----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:59:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.313291130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.693020660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): *1 In 0.25000000000000 0.00000000000000 0.17579934086096 114.818 2 In 0.25000000000000 0.50000000000000 0.32420065913904 114.818 3 In 0.75000000000000 0.00000000000000 0.82420065913904 114.818 4 In 0.75000000000000 0.50000000000000 0.67579934086096 114.818 *5 In 0.65871322327050 0.25000000000000 0.25000000000000 114.818 6 In 0.84128677672950 0.75000000000000 0.25000000000000 114.818 7 In 0.34128677672950 0.75000000000000 0.75000000000000 114.818 8 In 0.15871322327050 0.25000000000000 0.75000000000000 114.818 *9 I 0.51251921187905 0.95019206657733 0.31875189351384 126.904 10 I 0.51251921187905 0.54980793342267 0.18124810648616 126.904 11 I 0.98748078812095 0.45019206657733 0.18124810648616 126.904 12 I 0.98748078812095 0.04980793342267 0.31875189351384 126.904 13 I 0.48748078812095 0.04980793342267 0.68124810648616 126.904 14 I 0.48748078812095 0.45019206657733 0.81875189351384 126.904 15 I 0.01251921187905 0.54980793342267 0.81875189351384 126.904 16 I 0.01251921187905 0.95019206657733 0.68124810648616 126.904 *17 I 0.34874696575963 0.20003273565881 0.04070501017595 126.904 18 I 0.34874696575963 0.29996726434119 0.45929498982405 126.904 19 I 0.15125303424037 0.70003273565881 0.45929498982405 126.904 20 I 0.15125303424037 0.79996726434119 0.04070501017595 126.904 21 I 0.65125303424037 0.79996726434119 0.95929498982405 126.904 22 I 0.65125303424037 0.70003273565881 0.54070501017595 126.904 23 I 0.84874696575963 0.29996726434119 0.54070501017595 126.904 24 I 0.84874696575963 0.20003273565881 0.95929498982405 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.313291130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.693020660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): *1 In 0.25000000000000 0.00000000000000 0.17579934086096 114.818 > 1 2 In 0.25000000000000 0.50000000000000 0.32420065913904 114.818 > 2 3 In 0.75000000000000 0.00000000000000 0.82420065913904 114.818 > 3 4 In 0.75000000000000 0.50000000000000 0.67579934086096 114.818 > 4 *5 In 0.65871322327050 0.25000000000000 0.25000000000000 114.818 > 5 6 In 0.84128677672950 0.75000000000000 0.25000000000000 114.818 > 6 7 In 0.34128677672950 0.75000000000000 0.75000000000000 114.818 > 7 8 In 0.15871322327050 0.25000000000000 0.75000000000000 114.818 > 8 *9 I 0.51251921187905 0.95019206657733 0.31875189351384 126.904 > 9 10 I 0.51251921187905 0.54980793342267 0.18124810648616 126.904 > 10 11 I 0.98748078812095 0.45019206657733 0.18124810648616 126.904 > 11 12 I 0.98748078812095 0.04980793342267 0.31875189351384 126.904 > 12 13 I 0.48748078812095 0.04980793342267 0.68124810648616 126.904 > 13 14 I 0.48748078812095 0.45019206657733 0.81875189351384 126.904 > 14 15 I 0.01251921187905 0.54980793342267 0.81875189351384 126.904 > 15 16 I 0.01251921187905 0.95019206657733 0.68124810648616 126.904 > 16 *17 I 0.34874696575963 0.20003273565881 0.04070501017595 126.904 > 17 18 I 0.34874696575963 0.29996726434119 0.45929498982405 126.904 > 18 19 I 0.15125303424037 0.70003273565881 0.45929498982405 126.904 > 19 20 I 0.15125303424037 0.79996726434119 0.04070501017595 126.904 > 20 21 I 0.65125303424037 0.79996726434119 0.95929498982405 126.904 > 21 22 I 0.65125303424037 0.70003273565881 0.54070501017595 126.904 > 22 23 I 0.84874696575963 0.29996726434119 0.54070501017595 126.904 > 23 24 I 0.84874696575963 0.20003273565881 0.95929498982405 126.904 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.626582259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.386041320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): *1 In 0.12500000000000 0.00000000000000 0.17579934086096 114.818 > 1 2 In 0.62500000000000 0.00000000000000 0.17579934086096 114.818 > 1 3 In 0.12500000000000 0.50000000000000 0.17579934086096 114.818 > 1 4 In 0.62500000000000 0.50000000000000 0.17579934086096 114.818 > 1 5 In 0.12500000000000 0.25000000000000 0.32420065913904 114.818 > 2 6 In 0.62500000000000 0.25000000000000 0.32420065913904 114.818 > 2 7 In 0.12500000000000 0.75000000000000 0.32420065913904 114.818 > 2 8 In 0.62500000000000 0.75000000000000 0.32420065913904 114.818 > 2 9 In 0.37500000000000 0.00000000000000 0.82420065913904 114.818 > 3 10 In 0.87500000000000 0.00000000000000 0.82420065913904 114.818 > 3 11 In 0.37500000000000 0.50000000000000 0.82420065913904 114.818 > 3 12 In 0.87500000000000 0.50000000000000 0.82420065913904 114.818 > 3 13 In 0.37500000000000 0.25000000000000 0.67579934086096 114.818 > 4 14 In 0.87500000000000 0.25000000000000 0.67579934086096 114.818 > 4 15 In 0.37500000000000 0.75000000000000 0.67579934086096 114.818 > 4 16 In 0.87500000000000 0.75000000000000 0.67579934086096 114.818 > 4 *17 In 0.32935661163525 0.12500000000000 0.25000000000000 114.818 > 5 18 In 0.82935661163525 0.12500000000000 0.25000000000000 114.818 > 5 19 In 0.32935661163525 0.62500000000000 0.25000000000000 114.818 > 5 20 In 0.82935661163525 0.62500000000000 0.25000000000000 114.818 > 5 21 In 0.42064338836475 0.37500000000000 0.25000000000000 114.818 > 6 22 In 0.92064338836475 0.37500000000000 0.25000000000000 114.818 > 6 23 In 0.42064338836475 0.87500000000000 0.25000000000000 114.818 > 6 24 In 0.92064338836475 0.87500000000000 0.25000000000000 114.818 > 6 25 In 0.17064338836475 0.37500000000000 0.75000000000000 114.818 > 7 26 In 0.67064338836475 0.37500000000000 0.75000000000000 114.818 > 7 27 In 0.17064338836475 0.87500000000000 0.75000000000000 114.818 > 7 28 In 0.67064338836475 0.87500000000000 0.75000000000000 114.818 > 7 29 In 0.07935661163525 0.12500000000000 0.75000000000000 114.818 > 8 30 In 0.57935661163525 0.12500000000000 0.75000000000000 114.818 > 8 31 In 0.07935661163525 0.62500000000000 0.75000000000000 114.818 > 8 32 In 0.57935661163525 0.62500000000000 0.75000000000000 114.818 > 8 *33 I 0.25625960593952 0.47509603328866 0.31875189351384 126.904 > 9 34 I 0.75625960593952 0.47509603328866 0.31875189351384 126.904 > 9 35 I 0.25625960593952 0.97509603328866 0.31875189351384 126.904 > 9 36 I 0.75625960593952 0.97509603328866 0.31875189351384 126.904 > 9 37 I 0.25625960593952 0.27490396671134 0.18124810648616 126.904 > 10 38 I 0.75625960593952 0.27490396671134 0.18124810648616 126.904 > 10 39 I 0.25625960593952 0.77490396671134 0.18124810648616 126.904 > 10 40 I 0.75625960593952 0.77490396671134 0.18124810648616 126.904 > 10 41 I 0.49374039406048 0.22509603328866 0.18124810648616 126.904 > 11 42 I 0.99374039406048 0.22509603328866 0.18124810648616 126.904 > 11 43 I 0.49374039406048 0.72509603328866 0.18124810648616 126.904 > 11 44 I 0.99374039406048 0.72509603328866 0.18124810648616 126.904 > 11 45 I 0.49374039406048 0.02490396671134 0.31875189351384 126.904 > 12 46 I 0.99374039406048 0.02490396671134 0.31875189351384 126.904 > 12 47 I 0.49374039406048 0.52490396671134 0.31875189351384 126.904 > 12 48 I 0.99374039406048 0.52490396671134 0.31875189351384 126.904 > 12 49 I 0.24374039406048 0.02490396671134 0.68124810648616 126.904 > 13 50 I 0.74374039406048 0.02490396671134 0.68124810648616 126.904 > 13 51 I 0.24374039406048 0.52490396671134 0.68124810648616 126.904 > 13 52 I 0.74374039406048 0.52490396671134 0.68124810648616 126.904 > 13 53 I 0.24374039406048 0.22509603328866 0.81875189351384 126.904 > 14 54 I 0.74374039406048 0.22509603328866 0.81875189351384 126.904 > 14 55 I 0.24374039406048 0.72509603328866 0.81875189351384 126.904 > 14 56 I 0.74374039406048 0.72509603328866 0.81875189351384 126.904 > 14 57 I 0.00625960593952 0.27490396671134 0.81875189351384 126.904 > 15 58 I 0.50625960593952 0.27490396671134 0.81875189351384 126.904 > 15 59 I 0.00625960593952 0.77490396671134 0.81875189351384 126.904 > 15 60 I 0.50625960593952 0.77490396671134 0.81875189351384 126.904 > 15 61 I 0.00625960593952 0.47509603328866 0.68124810648616 126.904 > 16 62 I 0.50625960593952 0.47509603328866 0.68124810648616 126.904 > 16 63 I 0.00625960593952 0.97509603328866 0.68124810648616 126.904 > 16 64 I 0.50625960593952 0.97509603328866 0.68124810648616 126.904 > 16 *65 I 0.17437348287981 0.10001636782940 0.04070501017595 126.904 > 17 66 I 0.67437348287981 0.10001636782940 0.04070501017595 126.904 > 17 67 I 0.17437348287981 0.60001636782940 0.04070501017595 126.904 > 17 68 I 0.67437348287981 0.60001636782940 0.04070501017595 126.904 > 17 69 I 0.17437348287981 0.14998363217060 0.45929498982405 126.904 > 18 70 I 0.67437348287981 0.14998363217060 0.45929498982405 126.904 > 18 71 I 0.17437348287981 0.64998363217060 0.45929498982405 126.904 > 18 72 I 0.67437348287981 0.64998363217060 0.45929498982405 126.904 > 18 73 I 0.07562651712019 0.35001636782940 0.45929498982405 126.904 > 19 74 I 0.57562651712019 0.35001636782940 0.45929498982405 126.904 > 19 75 I 0.07562651712019 0.85001636782940 0.45929498982405 126.904 > 19 76 I 0.57562651712019 0.85001636782940 0.45929498982405 126.904 > 19 77 I 0.07562651712019 0.39998363217060 0.04070501017595 126.904 > 20 78 I 0.57562651712019 0.39998363217060 0.04070501017595 126.904 > 20 79 I 0.07562651712019 0.89998363217060 0.04070501017595 126.904 > 20 80 I 0.57562651712019 0.89998363217060 0.04070501017595 126.904 > 20 81 I 0.32562651712019 0.39998363217060 0.95929498982405 126.904 > 21 82 I 0.82562651712019 0.39998363217060 0.95929498982405 126.904 > 21 83 I 0.32562651712019 0.89998363217060 0.95929498982405 126.904 > 21 84 I 0.82562651712019 0.89998363217060 0.95929498982405 126.904 > 21 85 I 0.32562651712019 0.35001636782940 0.54070501017595 126.904 > 22 86 I 0.82562651712019 0.35001636782940 0.54070501017595 126.904 > 22 87 I 0.32562651712019 0.85001636782940 0.54070501017595 126.904 > 22 88 I 0.82562651712019 0.85001636782940 0.54070501017595 126.904 > 22 89 I 0.42437348287981 0.14998363217060 0.54070501017595 126.904 > 23 90 I 0.92437348287981 0.14998363217060 0.54070501017595 126.904 > 23 91 I 0.42437348287981 0.64998363217060 0.54070501017595 126.904 > 23 92 I 0.92437348287981 0.64998363217060 0.54070501017595 126.904 > 23 93 I 0.42437348287981 0.10001636782940 0.95929498982405 126.904 > 24 94 I 0.92437348287981 0.10001636782940 0.95929498982405 126.904 > 24 95 I 0.42437348287981 0.60001636782940 0.95929498982405 126.904 > 24 96 I 0.92437348287981 0.60001636782940 0.95929498982405 126.904 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2452191 0.0000000 0.0000000 0.0000000 5.8549132 0.0000000 0.0000000 0.0000000 5.6597211 -------------------------- Born effective charges -------------------------- 1 In 3.3811558 0.3619693 0.0000000 0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 2 In 3.3811558 -0.3619693 0.0000000 -0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 3 In 3.3811558 0.3619693 0.0000000 0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 4 In 3.3811558 -0.3619693 0.0000000 -0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 5 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 0.2002715 0.0000000 0.3191370 2.0317465 6 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 -0.2002715 0.0000000 -0.3191370 2.0317465 7 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 0.2002715 0.0000000 0.3191370 2.0317465 8 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 -0.2002715 0.0000000 -0.3191370 2.0317465 9 I -1.9003718 0.1760743 -0.7025006 0.3445751 -1.3462480 0.3674021 -0.6664488 0.2220091 -0.8353907 10 I -1.9003718 -0.1760743 0.7025006 -0.3445751 -1.3462480 0.3674021 0.6664488 0.2220091 -0.8353907 11 I -1.9003718 -0.1760743 -0.7025006 -0.3445751 -1.3462480 -0.3674021 -0.6664488 -0.2220091 -0.8353907 12 I -1.9003718 0.1760743 0.7025006 0.3445751 -1.3462480 -0.3674021 0.6664488 -0.2220091 -0.8353907 13 I -1.9003718 0.1760743 -0.7025006 0.3445751 -1.3462480 0.3674021 -0.6664488 0.2220091 -0.8353907 14 I -1.9003718 -0.1760743 0.7025006 -0.3445751 -1.3462480 0.3674021 0.6664488 0.2220091 -0.8353907 15 I -1.9003718 -0.1760743 -0.7025006 -0.3445751 -1.3462480 -0.3674021 -0.6664488 -0.2220091 -0.8353907 16 I -1.9003718 0.1760743 0.7025006 0.3445751 -1.3462480 -0.3674021 0.6664488 -0.2220091 -0.8353907 17 I -1.1073251 -0.2659192 -0.5214501 -0.2321015 -1.1277918 0.3343093 -0.3886246 0.3994061 -1.3592666 18 I -1.1073251 0.2659192 0.5214501 0.2321015 -1.1277918 0.3343093 0.3886246 0.3994061 -1.3592666 19 I -1.1073251 0.2659192 -0.5214501 0.2321015 -1.1277918 -0.3343093 -0.3886246 -0.3994061 -1.3592666 20 I -1.1073251 -0.2659192 0.5214501 -0.2321015 -1.1277918 -0.3343093 0.3886246 -0.3994061 -1.3592666 21 I -1.1073251 -0.2659192 -0.5214501 -0.2321015 -1.1277918 0.3343093 -0.3886246 0.3994061 -1.3592666 22 I -1.1073251 0.2659192 0.5214501 0.2321015 -1.1277918 0.3343093 0.3886246 0.3994061 -1.3592666 23 I -1.1073251 0.2659192 -0.5214501 0.2321015 -1.1277918 -0.3343093 -0.3886246 -0.3994061 -1.3592666 24 I -1.1073251 -0.2659192 0.5214501 -0.2321015 -1.1277918 -0.3343093 0.3886246 -0.3994061 -1.3592666 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1371 Number of blocks in projector: 1371 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: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 286 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 282 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 171 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 171 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 171 Use standard eigh solver. Tree of FC basis block matrices: - (1371, 1343), data: False |-- (171, 167), data: True |-- (171, 167), data: True |-- (171, 167), data: True |-- (282, 278), data: True |-- (286, 280), data: True |-- (290, 284), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.470 Solver_block: 200 / 400 - Time: 1.477 Solver_block: 300 / 400 - Time: 1.473 Solver_block: 400 / 400 - Time: 1.478 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.929 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1371 Number of blocks in projector: 1371 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: 290 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 286 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 282 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 171 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 171 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 171 Use standard eigh solver. Tree of FC basis block matrices: - (1371, 1343), data: False |-- (171, 167), data: True |-- (171, 167), data: True |-- (171, 167), data: True |-- (282, 278), data: True |-- (286, 280), data: True |-- (290, 284), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:59:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:59:54]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.313291130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.693020660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): 1 In 0.25000000000000 0.00000000000000 0.17579934086096 114.818 2 In 0.25000000000000 0.50000000000000 0.32420065913904 114.818 3 In 0.75000000000000 0.00000000000000 0.82420065913904 114.818 4 In 0.75000000000000 0.50000000000000 0.67579934086096 114.818 5 In 0.65871322327050 0.25000000000000 0.25000000000000 114.818 6 In 0.84128677672950 0.75000000000000 0.25000000000000 114.818 7 In 0.34128677672950 0.75000000000000 0.75000000000000 114.818 8 In 0.15871322327050 0.25000000000000 0.75000000000000 114.818 9 I 0.51251921187905 0.95019206657733 0.31875189351384 126.904 10 I 0.51251921187905 0.54980793342267 0.18124810648616 126.904 11 I 0.98748078812095 0.45019206657733 0.18124810648616 126.904 12 I 0.98748078812095 0.04980793342267 0.31875189351384 126.904 13 I 0.48748078812095 0.04980793342267 0.68124810648616 126.904 14 I 0.48748078812095 0.45019206657733 0.81875189351384 126.904 15 I 0.01251921187905 0.54980793342267 0.81875189351384 126.904 16 I 0.01251921187905 0.95019206657733 0.68124810648616 126.904 17 I 0.34874696575963 0.20003273565881 0.04070501017595 126.904 18 I 0.34874696575963 0.29996726434119 0.45929498982405 126.904 19 I 0.15125303424037 0.70003273565881 0.45929498982405 126.904 20 I 0.15125303424037 0.79996726434119 0.04070501017595 126.904 21 I 0.65125303424037 0.79996726434119 0.95929498982405 126.904 22 I 0.65125303424037 0.70003273565881 0.54070501017595 126.904 23 I 0.84874696575963 0.29996726434119 0.54070501017595 126.904 24 I 0.84874696575963 0.20003273565881 0.95929498982405 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.626582259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.386041320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): 1 In 0.12500000000000 0.00000000000000 0.17579934086096 114.818 > 1 2 In 0.62500000000000 0.00000000000000 0.17579934086096 114.818 > 1 3 In 0.12500000000000 0.50000000000000 0.17579934086096 114.818 > 1 4 In 0.62500000000000 0.50000000000000 0.17579934086096 114.818 > 1 5 In 0.12500000000000 0.25000000000000 0.32420065913904 114.818 > 5 6 In 0.62500000000000 0.25000000000000 0.32420065913904 114.818 > 5 7 In 0.12500000000000 0.75000000000000 0.32420065913904 114.818 > 5 8 In 0.62500000000000 0.75000000000000 0.32420065913904 114.818 > 5 9 In 0.37500000000000 0.00000000000000 0.82420065913904 114.818 > 9 10 In 0.87500000000000 0.00000000000000 0.82420065913904 114.818 > 9 11 In 0.37500000000000 0.50000000000000 0.82420065913904 114.818 > 9 12 In 0.87500000000000 0.50000000000000 0.82420065913904 114.818 > 9 13 In 0.37500000000000 0.25000000000000 0.67579934086096 114.818 > 13 14 In 0.87500000000000 0.25000000000000 0.67579934086096 114.818 > 13 15 In 0.37500000000000 0.75000000000000 0.67579934086096 114.818 > 13 16 In 0.87500000000000 0.75000000000000 0.67579934086096 114.818 > 13 17 In 0.32935661163525 0.12500000000000 0.25000000000000 114.818 > 17 18 In 0.82935661163525 0.12500000000000 0.25000000000000 114.818 > 17 19 In 0.32935661163525 0.62500000000000 0.25000000000000 114.818 > 17 20 In 0.82935661163525 0.62500000000000 0.25000000000000 114.818 > 17 21 In 0.42064338836475 0.37500000000000 0.25000000000000 114.818 > 21 22 In 0.92064338836475 0.37500000000000 0.25000000000000 114.818 > 21 23 In 0.42064338836475 0.87500000000000 0.25000000000000 114.818 > 21 24 In 0.92064338836475 0.87500000000000 0.25000000000000 114.818 > 21 25 In 0.17064338836475 0.37500000000000 0.75000000000000 114.818 > 25 26 In 0.67064338836475 0.37500000000000 0.75000000000000 114.818 > 25 27 In 0.17064338836475 0.87500000000000 0.75000000000000 114.818 > 25 28 In 0.67064338836475 0.87500000000000 0.75000000000000 114.818 > 25 29 In 0.07935661163525 0.12500000000000 0.75000000000000 114.818 > 29 30 In 0.57935661163525 0.12500000000000 0.75000000000000 114.818 > 29 31 In 0.07935661163525 0.62500000000000 0.75000000000000 114.818 > 29 32 In 0.57935661163525 0.62500000000000 0.75000000000000 114.818 > 29 33 I 0.25625960593952 0.47509603328866 0.31875189351384 126.904 > 33 34 I 0.75625960593952 0.47509603328866 0.31875189351384 126.904 > 33 35 I 0.25625960593952 0.97509603328866 0.31875189351384 126.904 > 33 36 I 0.75625960593952 0.97509603328866 0.31875189351384 126.904 > 33 37 I 0.25625960593952 0.27490396671134 0.18124810648616 126.904 > 37 38 I 0.75625960593952 0.27490396671134 0.18124810648616 126.904 > 37 39 I 0.25625960593952 0.77490396671134 0.18124810648616 126.904 > 37 40 I 0.75625960593952 0.77490396671134 0.18124810648616 126.904 > 37 41 I 0.49374039406048 0.22509603328866 0.18124810648616 126.904 > 41 42 I 0.99374039406048 0.22509603328866 0.18124810648616 126.904 > 41 43 I 0.49374039406048 0.72509603328866 0.18124810648616 126.904 > 41 44 I 0.99374039406048 0.72509603328866 0.18124810648616 126.904 > 41 45 I 0.49374039406048 0.02490396671134 0.31875189351384 126.904 > 45 46 I 0.99374039406048 0.02490396671134 0.31875189351384 126.904 > 45 47 I 0.49374039406048 0.52490396671134 0.31875189351384 126.904 > 45 48 I 0.99374039406048 0.52490396671134 0.31875189351384 126.904 > 45 49 I 0.24374039406048 0.02490396671134 0.68124810648616 126.904 > 49 50 I 0.74374039406048 0.02490396671134 0.68124810648616 126.904 > 49 51 I 0.24374039406048 0.52490396671134 0.68124810648616 126.904 > 49 52 I 0.74374039406048 0.52490396671134 0.68124810648616 126.904 > 49 53 I 0.24374039406048 0.22509603328866 0.81875189351384 126.904 > 53 54 I 0.74374039406048 0.22509603328866 0.81875189351384 126.904 > 53 55 I 0.24374039406048 0.72509603328866 0.81875189351384 126.904 > 53 56 I 0.74374039406048 0.72509603328866 0.81875189351384 126.904 > 53 57 I 0.00625960593952 0.27490396671134 0.81875189351384 126.904 > 57 58 I 0.50625960593952 0.27490396671134 0.81875189351384 126.904 > 57 59 I 0.00625960593952 0.77490396671134 0.81875189351384 126.904 > 57 60 I 0.50625960593952 0.77490396671134 0.81875189351384 126.904 > 57 61 I 0.00625960593952 0.47509603328866 0.68124810648616 126.904 > 61 62 I 0.50625960593952 0.47509603328866 0.68124810648616 126.904 > 61 63 I 0.00625960593952 0.97509603328866 0.68124810648616 126.904 > 61 64 I 0.50625960593952 0.97509603328866 0.68124810648616 126.904 > 61 65 I 0.17437348287981 0.10001636782940 0.04070501017595 126.904 > 65 66 I 0.67437348287981 0.10001636782940 0.04070501017595 126.904 > 65 67 I 0.17437348287981 0.60001636782940 0.04070501017595 126.904 > 65 68 I 0.67437348287981 0.60001636782940 0.04070501017595 126.904 > 65 69 I 0.17437348287981 0.14998363217060 0.45929498982405 126.904 > 69 70 I 0.67437348287981 0.14998363217060 0.45929498982405 126.904 > 69 71 I 0.17437348287981 0.64998363217060 0.45929498982405 126.904 > 69 72 I 0.67437348287981 0.64998363217060 0.45929498982405 126.904 > 69 73 I 0.07562651712019 0.35001636782940 0.45929498982405 126.904 > 73 74 I 0.57562651712019 0.35001636782940 0.45929498982405 126.904 > 73 75 I 0.07562651712019 0.85001636782940 0.45929498982405 126.904 > 73 76 I 0.57562651712019 0.85001636782940 0.45929498982405 126.904 > 73 77 I 0.07562651712019 0.39998363217060 0.04070501017595 126.904 > 77 78 I 0.57562651712019 0.39998363217060 0.04070501017595 126.904 > 77 79 I 0.07562651712019 0.89998363217060 0.04070501017595 126.904 > 77 80 I 0.57562651712019 0.89998363217060 0.04070501017595 126.904 > 77 81 I 0.32562651712019 0.39998363217060 0.95929498982405 126.904 > 81 82 I 0.82562651712019 0.39998363217060 0.95929498982405 126.904 > 81 83 I 0.32562651712019 0.89998363217060 0.95929498982405 126.904 > 81 84 I 0.82562651712019 0.89998363217060 0.95929498982405 126.904 > 81 85 I 0.32562651712019 0.35001636782940 0.54070501017595 126.904 > 85 86 I 0.82562651712019 0.35001636782940 0.54070501017595 126.904 > 85 87 I 0.32562651712019 0.85001636782940 0.54070501017595 126.904 > 85 88 I 0.82562651712019 0.85001636782940 0.54070501017595 126.904 > 85 89 I 0.42437348287981 0.14998363217060 0.54070501017595 126.904 > 89 90 I 0.92437348287981 0.14998363217060 0.54070501017595 126.904 > 89 91 I 0.42437348287981 0.64998363217060 0.54070501017595 126.904 > 89 92 I 0.92437348287981 0.64998363217060 0.54070501017595 126.904 > 89 93 I 0.42437348287981 0.10001636782940 0.95929498982405 126.904 > 93 94 I 0.92437348287981 0.10001636782940 0.95929498982405 126.904 > 93 95 I 0.42437348287981 0.60001636782940 0.95929498982405 126.904 > 93 96 I 0.92437348287981 0.60001636782940 0.95929498982405 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 6.2452191 0.0000000 0.0000000 0.0000000 5.8549132 0.0000000 0.0000000 0.0000000 5.6597211 -------------------------- Born effective charges -------------------------- 1 In 3.3811558 0.3619693 0.0000000 0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 2 In 3.3811558 -0.3619693 0.0000000 -0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 3 In 3.3811558 0.3619693 0.0000000 0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 4 In 3.3811558 -0.3619693 0.0000000 -0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 5 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 0.2002715 0.0000000 0.3191370 2.0317465 6 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 -0.2002715 0.0000000 -0.3191370 2.0317465 7 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 0.2002715 0.0000000 0.3191370 2.0317465 8 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 -0.2002715 0.0000000 -0.3191370 2.0317465 9 I -1.9003718 0.1760743 -0.7025006 0.3445751 -1.3462480 0.3674021 -0.6664488 0.2220091 -0.8353907 10 I -1.9003718 -0.1760743 0.7025006 -0.3445751 -1.3462480 0.3674021 0.6664488 0.2220091 -0.8353907 11 I -1.9003718 -0.1760743 -0.7025006 -0.3445751 -1.3462480 -0.3674021 -0.6664488 -0.2220091 -0.8353907 12 I -1.9003718 0.1760743 0.7025006 0.3445751 -1.3462480 -0.3674021 0.6664488 -0.2220091 -0.8353907 13 I -1.9003718 0.1760743 -0.7025006 0.3445751 -1.3462480 0.3674021 -0.6664488 0.2220091 -0.8353907 14 I -1.9003718 -0.1760743 0.7025006 -0.3445751 -1.3462480 0.3674021 0.6664488 0.2220091 -0.8353907 15 I -1.9003718 -0.1760743 -0.7025006 -0.3445751 -1.3462480 -0.3674021 -0.6664488 -0.2220091 -0.8353907 16 I -1.9003718 0.1760743 0.7025006 0.3445751 -1.3462480 -0.3674021 0.6664488 -0.2220091 -0.8353907 17 I -1.1073251 -0.2659192 -0.5214501 -0.2321015 -1.1277918 0.3343093 -0.3886246 0.3994061 -1.3592666 18 I -1.1073251 0.2659192 0.5214501 0.2321015 -1.1277918 0.3343093 0.3886246 0.3994061 -1.3592666 19 I -1.1073251 0.2659192 -0.5214501 0.2321015 -1.1277918 -0.3343093 -0.3886246 -0.3994061 -1.3592666 20 I -1.1073251 -0.2659192 0.5214501 -0.2321015 -1.1277918 -0.3343093 0.3886246 -0.3994061 -1.3592666 21 I -1.1073251 -0.2659192 -0.5214501 -0.2321015 -1.1277918 0.3343093 -0.3886246 0.3994061 -1.3592666 22 I -1.1073251 0.2659192 0.5214501 0.2321015 -1.1277918 0.3343093 0.3886246 0.3994061 -1.3592666 23 I -1.1073251 0.2659192 -0.5214501 0.2321015 -1.1277918 -0.3343093 -0.3886246 -0.3994061 -1.3592666 24 I -1.1073251 -0.2659192 0.5214501 -0.2321015 -1.1277918 -0.3343093 0.3886246 -0.3994061 -1.3592666 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:00:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:00:09]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnna (52) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.313291130000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.693020660000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): 1 In 0.25000000000000 0.00000000000000 0.17579934086096 114.818 2 In 0.25000000000000 0.50000000000000 0.32420065913904 114.818 3 In 0.75000000000000 0.00000000000000 0.82420065913904 114.818 4 In 0.75000000000000 0.50000000000000 0.67579934086096 114.818 5 In 0.65871322327050 0.25000000000000 0.25000000000000 114.818 6 In 0.84128677672950 0.75000000000000 0.25000000000000 114.818 7 In 0.34128677672950 0.75000000000000 0.75000000000000 114.818 8 In 0.15871322327050 0.25000000000000 0.75000000000000 114.818 9 I 0.51251921187905 0.95019206657733 0.31875189351384 126.904 10 I 0.51251921187905 0.54980793342267 0.18124810648616 126.904 11 I 0.98748078812095 0.45019206657733 0.18124810648616 126.904 12 I 0.98748078812095 0.04980793342267 0.31875189351384 126.904 13 I 0.48748078812095 0.04980793342267 0.68124810648616 126.904 14 I 0.48748078812095 0.45019206657733 0.81875189351384 126.904 15 I 0.01251921187905 0.54980793342267 0.81875189351384 126.904 16 I 0.01251921187905 0.95019206657733 0.68124810648616 126.904 17 I 0.34874696575963 0.20003273565881 0.04070501017595 126.904 18 I 0.34874696575963 0.29996726434119 0.45929498982405 126.904 19 I 0.15125303424037 0.70003273565881 0.45929498982405 126.904 20 I 0.15125303424037 0.79996726434119 0.04070501017595 126.904 21 I 0.65125303424037 0.79996726434119 0.95929498982405 126.904 22 I 0.65125303424037 0.70003273565881 0.54070501017595 126.904 23 I 0.84874696575963 0.29996726434119 0.54070501017595 126.904 24 I 0.84874696575963 0.20003273565881 0.95929498982405 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.626582259999999 0.000000000000000 0.000000000000000 b 0.000000000000000 21.386041320000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.991649109999999 Atomic positions (fractional): 1 In 0.12500000000000 0.00000000000000 0.17579934086096 114.818 > 1 2 In 0.62500000000000 0.00000000000000 0.17579934086096 114.818 > 1 3 In 0.12500000000000 0.50000000000000 0.17579934086096 114.818 > 1 4 In 0.62500000000000 0.50000000000000 0.17579934086096 114.818 > 1 5 In 0.12500000000000 0.25000000000000 0.32420065913904 114.818 > 5 6 In 0.62500000000000 0.25000000000000 0.32420065913904 114.818 > 5 7 In 0.12500000000000 0.75000000000000 0.32420065913904 114.818 > 5 8 In 0.62500000000000 0.75000000000000 0.32420065913904 114.818 > 5 9 In 0.37500000000000 0.00000000000000 0.82420065913904 114.818 > 9 10 In 0.87500000000000 0.00000000000000 0.82420065913904 114.818 > 9 11 In 0.37500000000000 0.50000000000000 0.82420065913904 114.818 > 9 12 In 0.87500000000000 0.50000000000000 0.82420065913904 114.818 > 9 13 In 0.37500000000000 0.25000000000000 0.67579934086096 114.818 > 13 14 In 0.87500000000000 0.25000000000000 0.67579934086096 114.818 > 13 15 In 0.37500000000000 0.75000000000000 0.67579934086096 114.818 > 13 16 In 0.87500000000000 0.75000000000000 0.67579934086096 114.818 > 13 17 In 0.32935661163525 0.12500000000000 0.25000000000000 114.818 > 17 18 In 0.82935661163525 0.12500000000000 0.25000000000000 114.818 > 17 19 In 0.32935661163525 0.62500000000000 0.25000000000000 114.818 > 17 20 In 0.82935661163525 0.62500000000000 0.25000000000000 114.818 > 17 21 In 0.42064338836475 0.37500000000000 0.25000000000000 114.818 > 21 22 In 0.92064338836475 0.37500000000000 0.25000000000000 114.818 > 21 23 In 0.42064338836475 0.87500000000000 0.25000000000000 114.818 > 21 24 In 0.92064338836475 0.87500000000000 0.25000000000000 114.818 > 21 25 In 0.17064338836475 0.37500000000000 0.75000000000000 114.818 > 25 26 In 0.67064338836475 0.37500000000000 0.75000000000000 114.818 > 25 27 In 0.17064338836475 0.87500000000000 0.75000000000000 114.818 > 25 28 In 0.67064338836475 0.87500000000000 0.75000000000000 114.818 > 25 29 In 0.07935661163525 0.12500000000000 0.75000000000000 114.818 > 29 30 In 0.57935661163525 0.12500000000000 0.75000000000000 114.818 > 29 31 In 0.07935661163525 0.62500000000000 0.75000000000000 114.818 > 29 32 In 0.57935661163525 0.62500000000000 0.75000000000000 114.818 > 29 33 I 0.25625960593952 0.47509603328866 0.31875189351384 126.904 > 33 34 I 0.75625960593952 0.47509603328866 0.31875189351384 126.904 > 33 35 I 0.25625960593952 0.97509603328866 0.31875189351384 126.904 > 33 36 I 0.75625960593952 0.97509603328866 0.31875189351384 126.904 > 33 37 I 0.25625960593952 0.27490396671134 0.18124810648616 126.904 > 37 38 I 0.75625960593952 0.27490396671134 0.18124810648616 126.904 > 37 39 I 0.25625960593952 0.77490396671134 0.18124810648616 126.904 > 37 40 I 0.75625960593952 0.77490396671134 0.18124810648616 126.904 > 37 41 I 0.49374039406048 0.22509603328866 0.18124810648616 126.904 > 41 42 I 0.99374039406048 0.22509603328866 0.18124810648616 126.904 > 41 43 I 0.49374039406048 0.72509603328866 0.18124810648616 126.904 > 41 44 I 0.99374039406048 0.72509603328866 0.18124810648616 126.904 > 41 45 I 0.49374039406048 0.02490396671134 0.31875189351384 126.904 > 45 46 I 0.99374039406048 0.02490396671134 0.31875189351384 126.904 > 45 47 I 0.49374039406048 0.52490396671134 0.31875189351384 126.904 > 45 48 I 0.99374039406048 0.52490396671134 0.31875189351384 126.904 > 45 49 I 0.24374039406048 0.02490396671134 0.68124810648616 126.904 > 49 50 I 0.74374039406048 0.02490396671134 0.68124810648616 126.904 > 49 51 I 0.24374039406048 0.52490396671134 0.68124810648616 126.904 > 49 52 I 0.74374039406048 0.52490396671134 0.68124810648616 126.904 > 49 53 I 0.24374039406048 0.22509603328866 0.81875189351384 126.904 > 53 54 I 0.74374039406048 0.22509603328866 0.81875189351384 126.904 > 53 55 I 0.24374039406048 0.72509603328866 0.81875189351384 126.904 > 53 56 I 0.74374039406048 0.72509603328866 0.81875189351384 126.904 > 53 57 I 0.00625960593952 0.27490396671134 0.81875189351384 126.904 > 57 58 I 0.50625960593952 0.27490396671134 0.81875189351384 126.904 > 57 59 I 0.00625960593952 0.77490396671134 0.81875189351384 126.904 > 57 60 I 0.50625960593952 0.77490396671134 0.81875189351384 126.904 > 57 61 I 0.00625960593952 0.47509603328866 0.68124810648616 126.904 > 61 62 I 0.50625960593952 0.47509603328866 0.68124810648616 126.904 > 61 63 I 0.00625960593952 0.97509603328866 0.68124810648616 126.904 > 61 64 I 0.50625960593952 0.97509603328866 0.68124810648616 126.904 > 61 65 I 0.17437348287981 0.10001636782940 0.04070501017595 126.904 > 65 66 I 0.67437348287981 0.10001636782940 0.04070501017595 126.904 > 65 67 I 0.17437348287981 0.60001636782940 0.04070501017595 126.904 > 65 68 I 0.67437348287981 0.60001636782940 0.04070501017595 126.904 > 65 69 I 0.17437348287981 0.14998363217060 0.45929498982405 126.904 > 69 70 I 0.67437348287981 0.14998363217060 0.45929498982405 126.904 > 69 71 I 0.17437348287981 0.64998363217060 0.45929498982405 126.904 > 69 72 I 0.67437348287981 0.64998363217060 0.45929498982405 126.904 > 69 73 I 0.07562651712019 0.35001636782940 0.45929498982405 126.904 > 73 74 I 0.57562651712019 0.35001636782940 0.45929498982405 126.904 > 73 75 I 0.07562651712019 0.85001636782940 0.45929498982405 126.904 > 73 76 I 0.57562651712019 0.85001636782940 0.45929498982405 126.904 > 73 77 I 0.07562651712019 0.39998363217060 0.04070501017595 126.904 > 77 78 I 0.57562651712019 0.39998363217060 0.04070501017595 126.904 > 77 79 I 0.07562651712019 0.89998363217060 0.04070501017595 126.904 > 77 80 I 0.57562651712019 0.89998363217060 0.04070501017595 126.904 > 77 81 I 0.32562651712019 0.39998363217060 0.95929498982405 126.904 > 81 82 I 0.82562651712019 0.39998363217060 0.95929498982405 126.904 > 81 83 I 0.32562651712019 0.89998363217060 0.95929498982405 126.904 > 81 84 I 0.82562651712019 0.89998363217060 0.95929498982405 126.904 > 81 85 I 0.32562651712019 0.35001636782940 0.54070501017595 126.904 > 85 86 I 0.82562651712019 0.35001636782940 0.54070501017595 126.904 > 85 87 I 0.32562651712019 0.85001636782940 0.54070501017595 126.904 > 85 88 I 0.82562651712019 0.85001636782940 0.54070501017595 126.904 > 85 89 I 0.42437348287981 0.14998363217060 0.54070501017595 126.904 > 89 90 I 0.92437348287981 0.14998363217060 0.54070501017595 126.904 > 89 91 I 0.42437348287981 0.64998363217060 0.54070501017595 126.904 > 89 92 I 0.92437348287981 0.64998363217060 0.54070501017595 126.904 > 89 93 I 0.42437348287981 0.10001636782940 0.95929498982405 126.904 > 93 94 I 0.92437348287981 0.10001636782940 0.95929498982405 126.904 > 93 95 I 0.42437348287981 0.60001636782940 0.95929498982405 126.904 > 93 96 I 0.92437348287981 0.60001636782940 0.95929498982405 126.904 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 6.2452191 0.0000000 0.0000000 0.0000000 5.8549132 0.0000000 0.0000000 0.0000000 5.6597211 -------------------------- Born effective charges -------------------------- 1 In 3.3811558 0.3619693 0.0000000 0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 2 In 3.3811558 -0.3619693 0.0000000 -0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 3 In 3.3811558 0.3619693 0.0000000 0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 4 In 3.3811558 -0.3619693 0.0000000 -0.1567103 2.6837747 0.0000000 0.0000000 0.0000000 2.3575680 5 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 0.2002715 0.0000000 0.3191370 2.0317465 6 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 -0.2002715 0.0000000 -0.3191370 2.0317465 7 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 0.2002715 0.0000000 0.3191370 2.0317465 8 In 2.6342379 0.0000000 0.0000000 0.0000000 2.2643049 -0.2002715 0.0000000 -0.3191370 2.0317465 9 I -1.9003718 0.1760743 -0.7025006 0.3445751 -1.3462480 0.3674021 -0.6664488 0.2220091 -0.8353907 10 I -1.9003718 -0.1760743 0.7025006 -0.3445751 -1.3462480 0.3674021 0.6664488 0.2220091 -0.8353907 11 I -1.9003718 -0.1760743 -0.7025006 -0.3445751 -1.3462480 -0.3674021 -0.6664488 -0.2220091 -0.8353907 12 I -1.9003718 0.1760743 0.7025006 0.3445751 -1.3462480 -0.3674021 0.6664488 -0.2220091 -0.8353907 13 I -1.9003718 0.1760743 -0.7025006 0.3445751 -1.3462480 0.3674021 -0.6664488 0.2220091 -0.8353907 14 I -1.9003718 -0.1760743 0.7025006 -0.3445751 -1.3462480 0.3674021 0.6664488 0.2220091 -0.8353907 15 I -1.9003718 -0.1760743 -0.7025006 -0.3445751 -1.3462480 -0.3674021 -0.6664488 -0.2220091 -0.8353907 16 I -1.9003718 0.1760743 0.7025006 0.3445751 -1.3462480 -0.3674021 0.6664488 -0.2220091 -0.8353907 17 I -1.1073251 -0.2659192 -0.5214501 -0.2321015 -1.1277918 0.3343093 -0.3886246 0.3994061 -1.3592666 18 I -1.1073251 0.2659192 0.5214501 0.2321015 -1.1277918 0.3343093 0.3886246 0.3994061 -1.3592666 19 I -1.1073251 0.2659192 -0.5214501 0.2321015 -1.1277918 -0.3343093 -0.3886246 -0.3994061 -1.3592666 20 I -1.1073251 -0.2659192 0.5214501 -0.2321015 -1.1277918 -0.3343093 0.3886246 -0.3994061 -1.3592666 21 I -1.1073251 -0.2659192 -0.5214501 -0.2321015 -1.1277918 0.3343093 -0.3886246 0.3994061 -1.3592666 22 I -1.1073251 0.2659192 0.5214501 0.2321015 -1.1277918 0.3343093 0.3886246 0.3994061 -1.3592666 23 I -1.1073251 0.2659192 -0.5214501 0.2321015 -1.1277918 -0.3343093 -0.3886246 -0.3994061 -1.3592666 24 I -1.1073251 -0.2659192 0.5214501 -0.2321015 -1.1277918 -0.3343093 0.3886246 -0.3994061 -1.3592666 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxy) 0.00000001 (yxy) 0.00000001 (yyx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 5 5 ] 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: 0.42, Number of G-points: 323, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.577 ( 0.000 0.000 0.000) 0.000 0.623 ( 0.000 0.000 0.000) 0.000 0.647 ( 0.000 0.000 0.000) 0.000 0.677 ( 0.000 0.000 0.000) 0.000 0.701 ( 0.000 0.000 0.000) 0.000 0.787 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.819 ( 0.000 0.000 0.000) 0.000 0.829 ( 0.000 0.000 0.000) 0.000 0.885 ( 0.000 0.000 0.000) 0.000 0.901 ( 0.000 0.000 0.000) 0.000 0.958 ( 0.000 0.000 0.000) 0.000 0.982 ( 0.000 0.000 0.000) 0.000 0.996 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.116 ( 0.000 0.000 0.000) 0.000 1.136 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.162 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.289 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.387 ( 0.000 0.000 0.000) 0.000 1.406 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.421 ( 0.000 0.000 0.000) 0.000 1.504 ( 0.000 0.000 0.000) 0.000 1.531 ( 0.000 0.000 0.000) 0.000 1.640 ( 0.000 0.000 0.000) 0.000 1.652 ( 0.000 0.000 0.000) 0.000 1.654 ( 0.000 0.000 0.000) 0.000 1.663 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.710 ( 0.000 0.000 0.000) 0.000 1.794 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.906 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 1.955 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.163 ( 0.000 0.000 0.000) 0.000 3.855 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.892 ( 0.000 0.000 0.000) 0.000 3.914 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 4.978 ( 0.000 0.000 0.000) 0.000 5.038 ( 0.000 0.000 0.000) 0.000 5.076 ( 0.000 0.000 0.000) 0.000 5.129 ( 0.000 0.000 0.000) 0.000 5.136 ( 0.000 0.000 0.000) 0.000 5.193 ( 0.000 0.000 0.000) 0.000 5.328 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.661 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 8.663 0.000 0.000) 8.663 0.233 ( 11.059 0.000 0.000) 11.059 0.426 ( 19.469 0.000 0.000) 19.469 0.607 ( 2.674 0.000 0.000) 2.674 0.627 ( 0.462 0.000 0.000) 0.462 0.651 ( -2.183 0.000 0.000) 2.183 0.708 ( 4.973 0.000 0.000) 4.973 0.735 ( 3.315 0.000 0.000) 3.315 0.787 ( 0.826 0.000 0.000) 0.826 0.823 ( -1.530 0.000 0.000) 1.530 0.834 ( 0.862 0.000 0.000) 0.862 0.835 ( 1.642 0.000 0.000) 1.642 0.892 ( 0.394 0.000 0.000) 0.394 0.923 ( 1.805 0.000 0.000) 1.805 0.984 ( 0.058 0.000 0.000) 0.058 0.989 ( 1.813 0.000 0.000) 1.813 1.001 ( 0.106 0.000 0.000) 0.106 1.034 ( -2.175 0.000 0.000) 2.175 1.072 ( -3.215 0.000 0.000) 3.215 1.090 ( 1.851 0.000 0.000) 1.851 1.114 ( -1.413 0.000 0.000) 1.413 1.135 ( -4.403 0.000 0.000) 4.403 1.142 ( -1.600 0.000 0.000) 1.600 1.160 ( -0.240 0.000 0.000) 0.240 1.188 ( 0.787 0.000 0.000) 0.787 1.214 ( 3.987 0.000 0.000) 3.987 1.263 ( -1.708 0.000 0.000) 1.708 1.271 ( -0.864 0.000 0.000) 0.864 1.285 ( 0.282 0.000 0.000) 0.282 1.348 ( -0.644 0.000 0.000) 0.644 1.384 ( -0.453 0.000 0.000) 0.453 1.390 ( 1.532 0.000 0.000) 1.532 1.417 ( 0.428 0.000 0.000) 0.428 1.428 ( 2.653 0.000 0.000) 2.653 1.440 ( 1.756 0.000 0.000) 1.756 1.496 ( 4.976 0.000 0.000) 4.976 1.517 ( 1.330 0.000 0.000) 1.330 1.593 ( -3.749 0.000 0.000) 3.749 1.654 ( -0.123 0.000 0.000) 0.123 1.663 ( -1.586 0.000 0.000) 1.586 1.686 ( 1.525 0.000 0.000) 1.525 1.693 ( -0.829 0.000 0.000) 0.829 1.702 ( 1.210 0.000 0.000) 1.210 1.725 ( -4.563 0.000 0.000) 4.563 1.778 ( -1.550 0.000 0.000) 1.550 1.838 ( 1.505 0.000 0.000) 1.505 1.866 ( 0.237 0.000 0.000) 0.237 1.869 ( 0.559 0.000 0.000) 0.559 1.883 ( -1.806 0.000 0.000) 1.806 1.920 ( -3.548 0.000 0.000) 3.548 1.928 ( -0.863 0.000 0.000) 0.863 2.030 ( -0.484 0.000 0.000) 0.484 2.054 ( -2.710 0.000 0.000) 2.710 2.059 ( -3.202 0.000 0.000) 3.202 2.162 ( -0.030 0.000 0.000) 0.030 2.279 ( -0.824 0.000 0.000) 0.824 3.849 ( -0.446 0.000 0.000) 0.446 3.876 ( -0.451 0.000 0.000) 0.451 3.889 ( -0.277 0.000 0.000) 0.277 3.901 ( -1.160 0.000 0.000) 1.160 4.952 ( 1.605 0.000 0.000) 1.605 4.992 ( 1.254 0.000 0.000) 1.254 5.045 ( 0.470 0.000 0.000) 0.470 5.115 ( -1.305 0.000 0.000) 1.305 5.136 ( 0.240 0.000 0.000) 0.240 5.192 ( 0.068 0.000 0.000) 0.068 5.307 ( -2.022 0.000 0.000) 2.022 5.322 ( -1.512 0.000 0.000) 1.512 5.527 ( 0.667 0.000 0.000) 0.667 5.580 ( -0.251 0.000 0.000) 0.251 5.676 ( 1.365 0.000 0.000) 1.365 5.808 ( -0.868 0.000 0.000) 0.868 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 7.637 0.000 0.000) 7.637 0.429 ( 7.734 0.000 0.000) 7.734 0.606 ( -1.554 0.000 0.000) 1.554 0.647 ( 1.580 0.000 0.000) 1.580 0.663 ( 2.197 0.000 0.000) 2.197 0.683 ( 4.172 0.000 0.000) 4.172 0.774 ( -1.491 0.000 0.000) 1.491 0.776 ( 1.104 0.000 0.000) 1.104 0.826 ( 5.119 0.000 0.000) 5.119 0.878 ( 2.642 0.000 0.000) 2.642 0.882 ( 2.802 0.000 0.000) 2.802 0.888 ( 4.546 0.000 0.000) 4.546 0.890 ( -0.635 0.000 0.000) 0.635 0.954 ( -4.931 0.000 0.000) 4.931 0.964 ( 6.828 0.000 0.000) 6.828 0.989 ( -1.015 0.000 0.000) 1.015 0.991 ( -3.767 0.000 0.000) 3.767 1.002 ( -1.083 0.000 0.000) 1.083 1.019 ( 3.694 0.000 0.000) 3.694 1.083 ( -2.564 0.000 0.000) 2.564 1.098 ( 1.011 0.000 0.000) 1.011 1.109 ( -1.479 0.000 0.000) 1.479 1.162 ( 5.058 0.000 0.000) 5.058 1.165 ( 1.438 0.000 0.000) 1.438 1.182 ( -4.660 0.000 0.000) 4.660 1.252 ( 4.659 0.000 0.000) 4.659 1.254 ( -1.362 0.000 0.000) 1.362 1.258 ( 0.929 0.000 0.000) 0.929 1.337 ( -3.886 0.000 0.000) 3.886 1.349 ( 4.518 0.000 0.000) 4.518 1.354 ( 0.475 0.000 0.000) 0.475 1.430 ( 2.244 0.000 0.000) 2.244 1.445 ( 1.545 0.000 0.000) 1.545 1.460 ( 0.072 0.000 0.000) 0.072 1.470 ( 1.486 0.000 0.000) 1.486 1.480 ( -7.418 0.000 0.000) 7.418 1.547 ( 0.885 0.000 0.000) 0.885 1.583 ( 3.436 0.000 0.000) 3.436 1.617 ( -3.874 0.000 0.000) 3.874 1.619 ( -1.878 0.000 0.000) 1.878 1.637 ( -1.845 0.000 0.000) 1.845 1.667 ( -1.262 0.000 0.000) 1.262 1.740 ( -1.846 0.000 0.000) 1.846 1.745 ( 2.347 0.000 0.000) 2.347 1.752 ( 3.347 0.000 0.000) 3.347 1.822 ( -5.508 0.000 0.000) 5.508 1.846 ( -1.898 0.000 0.000) 1.898 1.857 ( -0.564 0.000 0.000) 0.564 1.858 ( -1.198 0.000 0.000) 1.198 1.882 ( 1.968 0.000 0.000) 1.968 1.905 ( -1.510 0.000 0.000) 1.510 1.987 ( -3.457 0.000 0.000) 3.457 1.993 ( -2.263 0.000 0.000) 2.263 2.015 ( -1.091 0.000 0.000) 1.091 2.172 ( 1.265 0.000 0.000) 1.265 2.253 ( -1.775 0.000 0.000) 1.775 3.845 ( 0.191 0.000 0.000) 0.191 3.866 ( -0.495 0.000 0.000) 0.495 3.876 ( -1.137 0.000 0.000) 1.137 3.878 ( -0.872 0.000 0.000) 0.872 4.990 ( 1.966 0.000 0.000) 1.966 5.021 ( 1.431 0.000 0.000) 1.431 5.046 ( -0.517 0.000 0.000) 0.517 5.083 ( -1.757 0.000 0.000) 1.757 5.154 ( 1.645 0.000 0.000) 1.645 5.202 ( 1.056 0.000 0.000) 1.056 5.255 ( -2.871 0.000 0.000) 2.871 5.282 ( -2.321 0.000 0.000) 2.321 5.543 ( 0.900 0.000 0.000) 0.900 5.573 ( -0.500 0.000 0.000) 0.500 5.711 ( 1.982 0.000 0.000) 1.982 5.784 ( -1.466 0.000 0.000) 1.466 ======================= Grid point 3 (4/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -4.001 0.000 0.000) 4.001 0.462 ( 4.001 0.000 0.000) 4.001 0.649 ( -4.135 0.000 0.000) 4.135 0.649 ( 4.135 0.000 0.000) 4.135 0.684 ( -1.819 0.000 0.000) 1.819 0.684 ( 1.819 0.000 0.000) 1.819 0.776 ( -0.723 0.000 0.000) 0.723 0.776 ( 0.723 0.000 0.000) 0.723 0.872 ( -0.609 0.000 0.000) 0.609 0.872 ( 0.609 0.000 0.000) 0.609 0.900 ( -0.131 0.000 0.000) 0.131 0.900 ( 0.131 0.000 0.000) 0.131 0.928 ( -1.969 0.000 0.000) 1.969 0.928 ( 1.969 0.000 0.000) 1.969 0.955 ( -3.916 0.000 0.000) 3.916 0.955 ( 3.916 0.000 0.000) 3.916 1.011 ( -3.532 0.000 0.000) 3.532 1.011 ( 3.532 0.000 0.000) 3.532 1.071 ( -2.655 0.000 0.000) 2.655 1.071 ( 2.655 0.000 0.000) 2.655 1.124 ( -1.337 0.000 0.000) 1.337 1.124 ( 1.337 0.000 0.000) 1.337 1.182 ( -7.057 0.000 0.000) 7.057 1.182 ( 7.057 0.000 0.000) 7.057 1.238 ( -4.879 0.000 0.000) 4.879 1.238 ( 4.879 0.000 0.000) 4.879 1.283 ( -1.247 0.000 0.000) 1.247 1.283 ( 1.247 0.000 0.000) 1.247 1.299 ( -8.744 0.000 0.000) 8.744 1.299 ( 8.744 0.000 0.000) 8.744 1.386 ( -1.326 0.000 0.000) 1.326 1.386 ( 1.326 0.000 0.000) 1.326 1.460 ( -0.103 0.000 0.000) 0.103 1.460 ( 0.103 0.000 0.000) 0.103 1.482 ( -1.929 0.000 0.000) 1.929 1.482 ( 1.929 0.000 0.000) 1.929 1.561 ( -2.709 0.000 0.000) 2.709 1.561 ( 2.709 0.000 0.000) 2.709 1.589 ( -0.875 0.000 0.000) 0.875 1.589 ( 0.875 0.000 0.000) 0.875 1.654 ( -1.343 0.000 0.000) 1.343 1.654 ( 1.343 0.000 0.000) 1.343 1.731 ( -2.148 0.000 0.000) 2.148 1.731 ( 2.148 0.000 0.000) 2.148 1.794 ( -2.537 0.000 0.000) 2.537 1.794 ( 2.537 0.000 0.000) 2.537 1.817 ( -2.628 0.000 0.000) 2.628 1.817 ( 2.628 0.000 0.000) 2.628 1.869 ( -1.575 0.000 0.000) 1.575 1.869 ( 1.575 0.000 0.000) 1.575 1.927 ( -2.524 0.000 0.000) 2.524 1.927 ( 2.524 0.000 0.000) 2.524 1.989 ( -1.205 0.000 0.000) 1.205 1.989 ( 1.205 0.000 0.000) 1.205 2.210 ( -2.286 0.000 0.000) 2.286 2.210 ( 2.286 0.000 0.000) 2.286 3.858 ( -0.994 0.000 0.000) 0.994 3.858 ( 0.994 0.000 0.000) 0.994 3.862 ( -0.198 0.000 0.000) 0.198 3.862 ( 0.198 0.000 0.000) 0.198 5.025 ( -1.449 0.000 0.000) 1.449 5.025 ( 1.449 0.000 0.000) 1.449 5.049 ( -1.502 0.000 0.000) 1.502 5.049 ( 1.502 0.000 0.000) 1.502 5.199 ( -2.645 0.000 0.000) 2.645 5.199 ( 2.645 0.000 0.000) 2.645 5.235 ( -2.133 0.000 0.000) 2.133 5.235 ( 2.133 0.000 0.000) 2.133 5.560 ( -0.750 0.000 0.000) 0.750 5.560 ( 0.750 0.000 0.000) 0.750 5.750 ( -1.868 0.000 0.000) 1.868 5.750 ( 1.868 0.000 0.000) 1.868 ======================= Grid point 7 (5/36) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.186 ( 0.000 9.592 0.000) 9.592 0.218 ( 0.000 11.262 0.000) 11.262 0.360 ( 0.000 18.745 0.000) 18.745 0.554 ( 0.000 -2.595 0.000) 2.595 0.636 ( 0.000 1.433 0.000) 1.433 0.673 ( 0.000 2.651 0.000) 2.651 0.696 ( 0.000 -4.463 0.000) 4.463 0.705 ( 0.000 0.358 0.000) 0.358 0.758 ( 0.000 -0.248 0.000) 0.248 0.781 ( 0.000 -2.049 0.000) 2.049 0.822 ( 0.000 0.188 0.000) 0.188 0.825 ( 0.000 -0.598 0.000) 0.598 0.874 ( 0.000 -1.858 0.000) 1.858 0.901 ( 0.000 0.155 0.000) 0.155 0.959 ( 0.000 -1.238 0.000) 1.238 0.982 ( 0.000 -1.880 0.000) 1.880 0.995 ( 0.000 -3.700 0.000) 3.700 0.999 ( 0.000 -8.335 0.000) 8.335 1.002 ( 0.000 -4.312 0.000) 4.312 1.049 ( 0.000 3.683 0.000) 3.683 1.158 ( 0.000 3.147 0.000) 3.147 1.183 ( 0.000 2.492 0.000) 2.492 1.186 ( 0.000 0.590 0.000) 0.590 1.197 ( 0.000 1.752 0.000) 1.752 1.216 ( 0.000 3.318 0.000) 3.318 1.233 ( 0.000 -2.258 0.000) 2.258 1.269 ( 0.000 -0.727 0.000) 0.727 1.275 ( 0.000 2.730 0.000) 2.730 1.294 ( 0.000 -6.272 0.000) 6.272 1.330 ( 0.000 1.928 0.000) 1.928 1.376 ( 0.000 0.099 0.000) 0.099 1.381 ( 0.000 -0.693 0.000) 0.693 1.420 ( 0.000 1.447 0.000) 1.447 1.426 ( 0.000 0.499 0.000) 0.499 1.433 ( 0.000 1.598 0.000) 1.598 1.485 ( 0.000 -1.815 0.000) 1.815 1.523 ( 0.000 -1.073 0.000) 1.073 1.591 ( 0.000 -1.815 0.000) 1.815 1.624 ( 0.000 -0.748 0.000) 0.748 1.633 ( 0.000 -1.856 0.000) 1.856 1.641 ( 0.000 -1.869 0.000) 1.869 1.689 ( 0.000 0.794 0.000) 0.794 1.718 ( 0.000 -4.976 0.000) 4.976 1.767 ( 0.000 -2.296 0.000) 2.296 1.774 ( 0.000 5.897 0.000) 5.897 1.853 ( 0.000 1.376 0.000) 1.376 1.856 ( 0.000 1.943 0.000) 1.943 1.859 ( 0.000 -0.739 0.000) 0.739 1.887 ( 0.000 2.204 0.000) 2.204 1.921 ( 0.000 0.086 0.000) 0.086 1.962 ( 0.000 2.297 0.000) 2.297 2.069 ( 0.000 2.969 0.000) 2.969 2.075 ( 0.000 -0.688 0.000) 0.688 2.092 ( 0.000 -0.435 0.000) 0.435 2.137 ( 0.000 -2.590 0.000) 2.590 2.192 ( 0.000 -0.979 0.000) 0.979 3.858 ( 0.000 0.357 0.000) 0.357 3.884 ( 0.000 0.264 0.000) 0.264 3.892 ( 0.000 0.061 0.000) 0.061 3.906 ( 0.000 -0.795 0.000) 0.795 4.982 ( 0.000 0.427 0.000) 0.427 5.030 ( 0.000 -0.763 0.000) 0.763 5.070 ( 0.000 -0.330 0.000) 0.330 5.073 ( 0.000 -0.340 0.000) 0.340 5.142 ( 0.000 0.685 0.000) 0.685 5.147 ( 0.000 1.796 0.000) 1.796 5.189 ( 0.000 -0.454 0.000) 0.454 5.304 ( 0.000 -2.345 0.000) 2.345 5.533 ( 0.000 1.379 0.000) 1.379 5.647 ( 0.000 -1.438 0.000) 1.438 5.663 ( 0.000 0.824 0.000) 0.824 5.710 ( 0.000 -0.508 0.000) 0.508 ======================= Grid point 8 (6/36) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.258 ( 6.223 7.362 0.000) 9.640 0.310 ( 8.022 7.200 0.000) 10.779 0.530 ( 11.050 8.679 0.000) 14.051 0.578 ( 2.189 -2.648 0.000) 3.436 0.634 ( -0.185 0.635 0.000) 0.661 0.671 ( -1.094 0.171 0.000) 1.107 0.714 ( 3.361 -0.005 0.000) 3.361 0.741 ( 3.378 0.909 0.000) 3.498 0.742 ( 1.190 -1.565 0.000) 1.966 0.801 ( -0.154 -1.648 0.000) 1.655 0.821 ( -0.284 -1.655 0.000) 1.679 0.848 ( 2.385 1.179 0.000) 2.660 0.876 ( 0.346 -2.787 0.000) 2.808 0.908 ( 1.345 -2.047 0.000) 2.449 0.961 ( -0.220 -0.569 0.000) 0.610 0.976 ( 0.460 -4.012 0.000) 4.038 0.998 ( 1.054 -0.529 0.000) 1.179 1.012 ( 0.559 -1.730 0.000) 1.818 1.049 ( 2.010 3.202 0.000) 3.780 1.063 ( 2.236 -4.482 0.000) 5.009 1.098 ( -3.332 2.003 0.000) 3.888 1.167 ( -0.420 -0.709 0.000) 0.825 1.178 ( -0.707 3.165 0.000) 3.243 1.182 ( -3.352 0.311 0.000) 3.367 1.205 ( -1.449 2.664 0.000) 3.033 1.218 ( 0.898 1.659 0.000) 1.886 1.258 ( -0.762 -1.036 0.000) 1.287 1.271 ( 0.938 0.778 0.000) 1.218 1.336 ( 3.004 -4.015 0.000) 5.014 1.351 ( 0.598 3.706 0.000) 3.754 1.379 ( -3.257 2.147 0.000) 3.901 1.388 ( 1.641 -0.107 0.000) 1.644 1.409 ( -2.153 -0.239 0.000) 2.166 1.429 ( 3.411 0.325 0.000) 3.426 1.450 ( 0.088 0.118 0.000) 0.147 1.494 ( 4.378 0.300 0.000) 4.388 1.515 ( 1.881 -0.137 0.000) 1.886 1.579 ( -1.349 -1.010 0.000) 1.685 1.620 ( -2.120 -2.860 0.000) 3.560 1.628 ( -1.527 -0.876 0.000) 1.761 1.675 ( 1.293 -3.321 0.000) 3.564 1.682 ( 0.397 -1.254 0.000) 1.315 1.718 ( -0.476 -3.642 0.000) 3.673 1.724 ( -3.117 0.934 0.000) 3.254 1.781 ( -0.303 2.602 0.000) 2.620 1.825 ( -0.428 -0.373 0.000) 0.568 1.857 ( 0.129 1.064 0.000) 1.072 1.879 ( -0.704 1.268 0.000) 1.451 1.893 ( -1.042 -0.356 0.000) 1.101 1.918 ( -0.573 -0.426 0.000) 0.714 1.957 ( -0.676 2.399 0.000) 2.492 2.037 ( -3.215 -0.948 0.000) 3.352 2.053 ( -1.118 2.820 0.000) 3.034 2.065 ( -2.547 -0.189 0.000) 2.554 2.140 ( 0.224 -2.042 0.000) 2.055 2.225 ( 0.782 -3.445 0.000) 3.532 3.852 ( -0.433 0.375 0.000) 0.573 3.880 ( -0.467 0.270 0.000) 0.539 3.889 ( -0.332 -0.016 0.000) 0.332 3.895 ( -1.001 -0.623 0.000) 1.180 4.994 ( 0.071 3.337 0.000) 3.338 4.997 ( 1.332 0.504 0.000) 1.425 5.041 ( 0.889 -0.461 0.000) 1.002 5.131 ( -1.289 1.580 0.000) 2.039 5.140 ( -0.131 0.436 0.000) 0.455 5.187 ( -0.048 -0.569 0.000) 0.571 5.226 ( 3.235 -6.351 0.000) 7.127 5.286 ( -1.730 -2.212 0.000) 2.808 5.542 ( 0.807 1.515 0.000) 1.717 5.623 ( -1.513 2.863 0.000) 3.238 5.661 ( 1.323 -1.480 0.000) 1.985 5.757 ( 1.276 -3.263 0.000) 3.504 ======================= Grid point 9 (7/36) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.398 ( 6.985 5.663 0.000) 8.992 0.478 ( 7.543 4.424 0.000) 8.744 0.601 ( -1.139 0.704 0.000) 1.339 0.630 ( 2.308 -1.723 0.000) 2.880 0.640 ( 1.225 -1.758 0.000) 2.143 0.696 ( 1.309 0.252 0.000) 1.333 0.739 ( -1.272 -3.270 0.000) 3.508 0.762 ( -0.379 -1.637 0.000) 1.680 0.801 ( 1.812 -2.753 0.000) 3.296 0.824 ( -0.717 -3.496 0.000) 3.568 0.826 ( 2.114 -2.929 0.000) 3.613 0.910 ( 3.777 2.462 0.000) 4.508 0.914 ( 0.592 -1.203 0.000) 1.340 0.954 ( 1.832 -2.315 0.000) 2.952 0.975 ( 3.093 0.597 0.000) 3.150 0.988 ( -2.337 2.139 0.000) 3.168 1.019 ( 2.272 2.497 0.000) 3.376 1.026 ( 1.880 3.091 0.000) 3.618 1.050 ( 3.014 3.155 0.000) 4.363 1.086 ( 1.457 -1.214 0.000) 1.896 1.099 ( 0.181 1.884 0.000) 1.893 1.100 ( -1.791 -0.621 0.000) 1.896 1.180 ( 0.858 0.979 0.000) 1.302 1.198 ( 3.015 2.583 0.000) 3.970 1.209 ( -3.968 2.533 0.000) 4.708 1.240 ( 2.403 -0.772 0.000) 2.523 1.253 ( 0.177 -1.103 0.000) 1.117 1.269 ( 2.347 1.341 0.000) 2.703 1.333 ( -1.334 -0.293 0.000) 1.366 1.353 ( -2.043 0.120 0.000) 2.046 1.358 ( 0.648 1.117 0.000) 1.291 1.424 ( 3.083 -2.268 0.000) 3.827 1.430 ( 2.156 -0.063 0.000) 2.157 1.466 ( 1.632 -0.562 0.000) 1.726 1.482 ( 0.456 2.020 0.000) 2.071 1.496 ( -5.570 1.938 0.000) 5.897 1.550 ( -0.690 0.051 0.000) 0.691 1.567 ( 0.868 -0.865 0.000) 1.226 1.576 ( -0.492 -2.181 0.000) 2.236 1.607 ( 1.382 -1.072 0.000) 1.749 1.641 ( -1.630 -2.689 0.000) 3.145 1.646 ( -4.491 -0.328 0.000) 4.503 1.710 ( 1.602 -2.446 0.000) 2.924 1.758 ( 2.257 -2.190 0.000) 3.144 1.769 ( -0.417 2.394 0.000) 2.430 1.807 ( -1.817 0.507 0.000) 1.887 1.852 ( -0.645 0.378 0.000) 0.748 1.863 ( -1.732 0.510 0.000) 1.805 1.863 ( -0.879 0.459 0.000) 0.992 1.894 ( -0.389 0.357 0.000) 0.528 1.921 ( -2.920 0.857 0.000) 3.043 1.967 ( -3.385 -0.878 0.000) 3.497 2.015 ( -1.646 1.324 0.000) 2.113 2.028 ( -1.342 1.762 0.000) 2.215 2.150 ( 0.973 -2.079 0.000) 2.295 2.214 ( -1.413 -3.471 0.000) 3.748 3.848 ( 0.124 0.315 0.000) 0.338 3.868 ( -0.566 0.207 0.000) 0.603 3.873 ( -0.964 -0.273 0.000) 1.001 3.877 ( -0.843 -0.064 0.000) 0.846 5.016 ( 1.447 2.558 0.000) 2.939 5.026 ( 1.318 0.643 0.000) 1.466 5.057 ( 0.509 0.891 0.000) 1.026 5.098 ( -1.739 1.619 0.000) 2.375 5.146 ( 0.943 -0.680 0.000) 1.162 5.193 ( 0.807 -0.942 0.000) 1.240 5.228 ( -2.107 -3.051 0.000) 3.708 5.250 ( -1.469 -2.529 0.000) 2.924 5.562 ( 1.116 1.853 0.000) 2.163 5.602 ( -0.874 2.594 0.000) 2.737 5.695 ( 1.886 -1.606 0.000) 2.477 5.757 ( -0.862 -2.417 0.000) 2.566 ======================= Grid point 10 (8/36) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.511 ( -1.445 4.857 0.000) 5.067 0.511 ( 1.445 4.857 0.000) 5.067 0.642 ( -3.402 -0.494 0.000) 3.438 0.642 ( 3.402 -0.494 0.000) 3.438 0.668 ( -1.050 -1.407 0.000) 1.756 0.668 ( 1.050 -1.407 0.000) 1.756 0.737 ( -0.000 -2.728 0.000) 2.728 0.737 ( 0.000 -2.728 0.000) 2.728 0.807 ( -0.022 -4.407 0.000) 4.407 0.807 ( 0.022 -4.407 0.000) 4.407 0.899 ( -3.154 -3.509 0.000) 4.718 0.899 ( 3.154 -3.509 0.000) 4.718 0.938 ( -0.184 2.221 0.000) 2.229 0.938 ( 0.184 2.221 0.000) 2.229 0.980 ( -0.517 2.046 0.000) 2.110 0.980 ( 0.517 2.046 0.000) 2.110 1.043 ( -1.190 2.150 0.000) 2.458 1.043 ( 1.190 2.150 0.000) 2.458 1.081 ( -1.451 1.464 0.000) 2.061 1.081 ( 1.451 1.464 0.000) 2.061 1.128 ( -1.987 0.582 0.000) 2.070 1.128 ( 1.987 0.582 0.000) 2.070 1.219 ( -3.833 2.143 0.000) 4.391 1.219 ( 3.833 2.143 0.000) 4.391 1.243 ( -3.004 0.810 0.000) 3.111 1.243 ( 3.004 0.810 0.000) 3.111 1.277 ( -0.707 0.019 0.000) 0.707 1.277 ( 0.707 0.019 0.000) 0.707 1.326 ( -7.888 2.777 0.000) 8.362 1.326 ( 7.888 2.777 0.000) 8.362 1.366 ( -0.413 -1.330 0.000) 1.393 1.366 ( 0.413 -1.330 0.000) 1.393 1.458 ( -0.001 -0.603 0.000) 0.603 1.458 ( 0.001 -0.603 0.000) 0.603 1.500 ( -0.050 1.419 0.000) 1.420 1.500 ( 0.050 1.419 0.000) 1.420 1.547 ( -2.453 -1.271 0.000) 2.762 1.547 ( 2.453 -1.271 0.000) 2.762 1.567 ( -0.364 -1.666 0.000) 1.705 1.567 ( 0.364 -1.666 0.000) 1.705 1.646 ( -0.074 -0.685 0.000) 0.689 1.646 ( 0.074 -0.685 0.000) 0.689 1.733 ( -1.652 -0.418 0.000) 1.704 1.733 ( 1.652 -0.418 0.000) 1.704 1.794 ( -1.388 0.226 0.000) 1.406 1.794 ( 1.388 0.226 0.000) 1.406 1.834 ( -1.564 1.253 0.000) 2.004 1.834 ( 1.564 1.253 0.000) 2.004 1.868 ( -1.655 -0.022 0.000) 1.655 1.868 ( 1.655 -0.022 0.000) 1.655 1.914 ( -1.449 -1.112 0.000) 1.827 1.914 ( 1.449 -1.112 0.000) 1.827 2.006 ( -0.114 1.748 0.000) 1.752 2.006 ( 0.114 1.748 0.000) 1.752 2.180 ( -1.216 -2.937 0.000) 3.179 2.180 ( 1.216 -2.937 0.000) 3.179 3.859 ( -0.426 0.090 0.000) 0.435 3.859 ( 0.426 0.090 0.000) 0.435 3.862 ( -0.002 0.036 0.000) 0.036 3.862 ( 0.002 0.036 0.000) 0.036 5.038 ( -0.320 1.350 0.000) 1.387 5.038 ( 0.320 1.350 0.000) 1.387 5.068 ( -0.291 1.831 0.000) 1.854 5.068 ( 0.291 1.831 0.000) 1.854 5.180 ( -1.394 -1.868 0.000) 2.330 5.180 ( 1.394 -1.868 0.000) 2.330 5.219 ( -0.397 -1.657 0.000) 1.704 5.219 ( 0.397 -1.657 0.000) 1.704 5.583 ( -0.385 2.241 0.000) 2.273 5.583 ( 0.385 2.241 0.000) 2.273 5.731 ( -0.851 -1.865 0.000) 2.050 5.731 ( 0.851 -1.865 0.000) 2.050 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( 0.000 7.939 0.000) 7.939 0.414 ( 0.000 9.501 0.000) 9.501 0.478 ( 0.000 -5.484 0.000) 5.484 0.571 ( 0.000 -7.061 0.000) 7.061 0.677 ( 0.000 2.778 0.000) 2.778 0.688 ( 0.000 14.142 0.000) 14.142 0.711 ( 0.000 -0.150 0.000) 0.150 0.737 ( 0.000 3.657 0.000) 3.657 0.773 ( 0.000 1.412 0.000) 1.412 0.782 ( 0.000 2.268 0.000) 2.268 0.788 ( 0.000 -2.350 0.000) 2.350 0.829 ( 0.000 -0.344 0.000) 0.344 0.832 ( 0.000 -2.226 0.000) 2.226 0.860 ( 0.000 -5.021 0.000) 5.021 0.863 ( 0.000 -5.565 0.000) 5.565 0.877 ( 0.000 -3.821 0.000) 3.821 0.940 ( 0.000 -1.355 0.000) 1.355 0.953 ( 0.000 -1.763 0.000) 1.763 1.004 ( 0.000 2.574 0.000) 2.574 1.108 ( 0.000 -8.167 0.000) 8.167 1.119 ( 0.000 3.586 0.000) 3.586 1.188 ( 0.000 -3.982 0.000) 3.982 1.198 ( 0.000 0.640 0.000) 0.640 1.206 ( 0.000 -0.208 0.000) 0.208 1.225 ( 0.000 1.621 0.000) 1.621 1.230 ( 0.000 1.242 0.000) 1.242 1.270 ( 0.000 0.648 0.000) 0.648 1.285 ( 0.000 -0.696 0.000) 0.696 1.301 ( 0.000 5.745 0.000) 5.745 1.350 ( 0.000 0.576 0.000) 0.576 1.364 ( 0.000 -0.912 0.000) 0.912 1.413 ( 0.000 -5.034 0.000) 5.034 1.413 ( 0.000 3.219 0.000) 3.219 1.435 ( 0.000 0.324 0.000) 0.324 1.439 ( 0.000 -0.421 0.000) 0.421 1.453 ( 0.000 -0.338 0.000) 0.338 1.528 ( 0.000 2.542 0.000) 2.542 1.576 ( 0.000 0.098 0.000) 0.098 1.594 ( 0.000 -1.859 0.000) 1.859 1.597 ( 0.000 -3.205 0.000) 3.205 1.620 ( 0.000 -0.218 0.000) 0.218 1.634 ( 0.000 -2.567 0.000) 2.567 1.702 ( 0.000 0.843 0.000) 0.843 1.726 ( 0.000 -1.797 0.000) 1.797 1.864 ( 0.000 0.820 0.000) 0.820 1.873 ( 0.000 0.124 0.000) 0.124 1.883 ( 0.000 1.526 0.000) 1.526 1.885 ( 0.000 5.060 0.000) 5.060 1.909 ( 0.000 -1.130 0.000) 1.130 1.923 ( 0.000 0.958 0.000) 0.958 2.005 ( 0.000 1.947 0.000) 1.947 2.056 ( 0.000 -3.556 0.000) 3.556 2.068 ( 0.000 0.463 0.000) 0.463 2.092 ( 0.000 -1.655 0.000) 1.655 2.125 ( 0.000 2.689 0.000) 2.689 2.166 ( 0.000 -1.780 0.000) 1.780 3.869 ( 0.000 0.816 0.000) 0.816 3.887 ( 0.000 -1.085 0.000) 1.085 3.889 ( 0.000 0.267 0.000) 0.267 3.893 ( 0.000 -0.067 0.000) 0.067 4.994 ( 0.000 0.845 0.000) 0.845 5.013 ( 0.000 -1.042 0.000) 1.042 5.065 ( 0.000 -0.123 0.000) 0.123 5.067 ( 0.000 -0.260 0.000) 0.260 5.159 ( 0.000 0.979 0.000) 0.979 5.176 ( 0.000 -0.841 0.000) 0.841 5.192 ( 0.000 2.897 0.000) 2.897 5.250 ( 0.000 -3.212 0.000) 3.212 5.568 ( 0.000 2.223 0.000) 2.223 5.611 ( 0.000 -2.264 0.000) 2.264 5.681 ( 0.000 0.955 0.000) 0.955 5.698 ( 0.000 -0.812 0.000) 0.812 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( 4.546 7.089 0.000) 8.422 0.459 ( 4.197 7.898 0.000) 8.944 0.510 ( 3.051 -4.711 0.000) 5.613 0.589 ( 2.066 -5.571 0.000) 5.942 0.660 ( -1.584 2.111 0.000) 2.639 0.677 ( -1.069 4.814 0.000) 4.931 0.698 ( 0.014 -1.572 0.000) 1.572 0.747 ( -2.466 -1.273 0.000) 2.776 0.762 ( 0.850 0.690 0.000) 1.095 0.780 ( -0.561 -1.890 0.000) 1.972 0.802 ( -0.899 -0.273 0.000) 0.940 0.837 ( 0.327 -3.759 0.000) 3.773 0.873 ( 4.131 1.642 0.000) 4.445 0.873 ( 6.630 5.285 0.000) 8.479 0.917 ( 4.901 -2.591 0.000) 5.543 0.944 ( 2.550 -1.470 0.000) 2.944 0.984 ( 3.495 -0.606 0.000) 3.547 0.998 ( 4.426 -1.837 0.000) 4.792 1.021 ( 1.957 2.715 0.000) 3.347 1.094 ( 0.014 -1.418 0.000) 1.418 1.137 ( -0.516 2.542 0.000) 2.593 1.166 ( -2.647 0.615 0.000) 2.717 1.181 ( -3.207 -0.676 0.000) 3.277 1.209 ( 2.144 -3.664 0.000) 4.245 1.213 ( 0.240 -0.128 0.000) 0.272 1.230 ( 1.537 -1.220 0.000) 1.962 1.236 ( -1.717 0.683 0.000) 1.848 1.243 ( -1.168 -0.446 0.000) 1.250 1.332 ( 1.285 3.612 0.000) 3.834 1.384 ( -1.303 -1.579 0.000) 2.047 1.388 ( 0.700 0.431 0.000) 0.822 1.389 ( 1.919 0.122 0.000) 1.923 1.442 ( -4.191 1.715 0.000) 4.528 1.447 ( -0.090 0.259 0.000) 0.274 1.458 ( 3.907 2.708 0.000) 4.753 1.498 ( 3.951 -0.774 0.000) 4.026 1.518 ( 2.112 1.263 0.000) 2.460 1.571 ( -0.595 0.463 0.000) 0.754 1.588 ( 1.598 -3.305 0.000) 3.671 1.598 ( 0.342 -2.129 0.000) 2.157 1.601 ( -0.811 -2.020 0.000) 2.177 1.628 ( -1.635 -3.352 0.000) 3.730 1.675 ( -2.606 0.866 0.000) 2.746 1.703 ( -2.324 -1.736 0.000) 2.901 1.851 ( -0.793 2.082 0.000) 2.228 1.866 ( -1.739 4.437 0.000) 4.765 1.873 ( -0.147 0.370 0.000) 0.398 1.886 ( -0.458 -0.272 0.000) 0.533 1.899 ( -0.781 -1.341 0.000) 1.552 1.903 ( -1.702 0.606 0.000) 1.806 1.983 ( -2.357 0.531 0.000) 2.416 2.018 ( -3.007 -2.371 0.000) 3.829 2.062 ( -0.518 1.467 0.000) 1.556 2.100 ( 0.340 -2.080 0.000) 2.108 2.115 ( -1.139 3.233 0.000) 3.428 2.170 ( -0.352 -2.728 0.000) 2.751 3.863 ( -0.473 0.772 0.000) 0.905 3.880 ( -0.684 -0.924 0.000) 1.149 3.885 ( -0.471 0.253 0.000) 0.535 3.888 ( -0.437 -0.111 0.000) 0.451 5.010 ( 1.467 0.866 0.000) 1.703 5.028 ( 1.400 -0.887 0.000) 1.657 5.056 ( 0.835 3.287 0.000) 3.392 5.123 ( 2.488 -3.893 0.000) 4.620 5.153 ( -0.476 0.946 0.000) 1.059 5.172 ( -0.321 -0.971 0.000) 1.023 5.178 ( -1.145 2.507 0.000) 2.756 5.234 ( -1.509 -3.085 0.000) 3.434 5.579 ( 1.055 2.347 0.000) 2.573 5.624 ( 1.223 -2.334 0.000) 2.635 5.669 ( -0.702 2.151 0.000) 2.263 5.708 ( 0.449 -2.160 0.000) 2.206 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 6.342 5.671 0.000) 8.508 0.565 ( 5.600 4.606 0.000) 7.250 0.586 ( 3.983 -2.628 0.000) 4.772 0.634 ( -0.679 1.748 0.000) 1.875 0.644 ( -0.056 1.999 0.000) 2.000 0.654 ( 1.870 -3.095 0.000) 3.616 0.697 ( -2.221 -1.572 0.000) 2.721 0.706 ( 0.254 -4.472 0.000) 4.479 0.763 ( -0.867 -0.736 0.000) 1.137 0.775 ( 0.764 -2.003 0.000) 2.144 0.781 ( -1.903 0.145 0.000) 1.908 0.840 ( -0.566 -4.909 0.000) 4.941 0.958 ( 0.870 1.308 0.000) 1.571 0.966 ( 4.469 3.068 0.000) 5.421 0.977 ( 1.068 -0.517 0.000) 1.187 1.011 ( 2.319 -1.058 0.000) 2.549 1.041 ( 0.522 1.043 0.000) 1.166 1.067 ( 1.482 -1.042 0.000) 1.812 1.084 ( 2.237 2.356 0.000) 3.249 1.098 ( 0.448 1.060 0.000) 1.150 1.116 ( 0.722 2.656 0.000) 2.752 1.163 ( 4.109 4.430 0.000) 6.042 1.170 ( 2.000 -2.348 0.000) 3.084 1.219 ( 1.080 -0.908 0.000) 1.411 1.228 ( 1.655 -0.181 0.000) 1.664 1.234 ( 0.247 -0.673 0.000) 0.717 1.262 ( 2.494 2.743 0.000) 3.707 1.287 ( -0.353 0.232 0.000) 0.422 1.320 ( -2.740 -0.304 0.000) 2.756 1.358 ( 3.027 -3.571 0.000) 4.682 1.390 ( -0.314 1.993 0.000) 2.018 1.391 ( -0.044 2.886 0.000) 2.886 1.421 ( 1.162 -1.082 0.000) 1.588 1.444 ( 1.169 -1.988 0.000) 2.306 1.522 ( 0.766 1.970 0.000) 2.114 1.537 ( -2.711 1.159 0.000) 2.948 1.538 ( -2.239 0.222 0.000) 2.250 1.567 ( -0.833 0.932 0.000) 1.250 1.569 ( -2.632 -1.745 0.000) 3.158 1.589 ( -0.184 -0.747 0.000) 0.769 1.606 ( 3.651 1.558 0.000) 3.970 1.623 ( -1.918 -0.636 0.000) 2.021 1.660 ( 0.594 -2.939 0.000) 2.999 1.678 ( 3.730 -5.000 0.000) 6.239 1.828 ( -1.725 3.249 0.000) 3.679 1.834 ( -1.057 1.657 0.000) 1.965 1.860 ( -1.734 -0.884 0.000) 1.946 1.865 ( -0.655 0.983 0.000) 1.181 1.867 ( -1.659 -0.597 0.000) 1.763 1.885 ( -0.441 -1.009 0.000) 1.101 1.921 ( -3.206 0.233 0.000) 3.214 1.948 ( -3.693 -1.751 0.000) 4.087 2.052 ( -0.361 2.700 0.000) 2.724 2.080 ( -1.932 3.399 0.000) 3.910 2.104 ( 0.250 -2.687 0.000) 2.699 2.146 ( -1.693 -3.574 0.000) 3.954 3.856 ( -0.120 0.520 0.000) 0.533 3.866 ( -0.544 -0.492 0.000) 0.734 3.872 ( -0.681 0.214 0.000) 0.714 3.876 ( -0.776 -0.135 0.000) 0.788 5.044 ( 1.702 1.199 0.000) 2.082 5.063 ( 2.026 -0.493 0.000) 2.085 5.076 ( 0.686 3.648 0.000) 3.712 5.133 ( -1.303 0.482 0.000) 1.389 5.144 ( -0.333 0.798 0.000) 0.865 5.163 ( -0.487 -1.914 0.000) 1.974 5.169 ( 0.137 -1.541 0.000) 1.547 5.200 ( -1.549 -2.885 0.000) 3.275 5.606 ( 1.470 2.642 0.000) 3.023 5.654 ( -0.847 2.866 0.000) 2.988 5.655 ( 1.704 -2.510 0.000) 3.034 5.707 ( -0.572 -2.786 0.000) 2.845 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.616 ( -0.694 5.108 0.000) 5.155 0.616 ( 0.694 5.108 0.000) 5.155 0.636 ( -0.288 -0.033 0.000) 0.290 0.636 ( 0.288 -0.033 0.000) 0.290 0.646 ( -0.405 -0.455 0.000) 0.609 0.646 ( 0.405 -0.455 0.000) 0.609 0.698 ( -0.484 -2.330 0.000) 2.380 0.698 ( 0.484 -2.330 0.000) 2.380 0.745 ( -0.005 -0.354 0.000) 0.354 0.745 ( 0.005 -0.354 0.000) 0.354 0.810 ( -1.631 -5.335 0.000) 5.578 0.810 ( 1.631 -5.335 0.000) 5.578 0.976 ( -0.384 1.753 0.000) 1.795 0.976 ( 0.384 1.753 0.000) 1.795 0.998 ( -0.325 -0.324 0.000) 0.459 0.998 ( 0.325 -0.324 0.000) 0.459 1.084 ( -1.647 2.331 0.000) 2.854 1.084 ( 1.647 2.331 0.000) 2.854 1.108 ( -0.033 0.278 0.000) 0.280 1.108 ( 0.033 0.278 0.000) 0.280 1.150 ( -0.992 2.074 0.000) 2.299 1.150 ( 0.992 2.074 0.000) 2.299 1.200 ( -1.081 -2.711 0.000) 2.918 1.200 ( 1.081 -2.711 0.000) 2.918 1.264 ( -0.121 1.085 0.000) 1.091 1.264 ( 0.121 1.085 0.000) 1.091 1.286 ( -1.334 -0.787 0.000) 1.549 1.286 ( 1.334 -0.787 0.000) 1.549 1.376 ( -1.677 2.719 0.000) 3.194 1.376 ( 1.677 2.719 0.000) 3.194 1.406 ( -5.734 5.360 0.000) 7.849 1.406 ( 5.734 5.360 0.000) 7.849 1.430 ( -0.248 -2.303 0.000) 2.317 1.430 ( 0.248 -2.303 0.000) 2.317 1.501 ( -3.168 -3.946 0.000) 5.060 1.501 ( 3.168 -3.946 0.000) 5.060 1.521 ( -0.881 1.025 0.000) 1.352 1.521 ( 0.881 1.025 0.000) 1.352 1.543 ( -0.714 -1.129 0.000) 1.336 1.543 ( 0.714 -1.129 0.000) 1.336 1.652 ( -0.056 1.741 0.000) 1.742 1.652 ( 0.056 1.741 0.000) 1.742 1.700 ( -0.608 -2.763 0.000) 2.829 1.700 ( 0.608 -2.763 0.000) 2.829 1.813 ( -0.162 1.553 0.000) 1.562 1.813 ( 0.162 1.553 0.000) 1.562 1.839 ( -0.559 -0.817 0.000) 0.990 1.839 ( 0.559 -0.817 0.000) 0.990 1.873 ( -1.388 0.634 0.000) 1.526 1.873 ( 1.388 0.634 0.000) 1.526 1.892 ( -1.273 -1.221 0.000) 1.764 1.892 ( 1.273 -1.221 0.000) 1.764 2.053 ( -0.289 3.127 0.000) 3.141 2.053 ( 0.289 3.127 0.000) 3.141 2.116 ( -0.626 -3.532 0.000) 3.587 2.116 ( 0.626 -3.532 0.000) 3.587 3.861 ( -0.117 0.117 0.000) 0.165 3.861 ( 0.117 0.117 0.000) 0.165 3.862 ( -0.020 -0.039 0.000) 0.044 3.862 ( 0.020 -0.039 0.000) 0.044 5.073 ( -0.984 2.231 0.000) 2.438 5.073 ( 0.984 2.231 0.000) 2.438 5.102 ( -0.587 0.577 0.000) 0.823 5.102 ( 0.587 0.577 0.000) 0.823 5.146 ( -0.478 -0.486 0.000) 0.681 5.146 ( 0.478 -0.486 0.000) 0.681 5.178 ( -0.080 -2.490 0.000) 2.491 5.178 ( 0.080 -2.490 0.000) 2.491 5.634 ( -0.387 2.907 0.000) 2.933 5.634 ( 0.387 2.907 0.000) 2.933 5.687 ( -0.437 -2.714 0.000) 2.749 5.687 ( 0.437 -2.714 0.000) 2.749 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.172 ( 0.000 0.000 9.140) 9.140 0.173 ( 0.000 0.000 9.491) 9.491 0.337 ( 0.000 0.000 17.863) 17.863 0.549 ( 0.000 0.000 -3.747) 3.747 0.555 ( 0.000 0.000 -4.149) 4.149 0.606 ( 0.000 0.000 -3.540) 3.540 0.678 ( 0.000 0.000 -2.745) 2.745 0.756 ( 0.000 0.000 4.861) 4.861 0.789 ( 0.000 0.000 1.046) 1.046 0.811 ( 0.000 0.000 2.312) 2.312 0.823 ( 0.000 0.000 -0.476) 0.476 0.847 ( 0.000 0.000 1.551) 1.551 0.900 ( 0.000 0.000 1.042) 1.042 0.950 ( 0.000 0.000 -2.518) 2.518 0.968 ( 0.000 0.000 5.729) 5.729 0.974 ( 0.000 0.000 1.603) 1.603 1.060 ( 0.000 0.000 -0.166) 0.166 1.078 ( 0.000 0.000 -4.640) 4.640 1.096 ( 0.000 0.000 1.743) 1.743 1.101 ( 0.000 0.000 -4.044) 4.044 1.108 ( 0.000 0.000 -2.781) 2.781 1.165 ( 0.000 0.000 0.139) 0.139 1.185 ( 0.000 0.000 0.175) 0.175 1.187 ( 0.000 0.000 1.451) 1.451 1.193 ( 0.000 0.000 1.801) 1.801 1.247 ( 0.000 0.000 2.644) 2.644 1.249 ( 0.000 0.000 -1.338) 1.338 1.253 ( 0.000 0.000 -3.542) 3.542 1.280 ( 0.000 0.000 -0.826) 0.826 1.340 ( 0.000 0.000 -2.407) 2.407 1.343 ( 0.000 0.000 -4.273) 4.273 1.372 ( 0.000 0.000 -1.054) 1.054 1.389 ( 0.000 0.000 -1.294) 1.294 1.419 ( 0.000 0.000 1.031) 1.031 1.426 ( 0.000 0.000 2.164) 2.164 1.481 ( 0.000 0.000 2.680) 2.680 1.488 ( 0.000 0.000 -1.731) 1.731 1.563 ( 0.000 0.000 2.612) 2.612 1.620 ( 0.000 0.000 -2.170) 2.170 1.642 ( 0.000 0.000 -0.722) 0.722 1.664 ( 0.000 0.000 0.886) 0.886 1.687 ( 0.000 0.000 2.837) 2.837 1.709 ( 0.000 0.000 0.418) 0.418 1.719 ( 0.000 0.000 1.073) 1.073 1.793 ( 0.000 0.000 -0.703) 0.703 1.848 ( 0.000 0.000 0.905) 0.905 1.859 ( 0.000 0.000 -0.180) 0.180 1.884 ( 0.000 0.000 -0.201) 0.201 1.904 ( 0.000 0.000 -0.251) 0.251 1.916 ( 0.000 0.000 0.302) 0.302 1.932 ( 0.000 0.000 -2.453) 2.453 1.960 ( 0.000 0.000 2.474) 2.474 1.996 ( 0.000 0.000 -2.763) 2.763 2.125 ( 0.000 0.000 3.073) 3.073 2.144 ( 0.000 0.000 -2.112) 2.112 2.250 ( 0.000 0.000 -1.074) 1.074 3.860 ( 0.000 0.000 0.561) 0.561 3.885 ( 0.000 0.000 0.355) 0.355 3.890 ( 0.000 0.000 -0.185) 0.185 3.912 ( 0.000 0.000 -0.353) 0.353 4.943 ( 0.000 0.000 0.898) 0.898 4.990 ( 0.000 0.000 1.215) 1.215 5.025 ( 0.000 0.000 -1.258) 1.258 5.071 ( 0.000 0.000 -0.694) 0.694 5.134 ( 0.000 0.000 0.511) 0.511 5.184 ( 0.000 0.000 -0.863) 0.863 5.337 ( 0.000 0.000 0.904) 0.904 5.390 ( 0.000 0.000 -0.532) 0.532 5.527 ( 0.000 0.000 0.829) 0.829 5.580 ( 0.000 0.000 -0.332) 0.332 5.651 ( 0.000 0.000 -0.333) 0.333 5.655 ( 0.000 0.000 -0.557) 0.557 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 5.057 0.000 8.666) 10.034 0.285 ( 8.527 0.000 5.049) 9.910 0.498 ( 13.131 0.000 6.561) 14.679 0.570 ( 0.831 0.000 -2.711) 2.835 0.580 ( 3.725 0.000 -1.812) 4.142 0.642 ( 2.586 0.000 -3.005) 3.964 0.710 ( 2.994 0.000 -3.271) 4.434 0.761 ( 1.365 0.000 4.394) 4.602 0.788 ( 0.746 0.000 0.876) 1.151 0.824 ( 1.155 0.000 1.364) 1.787 0.827 ( 0.289 0.000 -0.367) 0.467 0.873 ( 1.244 0.000 2.839) 3.099 0.906 ( 0.112 0.000 1.277) 1.282 0.936 ( -2.373 0.000 -0.871) 2.528 0.964 ( 1.190 0.000 1.642) 2.028 0.981 ( 0.354 0.000 -0.955) 1.019 1.037 ( -1.275 0.000 -0.065) 1.277 1.054 ( -2.504 0.000 -4.504) 5.153 1.075 ( -0.972 0.000 -2.124) 2.335 1.088 ( -5.349 0.000 4.324) 6.878 1.110 ( 0.340 0.000 -3.001) 3.020 1.114 ( 1.728 0.000 3.227) 3.661 1.148 ( -3.032 0.000 1.626) 3.440 1.164 ( -2.611 0.000 1.512) 3.018 1.200 ( 0.351 0.000 -0.714) 0.795 1.218 ( -1.442 0.000 -1.359) 1.982 1.227 ( 4.365 0.000 0.908) 4.459 1.282 ( 0.942 0.000 0.029) 0.943 1.286 ( 0.947 0.000 -1.181) 1.514 1.336 ( 1.744 0.000 -2.923) 3.404 1.357 ( -1.423 0.000 0.999) 1.739 1.390 ( -0.731 0.000 -0.020) 0.731 1.398 ( 3.385 0.000 -2.853) 4.427 1.428 ( 1.015 0.000 -1.255) 1.614 1.438 ( 1.659 0.000 0.854) 1.866 1.504 ( 1.304 0.000 -1.461) 1.959 1.516 ( 3.205 0.000 1.896) 3.724 1.588 ( -2.168 0.000 -0.646) 2.262 1.654 ( -0.442 0.000 -0.058) 0.446 1.657 ( -1.284 0.000 -0.125) 1.290 1.699 ( 1.395 0.000 1.072) 1.759 1.704 ( 1.435 0.000 0.503) 1.520 1.713 ( -1.126 0.000 1.179) 1.631 1.721 ( -1.272 0.000 0.500) 1.366 1.779 ( -0.779 0.000 0.110) 0.787 1.848 ( 1.801 0.000 0.734) 1.945 1.861 ( 0.124 0.000 -0.457) 0.473 1.865 ( -0.886 0.000 0.170) 0.902 1.885 ( -1.780 0.000 -0.151) 1.787 1.906 ( -2.003 0.000 -1.100) 2.285 1.954 ( -0.593 0.000 2.462) 2.532 2.002 ( 0.398 0.000 -2.131) 2.168 2.014 ( 2.880 0.000 -3.613) 4.621 2.076 ( -4.019 0.000 1.278) 4.218 2.146 ( -0.199 0.000 -1.408) 1.422 2.226 ( -1.279 0.000 -3.316) 3.554 3.855 ( -0.451 0.000 0.591) 0.743 3.879 ( -0.524 0.000 0.248) 0.579 3.887 ( -0.390 0.000 -0.277) 0.479 3.899 ( -1.058 0.000 -0.208) 1.078 4.958 ( 1.362 0.000 0.692) 1.527 5.008 ( 1.570 0.000 1.543) 2.201 5.038 ( 0.809 0.000 -0.937) 1.238 5.107 ( 0.947 0.000 -1.305) 1.613 5.125 ( -0.375 0.000 -0.036) 0.377 5.181 ( -0.180 0.000 -1.100) 1.114 5.312 ( -2.291 0.000 0.475) 2.340 5.321 ( -3.135 0.000 0.003) 3.135 5.537 ( 0.464 0.000 0.879) 0.994 5.578 ( -0.207 0.000 -0.259) 0.332 5.671 ( 1.463 0.000 -0.382) 1.512 5.737 ( 3.078 0.000 -4.482) 5.437 ======================= Grid point 37 (15/36) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 5.309 0.000 4.865) 7.201 0.446 ( 6.208 0.000 1.646) 6.423 0.588 ( 1.321 0.000 -0.396) 1.379 0.615 ( 2.752 0.000 -3.453) 4.416 0.671 ( 0.830 0.000 0.748) 1.117 0.700 ( 1.617 0.000 1.068) 1.938 0.794 ( 3.014 0.000 -0.330) 3.032 0.796 ( 0.736 0.000 1.796) 1.941 0.831 ( 1.424 0.000 0.117) 1.428 0.833 ( 0.065 0.000 -3.291) 3.292 0.875 ( 3.507 0.000 -0.324) 3.522 0.891 ( 0.484 0.000 -0.346) 0.595 0.893 ( -1.055 0.000 0.349) 1.111 0.923 ( 3.460 0.000 0.855) 3.564 0.980 ( -2.259 0.000 2.814) 3.609 0.982 ( -1.442 0.000 -1.943) 2.419 1.002 ( 2.034 0.000 0.508) 2.096 1.009 ( -0.498 0.000 0.175) 0.528 1.038 ( 1.970 0.000 0.145) 1.976 1.079 ( -0.370 0.000 -2.551) 2.578 1.085 ( -4.114 0.000 0.578) 4.154 1.100 ( -0.999 0.000 -4.888) 4.989 1.108 ( -0.607 0.000 0.675) 0.908 1.178 ( -0.114 0.000 0.068) 0.133 1.188 ( 5.390 0.000 2.792) 6.071 1.263 ( 2.720 0.000 0.333) 2.740 1.265 ( -0.152 0.000 0.317) 0.351 1.301 ( -2.000 0.000 2.701) 3.361 1.317 ( 1.007 0.000 -2.921) 3.089 1.346 ( -3.070 0.000 0.309) 3.085 1.351 ( 4.893 0.000 0.203) 4.897 1.401 ( 3.355 0.000 -0.154) 3.359 1.439 ( -1.479 0.000 -2.311) 2.744 1.461 ( 2.955 0.000 -0.119) 2.957 1.475 ( 1.928 0.000 1.115) 2.227 1.500 ( -2.144 0.000 0.858) 2.309 1.559 ( -0.380 0.000 1.024) 1.092 1.583 ( 2.706 0.000 0.232) 2.716 1.617 ( -1.887 0.000 0.004) 1.887 1.621 ( -3.167 0.000 0.272) 3.179 1.640 ( -2.702 0.000 0.326) 2.721 1.666 ( -2.040 0.000 -0.242) 2.055 1.742 ( -0.418 0.000 0.454) 0.617 1.744 ( 1.076 0.000 0.080) 1.079 1.767 ( 1.238 0.000 1.153) 1.692 1.824 ( -3.140 0.000 -0.305) 3.155 1.843 ( -1.013 0.000 -0.544) 1.150 1.853 ( -1.337 0.000 -0.348) 1.381 1.880 ( 0.809 0.000 1.008) 1.293 1.888 ( -0.404 0.000 3.411) 3.435 1.934 ( -1.241 0.000 2.066) 2.410 1.987 ( -3.976 0.000 -0.168) 3.979 2.000 ( -1.760 0.000 0.851) 1.955 2.004 ( -0.334 0.000 -0.970) 1.026 2.149 ( 0.891 0.000 -2.431) 2.589 2.211 ( -0.871 0.000 -4.287) 4.374 3.849 ( 0.059 0.000 0.445) 0.449 3.867 ( -0.535 0.000 0.135) 0.552 3.871 ( -0.946 0.000 -0.305) 0.994 3.880 ( -0.902 0.000 0.003) 0.902 4.990 ( 1.702 0.000 0.320) 1.732 5.042 ( 1.602 0.000 1.916) 2.497 5.045 ( -0.453 0.000 -0.104) 0.465 5.093 ( -1.193 0.000 0.837) 1.457 5.137 ( 1.210 0.000 -1.562) 1.976 5.181 ( 0.131 0.000 -1.954) 1.958 5.260 ( -2.370 0.000 0.296) 2.388 5.273 ( -1.941 0.000 -0.736) 2.076 5.548 ( 0.655 0.000 0.466) 0.803 5.572 ( -0.432 0.000 -0.133) 0.452 5.706 ( 1.866 0.000 -0.353) 1.899 5.758 ( -0.265 0.000 -2.276) 2.291 ======================= Grid point 38 (16/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.476 ( -1.089 0.000 1.603) 1.938 0.476 ( 1.089 0.000 1.603) 1.938 0.639 ( -1.640 0.000 -0.967) 1.904 0.639 ( 1.640 0.000 -0.967) 1.904 0.690 ( -0.875 0.000 0.348) 0.941 0.690 ( 0.875 0.000 0.348) 0.941 0.796 ( -0.031 0.000 2.064) 2.065 0.796 ( 0.031 0.000 2.064) 2.065 0.839 ( -0.172 0.000 -4.484) 4.487 0.839 ( 0.172 0.000 -4.484) 4.487 0.881 ( -0.274 0.000 0.384) 0.471 0.881 ( 0.274 0.000 0.384) 0.471 0.928 ( -3.190 0.000 -0.737) 3.274 0.928 ( 3.190 0.000 -0.737) 3.274 0.980 ( -3.329 0.000 1.211) 3.542 0.980 ( 3.329 0.000 1.211) 3.542 1.001 ( -0.264 0.000 0.654) 0.706 1.001 ( 0.264 0.000 0.654) 0.706 1.044 ( -1.002 0.000 -2.432) 2.630 1.044 ( 1.002 0.000 -2.432) 2.630 1.107 ( -0.007 0.000 -1.073) 1.073 1.107 ( 0.007 0.000 -1.073) 1.073 1.184 ( -7.133 0.000 -0.666) 7.164 1.184 ( 7.133 0.000 -0.666) 7.164 1.234 ( -3.364 0.000 0.091) 3.365 1.234 ( 3.364 0.000 0.091) 3.365 1.290 ( -0.313 0.000 0.931) 0.982 1.290 ( 0.313 0.000 0.931) 0.982 1.321 ( -6.483 0.000 0.223) 6.487 1.321 ( 6.483 0.000 0.223) 6.487 1.391 ( -0.285 0.000 1.339) 1.369 1.391 ( 0.285 0.000 1.339) 1.369 1.467 ( -1.970 0.000 0.567) 2.050 1.467 ( 1.970 0.000 0.567) 2.050 1.505 ( -0.035 0.000 2.181) 2.182 1.505 ( 0.035 0.000 2.181) 2.182 1.558 ( -2.056 0.000 -0.278) 2.075 1.558 ( 2.056 0.000 -0.278) 2.075 1.587 ( -0.396 0.000 -0.122) 0.414 1.587 ( 0.396 0.000 -0.122) 0.414 1.648 ( -1.052 0.000 -0.632) 1.227 1.648 ( 1.052 0.000 -0.632) 1.227 1.729 ( -0.895 0.000 -0.018) 0.895 1.729 ( 0.895 0.000 -0.018) 0.895 1.806 ( -0.081 0.000 0.192) 0.208 1.806 ( 0.081 0.000 0.192) 0.208 1.825 ( -0.035 0.000 1.366) 1.366 1.825 ( 0.035 0.000 1.366) 1.366 1.874 ( -0.002 0.000 0.427) 0.427 1.874 ( 0.002 0.000 0.427) 0.427 1.936 ( -0.956 0.000 1.232) 1.559 1.936 ( 0.956 0.000 1.232) 1.559 1.992 ( -0.136 0.000 0.459) 0.478 1.992 ( 0.136 0.000 0.459) 0.478 2.181 ( -1.529 0.000 -3.081) 3.439 2.181 ( 1.529 0.000 -3.081) 3.439 3.858 ( -0.279 0.000 0.047) 0.283 3.858 ( 0.279 0.000 0.047) 0.283 3.863 ( -0.131 0.000 0.092) 0.160 3.863 ( 0.131 0.000 0.092) 0.160 5.023 ( -1.421 0.000 0.140) 1.428 5.023 ( 1.421 0.000 0.140) 1.428 5.069 ( -0.679 0.000 1.640) 1.775 5.069 ( 0.679 0.000 1.640) 1.775 5.169 ( -1.434 0.000 -2.544) 2.920 5.169 ( 1.434 0.000 -2.544) 2.920 5.242 ( -0.209 0.000 0.274) 0.345 5.242 ( 0.209 0.000 0.274) 0.345 5.561 ( -0.226 0.000 0.085) 0.242 5.561 ( 0.226 0.000 0.085) 0.242 5.740 ( -0.842 0.000 -0.918) 1.245 5.740 ( 0.842 0.000 -0.918) 1.245 ======================= Grid point 42 (17/36) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 6.514 5.135) 8.295 0.269 ( 0.000 8.016 5.222) 9.566 0.466 ( 0.000 8.772 6.415) 10.867 0.537 ( 0.000 -1.254 -2.695) 2.972 0.582 ( 0.000 3.624 -1.491) 3.919 0.636 ( 0.000 3.410 -2.253) 4.087 0.672 ( 0.000 -0.286 -3.407) 3.419 0.720 ( 0.000 -4.921 2.132) 5.363 0.753 ( 0.000 -3.419 -0.971) 3.554 0.819 ( 0.000 1.859 4.713) 5.066 0.829 ( 0.000 0.329 1.021) 1.073 0.842 ( 0.000 -0.667 1.952) 2.063 0.882 ( 0.000 -1.455 -0.085) 1.457 0.927 ( 0.000 -1.709 -2.748) 3.236 0.953 ( 0.000 -4.633 -0.944) 4.728 0.962 ( 0.000 -0.856 5.572) 5.638 1.003 ( 0.000 -3.353 -0.260) 3.363 1.016 ( 0.000 -7.333 1.644) 7.515 1.035 ( 0.000 0.245 1.321) 1.344 1.129 ( 0.000 1.155 -3.299) 3.495 1.134 ( 0.000 -1.768 5.572) 5.846 1.149 ( 0.000 2.037 -3.916) 4.414 1.166 ( 0.000 1.775 -1.099) 2.088 1.188 ( 0.000 0.605 0.078) 0.610 1.227 ( 0.000 2.388 1.811) 2.997 1.227 ( 0.000 -1.409 -2.011) 2.455 1.233 ( 0.000 -0.779 -1.587) 1.768 1.274 ( 0.000 2.184 -0.310) 2.206 1.287 ( 0.000 -1.251 -0.614) 1.393 1.324 ( 0.000 -0.536 -1.535) 1.625 1.341 ( 0.000 -0.212 -4.095) 4.101 1.390 ( 0.000 1.070 1.279) 1.667 1.413 ( 0.000 2.935 0.237) 2.944 1.416 ( 0.000 0.169 -0.627) 0.649 1.470 ( 0.000 -0.680 2.277) 2.377 1.477 ( 0.000 -1.042 -0.669) 1.239 1.529 ( 0.000 2.368 -5.385) 5.883 1.548 ( 0.000 -2.341 2.336) 3.307 1.591 ( 0.000 -1.471 -0.330) 1.508 1.651 ( 0.000 -0.868 -0.500) 1.002 1.657 ( 0.000 -0.854 1.116) 1.405 1.673 ( 0.000 -1.768 -0.891) 1.979 1.675 ( 0.000 0.138 -0.508) 0.527 1.784 ( 0.000 4.781 1.355) 4.969 1.800 ( 0.000 -3.658 -0.494) 3.692 1.843 ( 0.000 1.666 0.353) 1.703 1.867 ( 0.000 1.744 1.111) 2.068 1.876 ( 0.000 -0.223 1.458) 1.475 1.891 ( 0.000 0.754 0.006) 0.754 1.902 ( 0.000 0.169 -1.222) 1.234 1.986 ( 0.000 2.203 1.165) 2.492 2.021 ( 0.000 3.638 -4.235) 5.583 2.027 ( 0.000 2.187 -1.406) 2.600 2.115 ( 0.000 -2.412 -0.955) 2.594 2.121 ( 0.000 -0.018 2.618) 2.618 2.232 ( 0.000 -1.846 0.323) 1.874 3.863 ( 0.000 0.307 0.514) 0.598 3.886 ( 0.000 0.159 0.241) 0.289 3.891 ( 0.000 0.056 -0.193) 0.201 3.905 ( 0.000 -0.717 -0.185) 0.741 4.984 ( 0.000 1.821 -1.170) 2.164 4.997 ( 0.000 1.389 -0.035) 1.389 5.021 ( 0.000 -0.492 -0.996) 1.111 5.065 ( 0.000 -0.546 -0.806) 0.973 5.150 ( 0.000 1.669 0.369) 1.709 5.185 ( 0.000 0.052 -0.445) 0.448 5.268 ( 0.000 -5.641 5.352) 7.775 5.312 ( 0.000 -2.502 0.698) 2.597 5.539 ( 0.000 1.158 0.630) 1.318 5.628 ( 0.000 -0.290 -2.227) 2.246 5.660 ( 0.000 0.777 -0.342) 0.849 5.672 ( 0.000 1.646 -1.824) 2.457 ======================= Grid point 43 (18/36) ======================= q-point: ( 0.17 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.290 ( 5.985 4.059 4.129) 8.328 0.365 ( 6.696 5.497 4.805) 9.906 0.528 ( 3.919 0.906 -0.765) 4.095 0.558 ( 1.371 -0.716 -3.248) 3.597 0.640 ( 5.128 5.669 4.555) 8.898 0.658 ( 2.543 1.450 -3.710) 4.726 0.697 ( 2.356 -2.081 -2.183) 3.827 0.730 ( 2.282 -2.134 0.405) 3.151 0.782 ( 1.494 -0.782 0.898) 1.910 0.801 ( -0.674 -1.230 2.111) 2.535 0.829 ( 0.117 -0.556 1.687) 1.780 0.862 ( 2.284 -0.302 1.927) 3.004 0.904 ( 0.648 -1.147 0.664) 1.475 0.917 ( -1.221 -2.180 0.587) 2.567 0.925 ( -1.356 -1.787 -0.480) 2.294 0.971 ( 1.471 -3.657 -1.560) 4.240 1.024 ( -0.468 1.414 0.964) 1.774 1.026 ( 1.858 -1.659 0.711) 2.591 1.058 ( 1.736 -3.600 -0.324) 4.010 1.073 ( -3.349 0.668 0.779) 3.503 1.101 ( -1.296 0.308 0.546) 1.440 1.143 ( -2.735 0.616 -1.860) 3.364 1.154 ( -0.947 1.034 -0.800) 1.614 1.171 ( 0.381 1.416 -1.125) 1.848 1.212 ( 0.245 1.407 1.270) 1.911 1.230 ( 1.001 0.890 0.240) 1.361 1.255 ( -0.771 -0.397 -0.567) 1.036 1.274 ( 0.999 1.072 0.361) 1.509 1.316 ( 0.727 0.385 -1.613) 1.811 1.318 ( 2.127 -0.266 -2.769) 3.502 1.383 ( 0.705 -0.184 -0.916) 1.170 1.388 ( -1.980 2.535 0.554) 3.264 1.415 ( 2.376 0.399 -0.354) 2.435 1.433 ( 0.493 0.814 0.916) 1.321 1.441 ( 0.605 1.021 -0.708) 1.382 1.505 ( 2.653 -0.877 1.060) 2.988 1.514 ( 2.624 0.588 -0.123) 2.692 1.571 ( -1.409 -1.206 -0.620) 1.956 1.622 ( -1.146 -1.517 0.518) 1.971 1.641 ( -1.080 -2.558 0.876) 2.912 1.670 ( 0.768 -1.292 -0.706) 1.661 1.682 ( 1.223 -2.828 0.099) 3.082 1.690 ( 0.866 -1.611 -0.799) 1.996 1.754 ( -2.737 -0.384 1.364) 3.082 1.791 ( -1.178 1.467 1.251) 2.259 1.841 ( 0.121 1.442 0.938) 1.724 1.856 ( 0.673 0.824 0.265) 1.097 1.880 ( -0.849 -0.246 0.444) 0.989 1.887 ( -0.893 0.302 -0.568) 1.101 1.919 ( -0.065 0.803 -0.014) 0.805 1.969 ( -1.451 1.470 0.922) 2.262 2.010 ( -0.621 -0.178 -2.621) 2.700 2.037 ( 0.003 2.896 -1.111) 3.102 2.074 ( -3.126 -0.182 0.524) 3.175 2.125 ( 0.013 -1.584 -0.742) 1.749 2.211 ( -1.665 -1.576 -1.543) 2.763 3.857 ( -0.471 0.279 0.502) 0.742 3.879 ( -0.748 -0.059 -0.087) 0.755 3.887 ( -0.396 0.031 -0.198) 0.444 3.896 ( -0.685 -0.287 0.085) 0.747 4.985 ( 0.735 2.206 -0.360) 2.353 5.011 ( 1.495 0.423 1.162) 1.940 5.037 ( 1.247 -0.137 -0.597) 1.389 5.105 ( 1.594 -0.412 -1.988) 2.581 5.140 ( -0.784 1.560 0.201) 1.758 5.178 ( -0.550 -0.303 -0.606) 0.872 5.259 ( -0.950 -4.178 1.946) 4.706 5.293 ( -1.584 -2.251 0.798) 2.866 5.545 ( 0.567 1.132 0.388) 1.324 5.616 ( -0.957 2.664 -0.758) 2.931 5.653 ( 1.234 -1.629 -0.823) 2.204 5.725 ( 2.039 -1.143 -2.343) 3.310 ======================= Grid point 44 (19/36) ======================= q-point: ( 0.33 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 5.165 3.296 1.278) 6.259 0.501 ( 5.798 4.200 1.990) 7.431 0.578 ( 2.106 -0.507 -0.310) 2.189 0.601 ( 2.817 -1.347 -2.719) 4.140 0.665 ( 0.214 -0.085 1.381) 1.400 0.713 ( -0.433 0.739 0.619) 1.057 0.752 ( 2.723 -4.120 0.841) 5.010 0.766 ( -0.663 -2.311 -0.602) 2.478 0.794 ( -0.009 -2.753 -1.526) 3.148 0.807 ( 1.579 -3.106 0.347) 3.501 0.843 ( -1.816 -2.904 1.755) 3.848 0.895 ( 0.964 0.080 -3.090) 3.238 0.910 ( 2.109 1.256 -0.221) 2.465 0.930 ( 0.357 -1.091 -0.887) 1.451 0.954 ( -3.104 -1.530 -1.466) 3.759 0.972 ( 4.930 1.523 0.434) 5.178 1.014 ( -0.525 1.185 0.237) 1.317 1.039 ( 1.430 2.643 -1.090) 3.196 1.063 ( 1.016 -0.225 -1.632) 1.935 1.077 ( 2.442 1.348 0.338) 2.810 1.097 ( -1.237 0.279 0.642) 1.421 1.120 ( -0.521 1.715 -0.634) 1.901 1.134 ( 1.143 2.411 -0.472) 2.710 1.185 ( 0.091 0.815 -0.673) 1.061 1.206 ( 1.349 1.518 0.092) 2.033 1.241 ( 0.731 -0.902 0.110) 1.166 1.280 ( 0.649 0.851 0.647) 1.250 1.316 ( 3.904 0.225 3.344) 5.146 1.329 ( -0.722 0.988 -0.539) 1.338 1.343 ( 0.123 0.202 -0.701) 0.740 1.363 ( -0.606 1.609 0.337) 1.752 1.392 ( 3.110 -0.914 -0.610) 3.299 1.448 ( 0.634 0.416 -1.242) 1.455 1.457 ( 1.742 -0.409 0.642) 1.901 1.496 ( 1.485 2.142 0.956) 2.776 1.512 ( -1.534 1.235 1.448) 2.445 1.561 ( -1.123 0.130 0.862) 1.422 1.570 ( 0.058 -1.814 0.593) 1.909 1.583 ( -0.216 -1.635 0.278) 1.673 1.605 ( 1.203 -0.921 -0.119) 1.520 1.626 ( -3.187 -0.838 -0.746) 3.379 1.661 ( -4.249 -1.803 0.831) 4.690 1.717 ( 1.672 -2.079 0.672) 2.751 1.757 ( 2.243 -1.806 -0.152) 2.884 1.772 ( -1.205 1.687 0.572) 2.151 1.832 ( -1.312 1.464 0.946) 2.181 1.846 ( -1.757 1.118 -0.578) 2.162 1.859 ( -0.186 -0.590 1.570) 1.687 1.882 ( 0.311 0.074 0.990) 1.040 1.898 ( -1.506 0.690 0.890) 1.881 1.932 ( -2.202 -0.237 0.822) 2.362 1.966 ( -3.251 -0.998 -0.073) 3.401 2.013 ( -2.260 1.356 -0.010) 2.635 2.028 ( -0.640 1.713 0.106) 1.832 2.130 ( 0.565 -1.797 -2.141) 2.851 2.182 ( -1.161 -2.584 -3.266) 4.323 3.850 ( -0.106 0.095 0.231) 0.271 3.860 ( -0.862 -0.393 -0.462) 1.054 3.876 ( -0.585 0.259 0.079) 0.644 3.882 ( -0.706 0.188 0.391) 0.828 5.009 ( 1.411 1.826 -0.236) 2.319 5.038 ( 0.825 0.234 0.707) 1.111 5.063 ( 0.939 1.156 0.761) 1.673 5.106 ( -0.593 1.044 0.393) 1.264 5.135 ( 0.393 0.152 -0.838) 0.938 5.171 ( -0.069 -1.035 -1.775) 2.056 5.226 ( -2.091 -2.752 -0.120) 3.459 5.264 ( -1.171 -1.454 0.890) 2.068 5.559 ( 0.715 1.321 -0.270) 1.526 5.602 ( -0.551 2.616 0.002) 2.673 5.685 ( 1.653 -2.088 -1.032) 2.856 5.743 ( -0.027 -1.562 -1.253) 2.002 ======================= Grid point 45 (20/36) ======================= q-point: (-0.50 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.467 ( 0.000 2.555 -1.303) 2.868 0.553 ( -0.000 4.246 1.216) 4.417 0.629 ( -0.000 -0.967 -1.351) 1.661 0.638 ( 0.000 0.098 -0.381) 0.394 0.668 ( 0.000 -1.025 1.463) 1.786 0.692 ( 0.000 -0.295 0.985) 1.028 0.734 ( 0.000 -2.788 0.779) 2.895 0.774 ( 0.000 -2.978 0.868) 3.102 0.810 ( 0.000 -3.517 1.494) 3.821 0.813 ( 0.000 -4.553 0.568) 4.588 0.865 ( 0.000 -1.177 -2.698) 2.944 0.875 ( -0.000 -0.207 -3.847) 3.853 0.903 ( 0.000 -1.883 -0.834) 2.059 0.921 ( 0.000 -0.047 -2.146) 2.146 0.948 ( -0.000 -0.739 -1.384) 1.569 0.980 ( 0.000 0.200 -1.537) 1.550 1.034 ( 0.000 -0.091 -2.939) 2.940 1.054 ( 0.000 3.970 2.616) 4.755 1.063 ( 0.000 2.156 -1.825) 2.825 1.073 ( 0.000 1.805 -1.185) 2.159 1.111 ( -0.000 2.461 -0.983) 2.650 1.135 ( 0.000 0.864 1.552) 1.777 1.181 ( 0.000 -0.006 -3.136) 3.136 1.200 ( -0.000 -0.310 -0.260) 0.404 1.241 ( 0.000 1.016 -0.143) 1.026 1.275 ( 0.000 0.840 1.953) 2.126 1.279 ( -0.000 4.137 1.791) 4.508 1.286 ( -0.000 1.125 -0.381) 1.187 1.354 ( 0.000 2.165 1.345) 2.549 1.355 ( -0.000 2.478 1.264) 2.782 1.366 ( 0.000 -1.202 -0.164) 1.213 1.420 ( 0.000 1.182 4.158) 4.323 1.449 ( 0.000 -1.346 1.331) 1.893 1.477 ( 0.000 -1.040 0.717) 1.264 1.486 ( -0.000 0.852 -0.299) 0.903 1.520 ( 0.000 -0.429 0.282) 0.513 1.535 ( -0.000 -1.462 -0.124) 1.467 1.561 ( 0.000 -0.804 0.835) 1.159 1.565 ( 0.000 -1.132 0.331) 1.179 1.580 ( -0.000 -0.101 1.106) 1.110 1.632 ( 0.000 -1.278 -1.062) 1.661 1.648 ( 0.000 0.263 -0.269) 0.376 1.734 ( -0.000 0.240 0.343) 0.418 1.739 ( 0.000 0.278 0.183) 0.333 1.781 ( -0.000 -1.826 0.140) 1.831 1.814 ( 0.000 1.321 -0.289) 1.352 1.848 ( -0.000 1.871 0.876) 2.065 1.849 ( 0.000 0.718 2.802) 2.893 1.871 ( 0.000 -0.020 0.377) 0.378 1.875 ( 0.000 0.153 0.578) 0.598 1.911 ( 0.000 -1.565 0.428) 1.622 1.925 ( 0.000 -1.478 0.694) 1.633 1.991 ( 0.000 1.310 -0.265) 1.336 2.021 ( 0.000 1.502 0.543) 1.597 2.143 ( -0.000 -2.898 -3.267) 4.367 2.165 ( 0.000 -2.265 -2.132) 3.111 3.850 ( 0.000 -0.356 -0.421) 0.551 3.854 ( 0.000 -0.428 -0.363) 0.561 3.867 ( -0.000 0.523 0.456) 0.694 3.874 ( 0.000 0.474 0.566) 0.738 5.032 ( 0.000 1.175 -0.567) 1.304 5.039 ( -0.000 1.401 0.421) 1.463 5.069 ( 0.000 0.681 1.037) 1.241 5.102 ( 0.000 2.401 1.989) 3.118 5.151 ( 0.000 -1.393 -1.909) 2.363 5.165 ( -0.000 -0.823 -2.499) 2.631 5.200 ( 0.000 -2.741 0.051) 2.742 5.250 ( 0.000 -0.751 1.213) 1.427 5.568 ( 0.000 1.391 -0.840) 1.625 5.595 ( 0.000 2.617 0.480) 2.660 5.706 ( -0.000 -2.523 -1.665) 3.023 5.738 ( 0.000 -1.144 -0.128) 1.151 ======================= Grid point 49 (21/36) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 6.695 1.371) 6.834 0.404 ( 0.000 4.035 0.610) 4.081 0.513 ( 0.000 0.396 1.505) 1.557 0.570 ( 0.000 3.352 -5.931) 6.812 0.607 ( 0.000 -5.301 2.884) 6.035 0.666 ( 0.000 -3.990 -2.516) 4.717 0.676 ( 0.000 3.421 -4.485) 5.641 0.688 ( 0.000 0.229 -6.041) 6.045 0.760 ( 0.000 8.425 4.061) 9.353 0.811 ( 0.000 -1.863 -1.007) 2.118 0.821 ( 0.000 -3.694 -0.463) 3.723 0.833 ( 0.000 -0.152 2.629) 2.633 0.862 ( 0.000 -0.901 0.097) 0.906 0.873 ( 0.000 1.371 3.733) 3.977 0.894 ( 0.000 -4.576 2.151) 5.056 0.924 ( 0.000 -3.103 5.216) 6.069 0.948 ( 0.000 1.560 -0.035) 1.561 0.966 ( 0.000 -0.549 2.609) 2.667 1.028 ( 0.000 -0.019 2.350) 2.350 1.092 ( 0.000 -5.236 -2.323) 5.728 1.148 ( 0.000 1.679 2.018) 2.625 1.166 ( 0.000 0.420 -4.204) 4.225 1.177 ( 0.000 -0.008 -2.624) 2.624 1.190 ( 0.000 -2.383 0.105) 2.385 1.210 ( 0.000 1.099 -0.324) 1.145 1.224 ( 0.000 -0.547 0.336) 0.642 1.274 ( 0.000 0.853 -0.595) 1.040 1.275 ( 0.000 0.502 0.164) 0.528 1.315 ( 0.000 4.127 0.561) 4.165 1.327 ( 0.000 0.362 -2.121) 2.151 1.337 ( 0.000 0.153 -2.359) 2.363 1.404 ( 0.000 -0.344 -1.128) 1.179 1.421 ( 0.000 -1.103 0.532) 1.224 1.451 ( 0.000 -0.583 -0.128) 0.597 1.455 ( 0.000 -0.210 1.551) 1.565 1.455 ( 0.000 -0.448 1.350) 1.422 1.512 ( 0.000 0.414 -0.715) 0.826 1.530 ( 0.000 -1.005 -3.093) 3.252 1.586 ( 0.000 1.004 0.477) 1.112 1.624 ( 0.000 -2.004 0.043) 2.004 1.639 ( 0.000 -0.572 1.936) 2.019 1.640 ( 0.000 -1.156 0.610) 1.307 1.695 ( 0.000 1.525 -0.900) 1.771 1.735 ( 0.000 -2.869 0.222) 2.878 1.862 ( 0.000 2.799 -0.836) 2.921 1.865 ( 0.000 0.810 -0.793) 1.134 1.876 ( 0.000 -0.012 0.479) 0.479 1.889 ( 0.000 0.031 1.005) 1.005 1.914 ( 0.000 1.127 -0.984) 1.496 1.914 ( 0.000 0.885 0.198) 0.907 2.029 ( 0.000 2.040 0.421) 2.083 2.048 ( 0.000 0.415 0.321) 0.525 2.053 ( 0.000 -0.016 -2.744) 2.744 2.069 ( 0.000 -2.118 1.288) 2.479 2.142 ( 0.000 2.156 1.048) 2.397 2.189 ( 0.000 -2.615 0.832) 2.744 3.872 ( 0.000 0.703 0.352) 0.786 3.888 ( 0.000 -0.911 0.073) 0.913 3.890 ( 0.000 0.158 0.012) 0.158 3.891 ( 0.000 -0.056 -0.139) 0.150 4.997 ( 0.000 0.558 0.227) 0.603 5.009 ( 0.000 -0.676 -0.378) 0.774 5.031 ( 0.000 1.461 -1.899) 2.396 5.052 ( 0.000 -0.859 -1.202) 1.477 5.187 ( 0.000 0.292 0.726) 0.782 5.189 ( 0.000 1.757 0.206) 1.769 5.210 ( 0.000 -0.532 3.246) 3.290 5.255 ( 0.000 -3.248 0.570) 3.298 5.568 ( 0.000 1.860 0.047) 1.860 5.604 ( 0.000 -1.804 -0.799) 1.973 5.675 ( 0.000 0.716 -0.571) 0.916 5.684 ( 0.000 -0.161 -1.170) 1.181 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.17 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 4.313 6.197 1.104) 7.630 0.464 ( 5.120 2.261 0.966) 5.680 0.525 ( 1.584 1.426 0.654) 2.230 0.573 ( 0.102 2.462 -4.967) 5.545 0.612 ( 1.183 -4.876 1.216) 5.163 0.655 ( 0.595 -3.895 -3.473) 5.253 0.700 ( 0.749 1.967 -0.325) 2.130 0.737 ( 2.428 -1.044 -2.706) 3.782 0.749 ( -0.065 0.730 -0.235) 0.769 0.769 ( -2.963 -2.867 0.862) 4.212 0.840 ( -0.909 0.869 3.352) 3.580 0.870 ( 1.614 -1.996 1.676) 3.066 0.884 ( 2.644 1.761 1.885) 3.694 0.894 ( 1.329 0.580 -0.644) 1.586 0.907 ( 3.269 0.485 0.326) 3.321 0.953 ( 2.053 -0.927 0.426) 2.293 0.969 ( 3.509 0.210 0.375) 3.535 1.013 ( 3.783 -0.533 1.894) 4.264 1.044 ( 1.600 0.440 1.460) 2.210 1.085 ( -0.899 -2.462 -1.564) 3.052 1.111 ( -2.315 1.776 -2.148) 3.623 1.149 ( -1.077 -1.780 -2.136) 2.982 1.166 ( -1.303 2.107 -0.145) 2.482 1.196 ( 0.380 -0.534 -1.252) 1.413 1.220 ( 1.296 0.278 -0.026) 1.325 1.229 ( 0.813 -0.175 0.249) 0.868 1.245 ( 0.197 -0.644 0.841) 1.077 1.255 ( -1.125 -1.708 0.657) 2.149 1.330 ( 0.984 2.420 -0.887) 2.759 1.345 ( 0.131 0.569 -2.795) 2.855 1.389 ( 2.144 1.229 0.699) 2.568 1.415 ( 0.773 -0.116 -0.717) 1.060 1.428 ( -0.887 0.850 1.605) 2.021 1.440 ( -1.891 -0.047 -0.369) 1.927 1.468 ( 3.582 1.369 0.373) 3.853 1.487 ( 3.168 -1.028 -0.275) 3.342 1.532 ( 2.703 1.456 0.289) 3.084 1.562 ( -0.616 -0.457 -1.070) 1.316 1.583 ( 3.154 -1.908 1.085) 3.843 1.610 ( 0.427 -2.082 0.928) 2.319 1.615 ( -1.743 -0.641 0.946) 2.084 1.640 ( -1.451 -2.374 0.426) 2.815 1.680 ( -1.875 0.752 0.130) 2.024 1.710 ( -2.638 -2.355 0.805) 3.627 1.854 ( -0.777 3.124 -0.029) 3.219 1.864 ( -0.329 0.925 0.048) 0.983 1.875 ( -0.280 0.417 -0.051) 0.504 1.881 ( -0.719 0.274 -0.084) 0.774 1.892 ( -1.102 0.381 0.004) 1.165 1.914 ( -0.887 -1.085 0.452) 1.472 1.992 ( -2.995 0.846 0.833) 3.221 2.014 ( -2.108 -0.439 -0.747) 2.279 2.060 ( -0.679 0.350 0.286) 0.815 2.077 ( 0.523 -0.279 -1.340) 1.466 2.123 ( -1.702 2.089 0.342) 2.716 2.171 ( -1.735 -2.531 -0.296) 3.083 3.865 ( -0.652 0.503 0.149) 0.837 3.874 ( -0.977 -0.427 -0.343) 1.120 3.888 ( -0.286 0.103 0.073) 0.313 3.891 ( -0.199 -0.213 0.358) 0.462 5.013 ( 1.399 0.700 0.078) 1.567 5.021 ( 1.178 -0.063 -0.529) 1.293 5.046 ( 1.607 1.828 -0.582) 2.502 5.085 ( 2.013 -1.792 -2.121) 3.429 5.174 ( -1.153 0.961 0.320) 1.535 5.181 ( -0.793 1.354 0.275) 1.593 5.203 ( -0.683 -1.127 2.658) 2.966 5.242 ( -1.155 -3.042 0.883) 3.372 5.576 ( 0.732 1.970 -0.322) 2.126 5.614 ( 1.024 -2.059 -1.006) 2.510 5.664 ( -0.523 2.067 -0.537) 2.198 5.698 ( 0.682 -1.660 -0.844) 1.984 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.33 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 5.227 5.783 -0.737) 7.830 0.566 ( 2.623 -0.915 -1.907) 3.369 0.576 ( 2.265 2.230 -1.910) 3.708 0.590 ( 4.048 2.762 1.338) 5.080 0.661 ( 2.882 -4.642 -0.546) 5.491 0.670 ( 0.407 -1.974 0.050) 2.017 0.703 ( -0.146 -2.733 1.335) 3.045 0.716 ( -1.723 -1.272 1.351) 2.533 0.751 ( 0.334 -0.528 -1.067) 1.237 0.764 ( 0.488 -1.267 -0.169) 1.369 0.809 ( -2.095 0.663 2.220) 3.124 0.863 ( -1.710 -3.710 1.585) 4.382 0.911 ( 0.841 1.194 -3.505) 3.797 0.934 ( -0.598 -1.029 -3.155) 3.372 0.951 ( 2.243 2.125 -2.265) 3.831 0.985 ( -0.366 -1.067 -3.220) 3.412 1.033 ( -1.058 0.133 -2.204) 2.448 1.041 ( 1.056 -0.666 -2.564) 2.852 1.092 ( 4.116 2.055 2.144) 5.075 1.106 ( 2.595 0.816 0.896) 2.864 1.122 ( -0.240 2.159 0.789) 2.311 1.141 ( 1.698 0.060 -0.900) 1.923 1.181 ( 3.869 2.734 0.434) 4.757 1.196 ( -1.476 0.445 -1.541) 2.180 1.214 ( -1.041 -0.033 -0.460) 1.139 1.245 ( 4.353 -0.157 1.405) 4.577 1.297 ( 2.513 -0.298 0.795) 2.652 1.310 ( 3.941 0.402 0.880) 4.058 1.321 ( 0.504 -0.386 -0.541) 0.834 1.349 ( 1.331 -1.210 -1.105) 2.112 1.394 ( -0.538 1.907 2.385) 3.100 1.407 ( -0.477 2.503 1.252) 2.839 1.436 ( 1.136 -1.280 1.552) 2.311 1.451 ( 1.427 -1.065 0.971) 2.029 1.530 ( -0.124 1.262 0.204) 1.284 1.540 ( 0.626 0.843 0.987) 1.441 1.551 ( -2.988 0.823 -0.054) 3.100 1.565 ( 0.203 0.938 0.030) 0.960 1.570 ( -1.159 -1.164 0.293) 1.669 1.594 ( -0.047 -0.888 0.272) 0.930 1.607 ( -1.565 -0.060 0.409) 1.618 1.632 ( -1.546 -0.092 0.503) 1.628 1.666 ( 1.879 -3.097 1.003) 3.758 1.690 ( 3.766 -3.559 1.008) 5.278 1.826 ( -1.804 3.233 0.231) 3.710 1.853 ( -0.712 0.128 0.566) 0.918 1.856 ( -1.193 0.592 0.721) 1.515 1.866 ( -1.106 0.689 0.043) 1.304 1.876 ( -0.592 -0.883 0.776) 1.316 1.886 ( -1.159 -1.428 0.172) 1.847 1.930 ( -3.085 0.533 0.983) 3.282 1.953 ( -3.689 -1.262 0.441) 3.924 2.046 ( -0.619 2.246 -0.470) 2.376 2.071 ( -1.401 2.332 -1.065) 2.922 2.093 ( -0.520 -1.676 -1.089) 2.066 2.129 ( -1.972 -2.920 -1.761) 3.939 3.852 ( -0.506 0.096 -0.311) 0.602 3.855 ( -0.822 -0.215 -0.644) 1.066 3.881 ( -0.392 0.242 0.464) 0.654 3.884 ( -0.415 -0.038 0.671) 0.790 5.045 ( 1.636 1.382 -0.522) 2.204 5.049 ( 1.334 0.739 -0.369) 1.570 5.081 ( 1.379 0.930 0.143) 1.670 5.107 ( 0.148 -1.075 -1.583) 1.919 5.151 ( -0.817 0.132 -0.483) 0.959 5.164 ( -0.754 1.119 0.287) 1.379 5.180 ( -1.512 -0.896 1.494) 2.307 5.222 ( -0.559 -2.749 1.753) 3.307 5.594 ( 0.946 2.259 -1.101) 2.685 5.639 ( 1.266 -2.532 -1.488) 3.198 5.655 ( -0.386 2.845 0.001) 2.871 5.705 ( -0.028 -2.415 -0.246) 2.428 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.562 ( 0.000 6.748 -2.602) 7.232 0.593 ( 0.000 0.337 -2.392) 2.415 0.606 ( 0.000 -1.214 -2.118) 2.442 0.649 ( 0.000 0.870 0.448) 0.978 0.673 ( 0.000 -2.228 1.149) 2.507 0.683 ( 0.000 1.770 2.794) 3.307 0.700 ( 0.000 -4.867 0.095) 4.868 0.718 ( -0.000 -0.347 1.950) 1.981 0.745 ( 0.000 0.268 0.422) 0.499 0.764 ( 0.000 0.072 1.635) 1.636 0.804 ( 0.000 -3.557 -0.345) 3.574 0.822 ( 0.000 -4.593 0.438) 4.614 0.908 ( 0.000 1.277 -3.870) 4.076 0.933 ( 0.000 -1.147 -3.764) 3.935 0.947 ( 0.000 2.110 -4.712) 5.163 0.979 ( -0.000 -0.930 -3.408) 3.532 1.041 ( 0.000 1.146 -3.593) 3.772 1.069 ( 0.000 -1.277 -4.202) 4.392 1.105 ( 0.000 1.508 -0.934) 1.774 1.112 ( 0.000 1.398 -1.008) 1.723 1.150 ( -0.000 1.261 4.229) 4.413 1.153 ( 0.000 1.549 -0.248) 1.569 1.173 ( 0.000 -0.689 -1.401) 1.561 1.180 ( 0.000 -1.561 1.615) 2.246 1.287 ( 0.000 2.956 2.221) 3.697 1.305 ( 0.000 1.626 0.768) 1.798 1.315 ( 0.000 1.517 2.471) 2.899 1.336 ( 0.000 -1.443 1.401) 2.011 1.375 ( 0.000 2.999 0.136) 3.002 1.380 ( 0.000 1.290 0.537) 1.397 1.403 ( 0.000 3.282 -0.085) 3.283 1.418 ( -0.000 -1.429 1.072) 1.786 1.437 ( 0.000 -3.145 0.049) 3.146 1.461 ( 0.000 3.511 3.581) 5.015 1.481 ( -0.000 -3.658 -1.036) 3.802 1.510 ( 0.000 0.353 -0.053) 0.357 1.527 ( -0.000 1.378 0.580) 1.495 1.537 ( 0.000 -1.553 1.905) 2.458 1.546 ( 0.000 -0.930 0.483) 1.048 1.564 ( 0.000 -1.944 1.594) 2.514 1.624 ( 0.000 1.480 -1.293) 1.965 1.683 ( 0.000 2.925 1.564) 3.316 1.687 ( -0.000 -4.328 -0.268) 4.336 1.727 ( 0.000 -1.309 1.602) 2.069 1.803 ( 0.000 2.813 -0.197) 2.820 1.833 ( 0.000 0.758 0.493) 0.904 1.848 ( 0.000 -0.776 2.046) 2.188 1.849 ( 0.000 -1.507 0.777) 1.696 1.877 ( -0.000 0.543 0.449) 0.705 1.879 ( 0.000 0.275 0.511) 0.580 1.889 ( -0.000 -0.783 -0.001) 0.783 1.897 ( 0.000 -1.497 0.192) 1.509 2.040 ( 0.000 3.543 -0.838) 3.640 2.051 ( 0.000 1.833 -0.638) 1.941 2.091 ( 0.000 -2.466 -2.245) 3.335 2.108 ( 0.000 -3.537 -1.216) 3.740 3.846 ( 0.000 -0.060 -0.731) 0.734 3.847 ( 0.000 -0.229 -0.675) 0.712 3.876 ( 0.000 0.355 0.763) 0.842 3.879 ( 0.000 0.068 0.819) 0.822 5.063 ( 0.000 1.927 -1.167) 2.253 5.072 ( 0.000 2.067 0.066) 2.068 5.084 ( -0.000 0.301 -0.328) 0.445 5.111 ( 0.000 -1.948 -0.553) 2.025 5.143 ( 0.000 -0.975 -1.447) 1.745 5.153 ( 0.000 -1.832 0.367) 1.868 5.162 ( -0.000 3.027 1.846) 3.546 5.217 ( 0.000 -2.584 1.937) 3.230 5.605 ( 0.000 2.420 -1.700) 2.958 5.650 ( 0.000 3.033 0.535) 3.080 5.655 ( 0.000 -2.789 -2.003) 3.434 5.702 ( 0.000 -2.468 0.378) 2.497 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 0.000 7.615) 7.615 0.339 ( 0.000 0.000 8.407) 8.407 0.455 ( 0.000 0.000 -5.942) 5.942 0.477 ( 0.000 0.000 -5.700) 5.700 0.555 ( 0.000 0.000 -0.188) 0.188 0.602 ( 0.000 0.000 -4.435) 4.435 0.635 ( 0.000 0.000 14.281) 14.281 0.803 ( 0.000 0.000 -3.122) 3.122 0.828 ( 0.000 0.000 2.893) 2.893 0.857 ( 0.000 0.000 2.328) 2.328 0.858 ( 0.000 0.000 -0.086) 0.086 0.866 ( 0.000 0.000 5.615) 5.615 0.899 ( 0.000 0.000 -1.814) 1.814 0.919 ( 0.000 0.000 -0.150) 0.150 0.972 ( 0.000 0.000 -6.759) 6.759 0.979 ( 0.000 0.000 -6.070) 6.070 1.010 ( 0.000 0.000 2.177) 2.177 1.046 ( 0.000 0.000 -1.445) 1.445 1.087 ( 0.000 0.000 6.902) 6.902 1.101 ( 0.000 0.000 0.784) 0.784 1.123 ( 0.000 0.000 -0.361) 0.361 1.161 ( 0.000 0.000 1.469) 1.469 1.183 ( 0.000 0.000 -0.946) 0.946 1.204 ( 0.000 0.000 -1.513) 1.513 1.207 ( 0.000 0.000 -2.206) 2.206 1.209 ( 0.000 0.000 -2.788) 2.788 1.222 ( 0.000 0.000 2.023) 2.023 1.257 ( 0.000 0.000 -1.676) 1.676 1.267 ( 0.000 0.000 -1.164) 1.164 1.295 ( 0.000 0.000 -2.414) 2.414 1.303 ( 0.000 0.000 2.772) 2.772 1.344 ( 0.000 0.000 -1.926) 1.926 1.394 ( 0.000 0.000 1.965) 1.965 1.439 ( 0.000 0.000 0.945) 0.945 1.444 ( 0.000 0.000 -2.940) 2.940 1.447 ( 0.000 0.000 0.177) 0.177 1.527 ( 0.000 0.000 2.409) 2.409 1.573 ( 0.000 0.000 -2.662) 2.662 1.605 ( 0.000 0.000 1.806) 1.806 1.629 ( 0.000 0.000 -0.915) 0.915 1.684 ( 0.000 0.000 1.274) 1.274 1.705 ( 0.000 0.000 -0.844) 0.844 1.746 ( 0.000 0.000 1.691) 1.691 1.763 ( 0.000 0.000 4.964) 4.964 1.774 ( 0.000 0.000 -1.354) 1.354 1.843 ( 0.000 0.000 -2.738) 2.738 1.870 ( 0.000 0.000 1.446) 1.446 1.879 ( 0.000 0.000 -0.309) 0.309 1.883 ( 0.000 0.000 -1.604) 1.604 1.894 ( 0.000 0.000 -0.949) 0.949 1.926 ( 0.000 0.000 0.865) 0.865 1.951 ( 0.000 0.000 -2.014) 2.014 2.020 ( 0.000 0.000 3.863) 3.863 2.090 ( 0.000 0.000 -3.581) 3.581 2.179 ( 0.000 0.000 2.727) 2.727 2.222 ( 0.000 0.000 -2.008) 2.008 3.873 ( 0.000 0.000 0.728) 0.728 3.884 ( 0.000 0.000 -0.478) 0.478 3.893 ( 0.000 0.000 0.548) 0.548 3.904 ( 0.000 0.000 -0.566) 0.566 4.966 ( 0.000 0.000 1.569) 1.569 4.997 ( 0.000 0.000 -1.746) 1.746 5.019 ( 0.000 0.000 1.801) 1.801 5.050 ( 0.000 0.000 -1.528) 1.528 5.147 ( 0.000 0.000 0.914) 0.914 5.166 ( 0.000 0.000 -1.097) 1.097 5.357 ( 0.000 0.000 1.143) 1.143 5.376 ( 0.000 0.000 -0.948) 0.948 5.548 ( 0.000 0.000 1.271) 1.271 5.569 ( 0.000 0.000 -0.946) 0.946 5.645 ( 0.000 0.000 -0.229) 0.229 5.646 ( 0.000 0.000 -0.333) 0.333 ======================= Grid point 71 (26/36) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 5.019 0.000 5.667) 7.570 0.432 ( 5.012 0.000 7.338) 8.886 0.484 ( 3.163 0.000 -4.580) 5.566 0.549 ( 5.479 0.000 -2.964) 6.229 0.567 ( 1.231 0.000 -1.262) 1.763 0.626 ( 2.714 0.000 -4.854) 5.561 0.701 ( 6.167 0.000 10.393) 12.085 0.819 ( 0.579 0.000 -1.389) 1.505 0.830 ( 0.603 0.000 2.690) 2.757 0.834 ( -1.143 0.000 3.158) 3.358 0.854 ( 0.271 0.000 0.844) 0.886 0.896 ( 0.900 0.000 0.841) 1.231 0.916 ( 0.339 0.000 -2.449) 2.473 0.926 ( 0.729 0.000 0.833) 1.107 0.931 ( -1.069 0.000 -5.231) 5.339 0.981 ( -0.956 0.000 -1.398) 1.694 0.986 ( -0.540 0.000 -3.500) 3.541 1.011 ( -1.382 0.000 -0.777) 1.585 1.051 ( -2.422 0.000 4.344) 4.974 1.097 ( -2.282 0.000 -0.200) 2.291 1.113 ( -3.625 0.000 0.432) 3.650 1.154 ( -2.693 0.000 -3.326) 4.279 1.179 ( -0.715 0.000 1.392) 1.565 1.196 ( 2.913 0.000 -0.138) 2.917 1.197 ( 0.617 0.000 4.061) 4.108 1.211 ( -1.119 0.000 0.943) 1.464 1.234 ( 3.409 0.000 -0.114) 3.411 1.251 ( -0.284 0.000 -1.808) 1.830 1.280 ( -0.892 0.000 -0.514) 1.030 1.318 ( 1.798 0.000 -4.187) 4.557 1.323 ( 3.338 0.000 1.933) 3.857 1.365 ( 3.181 0.000 -1.958) 3.736 1.407 ( 0.290 0.000 1.837) 1.860 1.419 ( -1.359 0.000 0.514) 1.453 1.444 ( 1.024 0.000 0.053) 1.025 1.467 ( 1.824 0.000 -2.349) 2.974 1.549 ( 1.795 0.000 1.533) 2.360 1.572 ( 0.274 0.000 -1.060) 1.095 1.655 ( -0.379 0.000 0.198) 0.428 1.657 ( -0.644 0.000 -0.009) 0.644 1.711 ( 2.171 0.000 0.370) 2.202 1.713 ( 2.051 0.000 0.246) 2.065 1.732 ( -1.967 0.000 0.951) 2.185 1.741 ( -2.284 0.000 0.403) 2.319 1.796 ( 0.914 0.000 2.384) 2.553 1.849 ( 0.691 0.000 -2.002) 2.118 1.851 ( -0.354 0.000 -0.009) 0.354 1.856 ( -2.135 0.000 -1.335) 2.518 1.891 ( 1.099 0.000 2.044) 2.321 1.907 ( 1.562 0.000 0.497) 1.639 1.961 ( 3.436 0.000 -1.877) 3.916 1.962 ( 1.038 0.000 -1.949) 2.208 2.008 ( -1.096 0.000 3.281) 3.460 2.066 ( -2.521 0.000 -2.606) 3.626 2.142 ( -3.132 0.000 1.400) 3.431 2.178 ( -3.875 0.000 -2.269) 4.490 3.868 ( -0.474 0.000 0.750) 0.887 3.880 ( -0.498 0.000 -0.524) 0.723 3.885 ( -0.682 0.000 0.422) 0.803 3.893 ( -0.846 0.000 -0.436) 0.951 4.978 ( 1.144 0.000 1.522) 1.904 5.010 ( 1.161 0.000 -1.861) 2.194 5.042 ( 1.997 0.000 2.107) 2.903 5.079 ( 2.087 0.000 -1.771) 2.737 5.135 ( -1.070 0.000 0.987) 1.455 5.158 ( -0.702 0.000 -1.386) 1.554 5.320 ( -3.057 0.000 0.299) 3.071 5.322 ( -3.775 0.000 0.034) 3.775 5.554 ( 0.276 0.000 0.969) 1.008 5.570 ( -0.018 0.000 -0.693) 0.693 5.667 ( 1.810 0.000 0.152) 1.816 5.683 ( 2.581 0.000 -1.690) 3.085 ======================= Grid point 72 (27/36) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 3.611 0.000 2.198) 4.228 0.485 ( 1.901 0.000 4.235) 4.643 0.565 ( 3.745 0.000 -1.040) 3.887 0.598 ( 1.904 0.000 -0.165) 1.911 0.650 ( 3.866 0.000 -1.401) 4.113 0.684 ( 1.912 0.000 -2.847) 3.430 0.793 ( -2.692 0.000 -0.983) 2.865 0.793 ( -2.175 0.000 -0.979) 2.385 0.804 ( 2.320 0.000 1.079) 2.559 0.819 ( -0.179 0.000 0.268) 0.322 0.894 ( 1.009 0.000 1.564) 1.861 0.910 ( -0.679 0.000 0.980) 1.193 0.927 ( 3.695 0.000 2.190) 4.295 0.940 ( -1.736 0.000 0.929) 1.969 0.940 ( 0.017 0.000 -2.126) 2.126 0.984 ( 0.557 0.000 -2.059) 2.134 1.006 ( -1.247 0.000 0.842) 1.505 1.022 ( 2.593 0.000 -1.407) 2.950 1.024 ( 3.551 0.000 -2.796) 4.519 1.034 ( -3.023 0.000 -2.050) 3.653 1.061 ( 1.236 0.000 4.414) 4.584 1.100 ( -1.727 0.000 -0.023) 1.728 1.130 ( -2.275 0.000 2.333) 3.259 1.191 ( -0.329 0.000 1.417) 1.455 1.208 ( -1.211 0.000 -5.075) 5.217 1.221 ( 0.695 0.000 -0.636) 0.942 1.281 ( 1.761 0.000 2.347) 2.934 1.305 ( 4.175 0.000 0.546) 4.210 1.325 ( -1.207 0.000 -0.245) 1.231 1.331 ( 1.627 0.000 -1.110) 1.970 1.363 ( 2.032 0.000 1.084) 2.303 1.393 ( 0.324 0.000 -2.349) 2.372 1.434 ( 2.948 0.000 2.323) 3.754 1.457 ( 3.925 0.000 -0.385) 3.944 1.483 ( 2.440 0.000 0.238) 2.452 1.497 ( 0.965 0.000 -1.000) 1.389 1.579 ( -0.217 0.000 1.010) 1.033 1.589 ( 1.616 0.000 0.059) 1.617 1.621 ( -1.993 0.000 0.303) 2.015 1.624 ( -2.384 0.000 0.018) 2.384 1.648 ( -3.803 0.000 0.535) 3.841 1.658 ( -3.291 0.000 -0.549) 3.337 1.750 ( -0.148 0.000 0.429) 0.454 1.752 ( -0.753 0.000 0.363) 0.836 1.788 ( 0.242 0.000 1.188) 1.212 1.810 ( -1.151 0.000 -1.094) 1.588 1.837 ( -0.439 0.000 0.077) 0.446 1.844 ( -1.048 0.000 -0.576) 1.196 1.916 ( -0.391 0.000 2.455) 2.486 1.951 ( -0.718 0.000 0.273) 0.768 1.966 ( -1.403 0.000 1.258) 1.885 1.975 ( -1.092 0.000 0.083) 1.096 2.008 ( -0.106 0.000 2.677) 2.679 2.027 ( 0.433 0.000 2.060) 2.105 2.093 ( -0.793 0.000 -3.226) 3.322 2.114 ( -0.989 0.000 -5.715) 5.800 3.859 ( -0.260 0.000 0.498) 0.562 3.866 ( -0.655 0.000 -0.312) 0.726 3.871 ( -0.652 0.000 0.289) 0.713 3.877 ( -0.777 0.000 -0.302) 0.833 5.006 ( 1.480 0.000 1.386) 2.027 5.034 ( 0.840 0.000 -1.298) 1.546 5.080 ( 1.391 0.000 2.034) 2.464 5.107 ( 0.145 0.000 0.127) 0.193 5.113 ( -0.406 0.000 -0.249) 0.477 5.142 ( -0.830 0.000 -2.170) 2.324 5.262 ( -2.170 0.000 -0.070) 2.171 5.263 ( -1.916 0.000 -0.296) 1.939 5.558 ( 0.202 0.000 0.586) 0.619 5.567 ( -0.198 0.000 -0.380) 0.428 5.704 ( 1.570 0.000 0.240) 1.589 5.720 ( 1.016 0.000 -1.604) 1.899 ======================= Grid point 73 (28/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.514 ( -0.020 0.000 2.046) 2.046 0.514 ( 0.020 0.000 2.046) 2.046 0.619 ( -0.449 0.000 -1.011) 1.106 0.619 ( 0.449 0.000 -1.011) 1.106 0.684 ( -0.669 0.000 -0.958) 1.168 0.684 ( 0.669 0.000 -0.958) 1.168 0.771 ( -0.096 0.000 -1.935) 1.937 0.771 ( 0.096 0.000 -1.935) 1.937 0.838 ( -0.369 0.000 2.002) 2.036 0.838 ( 0.369 0.000 2.002) 2.036 0.888 ( -0.228 0.000 -0.594) 0.636 0.888 ( 0.228 0.000 -0.594) 0.636 0.917 ( -1.155 0.000 0.731) 1.367 0.917 ( 1.155 0.000 0.731) 1.367 0.972 ( -1.085 0.000 -1.436) 1.800 0.972 ( 1.085 0.000 -1.436) 1.800 1.001 ( -0.036 0.000 -1.022) 1.023 1.001 ( 0.036 0.000 -1.022) 1.023 1.035 ( -0.015 0.000 0.452) 0.452 1.035 ( 0.015 0.000 0.452) 0.452 1.110 ( -0.011 0.000 2.035) 2.035 1.110 ( 0.011 0.000 2.035) 2.035 1.164 ( -1.487 0.000 -1.648) 2.219 1.164 ( 1.487 0.000 -1.648) 2.219 1.235 ( -0.507 0.000 -0.030) 0.508 1.235 ( 0.507 0.000 -0.030) 0.508 1.281 ( -0.029 0.000 -1.277) 1.277 1.281 ( 0.029 0.000 -1.277) 1.277 1.329 ( -0.568 0.000 0.717) 0.914 1.329 ( 0.568 0.000 0.717) 0.914 1.416 ( -0.005 0.000 0.712) 0.712 1.416 ( 0.005 0.000 0.712) 0.712 1.478 ( -1.381 0.000 0.508) 1.472 1.478 ( 1.381 0.000 0.508) 1.472 1.541 ( -1.712 0.000 1.291) 2.144 1.541 ( 1.712 0.000 1.291) 2.144 1.552 ( -3.491 0.000 -0.250) 3.500 1.552 ( 3.491 0.000 -0.250) 3.500 1.588 ( -0.032 0.000 0.233) 0.236 1.588 ( 0.032 0.000 0.233) 0.236 1.636 ( -0.145 0.000 -0.496) 0.517 1.636 ( 0.145 0.000 -0.496) 0.517 1.730 ( -0.039 0.000 0.061) 0.072 1.730 ( 0.039 0.000 0.061) 0.072 1.803 ( -0.105 0.000 -0.172) 0.201 1.803 ( 0.105 0.000 -0.172) 0.201 1.850 ( -0.165 0.000 0.898) 0.913 1.850 ( 0.165 0.000 0.898) 0.913 1.877 ( -1.584 0.000 -0.114) 1.588 1.877 ( 1.584 0.000 -0.114) 1.588 1.969 ( -0.171 0.000 1.332) 1.343 1.969 ( 0.171 0.000 1.332) 1.343 2.017 ( -0.189 0.000 2.920) 2.926 2.017 ( 0.189 0.000 2.920) 2.926 2.107 ( -0.281 0.000 -4.569) 4.578 2.107 ( 0.281 0.000 -4.569) 4.578 3.860 ( -0.005 0.000 0.119) 0.119 3.860 ( 0.005 0.000 0.119) 0.119 3.864 ( -0.038 0.000 -0.034) 0.051 3.864 ( 0.038 0.000 -0.034) 0.051 5.032 ( -0.452 0.000 0.651) 0.792 5.032 ( 0.452 0.000 0.651) 0.792 5.097 ( -0.138 0.000 1.251) 1.259 5.097 ( 0.138 0.000 1.251) 1.259 5.123 ( -0.887 0.000 -2.083) 2.264 5.123 ( 0.887 0.000 -2.083) 2.264 5.242 ( -0.005 0.000 -0.123) 0.124 5.242 ( 0.005 0.000 -0.123) 0.124 5.563 ( -0.023 0.000 0.061) 0.065 5.563 ( 0.023 0.000 0.061) 0.065 5.725 ( -0.072 0.000 -0.541) 0.546 5.725 ( 0.072 0.000 -0.541) 0.546 ======================= Grid point 77 (29/36) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 0.000 2.388 7.146) 7.534 0.385 ( 0.000 4.187 6.575) 7.795 0.460 ( 0.000 0.853 -4.907) 4.980 0.491 ( 0.000 0.135 -1.037) 1.046 0.530 ( 0.000 0.878 -3.384) 3.496 0.580 ( 0.000 -1.646 -5.591) 5.828 0.734 ( 0.000 6.733 9.000) 11.240 0.769 ( 0.000 -4.597 2.803) 5.384 0.778 ( 0.000 -4.635 2.057) 5.071 0.827 ( 0.000 -1.693 -2.403) 2.940 0.865 ( 0.000 0.312 2.182) 2.204 0.875 ( 0.000 -0.896 -0.398) 0.980 0.892 ( 0.000 -1.078 0.149) 1.088 0.911 ( 0.000 0.445 1.032) 1.124 0.939 ( 0.000 -1.882 0.204) 1.893 0.958 ( 0.000 -0.683 -4.403) 4.455 1.030 ( 0.000 -4.553 -0.498) 4.580 1.042 ( 0.000 -1.005 -0.947) 1.381 1.057 ( 0.000 0.782 1.373) 1.580 1.081 ( 0.000 0.314 0.281) 0.421 1.100 ( 0.000 -1.849 1.653) 2.481 1.150 ( 0.000 -0.628 0.504) 0.805 1.183 ( 0.000 -0.099 -1.006) 1.011 1.186 ( 0.000 1.234 -2.014) 2.362 1.203 ( 0.000 -1.444 -0.009) 1.444 1.210 ( 0.000 -0.894 -1.056) 1.383 1.262 ( 0.000 2.345 -1.818) 2.967 1.263 ( 0.000 -0.031 0.587) 0.588 1.270 ( 0.000 0.793 -1.234) 1.467 1.289 ( 0.000 -0.413 -1.911) 1.955 1.295 ( 0.000 1.088 3.856) 4.007 1.367 ( 0.000 1.700 -3.383) 3.786 1.425 ( 0.000 -0.764 1.131) 1.365 1.431 ( 0.000 2.829 1.005) 3.002 1.462 ( 0.000 0.622 -1.369) 1.503 1.466 ( 0.000 0.710 -0.727) 1.016 1.519 ( 0.000 -0.124 2.393) 2.396 1.564 ( 0.000 -0.781 -2.325) 2.453 1.593 ( 0.000 -2.184 2.251) 3.137 1.629 ( 0.000 -1.177 -1.653) 2.029 1.655 ( 0.000 -0.164 0.202) 0.260 1.664 ( 0.000 -1.626 -0.541) 1.713 1.712 ( 0.000 -2.192 2.941) 3.668 1.764 ( 0.000 -2.227 -2.636) 3.451 1.825 ( 0.000 3.323 2.885) 4.401 1.862 ( 0.000 1.176 0.875) 1.466 1.873 ( 0.000 0.565 -1.083) 1.221 1.883 ( 0.000 0.089 -0.931) 0.936 1.894 ( 0.000 1.327 0.667) 1.485 1.897 ( 0.000 0.899 0.555) 1.056 1.965 ( 0.000 2.958 -1.651) 3.387 1.968 ( 0.000 1.695 -1.566) 2.307 2.050 ( 0.000 2.555 2.440) 3.533 2.090 ( 0.000 0.129 -1.794) 1.799 2.168 ( 0.000 -0.991 2.515) 2.704 2.211 ( 0.000 -1.185 -2.099) 2.410 3.874 ( 0.000 0.184 0.665) 0.690 3.885 ( 0.000 0.082 -0.452) 0.459 3.892 ( 0.000 -0.101 0.379) 0.392 3.899 ( 0.000 -0.423 -0.385) 0.572 4.979 ( 0.000 1.119 0.671) 1.304 4.998 ( 0.000 0.124 -1.309) 1.315 5.018 ( 0.000 -0.062 1.515) 1.516 5.045 ( 0.000 -0.522 -1.379) 1.474 5.159 ( 0.000 1.308 0.681) 1.475 5.173 ( 0.000 0.790 -0.764) 1.099 5.321 ( 0.000 -4.222 1.106) 4.364 5.324 ( 0.000 -2.977 0.482) 3.015 5.556 ( 0.000 0.767 1.297) 1.507 5.586 ( 0.000 0.701 -1.994) 2.113 5.654 ( 0.000 0.735 -0.193) 0.760 5.655 ( 0.000 0.848 -0.398) 0.937 ======================= Grid point 78 (30/36) ======================= q-point: ( 0.17 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( 3.457 1.129 5.430) 6.536 0.458 ( 4.347 2.333 4.952) 6.990 0.485 ( 3.059 0.196 -3.755) 4.847 0.539 ( 3.413 -1.135 2.194) 4.213 0.570 ( 4.400 1.250 -5.429) 7.099 0.618 ( 3.349 -0.529 -5.037) 6.072 0.745 ( -0.651 -4.934 0.912) 5.059 0.752 ( 1.429 2.849 5.850) 6.662 0.816 ( 0.437 -3.700 2.168) 4.311 0.829 ( -0.339 -1.102 1.309) 1.744 0.869 ( -1.344 -0.757 0.242) 1.561 0.874 ( 1.634 -2.048 -1.089) 2.837 0.894 ( 2.182 2.855 -0.344) 3.610 0.922 ( 0.116 -1.623 -0.262) 1.648 0.928 ( 0.678 -0.474 0.499) 0.966 0.978 ( -2.154 -1.853 0.915) 2.985 0.981 ( 1.154 0.573 -2.175) 2.527 1.031 ( -1.452 0.672 -0.564) 1.697 1.047 ( -3.187 0.639 -1.784) 3.708 1.061 ( -1.432 -0.857 0.264) 1.690 1.107 ( 1.791 -2.054 -0.228) 2.735 1.145 ( -2.473 -0.774 1.027) 2.787 1.159 ( -2.110 0.083 -0.291) 2.132 1.168 ( 2.133 -0.375 2.122) 3.032 1.211 ( 2.062 -0.922 -1.617) 2.778 1.236 ( -0.839 0.964 -1.817) 2.221 1.248 ( 0.014 0.562 2.106) 2.180 1.270 ( 0.380 0.747 -0.054) 0.840 1.286 ( 1.325 1.276 -0.924) 2.059 1.291 ( 2.300 -0.360 -1.058) 2.557 1.344 ( 2.369 1.831 -1.859) 3.524 1.402 ( 1.990 1.199 0.600) 2.400 1.419 ( -0.399 0.093 0.214) 0.462 1.426 ( 0.191 2.246 -0.352) 2.281 1.448 ( 1.503 2.088 0.344) 2.596 1.504 ( 2.319 1.899 -0.235) 3.006 1.534 ( 1.749 -1.382 1.419) 2.643 1.557 ( -0.065 -1.282 -0.935) 1.588 1.633 ( -1.304 -1.465 0.431) 2.008 1.651 ( -1.502 -1.361 0.062) 2.028 1.657 ( 2.807 -1.319 -0.259) 3.112 1.683 ( 3.103 -3.358 0.024) 4.572 1.688 ( -1.233 -2.523 0.174) 2.814 1.771 ( -2.186 -1.980 0.426) 2.981 1.824 ( -0.958 1.541 2.250) 2.890 1.845 ( -0.441 3.167 0.030) 3.197 1.866 ( -1.188 0.721 -0.667) 1.541 1.882 ( 1.049 -0.097 0.547) 1.187 1.890 ( 0.907 -0.764 -0.105) 1.191 1.916 ( -0.402 2.235 0.467) 2.319 1.960 ( 1.608 0.644 -2.164) 2.772 1.973 ( -0.094 0.998 -0.659) 1.200 2.042 ( -0.789 2.535 1.574) 3.087 2.069 ( -2.043 0.435 -1.075) 2.350 2.131 ( -3.105 -0.960 1.248) 3.481 2.173 ( -3.500 -0.622 -2.244) 4.204 3.868 ( -0.634 -0.030 0.495) 0.805 3.877 ( -1.134 -0.436 -0.129) 1.222 3.883 ( -0.247 0.204 -0.198) 0.376 3.897 ( -0.358 0.153 0.009) 0.390 4.988 ( 0.949 0.911 0.614) 1.452 5.014 ( 1.340 0.326 -1.068) 1.744 5.042 ( 2.100 -0.004 1.617) 2.651 5.073 ( 2.075 -0.639 -1.640) 2.721 5.148 ( -1.052 1.304 0.667) 1.803 5.164 ( -0.891 0.648 -0.893) 1.418 5.281 ( -2.879 -2.770 0.598) 4.040 5.307 ( -1.796 -2.060 0.466) 2.772 5.555 ( -0.071 0.512 0.514) 0.729 5.599 ( 0.570 1.780 -0.893) 2.071 5.640 ( 0.611 -1.266 -0.398) 1.461 5.697 ( 1.948 0.216 -0.716) 2.087 ======================= Grid point 79 (31/36) ======================= q-point: ( 0.33 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 1.967 0.026 1.786) 2.657 0.534 ( 3.248 1.071 1.356) 3.679 0.557 ( 3.224 -0.758 -1.614) 3.684 0.608 ( 3.066 1.201 2.843) 4.351 0.663 ( 4.035 1.243 -1.084) 4.360 0.686 ( 2.230 0.256 -3.191) 3.901 0.737 ( 0.211 -4.311 -1.444) 4.551 0.763 ( -0.569 -2.484 0.938) 2.715 0.797 ( -2.315 -1.353 0.954) 2.846 0.809 ( -0.274 -0.418 -0.383) 0.630 0.855 ( 0.103 -3.821 -0.350) 3.838 0.880 ( -0.152 -2.547 -0.450) 2.591 0.900 ( -1.712 -2.889 0.771) 3.445 0.929 ( 0.247 -0.836 -0.447) 0.980 0.934 ( -1.082 -0.677 0.346) 1.323 0.974 ( -1.012 -2.436 -0.816) 2.761 1.003 ( -1.479 1.114 -0.722) 1.987 1.020 ( -0.484 0.332 -1.371) 1.491 1.048 ( 5.905 3.065 1.380) 6.794 1.080 ( -2.002 1.755 0.060) 2.663 1.091 ( 3.266 2.908 -0.489) 4.400 1.100 ( -1.517 0.455 -0.741) 1.749 1.151 ( 3.073 1.769 -0.055) 3.547 1.183 ( -1.106 1.294 -0.972) 1.960 1.209 ( -0.159 0.793 2.606) 2.729 1.260 ( 1.196 0.686 -0.576) 1.494 1.272 ( 1.041 -0.254 0.360) 1.130 1.316 ( 1.287 -1.132 -1.401) 2.214 1.321 ( 3.424 0.889 0.202) 3.544 1.338 ( 3.491 0.315 -1.176) 3.698 1.378 ( -0.071 2.219 1.974) 2.971 1.404 ( 1.264 1.110 -0.518) 1.760 1.442 ( 2.525 0.951 0.539) 2.752 1.465 ( 1.628 1.414 1.232) 2.483 1.495 ( 1.436 1.763 -1.093) 2.523 1.538 ( 1.559 2.265 0.840) 2.875 1.576 ( -1.139 -3.654 -0.059) 3.828 1.577 ( -1.221 -0.307 0.813) 1.498 1.586 ( 2.279 -0.023 0.124) 2.282 1.604 ( -0.869 -1.295 -0.000) 1.559 1.618 ( -3.607 -0.608 -0.204) 3.664 1.673 ( -4.983 -1.852 0.401) 5.331 1.730 ( 1.653 -1.280 0.646) 2.188 1.752 ( 2.323 -2.227 -0.357) 3.238 1.787 ( -3.075 1.738 0.775) 3.616 1.830 ( -1.221 1.460 -0.218) 1.916 1.839 ( 0.330 1.426 -0.309) 1.496 1.888 ( -1.512 1.834 0.820) 2.514 1.900 ( -0.368 -0.530 0.728) 0.973 1.919 ( 1.080 -2.589 0.507) 2.850 1.955 ( -0.884 -0.380 1.636) 1.897 1.966 ( -3.551 -0.977 0.024) 3.683 2.028 ( -0.716 1.411 1.943) 2.506 2.037 ( -1.016 0.583 1.292) 1.744 2.083 ( -0.958 -0.797 -2.427) 2.728 2.106 ( -1.350 -0.778 -4.730) 4.980 3.854 ( -0.585 -0.425 0.065) 0.726 3.855 ( -0.879 -0.613 -0.116) 1.078 3.877 ( -0.287 0.553 0.049) 0.625 3.887 ( -0.522 0.571 0.148) 0.787 5.012 ( 1.218 0.684 0.387) 1.449 5.042 ( 1.154 0.669 -0.303) 1.368 5.083 ( 1.491 0.163 1.163) 1.897 5.101 ( 0.445 -0.623 -0.530) 0.932 5.130 ( -0.259 1.417 0.103) 1.444 5.142 ( -1.078 0.406 -1.204) 1.667 5.225 ( -2.352 -2.061 0.032) 3.127 5.274 ( -1.154 -0.423 0.244) 1.253 5.555 ( 0.086 0.474 -0.119) 0.496 5.601 ( -0.041 2.599 -0.029) 2.599 5.666 ( 1.356 -2.788 -0.717) 3.182 5.725 ( 0.838 -0.478 -0.537) 1.104 ======================= Grid point 80 (32/36) ======================= q-point: (-0.50 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.464 ( 0.000 0.084 0.435) 0.443 0.570 ( 0.000 0.717 1.124) 1.334 0.599 ( 0.000 -1.302 -1.780) 2.206 0.636 ( 0.000 1.073 0.333) 1.124 0.691 ( 0.000 0.546 -1.273) 1.386 0.700 ( -0.000 2.335 1.362) 2.704 0.750 ( 0.000 -1.025 -1.209) 1.585 0.752 ( -0.000 -3.033 0.736) 3.121 0.795 ( 0.000 0.177 -2.850) 2.855 0.825 ( -0.000 -3.690 0.257) 3.699 0.843 ( 0.000 -5.185 -0.166) 5.187 0.868 ( 0.000 -3.054 3.439) 4.599 0.888 ( 0.000 -2.061 -0.627) 2.155 0.907 ( 0.000 -1.264 0.524) 1.368 0.941 ( -0.000 -1.626 -2.320) 2.833 0.955 ( 0.000 -2.900 2.217) 3.651 0.964 ( 0.000 0.495 -3.830) 3.861 1.013 ( 0.000 -1.118 -3.383) 3.563 1.054 ( -0.000 2.488 -0.588) 2.557 1.081 ( 0.000 1.796 0.307) 1.823 1.109 ( 0.000 3.041 0.695) 3.119 1.135 ( 0.000 0.863 -1.919) 2.104 1.180 ( 0.000 3.552 2.295) 4.229 1.224 ( -0.000 1.827 2.384) 3.003 1.241 ( 0.000 1.494 0.046) 1.494 1.280 ( -0.000 3.033 -0.134) 3.036 1.293 ( 0.000 -0.010 -0.066) 0.067 1.295 ( -0.000 2.061 0.351) 2.090 1.310 ( 0.000 1.110 -3.292) 3.474 1.376 ( 0.000 2.970 0.781) 3.071 1.397 ( 0.000 0.333 1.389) 1.428 1.467 ( -0.000 1.270 1.082) 1.668 1.478 ( 0.000 0.265 -0.255) 0.367 1.479 ( 0.000 -0.179 0.838) 0.857 1.502 ( 0.000 -0.983 1.170) 1.528 1.511 ( 0.000 -1.434 -0.379) 1.483 1.543 ( -0.000 -2.839 0.385) 2.865 1.575 ( 0.000 0.230 0.353) 0.422 1.580 ( 0.000 -1.200 1.279) 1.754 1.602 ( -0.000 1.611 0.859) 1.825 1.608 ( 0.000 -1.422 -1.431) 2.018 1.642 ( 0.000 0.982 -0.254) 1.014 1.739 ( 0.000 1.081 -0.025) 1.081 1.741 ( 0.000 0.820 0.266) 0.862 1.790 ( -0.000 -3.481 0.439) 3.509 1.807 ( 0.000 1.710 -0.248) 1.728 1.862 ( 0.000 2.958 0.466) 2.995 1.878 ( -0.000 0.236 0.224) 0.325 1.879 ( 0.000 0.636 0.338) 0.720 1.888 ( 0.000 0.850 0.391) 0.936 1.932 ( 0.000 -2.405 0.030) 2.405 1.952 ( 0.000 -2.560 3.650) 4.458 2.009 ( 0.000 -0.376 1.927) 1.963 2.027 ( 0.000 0.647 0.398) 0.760 2.070 ( 0.000 -2.027 -4.252) 4.710 2.113 ( 0.000 -0.782 -2.871) 2.976 3.845 ( 0.000 -0.740 -0.089) 0.745 3.848 ( 0.000 -0.642 -0.189) 0.669 3.874 ( 0.000 0.769 0.212) 0.798 3.881 ( 0.000 0.765 0.212) 0.794 5.027 ( 0.000 0.405 -0.010) 0.405 5.053 ( 0.000 1.214 0.886) 1.503 5.091 ( 0.000 -0.092 1.259) 1.262 5.113 ( 0.000 -0.376 -1.297) 1.351 5.121 ( -0.000 -0.167 -1.967) 1.974 5.135 ( 0.000 2.413 0.769) 2.532 5.199 ( 0.000 -2.459 -0.082) 2.460 5.263 ( 0.000 0.101 0.282) 0.299 5.556 ( 0.000 0.536 -0.373) 0.653 5.601 ( 0.000 2.665 0.165) 2.670 5.681 ( 0.000 -2.977 -0.852) 3.096 5.733 ( 0.000 -0.646 -0.227) 0.685 ======================= Grid point 84 (33/36) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 4.546 5.074) 6.812 0.445 ( 0.000 1.200 2.623) 2.885 0.490 ( 0.000 1.039 -1.904) 2.169 0.503 ( 0.000 2.840 -0.560) 2.894 0.565 ( 0.000 0.506 -6.719) 6.738 0.578 ( 0.000 2.167 -5.614) 6.017 0.666 ( 0.000 -4.735 2.781) 5.491 0.673 ( 0.000 -5.087 1.871) 5.420 0.776 ( 0.000 -2.738 -2.040) 3.414 0.778 ( 0.000 -3.252 -2.209) 3.931 0.856 ( 0.000 1.541 4.389) 4.652 0.869 ( 0.000 -0.093 1.219) 1.222 0.897 ( 0.000 -0.700 2.993) 3.074 0.917 ( 0.000 1.756 0.909) 1.977 0.929 ( 0.000 -1.036 0.481) 1.142 0.973 ( 0.000 0.387 -1.431) 1.482 0.977 ( 0.000 3.020 4.044) 5.048 1.036 ( 0.000 0.134 0.416) 0.437 1.044 ( 0.000 -2.979 2.341) 3.789 1.070 ( 0.000 -1.532 0.901) 1.778 1.080 ( 0.000 0.042 -4.155) 4.155 1.101 ( 0.000 -2.151 -3.446) 4.062 1.184 ( 0.000 -0.281 0.252) 0.377 1.188 ( 0.000 -0.611 -0.416) 0.739 1.216 ( 0.000 1.512 0.374) 1.557 1.224 ( 0.000 0.770 -0.580) 0.964 1.271 ( 0.000 0.810 0.371) 0.891 1.280 ( 0.000 -0.008 -0.112) 0.112 1.287 ( 0.000 0.950 -0.912) 1.317 1.292 ( 0.000 0.742 -1.004) 1.248 1.339 ( 0.000 2.810 1.221) 3.064 1.371 ( 0.000 -0.703 -2.178) 2.288 1.427 ( 0.000 0.081 0.181) 0.198 1.437 ( 0.000 -1.381 -1.004) 1.708 1.471 ( 0.000 0.102 0.475) 0.486 1.476 ( 0.000 0.269 0.193) 0.331 1.512 ( 0.000 -0.687 0.927) 1.153 1.519 ( 0.000 -2.064 0.805) 2.215 1.587 ( 0.000 0.857 -0.026) 0.858 1.605 ( 0.000 -0.948 -1.648) 1.901 1.654 ( 0.000 0.537 0.746) 0.920 1.669 ( 0.000 0.796 -0.699) 1.059 1.682 ( 0.000 -0.499 1.692) 1.764 1.718 ( 0.000 -2.568 -1.763) 3.115 1.861 ( 0.000 0.813 0.919) 1.226 1.868 ( 0.000 -0.029 0.979) 0.979 1.887 ( 0.000 0.557 0.049) 0.560 1.889 ( 0.000 0.693 -1.411) 1.573 1.908 ( 0.000 0.100 0.594) 0.603 1.911 ( 0.000 0.059 -0.237) 0.244 2.007 ( 0.000 1.834 -0.879) 2.034 2.012 ( 0.000 1.494 -1.451) 2.083 2.091 ( 0.000 1.239 2.022) 2.371 2.095 ( 0.000 0.265 1.178) 1.208 2.155 ( 0.000 0.162 0.711) 0.729 2.180 ( 0.000 -1.959 -1.537) 2.490 3.880 ( 0.000 0.419 0.438) 0.606 3.887 ( 0.000 0.124 -0.301) 0.325 3.890 ( 0.000 -0.550 0.021) 0.550 3.890 ( 0.000 -0.141 0.006) 0.142 4.997 ( 0.000 0.603 -0.110) 0.613 5.001 ( 0.000 0.065 -0.450) 0.455 5.020 ( 0.000 0.425 0.400) 0.584 5.032 ( 0.000 -0.762 -0.887) 1.170 5.191 ( 0.000 1.726 0.111) 1.729 5.193 ( 0.000 1.188 -0.024) 1.188 5.256 ( 0.000 -2.219 1.524) 2.692 5.266 ( 0.000 -2.762 0.294) 2.778 5.572 ( 0.000 0.858 0.470) 0.978 5.586 ( 0.000 -0.524 -0.996) 1.126 5.665 ( 0.000 0.378 -0.314) 0.492 5.667 ( 0.000 0.249 -0.533) 0.588 ======================= Grid point 85 (34/36) ======================= q-point: ( 0.17 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 2.262 4.733 3.479) 6.295 0.488 ( 3.022 0.121 0.240) 3.034 0.499 ( 1.502 1.521 -1.456) 2.586 0.538 ( 3.127 0.756 1.714) 3.645 0.578 ( 3.074 -0.992 -4.528) 5.562 0.600 ( 1.503 -2.382 -2.980) 4.100 0.685 ( 2.173 0.088 -0.610) 2.258 0.729 ( 3.053 -4.058 1.635) 5.335 0.765 ( -1.143 -0.639 1.237) 1.802 0.778 ( -0.095 -2.528 0.109) 2.533 0.852 ( -0.593 0.366 -1.051) 1.262 0.868 ( -0.982 -0.741 -2.408) 2.704 0.900 ( -0.330 -0.828 1.276) 1.556 0.916 ( -1.311 -2.471 2.521) 3.765 0.926 ( -0.153 1.835 1.255) 2.229 0.966 ( 0.607 -0.114 0.120) 0.629 1.009 ( 1.687 1.316 2.645) 3.402 1.032 ( 0.730 1.310 -1.407) 2.056 1.045 ( -0.819 -0.123 0.236) 0.861 1.056 ( 1.315 1.631 -1.044) 2.341 1.106 ( 3.071 -1.108 1.231) 3.489 1.120 ( 3.083 -3.017 -0.717) 4.373 1.154 ( -3.075 1.622 -0.880) 3.586 1.172 ( -1.157 -0.439 -1.313) 1.804 1.209 ( 0.150 1.487 -0.700) 1.650 1.238 ( 0.677 -0.843 0.105) 1.086 1.256 ( -0.552 0.123 0.377) 0.680 1.262 ( -0.937 -0.643 0.274) 1.169 1.305 ( 1.150 0.894 -1.122) 1.838 1.310 ( 1.240 0.680 -0.804) 1.627 1.383 ( 2.927 1.897 -1.142) 3.670 1.405 ( 1.944 -0.245 0.047) 1.960 1.440 ( 0.926 1.920 0.618) 2.219 1.468 ( 2.340 1.812 0.493) 3.000 1.480 ( 2.433 -0.162 1.134) 2.689 1.491 ( 1.632 -1.998 1.085) 2.798 1.531 ( 2.116 0.485 -0.190) 2.179 1.539 ( -0.728 -0.546 -1.318) 1.602 1.607 ( 4.037 -1.449 0.969) 4.397 1.617 ( 1.999 -2.361 -0.090) 3.095 1.631 ( -1.967 0.259 0.608) 2.075 1.645 ( -2.769 -0.949 0.249) 2.938 1.675 ( -1.151 1.396 -0.401) 1.853 1.720 ( -1.795 -2.987 0.154) 3.488 1.856 ( -0.393 1.122 0.457) 1.273 1.866 ( -0.050 -0.254 0.370) 0.452 1.876 ( -0.876 0.593 -0.330) 1.108 1.885 ( -0.269 -0.090 -0.225) 0.361 1.888 ( -0.970 1.310 0.070) 1.631 1.923 ( -0.117 -1.465 0.598) 1.587 1.991 ( -0.933 1.827 -0.933) 2.254 1.999 ( -1.487 1.110 -0.472) 1.914 2.073 ( -1.445 0.651 0.780) 1.766 2.079 ( -1.454 0.176 1.315) 1.969 2.124 ( -2.683 0.821 -0.063) 2.806 2.152 ( -2.837 -1.591 -1.574) 3.613 3.867 ( -0.982 0.021 0.073) 0.985 3.870 ( -1.222 -0.266 -0.149) 1.259 3.889 ( 0.017 0.415 0.053) 0.419 3.896 ( 0.008 -0.237 0.159) 0.286 5.007 ( 1.026 0.935 -0.333) 1.428 5.018 ( 1.447 -0.134 -0.127) 1.458 5.045 ( 2.053 0.360 0.373) 2.117 5.057 ( 1.914 -0.894 -0.965) 2.323 5.177 ( -1.317 1.356 0.140) 1.895 5.181 ( -1.021 1.089 -0.186) 1.505 5.239 ( -1.492 -1.166 1.048) 2.164 5.259 ( -0.627 -2.611 0.686) 2.772 5.571 ( 0.049 1.146 -0.098) 1.151 5.595 ( 0.818 -1.326 -0.810) 1.756 5.655 ( -0.209 1.920 -0.283) 1.952 5.686 ( 0.941 -1.250 -0.371) 1.608 ======================= Grid point 86 (35/36) ======================= q-point: ( 0.33 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 2.590 5.256 -0.002) 5.860 0.536 ( 1.928 0.090 -0.794) 2.087 0.542 ( 2.246 -0.520 -1.358) 2.676 0.626 ( 4.650 -3.922 0.210) 6.087 0.647 ( 2.810 -0.532 1.516) 3.237 0.670 ( 4.469 -1.070 -0.095) 4.596 0.702 ( 0.114 0.767 -2.226) 2.357 0.727 ( -1.676 -1.565 0.059) 2.294 0.768 ( 0.198 -0.853 2.890) 3.020 0.780 ( -0.137 -1.331 2.054) 2.451 0.831 ( -0.888 0.703 -2.970) 3.179 0.847 ( -1.573 -0.815 -1.051) 2.059 0.868 ( -1.221 0.158 -0.991) 1.581 0.904 ( -1.402 -2.609 1.114) 3.164 0.921 ( -0.052 -0.374 -1.675) 1.717 0.928 ( -2.378 -1.335 -1.717) 3.223 0.996 ( -2.199 -0.544 -1.159) 2.545 1.002 ( -1.210 -1.194 -1.570) 2.314 1.092 ( -0.775 0.839 -0.521) 1.255 1.101 ( -1.564 0.058 -1.065) 1.894 1.146 ( 4.108 3.161 1.092) 5.297 1.159 ( 5.413 3.754 1.331) 6.721 1.187 ( 0.170 0.227 0.537) 0.608 1.206 ( 1.484 1.970 -0.364) 2.493 1.214 ( 3.495 -0.222 2.553) 4.334 1.260 ( 3.902 -0.918 0.044) 4.009 1.282 ( 2.065 -0.166 -1.860) 2.785 1.292 ( 4.616 0.183 -1.285) 4.795 1.318 ( 0.773 -0.308 -0.025) 0.832 1.335 ( 2.107 -0.808 -0.248) 2.270 1.425 ( -0.382 2.156 0.804) 2.332 1.443 ( 1.871 2.164 0.633) 2.930 1.457 ( 0.745 0.045 1.566) 1.735 1.481 ( -0.233 -0.815 1.335) 1.581 1.528 ( 0.425 1.193 -0.240) 1.289 1.541 ( 0.268 1.649 -0.517) 1.749 1.557 ( 2.465 -0.841 0.498) 2.652 1.571 ( -1.952 0.242 0.477) 2.024 1.574 ( -1.675 -0.884 0.088) 1.896 1.595 ( 2.669 -1.156 0.009) 2.909 1.613 ( -4.401 0.430 -0.024) 4.422 1.641 ( -2.659 -0.722 0.469) 2.795 1.684 ( 2.480 -2.277 0.606) 3.421 1.706 ( 4.090 -2.122 0.608) 4.647 1.834 ( -2.429 2.730 0.395) 3.675 1.852 ( -0.186 0.454 0.138) 0.510 1.862 ( -0.783 1.059 -0.401) 1.377 1.879 ( -0.024 -0.985 0.556) 1.131 1.882 ( 0.002 -0.789 -0.025) 0.789 1.902 ( -1.808 -1.742 1.199) 2.783 1.957 ( -2.704 0.448 1.311) 3.038 1.958 ( -3.246 0.121 0.141) 3.251 2.046 ( -1.334 0.564 0.577) 1.559 2.050 ( -1.120 0.718 -0.634) 1.474 2.072 ( -2.299 -0.097 -0.998) 2.509 2.088 ( -1.844 -1.157 -2.390) 3.233 3.846 ( -0.942 -0.175 -0.252) 0.990 3.848 ( -0.838 -0.267 -0.147) 0.892 3.888 ( -0.125 0.489 0.235) 0.557 3.893 ( -0.244 0.007 0.273) 0.367 5.032 ( 1.237 1.331 -0.429) 1.867 5.050 ( 1.587 -0.177 -0.023) 1.597 5.081 ( 1.089 -0.173 0.012) 1.102 5.087 ( 0.833 -0.671 -0.517) 1.188 5.146 ( -1.456 0.920 -0.080) 1.724 5.162 ( -0.643 0.018 -0.173) 0.666 5.207 ( -1.399 1.091 0.934) 2.005 5.247 ( -0.406 -2.236 0.792) 2.406 5.576 ( 0.327 1.635 -0.655) 1.791 5.614 ( 0.908 -2.429 -0.928) 2.754 5.654 ( 0.055 2.738 -0.025) 2.738 5.700 ( 0.455 -2.018 -0.156) 2.075 ======================= Grid point 87 (36/36) ======================= q-point: (-0.50 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.532 ( 0.000 6.515 -0.753) 6.558 0.561 ( 0.000 -0.540 -0.808) 0.972 0.570 ( 0.000 -1.418 -1.468) 2.041 0.655 ( -0.000 -1.517 0.342) 1.555 0.683 ( 0.000 -3.211 0.343) 3.229 0.698 ( 0.000 -1.523 -0.712) 1.682 0.721 ( 0.000 0.199 1.103) 1.121 0.752 ( 0.000 -2.316 0.417) 2.353 0.765 ( -0.000 3.150 2.757) 4.186 0.777 ( -0.000 0.044 -0.736) 0.738 0.804 ( 0.000 -2.720 0.766) 2.826 0.814 ( 0.000 -0.440 -1.788) 1.841 0.867 ( 0.000 0.079 -0.394) 0.401 0.878 ( -0.000 -0.236 -1.373) 1.393 0.897 ( 0.000 -2.834 -0.016) 2.834 0.912 ( -0.000 -2.149 -3.097) 3.769 0.975 ( 0.000 0.574 -2.715) 2.775 0.990 ( 0.000 -1.062 -3.414) 3.575 1.088 ( 0.000 1.134 -0.485) 1.233 1.097 ( 0.000 0.096 -0.499) 0.508 1.153 ( 0.000 1.338 0.077) 1.340 1.162 ( 0.000 0.587 -0.167) 0.610 1.229 ( 0.000 1.442 3.759) 4.026 1.240 ( 0.000 0.148 3.971) 3.974 1.289 ( 0.000 1.290 -2.001) 2.381 1.307 ( -0.000 5.122 0.340) 5.133 1.313 ( 0.000 -0.806 -3.144) 3.245 1.345 ( 0.000 2.752 0.711) 2.842 1.372 ( -0.000 4.602 -0.223) 4.607 1.401 ( -0.000 -1.387 1.489) 2.035 1.413 ( 0.000 1.269 0.975) 1.600 1.428 ( 0.000 -3.554 -0.898) 3.665 1.445 ( -0.000 -2.552 0.667) 2.638 1.464 ( -0.000 -3.928 -0.630) 3.978 1.495 ( 0.000 2.234 0.365) 2.264 1.531 ( 0.000 1.462 1.741) 2.273 1.543 ( 0.000 2.428 0.822) 2.563 1.549 ( 0.000 -1.317 -0.223) 1.336 1.572 ( 0.000 -0.846 1.433) 1.664 1.587 ( 0.000 -2.024 0.736) 2.154 1.605 ( 0.000 2.172 -0.844) 2.330 1.688 ( 0.000 -5.418 0.209) 5.422 1.705 ( 0.000 4.041 0.706) 4.103 1.750 ( 0.000 -0.434 0.748) 0.864 1.803 ( 0.000 3.660 0.037) 3.660 1.840 ( 0.000 1.747 0.303) 1.773 1.865 ( -0.000 -1.881 0.730) 2.018 1.883 ( 0.000 -2.148 0.522) 2.211 1.885 ( 0.000 -0.182 0.380) 0.421 1.891 ( -0.000 0.243 0.251) 0.349 1.896 ( 0.000 -1.378 -0.265) 1.404 1.899 ( -0.000 -1.230 1.928) 2.287 2.030 ( 0.000 2.694 -0.153) 2.698 2.036 ( 0.000 0.345 -0.667) 0.751 2.045 ( 0.000 -0.700 -2.139) 2.251 2.082 ( 0.000 -2.413 -1.180) 2.686 3.836 ( 0.000 -0.166 -0.271) 0.318 3.839 ( 0.000 -0.374 -0.263) 0.457 3.886 ( 0.000 0.490 0.317) 0.583 3.890 ( 0.000 0.150 0.327) 0.359 5.046 ( 0.000 1.546 -0.481) 1.619 5.076 ( 0.000 1.250 0.306) 1.287 5.077 ( -0.000 -1.459 -0.330) 1.496 5.098 ( 0.000 -1.048 -0.641) 1.229 5.129 ( 0.000 1.096 -0.253) 1.125 5.158 ( 0.000 -1.913 0.103) 1.916 5.191 ( -0.000 3.207 1.015) 3.364 5.244 ( 0.000 -2.105 0.814) 2.257 5.580 ( 0.000 1.883 -0.874) 2.076 5.624 ( 0.000 -2.827 -1.031) 3.009 5.655 ( 0.000 2.948 0.114) 2.950 5.705 ( 0.000 -2.210 -0.002) 2.210 =================== 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 3/10800 10.0 3.515 3.364 2.999 0.000 0.000 0.000 3/10800 20.0 1.076 1.076 0.911 0.000 0.000 0.000 3/10800 30.0 0.656 0.653 0.540 0.000 0.000 0.000 3/10800 40.0 0.483 0.481 0.391 0.000 0.000 0.000 3/10800 50.0 0.388 0.389 0.310 0.000 0.000 0.000 3/10800 60.0 0.326 0.330 0.259 0.000 0.000 0.000 3/10800 70.0 0.282 0.289 0.223 0.000 0.000 0.000 3/10800 80.0 0.249 0.258 0.196 0.000 0.000 0.000 3/10800 90.0 0.224 0.233 0.175 0.000 0.000 0.000 3/10800 100.0 0.203 0.213 0.159 0.000 0.000 0.000 3/10800 110.0 0.185 0.196 0.145 0.000 0.000 0.000 3/10800 120.0 0.171 0.181 0.133 0.000 0.000 0.000 3/10800 130.0 0.158 0.169 0.123 0.000 0.000 0.000 3/10800 140.0 0.148 0.158 0.115 0.000 0.000 0.000 3/10800 150.0 0.138 0.148 0.107 0.000 0.000 0.000 3/10800 160.0 0.130 0.140 0.101 0.000 0.000 0.000 3/10800 170.0 0.123 0.132 0.095 0.000 0.000 0.000 3/10800 180.0 0.116 0.125 0.090 0.000 0.000 0.000 3/10800 190.0 0.110 0.119 0.085 0.000 0.000 0.000 3/10800 200.0 0.105 0.113 0.081 0.000 0.000 0.000 3/10800 210.0 0.100 0.108 0.077 0.000 0.000 0.000 3/10800 220.0 0.095 0.103 0.074 0.000 0.000 0.000 3/10800 230.0 0.091 0.099 0.071 0.000 0.000 0.000 3/10800 240.0 0.088 0.095 0.068 0.000 0.000 0.000 3/10800 250.0 0.084 0.092 0.065 0.000 0.000 0.000 3/10800 260.0 0.081 0.088 0.063 0.000 0.000 0.000 3/10800 270.0 0.078 0.085 0.061 0.000 0.000 0.000 3/10800 280.0 0.075 0.082 0.058 0.000 0.000 0.000 3/10800 290.0 0.073 0.079 0.056 0.000 0.000 0.000 3/10800 300.0 0.070 0.077 0.055 0.000 0.000 0.000 3/10800 310.0 0.068 0.074 0.053 0.000 0.000 0.000 3/10800 320.0 0.066 0.072 0.051 0.000 0.000 0.000 3/10800 330.0 0.064 0.070 0.050 0.000 0.000 0.000 3/10800 340.0 0.062 0.068 0.048 0.000 0.000 0.000 3/10800 350.0 0.060 0.066 0.047 0.000 0.000 0.000 3/10800 360.0 0.059 0.064 0.046 0.000 0.000 0.000 3/10800 370.0 0.057 0.063 0.044 0.000 0.000 0.000 3/10800 380.0 0.056 0.061 0.043 0.000 0.000 0.000 3/10800 390.0 0.054 0.059 0.042 0.000 0.000 0.000 3/10800 400.0 0.053 0.058 0.041 0.000 0.000 0.000 3/10800 410.0 0.052 0.057 0.040 0.000 0.000 0.000 3/10800 420.0 0.050 0.055 0.039 0.000 0.000 0.000 3/10800 430.0 0.049 0.054 0.038 0.000 0.000 0.000 3/10800 440.0 0.048 0.053 0.037 0.000 0.000 0.000 3/10800 450.0 0.047 0.052 0.036 0.000 0.000 0.000 3/10800 460.0 0.046 0.050 0.036 0.000 0.000 0.000 3/10800 470.0 0.045 0.049 0.035 0.000 0.000 0.000 3/10800 480.0 0.044 0.048 0.034 0.000 0.000 0.000 3/10800 490.0 0.043 0.047 0.034 0.000 0.000 0.000 3/10800 500.0 0.042 0.046 0.033 0.000 0.000 0.000 3/10800 510.0 0.042 0.046 0.032 0.000 0.000 0.000 3/10800 520.0 0.041 0.045 0.032 0.000 0.000 0.000 3/10800 530.0 0.040 0.044 0.031 0.000 0.000 0.000 3/10800 540.0 0.039 0.043 0.030 0.000 0.000 0.000 3/10800 550.0 0.039 0.042 0.030 0.000 0.000 0.000 3/10800 560.0 0.038 0.042 0.029 0.000 0.000 0.000 3/10800 570.0 0.037 0.041 0.029 0.000 0.000 0.000 3/10800 580.0 0.037 0.040 0.028 0.000 0.000 0.000 3/10800 590.0 0.036 0.039 0.028 0.000 0.000 0.000 3/10800 600.0 0.035 0.039 0.027 0.000 0.000 0.000 3/10800 610.0 0.035 0.038 0.027 0.000 0.000 0.000 3/10800 620.0 0.034 0.038 0.027 0.000 0.000 0.000 3/10800 630.0 0.034 0.037 0.026 0.000 0.000 0.000 3/10800 640.0 0.033 0.036 0.026 0.000 0.000 0.000 3/10800 650.0 0.033 0.036 0.025 0.000 0.000 0.000 3/10800 660.0 0.032 0.035 0.025 0.000 0.000 0.000 3/10800 670.0 0.032 0.035 0.025 0.000 0.000 0.000 3/10800 680.0 0.031 0.034 0.024 0.000 0.000 0.000 3/10800 690.0 0.031 0.034 0.024 0.000 0.000 0.000 3/10800 700.0 0.030 0.033 0.023 0.000 0.000 0.000 3/10800 710.0 0.030 0.033 0.023 0.000 0.000 0.000 3/10800 720.0 0.029 0.032 0.023 0.000 0.000 0.000 3/10800 730.0 0.029 0.032 0.023 0.000 0.000 0.000 3/10800 740.0 0.029 0.031 0.022 0.000 0.000 0.000 3/10800 750.0 0.028 0.031 0.022 0.000 0.000 0.000 3/10800 760.0 0.028 0.031 0.022 0.000 0.000 0.000 3/10800 770.0 0.028 0.030 0.021 0.000 0.000 0.000 3/10800 780.0 0.027 0.030 0.021 0.000 0.000 0.000 3/10800 790.0 0.027 0.030 0.021 0.000 0.000 0.000 3/10800 800.0 0.027 0.029 0.021 0.000 0.000 0.000 3/10800 810.0 0.026 0.029 0.020 0.000 0.000 0.000 3/10800 820.0 0.026 0.028 0.020 0.000 0.000 0.000 3/10800 830.0 0.026 0.028 0.020 0.000 0.000 0.000 3/10800 840.0 0.025 0.028 0.020 0.000 0.000 0.000 3/10800 850.0 0.025 0.027 0.019 0.000 0.000 0.000 3/10800 860.0 0.025 0.027 0.019 0.000 0.000 0.000 3/10800 870.0 0.024 0.027 0.019 0.000 0.000 0.000 3/10800 880.0 0.024 0.027 0.019 0.000 0.000 0.000 3/10800 890.0 0.024 0.026 0.018 0.000 0.000 0.000 3/10800 900.0 0.024 0.026 0.018 0.000 0.000 0.000 3/10800 910.0 0.023 0.026 0.018 0.000 0.000 0.000 3/10800 920.0 0.023 0.025 0.018 0.000 0.000 0.000 3/10800 930.0 0.023 0.025 0.018 0.000 0.000 0.000 3/10800 940.0 0.023 0.025 0.018 0.000 0.000 0.000 3/10800 950.0 0.022 0.025 0.017 0.000 0.000 0.000 3/10800 960.0 0.022 0.024 0.017 0.000 0.000 0.000 3/10800 970.0 0.022 0.024 0.017 0.000 0.000 0.000 3/10800 980.0 0.022 0.024 0.017 0.000 0.000 0.000 3/10800 990.0 0.021 0.024 0.017 0.000 0.000 0.000 3/10800 1000.0 0.021 0.023 0.016 0.000 0.000 0.000 3/10800 Thermal conductivity related properties were written into "kappa-m655.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:02:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|