -0.190 -12.099) 12.102 5.797 ( 0.337 0.337 0.007) 0.477 5.822 ( 0.060 0.060 1.583) 1.585 6.608 ( 0.150 0.150 -2.100) 2.110 6.661 ( -0.190 -0.190 8.588) 8.592 6.662 ( -0.171 -0.171 8.519) 8.522 6.742 ( -1.464 -1.464 -5.319) 5.708 ======================= Grid point 205 (46/70) ======================= q-point: ( 0.29 0.14 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 2.315 2.072 12.015) 12.410 1.270 ( 2.835 1.911 10.959) 11.480 1.481 ( -0.414 -0.247 12.613) 12.622 1.494 ( -0.091 -0.036 11.844) 11.845 2.229 ( -1.058 0.021 10.561) 10.613 2.381 ( -6.910 0.821 9.221) 11.552 2.535 ( 1.608 -5.786 4.975) 7.798 2.621 ( -0.651 -2.996 14.521) 14.841 2.798 ( -1.500 2.976 4.413) 5.530 2.817 ( -1.702 0.962 -0.087) 1.958 3.000 ( 3.969 -1.062 -3.236) 5.229 3.179 ( 0.689 1.031 -8.631) 8.720 3.198 ( 0.210 -0.894 -4.338) 4.434 3.305 ( -0.301 1.339 -10.589) 10.677 3.602 ( 2.166 0.848 10.825) 11.072 3.676 ( -0.302 0.017 14.432) 14.435 5.253 ( -0.300 -0.337 -11.860) 11.869 5.257 ( -0.328 -0.195 -12.009) 12.015 5.805 ( 0.510 0.297 0.461) 0.749 5.823 ( -0.015 0.099 1.570) 1.573 6.615 ( 0.593 0.115 -2.300) 2.378 6.657 ( -0.228 -0.179 8.563) 8.568 6.658 ( -0.230 -0.182 8.466) 8.471 6.706 ( -2.230 -0.990 -4.566) 5.177 ======================= Grid point 206 (47/70) ======================= q-point: ( 0.43 0.14 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 1.820 2.083 9.771) 10.155 1.306 ( 0.692 2.050 9.116) 9.369 1.479 ( 0.324 -0.070 13.365) 13.369 1.489 ( -0.496 0.058 12.832) 12.842 2.223 ( 0.839 0.521 12.501) 12.540 2.272 ( -4.451 0.723 12.186) 12.994 2.571 ( 2.195 -4.727 6.902) 8.649 2.607 ( -1.307 -4.135 11.291) 12.095 2.771 ( -0.208 2.615 0.465) 2.664 2.789 ( -1.640 1.869 2.530) 3.548 3.071 ( 3.596 -1.738 -5.918) 7.140 3.133 ( -3.062 -2.039 -8.492) 9.254 3.251 ( 2.743 1.890 -5.326) 6.282 3.290 ( -1.419 1.715 -8.066) 8.367 3.639 ( 1.749 0.341 11.730) 11.865 3.665 ( -0.963 0.103 13.148) 13.184 5.249 ( -0.059 -0.316 -11.822) 11.826 5.251 ( -0.226 -0.252 -11.887) 11.891 5.814 ( 0.450 0.233 0.994) 1.116 5.821 ( -0.230 0.161 1.395) 1.423 6.632 ( 1.347 -0.062 -2.701) 3.019 6.654 ( -0.110 -0.168 8.521) 8.524 6.654 ( -0.117 -0.184 8.370) 8.373 6.665 ( -2.055 -0.462 -3.640) 4.206 ======================= Grid point 212 (48/70) ======================= q-point: ( 0.29 0.29 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 2.490 2.490 11.799) 12.314 1.317 ( 2.782 2.782 8.772) 9.614 1.476 ( -0.129 -0.129 13.402) 13.404 1.495 ( 0.109 0.109 11.515) 11.516 2.226 ( -0.304 -0.304 12.416) 12.424 2.365 ( -4.136 -4.136 12.391) 13.702 2.463 ( 0.160 0.160 6.784) 6.788 2.577 ( -1.651 -1.651 14.674) 14.859 2.810 ( -1.363 -1.363 -6.232) 6.523 2.824 ( -0.312 -0.312 0.863) 0.970 3.005 ( 1.682 1.682 -2.168) 3.219 3.142 ( -2.651 -2.651 -8.071) 8.899 3.241 ( 2.989 2.989 -4.611) 6.256 3.324 ( 0.487 0.487 -7.674) 7.705 3.623 ( 1.339 1.339 10.449) 10.619 3.675 ( -0.215 -0.215 13.452) 13.455 5.246 ( -0.320 -0.320 -11.762) 11.771 5.251 ( -0.361 -0.361 -11.958) 11.969 5.812 ( 0.431 0.431 0.863) 1.056 5.824 ( 0.061 0.061 1.638) 1.640 6.619 ( 0.421 0.421 -2.480) 2.550 6.653 ( -0.217 -0.217 8.574) 8.580 6.654 ( -0.230 -0.230 8.492) 8.498 6.682 ( -1.511 -1.511 -4.026) 4.559 ======================= Grid point 213 (49/70) ======================= q-point: ( 0.43 0.29 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 1.717 2.326 10.298) 10.696 1.352 ( 0.498 2.328 8.649) 8.971 1.482 ( 0.757 0.533 12.840) 12.873 1.494 ( -0.333 0.564 11.712) 11.731 2.228 ( 1.004 -0.079 14.409) 14.444 2.276 ( -4.101 -0.792 14.439) 15.031 2.502 ( 2.872 -1.810 9.198) 9.804 2.549 ( -1.864 -1.844 12.988) 13.250 2.788 ( -0.313 -0.668 -6.867) 6.906 2.803 ( -1.522 -0.587 -3.240) 3.628 3.047 ( 2.506 -0.577 -3.840) 4.621 3.094 ( -2.515 -1.907 -5.997) 6.777 3.291 ( 2.247 2.158 -5.250) 6.105 3.321 ( -0.876 1.365 -5.952) 6.169 3.648 ( 1.228 0.538 10.896) 10.978 3.666 ( -0.718 0.028 12.095) 12.117 5.243 ( -0.048 -0.352 -11.756) 11.761 5.245 ( -0.261 -0.372 -11.844) 11.853 5.819 ( 0.347 0.312 1.301) 1.382 5.824 ( -0.128 0.178 1.580) 1.595 6.632 ( 0.936 0.018 -2.809) 2.961 6.650 ( -0.095 -0.210 8.536) 8.539 6.650 ( -0.115 -0.220 8.519) 8.523 6.654 ( -1.409 -0.670 -3.369) 3.713 ======================= Grid point 220 (50/70) ======================= q-point: ( 0.43 0.43 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.371 ( 1.111 1.111 10.739) 10.853 1.378 ( 0.404 0.404 10.031) 10.047 1.499 ( 0.989 0.989 10.736) 10.827 1.506 ( 0.363 0.363 10.315) 10.328 2.225 ( 0.102 0.102 16.517) 16.517 2.244 ( -1.910 -1.910 16.655) 16.872 2.507 ( 1.582 1.582 11.739) 11.950 2.531 ( -0.696 -0.696 14.147) 14.181 2.766 ( -0.763 -0.763 -11.623) 11.673 2.777 ( -1.618 -1.618 -9.247) 9.526 3.049 ( 0.611 0.611 -3.168) 3.284 3.066 ( -1.151 -1.151 -4.061) 4.376 3.325 ( 1.286 1.286 -4.501) 4.854 3.336 ( 0.141 0.141 -4.559) 4.563 3.658 ( 0.484 0.484 10.430) 10.452 3.664 ( -0.229 -0.229 10.928) 10.933 5.238 ( -0.115 -0.115 -11.734) 11.735 5.239 ( -0.213 -0.213 -11.774) 11.778 5.824 ( 0.194 0.194 1.588) 1.612 5.826 ( 0.023 0.023 1.688) 1.689 6.634 ( 0.273 0.273 -2.916) 2.941 6.642 ( -0.562 -0.562 -3.109) 3.209 6.647 ( -0.089 -0.089 8.586) 8.587 6.647 ( -0.100 -0.100 8.575) 8.576 ======================= Grid point 245 (51/70) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 0.000 0.000 15.132) 15.132 1.494 ( 0.000 -0.000 15.132) 15.132 1.657 ( 0.000 0.000 4.563) 4.563 1.657 ( -0.000 -0.000 4.563) 4.563 2.409 ( 0.000 0.000 6.222) 6.222 2.510 ( 0.000 0.000 -7.019) 7.019 2.510 ( 0.000 0.000 -7.019) 7.019 2.875 ( 0.000 0.000 -1.547) 1.547 2.875 ( 0.000 0.000 -1.547) 1.547 2.932 ( 0.000 0.000 5.834) 5.834 2.933 ( -0.000 -0.000 7.934) 7.934 2.983 ( 0.000 0.000 -11.254) 11.254 2.983 ( 0.000 0.000 -11.254) 11.254 3.241 ( 0.000 0.000 8.453) 8.453 3.774 ( 0.000 0.000 9.911) 9.911 3.953 ( -0.000 -0.000 10.381) 10.381 5.027 ( 0.000 0.000 -9.830) 9.830 5.027 ( 0.000 0.000 -9.830) 9.830 5.796 ( -0.000 -0.000 0.950) 0.950 5.888 ( 0.000 0.000 4.721) 4.721 6.571 ( 0.000 0.000 -1.341) 1.341 6.660 ( -0.000 -0.000 -4.959) 4.959 6.829 ( 0.000 0.000 6.626) 6.626 6.829 ( 0.000 -0.000 6.626) 6.626 ======================= Grid point 246 (52/70) ======================= q-point: ( 0.14 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.121 0.000 14.851) 14.851 1.501 ( 0.631 0.000 14.568) 14.581 1.662 ( 0.575 0.000 5.109) 5.141 1.665 ( 0.831 0.000 4.922) 4.991 2.387 ( -1.852 0.000 2.005) 2.729 2.483 ( -2.642 0.000 -6.329) 6.858 2.540 ( 2.637 0.000 -2.247) 3.465 2.850 ( -2.781 0.000 -1.361) 3.096 2.868 ( -0.770 0.000 1.289) 1.502 2.913 ( -0.796 0.000 -0.507) 0.944 2.942 ( 0.846 0.000 5.211) 5.279 2.969 ( -1.093 0.000 -9.397) 9.460 3.024 ( 3.052 0.000 -6.218) 6.927 3.240 ( -0.349 0.000 6.264) 6.274 3.786 ( 1.386 0.000 9.754) 9.851 3.948 ( -0.507 0.000 10.165) 10.178 5.026 ( -0.054 0.000 -9.700) 9.700 5.027 ( 0.034 0.000 -9.652) 9.652 5.804 ( 0.792 0.000 1.161) 1.406 5.887 ( -0.139 0.000 4.551) 4.553 6.571 ( 0.052 0.000 -1.359) 1.360 6.650 ( -0.946 0.000 -4.612) 4.708 6.828 ( -0.151 0.000 6.651) 6.653 6.828 ( -0.158 0.000 6.656) 6.657 ======================= Grid point 247 (53/70) ======================= q-point: ( 0.29 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( 0.187 0.000 13.839) 13.840 1.511 ( 0.332 0.000 13.103) 13.107 1.678 ( 1.082 0.000 6.459) 6.549 1.685 ( 1.154 0.000 5.954) 6.065 2.356 ( -1.220 0.000 -1.382) 1.844 2.425 ( -3.226 0.000 -5.056) 5.998 2.593 ( 2.793 0.000 2.276) 3.603 2.779 ( -4.370 0.000 -0.118) 4.371 2.860 ( 0.395 0.000 3.808) 3.828 2.912 ( 0.488 0.000 -4.953) 4.977 2.946 ( -0.593 0.000 -0.756) 0.961 2.959 ( -0.175 0.000 -1.827) 1.836 3.080 ( 2.863 0.000 -5.415) 6.125 3.219 ( -1.911 0.000 2.033) 2.790 3.823 ( 2.373 0.000 9.445) 9.738 3.933 ( -1.075 0.000 9.702) 9.761 5.025 ( -0.032 0.000 -9.385) 9.385 5.027 ( -0.011 0.000 -9.278) 9.278 5.824 ( 1.268 0.000 1.733) 2.147 5.882 ( -0.455 0.000 4.067) 4.092 6.574 ( 0.292 0.000 -1.496) 1.524 6.628 ( -1.392 0.000 -3.738) 3.989 6.824 ( -0.201 0.000 6.727) 6.730 6.824 ( -0.198 0.000 6.714) 6.717 ======================= Grid point 248 (54/70) ======================= q-point: ( 0.43 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 0.395 0.000 12.532) 12.539 1.511 ( -0.317 0.000 12.076) 12.080 1.697 ( 0.768 0.000 7.366) 7.406 1.701 ( 0.412 0.000 7.048) 7.060 2.347 ( 0.423 0.000 -2.818) 2.850 2.372 ( -2.197 0.000 -3.837) 4.421 2.642 ( 2.704 0.000 3.409) 4.351 2.701 ( -3.727 0.000 1.958) 4.210 2.888 ( 2.356 0.000 5.288) 5.789 2.925 ( 0.841 0.000 -6.668) 6.720 2.929 ( -1.474 0.000 3.255) 3.573 2.944 ( -1.227 0.000 -4.705) 4.862 3.130 ( 2.500 0.000 -4.849) 5.456 3.176 ( -2.482 0.000 -2.373) 3.434 3.868 ( 2.366 0.000 9.258) 9.555 3.907 ( -1.748 0.000 9.337) 9.499 5.025 ( 0.047 0.000 -9.086) 9.086 5.027 ( -0.072 0.000 -9.027) 9.028 5.848 ( 1.278 0.000 2.518) 2.824 5.869 ( -0.917 0.000 3.348) 3.471 6.584 ( 0.750 0.000 -1.922) 2.064 6.602 ( -1.235 0.000 -2.720) 2.987 6.821 ( -0.085 0.000 6.783) 6.783 6.821 ( -0.097 0.000 6.774) 6.775 ======================= Grid point 253 (55/70) ======================= q-point: ( 0.14 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 0.394 0.394 14.176) 14.187 1.508 ( 0.728 0.728 14.451) 14.487 1.667 ( 0.531 0.531 5.267) 5.320 1.670 ( 0.636 0.636 5.525) 5.598 2.379 ( -0.788 -0.788 0.685) 1.309 2.460 ( -1.969 -1.969 -7.721) 8.207 2.556 ( 1.416 1.416 1.417) 2.453 2.839 ( -2.251 -2.251 -1.657) 3.589 2.841 ( -1.670 -1.670 2.884) 3.728 2.889 ( -1.406 -1.406 -2.148) 2.927 2.955 ( 1.012 1.012 3.468) 3.751 2.996 ( 1.312 1.312 -9.025) 9.214 3.023 ( 0.909 0.909 -3.372) 3.609 3.245 ( 0.168 0.168 4.296) 4.302 3.796 ( 1.045 1.045 9.569) 9.683 3.943 ( -0.538 -0.538 9.939) 9.968 5.026 ( -0.063 -0.063 -9.507) 9.507 5.027 ( -0.021 -0.021 -9.568) 9.568 5.811 ( 0.749 0.749 1.350) 1.716 5.886 ( -0.097 -0.097 4.398) 4.400 6.572 ( 0.058 0.058 -1.377) 1.379 6.642 ( -0.825 -0.825 -4.302) 4.458 6.826 ( -0.147 -0.147 6.669) 6.672 6.826 ( -0.145 -0.145 6.701) 6.704 ======================= Grid point 254 (56/70) ======================= q-point: ( 0.29 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( 0.469 0.993 13.109) 13.155 1.522 ( 0.567 1.045 13.128) 13.181 1.681 ( 0.933 0.368 6.467) 6.545 1.687 ( 1.026 0.267 6.429) 6.515 2.363 ( -0.691 0.691 -1.812) 2.059 2.419 ( -2.295 -0.431 -6.991) 7.371 2.587 ( 1.887 -0.555 4.847) 5.230 2.766 ( -4.542 -1.455 0.521) 4.798 2.823 ( -0.347 -2.966 3.120) 4.318 2.873 ( -0.601 -2.918 -2.732) 4.042 2.971 ( 0.585 1.475 1.437) 2.141 2.997 ( -0.317 3.275 -4.527) 5.597 3.072 ( 3.355 -0.551 -5.349) 6.338 3.234 ( -1.456 1.211 0.692) 2.016 3.825 ( 1.968 0.265 9.196) 9.408 3.928 ( -1.115 -0.611 9.444) 9.530 5.024 ( -0.072 -0.105 -9.224) 9.225 5.026 ( -0.050 -0.122 -9.230) 9.231 5.830 ( 1.186 0.624 1.863) 2.294 5.882 ( -0.373 0.027 3.961) 3.979 6.575 ( 0.278 0.050 -1.504) 1.530 6.622 ( -1.222 -0.534 -3.521) 3.765 6.823 ( -0.189 -0.121 6.756) 6.760 6.823 ( -0.185 -0.128 6.761) 6.765 ======================= Grid point 255 (57/70) ======================= q-point: ( 0.43 0.14 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.524 1.414 12.016) 12.111 1.525 ( -0.208 1.411 11.882) 11.967 1.698 ( 0.708 0.146 7.450) 7.485 1.702 ( 0.372 0.110 7.312) 7.322 2.360 ( 0.447 1.281 -3.560) 3.810 2.380 ( -1.716 0.903 -5.115) 5.471 2.627 ( 2.495 -1.606 4.923) 5.748 2.685 ( -3.850 -1.671 2.859) 5.079 2.833 ( 1.211 -3.820 2.013) 4.484 2.857 ( -1.147 -3.934 -0.576) 4.138 2.980 ( 0.453 2.220 -0.640) 2.354 2.989 ( -0.535 2.620 -2.058) 3.374 3.135 ( 3.350 0.862 -5.249) 6.286 3.193 ( -2.791 1.661 -2.956) 4.392 3.865 ( 2.153 -0.381 8.960) 9.223 3.901 ( -1.718 -0.627 9.044) 9.227 5.024 ( 0.023 -0.164 -8.985) 8.986 5.025 ( -0.083 -0.176 -8.970) 8.972 5.853 ( 1.171 0.433 2.567) 2.855 5.871 ( -0.809 0.216 3.313) 3.418 6.583 ( 0.683 -0.029 -1.890) 2.010 6.600 ( -1.098 -0.230 -2.608) 2.839 6.820 ( -0.086 -0.107 6.813) 6.814 6.820 ( -0.084 -0.103 6.828) 6.829 ======================= Grid point 261 (58/70) ======================= q-point: ( 0.29 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 1.227 1.227 11.745) 11.873 1.544 ( 1.088 1.088 12.441) 12.536 1.692 ( 0.689 0.689 6.868) 6.937 1.695 ( 0.605 0.605 7.408) 7.457 2.377 ( 0.779 0.779 -3.217) 3.401 2.414 ( -0.171 -0.171 -9.938) 9.941 2.577 ( -0.302 -0.302 9.032) 9.042 2.717 ( -3.839 -3.839 1.247) 5.570 2.774 ( -1.690 -1.690 4.672) 5.248 2.825 ( -2.156 -2.156 -1.690) 3.486 2.992 ( 0.848 0.848 0.699) 1.388 3.033 ( -0.239 -0.239 -1.264) 1.309 3.096 ( 3.691 3.691 -7.377) 9.037 3.248 ( -0.040 -0.040 -1.491) 1.492 3.835 ( 0.856 0.856 8.654) 8.738 3.911 ( -1.177 -1.177 8.861) 9.016 5.022 ( -0.141 -0.141 -8.940) 8.942 5.023 ( -0.153 -0.153 -9.037) 9.040 5.845 ( 0.950 0.950 2.215) 2.591 5.882 ( -0.140 -0.140 3.660) 3.665 6.577 ( 0.209 0.209 -1.581) 1.608 6.609 ( -0.803 -0.803 -2.973) 3.182 6.820 ( -0.158 -0.158 6.823) 6.827 6.820 ( -0.157 -0.157 6.866) 6.870 ======================= Grid point 262 (59/70) ======================= q-point: ( 0.43 0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.549 ( 0.768 1.779 10.903) 11.074 1.556 ( 0.134 1.640 11.206) 11.326 1.704 ( 0.498 0.444 7.748) 7.777 1.706 ( 0.326 0.322 7.869) 7.882 2.392 ( 0.848 2.093 -5.716) 6.146 2.407 ( -0.635 1.924 -8.973) 9.199 2.588 ( 1.705 -2.368 8.662) 9.140 2.641 ( -3.831 -2.991 4.454) 6.592 2.765 ( 0.584 -3.165 3.432) 4.705 2.789 ( -1.715 -3.287 0.693) 3.772 3.006 ( 0.697 0.768 -0.212) 1.059 3.020 ( -0.819 0.576 -0.892) 1.341 3.171 ( 3.790 2.771 -5.738) 7.414 3.228 ( -2.161 1.680 -3.713) 4.613 3.857 ( 1.429 -0.371 8.275) 8.405 3.885 ( -1.529 -1.043 8.361) 8.563 5.020 ( -0.024 -0.207 -8.776) 8.779 5.021 ( -0.111 -0.221 -8.813) 8.817 5.863 ( 0.867 0.600 2.700) 2.899 5.876 ( -0.507 0.208 3.214) 3.260 6.583 ( 0.480 0.019 -1.840) 1.902 6.595 ( -0.741 -0.334 -2.336) 2.473 6.818 ( -0.069 -0.132 6.905) 6.907 6.818 ( -0.073 -0.132 6.923) 6.925 ======================= Grid point 269 (60/70) ======================= q-point: ( 0.43 0.43 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.838 0.838 10.141) 10.211 1.578 ( 0.569 0.569 10.352) 10.383 1.712 ( 0.323 0.323 8.093) 8.106 1.712 ( 0.280 0.280 8.246) 8.256 2.431 ( 1.806 1.806 -10.139) 10.456 2.441 ( 1.100 1.100 -14.442) 14.526 2.554 ( -0.537 -0.537 12.890) 12.913 2.582 ( -2.965 -2.965 7.639) 8.714 2.727 ( -0.729 -0.729 5.141) 5.243 2.739 ( -1.882 -1.882 3.431) 4.343 3.015 ( 0.336 0.336 -0.415) 0.631 3.020 ( -0.251 -0.251 -0.591) 0.690 3.222 ( 2.255 2.255 -5.102) 6.017 3.244 ( -0.092 -0.092 -4.343) 4.345 3.855 ( 0.226 0.226 7.725) 7.732 3.866 ( -0.919 -0.919 7.768) 7.876 5.017 ( -0.076 -0.076 -8.634) 8.635 5.017 ( -0.116 -0.116 -8.653) 8.655 5.873 ( 0.425 0.425 2.879) 2.941 5.878 ( -0.066 -0.066 3.061) 3.063 6.585 ( 0.148 0.148 -1.872) 1.883 6.589 ( -0.285 -0.285 -2.048) 2.088 6.816 ( -0.058 -0.058 6.985) 6.986 6.816 ( -0.061 -0.061 6.993) 6.994 ======================= Grid point 294 (61/70) ======================= q-point: ( 0.00 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 0.000 0.000 0.736) 0.736 1.701 ( -0.000 -0.000 0.736) 0.736 1.799 ( 0.000 0.000 12.279) 12.279 1.799 ( -0.000 -0.000 12.279) 12.279 2.293 ( 0.000 0.000 -11.276) 11.276 2.293 ( -0.000 -0.000 -11.276) 11.276 2.503 ( 0.000 0.000 2.420) 2.420 2.814 ( 0.000 -0.000 -2.244) 2.244 2.814 ( 0.000 0.000 -2.244) 2.244 2.889 ( 0.000 -0.000 -0.641) 0.641 2.889 ( 0.000 0.000 -0.641) 0.641 2.987 ( -0.000 -0.000 0.658) 0.658 3.030 ( 0.000 0.000 1.990) 1.990 3.363 ( 0.000 0.000 3.080) 3.080 3.918 ( -0.000 -0.000 3.630) 3.630 4.100 ( 0.000 0.000 3.619) 3.619 4.884 ( 0.000 0.000 -3.552) 3.552 4.884 ( 0.000 0.000 -3.552) 3.552 5.818 ( 0.000 0.000 0.788) 0.788 5.983 ( 0.000 0.000 3.223) 3.223 6.551 ( -0.000 -0.000 -0.511) 0.511 6.576 ( 0.000 0.000 -2.542) 2.542 6.925 ( 0.000 0.000 2.414) 2.414 6.925 ( 0.000 -0.000 2.414) 2.414 ======================= Grid point 295 (62/70) ======================= q-point: ( 0.14 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 1.013 0.000 1.225) 1.589 1.717 ( 1.571 0.000 0.812) 1.769 1.799 ( 0.045 0.000 12.907) 12.907 1.805 ( 0.610 0.000 12.379) 12.394 2.241 ( -4.227 0.000 -11.127) 11.903 2.262 ( -3.046 0.000 -12.016) 12.396 2.575 ( 6.376 0.000 2.471) 6.838 2.804 ( -1.068 0.000 -1.574) 1.902 2.819 ( 0.513 0.000 -2.155) 2.215 2.875 ( -1.332 0.000 -0.942) 1.632 2.886 ( -0.314 0.000 -0.711) 0.778 2.992 ( 0.493 0.000 0.586) 0.766 3.035 ( 0.436 0.000 1.387) 1.454 3.339 ( -2.673 0.000 2.635) 3.754 3.928 ( 1.138 0.000 3.557) 3.734 4.091 ( -0.864 0.000 3.506) 3.611 4.886 ( 0.198 0.000 -3.474) 3.479 4.888 ( 0.387 0.000 -3.428) 3.449 5.830 ( 1.158 0.000 0.887) 1.459 5.978 ( -0.574 0.000 3.055) 3.108 6.551 ( 0.013 0.000 -0.518) 0.518 6.573 ( -0.286 0.000 -2.323) 2.341 6.924 ( -0.100 0.000 2.431) 2.433 6.924 ( -0.100 0.000 2.431) 2.433 ======================= Grid point 296 (63/70) ======================= q-point: ( 0.29 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 1.060 0.000 3.175) 3.347 1.747 ( 1.188 0.000 2.269) 2.561 1.804 ( 0.644 0.000 12.952) 12.968 1.819 ( 0.740 0.000 11.728) 11.751 2.170 ( -2.975 0.000 -12.524) 12.872 2.197 ( -3.436 0.000 -13.528) 13.957 2.703 ( 6.373 0.000 5.653) 8.519 2.780 ( -1.296 0.000 0.015) 1.296 2.832 ( 0.661 0.000 -1.593) 1.724 2.854 ( 0.104 0.000 -3.398) 3.400 2.877 ( -0.610 0.000 -0.888) 1.078 3.001 ( 0.348 0.000 0.579) 0.676 3.044 ( 0.573 0.000 0.100) 0.581 3.260 ( -5.728 0.000 1.334) 5.881 3.959 ( 2.076 0.000 3.391) 3.976 4.069 ( -1.444 0.000 3.294) 3.597 4.891 ( 0.329 0.000 -3.280) 3.297 4.896 ( 0.366 0.000 -3.182) 3.203 5.859 ( 1.915 0.000 1.166) 2.242 5.962 ( -1.190 0.000 2.625) 2.882 6.552 ( 0.072 0.000 -0.580) 0.585 6.567 ( -0.405 0.000 -1.792) 1.837 6.922 ( -0.126 0.000 2.470) 2.473 6.922 ( -0.126 0.000 2.472) 2.475 ======================= Grid point 297 (64/70) ======================= q-point: ( 0.43 0.00 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 0.533 0.000 6.013) 6.037 1.754 ( -0.202 0.000 6.273) 6.276 1.822 ( 0.891 0.000 9.799) 9.839 1.828 ( 0.180 0.000 9.823) 9.825 2.136 ( -0.555 0.000 -13.783) 13.794 2.147 ( -1.700 0.000 -14.261) 14.362 2.761 ( 0.228 0.000 5.188) 5.193 2.762 ( -0.456 0.000 2.049) 2.099 2.846 ( 0.973 0.000 -1.320) 1.640 2.863 ( -0.863 0.000 -1.097) 1.396 2.922 ( 6.106 0.000 -1.420) 6.269 2.997 ( -1.314 0.000 1.101) 1.714 3.061 ( 1.621 0.000 -1.519) 2.221 3.138 ( -6.584 0.000 -1.023) 6.663 4.000 ( 2.210 0.000 3.237) 3.919 4.038 ( -1.860 0.000 3.185) 3.689 4.897 ( 0.274 0.000 -3.087) 3.099 4.900 ( 0.024 0.000 -3.035) 3.035 5.897 ( 2.089 0.000 1.583) 2.621 5.934 ( -1.768 0.000 2.091) 2.738 6.555 ( 0.194 0.000 -0.791) 0.815 6.560 ( -0.339 0.000 -1.213) 1.259 6.920 ( -0.057 0.000 2.504) 2.505 6.920 ( -0.057 0.000 2.505) 2.506 ======================= Grid point 302 (65/70) ======================= q-point: ( 0.14 0.14 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 1.196 1.196 1.097) 2.016 1.730 ( 1.406 1.406 1.295) 2.372 1.801 ( 0.064 0.064 13.091) 13.091 1.808 ( 0.404 0.404 12.983) 12.996 2.220 ( -2.517 -2.517 -11.555) 12.091 2.222 ( -3.010 -3.010 -12.777) 13.467 2.631 ( 5.179 5.179 3.467) 8.104 2.808 ( -0.336 -0.336 -1.121) 1.218 2.809 ( -0.288 -0.288 -1.773) 1.819 2.866 ( -1.110 -1.110 -0.105) 1.574 2.882 ( -0.134 -0.134 -2.396) 2.403 2.995 ( 0.260 0.260 0.543) 0.656 3.037 ( 0.195 0.195 1.047) 1.083 3.321 ( -2.060 -2.060 2.177) 3.637 3.935 ( 0.753 0.753 3.471) 3.630 4.082 ( -0.908 -0.908 3.391) 3.626 4.890 ( 0.229 0.229 -3.369) 3.385 4.890 ( 0.229 0.229 -3.352) 3.367 5.840 ( 1.069 1.069 0.972) 1.798 5.974 ( -0.492 -0.492 2.903) 2.985 6.552 ( 0.021 0.021 -0.524) 0.524 6.571 ( -0.238 -0.238 -2.130) 2.157 6.923 ( -0.096 -0.096 2.443) 2.447 6.924 ( -0.078 -0.078 2.455) 2.458 ======================= Grid point 303 (66/70) ======================= q-point: ( 0.29 0.14 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 1.032 1.465 2.990) 3.485 1.760 ( 1.296 1.283 2.067) 2.757 1.803 ( 0.477 -0.041 13.357) 13.366 1.819 ( 0.669 0.040 12.376) 12.394 2.160 ( -2.603 -1.071 -13.547) 13.837 2.176 ( -2.429 -1.780 -13.643) 13.972 2.732 ( 4.371 2.430 7.145) 8.721 2.784 ( -1.329 0.393 0.351) 1.429 2.820 ( 0.588 -1.233 -0.848) 1.608 2.844 ( -0.656 -1.145 -0.475) 1.403 2.889 ( 1.491 1.702 -5.131) 5.608 3.002 ( 0.433 0.038 0.404) 0.594 3.041 ( 0.246 -0.335 0.213) 0.467 3.257 ( -4.870 -0.529 0.881) 4.977 3.957 ( 1.622 -0.127 3.282) 3.663 4.059 ( -1.508 -1.021 3.175) 3.660 4.893 ( 0.235 0.176 -3.193) 3.207 4.896 ( 0.309 0.009 -3.134) 3.149 5.867 ( 1.757 0.822 1.213) 2.288 5.959 ( -1.039 -0.258 2.516) 2.734 6.552 ( 0.078 0.037 -0.579) 0.586 6.565 ( -0.342 -0.128 -1.661) 1.701 6.921 ( -0.107 -0.070 2.483) 2.486 6.922 ( -0.113 -0.046 2.497) 2.500 ======================= Grid point 304 (67/70) ======================= q-point: ( 0.43 0.14 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 0.503 1.386 6.140) 6.314 1.768 ( -0.213 1.379 6.161) 6.317 1.820 ( 0.940 -0.123 9.831) 9.876 1.828 ( 0.142 -0.044 9.946) 9.947 2.131 ( -0.452 -0.515 -14.397) 14.413 2.140 ( -1.308 -0.667 -14.516) 14.590 2.762 ( -0.085 0.149 3.958) 3.962 2.766 ( -0.560 0.276 3.577) 3.631 2.830 ( 0.696 -1.486 -0.329) 1.674 2.841 ( -0.299 -1.854 0.418) 1.924 2.958 ( 4.704 3.164 -2.137) 6.058 3.004 ( -0.523 0.596 0.599) 0.994 3.056 ( 2.219 -0.324 -1.738) 2.837 3.147 ( -6.435 0.871 -1.297) 6.622 3.992 ( 1.981 -0.842 3.112) 3.784 4.028 ( -1.846 -1.083 3.059) 3.734 4.897 ( 0.204 0.021 -3.028) 3.035 4.899 ( 0.029 -0.048 -2.992) 2.992 5.902 ( 1.894 0.470 1.580) 2.511 5.935 ( -1.576 0.084 2.035) 2.575 6.555 ( 0.181 0.032 -0.769) 0.791 6.559 ( -0.296 -0.023 -1.147) 1.184 6.920 ( -0.036 -0.040 2.522) 2.522 6.920 ( -0.063 -0.030 2.528) 2.529 ======================= Grid point 310 (68/70) ======================= q-point: ( 0.29 0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( 1.467 1.467 1.960) 2.855 1.787 ( 1.411 1.411 2.778) 3.420 1.804 ( 0.184 0.184 13.356) 13.358 1.820 ( 0.174 0.174 13.723) 13.725 2.134 ( -1.275 -1.275 -15.110) 15.217 2.147 ( -1.264 -1.264 -14.241) 14.352 2.766 ( 0.797 0.797 7.522) 7.606 2.790 ( -0.635 -0.635 3.325) 3.444 2.794 ( -0.461 -0.461 -0.679) 0.942 2.818 ( -1.291 -1.291 0.497) 1.892 2.951 ( 4.749 4.749 -6.671) 9.466 3.004 ( 0.269 0.269 0.229) 0.443 3.034 ( -0.371 -0.371 0.271) 0.590 3.232 ( -2.404 -2.404 -0.284) 3.412 3.958 ( 0.381 0.381 3.040) 3.087 4.034 ( -1.647 -1.647 2.935) 3.748 4.897 ( 0.106 0.106 -2.986) 2.990 4.897 ( 0.113 0.113 -3.040) 3.045 5.888 ( 1.317 1.317 1.354) 2.302 5.951 ( -0.615 -0.615 2.237) 2.400 6.554 ( 0.084 0.084 -0.608) 0.620 6.562 ( -0.192 -0.192 -1.342) 1.369 6.920 ( -0.070 -0.070 2.525) 2.527 6.920 ( -0.078 -0.078 2.542) 2.545 ======================= Grid point 311 (69/70) ======================= q-point: ( 0.43 0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 319 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 0.381 1.777 6.581) 6.827 1.799 ( -0.209 1.668 6.042) 6.272 1.818 ( 1.016 -0.066 9.284) 9.339 1.826 ( 0.172 -0.173 10.072) 10.075 2.121 ( -0.076 -0.403 -15.332) 15.338 2.128 ( -0.751 -0.501 -15.095) 15.122 2.765 ( -0.292 0.111 4.593) 4.604 2.770 ( -0.824 0.069 4.383) 4.460 2.799 ( 0.336 -1.683 0.942) 1.958 2.805 ( -0.327 -1.836 1.397) 2.330 3.008 ( 0.611 0.854 -0.097) 1.055 3.017 ( -0.191 0.870 -0.139) 0.901 3.065 ( 5.389 2.226 -3.606) 6.856 3.165 ( -4.702 0.751 -1.968) 5.152 3.973 ( 1.214 -0.952 2.834) 3.227 4.001 ( -1.712 -1.610 2.789) 3.647 4.898 ( 0.070 0.013 -2.898) 2.898 4.898 ( 0.024 -0.043 -2.892) 2.893 5.913 ( 1.353 0.689 1.586) 2.196 5.936 ( -1.041 0.001 1.896) 2.163 6.556 ( 0.139 0.054 -0.732) 0.747 6.559 ( -0.185 -0.040 -0.990) 1.008 6.919 ( -0.016 -0.042 2.566) 2.566 6.919 ( -0.050 -0.046 2.573) 2.574 ======================= Grid point 318 (70/70) ======================= q-point: ( 0.43 0.43 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 0.00e+00 0.00e+00 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.308 0.308 11.951) 11.959 1.817 ( 0.292 0.292 7.944) 7.955 1.824 ( 0.506 0.506 3.741) 3.809 1.824 ( 0.310 0.310 7.699) 7.712 2.118 ( 0.051 0.051 -15.604) 15.604 2.121 ( -0.259 -0.259 -15.524) 15.528 2.763 ( -0.221 -0.221 6.074) 6.082 2.766 ( -0.465 -0.465 5.951) 5.987 2.779 ( -0.283 -0.283 0.711) 0.816 2.781 ( -0.559 -0.559 0.911) 1.206 3.014 ( 0.192 0.192 0.027) 0.273 3.018 ( -0.297 -0.297 0.041) 0.422 3.125 ( 3.114 3.114 -3.491) 5.620 3.165 ( -0.994 -0.994 -2.735) 3.075 3.963 ( -0.035 -0.035 2.609) 2.610 3.974 ( -1.170 -1.170 2.591) 3.074 4.898 ( -0.010 -0.010 -2.808) 2.808 4.898 ( -0.002 -0.002 -2.798) 2.798 5.926 ( 0.580 0.580 1.634) 1.828 5.934 ( -0.273 -0.273 1.743) 1.786 6.557 ( 0.061 0.061 -0.739) 0.744 6.558 ( -0.054 -0.054 -0.830) 0.834 6.918 ( -0.012 -0.012 2.604) 2.604 6.918 ( -0.028 -0.028 2.607) 2.607 =================== 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 3/15288 10.0 48.238 48.238 140.089 -0.000 -0.000 0.000 3/15288 20.0 17.536 17.536 112.585 -0.000 -0.000 0.000 3/15288 30.0 8.083 8.083 63.940 -0.000 -0.000 0.000 3/15288 40.0 4.906 4.906 43.619 -0.000 -0.000 0.000 3/15288 50.0 3.507 3.507 33.273 0.000 -0.000 0.000 3/15288 60.0 2.743 2.743 27.027 0.000 -0.000 0.000 3/15288 70.0 2.263 2.263 22.832 0.000 -0.000 0.000 3/15288 80.0 1.934 1.934 19.810 0.000 -0.000 0.000 3/15288 90.0 1.692 1.692 17.523 0.000 -0.000 0.000 3/15288 100.0 1.507 1.507 15.726 0.000 -0.000 0.000 3/15288 110.0 1.360 1.360 14.276 0.000 -0.000 0.000 3/15288 120.0 1.241 1.241 13.077 0.000 -0.000 0.000 3/15288 130.0 1.141 1.141 12.070 0.000 -0.000 0.000 3/15288 140.0 1.057 1.057 11.210 0.000 -0.000 0.000 3/15288 150.0 0.985 0.985 10.467 0.000 -0.000 0.000 3/15288 160.0 0.922 0.922 9.818 0.000 -0.000 0.000 3/15288 170.0 0.867 0.867 9.247 0.000 -0.000 0.000 3/15288 180.0 0.818 0.818 8.739 0.000 -0.000 0.000 3/15288 190.0 0.775 0.775 8.284 0.000 -0.000 0.000 3/15288 200.0 0.736 0.736 7.876 0.000 -0.000 0.000 3/15288 210.0 0.700 0.700 7.506 0.000 -0.000 0.000 3/15288 220.0 0.668 0.668 7.169 0.000 -0.000 0.000 3/15288 230.0 0.639 0.639 6.862 0.000 -0.000 0.000 3/15288 240.0 0.613 0.613 6.581 0.000 -0.000 0.000 3/15288 250.0 0.588 0.588 6.321 0.000 -0.000 0.000 3/15288 260.0 0.566 0.566 6.082 0.000 -0.000 0.000 3/15288 270.0 0.545 0.545 5.860 0.000 -0.000 0.000 3/15288 280.0 0.525 0.525 5.654 0.000 -0.000 0.000 3/15288 290.0 0.507 0.507 5.461 0.000 -0.000 0.000 3/15288 300.0 0.490 0.490 5.282 0.000 -0.000 0.000 3/15288 310.0 0.475 0.475 5.114 0.000 -0.000 0.000 3/15288 320.0 0.460 0.460 4.957 0.000 -0.000 0.000 3/15288 330.0 0.446 0.446 4.809 0.000 -0.000 0.000 3/15288 340.0 0.433 0.433 4.669 0.000 -0.000 0.000 3/15288 350.0 0.421 0.421 4.538 0.000 -0.000 0.000 3/15288 360.0 0.409 0.409 4.413 0.000 -0.000 0.000 3/15288 370.0 0.398 0.398 4.296 0.000 -0.000 0.000 3/15288 380.0 0.388 0.388 4.184 0.000 -0.000 0.000 3/15288 390.0 0.378 0.378 4.078 0.000 -0.000 0.000 3/15288 400.0 0.368 0.368 3.978 0.000 -0.000 0.000 3/15288 410.0 0.359 0.359 3.882 0.000 -0.000 0.000 3/15288 420.0 0.351 0.351 3.791 0.000 -0.000 0.000 3/15288 430.0 0.343 0.343 3.704 0.000 -0.000 0.000 3/15288 440.0 0.335 0.335 3.621 0.000 -0.000 0.000 3/15288 450.0 0.328 0.328 3.541 0.000 -0.000 0.000 3/15288 460.0 0.321 0.321 3.465 0.000 -0.000 0.000 3/15288 470.0 0.314 0.314 3.392 0.000 -0.000 0.000 3/15288 480.0 0.307 0.307 3.323 0.000 -0.000 0.000 3/15288 490.0 0.301 0.301 3.256 0.000 -0.000 0.000 3/15288 500.0 0.295 0.295 3.191 0.000 -0.000 0.000 3/15288 510.0 0.289 0.289 3.129 0.000 -0.000 0.000 3/15288 520.0 0.284 0.284 3.070 0.000 -0.000 0.000 3/15288 530.0 0.278 0.278 3.013 0.000 -0.000 0.000 3/15288 540.0 0.273 0.273 2.957 0.000 -0.000 0.000 3/15288 550.0 0.268 0.268 2.904 0.000 -0.000 0.000 3/15288 560.0 0.264 0.264 2.853 0.000 -0.000 0.000 3/15288 570.0 0.259 0.259 2.803 0.000 -0.000 0.000 3/15288 580.0 0.255 0.255 2.756 0.000 -0.000 0.000 3/15288 590.0 0.250 0.250 2.709 0.000 -0.000 0.000 3/15288 600.0 0.246 0.246 2.665 0.000 -0.000 0.000 3/15288 610.0 0.242 0.242 2.622 0.000 -0.000 0.000 3/15288 620.0 0.238 0.238 2.580 0.000 -0.000 0.000 3/15288 630.0 0.235 0.235 2.539 0.000 -0.000 0.000 3/15288 640.0 0.231 0.231 2.500 0.000 -0.000 0.000 3/15288 650.0 0.227 0.227 2.462 0.000 -0.000 0.000 3/15288 660.0 0.224 0.224 2.425 0.000 -0.000 0.000 3/15288 670.0 0.221 0.221 2.389 0.000 -0.000 0.000 3/15288 680.0 0.217 0.217 2.354 0.000 -0.000 0.000 3/15288 690.0 0.214 0.214 2.320 0.000 -0.000 0.000 3/15288 700.0 0.211 0.211 2.288 0.000 -0.000 0.000 3/15288 710.0 0.208 0.208 2.256 0.000 -0.000 0.000 3/15288 720.0 0.205 0.205 2.225 0.000 -0.000 0.000 3/15288 730.0 0.203 0.203 2.194 0.000 -0.000 0.000 3/15288 740.0 0.200 0.200 2.165 0.000 -0.000 0.000 3/15288 750.0 0.197 0.197 2.136 0.000 -0.000 0.000 3/15288 760.0 0.195 0.195 2.109 0.000 -0.000 0.000 3/15288 770.0 0.192 0.192 2.081 0.000 -0.000 0.000 3/15288 780.0 0.190 0.190 2.055 0.000 -0.000 0.000 3/15288 790.0 0.187 0.187 2.029 0.000 -0.000 0.000 3/15288 800.0 0.185 0.185 2.004 0.000 -0.000 0.000 3/15288 810.0 0.183 0.183 1.980 0.000 -0.000 0.000 3/15288 820.0 0.180 0.180 1.956 0.000 -0.000 0.000 3/15288 830.0 0.178 0.178 1.932 0.000 -0.000 0.000 3/15288 840.0 0.176 0.176 1.909 0.000 -0.000 0.000 3/15288 850.0 0.174 0.174 1.887 0.000 -0.000 0.000 3/15288 860.0 0.172 0.172 1.865 0.000 -0.000 0.000 3/15288 870.0 0.170 0.170 1.844 0.000 -0.000 0.000 3/15288 880.0 0.168 0.168 1.823 0.000 -0.000 0.000 3/15288 890.0 0.166 0.166 1.803 0.000 -0.000 0.000 3/15288 900.0 0.164 0.164 1.783 0.000 -0.000 0.000 3/15288 910.0 0.163 0.163 1.764 0.000 -0.000 0.000 3/15288 920.0 0.161 0.161 1.745 0.000 -0.000 0.000 3/15288 930.0 0.159 0.159 1.726 0.000 -0.000 0.000 3/15288 940.0 0.158 0.158 1.708 0.000 -0.000 0.000 3/15288 950.0 0.156 0.156 1.690 0.000 -0.000 0.000 3/15288 960.0 0.154 0.154 1.673 0.000 -0.000 0.000 3/15288 970.0 0.153 0.153 1.655 0.000 -0.000 0.000 3/15288 980.0 0.151 0.151 1.639 0.000 -0.000 0.000 3/15288 990.0 0.150 0.150 1.622 0.000 -0.000 0.000 3/15288 1000.0 0.148 0.148 1.606 0.000 -0.000 0.000 3/15288 Thermal conductivity related properties were written into "kappa-m7713.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:53:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|