----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:28:03]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.654640915000000 3.654640915000000 5.416985520000000 b 3.654640915000000 -3.654640915000000 5.416985520000000 c 3.654640915000000 3.654640915000000 -5.416985520000000 Atomic positions (fractional): *1 Cl 0.28810828592659 0.28810828592659 0.00000000000000 35.453 2 Cl 0.71189171407341 0.71189171407341 0.00000000000000 35.453 *3 Cl 0.77441638567536 0.77441638567536 0.54883277135073 35.453 4 Cl 0.77441638567536 0.22558361432464 0.00000000000000 35.453 5 Cl 0.22558361432464 0.22558361432464 0.45116722864927 35.453 6 Cl 0.22558361432464 0.77441638567536 0.00000000000000 35.453 *7 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 8 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 *9 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 *10 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.309281830000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.309281830000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.833971040000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.28810828592659 35.453 > 1 2 Cl 0.50000000000000 0.50000000000000 0.21189171407341 35.453 > 2 *3 Cl 0.77441638567536 0.77441638567536 0.00000000000000 35.453 > 3 4 Cl 0.22558361432464 0.77441638567536 0.00000000000000 35.453 > 4 5 Cl 0.22558361432464 0.22558361432464 0.00000000000000 35.453 > 5 6 Cl 0.77441638567536 0.22558361432464 0.00000000000000 35.453 > 6 7 Cl 0.50000000000000 0.50000000000000 0.78810828592659 35.453 > 1 8 Cl 0.00000000000000 0.00000000000000 0.71189171407341 35.453 > 2 9 Cl 0.27441638567537 0.27441638567537 0.50000000000000 35.453 > 3 10 Cl 0.72558361432464 0.27441638567537 0.50000000000000 35.453 > 4 11 Cl 0.72558361432464 0.72558361432464 0.50000000000000 35.453 > 5 12 Cl 0.27441638567537 0.72558361432464 0.50000000000000 35.453 > 6 *13 Cs 0.50000000000000 0.00000000000000 0.25000000000000 132.905 > 7 14 Cs 0.00000000000000 0.50000000000000 0.25000000000000 132.905 > 8 15 Cs 0.00000000000000 0.50000000000000 0.75000000000000 132.905 > 7 16 Cs 0.50000000000000 0.00000000000000 0.75000000000000 132.905 > 8 *17 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 9 *18 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 10 19 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 9 20 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.618563660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.618563660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.833971040000000 Atomic positions (fractional): *1 Cl 0.00000000000000 0.00000000000000 0.28810828592659 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.28810828592659 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.28810828592659 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.28810828592659 35.453 > 1 5 Cl 0.25000000000000 0.25000000000000 0.21189171407341 35.453 > 2 6 Cl 0.75000000000000 0.25000000000000 0.21189171407341 35.453 > 2 7 Cl 0.25000000000000 0.75000000000000 0.21189171407341 35.453 > 2 8 Cl 0.75000000000000 0.75000000000000 0.21189171407341 35.453 > 2 *9 Cl 0.38720819283768 0.38720819283768 0.00000000000000 35.453 > 3 10 Cl 0.88720819283768 0.38720819283768 0.00000000000000 35.453 > 3 11 Cl 0.38720819283768 0.88720819283768 0.00000000000000 35.453 > 3 12 Cl 0.88720819283768 0.88720819283768 0.00000000000000 35.453 > 3 13 Cl 0.11279180716232 0.38720819283768 0.00000000000000 35.453 > 4 14 Cl 0.61279180716232 0.38720819283768 0.00000000000000 35.453 > 4 15 Cl 0.11279180716232 0.88720819283768 0.00000000000000 35.453 > 4 16 Cl 0.61279180716232 0.88720819283768 0.00000000000000 35.453 > 4 17 Cl 0.11279180716232 0.11279180716232 0.00000000000000 35.453 > 5 18 Cl 0.61279180716232 0.11279180716232 0.00000000000000 35.453 > 5 19 Cl 0.11279180716232 0.61279180716232 0.00000000000000 35.453 > 5 20 Cl 0.61279180716232 0.61279180716232 0.00000000000000 35.453 > 5 21 Cl 0.38720819283768 0.11279180716232 0.00000000000000 35.453 > 6 22 Cl 0.88720819283768 0.11279180716232 0.00000000000000 35.453 > 6 23 Cl 0.38720819283768 0.61279180716232 0.00000000000000 35.453 > 6 24 Cl 0.88720819283768 0.61279180716232 0.00000000000000 35.453 > 6 25 Cl 0.25000000000000 0.25000000000000 0.78810828592659 35.453 > 1 26 Cl 0.75000000000000 0.25000000000000 0.78810828592659 35.453 > 1 27 Cl 0.25000000000000 0.75000000000000 0.78810828592659 35.453 > 1 28 Cl 0.75000000000000 0.75000000000000 0.78810828592659 35.453 > 1 29 Cl 0.00000000000000 0.00000000000000 0.71189171407341 35.453 > 2 30 Cl 0.50000000000000 0.00000000000000 0.71189171407341 35.453 > 2 31 Cl 0.00000000000000 0.50000000000000 0.71189171407341 35.453 > 2 32 Cl 0.50000000000000 0.50000000000000 0.71189171407341 35.453 > 2 33 Cl 0.13720819283768 0.13720819283768 0.50000000000000 35.453 > 3 34 Cl 0.63720819283768 0.13720819283768 0.50000000000000 35.453 > 3 35 Cl 0.13720819283768 0.63720819283768 0.50000000000000 35.453 > 3 36 Cl 0.63720819283768 0.63720819283768 0.50000000000000 35.453 > 3 37 Cl 0.36279180716232 0.13720819283768 0.50000000000000 35.453 > 4 38 Cl 0.86279180716232 0.13720819283768 0.50000000000000 35.453 > 4 39 Cl 0.36279180716232 0.63720819283768 0.50000000000000 35.453 > 4 40 Cl 0.86279180716232 0.63720819283768 0.50000000000000 35.453 > 4 41 Cl 0.36279180716232 0.36279180716232 0.50000000000000 35.453 > 5 42 Cl 0.86279180716232 0.36279180716232 0.50000000000000 35.453 > 5 43 Cl 0.36279180716232 0.86279180716232 0.50000000000000 35.453 > 5 44 Cl 0.86279180716232 0.86279180716232 0.50000000000000 35.453 > 5 45 Cl 0.13720819283768 0.36279180716232 0.50000000000000 35.453 > 6 46 Cl 0.63720819283768 0.36279180716232 0.50000000000000 35.453 > 6 47 Cl 0.13720819283768 0.86279180716232 0.50000000000000 35.453 > 6 48 Cl 0.63720819283768 0.86279180716232 0.50000000000000 35.453 > 6 *49 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 7 50 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 7 51 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 7 52 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 7 53 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 8 54 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 8 55 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 8 56 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 8 57 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 7 58 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 7 59 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 7 60 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 7 61 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 8 62 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 8 63 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 8 64 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 8 *65 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 9 66 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 9 67 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 9 68 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 9 *69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 10 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 10 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 10 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 10 73 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 9 74 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 9 75 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 9 76 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 9 77 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 10 78 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 10 79 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 10 80 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.9861332 0.0000000 0.0000000 0.0000000 13.9861332 0.0000000 0.0000000 0.0000000 3.6811626 -------------------------- Born effective charges -------------------------- 1 Cl -1.0861397 0.0000000 0.0000000 0.0000000 -1.0861397 0.0000000 0.0000000 0.0000000 -1.4392444 2 Cl -1.0861397 0.0000000 0.0000000 0.0000000 -1.0861397 0.0000000 0.0000000 0.0000000 -1.4392444 3 Cl -0.3796460 -0.4092404 0.0000000 -0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 4 Cl -0.3796460 0.4092404 0.0000000 0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 5 Cl -0.3796460 -0.4092404 0.0000000 -0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 6 Cl -0.3796460 0.4092404 0.0000000 0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 7 Cs 1.3887158 0.0000000 0.0000000 0.0000000 1.3887158 0.0000000 0.0000000 0.0000000 1.3852656 8 Cs 1.3887158 0.0000000 0.0000000 0.0000000 1.3887158 0.0000000 0.0000000 0.0000000 1.3852656 9 Au -2.0348213 0.0000000 0.0000000 0.0000000 -2.0348213 0.0000000 0.0000000 0.0000000 1.7317179 10 Au 2.9482529 0.0000000 0.0000000 0.0000000 2.9482529 0.0000000 0.0000000 0.0000000 0.6844757 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 4512/4512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 319 Number of blocks in projector: 325 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (319, 308), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (56, 56), data: True |-- (59, 58), data: True |-- (83, 78), data: True |-- (119, 114), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 80 / 80 - Time: 0.121 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.127 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 240/240 Permutation basis: 4512/4512 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 319 Number of blocks in projector: 325 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 119 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 83 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 59 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 56 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (319, 308), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (56, 56), data: True |-- (59, 58), data: True |-- (83, 78), data: True |-- (119, 114), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:28:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:06]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.654640915000000 3.654640915000000 5.416985520000000 b 3.654640915000000 -3.654640915000000 5.416985520000000 c 3.654640915000000 3.654640915000000 -5.416985520000000 Atomic positions (fractional): 1 Cl 0.28810828592659 0.28810828592659 0.00000000000000 35.453 2 Cl 0.71189171407341 0.71189171407341 0.00000000000000 35.453 3 Cl 0.77441638567536 0.77441638567536 0.54883277135073 35.453 4 Cl 0.77441638567536 0.22558361432464 0.00000000000000 35.453 5 Cl 0.22558361432464 0.22558361432464 0.45116722864927 35.453 6 Cl 0.22558361432464 0.77441638567536 0.00000000000000 35.453 7 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 8 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 9 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 10 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.618563660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.618563660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.833971040000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.28810828592659 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.28810828592659 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.28810828592659 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.28810828592659 35.453 > 1 5 Cl 0.25000000000000 0.25000000000000 0.21189171407341 35.453 > 5 6 Cl 0.75000000000000 0.25000000000000 0.21189171407341 35.453 > 5 7 Cl 0.25000000000000 0.75000000000000 0.21189171407341 35.453 > 5 8 Cl 0.75000000000000 0.75000000000000 0.21189171407341 35.453 > 5 9 Cl 0.38720819283768 0.38720819283768 0.00000000000000 35.453 > 9 10 Cl 0.88720819283768 0.38720819283768 0.00000000000000 35.453 > 9 11 Cl 0.38720819283768 0.88720819283768 0.00000000000000 35.453 > 9 12 Cl 0.88720819283768 0.88720819283768 0.00000000000000 35.453 > 9 13 Cl 0.11279180716232 0.38720819283768 0.00000000000000 35.453 > 13 14 Cl 0.61279180716232 0.38720819283768 0.00000000000000 35.453 > 13 15 Cl 0.11279180716232 0.88720819283768 0.00000000000000 35.453 > 13 16 Cl 0.61279180716232 0.88720819283768 0.00000000000000 35.453 > 13 17 Cl 0.11279180716232 0.11279180716232 0.00000000000000 35.453 > 17 18 Cl 0.61279180716232 0.11279180716232 0.00000000000000 35.453 > 17 19 Cl 0.11279180716232 0.61279180716232 0.00000000000000 35.453 > 17 20 Cl 0.61279180716232 0.61279180716232 0.00000000000000 35.453 > 17 21 Cl 0.38720819283768 0.11279180716232 0.00000000000000 35.453 > 21 22 Cl 0.88720819283768 0.11279180716232 0.00000000000000 35.453 > 21 23 Cl 0.38720819283768 0.61279180716232 0.00000000000000 35.453 > 21 24 Cl 0.88720819283768 0.61279180716232 0.00000000000000 35.453 > 21 25 Cl 0.25000000000000 0.25000000000000 0.78810828592659 35.453 > 1 26 Cl 0.75000000000000 0.25000000000000 0.78810828592659 35.453 > 1 27 Cl 0.25000000000000 0.75000000000000 0.78810828592659 35.453 > 1 28 Cl 0.75000000000000 0.75000000000000 0.78810828592659 35.453 > 1 29 Cl 0.00000000000000 0.00000000000000 0.71189171407341 35.453 > 5 30 Cl 0.50000000000000 0.00000000000000 0.71189171407341 35.453 > 5 31 Cl 0.00000000000000 0.50000000000000 0.71189171407341 35.453 > 5 32 Cl 0.50000000000000 0.50000000000000 0.71189171407341 35.453 > 5 33 Cl 0.13720819283768 0.13720819283768 0.50000000000000 35.453 > 9 34 Cl 0.63720819283768 0.13720819283768 0.50000000000000 35.453 > 9 35 Cl 0.13720819283768 0.63720819283768 0.50000000000000 35.453 > 9 36 Cl 0.63720819283768 0.63720819283768 0.50000000000000 35.453 > 9 37 Cl 0.36279180716232 0.13720819283768 0.50000000000000 35.453 > 13 38 Cl 0.86279180716232 0.13720819283768 0.50000000000000 35.453 > 13 39 Cl 0.36279180716232 0.63720819283768 0.50000000000000 35.453 > 13 40 Cl 0.86279180716232 0.63720819283768 0.50000000000000 35.453 > 13 41 Cl 0.36279180716232 0.36279180716232 0.50000000000000 35.453 > 17 42 Cl 0.86279180716232 0.36279180716232 0.50000000000000 35.453 > 17 43 Cl 0.36279180716232 0.86279180716232 0.50000000000000 35.453 > 17 44 Cl 0.86279180716232 0.86279180716232 0.50000000000000 35.453 > 17 45 Cl 0.13720819283768 0.36279180716232 0.50000000000000 35.453 > 21 46 Cl 0.63720819283768 0.36279180716232 0.50000000000000 35.453 > 21 47 Cl 0.13720819283768 0.86279180716232 0.50000000000000 35.453 > 21 48 Cl 0.63720819283768 0.86279180716232 0.50000000000000 35.453 > 21 49 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 49 50 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 49 51 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 49 52 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 49 53 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 53 54 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 53 55 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 53 56 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 53 57 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 49 58 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 49 59 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 49 60 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 49 61 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 53 62 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 53 63 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 53 64 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 53 65 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 65 66 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 65 67 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 65 68 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 65 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 69 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 69 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 69 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 69 73 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 65 74 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 65 75 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 65 76 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 65 77 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 69 78 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 69 79 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 69 80 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.9861332 0.0000000 0.0000000 0.0000000 13.9861332 0.0000000 0.0000000 0.0000000 3.6811626 -------------------------- Born effective charges -------------------------- 1 Cl -1.0861397 0.0000000 0.0000000 0.0000000 -1.0861397 0.0000000 0.0000000 0.0000000 -1.4392444 2 Cl -1.0861397 0.0000000 0.0000000 0.0000000 -1.0861397 0.0000000 0.0000000 0.0000000 -1.4392444 3 Cl -0.3796460 -0.4092404 0.0000000 -0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 4 Cl -0.3796460 0.4092404 0.0000000 0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 5 Cl -0.3796460 -0.4092404 0.0000000 -0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 6 Cl -0.3796460 0.4092404 0.0000000 0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 7 Cs 1.3887158 0.0000000 0.0000000 0.0000000 1.3887158 0.0000000 0.0000000 0.0000000 1.3852656 8 Cs 1.3887158 0.0000000 0.0000000 0.0000000 1.3887158 0.0000000 0.0000000 0.0000000 1.3852656 9 Au -2.0348213 0.0000000 0.0000000 0.0000000 -2.0348213 0.0000000 0.0000000 0.0000000 1.7317179 10 Au 2.9482529 0.0000000 0.0000000 0.0000000 2.9482529 0.0000000 0.0000000 0.0000000 0.6844757 ---------------------------------------------------------------------------- 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[ 9, 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[ 49, 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[ 65, 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[ 69, 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: -0.00000007 (zxz) -0.00000007 (zxz) -0.00000007 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:28:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:28:11]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.654640915000000 3.654640915000000 5.416985520000000 b 3.654640915000000 -3.654640915000000 5.416985520000000 c 3.654640915000000 3.654640915000000 -5.416985520000000 Atomic positions (fractional): 1 Cl 0.28810828592659 0.28810828592659 0.00000000000000 35.453 2 Cl 0.71189171407341 0.71189171407341 0.00000000000000 35.453 3 Cl 0.77441638567536 0.77441638567536 0.54883277135073 35.453 4 Cl 0.77441638567536 0.22558361432464 0.00000000000000 35.453 5 Cl 0.22558361432464 0.22558361432464 0.45116722864927 35.453 6 Cl 0.22558361432464 0.77441638567536 0.00000000000000 35.453 7 Cs 0.25000000000000 0.75000000000000 0.50000000000000 132.905 8 Cs 0.75000000000000 0.25000000000000 0.50000000000000 132.905 9 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 10 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.618563660000000 0.000000000000000 0.000000000000000 b 0.000000000000000 14.618563660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.833971040000000 Atomic positions (fractional): 1 Cl 0.00000000000000 0.00000000000000 0.28810828592659 35.453 > 1 2 Cl 0.50000000000000 0.00000000000000 0.28810828592659 35.453 > 1 3 Cl 0.00000000000000 0.50000000000000 0.28810828592659 35.453 > 1 4 Cl 0.50000000000000 0.50000000000000 0.28810828592659 35.453 > 1 5 Cl 0.25000000000000 0.25000000000000 0.21189171407341 35.453 > 5 6 Cl 0.75000000000000 0.25000000000000 0.21189171407341 35.453 > 5 7 Cl 0.25000000000000 0.75000000000000 0.21189171407341 35.453 > 5 8 Cl 0.75000000000000 0.75000000000000 0.21189171407341 35.453 > 5 9 Cl 0.38720819283768 0.38720819283768 0.00000000000000 35.453 > 9 10 Cl 0.88720819283768 0.38720819283768 0.00000000000000 35.453 > 9 11 Cl 0.38720819283768 0.88720819283768 0.00000000000000 35.453 > 9 12 Cl 0.88720819283768 0.88720819283768 0.00000000000000 35.453 > 9 13 Cl 0.11279180716232 0.38720819283768 0.00000000000000 35.453 > 13 14 Cl 0.61279180716232 0.38720819283768 0.00000000000000 35.453 > 13 15 Cl 0.11279180716232 0.88720819283768 0.00000000000000 35.453 > 13 16 Cl 0.61279180716232 0.88720819283768 0.00000000000000 35.453 > 13 17 Cl 0.11279180716232 0.11279180716232 0.00000000000000 35.453 > 17 18 Cl 0.61279180716232 0.11279180716232 0.00000000000000 35.453 > 17 19 Cl 0.11279180716232 0.61279180716232 0.00000000000000 35.453 > 17 20 Cl 0.61279180716232 0.61279180716232 0.00000000000000 35.453 > 17 21 Cl 0.38720819283768 0.11279180716232 0.00000000000000 35.453 > 21 22 Cl 0.88720819283768 0.11279180716232 0.00000000000000 35.453 > 21 23 Cl 0.38720819283768 0.61279180716232 0.00000000000000 35.453 > 21 24 Cl 0.88720819283768 0.61279180716232 0.00000000000000 35.453 > 21 25 Cl 0.25000000000000 0.25000000000000 0.78810828592659 35.453 > 1 26 Cl 0.75000000000000 0.25000000000000 0.78810828592659 35.453 > 1 27 Cl 0.25000000000000 0.75000000000000 0.78810828592659 35.453 > 1 28 Cl 0.75000000000000 0.75000000000000 0.78810828592659 35.453 > 1 29 Cl 0.00000000000000 0.00000000000000 0.71189171407341 35.453 > 5 30 Cl 0.50000000000000 0.00000000000000 0.71189171407341 35.453 > 5 31 Cl 0.00000000000000 0.50000000000000 0.71189171407341 35.453 > 5 32 Cl 0.50000000000000 0.50000000000000 0.71189171407341 35.453 > 5 33 Cl 0.13720819283768 0.13720819283768 0.50000000000000 35.453 > 9 34 Cl 0.63720819283768 0.13720819283768 0.50000000000000 35.453 > 9 35 Cl 0.13720819283768 0.63720819283768 0.50000000000000 35.453 > 9 36 Cl 0.63720819283768 0.63720819283768 0.50000000000000 35.453 > 9 37 Cl 0.36279180716232 0.13720819283768 0.50000000000000 35.453 > 13 38 Cl 0.86279180716232 0.13720819283768 0.50000000000000 35.453 > 13 39 Cl 0.36279180716232 0.63720819283768 0.50000000000000 35.453 > 13 40 Cl 0.86279180716232 0.63720819283768 0.50000000000000 35.453 > 13 41 Cl 0.36279180716232 0.36279180716232 0.50000000000000 35.453 > 17 42 Cl 0.86279180716232 0.36279180716232 0.50000000000000 35.453 > 17 43 Cl 0.36279180716232 0.86279180716232 0.50000000000000 35.453 > 17 44 Cl 0.86279180716232 0.86279180716232 0.50000000000000 35.453 > 17 45 Cl 0.13720819283768 0.36279180716232 0.50000000000000 35.453 > 21 46 Cl 0.63720819283768 0.36279180716232 0.50000000000000 35.453 > 21 47 Cl 0.13720819283768 0.86279180716232 0.50000000000000 35.453 > 21 48 Cl 0.63720819283768 0.86279180716232 0.50000000000000 35.453 > 21 49 Cs 0.25000000000000 0.00000000000000 0.25000000000000 132.905 > 49 50 Cs 0.75000000000000 0.00000000000000 0.25000000000000 132.905 > 49 51 Cs 0.25000000000000 0.50000000000000 0.25000000000000 132.905 > 49 52 Cs 0.75000000000000 0.50000000000000 0.25000000000000 132.905 > 49 53 Cs 0.00000000000000 0.25000000000000 0.25000000000000 132.905 > 53 54 Cs 0.50000000000000 0.25000000000000 0.25000000000000 132.905 > 53 55 Cs 0.00000000000000 0.75000000000000 0.25000000000000 132.905 > 53 56 Cs 0.50000000000000 0.75000000000000 0.25000000000000 132.905 > 53 57 Cs 0.00000000000000 0.25000000000000 0.75000000000000 132.905 > 49 58 Cs 0.50000000000000 0.25000000000000 0.75000000000000 132.905 > 49 59 Cs 0.00000000000000 0.75000000000000 0.75000000000000 132.905 > 49 60 Cs 0.50000000000000 0.75000000000000 0.75000000000000 132.905 > 49 61 Cs 0.25000000000000 0.00000000000000 0.75000000000000 132.905 > 53 62 Cs 0.75000000000000 0.00000000000000 0.75000000000000 132.905 > 53 63 Cs 0.25000000000000 0.50000000000000 0.75000000000000 132.905 > 53 64 Cs 0.75000000000000 0.50000000000000 0.75000000000000 132.905 > 53 65 Au 0.25000000000000 0.25000000000000 0.00000000000000 196.967 > 65 66 Au 0.75000000000000 0.25000000000000 0.00000000000000 196.967 > 65 67 Au 0.25000000000000 0.75000000000000 0.00000000000000 196.967 > 65 68 Au 0.75000000000000 0.75000000000000 0.00000000000000 196.967 > 65 69 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 69 70 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 69 71 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 69 72 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 69 73 Au 0.00000000000000 0.00000000000000 0.50000000000000 196.967 > 65 74 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 65 75 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 65 76 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 65 77 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 69 78 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 69 79 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 69 80 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.9861332 0.0000000 0.0000000 0.0000000 13.9861332 0.0000000 0.0000000 0.0000000 3.6811626 -------------------------- Born effective charges -------------------------- 1 Cl -1.0861397 0.0000000 0.0000000 0.0000000 -1.0861397 0.0000000 0.0000000 0.0000000 -1.4392444 2 Cl -1.0861397 0.0000000 0.0000000 0.0000000 -1.0861397 0.0000000 0.0000000 0.0000000 -1.4392444 3 Cl -0.3796460 -0.4092404 0.0000000 -0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 4 Cl -0.3796460 0.4092404 0.0000000 0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 5 Cl -0.3796460 -0.4092404 0.0000000 -0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 6 Cl -0.3796460 0.4092404 0.0000000 0.4092404 -0.3796460 0.0000000 0.0000000 0.0000000 -0.5770590 7 Cs 1.3887158 0.0000000 0.0000000 0.0000000 1.3887158 0.0000000 0.0000000 0.0000000 1.3852656 8 Cs 1.3887158 0.0000000 0.0000000 0.0000000 1.3887158 0.0000000 0.0000000 0.0000000 1.3852656 9 Au -2.0348213 0.0000000 0.0000000 0.0000000 -2.0348213 0.0000000 0.0000000 0.0000000 1.7317179 10 Au 2.9482529 0.0000000 0.0000000 0.0000000 2.9482529 0.0000000 0.0000000 0.0000000 0.6844757 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000007 (zxz) -0.00000007 (zxz) -0.00000007 (zzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] 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: 0.63, Number of G-points: 299, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.107 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.130 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.256 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.512 ( 0.000 0.000 0.000) 0.000 1.539 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.544 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.265 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 4.332 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 7.478 ( 0.000 0.000 0.000) 0.000 8.227 ( 0.000 0.000 0.000) 0.000 9.649 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.671 ( 0.000 0.000 0.000) 0.000 9.907 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 6.499 6.499 0.000) 9.191 0.295 ( 6.513 6.513 0.000) 9.210 0.749 ( 15.862 15.862 0.000) 22.432 1.030 ( -0.271 -0.271 0.000) 0.383 1.053 ( -2.423 -2.423 0.000) 3.426 1.109 ( -1.243 -1.243 0.000) 1.758 1.112 ( -0.911 -0.911 0.000) 1.288 1.163 ( 1.267 1.267 0.000) 1.792 1.307 ( 3.440 3.440 0.000) 4.865 1.329 ( 2.149 2.149 0.000) 3.040 1.447 ( 2.061 2.061 0.000) 2.915 1.508 ( -0.547 -0.547 0.000) 0.774 1.516 ( 0.188 0.188 0.000) 0.266 1.544 ( 2.479 2.479 0.000) 3.505 1.801 ( -0.701 -0.701 0.000) 0.992 2.398 ( -5.256 -5.256 0.000) 7.433 2.590 ( 2.216 2.216 0.000) 3.134 3.013 ( 1.618 1.618 0.000) 2.288 3.264 ( 0.029 0.029 0.000) 0.042 3.337 ( -0.488 -0.488 0.000) 0.691 3.890 ( 1.648 1.648 0.000) 2.330 4.277 ( -1.726 -1.726 0.000) 2.441 4.532 ( -0.181 -0.181 0.000) 0.256 4.584 ( 1.573 1.573 0.000) 2.225 7.424 ( -1.792 -1.792 0.000) 2.534 8.263 ( 2.344 2.344 0.000) 3.314 9.325 ( -8.791 -8.791 0.000) 12.432 9.616 ( -2.023 -2.023 0.000) 2.861 9.840 ( 0.949 0.949 0.000) 1.342 9.910 ( 0.154 0.154 0.000) 0.218 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 2.096 2.096 0.000) 2.963 0.502 ( 5.922 5.922 0.000) 8.375 0.948 ( -2.537 -2.537 0.000) 3.588 0.954 ( -2.801 -2.801 0.000) 3.961 1.026 ( -2.390 -2.390 0.000) 3.380 1.065 ( -1.359 -1.359 0.000) 1.923 1.132 ( -2.550 -2.550 0.000) 3.607 1.219 ( 1.484 1.484 0.000) 2.098 1.277 ( 0.573 0.573 0.000) 0.810 1.481 ( 3.646 3.646 0.000) 5.156 1.525 ( 0.243 0.243 0.000) 0.344 1.541 ( 3.016 3.016 0.000) 4.265 1.546 ( 1.925 1.925 0.000) 2.722 1.726 ( 5.530 5.530 0.000) 7.820 1.784 ( 0.908 0.908 0.000) 1.285 2.233 ( -2.868 -2.868 0.000) 4.055 2.697 ( 2.928 2.928 0.000) 4.141 3.037 ( -0.431 -0.431 0.000) 0.609 3.270 ( 0.230 0.230 0.000) 0.325 3.359 ( 1.773 1.773 0.000) 2.508 3.915 ( -0.636 -0.636 0.000) 0.900 4.235 ( -0.271 -0.271 0.000) 0.384 4.529 ( 0.049 0.049 0.000) 0.070 4.594 ( -1.245 -1.245 0.000) 1.760 7.436 ( 2.954 2.954 0.000) 4.178 8.433 ( 6.036 6.036 0.000) 8.537 9.127 ( -0.408 -0.408 0.000) 0.577 9.581 ( 0.685 0.685 0.000) 0.969 9.806 ( -2.043 -2.043 0.000) 2.890 9.918 ( 0.249 0.249 0.000) 0.352 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( -6.702 -6.702 0.000) 9.478 0.620 ( -15.872 -15.872 0.000) 22.446 0.706 ( 4.288 4.288 0.000) 6.064 0.854 ( -2.547 -2.547 0.000) 3.602 0.907 ( -0.111 -0.111 0.000) 0.157 0.928 ( -1.526 -1.526 0.000) 2.159 1.021 ( -0.701 -0.701 0.000) 0.991 1.264 ( 0.661 0.661 0.000) 0.935 1.368 ( 0.510 0.510 0.000) 0.722 1.533 ( 0.120 0.120 0.000) 0.170 1.557 ( 1.459 1.459 0.000) 2.064 1.604 ( 1.187 1.187 0.000) 1.679 1.703 ( 2.717 2.717 0.000) 3.843 1.820 ( 1.888 1.888 0.000) 2.670 1.912 ( 0.986 0.986 0.000) 1.394 2.207 ( 1.530 1.530 0.000) 2.164 2.788 ( 1.356 1.356 0.000) 1.917 2.991 ( -1.410 -1.410 0.000) 1.994 3.278 ( 0.143 0.143 0.000) 0.202 3.436 ( 1.409 1.409 0.000) 1.992 3.866 ( -1.159 -1.159 0.000) 1.639 4.258 ( 1.097 1.097 0.000) 1.552 4.510 ( -2.224 -2.224 0.000) 3.145 4.533 ( 0.109 0.109 0.000) 0.154 7.589 ( 3.125 3.125 0.000) 4.419 8.652 ( 3.726 3.726 0.000) 5.269 9.243 ( 4.195 4.195 0.000) 5.933 9.641 ( 1.461 1.461 0.000) 2.066 9.707 ( -2.571 -2.571 0.000) 3.635 9.926 ( 0.123 0.123 0.000) 0.174 ======================= Grid point 7 (5/60) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 0.000 5.094 1.467) 5.301 0.841 ( 0.000 3.114 8.040) 8.622 1.013 ( -0.000 -2.576 -0.728) 2.677 1.018 ( -0.000 -0.874 -3.637) 3.740 1.098 ( -0.000 -0.283 -0.074) 0.293 1.143 ( 0.000 -0.092 5.746) 5.747 1.209 ( 0.000 -0.654 1.471) 1.610 1.262 ( 0.000 4.937 6.349) 8.043 1.273 ( -0.000 0.729 -0.887) 1.148 1.469 ( 0.000 2.848 -1.039) 3.031 1.479 ( 0.000 -0.357 0.640) 0.733 1.492 ( -0.000 1.458 -9.932) 10.039 1.556 ( -0.000 1.774 -1.070) 2.072 1.726 ( 0.000 2.007 3.355) 3.909 1.824 ( 0.000 1.016 3.593) 3.733 2.184 ( -0.000 -3.438 -2.693) 4.367 2.372 ( -0.000 -1.328 -2.910) 3.199 3.125 ( 0.000 1.318 0.094) 1.321 3.229 ( 0.000 -0.555 0.332) 0.647 3.332 ( 0.000 -0.188 0.204) 0.278 3.973 ( 0.000 0.941 -0.041) 0.942 4.205 ( -0.000 -1.159 0.309) 1.200 4.585 ( 0.000 0.527 0.035) 0.528 4.630 ( 0.000 0.623 0.107) 0.632 7.315 ( -0.000 -1.805 0.238) 1.820 8.430 ( 0.000 3.363 2.367) 4.112 8.820 ( -0.000 -8.203 -1.853) 8.410 9.482 ( -0.000 -1.999 0.014) 1.999 9.847 ( -0.000 -0.194 -0.435) 0.476 9.931 ( 0.000 -0.404 0.263) 0.482 ======================= Grid point 8 (6/60) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 0.303 -3.151 -2.129) 3.815 0.891 ( 0.032 1.004 3.069) 3.230 0.927 ( -5.836 -2.574 0.123) 6.380 0.996 ( -0.986 1.844 -0.300) 2.113 1.020 ( -5.559 0.026 -0.236) 5.564 1.124 ( -3.047 -1.562 8.263) 8.945 1.197 ( 1.357 -0.035 1.386) 1.940 1.215 ( -1.919 -1.922 5.844) 6.444 1.363 ( 3.958 1.516 -1.257) 4.421 1.459 ( 1.036 -2.716 -4.098) 5.025 1.497 ( -2.682 -1.971 0.763) 3.414 1.527 ( 2.463 0.538 -3.951) 4.687 1.552 ( 1.413 0.555 -5.519) 5.724 1.757 ( -0.751 1.974 1.662) 2.687 1.831 ( -1.561 0.414 -2.287) 2.800 2.223 ( 5.969 1.719 1.851) 6.481 2.374 ( 2.323 -1.520 -2.124) 3.495 3.104 ( -2.266 -0.880 -0.179) 2.438 3.260 ( 2.593 0.070 0.813) 2.718 3.345 ( 1.615 -0.242 0.057) 1.634 3.954 ( -1.883 -0.415 -0.147) 1.934 4.219 ( 0.887 1.584 -0.236) 1.831 4.568 ( -1.748 -1.328 0.165) 2.201 4.618 ( -1.425 0.726 -0.315) 1.630 7.380 ( 5.718 1.253 -0.282) 5.860 8.514 ( 4.200 -0.132 -1.534) 4.473 8.851 ( 6.034 3.657 1.217) 7.160 9.516 ( 3.270 1.523 -0.072) 3.608 9.826 ( -1.570 -0.395 0.214) 1.633 9.933 ( 0.064 0.404 0.055) 0.412 ======================= Grid point 9 (7/60) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( -1.764 1.764 -3.925) 4.651 0.877 ( 0.734 -0.734 -2.493) 2.701 0.910 ( -0.849 0.849 1.289) 1.762 0.971 ( -1.246 1.246 0.986) 2.020 1.034 ( -4.080 4.080 3.436) 6.715 1.034 ( -1.947 1.947 0.907) 2.899 1.178 ( -0.505 0.505 13.055) 13.075 1.231 ( 0.293 -0.293 1.846) 1.892 1.400 ( 2.768 -2.768 1.983) 4.388 1.412 ( 2.283 -2.283 -3.791) 4.979 1.503 ( 1.918 -1.918 -4.870) 5.574 1.551 ( 2.090 -2.090 -0.427) 2.986 1.574 ( 0.766 -0.766 -8.358) 8.428 1.780 ( -1.941 1.941 2.823) 3.938 1.793 ( 0.144 -0.144 -5.795) 5.799 2.354 ( 3.503 -3.503 -6.026) 7.801 2.377 ( 0.646 -0.646 7.097) 7.156 3.053 ( -0.639 0.639 -0.423) 0.998 3.291 ( 1.387 -1.387 2.322) 3.040 3.363 ( 1.518 -1.518 -1.163) 2.442 3.924 ( -1.015 1.015 -0.273) 1.462 4.263 ( -0.803 0.803 -0.668) 1.317 4.510 ( -0.392 0.392 0.460) 0.720 4.614 ( -1.153 1.153 -0.547) 1.720 7.472 ( 2.702 -2.702 -0.732) 3.891 8.563 ( 3.621 -3.621 -3.119) 5.996 8.991 ( 0.368 -0.368 2.892) 2.939 9.591 ( 0.805 -0.805 -0.229) 1.162 9.789 ( -1.158 1.158 0.273) 1.660 9.939 ( -0.319 0.319 0.031) 0.452 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.622 ( -10.743 -4.603 4.495) 12.522 0.774 ( -3.313 0.956 7.537) 8.288 0.967 ( -0.325 -2.074 -2.089) 2.961 1.036 ( 0.366 -0.871 -1.966) 2.181 1.077 ( 3.257 -2.594 -0.632) 4.212 1.107 ( -6.783 2.046 1.187) 7.184 1.177 ( -3.119 0.704 3.346) 4.628 1.226 ( 1.071 1.106 8.053) 8.199 1.307 ( 0.801 4.553 1.138) 4.761 1.421 ( -5.354 1.229 -3.698) 6.622 1.454 ( -2.485 -0.343 2.358) 3.443 1.498 ( -0.730 0.909 -10.276) 10.342 1.518 ( 0.563 0.912 1.048) 1.499 1.685 ( -1.236 -0.685 6.010) 6.174 1.801 ( -0.394 -0.545 3.586) 3.649 2.265 ( 3.085 -0.695 -0.635) 3.225 2.454 ( 1.635 4.169 -6.084) 7.555 3.065 ( -2.321 -1.214 0.354) 2.643 3.277 ( 1.016 2.462 0.196) 2.671 3.330 ( -1.143 -0.089 0.011) 1.146 3.937 ( -0.833 -0.804 0.391) 1.222 4.253 ( 2.660 0.149 0.801) 2.782 4.542 ( -1.341 -1.807 -0.149) 2.255 4.614 ( -0.437 0.150 0.423) 0.627 7.403 ( 2.077 2.230 0.797) 3.150 8.415 ( -2.759 3.560 4.117) 6.102 9.051 ( 10.086 -0.018 -3.137) 10.562 9.564 ( 3.129 1.234 0.112) 3.365 9.828 ( -0.449 -1.468 -0.798) 1.730 9.943 ( 0.971 -0.455 0.657) 1.258 ======================= Grid point 14 (9/60) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( -0.000 -13.784 -4.416) 14.474 0.435 ( -0.000 -8.764 -12.117) 14.955 0.583 ( -0.000 -16.207 -12.702) 20.592 1.027 ( 0.000 -1.302 4.337) 4.528 1.033 ( 0.000 -1.371 1.434) 1.984 1.124 ( -0.000 -3.698 1.348) 3.936 1.168 ( -0.000 0.852 -1.487) 1.713 1.170 ( -0.000 3.601 -6.808) 7.702 1.260 ( -0.000 0.093 -0.359) 0.371 1.262 ( 0.000 -4.515 3.423) 5.665 1.409 ( -0.000 -1.570 -0.502) 1.649 1.520 ( 0.000 1.983 -0.636) 2.082 1.568 ( -0.000 -0.937 -4.578) 4.673 1.605 ( -0.000 -0.529 -3.006) 3.052 1.767 ( 0.000 0.870 2.714) 2.850 2.457 ( 0.000 5.121 2.976) 5.922 2.502 ( 0.000 1.281 2.993) 3.256 3.002 ( -0.000 -3.614 -0.351) 3.631 3.262 ( -0.000 1.022 -0.693) 1.235 3.332 ( 0.000 -1.278 1.334) 1.848 3.910 ( -0.000 1.302 -3.031) 3.299 4.303 ( 0.000 3.219 -0.777) 3.312 4.541 ( -0.000 -1.094 -0.093) 1.098 4.563 ( -0.000 -2.232 -0.074) 2.233 7.449 ( 0.000 3.410 -0.598) 3.462 8.273 ( -0.000 -0.977 -3.549) 3.681 9.391 ( 0.000 14.136 2.700) 14.392 9.634 ( 0.000 3.568 -0.034) 3.568 9.819 ( -0.000 -4.540 0.889) 4.626 9.958 ( -0.000 3.937 -3.805) 5.475 ======================= Grid point 16 (10/60) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 12.714 -4.877 -2.694) 13.881 0.566 ( 4.525 2.500 -13.815) 14.751 1.003 ( 0.439 -1.889 1.506) 2.455 1.043 ( 1.401 0.655 -3.909) 4.204 1.063 ( 6.342 2.523 -0.871) 6.880 1.075 ( -0.070 -0.822 -1.407) 1.631 1.084 ( -2.085 -1.846 -0.165) 2.790 1.189 ( 1.293 0.403 -0.130) 1.360 1.288 ( -2.511 2.732 -0.518) 3.747 1.435 ( 4.887 1.675 -0.160) 5.169 1.473 ( 4.262 1.135 2.416) 5.029 1.505 ( 0.560 1.235 -0.038) 1.357 1.580 ( 1.448 -0.960 -4.248) 4.590 1.649 ( 2.420 2.023 1.148) 3.357 1.750 ( 0.328 0.053 0.943) 1.000 2.288 ( -4.277 -3.512 1.396) 5.707 2.554 ( -1.520 5.869 4.246) 7.402 3.061 ( 2.595 -1.276 -0.163) 2.896 3.263 ( -0.978 2.048 -1.013) 2.485 3.334 ( 0.539 0.073 0.237) 0.593 3.930 ( 1.524 -0.618 -0.290) 1.670 4.241 ( -2.318 0.165 -0.521) 2.382 4.545 ( 1.382 -1.531 0.094) 2.065 4.608 ( 0.497 0.041 -0.240) 0.554 7.391 ( -1.848 2.043 -0.519) 2.803 8.352 ( 3.846 4.070 -2.491) 6.129 9.102 ( -10.596 0.301 2.155) 10.817 9.562 ( -3.086 1.136 -0.062) 3.289 9.842 ( 0.143 -1.789 0.707) 1.929 9.926 ( -0.252 -0.156 -0.996) 1.039 ======================= Grid point 17 (11/60) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 8.599 -12.572 -0.882) 15.257 0.718 ( 4.759 2.757 -8.214) 9.885 0.913 ( -3.770 -5.377 0.797) 6.616 0.954 ( -4.561 -6.362 -3.839) 8.719 0.967 ( -2.134 -2.818 -1.121) 3.709 0.990 ( -2.975 -8.667 -0.242) 9.167 1.034 ( -1.830 -2.097 -0.144) 2.787 1.246 ( -0.621 2.788 -2.172) 3.588 1.351 ( 2.579 3.505 -1.891) 4.745 1.512 ( 0.970 0.913 1.267) 1.839 1.549 ( 0.117 1.368 1.641) 2.140 1.587 ( 2.318 0.837 -2.663) 3.628 1.619 ( 3.066 3.864 -1.210) 5.079 1.718 ( 1.380 1.788 6.873) 7.234 1.856 ( 3.122 3.004 0.504) 4.362 2.211 ( 0.229 0.943 -2.294) 2.491 2.639 ( -2.662 6.284 5.746) 8.922 3.045 ( 0.705 -3.348 0.115) 3.424 3.290 ( -0.623 1.833 -2.378) 3.067 3.386 ( 1.382 2.637 0.569) 3.031 3.906 ( -0.180 -2.657 0.050) 2.664 4.233 ( -0.038 1.457 -0.194) 1.471 4.545 ( 1.397 -1.488 0.286) 2.061 4.564 ( -1.697 -2.633 -0.241) 3.142 7.494 ( 2.049 6.481 -0.402) 6.809 8.558 ( 4.613 6.328 -1.214) 7.925 9.076 ( -2.795 9.341 1.548) 9.872 9.589 ( 0.195 3.815 -0.040) 3.820 9.779 ( -0.535 -3.891 0.130) 3.930 9.927 ( 0.191 0.152 -0.354) 0.430 ======================= Grid point 18 (12/60) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 7.145 -7.145 3.261) 10.618 0.521 ( 18.069 -18.069 0.584) 25.560 0.842 ( 0.745 -0.744 -1.749) 2.042 0.889 ( -1.294 1.294 -10.612) 10.769 0.911 ( 0.961 -0.961 -2.268) 2.643 0.930 ( 1.157 -1.157 -0.055) 1.638 1.005 ( -0.625 0.625 0.026) 0.885 1.269 ( -2.443 2.443 -2.785) 4.438 1.385 ( -0.237 0.237 -1.853) 1.883 1.540 ( -0.827 0.827 1.847) 2.186 1.571 ( -0.174 0.174 0.549) 0.602 1.626 ( 1.909 -1.909 -2.226) 3.499 1.701 ( -2.852 2.852 0.020) 4.033 1.772 ( -0.497 0.497 7.009) 7.044 1.884 ( -0.083 0.083 3.189) 3.192 2.273 ( -0.093 0.093 -4.859) 4.861 2.676 ( -4.847 4.847 6.377) 9.362 3.001 ( 2.075 -2.075 0.369) 2.957 3.303 ( -1.192 1.192 -3.047) 3.483 3.435 ( -0.912 0.912 0.663) 1.451 3.868 ( 1.426 -1.426 0.137) 2.021 4.266 ( -0.397 0.397 0.081) 0.567 4.491 ( 0.123 -0.123 -0.459) 0.491 4.550 ( 1.832 -1.832 0.466) 2.632 7.601 ( -2.267 2.267 -0.195) 3.212 8.680 ( -1.295 1.295 -0.212) 1.843 9.193 ( -7.652 7.652 0.406) 10.829 9.659 ( -1.525 1.525 0.195) 2.165 9.701 ( 3.258 -3.258 0.027) 4.608 9.932 ( 0.027 -0.027 -0.317) 0.320 ======================= Grid point 22 (13/60) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 4.788 15.240) 15.974 0.622 ( 0.000 10.401 2.122) 10.615 0.952 ( 0.000 17.157 2.898) 17.400 1.051 ( -0.000 0.588 -2.276) 2.351 1.061 ( 0.000 0.714 -0.358) 0.799 1.075 ( 0.000 -3.117 4.096) 5.147 1.132 ( -0.000 -2.555 1.114) 2.788 1.183 ( 0.000 1.027 1.140) 1.534 1.273 ( -0.000 1.249 -1.138) 1.690 1.370 ( 0.000 5.461 -0.625) 5.496 1.480 ( 0.000 -1.593 0.851) 1.806 1.494 ( 0.000 5.668 -2.142) 6.059 1.599 ( 0.000 2.301 4.149) 4.745 1.626 ( 0.000 1.662 0.404) 1.710 1.755 ( -0.000 -0.457 -1.532) 1.598 2.342 ( -0.000 -6.054 -2.781) 6.662 2.471 ( -0.000 -1.773 -3.075) 3.550 3.075 ( 0.000 3.414 0.141) 3.417 3.238 ( -0.000 -1.213 0.603) 1.355 3.335 ( -0.000 -0.444 -0.028) 0.445 3.937 ( 0.000 2.402 0.417) 2.438 4.238 ( -0.000 -2.951 0.526) 2.998 4.566 ( 0.000 1.273 0.062) 1.274 4.603 ( 0.000 1.740 0.151) 1.746 7.370 ( -0.000 -4.097 0.414) 4.118 8.309 ( 0.000 2.926 2.702) 3.983 9.099 ( -0.000 -14.814 -2.032) 14.952 9.549 ( -0.000 -4.471 0.024) 4.471 9.861 ( -0.000 0.501 -0.889) 1.020 9.928 ( 0.000 -0.461 1.250) 1.332 ======================= Grid point 23 (14/60) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 2.238 4.594 11.493) 12.578 0.773 ( -2.751 8.914 1.556) 9.458 0.978 ( -1.555 -2.393 4.663) 5.467 1.017 ( -1.100 -2.640 -0.777) 2.964 1.030 ( -5.477 -1.196 0.549) 5.633 1.053 ( -2.583 -0.317 -1.361) 2.937 1.189 ( -0.040 -0.751 0.623) 0.977 1.228 ( -3.483 -3.688 1.074) 5.185 1.274 ( 2.462 8.593 0.215) 8.941 1.494 ( 1.476 0.564 -0.443) 1.641 1.502 ( 3.345 1.325 -0.030) 3.598 1.555 ( -1.478 1.662 -1.418) 2.638 1.624 ( -1.611 3.240 3.261) 4.871 1.690 ( 1.207 1.337 -5.831) 6.103 1.788 ( 3.099 3.724 1.770) 5.158 2.215 ( -1.182 -2.959 -0.569) 3.237 2.507 ( 6.304 -2.991 -4.277) 8.184 3.102 ( -2.191 1.347 -0.076) 2.573 3.247 ( 2.231 -0.645 1.072) 2.558 3.341 ( 1.733 0.230 0.192) 1.758 3.954 ( -1.968 0.767 -0.094) 2.114 4.209 ( 0.891 -0.643 0.224) 1.121 4.573 ( -1.160 1.009 -0.064) 1.538 4.609 ( -1.839 0.001 0.091) 1.841 7.369 ( 5.439 -0.208 0.239) 5.448 8.441 ( 4.827 5.153 1.556) 7.230 8.916 ( 6.282 -7.696 -1.447) 10.039 9.515 ( 3.186 -1.337 -0.002) 3.456 9.837 ( -1.908 -0.599 -0.305) 2.023 9.925 ( 0.083 0.143 0.361) 0.397 ======================= Grid point 24 (15/60) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( -14.244 -2.615 -1.643) 14.575 0.798 ( 2.303 2.016 8.366) 8.908 0.853 ( -8.318 5.676 0.728) 10.097 0.903 ( -1.575 -2.571 4.939) 5.787 0.962 ( -1.940 0.875 -0.474) 2.180 0.983 ( -5.492 1.428 -0.738) 5.722 1.007 ( -4.807 0.374 1.150) 4.956 1.211 ( 3.073 -2.504 3.014) 4.979 1.388 ( -0.826 0.856 1.452) 1.878 1.508 ( 1.709 -1.700 -1.814) 3.017 1.550 ( 4.210 0.484 -1.683) 4.560 1.614 ( 2.735 -0.672 -0.028) 2.817 1.664 ( -1.115 2.159 3.051) 3.900 1.741 ( 2.114 0.854 -6.870) 7.238 1.885 ( 0.189 0.028 -2.816) 2.823 2.240 ( 2.863 2.317 3.994) 5.433 2.560 ( 6.444 -4.947 -5.399) 9.754 3.054 ( -3.040 0.190 -0.389) 3.070 3.271 ( 1.868 -1.225 2.406) 3.283 3.398 ( 2.654 -0.266 -0.460) 2.707 3.911 ( -2.640 0.643 -0.160) 2.722 4.246 ( 1.373 1.369 -0.136) 1.944 4.519 ( -2.384 -1.810 0.321) 3.011 4.590 ( -2.043 2.128 -0.366) 2.973 7.512 ( 6.348 -0.325 -0.054) 6.357 8.620 ( 4.435 1.439 -0.120) 4.665 9.003 ( 10.146 -3.982 0.070) 10.899 9.597 ( 4.153 0.427 -0.143) 4.178 9.776 ( -3.387 0.138 -0.059) 3.390 9.931 ( 0.041 0.206 0.251) 0.327 ======================= Grid point 28 (16/60) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( -5.431 5.431 4.944) 9.134 0.490 ( -3.145 3.145 16.314) 16.909 0.784 ( -14.439 14.439 4.880) 20.995 1.006 ( 0.149 -0.149 -2.205) 2.215 1.078 ( -0.452 0.452 -1.902) 2.006 1.106 ( 1.633 -1.633 2.656) 3.520 1.132 ( 2.257 -2.257 0.526) 3.235 1.159 ( -0.623 0.623 1.924) 2.116 1.304 ( -2.912 2.912 -0.229) 4.125 1.345 ( -4.581 4.581 0.083) 6.479 1.384 ( -0.636 0.636 -1.919) 2.119 1.513 ( 0.616 -0.616 0.663) 1.095 1.564 ( -0.215 0.215 4.615) 4.625 1.615 ( -0.939 0.939 2.291) 2.648 1.756 ( 0.685 -0.685 -2.770) 2.935 2.378 ( 4.926 -4.926 -2.038) 7.259 2.553 ( -1.885 1.885 -3.810) 4.650 3.016 ( -1.586 1.586 0.338) 2.268 3.276 ( -0.224 0.224 1.083) 1.129 3.325 ( 0.034 -0.034 -1.128) 1.129 3.907 ( -0.456 0.456 1.553) 1.682 4.284 ( 1.790 -1.790 0.725) 2.633 4.532 ( 0.195 -0.195 -0.063) 0.283 4.587 ( -1.594 1.594 0.246) 2.268 7.430 ( 1.791 -1.791 0.592) 2.601 8.293 ( -2.068 2.068 3.201) 4.336 9.298 ( 8.475 -8.475 -2.599) 12.263 9.617 ( 2.008 -2.008 0.068) 2.841 9.831 ( -0.925 0.925 -0.847) 1.558 9.938 ( 1.081 -1.081 2.339) 2.795 ======================= Grid point 29 (17/60) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.000 -8.461 -3.683) 9.228 0.762 ( -0.000 -5.758 -7.666) 9.587 1.011 ( 0.000 -2.741 2.012) 3.400 1.012 ( 0.000 -2.245 2.337) 3.241 1.062 ( -0.000 -8.678 -6.108) 10.612 1.140 ( 0.000 2.743 0.357) 2.766 1.179 ( -0.000 -0.334 -5.114) 5.124 1.216 ( -0.000 -1.377 -2.372) 2.743 1.249 ( 0.000 -0.108 1.212) 1.217 1.374 ( -0.000 -6.144 -1.804) 6.403 1.468 ( 0.000 -0.895 4.708) 4.792 1.504 ( 0.000 -2.140 5.996) 6.366 1.505 ( -0.000 1.771 -1.706) 2.459 1.693 ( -0.000 -1.329 -5.559) 5.716 1.815 ( -0.000 -0.139 -5.300) 5.302 2.276 ( 0.000 5.619 4.081) 6.945 2.401 ( 0.000 1.536 4.049) 4.331 3.079 ( -0.000 -3.212 -0.327) 3.228 3.250 ( 0.000 1.368 -0.558) 1.477 3.332 ( 0.000 -0.306 0.357) 0.470 3.946 ( -0.000 -1.344 -0.482) 1.428 4.251 ( 0.000 3.298 -0.793) 3.392 4.567 ( -0.000 -1.225 -0.101) 1.229 4.607 ( -0.000 -1.676 -0.293) 1.702 7.380 ( 0.000 4.395 -0.669) 4.446 8.378 ( -0.000 -1.646 -4.471) 4.764 9.052 ( 0.000 14.225 2.851) 14.508 9.550 ( 0.000 4.488 -0.040) 4.488 9.844 ( 0.000 -0.759 0.971) 1.232 9.948 ( 0.000 1.449 -0.738) 1.626 ======================= Grid point 30 (18/60) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 3.772 -3.772 -6.907) 8.728 0.689 ( 6.274 -6.274 -5.802) 10.601 0.958 ( 6.140 -6.140 -10.082) 13.306 0.961 ( 0.374 -0.374 2.440) 2.497 1.037 ( 1.047 -1.047 2.522) 2.924 1.103 ( 3.217 -3.217 -1.552) 4.807 1.126 ( -1.519 1.519 1.115) 2.420 1.239 ( 1.028 -1.028 -0.274) 1.480 1.303 ( 0.904 -0.904 -0.181) 1.292 1.320 ( 3.474 -3.474 -2.661) 5.587 1.443 ( -1.286 1.286 -4.972) 5.294 1.500 ( -0.960 0.960 10.961) 11.045 1.530 ( -0.597 0.597 -1.182) 1.453 1.671 ( 0.131 -0.131 -6.557) 6.560 1.801 ( -0.170 0.170 -4.880) 4.886 2.331 ( -3.559 3.559 2.777) 5.749 2.461 ( 1.142 -1.142 5.715) 5.939 3.025 ( 1.486 -1.486 -0.588) 2.183 3.298 ( 0.593 -0.593 -1.126) 1.404 3.302 ( 0.059 -0.059 1.166) 1.169 3.934 ( -0.824 0.824 -1.145) 1.634 4.302 ( -1.955 1.955 -1.138) 2.990 4.530 ( -0.269 0.269 0.082) 0.390 4.593 ( 1.650 -1.650 -0.432) 2.373 7.445 ( -1.813 1.813 -0.951) 2.734 8.376 ( 1.217 -1.217 -5.461) 5.726 9.242 ( -8.545 8.545 3.157) 12.490 9.618 ( -1.971 1.971 -0.111) 2.789 9.812 ( 1.089 -1.089 1.108) 1.897 9.973 ( -2.182 2.182 -1.130) 3.286 ======================= Grid point 32 (19/60) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( 6.461 -1.663 -2.998) 7.314 0.842 ( 3.982 -0.341 -6.219) 7.392 0.969 ( -0.837 -4.402 2.457) 5.110 1.014 ( -2.355 -1.188 1.780) 3.182 1.020 ( -0.959 -4.540 0.462) 4.663 1.164 ( -1.598 0.684 -7.934) 8.122 1.185 ( 0.431 -4.833 0.680) 4.900 1.254 ( -0.241 -0.076 -1.918) 1.934 1.304 ( 2.954 4.034 -4.111) 6.473 1.475 ( 0.405 0.428 4.118) 4.160 1.511 ( 0.689 3.420 -0.014) 3.489 1.516 ( 1.704 1.793 6.573) 7.023 1.526 ( 1.601 -2.086 1.395) 2.977 1.717 ( 1.982 -0.952 -4.681) 5.172 1.817 ( 1.004 -0.059 -0.546) 1.144 2.219 ( -1.314 3.045 -1.153) 3.511 2.413 ( -2.264 3.959 5.095) 6.838 3.102 ( 1.123 -2.281 -0.060) 2.544 3.263 ( -0.424 3.129 -0.456) 3.190 3.344 ( 0.343 1.156 -0.155) 1.216 3.953 ( 0.579 -1.917 0.012) 2.002 4.214 ( -1.060 0.877 -0.307) 1.410 4.571 ( 1.207 -1.408 0.143) 1.860 4.612 ( -0.382 -1.668 -0.233) 1.727 7.375 ( -0.676 5.609 -0.338) 5.660 8.478 ( 3.318 4.565 -2.208) 6.060 8.882 ( -6.226 6.126 1.964) 8.953 9.515 ( -1.428 3.200 -0.032) 3.505 9.831 ( -0.110 -1.740 0.337) 1.776 9.931 ( -0.219 0.075 -0.263) 0.350 ======================= Grid point 33 (20/60) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.678 ( -5.475 -15.422 2.206) 16.512 0.865 ( 5.523 -5.783 -1.417) 8.122 0.888 ( 1.714 -1.328 -1.431) 2.598 0.908 ( 2.194 -8.395 1.905) 8.884 0.954 ( 0.569 -1.836 0.338) 1.952 1.018 ( 0.108 -2.591 -0.978) 2.772 1.169 ( -0.148 -0.213 -14.054) 14.057 1.260 ( -1.948 3.261 -1.393) 4.046 1.417 ( 0.662 1.578 -0.820) 1.898 1.468 ( -2.334 0.424 1.858) 3.013 1.510 ( 0.060 2.317 2.699) 3.558 1.577 ( 0.556 1.960 8.562) 8.801 1.610 ( -2.036 5.079 0.282) 5.479 1.739 ( 2.192 -1.129 -4.341) 4.992 1.809 ( -1.021 -0.844 5.045) 5.217 2.343 ( 2.557 5.236 -5.927) 8.311 2.439 ( -3.952 4.229 6.251) 8.519 3.048 ( 0.031 -3.161 0.271) 3.173 3.318 ( -1.155 2.924 -2.265) 3.875 3.383 ( -0.324 2.013 1.105) 2.319 3.908 ( 0.533 -2.631 0.159) 2.689 4.243 ( 0.949 1.373 0.251) 1.688 4.527 ( -1.784 -2.122 -0.532) 2.823 4.581 ( 2.108 -2.202 0.559) 3.099 7.509 ( -0.887 6.523 0.256) 6.588 8.611 ( -0.733 4.942 0.944) 5.084 9.012 ( -1.650 9.800 -1.047) 9.993 9.593 ( 0.300 4.074 0.182) 4.089 9.776 ( 0.251 -3.538 -0.011) 3.547 9.935 ( 0.118 0.116 -0.102) 0.194 ======================= Grid point 36 (21/60) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.180 ( 0.000 8.960 -0.000) 8.960 0.337 ( 0.000 15.837 -0.000) 15.837 0.503 ( 0.000 24.500 -0.000) 24.500 1.048 ( 0.000 1.497 -0.000) 1.497 1.079 ( -0.000 -2.606 0.000) 2.606 1.099 ( 0.000 0.880 -0.000) 0.880 1.118 ( -0.000 -1.237 0.000) 1.237 1.151 ( 0.000 1.506 -0.000) 1.506 1.263 ( 0.000 0.777 -0.000) 0.777 1.291 ( 0.000 3.577 -0.000) 3.577 1.452 ( 0.000 4.644 -0.000) 4.644 1.515 ( -0.000 -2.181 0.000) 2.181 1.515 ( 0.000 0.693 -0.000) 0.693 1.522 ( 0.000 1.046 -0.000) 1.046 1.809 ( -0.000 -0.535 0.000) 0.535 2.486 ( -0.000 -5.222 0.000) 5.222 2.531 ( -0.000 -1.235 0.000) 1.235 2.999 ( 0.000 3.750 -0.000) 3.750 3.254 ( -0.000 -0.995 0.000) 0.995 3.350 ( -0.000 -0.512 0.000) 0.512 3.872 ( 0.000 2.688 -0.000) 2.688 4.295 ( -0.000 -3.105 0.000) 3.105 4.540 ( 0.000 1.105 -0.000) 1.105 4.562 ( 0.000 2.084 -0.000) 2.084 7.443 ( -0.000 -3.347 0.000) 3.347 8.240 ( 0.000 1.315 -0.000) 1.315 9.422 ( -0.000 -14.902 0.000) 14.902 9.633 ( -0.000 -3.565 0.000) 3.565 9.827 ( 0.000 4.574 -0.000) 4.574 9.909 ( 0.000 0.151 -0.000) 0.151 ======================= Grid point 37 (22/60) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.395 ( 4.582 7.077 -0.000) 8.430 0.528 ( -5.017 13.609 -0.000) 14.504 0.992 ( -1.828 -3.542 0.000) 3.986 1.029 ( -1.929 2.354 -0.000) 3.044 1.043 ( 5.698 11.431 -0.000) 12.772 1.078 ( -3.068 -1.369 -0.000) 3.360 1.082 ( -0.330 -2.101 0.000) 2.127 1.186 ( 1.388 0.583 0.000) 1.506 1.287 ( 1.420 -2.357 0.000) 2.752 1.435 ( 2.004 5.342 -0.000) 5.706 1.491 ( 1.867 0.177 0.000) 1.875 1.524 ( -0.968 3.236 -0.000) 3.378 1.532 ( -0.771 1.673 -0.000) 1.842 1.621 ( 4.512 5.226 -0.000) 6.904 1.786 ( -0.515 -0.731 0.000) 0.894 2.302 ( -4.233 -4.514 0.000) 6.188 2.596 ( 6.556 -1.385 0.000) 6.700 3.059 ( -1.309 2.731 -0.000) 3.029 3.252 ( 1.507 -0.962 0.000) 1.787 3.336 ( 0.374 0.148 0.000) 0.403 3.927 ( -0.508 1.903 -0.000) 1.969 4.236 ( 0.177 -2.191 0.000) 2.198 4.545 ( -1.427 1.398 -0.000) 1.998 4.606 ( -0.003 0.522 -0.000) 0.522 7.386 ( 1.954 -1.765 0.000) 2.633 8.328 ( 4.261 4.219 0.000) 5.996 9.123 ( 0.391 -10.899 0.000) 10.906 9.562 ( 1.099 -3.064 0.000) 3.256 9.850 ( -2.024 -0.040 -0.000) 2.025 9.914 ( 0.146 0.294 -0.000) 0.328 ======================= Grid point 38 (23/60) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -10.346 8.936 -0.000) 13.671 0.611 ( 3.240 5.368 0.000) 6.270 0.897 ( -1.842 -2.538 0.000) 3.136 0.921 ( -5.004 -2.683 -0.000) 5.678 0.973 ( -7.789 -3.969 -0.000) 8.742 1.003 ( -12.228 -3.946 -0.000) 12.849 1.031 ( -0.358 -1.984 0.000) 2.016 1.223 ( 2.837 -1.213 0.000) 3.086 1.332 ( 3.260 2.996 0.000) 4.428 1.525 ( 1.382 1.064 0.000) 1.744 1.550 ( -1.531 2.329 -0.000) 2.788 1.569 ( 2.372 0.320 0.000) 2.394 1.615 ( 5.307 3.296 0.000) 6.247 1.783 ( 1.750 1.366 0.000) 2.220 1.857 ( 4.452 4.683 -0.000) 6.462 2.193 ( -0.459 -0.940 0.000) 1.046 2.696 ( 7.008 -2.740 0.000) 7.524 3.047 ( -3.415 0.973 -0.000) 3.551 3.264 ( 1.247 -0.732 0.000) 1.446 3.391 ( 2.857 1.276 0.000) 3.129 3.907 ( -2.668 -0.111 -0.000) 2.671 4.231 ( 1.483 0.112 0.000) 1.487 4.547 ( -1.407 0.973 -0.000) 1.711 4.562 ( -2.681 -1.264 -0.000) 2.964 7.490 ( 6.414 2.238 0.000) 6.794 8.546 ( 6.561 5.072 0.000) 8.293 9.092 ( 9.353 -3.394 0.000) 9.950 9.589 ( 3.759 0.310 0.000) 3.772 9.781 ( -3.972 -0.585 -0.000) 4.015 9.924 ( 0.151 0.268 -0.000) 0.307 ======================= Grid point 39 (24/60) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -6.606 6.606 -0.000) 9.342 0.529 ( -17.817 17.817 -0.000) 25.198 0.748 ( 1.576 -1.575 0.000) 2.228 0.822 ( -0.822 0.822 -0.000) 1.163 0.916 ( -1.320 1.320 -0.000) 1.866 0.929 ( -1.318 1.318 -0.000) 1.863 1.006 ( 0.790 -0.790 0.000) 1.118 1.240 ( 2.767 -2.767 0.000) 3.912 1.367 ( 0.159 -0.159 0.000) 0.225 1.558 ( -2.184 2.184 -0.000) 3.088 1.560 ( 1.235 -1.235 0.000) 1.746 1.620 ( -0.258 0.259 -0.000) 0.366 1.701 ( 2.837 -2.837 0.000) 4.012 1.839 ( 0.511 -0.511 0.000) 0.722 1.913 ( 0.065 -0.065 0.000) 0.092 2.227 ( -0.003 0.003 -0.000) 0.004 2.739 ( 5.319 -5.319 0.000) 7.522 3.006 ( -2.268 2.268 -0.000) 3.208 3.270 ( 0.984 -0.984 0.000) 1.391 3.441 ( 0.954 -0.954 0.000) 1.349 3.869 ( -1.445 1.445 -0.000) 2.043 4.267 ( 0.329 -0.329 0.000) 0.465 4.486 ( -0.144 0.144 -0.000) 0.204 4.554 ( -1.796 1.796 -0.000) 2.540 7.599 ( 2.127 -2.127 0.000) 3.008 8.678 ( 1.129 -1.129 0.000) 1.597 9.198 ( 8.021 -8.021 0.000) 11.343 9.661 ( 1.532 -1.532 0.000) 2.166 9.701 ( -3.378 3.378 -0.000) 4.777 9.928 ( -0.049 0.049 -0.000) 0.070 ======================= Grid point 44 (25/60) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( -0.000 -2.441 -2.005) 3.159 0.888 ( 0.000 1.463 4.853) 5.069 0.984 ( -0.000 -2.442 -1.715) 2.984 0.998 ( 0.000 1.567 0.933) 1.823 1.099 ( 0.000 0.357 -0.160) 0.391 1.139 ( 0.000 -0.380 7.183) 7.193 1.177 ( 0.000 -1.822 4.209) 4.587 1.248 ( 0.000 -2.782 1.661) 3.240 1.312 ( 0.000 0.114 1.463) 1.467 1.445 ( -0.000 -5.234 -6.266) 8.164 1.499 ( -0.000 2.006 -1.356) 2.422 1.531 ( -0.000 1.541 -6.131) 6.322 1.546 ( -0.000 -2.430 -1.037) 2.642 1.765 ( 0.000 1.719 -0.526) 1.797 1.856 ( 0.000 2.086 0.458) 2.136 2.154 ( 0.000 0.597 0.249) 0.647 2.351 ( -0.000 -0.797 -0.875) 1.184 3.128 ( -0.000 -1.089 -0.136) 1.098 3.232 ( 0.000 0.792 0.080) 0.796 3.328 ( 0.000 -0.202 0.601) 0.634 3.974 ( -0.000 -0.795 -0.136) 0.806 4.210 ( 0.000 1.670 -0.221) 1.684 4.586 ( -0.000 -0.460 -0.035) 0.461 4.632 ( -0.000 -0.370 -0.167) 0.406 7.319 ( 0.000 2.263 -0.238) 2.275 8.470 ( -0.000 0.010 -1.728) 1.728 8.791 ( 0.000 5.930 1.162) 6.043 9.482 ( 0.000 2.027 -0.015) 2.027 9.840 ( 0.000 -0.455 0.301) 0.546 9.933 ( 0.000 0.583 0.043) 0.585 ======================= Grid point 45 (26/60) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( -4.599 -8.688 -5.188) 11.116 0.859 ( 0.977 -3.104 -2.294) 3.982 0.927 ( -1.225 0.512 2.421) 2.761 0.999 ( -0.606 -1.101 1.833) 2.223 1.054 ( -1.961 1.188 2.377) 3.303 1.095 ( -2.233 -1.286 2.142) 3.351 1.170 ( 0.630 -0.316 9.753) 9.778 1.225 ( 0.661 0.992 3.720) 3.906 1.338 ( 4.170 -3.873 -0.621) 5.725 1.357 ( 4.157 -6.323 -2.491) 7.966 1.470 ( -0.571 -1.008 -3.690) 3.867 1.539 ( 0.058 0.757 -2.372) 2.491 1.559 ( 0.553 0.518 -8.043) 8.078 1.786 ( 0.007 0.750 -3.880) 3.952 1.843 ( -3.738 1.145 -1.396) 4.151 2.267 ( 4.737 2.088 0.082) 5.177 2.356 ( 1.319 -0.265 3.116) 3.394 3.073 ( -1.174 -2.059 -0.408) 2.405 3.267 ( 0.999 0.718 1.075) 1.633 3.334 ( 1.219 -0.930 -0.231) 1.551 3.943 ( -0.878 -0.448 -0.308) 1.032 4.268 ( 0.162 3.097 -0.742) 3.189 4.539 ( -2.155 -1.293 0.142) 2.517 4.623 ( 0.271 -0.366 -0.470) 0.655 7.418 ( 2.380 2.381 -0.749) 3.449 8.494 ( 2.892 -1.137 -4.192) 5.218 8.995 ( -0.478 9.693 2.805) 10.102 9.566 ( 1.359 3.159 -0.124) 3.442 9.815 ( -1.164 -0.803 0.635) 1.550 9.947 ( -0.454 1.078 0.109) 1.175 ======================= Grid point 49 (27/60) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.559 ( 0.116 -0.116 3.514) 3.518 0.798 ( -1.483 1.483 6.415) 6.749 0.931 ( 1.421 -1.421 -1.008) 2.249 0.991 ( 2.369 -2.369 -1.222) 3.566 1.051 ( 1.522 -1.522 -0.858) 2.318 1.076 ( 4.531 -4.531 -1.857) 6.672 1.202 ( 1.820 -1.820 7.029) 7.485 1.259 ( -3.436 3.436 6.375) 8.015 1.361 ( -0.909 0.909 1.197) 1.757 1.438 ( -3.220 3.220 -1.991) 4.970 1.487 ( -1.558 1.558 -4.809) 5.290 1.534 ( -1.790 1.790 -5.527) 6.079 1.543 ( -2.487 2.487 0.412) 3.542 1.678 ( -0.226 0.226 6.356) 6.364 1.808 ( -0.978 0.978 0.159) 1.392 2.261 ( -0.509 0.509 3.412) 3.487 2.517 ( -1.541 1.541 -7.731) 8.032 3.045 ( 0.561 -0.561 0.369) 0.875 3.329 ( -1.715 1.715 -1.670) 2.945 3.333 ( -1.112 1.112 2.087) 2.613 3.919 ( 0.897 -0.897 0.222) 1.288 4.250 ( 0.557 -0.557 0.694) 1.050 4.519 ( 0.187 -0.187 -0.459) 0.530 4.604 ( 1.195 -1.195 0.508) 1.765 7.457 ( -2.873 2.873 0.877) 4.156 8.502 ( -4.909 4.909 3.227) 7.655 9.051 ( 0.089 -0.089 -3.331) 3.333 9.586 ( -0.749 0.749 0.227) 1.083 9.796 ( 1.523 -1.523 -0.395) 2.190 9.935 ( 0.222 -0.222 0.456) 0.553 ======================= Grid point 51 (28/60) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.181 ( -0.000 0.000 -9.694) 9.694 0.181 ( -0.000 0.000 -9.694) 9.694 0.477 ( -0.000 0.000 -25.077) 25.077 1.013 ( 0.000 -0.000 4.957) 4.957 1.013 ( 0.000 -0.000 4.957) 4.957 1.022 ( 0.000 -0.000 1.062) 1.062 1.174 ( -0.000 0.000 -0.689) 0.689 1.174 ( -0.000 0.000 -0.689) 0.689 1.264 ( -0.000 0.000 -1.899) 1.899 1.264 ( -0.000 0.000 -1.899) 1.899 1.518 ( 0.000 -0.000 0.159) 0.159 1.542 ( -0.000 0.000 -0.355) 0.355 1.559 ( -0.000 0.000 -4.704) 4.704 1.559 ( -0.000 0.000 -4.704) 4.704 1.808 ( 0.000 -0.000 4.940) 4.940 2.514 ( 0.000 -0.000 3.129) 3.129 2.514 ( 0.000 -0.000 3.129) 3.129 2.960 ( -0.000 0.000 -0.545) 0.545 3.272 ( -0.000 0.000 -0.720) 0.720 3.272 ( -0.000 0.000 -0.720) 0.720 4.063 ( 0.000 -0.000 1.127) 1.127 4.341 ( -0.000 0.000 -0.955) 0.955 4.529 ( -0.000 0.000 -0.105) 0.105 4.529 ( -0.000 0.000 -0.105) 0.105 7.485 ( -0.000 0.000 -0.664) 0.664 8.267 ( -0.000 0.000 -4.131) 4.131 9.628 ( 0.000 -0.000 2.239) 2.239 9.671 ( -0.000 0.000 -0.037) 0.037 9.671 ( -0.000 0.000 -0.037) 0.037 10.155 ( 0.000 -0.000 1.617) 1.617 ======================= Grid point 53 (29/60) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( 1.428 1.428 -2.072) 2.893 0.632 ( 4.043 4.043 -10.744) 12.171 0.947 ( -2.370 -2.370 0.699) 3.425 1.012 ( -2.124 -2.124 -6.931) 7.554 1.014 ( -2.427 -2.427 1.117) 3.610 1.063 ( -1.427 -1.427 0.328) 2.045 1.123 ( -4.616 -4.616 0.941) 6.595 1.216 ( 3.453 3.453 -0.518) 4.910 1.310 ( 0.665 0.665 -2.892) 3.041 1.469 ( 3.553 3.553 1.250) 5.178 1.529 ( 2.109 2.109 1.649) 3.408 1.536 ( 2.502 2.502 -0.380) 3.559 1.575 ( 0.591 0.591 -4.256) 4.337 1.689 ( 1.691 1.691 6.243) 6.685 1.782 ( 3.457 3.457 -1.609) 5.147 2.231 ( -2.129 -2.129 -0.222) 3.019 2.644 ( 2.460 2.460 5.416) 6.437 3.040 ( -0.469 -0.469 -0.216) 0.697 3.292 ( 0.563 0.563 -2.076) 2.223 3.352 ( 1.783 1.783 0.791) 2.643 3.916 ( -0.723 -0.723 -0.102) 1.028 4.240 ( -0.351 -0.351 -0.440) 0.664 4.526 ( -0.017 -0.017 0.282) 0.283 4.597 ( -1.231 -1.231 -0.295) 1.766 7.442 ( 2.944 2.944 -0.622) 4.209 8.452 ( 5.746 5.746 -1.986) 8.365 9.105 ( -0.324 -0.324 2.251) 2.297 9.583 ( 0.703 0.703 -0.139) 1.003 9.803 ( -1.873 -1.873 0.331) 2.669 9.925 ( 0.060 0.060 -0.580) 0.587 ======================= Grid point 54 (30/60) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( -7.287 -7.287 0.415) 10.314 0.586 ( -15.886 -15.886 2.828) 22.643 0.795 ( 2.781 2.781 -5.674) 6.904 0.905 ( -0.390 -0.390 0.351) 0.653 0.925 ( -1.079 -1.079 0.121) 1.531 0.934 ( -2.032 -2.032 -10.072) 10.474 1.018 ( -0.649 -0.649 0.268) 0.956 1.287 ( 0.841 0.841 -2.268) 2.561 1.387 ( 0.419 0.419 -2.045) 2.129 1.533 ( 0.942 0.942 1.543) 2.038 1.582 ( 0.534 0.534 -4.087) 4.156 1.582 ( 1.140 1.140 2.231) 2.752 1.703 ( 2.707 2.707 -0.010) 3.828 1.756 ( 1.800 1.800 6.853) 7.310 1.887 ( 0.247 0.247 2.727) 2.749 2.247 ( 2.261 2.261 -4.422) 5.457 2.719 ( 1.119 1.119 6.789) 6.971 2.991 ( -1.446 -1.446 -0.055) 2.046 3.312 ( 0.331 0.331 -3.058) 3.094 3.429 ( 1.435 1.435 0.738) 2.160 3.865 ( -1.191 -1.191 0.076) 1.686 4.259 ( 1.019 1.019 -0.095) 1.444 4.514 ( -2.178 -2.178 -0.418) 3.109 4.529 ( 0.082 0.082 0.484) 0.498 7.593 ( 3.072 3.072 -0.410) 4.363 8.659 ( 3.466 3.466 -0.673) 4.947 9.230 ( 4.497 4.497 1.280) 6.487 9.643 ( 1.468 1.468 -0.192) 2.085 9.705 ( -2.616 -2.616 0.114) 3.701 9.930 ( 0.115 0.115 -0.349) 0.385 ======================= Grid point 58 (31/60) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 4.570 13.009) 13.789 0.789 ( 0.000 6.950 0.745) 6.989 0.994 ( 0.000 -3.092 6.020) 6.768 1.025 ( -0.000 -3.002 -0.445) 3.035 1.078 ( -0.000 -0.046 -2.128) 2.128 1.101 ( -0.000 -0.445 -0.190) 0.483 1.178 ( 0.000 -1.121 1.570) 1.929 1.227 ( 0.000 9.078 0.177) 9.080 1.280 ( -0.000 -1.342 -0.031) 1.343 1.466 ( 0.000 4.263 -0.117) 4.264 1.477 ( 0.000 1.473 -0.262) 1.496 1.581 ( -0.000 1.548 -1.623) 2.242 1.659 ( -0.000 1.890 -4.301) 4.698 1.661 ( 0.000 4.046 3.148) 5.126 1.759 ( 0.000 1.403 1.454) 2.020 2.235 ( -0.000 -4.687 -2.367) 5.251 2.434 ( -0.000 -2.065 -3.036) 3.672 3.124 ( 0.000 1.474 0.020) 1.475 3.221 ( 0.000 -0.335 0.437) 0.551 3.324 ( 0.000 -0.633 0.570) 0.852 3.975 ( 0.000 1.131 -0.121) 1.137 4.200 ( -0.000 -0.752 0.234) 0.787 4.585 ( 0.000 0.582 0.021) 0.582 4.628 ( 0.000 0.828 0.038) 0.829 7.311 ( -0.000 -1.434 0.147) 1.441 8.391 ( 0.000 5.328 1.645) 5.576 8.852 ( -0.000 -9.430 -1.359) 9.528 9.482 ( -0.000 -1.977 0.009) 1.977 9.855 ( -0.000 -0.870 -0.392) 0.954 9.924 ( 0.000 0.067 0.377) 0.383 ======================= Grid point 59 (32/60) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 2.243 3.465 11.365) 12.091 0.889 ( 0.171 2.169 -0.444) 2.220 0.939 ( -1.281 -1.054 5.231) 5.487 0.945 ( -4.328 -4.623 -1.902) 6.612 1.011 ( -4.358 -0.267 0.165) 4.369 1.044 ( -4.835 -1.656 -0.883) 5.187 1.149 ( -0.782 -4.108 2.432) 4.838 1.175 ( -1.293 0.482 0.921) 1.659 1.395 ( 4.586 3.120 -1.453) 5.734 1.471 ( -2.945 -4.180 0.383) 5.128 1.505 ( -0.957 -0.012 -0.923) 1.330 1.567 ( 2.935 0.522 -1.621) 3.393 1.701 ( -1.123 3.858 -0.134) 4.020 1.708 ( -0.463 1.217 -3.701) 3.923 1.863 ( 2.177 2.955 -0.644) 3.726 2.186 ( 2.046 0.433 1.191) 2.407 2.443 ( 5.006 -3.565 -3.718) 7.183 3.108 ( -2.143 -0.740 -0.196) 2.275 3.239 ( 1.181 -0.094 1.174) 1.668 3.343 ( 2.588 -0.069 0.177) 2.595 3.958 ( -1.878 -0.354 -0.167) 1.918 4.222 ( 0.916 2.011 -0.109) 2.213 4.566 ( -2.020 -1.359 0.103) 2.436 4.623 ( -1.232 0.938 -0.228) 1.565 7.384 ( 5.727 1.721 -0.148) 5.982 8.532 ( 3.876 3.165 -0.425) 5.022 8.839 ( 6.036 0.977 0.191) 6.118 9.518 ( 3.367 1.583 -0.065) 3.721 9.823 ( -1.434 -0.788 0.079) 1.638 9.931 ( 0.025 0.420 0.182) 0.459 ======================= Grid point 60 (33/60) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -3.056 3.056 -3.013) 5.268 0.818 ( 1.066 -1.066 12.623) 12.713 0.884 ( -1.110 1.110 1.395) 2.100 0.921 ( -1.533 1.533 0.677) 2.270 0.955 ( 0.946 -0.946 0.675) 1.498 1.022 ( -2.650 2.650 0.407) 3.769 1.081 ( -1.796 1.796 -0.558) 2.601 1.182 ( -1.437 1.437 3.154) 3.752 1.369 ( 2.398 -2.398 1.230) 3.607 1.465 ( 2.389 -2.389 -2.102) 3.979 1.558 ( 1.730 -1.730 -0.278) 2.462 1.571 ( 0.908 -0.908 -3.037) 3.297 1.712 ( -2.443 2.443 1.192) 3.654 1.746 ( 0.044 -0.044 -4.943) 4.944 1.880 ( 0.089 -0.089 -3.289) 3.291 2.270 ( -0.011 0.011 4.125) 4.125 2.457 ( 5.314 -5.314 -4.552) 8.786 3.060 ( -0.613 0.613 -0.343) 0.933 3.249 ( 0.776 -0.776 1.970) 2.255 3.377 ( 1.751 -1.751 -0.387) 2.506 3.928 ( -1.040 1.040 -0.190) 1.483 4.274 ( -0.993 0.993 -0.398) 1.460 4.503 ( -0.553 0.553 0.284) 0.832 4.623 ( -1.121 1.121 -0.358) 1.625 7.482 ( 2.497 -2.497 -0.387) 3.553 8.609 ( 2.212 -2.212 -1.734) 3.577 8.950 ( 1.055 -1.055 1.451) 2.082 9.594 ( 0.851 -0.851 -0.143) 1.212 9.786 ( -0.862 0.862 0.107) 1.224 9.936 ( -0.270 0.270 0.249) 0.455 ======================= Grid point 65 (34/60) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( -0.000 -10.335 -6.498) 12.208 0.561 ( -0.000 -14.484 -5.495) 15.491 0.901 ( -0.000 -3.300 -14.693) 15.059 0.952 ( 0.000 -2.510 3.694) 4.466 1.003 ( 0.000 -1.239 1.027) 1.609 1.089 ( -0.000 -8.574 0.267) 8.578 1.152 ( 0.000 -0.596 2.621) 2.688 1.187 ( 0.000 -3.078 4.107) 5.132 1.292 ( -0.000 3.009 -2.549) 3.944 1.305 ( -0.000 0.839 -6.149) 6.205 1.463 ( -0.000 0.029 -0.768) 0.768 1.519 ( 0.000 4.879 6.121) 7.827 1.537 ( -0.000 1.333 -1.151) 1.761 1.674 ( -0.000 -0.596 -6.450) 6.477 1.803 ( -0.000 -1.733 -4.734) 5.041 2.384 ( 0.000 4.865 4.576) 6.679 2.428 ( 0.000 1.088 4.677) 4.802 3.011 ( -0.000 -3.308 -0.640) 3.369 3.276 ( -0.000 1.092 -0.693) 1.293 3.314 ( -0.000 -1.607 0.552) 1.699 3.953 ( 0.000 3.139 -1.313) 3.402 4.322 ( 0.000 3.541 -1.216) 3.744 4.543 ( -0.000 -1.064 -0.151) 1.075 4.566 ( -0.000 -2.438 -0.241) 2.450 7.464 ( 0.000 3.575 -0.966) 3.703 8.365 ( -0.000 0.138 -6.121) 6.122 9.339 ( 0.000 14.553 2.803) 14.821 9.634 ( 0.000 3.576 -0.055) 3.576 9.798 ( -0.000 -4.663 1.251) 4.828 10.006 ( 0.000 5.258 -1.039) 5.360 ======================= Grid point 68 (35/60) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 7.433 -14.458 -1.744) 16.350 0.834 ( 1.984 -1.742 -4.443) 5.168 0.892 ( -5.274 -5.278 1.420) 7.595 0.939 ( -4.407 -9.466 2.162) 10.663 0.954 ( -1.115 -2.315 0.508) 2.619 1.030 ( -1.182 -2.894 0.386) 3.150 1.177 ( -0.620 0.516 -11.761) 11.789 1.287 ( -0.437 2.557 -1.496) 2.994 1.392 ( 1.795 4.029 -2.001) 4.843 1.480 ( 0.717 0.010 2.344) 2.451 1.509 ( 0.727 0.699 2.734) 2.914 1.557 ( 1.020 2.183 7.353) 7.737 1.605 ( 2.429 5.601 -0.207) 6.108 1.698 ( 1.794 -0.778 -5.755) 6.078 1.821 ( 0.013 0.080 3.302) 3.303 2.289 ( 2.380 4.051 -6.074) 7.679 2.506 ( -2.457 4.730 7.979) 9.596 3.045 ( 0.288 -3.239 -0.080) 3.252 3.332 ( -0.272 3.289 -1.426) 3.595 3.372 ( 1.441 1.624 0.597) 2.252 3.906 ( -0.351 -2.637 -0.033) 2.660 4.237 ( -0.440 1.406 -0.287) 1.500 4.537 ( 1.712 -1.783 0.531) 2.528 4.571 ( -2.030 -2.425 -0.502) 3.202 7.503 ( 1.542 6.574 -0.470) 6.769 8.586 ( 3.131 5.705 -1.628) 6.708 9.042 ( -1.015 9.447 1.963) 9.702 9.590 ( -0.062 3.945 -0.122) 3.948 9.777 ( -0.405 -3.718 0.118) 3.742 9.934 ( 0.028 0.151 -0.257) 0.300 ======================= Grid point 69 (36/60) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 8.114 -8.114 3.007) 11.862 0.516 ( 18.411 -18.411 -0.305) 26.038 0.872 ( 0.701 -0.701 -1.448) 1.755 0.886 ( 0.031 -0.031 1.187) 1.188 0.930 ( 0.741 -0.741 0.103) 1.053 1.006 ( -0.119 0.119 -0.185) 0.251 1.178 ( -0.658 0.658 -14.649) 14.679 1.314 ( -1.845 1.845 -0.405) 2.641 1.432 ( -0.493 0.493 -3.052) 3.131 1.496 ( -0.823 0.823 2.928) 3.151 1.532 ( -0.802 0.802 2.564) 2.804 1.607 ( -0.680 0.680 8.567) 8.621 1.701 ( -2.892 2.892 0.070) 4.091 1.709 ( 1.816 -1.816 -5.564) 6.128 1.800 ( -0.107 0.107 5.641) 5.643 2.398 ( -0.356 0.356 -8.359) 8.374 2.528 ( -4.066 4.066 8.979) 10.662 2.996 ( 1.767 -1.767 0.214) 2.508 3.362 ( -1.426 1.426 -2.982) 3.600 3.414 ( -0.793 0.793 1.711) 2.045 3.865 ( 1.366 -1.366 0.117) 1.935 4.264 ( -0.580 0.580 0.138) 0.832 4.502 ( 0.065 -0.065 -0.755) 0.761 4.538 ( 1.930 -1.930 0.731) 2.826 7.604 ( -2.587 2.587 -0.016) 3.659 8.682 ( -1.868 1.868 0.153) 2.647 9.190 ( -6.642 6.642 -0.222) 9.396 9.654 ( -1.508 1.508 0.314) 2.155 9.701 ( 2.999 -2.999 -0.059) 4.241 9.937 ( -0.029 0.029 -0.169) 0.174 ======================= Grid point 72 (37/60) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( 0.000 7.822 -0.000) 7.822 0.602 ( 0.000 11.183 -0.000) 11.183 0.934 ( 0.000 18.984 -0.000) 18.984 1.012 ( -0.000 -3.977 0.000) 3.977 1.082 ( 0.000 1.699 -0.000) 1.699 1.083 ( -0.000 -2.328 0.000) 2.328 1.111 ( 0.000 0.064 -0.000) 0.064 1.172 ( 0.000 0.423 -0.000) 0.423 1.285 ( 0.000 1.082 -0.000) 1.082 1.377 ( 0.000 4.795 -0.000) 4.795 1.473 ( -0.000 -1.376 0.000) 1.376 1.554 ( 0.000 4.832 -0.000) 4.832 1.557 ( 0.000 2.630 -0.000) 2.630 1.558 ( 0.000 3.893 -0.000) 3.893 1.792 ( -0.000 -1.019 0.000) 1.019 2.369 ( -0.000 -6.156 0.000) 6.156 2.501 ( -0.000 -1.684 0.000) 1.684 3.074 ( 0.000 3.488 -0.000) 3.488 3.232 ( -0.000 -1.149 0.000) 1.149 3.335 ( -0.000 -0.925 0.000) 0.925 3.932 ( 0.000 3.019 -0.000) 3.019 4.233 ( -0.000 -2.821 0.000) 2.821 4.565 ( 0.000 1.291 -0.000) 1.291 4.602 ( 0.000 1.760 -0.000) 1.760 7.366 ( -0.000 -3.983 0.000) 3.983 8.284 ( 0.000 3.358 -0.000) 3.358 9.119 ( -0.000 -15.213 0.000) 15.213 9.549 ( -0.000 -4.465 0.000) 4.465 9.872 ( 0.000 0.373 -0.000) 0.373 9.913 ( 0.000 0.305 -0.000) 0.305 ======================= Grid point 73 (38/60) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 3.796 5.429 -0.000) 6.624 0.758 ( -3.216 9.417 -0.000) 9.951 0.927 ( -1.137 -2.860 0.000) 3.078 1.030 ( -6.005 -0.605 -0.000) 6.036 1.033 ( 0.209 -2.837 0.000) 2.845 1.067 ( -3.983 0.371 -0.000) 4.001 1.177 ( 1.625 -1.556 0.000) 2.250 1.220 ( -2.916 -3.359 0.000) 4.448 1.275 ( 0.001 8.904 -0.000) 8.904 1.498 ( 2.636 0.607 0.000) 2.705 1.506 ( 2.314 1.571 0.000) 2.796 1.570 ( -1.539 1.111 -0.000) 1.898 1.585 ( -2.089 3.663 -0.000) 4.217 1.733 ( 4.431 5.127 -0.000) 6.776 1.783 ( 1.389 1.307 0.000) 1.907 2.223 ( -2.352 -3.481 0.000) 4.201 2.550 ( 7.096 -3.059 0.000) 7.727 3.103 ( -2.098 1.445 -0.000) 2.548 3.235 ( 1.541 -0.712 0.000) 1.698 3.339 ( 2.137 0.141 0.000) 2.141 3.955 ( -1.993 0.849 -0.000) 2.166 4.206 ( 0.901 -0.486 0.000) 1.024 4.574 ( -1.082 0.906 -0.000) 1.411 4.609 ( -1.887 0.176 -0.000) 1.895 7.367 ( 5.353 -0.028 0.000) 5.353 8.426 ( 4.924 5.719 -0.000) 7.546 8.930 ( 6.357 -8.159 0.000) 10.343 9.515 ( 3.193 -1.299 0.000) 3.447 9.840 ( -1.994 -0.837 -0.000) 2.162 9.921 ( 0.099 0.368 -0.000) 0.381 ======================= Grid point 74 (39/60) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 4.393 1.433 0.000) 4.621 0.739 ( -14.168 -1.880 -0.000) 14.293 0.851 ( -8.966 3.937 -0.000) 9.792 0.860 ( -2.022 -0.822 -0.000) 2.182 0.970 ( -2.929 1.496 -0.000) 3.288 0.990 ( 0.819 -2.192 0.000) 2.340 1.009 ( -10.548 4.009 -0.000) 11.284 1.177 ( 3.268 -3.283 0.000) 4.632 1.374 ( -1.258 0.962 -0.000) 1.584 1.525 ( 1.726 -1.328 0.000) 2.178 1.568 ( 6.457 0.052 0.000) 6.457 1.607 ( -2.736 3.276 -0.000) 4.269 1.639 ( 2.219 -0.852 0.000) 2.377 1.807 ( 2.149 0.889 0.000) 2.326 1.910 ( 0.826 0.733 0.000) 1.104 2.204 ( 1.938 1.780 0.000) 2.631 2.613 ( 7.067 -5.223 0.000) 8.788 3.059 ( -2.917 0.200 -0.000) 2.924 3.245 ( 1.326 -1.079 0.000) 1.710 3.402 ( 2.831 -0.294 0.000) 2.846 3.912 ( -2.646 0.675 -0.000) 2.731 4.247 ( 1.380 1.531 -0.000) 2.061 4.516 ( -2.484 -1.820 -0.000) 3.079 4.593 ( -1.985 2.134 -0.000) 2.914 7.512 ( 6.250 -0.101 0.000) 6.251 8.620 ( 4.296 2.227 0.000) 4.839 9.004 ( 10.263 -4.821 0.000) 11.339 9.598 ( 4.178 0.458 0.000) 4.203 9.777 ( -3.321 0.099 -0.000) 3.323 9.929 ( -0.004 0.235 -0.000) 0.235 ======================= Grid point 79 (40/60) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( -0.000 -6.113 -4.500) 7.591 0.853 ( -0.000 -6.289 -2.713) 6.849 0.954 ( 0.000 0.013 3.284) 3.284 0.978 ( -0.000 -4.065 1.485) 4.328 1.114 ( 0.000 -0.610 2.471) 2.545 1.115 ( -0.000 -1.881 0.470) 1.939 1.168 ( 0.000 0.538 11.906) 11.918 1.236 ( 0.000 3.641 0.197) 3.646 1.259 ( -0.000 -8.730 3.053) 9.249 1.293 ( -0.000 -4.899 -5.015) 7.011 1.482 ( -0.000 -3.589 -4.509) 5.763 1.539 ( -0.000 1.740 -1.870) 2.555 1.557 ( -0.000 1.493 -7.714) 7.857 1.787 ( -0.000 0.523 -4.166) 4.199 1.895 ( -0.000 1.451 -2.768) 3.125 2.206 ( 0.000 4.376 3.109) 5.368 2.341 ( 0.000 -0.228 1.968) 1.981 3.086 ( -0.000 -2.949 -0.392) 2.975 3.256 ( 0.000 1.541 -0.129) 1.547 3.322 ( 0.000 -0.525 0.740) 0.908 3.953 ( -0.000 -0.839 -0.302) 0.892 4.265 ( 0.000 3.736 -0.713) 3.804 4.569 ( -0.000 -1.165 -0.101) 1.170 4.614 ( -0.000 -1.583 -0.360) 1.624 7.393 ( 0.000 4.762 -0.667) 4.809 8.464 ( -0.000 0.256 -4.569) 4.576 9.001 ( 0.000 13.882 2.490) 14.104 9.551 ( 0.000 4.508 -0.040) 4.508 9.827 ( 0.000 -1.149 0.798) 1.399 9.953 ( 0.000 1.539 0.196) 1.551 ======================= Grid point 80 (41/60) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 2.527 -2.527 -7.027) 7.884 0.773 ( 5.925 -5.925 -3.983) 9.277 0.921 ( 0.841 -0.841 1.818) 2.173 0.986 ( 1.037 -1.037 2.949) 3.293 0.997 ( 3.792 -3.792 1.656) 5.612 1.093 ( 0.507 -0.507 2.379) 2.484 1.169 ( 2.829 -2.829 5.552) 6.844 1.204 ( 0.671 -0.671 11.291) 11.330 1.269 ( 1.581 -1.581 -6.545) 6.917 1.310 ( -1.649 1.649 -0.598) 2.408 1.443 ( 1.695 -1.695 -5.623) 6.112 1.554 ( -0.603 0.603 -1.255) 1.517 1.584 ( -1.968 1.968 -8.198) 8.657 1.790 ( 0.045 -0.045 -5.936) 5.936 1.873 ( -1.431 1.431 -2.519) 3.231 2.290 ( -0.570 0.570 1.357) 1.578 2.356 ( 0.358 -0.358 5.352) 5.375 3.037 ( 1.346 -1.346 -0.619) 2.002 3.283 ( -0.569 0.569 0.988) 1.275 3.313 ( 0.886 -0.886 -0.555) 1.370 3.947 ( -0.880 0.880 -0.292) 1.278 4.323 ( -2.153 2.153 -1.091) 3.234 4.529 ( -0.406 0.406 0.067) 0.578 4.602 ( 1.718 -1.718 -0.477) 2.477 7.463 ( -1.873 1.873 -0.934) 2.809 8.483 ( 0.020 -0.020 -5.783) 5.783 9.187 ( -8.948 8.948 2.688) 12.937 9.621 ( -1.923 1.923 -0.113) 2.722 9.793 ( 1.341 -1.341 0.952) 2.121 9.977 ( -1.796 1.796 0.623) 2.616 ======================= Grid point 94 (42/60) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.000 3.714 12.193) 12.746 0.880 ( -0.000 0.980 -2.019) 2.244 0.950 ( 0.000 -1.418 4.831) 5.035 0.979 ( 0.000 -0.575 1.182) 1.314 1.058 ( -0.000 -2.239 -1.605) 2.755 1.103 ( 0.000 0.566 -0.217) 0.607 1.135 ( 0.000 -2.910 1.964) 3.511 1.219 ( -0.000 -4.034 1.325) 4.246 1.325 ( -0.000 1.260 -1.124) 1.688 1.501 ( -0.000 -5.029 -1.540) 5.260 1.524 ( 0.000 2.752 -1.164) 2.988 1.544 ( -0.000 -0.700 -0.351) 0.783 1.692 ( -0.000 1.008 -6.833) 6.907 1.752 ( 0.000 4.990 1.337) 5.166 1.823 ( 0.000 4.671 2.269) 5.193 2.168 ( -0.000 -1.911 -1.256) 2.287 2.389 ( -0.000 -2.627 -2.357) 3.529 3.130 ( -0.000 -0.898 -0.101) 0.904 3.228 ( 0.000 0.986 0.254) 1.019 3.314 ( 0.000 -0.358 0.791) 0.868 3.977 ( -0.000 -0.767 -0.168) 0.786 4.213 ( 0.000 2.085 -0.092) 2.087 4.587 ( -0.000 -0.405 -0.022) 0.405 4.635 ( -0.000 -0.163 -0.134) 0.211 7.323 ( 0.000 2.633 -0.147) 2.637 8.490 ( 0.000 3.583 -0.558) 3.626 8.779 ( 0.000 3.381 0.180) 3.385 9.482 ( 0.000 2.050 -0.010) 2.050 9.836 ( -0.000 -0.943 0.136) 0.953 9.930 ( 0.000 0.533 0.160) 0.556 ======================= Grid point 95 (43/60) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -0.057 1.388 8.819) 8.927 0.809 ( -4.743 -5.770 -2.625) 7.917 0.895 ( -0.305 -0.285 -0.003) 0.418 0.941 ( -1.031 -0.281 3.579) 3.735 0.976 ( -3.243 -2.975 1.792) 4.752 1.037 ( 2.174 -1.698 1.447) 3.115 1.080 ( -1.075 -1.416 1.621) 2.406 1.203 ( 0.245 0.636 0.818) 1.064 1.328 ( 2.955 -6.626 0.701) 7.289 1.408 ( 3.198 -2.388 -2.290) 4.601 1.525 ( -0.491 1.803 -1.881) 2.651 1.574 ( 0.142 -0.187 -1.904) 1.918 1.715 ( 0.923 0.219 -6.619) 6.686 1.794 ( -3.762 5.013 1.443) 6.432 1.889 ( -1.159 0.014 -2.532) 2.785 2.229 ( 3.921 3.164 2.554) 5.649 2.367 ( 3.517 -4.274 -2.237) 5.969 3.079 ( -1.142 -1.892 -0.274) 2.227 3.246 ( -0.417 0.789 1.061) 1.386 3.336 ( 2.195 -0.638 -0.014) 2.285 3.948 ( -0.843 -0.423 -0.157) 0.956 4.279 ( 0.200 3.463 -0.427) 3.495 4.537 ( -2.443 -1.260 0.082) 2.750 4.630 ( 0.359 -0.310 -0.315) 0.569 7.429 ( 2.444 2.640 -0.442) 3.625 8.559 ( 2.287 0.516 -2.583) 3.488 8.953 ( -0.829 9.316 1.557) 9.481 9.568 ( 1.465 3.167 -0.083) 3.490 9.805 ( -0.927 -1.089 0.340) 1.470 9.942 ( -0.289 0.731 0.387) 0.876 ======================= Grid point 101 (44/60) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -0.000 0.000 -9.154) 9.154 0.356 ( -0.000 0.000 -9.154) 9.154 0.911 ( -0.000 0.000 -21.533) 21.533 0.926 ( 0.000 -0.000 4.278) 4.278 0.926 ( 0.000 -0.000 4.278) 4.278 0.995 ( 0.000 -0.000 1.775) 1.775 1.145 ( 0.000 -0.000 3.009) 3.009 1.145 ( 0.000 -0.000 3.009) 3.009 1.325 ( -0.000 0.000 -3.862) 3.862 1.325 ( -0.000 0.000 -3.862) 3.862 1.467 ( 0.000 -0.000 6.917) 6.917 1.551 ( -0.000 0.000 -0.572) 0.572 1.668 ( -0.000 0.000 -6.672) 6.672 1.668 ( -0.000 0.000 -6.672) 6.672 1.724 ( 0.000 -0.000 2.343) 2.343 2.438 ( 0.000 -0.000 4.783) 4.783 2.438 ( 0.000 -0.000 4.783) 4.783 2.974 ( -0.000 0.000 -0.878) 0.878 3.287 ( -0.000 0.000 -0.736) 0.736 3.287 ( -0.000 0.000 -0.736) 0.736 4.035 ( 0.000 -0.000 1.834) 1.834 4.365 ( -0.000 0.000 -1.538) 1.538 4.532 ( -0.000 0.000 -0.171) 0.171 4.532 ( -0.000 0.000 -0.171) 0.171 7.501 ( -0.000 0.000 -1.072) 1.072 8.371 ( -0.000 0.000 -6.890) 6.890 9.572 ( 0.000 -0.000 3.608) 3.608 9.672 ( -0.000 0.000 -0.060) 0.060 9.672 ( -0.000 0.000 -0.060) 0.060 10.112 ( 0.000 -0.000 2.993) 2.993 ======================= Grid point 104 (45/60) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -8.224 -8.224 -0.913) 11.666 0.538 ( -17.499 -17.499 2.038) 24.831 0.859 ( 0.616 0.616 -2.008) 2.189 0.893 ( -0.726 -0.726 0.887) 1.357 0.926 ( -0.534 -0.534 -0.183) 0.777 1.012 ( -0.405 -0.405 0.358) 0.676 1.184 ( 0.069 0.069 -13.654) 13.654 1.324 ( 0.816 0.816 -0.039) 1.155 1.437 ( 0.476 0.476 -3.059) 3.132 1.489 ( 0.824 0.824 2.967) 3.188 1.533 ( 1.162 1.162 2.551) 3.034 1.596 ( 1.569 1.569 8.069) 8.368 1.679 ( 1.056 1.056 -5.149) 5.361 1.707 ( 2.004 2.004 -1.140) 3.055 1.812 ( -0.874 -0.874 5.184) 5.329 2.366 ( 3.292 3.292 -8.091) 9.335 2.565 ( 0.719 0.719 9.239) 9.294 2.993 ( -1.560 -1.560 -0.115) 2.209 3.370 ( 0.600 0.600 -2.927) 3.048 3.406 ( 1.476 1.476 1.811) 2.764 3.864 ( -1.274 -1.274 0.011) 1.801 4.261 ( 0.818 0.818 -0.147) 1.166 4.517 ( 0.013 0.013 0.771) 0.771 4.524 ( -2.063 -2.063 -0.701) 3.000 7.601 ( 2.893 2.893 -0.357) 4.107 8.673 ( 2.746 2.746 -0.728) 3.950 9.204 ( 5.396 5.396 1.281) 7.738 9.648 ( 1.486 1.486 -0.312) 2.124 9.703 ( -2.760 -2.760 0.139) 3.905 9.936 ( 0.084 0.084 -0.228) 0.257 ======================= Grid point 108 (46/60) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.000 5.748 -0.000) 5.748 0.782 ( 0.000 7.643 -0.000) 7.643 0.939 ( -0.000 -3.014 0.000) 3.014 1.029 ( -0.000 -3.140 0.000) 3.140 1.100 ( 0.000 0.254 -0.000) 0.254 1.103 ( -0.000 -0.551 0.000) 0.551 1.162 ( -0.000 -1.615 0.000) 1.615 1.226 ( 0.000 10.209 -0.000) 10.209 1.279 ( -0.000 -2.139 0.000) 2.139 1.468 ( 0.000 4.339 -0.000) 4.339 1.481 ( 0.000 2.151 -0.000) 2.151 1.605 ( -0.000 -0.284 0.000) 0.284 1.628 ( 0.000 4.702 -0.000) 4.702 1.659 ( 0.000 5.934 -0.000) 5.934 1.776 ( -0.000 -0.467 0.000) 0.467 2.258 ( -0.000 -4.973 0.000) 4.973 2.465 ( -0.000 -2.143 0.000) 2.143 3.124 ( 0.000 1.520 -0.000) 1.520 3.217 ( -0.000 -0.235 0.000) 0.235 3.317 ( -0.000 -0.830 0.000) 0.830 3.976 ( 0.000 1.217 -0.000) 1.217 4.198 ( -0.000 -0.598 0.000) 0.598 4.585 ( 0.000 0.603 -0.000) 0.603 4.628 ( 0.000 0.908 -0.000) 0.908 7.310 ( -0.000 -1.292 0.000) 1.292 8.375 ( 0.000 5.948 -0.000) 5.948 8.865 ( -0.000 -9.809 0.000) 9.809 9.481 ( -0.000 -1.968 0.000) 1.968 9.859 ( -0.000 -1.237 0.000) 1.237 9.920 ( 0.000 0.404 -0.000) 0.404 ======================= Grid point 109 (47/60) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 2.965 3.072 -0.000) 4.269 0.892 ( -1.236 -0.612 -0.000) 1.379 0.893 ( -1.625 4.314 -0.000) 4.610 0.974 ( 0.838 -3.133 0.000) 3.243 1.005 ( -7.271 -3.058 -0.000) 7.888 1.054 ( -6.600 -1.969 -0.000) 6.888 1.124 ( 1.927 -3.798 0.000) 4.259 1.166 ( -2.507 0.252 -0.000) 2.519 1.409 ( 4.540 3.602 0.000) 5.796 1.467 ( -3.980 -4.429 0.000) 5.955 1.515 ( -0.605 0.102 -0.000) 0.613 1.585 ( 3.390 0.979 0.000) 3.529 1.669 ( -3.723 4.837 -0.000) 6.104 1.772 ( 1.262 0.695 0.000) 1.440 1.865 ( 3.750 4.467 -0.000) 5.833 2.178 ( 0.284 -0.658 0.000) 0.716 2.481 ( 5.937 -3.996 0.000) 7.157 3.110 ( -2.032 -0.722 -0.000) 2.156 3.226 ( 0.440 -0.066 0.000) 0.445 3.341 ( 3.007 -0.001 0.000) 3.007 3.959 ( -1.881 -0.348 -0.000) 1.913 4.223 ( 0.932 2.174 -0.000) 2.366 4.565 ( -2.121 -1.360 -0.000) 2.520 4.625 ( -1.160 1.009 -0.000) 1.538 7.386 ( 5.713 1.902 0.000) 6.021 8.535 ( 3.755 4.479 -0.000) 5.845 8.838 ( 6.045 -0.077 0.000) 6.045 9.518 ( 3.414 1.602 0.000) 3.771 9.822 ( -1.378 -0.942 -0.000) 1.669 9.929 ( -0.002 0.405 -0.000) 0.405 ======================= Grid point 110 (48/60) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( 0.987 -0.987 0.000) 1.396 0.727 ( -3.641 3.641 -0.000) 5.149 0.869 ( -1.311 1.311 -0.000) 1.854 0.919 ( -1.861 1.861 -0.000) 2.633 0.948 ( 2.013 -2.013 0.000) 2.847 1.018 ( -2.901 2.901 -0.000) 4.103 1.104 ( 3.984 -3.984 0.000) 5.635 1.138 ( -6.774 6.774 -0.000) 9.579 1.357 ( 2.255 -2.255 0.000) 3.189 1.485 ( 2.335 -2.335 0.000) 3.302 1.561 ( 1.586 -1.586 0.000) 2.243 1.607 ( 1.142 -1.142 0.000) 1.616 1.679 ( -4.175 4.175 -0.000) 5.904 1.807 ( 0.936 -0.936 0.000) 1.323 1.910 ( 0.063 -0.063 0.000) 0.090 2.231 ( -0.252 0.252 -0.000) 0.357 2.502 ( 5.968 -5.968 0.000) 8.441 3.064 ( -0.540 0.540 -0.000) 0.764 3.229 ( 0.379 -0.379 0.000) 0.536 3.380 ( 1.827 -1.827 0.000) 2.584 3.930 ( -1.032 1.032 -0.000) 1.460 4.277 ( -1.064 1.064 -0.000) 1.505 4.500 ( -0.614 0.614 -0.000) 0.868 4.627 ( -1.109 1.109 -0.000) 1.568 7.486 ( 2.404 -2.404 0.000) 3.400 8.625 ( 1.544 -1.544 0.000) 2.183 8.938 ( 1.439 -1.439 0.000) 2.034 9.595 ( 0.869 -0.869 0.000) 1.228 9.785 ( -0.743 0.743 -0.000) 1.050 9.933 ( -0.229 0.229 -0.000) 0.324 ======================= Grid point 116 (49/60) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -0.000 -7.784 -6.899) 10.402 0.667 ( -0.000 -11.433 -5.955) 12.891 0.893 ( 0.000 -3.487 2.660) 4.386 0.948 ( 0.000 -2.524 1.787) 3.093 0.996 ( -0.000 -8.201 2.192) 8.489 1.089 ( 0.000 -1.184 4.107) 4.275 1.108 ( 0.000 -2.720 4.471) 5.234 1.212 ( 0.000 1.872 6.604) 6.864 1.265 ( -0.000 1.273 -3.260) 3.500 1.338 ( 0.000 5.015 -2.232) 5.489 1.420 ( -0.000 -2.529 -5.040) 5.638 1.560 ( -0.000 0.427 -1.317) 1.385 1.612 ( -0.000 4.783 -7.063) 8.531 1.790 ( -0.000 -0.033 -5.692) 5.692 1.886 ( -0.000 -3.063 -3.886) 4.948 2.300 ( 0.000 4.452 4.248) 6.153 2.343 ( 0.000 0.389 4.189) 4.207 3.024 ( -0.000 -2.992 -0.686) 3.069 3.285 ( 0.000 1.176 -0.260) 1.204 3.307 ( -0.000 -0.858 0.304) 0.910 3.962 ( 0.000 2.032 0.111) 2.035 4.345 ( 0.000 3.974 -1.154) 4.138 4.546 ( -0.000 -1.027 -0.152) 1.038 4.571 ( -0.000 -2.591 -0.341) 2.613 7.482 ( 0.000 3.778 -0.964) 3.899 8.485 ( -0.000 1.604 -6.492) 6.688 9.290 ( 0.000 14.852 2.459) 15.055 9.635 ( 0.000 3.586 -0.056) 3.586 9.776 ( -0.000 -4.657 1.044) 4.772 10.000 ( 0.000 3.353 1.334) 3.609 ======================= Grid point 130 (50/60) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( 0.000 4.186 10.110) 10.943 0.838 ( -0.000 -3.907 -4.443) 5.917 0.926 ( -0.000 -1.726 0.734) 1.875 0.955 ( -0.000 -3.948 1.108) 4.101 0.985 ( 0.000 -4.201 2.255) 4.768 1.057 ( 0.000 -4.388 3.281) 5.479 1.083 ( 0.000 -2.446 2.542) 3.527 1.238 ( 0.000 6.152 -0.242) 6.157 1.240 ( -0.000 -12.744 0.456) 12.752 1.368 ( -0.000 -2.311 -2.703) 3.556 1.544 ( -0.000 -0.613 -2.515) 2.589 1.569 ( -0.000 1.636 -1.267) 2.069 1.705 ( -0.000 0.569 -6.428) 6.453 1.837 ( 0.000 3.177 -1.287) 3.428 1.914 ( 0.000 3.956 0.219) 3.962 2.170 ( 0.000 2.219 0.821) 2.366 2.331 ( -0.000 -3.145 -0.450) 3.177 3.093 ( -0.000 -2.732 -0.261) 2.744 3.256 ( 0.000 1.680 0.119) 1.684 3.308 ( 0.000 -0.297 0.668) 0.731 3.957 ( -0.000 -0.871 -0.119) 0.879 4.276 ( 0.000 4.097 -0.399) 4.117 4.571 ( -0.000 -1.117 -0.063) 1.119 4.620 ( -0.000 -1.498 -0.257) 1.520 7.403 ( 0.000 5.058 -0.412) 5.075 8.535 ( -0.000 2.143 -2.841) 3.558 8.964 ( 0.000 13.593 1.374) 13.663 9.551 ( 0.000 4.524 -0.025) 4.524 9.815 ( -0.000 -1.474 0.441) 1.539 9.945 ( 0.000 0.995 0.494) 1.110 ======================= Grid point 131 (51/60) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 1.622 -1.622 -5.941) 6.368 0.826 ( 1.098 -1.098 0.554) 1.648 0.893 ( 1.324 -1.324 1.503) 2.401 0.933 ( 0.243 -0.243 2.550) 2.573 0.936 ( -0.756 0.756 7.535) 7.611 0.971 ( 3.714 -3.714 2.596) 5.859 1.047 ( 2.650 -2.650 2.291) 4.393 1.104 ( 7.163 -7.163 3.753) 10.803 1.322 ( -3.311 3.311 -0.514) 4.711 1.385 ( -0.339 0.339 -4.084) 4.113 1.537 ( 1.008 -1.008 -3.978) 4.225 1.574 ( -0.666 0.666 -0.826) 1.252 1.719 ( -0.296 0.296 -5.697) 5.712 1.878 ( -0.000 0.000 -3.363) 3.363 1.893 ( -3.751 3.751 0.006) 5.305 2.275 ( -0.225 0.225 3.103) 3.120 2.283 ( 2.915 -2.915 -0.332) 4.136 3.046 ( 1.227 -1.227 -0.391) 1.779 3.267 ( -1.251 1.251 0.662) 1.889 3.319 ( 1.047 -1.047 -0.105) 1.484 3.948 ( -0.472 0.472 0.064) 0.670 4.340 ( -2.307 2.307 -0.647) 3.326 4.528 ( -0.536 0.536 0.037) 0.759 4.609 ( 1.770 -1.770 -0.320) 2.524 7.477 ( -1.943 1.943 -0.569) 2.806 8.574 ( -1.063 1.063 -3.749) 4.039 9.147 ( -9.190 9.190 1.558) 13.089 9.622 ( -1.884 1.884 -0.070) 2.665 9.779 ( 1.506 -1.506 0.521) 2.192 9.959 ( -0.937 0.937 1.009) 1.665 ======================= Grid point 144 (52/60) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 0.000 3.996 -0.000) 3.996 0.904 ( 0.000 4.422 -0.000) 4.422 0.905 ( -0.000 -0.416 0.000) 0.416 0.963 ( -0.000 -3.519 0.000) 3.519 1.087 ( -0.000 -1.446 0.000) 1.446 1.105 ( 0.000 0.639 -0.000) 0.639 1.105 ( -0.000 -4.226 0.000) 4.226 1.205 ( -0.000 -4.439 0.000) 4.439 1.336 ( 0.000 1.438 -0.000) 1.438 1.515 ( -0.000 -5.307 0.000) 5.307 1.536 ( 0.000 2.889 -0.000) 2.889 1.549 ( 0.000 0.074 -0.000) 0.074 1.736 ( 0.000 6.064 -0.000) 6.064 1.755 ( 0.000 1.861 -0.000) 1.861 1.800 ( 0.000 4.685 -0.000) 4.685 2.182 ( -0.000 -2.632 0.000) 2.632 2.414 ( -0.000 -3.176 0.000) 3.176 3.131 ( -0.000 -0.829 0.000) 0.829 3.225 ( 0.000 1.067 -0.000) 1.067 3.305 ( -0.000 -0.370 0.000) 0.370 3.979 ( -0.000 -0.779 0.000) 0.779 4.214 ( 0.000 2.244 -0.000) 2.244 4.587 ( -0.000 -0.384 0.000) 0.384 4.637 ( -0.000 -0.082 0.000) 0.082 7.324 ( 0.000 2.774 -0.000) 2.774 8.495 ( 0.000 5.051 -0.000) 5.051 8.779 ( 0.000 2.333 -0.000) 2.333 9.482 ( 0.000 2.059 -0.000) 2.059 9.835 ( -0.000 -1.130 0.000) 1.130 9.929 ( 0.000 0.479 -0.000) 0.479 ======================= Grid point 145 (53/60) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.662 ( 0.013 3.869 -0.000) 3.869 0.868 ( -8.813 -6.676 -0.000) 11.057 0.894 ( -0.937 0.327 -0.000) 0.992 0.915 ( 1.217 -2.566 0.000) 2.840 0.946 ( -1.335 0.047 -0.000) 1.336 1.032 ( 2.991 -5.396 0.000) 6.170 1.060 ( -0.703 0.575 -0.000) 0.908 1.195 ( -0.404 0.170 -0.000) 0.438 1.321 ( 2.491 -6.716 0.000) 7.163 1.430 ( 3.105 -1.477 0.000) 3.439 1.541 ( -0.936 2.356 -0.000) 2.535 1.595 ( 0.628 -0.318 0.000) 0.704 1.770 ( -3.650 3.786 -0.000) 5.259 1.784 ( -0.332 2.189 -0.000) 2.214 1.913 ( -0.109 0.534 -0.000) 0.545 2.204 ( 2.676 2.764 -0.000) 3.848 2.391 ( 4.870 -5.180 0.000) 7.109 3.082 ( -1.121 -1.845 0.000) 2.159 3.235 ( -0.972 0.949 -0.000) 1.358 3.336 ( 2.491 -0.543 0.000) 2.549 3.949 ( -0.812 -0.470 -0.000) 0.938 4.283 ( 0.221 3.606 -0.000) 3.613 4.536 ( -2.554 -1.250 -0.000) 2.843 4.633 ( 0.390 -0.288 0.000) 0.485 7.434 ( 2.457 2.741 -0.000) 3.681 8.583 ( 2.026 1.277 0.000) 2.395 8.939 ( -0.940 9.098 -0.000) 9.146 9.569 ( 1.506 3.166 -0.000) 3.506 9.802 ( -0.834 -1.197 0.000) 1.459 9.937 ( -0.198 0.512 -0.000) 0.549 ======================= Grid point 151 (54/60) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.516 ( -0.000 0.000 -8.130) 8.130 0.516 ( -0.000 0.000 -8.130) 8.130 0.859 ( 0.000 -0.000 2.984) 2.984 0.859 ( 0.000 -0.000 2.984) 2.984 0.961 ( 0.000 -0.000 1.855) 1.855 1.076 ( 0.000 -0.000 4.249) 4.249 1.076 ( 0.000 -0.000 4.249) 4.249 1.237 ( -0.000 0.000 -2.369) 2.369 1.291 ( -0.000 0.000 -0.412) 0.412 1.393 ( -0.000 0.000 -3.337) 3.337 1.393 ( -0.000 0.000 -3.337) 3.337 1.562 ( -0.000 0.000 -0.568) 0.568 1.728 ( -0.000 0.000 -1.782) 1.782 1.789 ( -0.000 0.000 -6.012) 6.012 1.789 ( -0.000 0.000 -6.012) 6.012 2.349 ( 0.000 -0.000 4.521) 4.521 2.349 ( 0.000 -0.000 4.521) 4.521 2.990 ( -0.000 0.000 -0.874) 0.874 3.297 ( -0.000 0.000 -0.303) 0.303 3.297 ( -0.000 0.000 -0.303) 0.303 3.999 ( 0.000 -0.000 1.850) 1.850 4.394 ( -0.000 0.000 -1.531) 1.531 4.535 ( -0.000 0.000 -0.171) 0.171 4.535 ( -0.000 0.000 -0.171) 0.171 7.522 ( -0.000 0.000 -1.069) 1.069 8.506 ( -0.000 0.000 -7.278) 7.278 9.503 ( 0.000 -0.000 3.587) 3.587 9.673 ( -0.000 0.000 -0.060) 0.060 9.673 ( -0.000 0.000 -0.060) 0.060 10.049 ( 0.000 -0.000 3.588) 3.588 ======================= Grid point 165 (55/60) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( -0.000 -6.721 -6.036) 9.034 0.775 ( -0.000 -7.875 -5.474) 9.591 0.855 ( -0.000 -3.805 1.373) 4.045 0.916 ( 0.000 -0.009 2.276) 2.276 0.950 ( -0.000 -9.104 3.424) 9.726 0.972 ( 0.000 1.194 9.045) 9.123 1.006 ( 0.000 -1.371 4.596) 4.796 1.029 ( 0.000 -2.941 4.436) 5.322 1.371 ( 0.000 6.263 -1.250) 6.386 1.388 ( -0.000 3.300 -3.897) 5.106 1.521 ( -0.000 -1.716 -4.881) 5.174 1.582 ( -0.000 -0.319 -0.932) 0.985 1.724 ( -0.000 1.763 -4.674) 4.996 1.872 ( -0.000 0.770 -3.021) 3.118 1.939 ( -0.000 -2.203 -1.765) 2.823 2.238 ( 0.000 3.793 2.291) 4.431 2.284 ( 0.000 -1.036 2.046) 2.293 3.035 ( -0.000 -2.768 -0.436) 2.802 3.286 ( 0.000 1.246 0.035) 1.246 3.302 ( 0.000 -0.273 0.260) 0.377 3.956 ( 0.000 0.828 0.379) 0.911 4.362 ( 0.000 4.344 -0.677) 4.396 4.549 ( -0.000 -0.998 -0.094) 1.002 4.577 ( -0.000 -2.704 -0.255) 2.716 7.497 ( 0.000 3.942 -0.594) 3.987 8.588 ( -0.000 2.904 -4.232) 5.133 9.252 ( 0.000 14.663 1.495) 14.739 9.636 ( 0.000 3.594 -0.034) 3.594 9.761 ( -0.000 -4.507 0.549) 4.540 9.970 ( 0.000 1.488 1.546) 2.146 ======================= Grid point 179 (56/60) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 0.000 6.287 -0.000) 6.287 0.896 ( -0.000 -3.208 0.000) 3.208 0.910 ( 0.000 0.516 -0.000) 0.516 0.936 ( -0.000 -1.419 0.000) 1.419 1.001 ( -0.000 -6.136 0.000) 6.136 1.018 ( -0.000 -7.902 0.000) 7.902 1.045 ( -0.000 -3.027 0.000) 3.027 1.236 ( -0.000 -13.922 0.000) 13.922 1.241 ( 0.000 6.812 -0.000) 6.812 1.392 ( -0.000 -1.370 0.000) 1.370 1.569 ( 0.000 0.381 -0.000) 0.381 1.581 ( 0.000 1.568 -0.000) 1.568 1.767 ( 0.000 0.175 -0.000) 0.175 1.846 ( 0.000 4.495 -0.000) 4.495 1.908 ( 0.000 5.055 -0.000) 5.055 2.165 ( 0.000 1.116 -0.000) 1.116 2.338 ( -0.000 -4.407 0.000) 4.407 3.095 ( -0.000 -2.649 0.000) 2.649 3.254 ( 0.000 1.734 -0.000) 1.734 3.301 ( -0.000 -0.127 0.000) 0.127 3.958 ( -0.000 -0.963 0.000) 0.963 4.280 ( 0.000 4.237 -0.000) 4.237 4.571 ( -0.000 -1.099 0.000) 1.099 4.622 ( -0.000 -1.463 0.000) 1.463 7.407 ( 0.000 5.171 -0.000) 5.171 8.562 ( 0.000 2.985 -0.000) 2.985 8.952 ( 0.000 13.424 -0.000) 13.424 9.551 ( 0.000 4.530 -0.000) 4.530 9.811 ( -0.000 -1.596 0.000) 1.596 9.940 ( 0.000 0.667 -0.000) 0.667 ======================= Grid point 180 (57/60) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( -5.095 5.095 -0.000) 7.205 0.782 ( 1.055 -1.055 0.000) 1.491 0.864 ( 1.856 -1.856 0.000) 2.625 0.909 ( -0.590 0.590 -0.000) 0.835 0.932 ( 4.235 -4.235 0.000) 5.989 0.938 ( 1.213 -1.213 0.000) 1.715 1.023 ( 3.815 -3.815 0.000) 5.396 1.062 ( 9.485 -9.485 0.000) 13.414 1.327 ( -3.841 3.841 -0.000) 5.432 1.422 ( -0.568 0.568 -0.000) 0.804 1.575 ( 0.460 -0.460 0.000) 0.650 1.582 ( -0.706 0.706 -0.000) 0.998 1.774 ( 0.362 -0.362 0.000) 0.512 1.890 ( -4.795 4.795 -0.000) 6.781 1.909 ( -0.014 0.014 -0.000) 0.019 2.246 ( -0.440 0.440 -0.000) 0.622 2.288 ( 4.291 -4.291 0.000) 6.069 3.050 ( 1.181 -1.181 0.000) 1.670 3.260 ( -1.534 1.534 -0.000) 2.169 3.320 ( 1.096 -1.096 0.000) 1.550 3.947 ( -0.267 0.267 -0.000) 0.377 4.346 ( -2.364 2.364 -0.000) 3.343 4.527 ( -0.589 0.589 -0.000) 0.833 4.612 ( 1.789 -1.789 0.000) 2.530 7.482 ( -1.974 1.974 -0.000) 2.792 8.611 ( -1.515 1.515 -0.000) 2.143 9.132 ( -9.249 9.249 -0.000) 13.080 9.623 ( -1.869 1.869 -0.000) 2.643 9.774 ( 1.558 -1.558 0.000) 2.203 9.948 ( -0.530 0.530 -0.000) 0.750 ======================= Grid point 201 (58/60) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -0.000 0.000 -5.753) 5.753 0.648 ( -0.000 0.000 -5.753) 5.753 0.821 ( 0.000 -0.000 0.862) 0.862 0.821 ( 0.000 -0.000 0.862) 0.862 0.931 ( 0.000 -0.000 1.197) 1.197 0.993 ( 0.000 -0.000 4.542) 4.542 0.993 ( 0.000 -0.000 4.542) 4.542 1.034 ( 0.000 -0.000 10.329) 10.329 1.443 ( -0.000 0.000 -1.983) 1.983 1.443 ( -0.000 0.000 -1.983) 1.983 1.490 ( -0.000 0.000 -8.306) 8.306 1.571 ( -0.000 0.000 -0.349) 0.349 1.764 ( -0.000 0.000 -1.642) 1.642 1.878 ( -0.000 0.000 -3.393) 3.393 1.878 ( -0.000 0.000 -3.393) 3.393 2.281 ( 0.000 -0.000 2.619) 2.619 2.281 ( 0.000 -0.000 2.619) 2.619 3.004 ( -0.000 0.000 -0.537) 0.537 3.299 ( 0.000 -0.000 0.007) 0.007 3.299 ( 0.000 -0.000 0.007) 0.007 3.971 ( 0.000 -0.000 1.153) 1.153 4.417 ( -0.000 0.000 -0.942) 0.942 4.538 ( -0.000 0.000 -0.106) 0.106 4.538 ( -0.000 0.000 -0.106) 0.106 7.538 ( -0.000 0.000 -0.659) 0.659 8.622 ( -0.000 0.000 -4.793) 4.793 9.448 ( 0.000 -0.000 2.196) 2.196 9.674 ( -0.000 0.000 -0.037) 0.037 9.674 ( -0.000 0.000 -0.037) 0.037 9.989 ( 0.000 -0.000 2.629) 2.629 ======================= Grid point 217 (59/60) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( -0.000 -8.693 0.000) 8.693 0.815 ( 0.000 7.469 -0.000) 7.469 0.844 ( -0.000 -1.975 0.000) 1.975 0.887 ( -0.000 -3.811 0.000) 3.811 0.900 ( -0.000 -16.030 0.000) 16.030 0.918 ( 0.000 0.115 -0.000) 0.115 0.947 ( -0.000 -1.064 0.000) 1.064 0.982 ( -0.000 -4.443 0.000) 4.443 1.382 ( 0.000 6.686 -0.000) 6.686 1.421 ( 0.000 3.119 -0.000) 3.119 1.569 ( -0.000 -0.199 0.000) 0.199 1.591 ( -0.000 -0.600 0.000) 0.600 1.770 ( 0.000 0.350 -0.000) 0.350 1.900 ( 0.000 1.273 -0.000) 1.273 1.954 ( -0.000 -1.286 0.000) 1.286 2.217 ( 0.000 3.355 -0.000) 3.355 2.267 ( -0.000 -1.960 0.000) 1.960 3.039 ( -0.000 -2.687 0.000) 2.687 3.285 ( 0.000 1.274 -0.000) 1.274 3.299 ( -0.000 -0.067 0.000) 0.067 3.952 ( 0.000 0.375 -0.000) 0.375 4.368 ( 0.000 4.488 -0.000) 4.488 4.549 ( -0.000 -0.986 0.000) 0.986 4.580 ( -0.000 -2.748 0.000) 2.748 7.503 ( 0.000 4.004 -0.000) 4.004 8.629 ( 0.000 3.454 -0.000) 3.454 9.238 ( 0.000 14.512 -0.000) 14.512 9.637 ( 0.000 3.596 -0.000) 3.596 9.756 ( -0.000 -4.421 0.000) 4.421 9.954 ( 0.000 0.752 -0.000) 0.752 ======================= Grid point 254 (60/60) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -0.000 -0.000 0.000) 0.000 0.705 ( -0.000 -0.000 0.000) 0.000 0.824 ( -0.000 -0.000 0.000) 0.000 0.824 ( -0.000 -0.000 0.000) 0.000 0.920 ( -0.000 0.000 0.000) 0.000 0.930 ( -0.000 0.000 0.000) 0.000 0.937 ( -0.000 -0.000 0.000) 0.000 0.937 ( -0.000 -0.000 0.000) 0.000 1.462 ( -0.000 -0.000 0.000) 0.000 1.462 ( -0.000 -0.000 0.000) 0.000 1.567 ( 0.000 -0.000 0.000) 0.000 1.574 ( -0.000 -0.000 0.000) 0.000 1.780 ( -0.000 -0.000 0.000) 0.000 1.910 ( -0.000 0.000 0.000) 0.000 1.910 ( -0.000 -0.000 0.000) 0.000 2.257 ( -0.000 0.000 0.000) 0.000 2.257 ( -0.000 -0.000 0.000) 0.000 3.009 ( -0.000 -0.000 0.000) 0.000 3.299 ( -0.000 -0.000 0.000) 0.000 3.299 ( -0.000 -0.000 0.000) 0.000 3.960 ( -0.000 0.000 0.000) 0.000 4.426 ( -0.000 -0.000 0.000) 0.000 4.539 ( -0.000 -0.000 0.000) 0.000 4.539 ( -0.000 -0.000 0.000) 0.000 7.545 ( -0.000 -0.000 0.000) 0.000 8.669 ( -0.000 -0.000 0.000) 0.000 9.427 ( -0.000 -0.000 0.000) 0.000 9.674 ( -0.000 -0.000 0.000) 0.000 9.674 ( -0.000 -0.000 0.000) 0.000 9.963 ( -0.000 0.000 0.000) 0.000 =================== 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 3/14700 10.0 4.409 4.409 5.534 -0.000 0.000 0.000 3/14700 20.0 1.426 1.426 1.893 -0.000 0.000 0.000 3/14700 30.0 0.860 0.860 1.187 -0.000 0.000 0.000 3/14700 40.0 0.622 0.622 0.871 -0.000 0.000 0.000 3/14700 50.0 0.492 0.492 0.689 -0.000 0.000 0.000 3/14700 60.0 0.411 0.411 0.570 -0.000 0.000 0.000 3/14700 70.0 0.355 0.355 0.487 -0.000 0.000 0.000 3/14700 80.0 0.316 0.316 0.426 -0.000 0.000 0.000 3/14700 90.0 0.286 0.286 0.378 -0.000 0.000 0.000 3/14700 100.0 0.263 0.263 0.340 -0.000 0.000 0.000 3/14700 110.0 0.244 0.244 0.309 -0.000 0.000 0.000 3/14700 120.0 0.228 0.228 0.284 -0.000 0.000 0.000 3/14700 130.0 0.215 0.215 0.262 -0.000 0.000 0.000 3/14700 140.0 0.203 0.203 0.244 -0.000 0.000 0.000 3/14700 150.0 0.193 0.193 0.227 -0.000 0.000 0.000 3/14700 160.0 0.183 0.183 0.213 -0.000 0.000 0.000 3/14700 170.0 0.175 0.175 0.201 -0.000 0.000 0.000 3/14700 180.0 0.167 0.167 0.190 -0.000 0.000 0.000 3/14700 190.0 0.160 0.160 0.180 -0.000 0.000 0.000 3/14700 200.0 0.154 0.154 0.171 -0.000 0.000 0.000 3/14700 210.0 0.148 0.148 0.163 -0.000 0.000 0.000 3/14700 220.0 0.143 0.143 0.156 -0.000 0.000 0.000 3/14700 230.0 0.138 0.138 0.149 -0.000 0.000 0.000 3/14700 240.0 0.133 0.133 0.143 -0.000 0.000 0.000 3/14700 250.0 0.128 0.128 0.137 -0.000 0.000 0.000 3/14700 260.0 0.124 0.124 0.132 -0.000 0.000 0.000 3/14700 270.0 0.120 0.120 0.127 -0.000 0.000 0.000 3/14700 280.0 0.117 0.117 0.123 -0.000 0.000 0.000 3/14700 290.0 0.113 0.113 0.118 -0.000 0.000 0.000 3/14700 300.0 0.110 0.110 0.115 -0.000 0.000 0.000 3/14700 310.0 0.107 0.107 0.111 -0.000 0.000 0.000 3/14700 320.0 0.104 0.104 0.107 -0.000 0.000 0.000 3/14700 330.0 0.101 0.101 0.104 -0.000 0.000 0.000 3/14700 340.0 0.099 0.099 0.101 -0.000 0.000 0.000 3/14700 350.0 0.096 0.096 0.098 -0.000 0.000 0.000 3/14700 360.0 0.094 0.094 0.096 -0.000 0.000 0.000 3/14700 370.0 0.092 0.092 0.093 -0.000 0.000 0.000 3/14700 380.0 0.090 0.090 0.091 -0.000 0.000 0.000 3/14700 390.0 0.088 0.088 0.088 -0.000 0.000 0.000 3/14700 400.0 0.086 0.086 0.086 -0.000 0.000 0.000 3/14700 410.0 0.084 0.084 0.084 -0.000 0.000 0.000 3/14700 420.0 0.082 0.082 0.082 -0.000 0.000 0.000 3/14700 430.0 0.080 0.080 0.080 -0.000 0.000 0.000 3/14700 440.0 0.079 0.079 0.078 -0.000 0.000 0.000 3/14700 450.0 0.077 0.077 0.077 -0.000 0.000 0.000 3/14700 460.0 0.076 0.076 0.075 -0.000 0.000 0.000 3/14700 470.0 0.074 0.074 0.073 -0.000 0.000 0.000 3/14700 480.0 0.073 0.073 0.072 -0.000 0.000 0.000 3/14700 490.0 0.071 0.071 0.070 -0.000 0.000 0.000 3/14700 500.0 0.070 0.070 0.069 -0.000 0.000 0.000 3/14700 510.0 0.069 0.069 0.068 -0.000 0.000 0.000 3/14700 520.0 0.068 0.068 0.066 -0.000 0.000 0.000 3/14700 530.0 0.066 0.066 0.065 -0.000 0.000 0.000 3/14700 540.0 0.065 0.065 0.064 -0.000 0.000 0.000 3/14700 550.0 0.064 0.064 0.063 -0.000 0.000 0.000 3/14700 560.0 0.063 0.063 0.062 -0.000 0.000 0.000 3/14700 570.0 0.062 0.062 0.061 -0.000 0.000 0.000 3/14700 580.0 0.061 0.061 0.059 -0.000 0.000 0.000 3/14700 590.0 0.060 0.060 0.058 -0.000 0.000 0.000 3/14700 600.0 0.059 0.059 0.058 -0.000 0.000 0.000 3/14700 610.0 0.058 0.058 0.057 -0.000 0.000 0.000 3/14700 620.0 0.057 0.057 0.056 -0.000 0.000 0.000 3/14700 630.0 0.057 0.057 0.055 -0.000 0.000 0.000 3/14700 640.0 0.056 0.056 0.054 -0.000 0.000 0.000 3/14700 650.0 0.055 0.055 0.053 -0.000 0.000 0.000 3/14700 660.0 0.054 0.054 0.052 -0.000 0.000 0.000 3/14700 670.0 0.053 0.053 0.052 -0.000 0.000 0.000 3/14700 680.0 0.053 0.053 0.051 -0.000 0.000 0.000 3/14700 690.0 0.052 0.052 0.050 -0.000 0.000 0.000 3/14700 700.0 0.051 0.051 0.049 -0.000 0.000 0.000 3/14700 710.0 0.051 0.051 0.049 -0.000 0.000 0.000 3/14700 720.0 0.050 0.050 0.048 -0.000 0.000 0.000 3/14700 730.0 0.049 0.049 0.047 -0.000 0.000 0.000 3/14700 740.0 0.049 0.049 0.047 -0.000 0.000 0.000 3/14700 750.0 0.048 0.048 0.046 -0.000 0.000 0.000 3/14700 760.0 0.048 0.048 0.045 -0.000 0.000 0.000 3/14700 770.0 0.047 0.047 0.045 -0.000 0.000 0.000 3/14700 780.0 0.046 0.046 0.044 -0.000 0.000 0.000 3/14700 790.0 0.046 0.046 0.044 -0.000 0.000 0.000 3/14700 800.0 0.045 0.045 0.043 -0.000 0.000 0.000 3/14700 810.0 0.045 0.045 0.043 -0.000 0.000 0.000 3/14700 820.0 0.044 0.044 0.042 -0.000 0.000 0.000 3/14700 830.0 0.044 0.044 0.042 -0.000 0.000 0.000 3/14700 840.0 0.043 0.043 0.041 -0.000 0.000 0.000 3/14700 850.0 0.043 0.043 0.041 -0.000 0.000 0.000 3/14700 860.0 0.042 0.042 0.040 -0.000 0.000 0.000 3/14700 870.0 0.042 0.042 0.040 -0.000 0.000 0.000 3/14700 880.0 0.041 0.041 0.039 -0.000 0.000 0.000 3/14700 890.0 0.041 0.041 0.039 -0.000 0.000 0.000 3/14700 900.0 0.040 0.040 0.038 -0.000 0.000 0.000 3/14700 910.0 0.040 0.040 0.038 -0.000 0.000 0.000 3/14700 920.0 0.040 0.040 0.038 -0.000 0.000 0.000 3/14700 930.0 0.039 0.039 0.037 -0.000 0.000 0.000 3/14700 940.0 0.039 0.039 0.037 -0.000 0.000 0.000 3/14700 950.0 0.038 0.038 0.036 -0.000 0.000 0.000 3/14700 960.0 0.038 0.038 0.036 -0.000 0.000 0.000 3/14700 970.0 0.038 0.038 0.036 -0.000 0.000 0.000 3/14700 980.0 0.037 0.037 0.035 -0.000 0.000 0.000 3/14700 990.0 0.037 0.037 0.035 -0.000 0.000 0.000 3/14700 1000.0 0.037 0.037 0.035 -0.000 0.000 0.000 3/14700 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:28:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|