----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:31:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Imma (74) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.628431555000000 3.681621445000001 5.177275385000001 b 3.628431555000000 -3.681621445000001 5.177275385000001 c 3.628431555000000 3.681621445000001 -5.177275385000001 Atomic positions (fractional): *1 Cl 0.24814189927858 0.73536978380746 0.98722788452888 35.453 2 Cl 0.24814189927858 0.26091401474969 0.51277211547112 35.453 *3 Cl 0.77793615451943 0.26260427025998 0.51533188425945 35.453 4 Cl 0.24727238600053 0.26260427025998 0.98466811574055 35.453 5 Cl 0.75272761399947 0.73739572974002 0.01533188425945 35.453 6 Cl 0.22206384548057 0.73739572974002 0.48466811574055 35.453 7 Cl 0.75185810072142 0.73908598525030 0.48722788452888 35.453 8 Cl 0.75185810072142 0.26463021619254 0.01277211547112 35.453 *9 Li 0.38988015067476 0.13988015067476 0.25000000000000 6.941 *10 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 12 Li 0.61011984932524 0.86011984932524 0.75000000000000 6.941 *13 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 14 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.256863110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.363242890000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.354550770000001 Atomic positions (fractional): *1 Cl 0.73722788452888 0.25000000000000 0.99814189927858 35.453 > 1 2 Cl 0.26277211547112 0.25000000000000 0.99814189927858 35.453 > 2 *3 Cl 0.00000000000000 0.51533188425945 0.26260427025998 35.453 > 3 4 Cl 0.50000000000000 0.48466811574055 0.76260427025998 35.453 > 4 5 Cl 0.50000000000000 0.51533188425945 0.23739572974002 35.453 > 5 6 Cl 0.00000000000000 0.48466811574055 0.73739572974002 35.453 > 6 7 Cl 0.73722788452888 0.75000000000000 0.00185810072142 35.453 > 7 8 Cl 0.26277211547112 0.75000000000000 0.00185810072142 35.453 > 8 9 Cl 0.23722788452888 0.75000000000000 0.49814189927858 35.453 > 1 10 Cl 0.76277211547112 0.75000000000000 0.49814189927858 35.453 > 2 11 Cl 0.50000000000000 0.01533188425945 0.76260427025998 35.453 > 3 12 Cl 0.00000000000000 0.98466811574055 0.26260427025998 35.453 > 4 13 Cl 0.00000000000000 0.01533188425945 0.73739572974002 35.453 > 5 14 Cl 0.50000000000000 0.98466811574055 0.23739572974002 35.453 > 6 15 Cl 0.23722788452888 0.25000000000000 0.50185810072142 35.453 > 7 16 Cl 0.76277211547112 0.25000000000000 0.50185810072142 35.453 > 8 *17 Li 0.00000000000000 0.25000000000000 0.13988015067476 6.941 > 9 *18 Li 0.75000000000000 0.25000000000000 0.75000000000000 6.941 > 10 19 Li 0.25000000000000 0.25000000000000 0.75000000000000 6.941 > 11 20 Li 0.00000000000000 0.75000000000000 0.86011984932524 6.941 > 12 21 Li 0.50000000000000 0.75000000000000 0.63988015067476 6.941 > 9 22 Li 0.25000000000000 0.75000000000000 0.25000000000000 6.941 > 10 23 Li 0.75000000000000 0.75000000000000 0.25000000000000 6.941 > 11 24 Li 0.50000000000000 0.25000000000000 0.36011984932524 6.941 > 12 *25 Mg 0.50000000000000 0.00000000000000 0.00000000000000 24.305 > 13 26 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 14 27 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 13 28 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.513726220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.726485780000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.354550770000001 Atomic positions (fractional): *1 Cl 0.36861394226444 0.12500000000000 0.99814189927858 35.453 > 1 2 Cl 0.86861394226444 0.12500000000000 0.99814189927858 35.453 > 1 3 Cl 0.36861394226444 0.62500000000000 0.99814189927858 35.453 > 1 4 Cl 0.86861394226444 0.62500000000000 0.99814189927858 35.453 > 1 5 Cl 0.13138605773556 0.12500000000000 0.99814189927858 35.453 > 2 6 Cl 0.63138605773556 0.12500000000000 0.99814189927858 35.453 > 2 7 Cl 0.13138605773556 0.62500000000000 0.99814189927858 35.453 > 2 8 Cl 0.63138605773556 0.62500000000000 0.99814189927858 35.453 > 2 *9 Cl 0.00000000000000 0.25766594212972 0.26260427025998 35.453 > 3 10 Cl 0.50000000000000 0.25766594212972 0.26260427025998 35.453 > 3 11 Cl 0.00000000000000 0.75766594212972 0.26260427025998 35.453 > 3 12 Cl 0.50000000000000 0.75766594212972 0.26260427025998 35.453 > 3 13 Cl 0.25000000000000 0.24233405787028 0.76260427025998 35.453 > 4 14 Cl 0.75000000000000 0.24233405787028 0.76260427025998 35.453 > 4 15 Cl 0.25000000000000 0.74233405787028 0.76260427025998 35.453 > 4 16 Cl 0.75000000000000 0.74233405787028 0.76260427025998 35.453 > 4 17 Cl 0.25000000000000 0.25766594212972 0.23739572974002 35.453 > 5 18 Cl 0.75000000000000 0.25766594212972 0.23739572974002 35.453 > 5 19 Cl 0.25000000000000 0.75766594212972 0.23739572974002 35.453 > 5 20 Cl 0.75000000000000 0.75766594212972 0.23739572974002 35.453 > 5 21 Cl 0.00000000000000 0.24233405787028 0.73739572974002 35.453 > 6 22 Cl 0.50000000000000 0.24233405787028 0.73739572974002 35.453 > 6 23 Cl 0.00000000000000 0.74233405787028 0.73739572974002 35.453 > 6 24 Cl 0.50000000000000 0.74233405787028 0.73739572974002 35.453 > 6 25 Cl 0.36861394226444 0.37500000000000 0.00185810072142 35.453 > 7 26 Cl 0.86861394226444 0.37500000000000 0.00185810072142 35.453 > 7 27 Cl 0.36861394226444 0.87500000000000 0.00185810072142 35.453 > 7 28 Cl 0.86861394226444 0.87500000000000 0.00185810072142 35.453 > 7 29 Cl 0.13138605773556 0.37500000000000 0.00185810072142 35.453 > 8 30 Cl 0.63138605773556 0.37500000000000 0.00185810072142 35.453 > 8 31 Cl 0.13138605773556 0.87500000000000 0.00185810072142 35.453 > 8 32 Cl 0.63138605773556 0.87500000000000 0.00185810072142 35.453 > 8 33 Cl 0.11861394226444 0.37500000000000 0.49814189927858 35.453 > 1 34 Cl 0.61861394226444 0.37500000000000 0.49814189927858 35.453 > 1 35 Cl 0.11861394226444 0.87500000000000 0.49814189927858 35.453 > 1 36 Cl 0.61861394226444 0.87500000000000 0.49814189927858 35.453 > 1 37 Cl 0.38138605773556 0.37500000000000 0.49814189927858 35.453 > 2 38 Cl 0.88138605773556 0.37500000000000 0.49814189927858 35.453 > 2 39 Cl 0.38138605773556 0.87500000000000 0.49814189927858 35.453 > 2 40 Cl 0.88138605773556 0.87500000000000 0.49814189927858 35.453 > 2 41 Cl 0.25000000000000 0.00766594212972 0.76260427025998 35.453 > 3 42 Cl 0.75000000000000 0.00766594212972 0.76260427025998 35.453 > 3 43 Cl 0.25000000000000 0.50766594212972 0.76260427025998 35.453 > 3 44 Cl 0.75000000000000 0.50766594212972 0.76260427025998 35.453 > 3 45 Cl 0.00000000000000 0.49233405787028 0.26260427025998 35.453 > 4 46 Cl 0.50000000000000 0.49233405787028 0.26260427025998 35.453 > 4 47 Cl 0.00000000000000 0.99233405787028 0.26260427025998 35.453 > 4 48 Cl 0.50000000000000 0.99233405787028 0.26260427025998 35.453 > 4 49 Cl 0.00000000000000 0.00766594212972 0.73739572974002 35.453 > 5 50 Cl 0.50000000000000 0.00766594212972 0.73739572974002 35.453 > 5 51 Cl 0.00000000000000 0.50766594212972 0.73739572974002 35.453 > 5 52 Cl 0.50000000000000 0.50766594212972 0.73739572974002 35.453 > 5 53 Cl 0.25000000000000 0.49233405787028 0.23739572974002 35.453 > 6 54 Cl 0.75000000000000 0.49233405787028 0.23739572974002 35.453 > 6 55 Cl 0.25000000000000 0.99233405787028 0.23739572974002 35.453 > 6 56 Cl 0.75000000000000 0.99233405787028 0.23739572974002 35.453 > 6 57 Cl 0.11861394226444 0.12500000000000 0.50185810072142 35.453 > 7 58 Cl 0.61861394226444 0.12500000000000 0.50185810072142 35.453 > 7 59 Cl 0.11861394226444 0.62500000000000 0.50185810072142 35.453 > 7 60 Cl 0.61861394226444 0.62500000000000 0.50185810072142 35.453 > 7 61 Cl 0.38138605773556 0.12500000000000 0.50185810072142 35.453 > 8 62 Cl 0.88138605773556 0.12500000000000 0.50185810072142 35.453 > 8 63 Cl 0.38138605773556 0.62500000000000 0.50185810072142 35.453 > 8 64 Cl 0.88138605773556 0.62500000000000 0.50185810072142 35.453 > 8 *65 Li 0.00000000000000 0.12500000000000 0.13988015067476 6.941 > 9 66 Li 0.50000000000000 0.12500000000000 0.13988015067476 6.941 > 9 67 Li 0.00000000000000 0.62500000000000 0.13988015067476 6.941 > 9 68 Li 0.50000000000000 0.62500000000000 0.13988015067476 6.941 > 9 *69 Li 0.37500000000000 0.12500000000000 0.75000000000000 6.941 > 10 70 Li 0.87500000000000 0.12500000000000 0.75000000000000 6.941 > 10 71 Li 0.37500000000000 0.62500000000000 0.75000000000000 6.941 > 10 72 Li 0.87500000000000 0.62500000000000 0.75000000000000 6.941 > 10 73 Li 0.12500000000000 0.12500000000000 0.75000000000000 6.941 > 11 74 Li 0.62500000000000 0.12500000000000 0.75000000000000 6.941 > 11 75 Li 0.12500000000000 0.62500000000000 0.75000000000000 6.941 > 11 76 Li 0.62500000000000 0.62500000000000 0.75000000000000 6.941 > 11 77 Li 0.00000000000000 0.37500000000000 0.86011984932524 6.941 > 12 78 Li 0.50000000000000 0.37500000000000 0.86011984932524 6.941 > 12 79 Li 0.00000000000000 0.87500000000000 0.86011984932524 6.941 > 12 80 Li 0.50000000000000 0.87500000000000 0.86011984932524 6.941 > 12 81 Li 0.25000000000000 0.37500000000000 0.63988015067476 6.941 > 9 82 Li 0.75000000000000 0.37500000000000 0.63988015067476 6.941 > 9 83 Li 0.25000000000000 0.87500000000000 0.63988015067476 6.941 > 9 84 Li 0.75000000000000 0.87500000000000 0.63988015067476 6.941 > 9 85 Li 0.12500000000000 0.37500000000000 0.25000000000000 6.941 > 10 86 Li 0.62500000000000 0.37500000000000 0.25000000000000 6.941 > 10 87 Li 0.12500000000000 0.87500000000000 0.25000000000000 6.941 > 10 88 Li 0.62500000000000 0.87500000000000 0.25000000000000 6.941 > 10 89 Li 0.37500000000000 0.37500000000000 0.25000000000000 6.941 > 11 90 Li 0.87500000000000 0.37500000000000 0.25000000000000 6.941 > 11 91 Li 0.37500000000000 0.87500000000000 0.25000000000000 6.941 > 11 92 Li 0.87500000000000 0.87500000000000 0.25000000000000 6.941 > 11 93 Li 0.25000000000000 0.12500000000000 0.36011984932524 6.941 > 12 94 Li 0.75000000000000 0.12500000000000 0.36011984932524 6.941 > 12 95 Li 0.25000000000000 0.62500000000000 0.36011984932524 6.941 > 12 96 Li 0.75000000000000 0.62500000000000 0.36011984932524 6.941 > 12 *97 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 13 98 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 13 99 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 13 100 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 13 101 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 14 102 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 14 103 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 14 104 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 14 105 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 13 106 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 13 107 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 13 108 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 13 109 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 14 110 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 14 111 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 14 112 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8423894 0.0000000 0.0000000 0.0000000 2.8997885 0.0000000 0.0000000 0.0000000 2.8704548 -------------------------- Born effective charges -------------------------- 1 Cl -1.1856075 0.0000000 -0.1298114 0.0000000 -1.1250567 0.0000000 -0.1282915 0.0000000 -0.9360466 2 Cl -1.1856075 0.0000000 0.1298114 0.0000000 -1.1250567 0.0000000 0.1282915 0.0000000 -0.9360466 3 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 -0.0957409 0.0000000 -0.0978295 -1.2130494 4 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 0.0957409 0.0000000 0.0978295 -1.2130494 5 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 0.0957409 0.0000000 0.0978295 -1.2130494 6 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 -0.0957409 0.0000000 -0.0978295 -1.2130494 7 Cl -1.1856075 0.0000000 0.1298114 0.0000000 -1.1250567 0.0000000 0.1282915 0.0000000 -0.9360466 8 Cl -1.1856075 0.0000000 -0.1298114 0.0000000 -1.1250567 0.0000000 -0.1282915 0.0000000 -0.9360466 9 Li 1.1469307 0.0000000 0.0000000 0.0000000 1.0883720 0.0000000 0.0000000 0.0000000 1.1237014 10 Li 1.1854996 0.0000000 -0.1762259 0.0000000 1.0882726 0.0000000 -0.1893175 0.0000000 1.1163071 11 Li 1.1854996 0.0000000 0.1762259 0.0000000 1.0882726 0.0000000 0.1893175 0.0000000 1.1163071 12 Li 1.1469307 0.0000000 0.0000000 0.0000000 1.0883720 0.0000000 0.0000000 0.0000000 1.1237014 13 Mg 1.8189289 0.0000000 0.0000000 0.0000000 2.2884770 -0.1242207 0.0000000 -0.1190314 2.0581835 14 Mg 1.8189289 0.0000000 0.0000000 0.0000000 2.2884770 0.1242207 0.0000000 0.1190314 2.0581835 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1020 Number of blocks in projector: 1020 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: 197 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 197 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 131 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 997), data: False |-- (131, 131), data: True |-- (165, 160), data: True |-- (165, 160), data: True |-- (165, 160), data: True |-- (197, 193), data: True |-- (197, 193), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 240 - Time: 1.085 Solver_block: 200 / 240 - Time: 1.069 Solver_block: 240 / 240 - Time: 0.632 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.825 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 336/336 Permutation basis: 8736/8736 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1020 Number of blocks in projector: 1020 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: 197 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 197 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 165 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 131 Use standard eigh solver. Tree of FC basis block matrices: - (1020, 997), data: False |-- (131, 131), data: True |-- (165, 160), data: True |-- (165, 160), data: True |-- (165, 160), data: True |-- (197, 193), data: True |-- (197, 193), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 09:32:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:05]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Imma (74) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.628431555000000 3.681621445000001 5.177275385000001 b 3.628431555000000 -3.681621445000001 5.177275385000001 c 3.628431555000000 3.681621445000001 -5.177275385000001 Atomic positions (fractional): 1 Cl 0.24814189927858 0.73536978380746 0.98722788452888 35.453 2 Cl 0.24814189927858 0.26091401474969 0.51277211547112 35.453 3 Cl 0.77793615451943 0.26260427025998 0.51533188425945 35.453 4 Cl 0.24727238600053 0.26260427025998 0.98466811574055 35.453 5 Cl 0.75272761399947 0.73739572974002 0.01533188425945 35.453 6 Cl 0.22206384548057 0.73739572974002 0.48466811574055 35.453 7 Cl 0.75185810072142 0.73908598525030 0.48722788452888 35.453 8 Cl 0.75185810072142 0.26463021619254 0.01277211547112 35.453 9 Li 0.38988015067476 0.13988015067476 0.25000000000000 6.941 10 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 12 Li 0.61011984932524 0.86011984932524 0.75000000000000 6.941 13 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 14 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.513726220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.726485780000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.354550770000001 Atomic positions (fractional): 1 Cl 0.36861394226444 0.12500000000000 0.99814189927858 35.453 > 1 2 Cl 0.86861394226444 0.12500000000000 0.99814189927858 35.453 > 1 3 Cl 0.36861394226444 0.62500000000000 0.99814189927858 35.453 > 1 4 Cl 0.86861394226444 0.62500000000000 0.99814189927858 35.453 > 1 5 Cl 0.13138605773556 0.12500000000000 0.99814189927858 35.453 > 5 6 Cl 0.63138605773556 0.12500000000000 0.99814189927858 35.453 > 5 7 Cl 0.13138605773556 0.62500000000000 0.99814189927858 35.453 > 5 8 Cl 0.63138605773556 0.62500000000000 0.99814189927858 35.453 > 5 9 Cl 0.00000000000000 0.25766594212972 0.26260427025998 35.453 > 9 10 Cl 0.50000000000000 0.25766594212972 0.26260427025998 35.453 > 9 11 Cl 0.00000000000000 0.75766594212972 0.26260427025998 35.453 > 9 12 Cl 0.50000000000000 0.75766594212972 0.26260427025998 35.453 > 9 13 Cl 0.25000000000000 0.24233405787028 0.76260427025998 35.453 > 13 14 Cl 0.75000000000000 0.24233405787028 0.76260427025998 35.453 > 13 15 Cl 0.25000000000000 0.74233405787028 0.76260427025998 35.453 > 13 16 Cl 0.75000000000000 0.74233405787028 0.76260427025998 35.453 > 13 17 Cl 0.25000000000000 0.25766594212972 0.23739572974002 35.453 > 17 18 Cl 0.75000000000000 0.25766594212972 0.23739572974002 35.453 > 17 19 Cl 0.25000000000000 0.75766594212972 0.23739572974002 35.453 > 17 20 Cl 0.75000000000000 0.75766594212972 0.23739572974002 35.453 > 17 21 Cl 0.00000000000000 0.24233405787028 0.73739572974002 35.453 > 21 22 Cl 0.50000000000000 0.24233405787028 0.73739572974002 35.453 > 21 23 Cl 0.00000000000000 0.74233405787028 0.73739572974002 35.453 > 21 24 Cl 0.50000000000000 0.74233405787028 0.73739572974002 35.453 > 21 25 Cl 0.36861394226444 0.37500000000000 0.00185810072142 35.453 > 25 26 Cl 0.86861394226444 0.37500000000000 0.00185810072142 35.453 > 25 27 Cl 0.36861394226444 0.87500000000000 0.00185810072142 35.453 > 25 28 Cl 0.86861394226444 0.87500000000000 0.00185810072142 35.453 > 25 29 Cl 0.13138605773556 0.37500000000000 0.00185810072142 35.453 > 29 30 Cl 0.63138605773556 0.37500000000000 0.00185810072142 35.453 > 29 31 Cl 0.13138605773556 0.87500000000000 0.00185810072142 35.453 > 29 32 Cl 0.63138605773556 0.87500000000000 0.00185810072142 35.453 > 29 33 Cl 0.11861394226444 0.37500000000000 0.49814189927858 35.453 > 1 34 Cl 0.61861394226444 0.37500000000000 0.49814189927858 35.453 > 1 35 Cl 0.11861394226444 0.87500000000000 0.49814189927858 35.453 > 1 36 Cl 0.61861394226444 0.87500000000000 0.49814189927858 35.453 > 1 37 Cl 0.38138605773556 0.37500000000000 0.49814189927858 35.453 > 5 38 Cl 0.88138605773556 0.37500000000000 0.49814189927858 35.453 > 5 39 Cl 0.38138605773556 0.87500000000000 0.49814189927858 35.453 > 5 40 Cl 0.88138605773556 0.87500000000000 0.49814189927858 35.453 > 5 41 Cl 0.25000000000000 0.00766594212972 0.76260427025998 35.453 > 9 42 Cl 0.75000000000000 0.00766594212972 0.76260427025998 35.453 > 9 43 Cl 0.25000000000000 0.50766594212972 0.76260427025998 35.453 > 9 44 Cl 0.75000000000000 0.50766594212972 0.76260427025998 35.453 > 9 45 Cl 0.00000000000000 0.49233405787028 0.26260427025998 35.453 > 13 46 Cl 0.50000000000000 0.49233405787028 0.26260427025998 35.453 > 13 47 Cl 0.00000000000000 0.99233405787028 0.26260427025998 35.453 > 13 48 Cl 0.50000000000000 0.99233405787028 0.26260427025998 35.453 > 13 49 Cl 0.00000000000000 0.00766594212972 0.73739572974002 35.453 > 17 50 Cl 0.50000000000000 0.00766594212972 0.73739572974002 35.453 > 17 51 Cl 0.00000000000000 0.50766594212972 0.73739572974002 35.453 > 17 52 Cl 0.50000000000000 0.50766594212972 0.73739572974002 35.453 > 17 53 Cl 0.25000000000000 0.49233405787028 0.23739572974002 35.453 > 21 54 Cl 0.75000000000000 0.49233405787028 0.23739572974002 35.453 > 21 55 Cl 0.25000000000000 0.99233405787028 0.23739572974002 35.453 > 21 56 Cl 0.75000000000000 0.99233405787028 0.23739572974002 35.453 > 21 57 Cl 0.11861394226444 0.12500000000000 0.50185810072142 35.453 > 25 58 Cl 0.61861394226444 0.12500000000000 0.50185810072142 35.453 > 25 59 Cl 0.11861394226444 0.62500000000000 0.50185810072142 35.453 > 25 60 Cl 0.61861394226444 0.62500000000000 0.50185810072142 35.453 > 25 61 Cl 0.38138605773556 0.12500000000000 0.50185810072142 35.453 > 29 62 Cl 0.88138605773556 0.12500000000000 0.50185810072142 35.453 > 29 63 Cl 0.38138605773556 0.62500000000000 0.50185810072142 35.453 > 29 64 Cl 0.88138605773556 0.62500000000000 0.50185810072142 35.453 > 29 65 Li 0.00000000000000 0.12500000000000 0.13988015067476 6.941 > 65 66 Li 0.50000000000000 0.12500000000000 0.13988015067476 6.941 > 65 67 Li 0.00000000000000 0.62500000000000 0.13988015067476 6.941 > 65 68 Li 0.50000000000000 0.62500000000000 0.13988015067476 6.941 > 65 69 Li 0.37500000000000 0.12500000000000 0.75000000000000 6.941 > 69 70 Li 0.87500000000000 0.12500000000000 0.75000000000000 6.941 > 69 71 Li 0.37500000000000 0.62500000000000 0.75000000000000 6.941 > 69 72 Li 0.87500000000000 0.62500000000000 0.75000000000000 6.941 > 69 73 Li 0.12500000000000 0.12500000000000 0.75000000000000 6.941 > 73 74 Li 0.62500000000000 0.12500000000000 0.75000000000000 6.941 > 73 75 Li 0.12500000000000 0.62500000000000 0.75000000000000 6.941 > 73 76 Li 0.62500000000000 0.62500000000000 0.75000000000000 6.941 > 73 77 Li 0.00000000000000 0.37500000000000 0.86011984932524 6.941 > 77 78 Li 0.50000000000000 0.37500000000000 0.86011984932524 6.941 > 77 79 Li 0.00000000000000 0.87500000000000 0.86011984932524 6.941 > 77 80 Li 0.50000000000000 0.87500000000000 0.86011984932524 6.941 > 77 81 Li 0.25000000000000 0.37500000000000 0.63988015067476 6.941 > 65 82 Li 0.75000000000000 0.37500000000000 0.63988015067476 6.941 > 65 83 Li 0.25000000000000 0.87500000000000 0.63988015067476 6.941 > 65 84 Li 0.75000000000000 0.87500000000000 0.63988015067476 6.941 > 65 85 Li 0.12500000000000 0.37500000000000 0.25000000000000 6.941 > 69 86 Li 0.62500000000000 0.37500000000000 0.25000000000000 6.941 > 69 87 Li 0.12500000000000 0.87500000000000 0.25000000000000 6.941 > 69 88 Li 0.62500000000000 0.87500000000000 0.25000000000000 6.941 > 69 89 Li 0.37500000000000 0.37500000000000 0.25000000000000 6.941 > 73 90 Li 0.87500000000000 0.37500000000000 0.25000000000000 6.941 > 73 91 Li 0.37500000000000 0.87500000000000 0.25000000000000 6.941 > 73 92 Li 0.87500000000000 0.87500000000000 0.25000000000000 6.941 > 73 93 Li 0.25000000000000 0.12500000000000 0.36011984932524 6.941 > 77 94 Li 0.75000000000000 0.12500000000000 0.36011984932524 6.941 > 77 95 Li 0.25000000000000 0.62500000000000 0.36011984932524 6.941 > 77 96 Li 0.75000000000000 0.62500000000000 0.36011984932524 6.941 > 77 97 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 97 98 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 97 99 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 97 100 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 97 101 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 101 102 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 101 103 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 101 104 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 101 105 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 97 106 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 97 107 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 97 108 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 97 109 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 101 110 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 101 111 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 101 112 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8423894 0.0000000 0.0000000 0.0000000 2.8997885 0.0000000 0.0000000 0.0000000 2.8704548 -------------------------- Born effective charges -------------------------- 1 Cl -1.1856075 0.0000000 -0.1298114 0.0000000 -1.1250567 0.0000000 -0.1282915 0.0000000 -0.9360466 2 Cl -1.1856075 0.0000000 0.1298114 0.0000000 -1.1250567 0.0000000 0.1282915 0.0000000 -0.9360466 3 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 -0.0957409 0.0000000 -0.0978295 -1.2130494 4 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 0.0957409 0.0000000 0.0978295 -1.2130494 5 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 0.0957409 0.0000000 0.0978295 -1.2130494 6 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 -0.0957409 0.0000000 -0.0978295 -1.2130494 7 Cl -1.1856075 0.0000000 0.1298114 0.0000000 -1.1250567 0.0000000 0.1282915 0.0000000 -0.9360466 8 Cl -1.1856075 0.0000000 -0.1298114 0.0000000 -1.1250567 0.0000000 -0.1282915 0.0000000 -0.9360466 9 Li 1.1469307 0.0000000 0.0000000 0.0000000 1.0883720 0.0000000 0.0000000 0.0000000 1.1237014 10 Li 1.1854996 0.0000000 -0.1762259 0.0000000 1.0882726 0.0000000 -0.1893175 0.0000000 1.1163071 11 Li 1.1854996 0.0000000 0.1762259 0.0000000 1.0882726 0.0000000 0.1893175 0.0000000 1.1163071 12 Li 1.1469307 0.0000000 0.0000000 0.0000000 1.0883720 0.0000000 0.0000000 0.0000000 1.1237014 13 Mg 1.8189289 0.0000000 0.0000000 0.0000000 2.2884770 -0.1242207 0.0000000 -0.1190314 2.0581835 14 Mg 1.8189289 0.0000000 0.0000000 0.0000000 2.2884770 0.1242207 0.0000000 0.1190314 2.0581835 ---------------------------------------------------------------------------- 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[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) 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 09:32:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:21]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Imma (74) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.628431555000000 3.681621445000001 5.177275385000001 b 3.628431555000000 -3.681621445000001 5.177275385000001 c 3.628431555000000 3.681621445000001 -5.177275385000001 Atomic positions (fractional): 1 Cl 0.24814189927858 0.73536978380746 0.98722788452888 35.453 2 Cl 0.24814189927858 0.26091401474969 0.51277211547112 35.453 3 Cl 0.77793615451943 0.26260427025998 0.51533188425945 35.453 4 Cl 0.24727238600053 0.26260427025998 0.98466811574055 35.453 5 Cl 0.75272761399947 0.73739572974002 0.01533188425945 35.453 6 Cl 0.22206384548057 0.73739572974002 0.48466811574055 35.453 7 Cl 0.75185810072142 0.73908598525030 0.48722788452888 35.453 8 Cl 0.75185810072142 0.26463021619254 0.01277211547112 35.453 9 Li 0.38988015067476 0.13988015067476 0.25000000000000 6.941 10 Li 0.00000000000000 0.50000000000000 0.00000000000000 6.941 11 Li 0.00000000000000 0.00000000000000 0.50000000000000 6.941 12 Li 0.61011984932524 0.86011984932524 0.75000000000000 6.941 13 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 14 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.513726220000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.726485780000003 0.000000000000000 c 0.000000000000000 0.000000000000000 10.354550770000001 Atomic positions (fractional): 1 Cl 0.36861394226444 0.12500000000000 0.99814189927858 35.453 > 1 2 Cl 0.86861394226444 0.12500000000000 0.99814189927858 35.453 > 1 3 Cl 0.36861394226444 0.62500000000000 0.99814189927858 35.453 > 1 4 Cl 0.86861394226444 0.62500000000000 0.99814189927858 35.453 > 1 5 Cl 0.13138605773556 0.12500000000000 0.99814189927858 35.453 > 5 6 Cl 0.63138605773556 0.12500000000000 0.99814189927858 35.453 > 5 7 Cl 0.13138605773556 0.62500000000000 0.99814189927858 35.453 > 5 8 Cl 0.63138605773556 0.62500000000000 0.99814189927858 35.453 > 5 9 Cl 0.00000000000000 0.25766594212972 0.26260427025998 35.453 > 9 10 Cl 0.50000000000000 0.25766594212972 0.26260427025998 35.453 > 9 11 Cl 0.00000000000000 0.75766594212972 0.26260427025998 35.453 > 9 12 Cl 0.50000000000000 0.75766594212972 0.26260427025998 35.453 > 9 13 Cl 0.25000000000000 0.24233405787028 0.76260427025998 35.453 > 13 14 Cl 0.75000000000000 0.24233405787028 0.76260427025998 35.453 > 13 15 Cl 0.25000000000000 0.74233405787028 0.76260427025998 35.453 > 13 16 Cl 0.75000000000000 0.74233405787028 0.76260427025998 35.453 > 13 17 Cl 0.25000000000000 0.25766594212972 0.23739572974002 35.453 > 17 18 Cl 0.75000000000000 0.25766594212972 0.23739572974002 35.453 > 17 19 Cl 0.25000000000000 0.75766594212972 0.23739572974002 35.453 > 17 20 Cl 0.75000000000000 0.75766594212972 0.23739572974002 35.453 > 17 21 Cl 0.00000000000000 0.24233405787028 0.73739572974002 35.453 > 21 22 Cl 0.50000000000000 0.24233405787028 0.73739572974002 35.453 > 21 23 Cl 0.00000000000000 0.74233405787028 0.73739572974002 35.453 > 21 24 Cl 0.50000000000000 0.74233405787028 0.73739572974002 35.453 > 21 25 Cl 0.36861394226444 0.37500000000000 0.00185810072142 35.453 > 25 26 Cl 0.86861394226444 0.37500000000000 0.00185810072142 35.453 > 25 27 Cl 0.36861394226444 0.87500000000000 0.00185810072142 35.453 > 25 28 Cl 0.86861394226444 0.87500000000000 0.00185810072142 35.453 > 25 29 Cl 0.13138605773556 0.37500000000000 0.00185810072142 35.453 > 29 30 Cl 0.63138605773556 0.37500000000000 0.00185810072142 35.453 > 29 31 Cl 0.13138605773556 0.87500000000000 0.00185810072142 35.453 > 29 32 Cl 0.63138605773556 0.87500000000000 0.00185810072142 35.453 > 29 33 Cl 0.11861394226444 0.37500000000000 0.49814189927858 35.453 > 1 34 Cl 0.61861394226444 0.37500000000000 0.49814189927858 35.453 > 1 35 Cl 0.11861394226444 0.87500000000000 0.49814189927858 35.453 > 1 36 Cl 0.61861394226444 0.87500000000000 0.49814189927858 35.453 > 1 37 Cl 0.38138605773556 0.37500000000000 0.49814189927858 35.453 > 5 38 Cl 0.88138605773556 0.37500000000000 0.49814189927858 35.453 > 5 39 Cl 0.38138605773556 0.87500000000000 0.49814189927858 35.453 > 5 40 Cl 0.88138605773556 0.87500000000000 0.49814189927858 35.453 > 5 41 Cl 0.25000000000000 0.00766594212972 0.76260427025998 35.453 > 9 42 Cl 0.75000000000000 0.00766594212972 0.76260427025998 35.453 > 9 43 Cl 0.25000000000000 0.50766594212972 0.76260427025998 35.453 > 9 44 Cl 0.75000000000000 0.50766594212972 0.76260427025998 35.453 > 9 45 Cl 0.00000000000000 0.49233405787028 0.26260427025998 35.453 > 13 46 Cl 0.50000000000000 0.49233405787028 0.26260427025998 35.453 > 13 47 Cl 0.00000000000000 0.99233405787028 0.26260427025998 35.453 > 13 48 Cl 0.50000000000000 0.99233405787028 0.26260427025998 35.453 > 13 49 Cl 0.00000000000000 0.00766594212972 0.73739572974002 35.453 > 17 50 Cl 0.50000000000000 0.00766594212972 0.73739572974002 35.453 > 17 51 Cl 0.00000000000000 0.50766594212972 0.73739572974002 35.453 > 17 52 Cl 0.50000000000000 0.50766594212972 0.73739572974002 35.453 > 17 53 Cl 0.25000000000000 0.49233405787028 0.23739572974002 35.453 > 21 54 Cl 0.75000000000000 0.49233405787028 0.23739572974002 35.453 > 21 55 Cl 0.25000000000000 0.99233405787028 0.23739572974002 35.453 > 21 56 Cl 0.75000000000000 0.99233405787028 0.23739572974002 35.453 > 21 57 Cl 0.11861394226444 0.12500000000000 0.50185810072142 35.453 > 25 58 Cl 0.61861394226444 0.12500000000000 0.50185810072142 35.453 > 25 59 Cl 0.11861394226444 0.62500000000000 0.50185810072142 35.453 > 25 60 Cl 0.61861394226444 0.62500000000000 0.50185810072142 35.453 > 25 61 Cl 0.38138605773556 0.12500000000000 0.50185810072142 35.453 > 29 62 Cl 0.88138605773556 0.12500000000000 0.50185810072142 35.453 > 29 63 Cl 0.38138605773556 0.62500000000000 0.50185810072142 35.453 > 29 64 Cl 0.88138605773556 0.62500000000000 0.50185810072142 35.453 > 29 65 Li 0.00000000000000 0.12500000000000 0.13988015067476 6.941 > 65 66 Li 0.50000000000000 0.12500000000000 0.13988015067476 6.941 > 65 67 Li 0.00000000000000 0.62500000000000 0.13988015067476 6.941 > 65 68 Li 0.50000000000000 0.62500000000000 0.13988015067476 6.941 > 65 69 Li 0.37500000000000 0.12500000000000 0.75000000000000 6.941 > 69 70 Li 0.87500000000000 0.12500000000000 0.75000000000000 6.941 > 69 71 Li 0.37500000000000 0.62500000000000 0.75000000000000 6.941 > 69 72 Li 0.87500000000000 0.62500000000000 0.75000000000000 6.941 > 69 73 Li 0.12500000000000 0.12500000000000 0.75000000000000 6.941 > 73 74 Li 0.62500000000000 0.12500000000000 0.75000000000000 6.941 > 73 75 Li 0.12500000000000 0.62500000000000 0.75000000000000 6.941 > 73 76 Li 0.62500000000000 0.62500000000000 0.75000000000000 6.941 > 73 77 Li 0.00000000000000 0.37500000000000 0.86011984932524 6.941 > 77 78 Li 0.50000000000000 0.37500000000000 0.86011984932524 6.941 > 77 79 Li 0.00000000000000 0.87500000000000 0.86011984932524 6.941 > 77 80 Li 0.50000000000000 0.87500000000000 0.86011984932524 6.941 > 77 81 Li 0.25000000000000 0.37500000000000 0.63988015067476 6.941 > 65 82 Li 0.75000000000000 0.37500000000000 0.63988015067476 6.941 > 65 83 Li 0.25000000000000 0.87500000000000 0.63988015067476 6.941 > 65 84 Li 0.75000000000000 0.87500000000000 0.63988015067476 6.941 > 65 85 Li 0.12500000000000 0.37500000000000 0.25000000000000 6.941 > 69 86 Li 0.62500000000000 0.37500000000000 0.25000000000000 6.941 > 69 87 Li 0.12500000000000 0.87500000000000 0.25000000000000 6.941 > 69 88 Li 0.62500000000000 0.87500000000000 0.25000000000000 6.941 > 69 89 Li 0.37500000000000 0.37500000000000 0.25000000000000 6.941 > 73 90 Li 0.87500000000000 0.37500000000000 0.25000000000000 6.941 > 73 91 Li 0.37500000000000 0.87500000000000 0.25000000000000 6.941 > 73 92 Li 0.87500000000000 0.87500000000000 0.25000000000000 6.941 > 73 93 Li 0.25000000000000 0.12500000000000 0.36011984932524 6.941 > 77 94 Li 0.75000000000000 0.12500000000000 0.36011984932524 6.941 > 77 95 Li 0.25000000000000 0.62500000000000 0.36011984932524 6.941 > 77 96 Li 0.75000000000000 0.62500000000000 0.36011984932524 6.941 > 77 97 Mg 0.25000000000000 0.00000000000000 0.00000000000000 24.305 > 97 98 Mg 0.75000000000000 0.00000000000000 0.00000000000000 24.305 > 97 99 Mg 0.25000000000000 0.50000000000000 0.00000000000000 24.305 > 97 100 Mg 0.75000000000000 0.50000000000000 0.00000000000000 24.305 > 97 101 Mg 0.25000000000000 0.25000000000000 0.00000000000000 24.305 > 101 102 Mg 0.75000000000000 0.25000000000000 0.00000000000000 24.305 > 101 103 Mg 0.25000000000000 0.75000000000000 0.00000000000000 24.305 > 101 104 Mg 0.75000000000000 0.75000000000000 0.00000000000000 24.305 > 101 105 Mg 0.00000000000000 0.25000000000000 0.50000000000000 24.305 > 97 106 Mg 0.50000000000000 0.25000000000000 0.50000000000000 24.305 > 97 107 Mg 0.00000000000000 0.75000000000000 0.50000000000000 24.305 > 97 108 Mg 0.50000000000000 0.75000000000000 0.50000000000000 24.305 > 97 109 Mg 0.00000000000000 0.00000000000000 0.50000000000000 24.305 > 101 110 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 101 111 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 101 112 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8423894 0.0000000 0.0000000 0.0000000 2.8997885 0.0000000 0.0000000 0.0000000 2.8704548 -------------------------- Born effective charges -------------------------- 1 Cl -1.1856075 0.0000000 -0.1298114 0.0000000 -1.1250567 0.0000000 -0.1282915 0.0000000 -0.9360466 2 Cl -1.1856075 0.0000000 0.1298114 0.0000000 -1.1250567 0.0000000 0.1282915 0.0000000 -0.9360466 3 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 -0.0957409 0.0000000 -0.0978295 -1.2130494 4 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 0.0957409 0.0000000 0.0978295 -1.2130494 5 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 0.0957409 0.0000000 0.0978295 -1.2130494 6 Cl -0.8900721 0.0000000 0.0000000 0.0000000 -1.1075041 -0.0957409 0.0000000 -0.0978295 -1.2130494 7 Cl -1.1856075 0.0000000 0.1298114 0.0000000 -1.1250567 0.0000000 0.1282915 0.0000000 -0.9360466 8 Cl -1.1856075 0.0000000 -0.1298114 0.0000000 -1.1250567 0.0000000 -0.1282915 0.0000000 -0.9360466 9 Li 1.1469307 0.0000000 0.0000000 0.0000000 1.0883720 0.0000000 0.0000000 0.0000000 1.1237014 10 Li 1.1854996 0.0000000 -0.1762259 0.0000000 1.0882726 0.0000000 -0.1893175 0.0000000 1.1163071 11 Li 1.1854996 0.0000000 0.1762259 0.0000000 1.0882726 0.0000000 0.1893175 0.0000000 1.1163071 12 Li 1.1469307 0.0000000 0.0000000 0.0000000 1.0883720 0.0000000 0.0000000 0.0000000 1.1237014 13 Mg 1.8189289 0.0000000 0.0000000 0.0000000 2.2884770 -0.1242207 0.0000000 -0.1190314 2.0581835 14 Mg 1.8189289 0.0000000 0.0000000 0.0000000 2.2884770 0.1242207 0.0000000 0.1190314 2.0581835 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 7 70 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.64, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/96) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.968 ( 0.000 0.000 0.000) 0.000 3.016 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.157 ( 0.000 0.000 0.000) 0.000 3.312 ( 0.000 0.000 0.000) 0.000 3.581 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.419 ( 0.000 0.000 0.000) 0.000 4.482 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.822 ( 0.000 0.000 0.000) 0.000 4.866 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 0.000 0.000) 0.000 5.906 ( 0.000 0.000 0.000) 0.000 6.083 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.665 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 7.001 ( 0.000 0.000 0.000) 0.000 7.067 ( 0.000 0.000 0.000) 0.000 7.092 ( 0.000 0.000 0.000) 0.000 7.433 ( 0.000 0.000 0.000) 0.000 7.644 ( 0.000 0.000 0.000) 0.000 7.658 ( 0.000 0.000 0.000) 0.000 8.072 ( 0.000 0.000 0.000) 0.000 8.218 ( 0.000 0.000 0.000) 0.000 8.689 ( 0.000 0.000 0.000) 0.000 9.033 ( 0.000 0.000 0.000) 0.000 9.833 ( 0.000 0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 10.201 ( 0.000 0.000 0.000) 0.000 10.527 ( 0.000 0.000 0.000) 0.000 10.941 ( 0.000 0.000 0.000) 0.000 11.052 ( 0.000 0.000 0.000) 0.000 11.720 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 17.919 19.818 -0.000) 26.718 0.795 ( 22.853 16.033 -0.000) 27.916 1.221 ( 23.117 37.583 -0.000) 44.123 2.738 ( -0.394 -10.612 0.000) 10.619 2.808 ( 0.702 -5.579 0.000) 5.623 2.955 ( 9.063 -9.123 0.000) 12.860 3.034 ( -3.965 3.799 -0.000) 5.491 3.290 ( 1.216 10.426 -0.000) 10.497 3.387 ( -2.229 9.533 -0.000) 9.790 3.429 ( 6.657 11.650 -0.000) 13.418 3.722 ( 1.429 11.813 -0.000) 11.899 3.724 ( 6.206 0.190 -0.000) 6.209 3.794 ( 12.453 0.921 -0.000) 12.487 4.235 ( 0.841 -8.611 0.000) 8.652 4.322 ( 2.146 9.977 -0.000) 10.205 4.406 ( 4.901 -7.787 0.000) 9.200 4.787 ( -5.228 5.561 -0.000) 7.632 4.829 ( -1.318 -1.909 0.000) 2.320 5.094 ( 5.252 14.102 -0.000) 15.049 5.386 ( -4.352 -0.277 0.000) 4.361 5.796 ( -2.611 -7.645 0.000) 8.079 6.145 ( 5.715 -0.276 -0.000) 5.721 6.290 ( 0.004 -2.329 0.000) 2.329 6.572 ( -2.854 -5.791 0.000) 6.456 6.850 ( 3.662 0.713 -0.000) 3.731 6.865 ( -7.084 -3.356 0.000) 7.839 7.090 ( 3.210 0.292 -0.000) 3.223 7.139 ( -11.132 -2.492 0.000) 11.408 7.297 ( -6.572 6.461 -0.000) 9.216 7.691 ( 0.277 3.267 -0.000) 3.278 7.994 ( 1.826 5.708 -0.000) 5.993 8.212 ( -1.658 1.440 -0.000) 2.196 8.670 ( -3.028 0.310 0.000) 3.044 9.063 ( 5.765 -2.827 0.000) 6.421 9.431 ( 20.546 -21.181 0.000) 29.509 9.643 ( -11.926 -3.783 0.000) 12.511 10.236 ( 11.581 -12.540 0.000) 17.070 10.425 ( -6.673 -3.421 0.000) 7.499 10.709 ( -2.135 -12.812 0.000) 12.989 11.095 ( -6.266 -10.095 0.000) 11.881 11.240 ( 0.534 10.417 -0.000) 10.430 12.337 ( -24.519 17.837 -0.000) 30.321 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 13.216 17.342 -0.000) 21.803 1.490 ( 17.570 13.719 -0.000) 22.292 2.307 ( 20.063 23.618 -0.000) 30.990 2.582 ( -0.856 1.919 -0.000) 2.101 2.688 ( -0.126 -7.842 0.000) 7.843 2.988 ( 12.035 -9.461 0.000) 15.308 3.024 ( -5.545 5.601 -0.000) 7.882 3.561 ( 2.526 12.710 -0.000) 12.959 3.580 ( -2.403 14.962 -0.000) 15.154 3.715 ( 4.070 6.640 -0.000) 7.788 3.833 ( 8.571 -6.384 0.000) 10.687 4.068 ( 8.455 12.036 -0.000) 14.709 4.191 ( 12.761 12.305 -0.000) 17.727 4.220 ( 3.897 -1.483 0.000) 4.170 4.348 ( 6.028 -7.177 0.000) 9.372 4.590 ( 1.497 9.434 -0.000) 9.552 4.769 ( -5.597 3.742 -0.000) 6.732 4.796 ( 1.769 1.962 -0.000) 2.642 5.066 ( -9.543 -3.057 0.000) 10.021 5.449 ( -3.416 3.150 -0.000) 4.646 5.539 ( -2.761 -12.748 0.000) 13.044 6.093 ( -10.169 -10.554 0.000) 14.655 6.272 ( 7.110 -0.067 -0.000) 7.111 6.378 ( -1.601 -8.089 0.000) 8.246 6.682 ( -3.079 -2.763 0.000) 4.137 6.709 ( -16.782 -7.495 0.000) 18.380 7.039 ( 6.548 7.483 -0.000) 9.943 7.298 ( 13.418 7.829 -0.000) 15.535 7.418 ( -2.331 9.420 -0.000) 9.704 7.792 ( 1.314 6.211 -0.000) 6.349 8.138 ( 5.028 1.908 -0.000) 5.378 8.223 ( -2.029 3.673 -0.000) 4.196 8.563 ( -7.369 -0.687 0.000) 7.401 9.132 ( 7.954 -4.439 0.000) 9.109 9.265 ( -5.401 -15.671 0.000) 16.576 9.452 ( 3.628 -2.721 0.000) 4.535 10.059 ( 0.136 -18.469 0.000) 18.469 10.159 ( -6.774 -9.345 0.000) 11.542 10.424 ( -6.849 -6.349 0.000) 9.339 10.695 ( -11.000 -10.646 0.000) 15.308 11.449 ( 2.896 7.951 -0.000) 8.462 12.151 ( -16.063 4.794 -0.000) 16.763 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 5.324 11.798 -0.000) 12.944 1.969 ( 8.263 6.721 -0.000) 10.651 2.405 ( 3.897 -6.923 0.000) 7.945 2.502 ( -3.609 -6.761 0.000) 7.664 3.021 ( 8.427 -6.475 0.000) 10.627 3.031 ( -6.685 7.091 -0.000) 9.745 3.263 ( 8.358 27.164 -0.000) 28.421 3.719 ( 3.458 -12.438 0.000) 12.910 3.805 ( 2.797 4.881 -0.000) 5.626 3.848 ( -2.529 6.414 -0.000) 6.895 3.929 ( 5.175 7.582 -0.000) 9.179 4.139 ( 0.351 -8.645 0.000) 8.652 4.388 ( 1.731 7.887 -0.000) 8.075 4.426 ( 4.004 -0.168 -0.000) 4.008 4.599 ( 0.861 4.975 -0.000) 5.050 4.693 ( -3.282 -2.823 0.000) 4.329 4.781 ( 14.866 8.512 -0.000) 17.131 4.899 ( -4.653 5.103 -0.000) 6.906 4.995 ( 1.659 3.275 -0.000) 3.671 5.249 ( -10.178 -8.102 0.000) 13.009 5.272 ( 3.351 -6.504 0.000) 7.316 5.592 ( -14.755 -11.402 0.000) 18.647 6.235 ( 2.099 -5.601 0.000) 5.981 6.313 ( -9.818 -2.281 0.000) 10.080 6.420 ( 4.764 1.868 -0.000) 5.117 6.560 ( -3.413 -3.609 0.000) 4.967 7.301 ( 8.926 2.510 -0.000) 9.272 7.459 ( -6.502 2.881 -0.000) 7.111 7.933 ( 19.264 16.804 -0.000) 25.563 8.010 ( 3.071 10.420 -0.000) 10.863 8.252 ( 4.732 -0.598 -0.000) 4.770 8.264 ( -2.912 4.842 -0.000) 5.650 8.379 ( -9.954 2.040 0.000) 10.161 8.767 ( -6.181 -25.225 0.000) 25.971 9.216 ( 8.514 -2.097 0.000) 8.768 9.425 ( -5.592 -4.395 0.000) 7.113 9.703 ( -5.369 -0.094 0.000) 5.370 9.848 ( -3.097 -11.076 0.000) 11.501 10.253 ( -6.906 4.311 -0.000) 8.141 10.350 ( -0.659 -11.676 0.000) 11.695 11.671 ( 7.013 4.906 -0.000) 8.558 11.912 ( -11.611 -0.922 0.000) 11.647 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.41 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.394 ( 0.000 10.715 8.444) 13.642 1.640 ( 0.000 15.613 3.654) 16.035 2.287 ( -0.000 -8.252 -5.249) 9.780 2.288 ( -0.000 -9.807 -1.554) 9.930 2.593 ( -0.000 -1.874 -0.573) 1.960 3.181 ( 0.000 0.259 0.023) 0.260 3.250 ( 0.000 28.135 7.111) 29.020 3.646 ( 0.000 -1.038 1.895) 2.161 3.663 ( 0.000 3.024 6.184) 6.883 3.758 ( 0.000 -0.911 2.254) 2.431 3.809 ( -0.000 -1.851 -2.177) 2.858 4.062 ( 0.000 5.662 5.217) 7.699 4.218 ( 0.000 4.640 5.668) 7.325 4.297 ( 0.000 4.554 -0.094) 4.555 4.585 ( 0.000 11.653 4.427) 12.465 4.729 ( -0.000 3.386 -2.734) 4.352 4.816 ( 0.000 8.180 1.295) 8.281 5.062 ( -0.000 -10.603 2.541) 10.903 5.095 ( -0.000 -3.931 -3.746) 5.430 5.116 ( -0.000 -11.504 -7.303) 13.626 5.276 ( -0.000 0.087 -4.111) 4.112 5.961 ( -0.000 -6.709 -2.331) 7.103 6.206 ( 0.000 -0.596 2.143) 2.225 6.372 ( 0.000 -1.383 1.432) 1.991 6.587 ( -0.000 -4.266 -4.529) 6.222 6.955 ( 0.000 0.667 0.234) 0.707 6.965 ( -0.000 -3.237 -1.504) 3.570 7.332 ( 0.000 16.990 1.159) 17.030 7.590 ( -0.000 -7.813 1.032) 7.881 7.785 ( 0.000 3.413 3.947) 5.218 8.035 ( 0.000 0.421 3.159) 3.187 8.137 ( 0.000 9.234 -2.755) 9.636 8.494 ( -0.000 -3.614 -8.547) 9.280 8.665 ( -0.000 -2.718 -0.642) 2.793 9.292 ( -0.000 -11.386 0.623) 11.403 9.313 ( 0.000 0.217 0.493) 0.539 9.763 ( -0.000 -7.282 -5.314) 9.015 10.133 ( 0.000 -5.366 12.510) 13.613 10.384 ( -0.000 0.132 -10.130) 10.131 11.083 ( -0.000 -0.427 0.209) 0.475 11.537 ( 0.000 1.499 1.412) 2.059 12.376 ( -0.000 -1.294 -4.445) 4.630 ======================= Grid point 8 (6/96) ======================= q-point: (-0.59 -0.01 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 9.539 -3.916 -4.922) 11.426 1.863 ( 8.994 3.480 -9.883) 13.809 2.283 ( 4.370 4.003 -0.393) 5.940 2.325 ( 2.690 11.755 -1.449) 12.146 2.615 ( 5.201 -1.591 2.399) 5.944 3.213 ( -7.720 -20.076 1.595) 21.569 3.291 ( 3.588 5.261 -3.634) 7.332 3.694 ( 0.749 -1.170 -2.460) 2.825 3.705 ( -0.318 2.859 0.036) 2.877 3.818 ( 0.551 10.191 -0.178) 10.207 3.875 ( 5.826 2.183 -6.320) 8.869 4.121 ( -1.728 -7.191 0.576) 7.418 4.254 ( 0.661 1.714 2.901) 3.433 4.311 ( 3.358 -4.926 -3.197) 6.765 4.670 ( 0.760 -2.543 -1.100) 2.873 4.758 ( -0.964 -1.250 -5.607) 5.824 4.861 ( 0.318 -3.207 0.042) 3.223 4.988 ( 1.138 6.269 2.741) 6.937 5.018 ( -2.962 1.823 0.534) 3.519 5.129 ( 0.222 5.747 0.104) 5.752 5.207 ( -0.706 -5.088 -0.047) 5.137 5.867 ( -1.922 -0.727 5.278) 5.664 6.273 ( 3.219 3.527 -1.185) 4.920 6.291 ( -6.481 0.583 2.493) 6.969 6.493 ( -4.494 0.180 -0.507) 4.526 6.827 ( -7.616 -1.190 2.826) 8.210 7.000 ( 4.381 -0.229 0.027) 4.387 7.423 ( 5.948 -16.464 -1.941) 17.612 7.658 ( 2.908 8.184 -0.751) 8.718 7.851 ( 0.612 4.873 -3.242) 5.885 8.087 ( 2.530 0.002 1.499) 2.941 8.177 ( -1.068 -2.629 -7.278) 7.812 8.452 ( 2.274 -1.519 -1.500) 3.119 8.630 ( -2.261 2.862 0.517) 3.683 9.281 ( 3.268 2.662 3.280) 5.341 9.355 ( 5.030 -0.678 2.261) 5.556 9.681 ( 2.136 -0.502 5.515) 5.935 10.078 ( -3.320 1.880 12.888) 13.441 10.354 ( -5.400 3.270 -10.513) 12.263 10.994 ( -10.208 2.627 0.340) 10.546 11.498 ( 0.202 -4.220 2.606) 4.965 12.237 ( -7.177 -5.076 1.910) 8.996 ======================= Grid point 9 (7/96) ======================= q-point: (-0.59 -0.01 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 5.035 -9.054 -12.311) 16.089 2.178 ( 16.878 -5.413 -13.256) 22.134 2.426 ( -5.117 -3.832 -3.652) 7.362 2.587 ( -3.586 -7.443 3.549) 8.992 2.690 ( 4.226 -0.300 1.785) 4.597 2.773 ( 3.223 16.191 2.550) 16.704 3.437 ( -2.357 5.823 -3.053) 6.985 3.620 ( 4.952 -12.661 2.501) 13.824 3.695 ( -0.449 -7.412 -9.074) 11.725 3.850 ( -2.794 -5.286 -1.727) 6.224 3.902 ( 6.207 -3.618 -7.530) 10.408 4.091 ( -1.000 -2.379 -3.200) 4.111 4.197 ( 7.110 -1.487 -5.870) 9.339 4.335 ( 2.623 1.642 -1.837) 3.599 4.638 ( -1.223 -0.886 -4.734) 4.969 4.730 ( 3.730 -8.320 -2.759) 9.526 4.845 ( -0.707 -0.066 3.801) 3.867 4.877 ( -7.648 -2.318 2.329) 8.324 5.092 ( -4.019 -0.238 0.365) 4.042 5.161 ( 3.562 2.263 -0.197) 4.225 5.289 ( 1.358 11.079 4.303) 11.962 5.846 ( -5.636 5.268 9.637) 12.345 6.219 ( -3.483 3.602 3.649) 6.198 6.360 ( -2.169 1.628 -0.705) 2.802 6.477 ( -2.050 4.327 -0.098) 4.789 6.695 ( -5.075 2.976 1.680) 6.119 7.119 ( 8.890 -1.661 0.083) 9.044 7.204 ( 4.341 -14.713 -1.309) 15.396 7.680 ( -1.917 -5.375 -3.159) 6.522 7.874 ( -2.986 -4.886 -3.987) 6.978 8.035 ( 4.637 -1.888 -5.449) 7.400 8.290 ( 3.625 3.387 -3.019) 5.807 8.534 ( 0.369 2.906 -1.913) 3.498 8.629 ( -1.099 4.521 1.277) 4.825 9.346 ( 0.955 0.193 5.456) 5.543 9.452 ( 2.761 -1.155 2.875) 4.151 9.765 ( -0.115 -0.602 12.167) 12.183 10.176 ( 2.341 14.662 10.063) 17.936 10.348 ( -4.989 9.429 -4.324) 11.510 10.917 ( -10.299 13.117 -1.902) 16.786 11.423 ( 5.022 -8.757 0.649) 10.116 11.925 ( -10.104 -8.370 4.896) 14.004 ======================= Grid point 10 (8/96) ======================= q-point: (-0.59 -0.01 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 1.929 -6.743 -6.282) 9.416 1.753 ( -9.564 -21.657 -7.862) 24.947 2.470 ( 6.017 0.404 0.853) 6.090 2.589 ( -2.463 6.418 -0.116) 6.876 2.732 ( -0.638 1.510 -3.584) 3.941 3.210 ( 3.527 11.515 1.804) 12.178 3.251 ( -0.516 -15.895 1.098) 15.941 3.473 ( -0.649 -7.558 2.105) 7.872 3.572 ( -3.539 4.423 -2.753) 6.298 3.784 ( -0.851 -7.016 -0.911) 7.126 3.912 ( -1.281 0.250 -5.997) 6.137 4.008 ( 4.446 -1.181 -3.620) 5.854 4.337 ( 1.538 0.498 0.392) 1.664 4.414 ( 1.003 -3.729 -1.701) 4.219 4.505 ( -0.404 -2.421 1.602) 2.930 4.637 ( -5.881 -1.916 0.743) 6.230 4.745 ( 3.431 0.209 -0.758) 3.520 4.853 ( -0.234 -0.751 0.260) 0.829 4.946 ( -5.322 -3.312 -2.995) 6.947 5.246 ( 0.696 0.519 0.255) 0.905 5.621 ( 11.831 7.645 -0.227) 14.088 5.805 ( -9.340 5.395 5.330) 12.032 6.291 ( 2.695 3.805 3.436) 5.792 6.351 ( -0.223 1.454 -0.214) 1.486 6.424 ( -4.763 -0.581 -2.039) 5.213 6.787 ( 0.020 8.085 -0.115) 8.086 7.050 ( 1.112 -5.602 0.310) 5.720 7.232 ( 3.868 -4.185 1.044) 5.793 7.443 ( 2.938 -14.421 1.002) 14.752 7.773 ( -7.208 4.062 -5.674) 10.033 8.035 ( 0.781 -4.938 -2.583) 5.627 8.376 ( 1.665 1.684 -0.083) 2.370 8.475 ( -4.687 1.148 -1.457) 5.041 8.862 ( 7.838 5.606 -0.871) 9.676 9.288 ( -4.710 -1.115 0.822) 4.910 9.423 ( 0.990 -2.908 3.677) 4.792 9.761 ( 3.863 -0.578 5.231) 6.528 10.434 ( -0.987 10.874 -2.126) 11.124 10.713 ( 6.121 18.494 6.326) 20.482 11.054 ( -5.489 14.898 -0.596) 15.888 11.330 ( 5.521 -12.819 0.488) 13.966 11.583 ( -5.397 -8.803 2.464) 10.616 ======================= Grid point 11 (9/96) ======================= q-point: ( 0.41 -0.01 -0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -6.255 0.000 6.941) 9.343 1.422 ( -10.401 0.000 2.318) 10.656 2.541 ( 1.949 -0.000 -6.121) 6.424 2.707 ( 1.926 0.000 0.597) 2.016 2.764 ( 1.892 -0.000 -6.020) 6.310 2.859 ( -13.355 0.000 14.353) 19.606 3.339 ( -2.126 0.000 1.927) 2.870 3.393 ( -1.165 0.000 2.532) 2.787 3.582 ( -2.124 0.000 2.063) 2.961 3.663 ( -2.394 0.000 3.220) 4.012 3.887 ( -5.861 0.000 0.866) 5.925 3.938 ( -7.252 0.000 0.552) 7.273 4.294 ( -0.947 0.000 0.080) 0.951 4.454 ( 0.773 0.000 5.279) 5.335 4.464 ( 0.141 0.000 1.516) 1.523 4.588 ( 1.249 0.000 0.772) 1.468 4.715 ( -7.621 0.000 -0.475) 7.636 4.823 ( -0.394 -0.000 -2.928) 2.955 4.924 ( 6.627 -0.000 -3.260) 7.386 5.226 ( -1.420 0.000 3.188) 3.490 5.711 ( -4.517 -0.000 -1.250) 4.687 5.972 ( 13.917 -0.000 -5.557) 14.986 6.342 ( -1.776 -0.000 -0.936) 2.007 6.399 ( 2.103 -0.000 -2.099) 2.971 6.461 ( 10.556 -0.000 -3.562) 11.141 6.898 ( -0.297 -0.000 -1.154) 1.191 7.025 ( -5.562 0.000 7.318) 9.192 7.071 ( 0.244 -0.000 0.025) 0.245 7.335 ( -4.875 -0.000 -2.298) 5.390 7.721 ( -1.153 0.000 5.666) 5.782 7.971 ( -0.989 -0.000 -3.151) 3.302 8.371 ( -5.137 0.000 2.098) 5.549 8.459 ( 2.704 0.000 0.825) 2.827 8.997 ( -4.251 -0.000 -8.707) 9.689 9.261 ( 7.639 0.000 2.665) 8.090 9.463 ( 5.732 -0.000 -2.752) 6.358 9.860 ( 5.761 -0.000 -4.759) 7.472 10.546 ( -0.709 -0.000 -1.999) 2.121 11.017 ( -0.378 -0.000 -2.391) 2.421 11.122 ( -6.433 0.000 3.963) 7.556 11.255 ( 4.731 -0.000 0.880) 4.813 11.474 ( 8.195 -0.000 -0.757) 8.230 ======================= Grid point 12 (10/96) ======================= q-point: ( 0.41 -0.01 -0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( -12.657 7.193 10.714) 18.076 1.521 ( -5.903 22.471 16.873) 28.714 2.299 ( -15.398 -0.534 8.344) 17.522 2.657 ( 2.337 -4.179 -0.758) 4.848 2.723 ( 0.122 -0.162 -2.568) 2.576 3.065 ( -7.136 1.145 6.550) 9.754 3.134 ( -0.057 4.474 -0.145) 4.477 3.456 ( -0.155 5.154 4.390) 6.772 3.490 ( -1.778 -2.176 7.121) 7.656 3.708 ( -6.275 6.414 4.401) 9.994 3.757 ( -4.112 2.176 1.590) 4.916 3.836 ( -3.196 5.860 3.021) 7.327 4.297 ( -6.877 -9.262 2.034) 11.714 4.315 ( -3.056 3.350 0.182) 4.539 4.432 ( -3.603 5.565 7.643) 10.117 4.571 ( -6.247 0.825 0.251) 6.306 4.712 ( -2.703 4.242 9.057) 10.360 4.884 ( 7.333 4.307 -4.146) 9.461 5.095 ( 3.763 4.316 -6.104) 8.370 5.223 ( 3.946 -3.529 3.382) 6.282 5.605 ( 0.944 -8.134 -5.974) 10.136 6.141 ( 8.597 -5.551 -7.735) 12.828 6.332 ( 0.406 -0.838 2.040) 2.243 6.397 ( 1.882 -4.334 -4.578) 6.580 6.654 ( 9.952 -6.240 -6.081) 13.227 6.785 ( 3.684 -3.773 0.102) 5.274 6.958 ( -4.935 4.411 2.131) 6.954 7.146 ( -5.650 1.607 -1.744) 6.127 7.344 ( -2.132 15.302 4.091) 15.983 7.769 ( 4.196 1.338 5.582) 7.111 7.939 ( -5.625 1.562 -1.717) 6.085 8.265 ( -5.336 0.319 3.002) 6.131 8.518 ( 3.581 -0.385 0.216) 3.608 8.801 ( -8.796 -3.258 -7.503) 12.012 9.466 ( 11.384 -1.939 -0.017) 11.548 9.560 ( 2.657 -2.669 -6.328) 7.364 9.974 ( 4.491 1.375 -12.258) 13.127 10.415 ( -0.901 -9.433 1.078) 9.537 10.685 ( -5.476 -15.896 -3.155) 17.106 11.124 ( 5.726 -12.847 4.131) 14.660 11.265 ( -0.260 7.369 -1.559) 7.536 11.858 ( 12.471 11.149 -5.223) 17.525 ======================= Grid point 13 (11/96) ======================= q-point: ( 0.41 -0.01 -0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -6.791 15.672 11.302) 20.481 1.523 ( -16.804 8.211 16.588) 24.999 2.421 ( 3.094 4.318 5.647) 7.752 2.591 ( -1.658 -7.964 0.312) 8.141 2.669 ( -4.969 1.176 -3.235) 6.045 2.685 ( -6.552 8.755 4.692) 11.899 3.288 ( -4.549 -3.953 6.987) 9.227 3.535 ( 2.724 14.168 -0.477) 14.435 3.626 ( 1.470 4.239 3.979) 5.997 3.639 ( -3.667 4.024 7.652) 9.391 3.877 ( 2.875 9.255 3.747) 10.391 3.962 ( -6.083 -5.580 2.189) 8.540 4.065 ( 1.277 9.079 2.686) 9.554 4.258 ( -5.496 2.280 3.084) 6.702 4.457 ( -2.827 4.356 8.114) 9.633 4.629 ( -3.255 12.735 1.573) 13.238 4.695 ( -2.827 2.071 5.105) 6.192 5.109 ( 6.737 -0.333 -3.507) 7.602 5.200 ( 4.689 -8.496 4.691) 10.778 5.203 ( -1.314 5.286 -9.005) 10.524 5.408 ( 0.844 -14.170 -7.410) 16.013 6.102 ( 2.217 -8.570 -7.226) 11.427 6.269 ( -3.207 -1.639 4.475) 5.744 6.369 ( 4.432 -4.173 -2.465) 6.567 6.637 ( 5.024 -6.339 -4.641) 9.325 6.919 ( 9.232 -2.658 -5.077) 10.866 6.959 ( -4.319 4.541 1.326) 6.405 7.112 ( -3.607 7.751 -0.288) 8.554 7.622 ( 1.847 9.232 6.408) 11.389 7.787 ( -6.150 -1.584 5.598) 8.465 7.931 ( 1.448 7.484 -4.756) 8.985 8.128 ( -6.903 -1.606 1.187) 7.186 8.561 ( -0.958 -1.184 -5.205) 5.423 8.658 ( 0.476 0.384 -0.376) 0.718 9.410 ( -4.214 -5.735 -2.891) 7.682 9.547 ( 5.167 -11.101 -4.502) 13.046 9.927 ( -4.679 -6.415 -6.152) 10.045 10.290 ( 3.999 -9.277 6.756) 12.153 10.372 ( 0.862 -6.420 -9.075) 11.150 11.049 ( 7.738 -6.614 2.803) 10.558 11.430 ( 1.377 6.964 -1.537) 7.263 12.254 ( 9.307 4.934 -8.575) 13.583 ======================= Grid point 14 (12/96) ======================= q-point: (-0.17 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -0.000 -10.400 -20.731) 23.193 0.696 ( -0.000 -18.043 -16.904) 24.724 1.373 ( -0.000 -40.446 -27.966) 49.173 2.752 ( 0.000 4.649 7.691) 8.987 2.771 ( 0.000 5.216 2.783) 5.912 2.772 ( 0.000 11.425 -2.105) 11.617 3.172 ( -0.000 2.030 -7.521) 7.790 3.334 ( -0.000 -5.489 -8.609) 10.210 3.374 ( -0.000 -11.593 2.021) 11.768 3.409 ( -0.000 -12.262 -2.470) 12.509 3.693 ( -0.000 -4.465 -6.197) 7.638 3.723 ( -0.000 -6.703 -3.291) 7.467 3.791 ( -0.000 -6.171 -8.696) 10.663 4.206 ( 0.000 9.795 1.852) 9.968 4.321 ( -0.000 -7.035 -2.178) 7.364 4.394 ( -0.000 6.222 -3.517) 7.147 4.634 ( 0.000 -4.101 6.875) 8.006 4.963 ( -0.000 -19.438 2.656) 19.619 5.162 ( -0.000 2.255 -15.036) 15.204 5.382 ( 0.000 2.699 5.176) 5.837 5.783 ( 0.000 8.406 4.329) 9.455 6.122 ( -0.000 -0.584 -3.844) 3.888 6.381 ( 0.000 11.508 -3.275) 11.965 6.566 ( 0.000 5.182 3.539) 6.275 6.808 ( -0.000 -1.875 -0.530) 1.949 6.909 ( 0.000 5.572 3.668) 6.671 7.054 ( 0.000 0.142 0.775) 0.788 7.255 ( 0.000 2.400 3.464) 4.214 7.367 ( -0.000 -6.394 1.233) 6.512 7.667 ( -0.000 0.436 -1.309) 1.380 7.959 ( 0.000 -13.510 15.234) 20.362 8.055 ( 0.000 1.326 0.056) 1.327 8.563 ( -0.000 -8.304 3.047) 8.845 8.656 ( 0.000 -0.489 4.129) 4.158 9.538 ( 0.000 15.651 -8.657) 17.886 9.872 ( -0.000 0.877 -4.104) 4.196 10.027 ( 0.000 13.532 3.528) 13.985 10.432 ( 0.000 0.312 3.908) 3.920 10.684 ( 0.000 11.956 4.579) 12.803 11.167 ( -0.000 -1.833 0.726) 1.971 11.375 ( -0.000 5.873 -7.662) 9.654 12.493 ( 0.000 -9.842 16.331) 19.067 ======================= Grid point 15 (13/96) ======================= q-point: (-0.17 -0.03 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 16.506 -0.000 -14.922) 22.251 0.654 ( 9.244 -0.000 -22.638) 24.453 1.294 ( 33.827 -0.000 -29.273) 44.734 2.808 ( -1.961 0.000 3.006) 3.589 2.825 ( 1.174 0.000 9.072) 9.147 2.973 ( 0.903 -0.000 -2.471) 2.631 3.190 ( 0.118 -0.000 -3.741) 3.742 3.209 ( 0.810 0.000 1.981) 2.140 3.261 ( 3.522 -0.000 -11.981) 12.488 3.369 ( 6.690 -0.000 -6.440) 9.286 3.622 ( 0.512 -0.000 -2.872) 2.917 3.680 ( 4.125 -0.000 -0.093) 4.126 3.916 ( 11.135 -0.000 -8.042) 13.736 4.219 ( 1.681 -0.000 -0.376) 1.722 4.419 ( -3.821 -0.000 -5.505) 6.701 4.473 ( 0.890 0.000 2.367) 2.529 4.658 ( 5.726 0.000 6.695) 8.809 4.735 ( 6.742 0.000 1.509) 6.909 5.142 ( -3.969 -0.000 -13.825) 14.384 5.356 ( -5.402 0.000 4.153) 6.813 5.834 ( -2.749 0.000 3.875) 4.751 6.187 ( 5.830 -0.000 -3.804) 6.961 6.437 ( -9.093 -0.000 -4.569) 10.177 6.591 ( -2.617 0.000 4.067) 4.836 6.837 ( 3.928 -0.000 0.457) 3.955 6.894 ( -8.741 0.000 -0.097) 8.741 7.079 ( 1.802 0.000 0.848) 1.992 7.092 ( 0.649 -0.000 -0.223) 0.686 7.186 ( -13.707 0.000 7.549) 15.649 7.666 ( -2.145 -0.000 -4.818) 5.274 7.870 ( 9.970 0.000 4.832) 11.079 8.157 ( 2.539 0.000 2.410) 3.501 8.591 ( 1.536 0.000 5.881) 6.078 8.773 ( 14.437 0.000 11.326) 18.349 9.711 ( -11.535 0.000 -2.148) 11.733 9.798 ( -3.887 0.000 3.572) 5.279 10.247 ( 3.663 0.000 11.546) 12.113 10.415 ( 4.305 -0.000 -0.565) 4.342 10.906 ( 0.431 0.000 1.887) 1.936 11.034 ( 0.707 0.000 2.438) 2.538 11.615 ( -7.878 0.000 1.872) 8.098 11.890 ( -17.314 -0.000 -9.364) 19.684 ======================= Grid point 16 (14/96) ======================= q-point: (-0.17 -0.03 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.120 ( 21.058 12.068 1.595) 24.323 1.236 ( 11.258 23.378 -11.520) 28.389 2.035 ( 27.570 7.911 -15.923) 32.806 2.687 ( -1.936 -6.589 2.987) 7.489 2.822 ( 0.201 0.559 5.707) 5.738 2.942 ( 1.254 -2.397 -5.164) 5.830 3.180 ( 3.831 -0.723 2.681) 4.731 3.333 ( 2.102 1.320 -6.195) 6.673 3.379 ( -0.100 8.750 -4.563) 9.869 3.615 ( 5.648 8.862 -4.600) 11.471 3.777 ( 5.678 6.562 2.508) 9.033 3.831 ( 9.487 3.785 2.304) 10.471 4.185 ( 12.972 0.601 -7.868) 15.184 4.293 ( 1.839 -2.861 -3.214) 4.680 4.361 ( 2.233 8.737 0.399) 9.027 4.563 ( 4.972 -3.632 -5.133) 8.016 4.623 ( 3.619 0.360 5.044) 6.219 4.909 ( -5.701 0.236 -2.759) 6.338 5.106 ( -4.358 0.207 -1.935) 4.773 5.256 ( -2.903 6.615 4.550) 8.538 5.700 ( -2.720 -7.467 3.532) 8.697 6.229 ( -6.864 -5.030 1.768) 8.691 6.304 ( 3.444 -1.729 -1.028) 3.988 6.476 ( -3.135 -4.725 3.020) 6.424 6.714 ( -3.595 -4.490 0.392) 5.765 6.810 ( -15.366 -3.266 2.532) 15.912 6.937 ( 3.699 2.886 -0.082) 4.693 7.182 ( 4.951 3.564 2.037) 6.431 7.278 ( 4.620 9.933 -2.863) 11.323 7.675 ( -4.241 6.341 -3.632) 8.449 8.036 ( 5.046 1.126 6.321) 8.166 8.207 ( 3.048 0.890 -2.664) 4.145 8.544 ( -4.762 -0.647 2.439) 5.389 9.004 ( 10.995 -3.475 13.455) 17.720 9.427 ( -13.136 -2.442 -3.077) 13.711 9.638 ( -3.129 -4.241 1.151) 5.394 10.166 ( -9.843 -0.298 6.950) 12.053 10.416 ( 4.588 -13.145 0.562) 13.934 10.694 ( 1.280 -15.257 -1.831) 15.419 11.036 ( -6.917 -18.988 -4.896) 20.793 11.266 ( 0.788 9.996 -0.608) 10.046 11.928 ( -15.325 14.817 1.935) 21.404 ======================= Grid point 17 (15/96) ======================= q-point: (-0.17 -0.03 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.679 ( 10.993 11.681 1.670) 16.127 1.879 ( 13.179 14.343 -8.281) 21.165 2.491 ( 4.664 -3.366 7.066) 9.111 2.600 ( 0.669 5.093 -0.575) 5.168 2.844 ( 2.425 -0.025 0.133) 2.429 2.907 ( -2.952 1.471 -3.769) 5.008 3.256 ( 8.662 -9.166 -3.197) 13.010 3.485 ( 2.590 15.303 1.576) 15.601 3.617 ( 0.925 13.150 -2.933) 13.505 3.818 ( 2.345 1.814 -0.729) 3.053 4.003 ( 6.809 5.616 1.911) 9.030 4.135 ( 3.194 5.779 4.924) 8.236 4.240 ( 5.975 -2.593 -1.985) 6.809 4.482 ( 4.232 -0.213 -2.163) 4.757 4.508 ( 6.873 2.367 2.353) 7.641 4.656 ( 1.955 2.226 -6.254) 6.920 4.743 ( -5.839 5.732 -0.888) 8.230 4.820 ( 1.876 6.715 1.323) 7.097 4.957 ( 0.842 -4.304 -3.301) 5.489 5.286 ( -5.637 -0.360 3.614) 6.706 5.477 ( 0.156 -11.281 1.261) 11.352 5.804 ( -15.866 -10.705 1.664) 19.211 6.329 ( -0.958 -5.074 1.777) 5.460 6.364 ( -10.596 -3.525 2.294) 11.400 6.402 ( 3.391 -1.444 0.767) 3.765 6.648 ( -1.658 -5.057 -0.229) 5.327 7.185 ( 5.667 11.526 -2.056) 13.007 7.352 ( -0.312 5.772 1.391) 5.946 7.639 ( 13.027 6.468 0.250) 14.546 7.761 ( -3.326 13.890 -0.005) 14.283 8.146 ( 2.373 3.402 3.219) 5.250 8.299 ( 5.264 -0.769 -2.364) 5.821 8.396 ( -6.025 -3.261 1.104) 6.940 8.952 ( -2.762 -14.077 13.077) 19.411 9.251 ( -0.751 3.002 -4.072) 5.114 9.554 ( -3.167 2.640 -0.145) 4.126 9.939 ( -11.311 -0.301 1.404) 11.402 10.069 ( -3.125 -22.490 -9.793) 24.728 10.346 ( -4.883 -13.399 -1.585) 14.349 10.641 ( 3.096 -16.998 -0.538) 17.286 11.526 ( 5.075 9.464 -0.106) 10.739 11.842 ( -12.494 6.004 2.048) 14.013 ======================= Grid point 18 (16/96) ======================= q-point: (-0.17 -0.03 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -1.791 6.880 1.712) 7.312 2.198 ( 7.699 -5.022 -6.775) 11.419 2.413 ( -4.213 -4.776 -1.653) 6.580 2.463 ( -1.364 -8.343 0.458) 8.466 2.872 ( -8.994 7.347 0.577) 11.628 3.101 ( -0.922 14.461 5.860) 15.631 3.240 ( 4.160 -0.728 5.598) 7.012 3.665 ( 7.471 -16.796 8.120) 20.096 3.832 ( -5.197 8.835 -3.912) 10.971 3.913 ( 1.748 7.710 -5.599) 9.687 4.030 ( -6.357 -0.929 1.283) 6.551 4.204 ( 3.926 -4.116 -8.816) 10.492 4.336 ( -3.298 1.376 4.328) 5.613 4.494 ( 1.247 -1.900 0.962) 2.468 4.584 ( 1.321 0.046 4.312) 4.510 4.714 ( 5.473 -2.239 -0.590) 5.943 4.834 ( -1.737 10.490 -0.142) 10.634 4.976 ( -3.021 0.865 3.077) 4.398 4.993 ( 0.020 0.183 -1.379) 1.392 5.081 ( -0.057 -5.116 -0.659) 5.159 5.336 ( -7.495 -3.379 0.231) 8.225 5.469 ( 10.639 -0.621 -3.813) 11.319 6.162 ( -4.513 1.472 -0.680) 4.795 6.286 ( 4.291 -0.946 1.273) 4.575 6.472 ( -2.774 -3.176 1.709) 4.550 6.529 ( 4.309 -1.169 -0.757) 4.529 7.312 ( -9.331 1.725 -0.886) 9.530 7.480 ( 6.276 4.278 -2.840) 8.109 7.909 ( -5.170 11.652 9.689) 16.012 8.079 ( -3.904 9.120 5.502) 11.344 8.176 ( -0.070 -0.578 -1.475) 1.586 8.240 ( 0.962 -3.556 4.412) 5.748 8.423 ( 8.803 0.627 -1.841) 9.016 8.535 ( -2.299 -16.899 8.616) 19.107 9.372 ( -1.448 4.825 -9.044) 10.352 9.575 ( -7.001 0.223 -6.451) 9.523 9.630 ( 2.711 -5.271 -8.701) 10.528 9.752 ( -5.674 1.689 -2.667) 6.493 10.192 ( 4.361 -0.631 4.057) 5.990 10.455 ( 9.438 -13.499 -0.543) 16.480 11.691 ( -8.632 1.842 1.581) 8.967 11.834 ( 9.470 5.739 -0.122) 11.074 ======================= Grid point 20 (17/96) ======================= q-point: (-0.17 -0.03 -0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.794 ( -10.376 -10.615 -2.770) 15.101 1.821 ( -13.131 -20.042 -2.563) 24.097 2.326 ( -2.283 4.830 -0.535) 5.370 2.501 ( -1.681 6.866 3.196) 7.758 2.811 ( -10.240 6.228 0.635) 12.002 3.105 ( 2.081 -16.729 0.578) 16.868 3.256 ( 1.578 -20.013 -6.904) 21.229 3.487 ( -0.559 10.917 6.823) 12.886 3.740 ( -4.702 -5.460 -0.620) 7.232 3.845 ( -9.303 -0.846 -3.113) 9.847 3.992 ( 0.108 -9.543 -2.142) 9.781 4.054 ( -6.318 -2.886 1.373) 7.080 4.184 ( -6.038 0.847 0.807) 6.150 4.442 ( -4.952 -2.752 -4.393) 7.169 4.514 ( 0.209 -15.435 3.430) 15.813 4.690 ( 0.464 -3.112 -5.733) 6.540 4.873 ( 4.356 2.087 -5.189) 7.089 4.929 ( -2.791 -6.726 1.391) 7.414 5.014 ( 5.510 -1.115 0.304) 5.630 5.185 ( 1.464 14.417 6.719) 15.973 5.376 ( 3.190 5.874 2.892) 7.283 5.856 ( 10.622 11.384 0.409) 15.575 6.216 ( 1.186 6.230 0.261) 6.347 6.302 ( -5.465 -2.145 -0.676) 5.910 6.491 ( 9.165 5.168 4.927) 11.618 6.670 ( 7.530 3.022 -1.936) 8.342 7.127 ( -8.902 -0.903 -0.510) 8.963 7.507 ( -3.631 -13.826 2.651) 14.539 7.671 ( -4.112 -8.616 -4.892) 10.727 7.877 ( -9.882 -1.946 0.344) 10.077 8.156 ( -3.977 -1.857 0.862) 4.473 8.231 ( 0.169 -1.119 7.766) 7.848 8.508 ( 7.927 0.574 3.303) 8.607 8.693 ( 2.508 10.284 8.881) 13.817 9.258 ( -3.992 2.764 -11.393) 12.385 9.528 ( -6.019 1.695 0.111) 6.254 9.772 ( 4.190 10.351 -7.360) 13.375 9.901 ( -0.969 14.502 -0.456) 14.541 10.357 ( 7.705 0.538 5.756) 9.633 10.606 ( 18.144 1.497 -4.558) 18.768 11.551 ( -4.241 -2.681 0.424) 5.035 12.138 ( 12.579 2.451 1.928) 12.960 ======================= Grid point 21 (18/96) ======================= q-point: (-0.17 -0.03 -0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -17.166 -19.137 -3.718) 25.975 1.264 ( -13.287 -17.760 -7.924) 23.553 2.188 ( -3.572 -28.312 -14.306) 31.922 2.599 ( 0.557 1.963 0.981) 2.264 2.660 ( -5.168 4.612 0.969) 6.994 2.745 ( -6.537 4.963 3.065) 8.762 3.172 ( 1.310 -2.208 -4.405) 5.099 3.507 ( -6.238 -5.584 -5.345) 9.933 3.557 ( 3.018 -8.201 2.185) 9.008 3.622 ( -3.406 -7.247 2.415) 8.364 3.778 ( 0.497 -7.823 -5.160) 9.385 3.904 ( -6.960 -0.181 -4.133) 8.097 4.068 ( -0.611 -14.468 1.554) 14.564 4.168 ( -8.237 -1.945 -4.951) 9.805 4.325 ( -2.292 1.555 -5.731) 6.365 4.575 ( -1.856 -12.372 -2.057) 12.679 4.703 ( 0.467 -5.095 4.579) 6.866 5.033 ( 6.254 1.687 -8.585) 10.755 5.192 ( 5.055 1.865 2.233) 5.833 5.371 ( -2.276 -4.033 7.246) 8.600 5.538 ( 1.468 13.599 5.016) 14.569 6.174 ( -0.638 4.527 -0.476) 4.596 6.196 ( -2.068 4.752 -1.555) 5.411 6.410 ( 3.393 7.117 1.644) 8.054 6.724 ( 5.250 5.416 4.064) 8.568 6.933 ( -4.565 -5.569 -0.809) 7.246 6.996 ( 12.253 7.032 2.183) 14.295 7.122 ( -4.196 -5.968 0.579) 7.318 7.505 ( 1.502 -10.344 -4.497) 11.379 7.725 ( -5.943 1.226 -1.640) 6.286 8.051 ( -1.131 -3.578 2.872) 4.725 8.163 ( -3.281 -1.582 7.168) 8.041 8.628 ( 3.628 -1.095 3.689) 5.289 8.760 ( -5.611 0.979 9.368) 10.964 9.375 ( -4.005 9.883 -7.142) 12.835 9.583 ( 5.487 9.041 -2.044) 10.772 9.953 ( -7.458 11.649 -1.690) 13.935 10.224 ( 2.214 15.058 0.425) 15.225 10.516 ( 4.639 2.965 5.237) 7.598 11.001 ( 11.156 5.247 -2.333) 12.547 11.424 ( 0.167 -6.091 -1.288) 6.228 12.405 ( 12.858 -1.457 6.306) 14.395 ======================= Grid point 22 (19/96) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 17.068 12.654) 21.247 1.143 ( 0.000 25.831 3.337) 26.045 2.162 ( 0.000 33.541 18.644) 38.374 2.589 ( -0.000 -9.790 -5.068) 11.024 2.611 ( -0.000 0.670 -2.234) 2.333 2.683 ( -0.000 -5.174 -1.465) 5.378 3.165 ( 0.000 1.490 0.422) 1.549 3.438 ( 0.000 5.094 7.755) 9.279 3.589 ( 0.000 3.988 2.139) 4.525 3.626 ( 0.000 12.655 -2.826) 12.967 3.785 ( 0.000 4.129 4.811) 6.340 3.821 ( 0.000 6.253 9.084) 11.028 4.064 ( -0.000 -2.741 1.248) 3.012 4.071 ( 0.000 18.591 -0.674) 18.603 4.302 ( 0.000 -1.473 6.470) 6.636 4.552 ( 0.000 13.898 1.234) 13.952 4.716 ( -0.000 3.986 -5.750) 6.997 5.109 ( 0.000 -3.103 8.514) 9.062 5.236 ( -0.000 3.346 -2.260) 4.038 5.337 ( -0.000 1.877 -6.414) 6.683 5.554 ( -0.000 -14.766 -5.383) 15.717 6.136 ( 0.000 0.805 4.092) 4.170 6.196 ( -0.000 -9.830 -1.006) 9.882 6.448 ( -0.000 -6.226 -1.156) 6.332 6.788 ( -0.000 -6.384 -4.164) 7.622 6.884 ( 0.000 5.492 0.810) 5.552 7.082 ( 0.000 4.789 -0.374) 4.803 7.136 ( -0.000 -8.152 -2.957) 8.672 7.528 ( 0.000 9.191 4.539) 10.251 7.648 ( 0.000 -1.856 1.146) 2.181 8.020 ( -0.000 -2.148 0.617) 2.234 8.134 ( -0.000 6.989 -12.384) 14.220 8.671 ( -0.000 0.998 -5.390) 5.481 8.694 ( -0.000 4.015 -5.819) 7.070 9.319 ( 0.000 -7.224 9.358) 11.822 9.666 ( -0.000 -22.424 -1.447) 22.470 9.851 ( 0.000 -0.919 5.119) 5.201 10.245 ( -0.000 -16.498 -0.144) 16.499 10.568 ( -0.000 -1.362 -6.563) 6.703 11.112 ( -0.000 -3.067 -0.169) 3.071 11.435 ( 0.000 4.851 2.906) 5.655 12.549 ( -0.000 -1.909 -8.707) 8.914 ======================= Grid point 23 (20/96) ======================= q-point: ( 0.24 -0.04 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( 17.818 15.977 5.703) 24.602 1.691 ( 3.904 23.737 -3.400) 24.295 2.308 ( -0.270 -3.168 1.121) 3.372 2.447 ( 3.311 -8.202 -5.876) 10.619 2.642 ( 6.351 -5.172 1.414) 8.312 3.117 ( 0.252 29.476 2.715) 29.602 3.270 ( 1.652 10.700 0.581) 10.843 3.502 ( -2.600 -9.716 3.919) 10.795 3.599 ( 7.027 4.164 4.545) 9.347 3.765 ( -0.332 3.484 -3.371) 4.859 3.915 ( 5.965 3.439 -3.583) 7.762 3.996 ( -0.077 12.013 2.284) 12.229 4.112 ( 2.083 -1.621 5.051) 5.699 4.302 ( 7.237 3.141 6.317) 10.107 4.542 ( -1.309 20.101 -0.243) 20.145 4.729 ( -3.281 4.385 0.369) 5.489 4.859 ( 3.545 9.052 -0.994) 9.772 4.976 ( -5.023 -4.359 2.497) 7.104 5.119 ( -3.878 -5.088 -2.265) 6.786 5.223 ( -2.074 -14.136 -5.928) 15.468 5.392 ( 1.317 -5.171 -4.422) 6.930 5.968 ( -1.593 -12.023 -0.189) 12.130 6.205 ( 4.025 2.344 1.670) 4.948 6.285 ( -4.834 -5.145 0.867) 7.113 6.628 ( -4.888 -4.463 -5.077) 8.342 6.855 ( -9.660 -6.819 1.832) 11.965 6.994 ( 4.423 0.918 0.197) 4.522 7.380 ( 6.019 18.422 -0.200) 19.381 7.647 ( 3.987 -4.567 2.643) 6.613 7.712 ( 2.917 7.972 1.287) 8.586 8.047 ( 5.643 -2.182 1.532) 6.241 8.260 ( -1.632 7.181 -9.483) 12.006 8.632 ( -4.540 -1.160 -4.527) 6.516 8.712 ( 0.245 -4.524 -8.669) 9.781 9.203 ( 0.917 -8.199 9.983) 12.951 9.377 ( 8.386 -8.097 1.460) 11.748 9.831 ( -1.231 -2.064 4.847) 5.410 9.897 ( -1.163 -16.469 1.785) 16.607 10.505 ( -6.050 0.987 -7.810) 9.928 10.931 ( -12.798 -2.335 4.311) 13.705 11.497 ( 1.322 1.161 0.874) 1.964 12.362 ( -9.149 -5.299 -2.860) 10.953 ======================= Grid point 24 (21/96) ======================= q-point: ( 0.24 -0.04 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.908 ( 4.618 1.612 -6.140) 7.850 2.211 ( 12.810 12.598 1.411) 18.022 2.309 ( -3.006 7.599 4.640) 9.397 2.439 ( 2.803 3.192 -4.838) 6.439 2.699 ( 7.595 -4.464 0.901) 8.856 3.092 ( -1.348 -20.434 -4.596) 20.988 3.341 ( -4.670 6.829 -2.644) 8.686 3.710 ( 3.152 1.579 7.525) 8.310 3.786 ( -0.446 10.523 -7.959) 13.201 3.865 ( 7.902 5.622 0.642) 9.719 3.950 ( -2.209 -7.301 5.259) 9.265 4.204 ( 8.531 2.749 -8.822) 12.576 4.251 ( -0.295 8.329 3.810) 9.163 4.451 ( 4.414 -1.734 -2.725) 5.470 4.677 ( -4.297 0.101 -0.562) 4.335 4.788 ( -1.218 3.335 0.013) 3.550 4.804 ( -1.025 -6.775 2.167) 7.187 4.957 ( -3.084 5.825 -2.882) 7.194 5.013 ( -2.999 -2.348 0.114) 3.811 5.079 ( 2.720 0.689 -0.888) 2.943 5.248 ( 1.053 -5.162 0.883) 5.342 5.683 ( -8.046 -5.293 3.995) 10.426 6.134 ( -2.107 -1.807 2.142) 3.506 6.356 ( 0.988 1.737 -0.866) 2.178 6.435 ( -3.228 1.094 -2.683) 4.338 6.634 ( -5.911 -0.375 2.001) 6.252 7.126 ( 8.620 -0.635 0.387) 8.652 7.538 ( 1.333 -11.587 1.985) 11.831 7.788 ( 5.546 2.337 -7.370) 9.515 7.950 ( 5.431 4.388 -1.487) 7.139 8.120 ( 4.956 -2.269 2.411) 5.960 8.319 ( -4.033 5.381 -9.922) 11.986 8.531 ( -1.852 3.243 -6.142) 7.188 8.567 ( -4.393 -1.920 -0.193) 4.798 9.279 ( 6.611 4.899 11.625) 14.243 9.438 ( 7.394 -6.159 -2.543) 9.953 9.633 ( 3.445 -9.118 6.174) 11.538 9.744 ( -6.255 3.199 9.990) 12.213 10.365 ( -10.459 1.789 -6.818) 12.613 10.678 ( -12.856 8.186 4.693) 15.947 11.549 ( 5.649 -2.809 -1.180) 6.418 12.034 ( -10.287 -8.001 0.641) 13.048 ======================= Grid point 25 (22/96) ======================= q-point: ( 0.24 -0.04 -0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -4.550 -6.823 -7.574) 11.164 2.157 ( -14.208 -9.639 7.453) 18.717 2.513 ( 2.352 4.368 -1.305) 5.130 2.601 ( 1.171 -7.692 -4.763) 9.123 2.768 ( 6.970 0.117 -0.636) 6.999 2.871 ( 2.524 8.324 -3.325) 9.313 3.382 ( -5.038 6.204 -0.667) 8.020 3.551 ( -0.577 -16.123 7.440) 17.766 3.658 ( -3.420 -12.580 5.416) 14.117 3.900 ( -6.589 2.521 -8.134) 10.768 4.070 ( 2.334 1.890 -4.450) 5.369 4.156 ( -2.951 -6.443 -3.996) 8.136 4.337 ( -1.494 -0.548 2.120) 2.650 4.482 ( 4.146 -0.776 -1.603) 4.512 4.627 ( -5.793 1.889 -4.098) 7.344 4.657 ( -0.354 -6.962 2.543) 7.420 4.729 ( -5.083 -4.355 1.631) 6.890 4.838 ( 1.189 -3.197 2.040) 3.975 5.016 ( -2.877 1.806 -3.090) 4.592 5.201 ( 2.276 3.090 1.879) 4.273 5.462 ( 11.905 9.562 -1.700) 15.364 5.572 ( -2.768 7.662 5.008) 9.563 6.169 ( 6.317 1.943 1.993) 6.903 6.321 ( -0.445 2.168 -0.867) 2.378 6.502 ( -4.175 1.066 -3.608) 5.620 6.626 ( 0.432 7.078 0.982) 7.159 7.244 ( 1.694 -10.189 0.193) 10.331 7.284 ( 4.429 -7.603 1.613) 8.945 7.704 ( -0.114 -12.009 -2.256) 12.220 7.886 ( -7.770 -5.229 -5.535) 10.879 8.152 ( 1.239 -2.236 -1.111) 2.787 8.330 ( -0.716 3.383 -0.871) 3.566 8.445 ( -8.404 2.001 1.391) 8.750 8.805 ( 9.879 8.999 -6.662) 14.932 9.312 ( -4.581 -0.461 -2.190) 5.098 9.447 ( 6.500 -6.479 2.648) 9.552 9.709 ( 11.368 -2.378 3.034) 12.004 9.987 ( 4.441 23.413 16.513) 28.993 10.335 ( -3.695 12.265 -4.248) 13.496 10.746 ( -6.356 15.350 1.694) 16.700 11.582 ( 5.204 -9.494 -2.700) 11.158 11.696 ( -3.519 -7.818 2.203) 8.852 ======================= Grid point 26 (23/96) ======================= q-point: ( 0.24 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -10.891 -20.829 5.351) 24.106 1.534 ( -20.345 -7.786 -5.210) 22.398 2.468 ( -13.033 1.640 7.163) 14.962 2.635 ( 3.317 3.950 -6.093) 7.983 2.813 ( 0.727 -1.806 -5.805) 6.123 3.000 ( -6.647 -2.768 8.574) 11.196 3.214 ( 1.036 -2.914 -1.011) 3.254 3.382 ( -0.698 -6.586 4.834) 8.199 3.447 ( -8.173 6.224 3.731) 10.930 3.696 ( -4.446 -9.094 3.480) 10.704 3.922 ( -7.973 -2.547 -5.875) 10.226 4.028 ( -8.180 -4.552 -3.752) 10.085 4.302 ( -0.504 2.405 3.842) 4.560 4.397 ( -4.043 -7.953 -0.708) 8.949 4.421 ( -6.103 -5.129 6.856) 10.514 4.609 ( 1.704 -3.137 2.446) 4.327 4.728 ( -4.237 6.745 -0.349) 7.973 4.809 ( 1.173 2.295 -5.962) 6.495 5.035 ( 1.185 2.233 1.783) 3.094 5.207 ( 1.986 -6.806 -0.645) 7.119 5.664 ( 0.295 7.121 -1.233) 7.233 5.984 ( 15.721 7.151 -2.726) 17.485 6.387 ( -1.368 0.903 -3.366) 3.744 6.414 ( 2.562 2.329 -2.012) 4.005 6.476 ( 12.065 4.336 -2.080) 12.988 6.746 ( -2.058 5.229 3.172) 6.453 7.001 ( -2.713 -5.888 1.514) 6.658 7.211 ( -0.512 -9.690 1.287) 9.789 7.470 ( -3.958 -8.974 -2.435) 10.106 7.626 ( -6.561 -1.142 3.581) 7.562 8.086 ( -0.452 -2.396 -4.240) 4.891 8.316 ( -7.488 0.760 2.414) 7.904 8.441 ( 4.924 1.476 -0.355) 5.152 9.141 ( 8.099 5.382 -6.677) 11.796 9.220 ( -3.212 -0.082 -2.760) 4.235 9.514 ( 8.455 -1.444 -0.933) 8.628 9.931 ( 13.056 -0.320 -2.285) 13.258 10.458 ( 0.018 15.131 -0.352) 15.135 10.686 ( 3.212 19.510 5.957) 20.651 10.964 ( -0.509 15.924 2.306) 16.098 11.310 ( -3.136 -12.246 0.576) 12.654 11.666 ( 10.988 -11.823 -0.898) 16.166 ======================= Grid point 27 (24/96) ======================= q-point: ( 0.24 -0.04 -0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -14.061 0.000 13.328) 19.374 1.039 ( -22.954 0.000 0.616) 22.962 1.981 ( -33.676 0.000 20.655) 39.506 2.776 ( 1.493 -0.000 -3.648) 3.941 2.788 ( 4.236 -0.000 -8.241) 9.266 2.937 ( 3.143 -0.000 -2.532) 4.036 3.217 ( -2.169 0.000 5.089) 5.532 3.267 ( -3.144 0.000 2.808) 4.215 3.376 ( -7.480 0.000 7.068) 10.291 3.502 ( -5.469 0.000 5.485) 7.745 3.688 ( -7.687 0.000 2.022) 7.949 3.808 ( -8.354 -0.000 -3.352) 9.001 4.157 ( -12.715 0.000 8.216) 15.138 4.259 ( -2.124 0.000 0.168) 2.131 4.362 ( 1.991 0.000 5.373) 5.730 4.522 ( -3.757 0.000 -0.534) 3.795 4.763 ( -4.025 -0.000 -5.644) 6.932 4.845 ( -3.943 -0.000 -2.300) 4.565 5.060 ( 3.836 0.000 5.122) 6.400 5.216 ( 7.647 -0.000 -0.563) 7.667 5.775 ( 2.981 -0.000 -3.287) 4.438 6.271 ( 2.009 -0.000 -0.408) 2.050 6.333 ( 0.938 0.000 0.192) 0.957 6.523 ( 4.093 -0.000 -2.968) 5.056 6.765 ( 1.823 0.000 5.141) 5.454 6.865 ( 17.796 -0.000 -5.399) 18.597 6.910 ( -2.505 -0.000 -1.868) 3.125 7.077 ( 0.570 0.000 0.129) 0.584 7.208 ( -10.411 0.000 -1.453) 10.512 7.607 ( 3.535 0.000 5.759) 6.757 8.026 ( -5.198 -0.000 -6.350) 8.206 8.199 ( -3.550 0.000 2.808) 4.527 8.551 ( 4.248 -0.000 -2.388) 4.873 9.037 ( -11.641 -0.000 -13.428) 17.771 9.451 ( 13.963 0.000 3.204) 14.326 9.682 ( 7.830 -0.000 -3.093) 8.419 10.165 ( 9.797 -0.000 -7.623) 12.414 10.550 ( -6.288 -0.000 -2.719) 6.851 10.929 ( -2.261 0.000 3.475) 4.146 11.056 ( -1.411 -0.000 -2.644) 2.997 11.415 ( 11.415 -0.000 -0.168) 11.416 11.627 ( 10.274 0.000 6.150) 11.974 ======================= Grid point 28 (25/96) ======================= q-point: ( 0.24 -0.04 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -15.457 16.237 5.801) 23.156 0.973 ( -16.801 16.284 15.730) 28.193 1.540 ( -18.360 27.630 25.214) 41.669 2.721 ( 1.831 -7.779 -1.472) 8.127 2.800 ( -2.052 -3.150 -4.660) 5.987 2.857 ( -6.506 -8.456 -0.941) 10.711 3.163 ( 1.637 -0.479 6.920) 7.127 3.330 ( 1.167 9.640 2.218) 9.961 3.390 ( 0.643 8.550 2.917) 9.057 3.448 ( -8.638 8.413 2.527) 12.319 3.692 ( -2.619 2.743 0.742) 3.864 3.745 ( -0.579 10.391 2.563) 10.718 3.933 ( -11.665 1.797 9.983) 15.458 4.244 ( -3.022 -7.694 0.150) 8.267 4.326 ( -0.969 7.538 1.053) 7.673 4.452 ( -5.112 -6.595 3.856) 9.192 4.609 ( 1.361 4.702 -6.230) 7.923 4.980 ( 0.489 11.169 1.826) 11.328 5.144 ( 0.847 1.973 7.930) 8.215 5.336 ( 4.217 -1.340 -4.975) 6.658 5.754 ( 2.494 -7.990 -4.212) 9.370 6.184 ( -5.210 -0.164 3.877) 6.496 6.337 ( 3.038 -6.863 1.876) 7.737 6.537 ( 2.678 -5.261 -3.528) 6.877 6.825 ( 5.054 -4.034 -2.892) 7.084 6.856 ( -2.085 1.086 0.094) 2.352 7.081 ( -2.995 0.281 -0.881) 3.134 7.107 ( 12.555 -3.676 -4.211) 13.743 7.299 ( 3.956 10.760 1.116) 11.518 7.717 ( -1.028 2.360 2.786) 3.793 7.936 ( -2.847 6.414 -6.455) 9.535 8.158 ( -3.546 0.006 -2.971) 4.626 8.603 ( 0.644 1.146 -4.944) 5.116 8.770 ( -11.848 -0.299 -10.615) 15.911 9.603 ( -2.929 -12.724 2.018) 13.212 9.695 ( 10.715 -3.888 4.347) 12.200 10.191 ( -8.903 -9.053 -5.885) 13.995 10.385 ( 3.800 -2.371 -1.730) 4.802 10.682 ( 0.057 -13.333 -2.775) 13.619 11.148 ( 2.739 -5.076 1.522) 5.965 11.307 ( 4.948 -0.950 5.533) 7.483 12.262 ( 17.815 15.004 -7.065) 24.339 ======================= Grid point 29 (26/96) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -0.000 -9.873 -16.924) 19.593 1.332 ( -0.000 -14.115 -15.948) 21.297 2.481 ( 0.000 9.929 5.902) 11.551 2.533 ( -0.000 3.777 -12.595) 13.149 2.610 ( -0.000 -24.483 -7.539) 25.618 2.629 ( 0.000 2.303 3.550) 4.232 3.225 ( -0.000 4.524 -5.502) 7.123 3.563 ( -0.000 -10.927 2.502) 11.210 3.599 ( -0.000 -3.576 -8.383) 9.114 3.677 ( -0.000 -7.640 -5.947) 9.682 3.867 ( -0.000 3.190 -2.557) 4.088 3.951 ( -0.000 -7.912 -3.023) 8.470 4.115 ( -0.000 -4.138 -4.086) 5.816 4.134 ( -0.000 -7.801 -8.249) 11.354 4.430 ( -0.000 -3.586 -5.991) 6.982 4.592 ( -0.000 -13.165 -2.907) 13.482 4.675 ( -0.000 -1.708 -2.142) 2.739 5.176 ( 0.000 -4.212 3.734) 5.629 5.181 ( 0.000 -1.923 9.143) 9.343 5.254 ( 0.000 9.347 -5.058) 10.628 5.420 ( 0.000 15.933 7.034) 17.417 6.121 ( 0.000 9.321 7.238) 11.801 6.230 ( -0.000 0.761 -5.127) 5.183 6.418 ( 0.000 3.050 2.017) 3.657 6.695 ( 0.000 6.681 5.016) 8.355 6.907 ( -0.000 -5.034 -1.518) 5.258 7.033 ( 0.000 3.506 7.127) 7.943 7.075 ( -0.000 -6.578 0.218) 6.582 7.679 ( -0.000 -9.099 -10.930) 14.221 7.681 ( -0.000 2.373 -2.378) 3.359 7.950 ( 0.000 -7.675 4.849) 9.079 8.042 ( -0.000 0.856 -1.735) 1.935 8.536 ( 0.000 1.011 7.992) 8.055 8.674 ( -0.000 -2.410 -2.086) 3.187 9.363 ( 0.000 5.989 3.051) 6.721 9.611 ( 0.000 18.540 4.618) 19.107 9.864 ( 0.000 2.781 5.034) 5.751 10.323 ( -0.000 12.169 -7.789) 14.448 10.393 ( 0.000 1.009 10.866) 10.913 11.120 ( 0.000 3.923 -1.439) 4.179 11.457 ( -0.000 -6.070 1.713) 6.307 12.353 ( 0.000 -3.996 10.509) 11.243 ======================= Grid point 30 (27/96) ======================= q-point: (-0.34 -0.06 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 4.192 -5.627 -20.919) 22.065 1.336 ( 12.751 -12.533 -20.345) 27.085 2.027 ( 9.420 -18.138 -22.609) 30.477 2.658 ( 3.929 2.297 5.657) 7.260 2.709 ( -0.371 4.857 1.316) 5.046 2.908 ( 6.401 11.533 -4.227) 13.851 3.217 ( -5.834 -10.614 0.206) 12.113 3.425 ( 4.620 5.221 -7.975) 10.593 3.470 ( -1.422 -10.156 -4.345) 11.137 3.568 ( 4.563 -3.250 -9.074) 10.664 3.739 ( -1.878 -4.910 -3.361) 6.240 3.836 ( -1.216 -8.910 -7.087) 11.449 4.132 ( 8.625 3.322 -8.856) 12.801 4.232 ( 5.450 2.021 0.215) 5.817 4.378 ( 1.373 -5.338 -4.521) 7.128 4.476 ( 3.635 0.840 -0.539) 3.769 4.661 ( 1.181 -1.974 -9.087) 9.373 4.927 ( 2.165 -15.078 5.202) 16.096 5.188 ( -5.341 1.491 7.920) 9.669 5.342 ( -5.970 5.528 -7.391) 10.992 5.643 ( -2.455 8.970 6.619) 11.415 6.254 ( -2.340 5.219 4.276) 7.141 6.298 ( 2.546 2.851 -0.799) 3.905 6.447 ( -2.601 3.338 5.486) 6.928 6.775 ( -4.887 7.722 2.305) 9.425 6.869 ( 3.326 -1.830 -1.068) 3.944 6.969 ( -10.441 1.768 8.644) 13.670 7.059 ( 2.713 -0.417 1.435) 3.097 7.362 ( -3.239 -16.267 -5.363) 17.432 7.802 ( 5.992 0.215 -4.105) 7.267 7.839 ( -0.995 -2.750 -0.882) 3.055 8.146 ( 6.596 0.288 -0.943) 6.670 8.559 ( -0.308 -0.996 1.521) 1.844 8.644 ( 5.889 -0.515 2.737) 6.514 9.560 ( 1.525 8.766 6.064) 10.767 9.698 ( -11.017 4.177 3.609) 12.323 10.007 ( 1.751 0.620 12.215) 12.356 10.383 ( 1.967 3.548 -0.038) 4.058 10.608 ( 1.924 14.391 3.888) 15.031 11.154 ( 0.668 -5.096 0.264) 5.146 11.359 ( -6.571 8.408 0.647) 10.691 12.093 ( -10.305 -11.539 9.778) 18.302 ======================= Grid point 31 (28/96) ======================= q-point: (-0.34 -0.06 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 5.439 -0.000 -16.726) 17.588 1.202 ( 10.819 -0.000 -15.822) 19.167 2.330 ( 22.927 -0.000 -9.903) 24.974 2.727 ( -0.015 -0.000 -5.409) 5.409 2.735 ( -1.422 0.000 0.760) 1.612 2.857 ( -6.520 0.000 4.106) 7.705 3.291 ( 1.928 -0.000 -3.849) 4.305 3.322 ( 6.086 -0.000 -1.871) 6.368 3.543 ( 2.044 -0.000 -8.601) 8.840 3.615 ( 2.131 -0.000 -5.463) 5.864 3.745 ( 7.161 -0.000 -3.989) 8.197 3.791 ( 5.779 -0.000 -2.157) 6.169 4.264 ( 1.854 -0.000 -0.440) 1.905 4.344 ( 9.921 -0.000 -10.268) 14.278 4.484 ( -2.013 -0.000 -5.519) 5.874 4.526 ( 6.291 -0.000 -1.715) 6.521 4.677 ( 1.348 0.000 3.435) 3.690 4.800 ( 2.436 0.000 1.161) 2.698 5.054 ( -7.403 0.000 4.360) 8.592 5.264 ( -5.730 -0.000 -4.252) 7.135 5.687 ( -1.274 0.000 5.590) 5.733 6.199 ( -8.835 0.000 8.245) 12.084 6.340 ( -0.615 -0.000 -1.983) 2.076 6.443 ( -2.246 0.000 4.964) 5.448 6.718 ( -14.316 0.000 9.465) 17.162 6.879 ( 1.735 0.000 0.987) 1.996 6.920 ( 2.986 -0.000 -9.840) 10.283 7.074 ( -0.055 0.000 0.498) 0.501 7.179 ( 7.878 -0.000 1.400) 8.002 7.758 ( -3.038 -0.000 -9.669) 10.135 7.920 ( 4.308 0.000 3.222) 5.380 8.260 ( 5.700 -0.000 -3.291) 6.582 8.522 ( -2.719 0.000 0.114) 2.722 8.831 ( 10.293 0.000 7.622) 12.808 9.487 ( -12.888 0.000 0.124) 12.889 9.589 ( -6.346 0.000 6.567) 9.132 9.956 ( -3.223 0.000 13.331) 13.715 10.514 ( 2.751 -0.000 0.259) 2.763 10.965 ( 7.906 -0.000 0.410) 7.917 10.993 ( 1.401 0.000 3.531) 3.799 11.402 ( -8.921 0.000 1.261) 9.010 11.675 ( -11.350 0.000 1.515) 11.451 ======================= Grid point 32 (29/96) ======================= q-point: (-0.34 -0.06 0.49) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 12.343 6.881 -0.450) 14.139 1.596 ( 2.924 23.786 -8.136) 25.309 2.508 ( 4.625 -5.260 2.505) 7.439 2.591 ( -3.727 -4.147 -0.573) 5.605 2.720 ( 0.355 0.808 2.801) 2.937 3.163 ( 6.067 19.451 -7.664) 21.769 3.224 ( 3.646 -11.058 -1.281) 11.714 3.461 ( 0.433 5.459 -3.229) 6.357 3.518 ( 1.575 -4.709 -2.783) 5.693 3.762 ( 1.343 9.768 -2.572) 10.190 3.850 ( 4.569 -1.974 0.549) 5.008 3.979 ( 7.160 2.762 0.747) 7.711 4.348 ( 0.893 -2.419 0.325) 2.599 4.382 ( 1.763 4.559 -1.144) 5.020 4.524 ( 5.450 1.175 -2.170) 5.982 4.630 ( -8.894 2.924 1.044) 9.420 4.721 ( 6.617 1.333 -1.159) 6.849 4.797 ( 0.236 0.041 -4.401) 4.408 4.990 ( -6.046 3.108 5.034) 8.459 5.226 ( 2.292 0.352 -1.870) 2.979 5.636 ( 4.943 -7.451 1.458) 9.060 5.908 ( -14.321 -6.138 4.923) 16.340 6.339 ( 1.574 -0.422 1.555) 2.253 6.366 ( -1.266 -3.198 2.528) 4.269 6.434 ( -9.582 -2.367 1.984) 10.068 6.781 ( 0.739 -7.650 -0.682) 7.715 7.037 ( 2.522 5.571 -1.631) 6.329 7.235 ( 2.795 6.440 -0.796) 7.065 7.447 ( 5.467 12.600 0.061) 13.735 7.690 ( -1.766 -2.312 -3.271) 4.378 8.020 ( 2.473 4.161 1.581) 5.092 8.361 ( 4.277 -1.099 -1.735) 4.745 8.444 ( -2.947 -1.607 -0.996) 3.501 8.934 ( 2.651 -6.650 8.388) 11.027 9.277 ( -5.728 1.919 -2.758) 6.641 9.482 ( -4.416 1.956 2.392) 5.390 9.862 ( -6.043 0.488 4.758) 7.706 10.423 ( 0.244 -11.454 1.352) 11.536 10.774 ( 1.524 -16.920 -0.915) 17.014 11.012 ( -2.733 -17.092 -2.710) 17.520 11.329 ( 4.348 11.627 -0.954) 12.450 11.633 ( -9.392 9.779 2.447) 13.778 ======================= Grid point 33 (30/96) ======================= q-point: ( 0.66 -0.06 -0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -3.783 11.183 4.044) 12.479 2.227 ( 11.032 18.056 2.651) 21.325 2.434 ( -5.623 -2.041 5.864) 8.377 2.541 ( 0.273 5.527 -2.237) 5.968 2.754 ( -2.211 4.214 1.048) 4.873 2.888 ( -6.690 -17.992 -4.025) 19.613 3.371 ( 3.591 -8.018 0.956) 8.837 3.640 ( 5.137 9.093 3.476) 11.007 3.671 ( -0.133 8.836 0.787) 8.872 3.844 ( -1.241 6.625 -2.328) 7.131 4.015 ( -2.055 1.043 0.443) 2.346 4.055 ( -0.301 10.404 5.226) 11.646 4.334 ( -3.210 0.951 2.070) 3.936 4.443 ( -9.544 -0.054 2.092) 9.771 4.557 ( 5.310 -1.346 2.264) 5.928 4.656 ( 10.501 1.419 -0.012) 10.596 4.825 ( -1.591 8.460 -2.768) 9.043 4.864 ( -2.815 0.615 -2.198) 3.624 4.979 ( 5.008 0.407 0.817) 5.090 5.210 ( -0.715 -4.250 0.583) 4.349 5.439 ( -11.403 -9.781 0.417) 15.029 5.676 ( 9.732 -7.282 -5.147) 13.200 6.219 ( -3.412 -3.163 -3.085) 5.583 6.309 ( 2.038 -2.628 0.134) 3.328 6.430 ( 2.984 0.234 3.136) 4.335 6.642 ( 0.692 -6.678 -0.585) 6.739 7.256 ( -1.583 12.631 -0.685) 12.749 7.304 ( -6.991 6.597 -0.171) 9.613 7.635 ( 2.465 -0.799 3.207) 4.123 7.816 ( 2.881 13.025 2.073) 13.500 8.118 ( -2.791 3.159 2.252) 4.780 8.315 ( -0.344 -5.012 0.321) 5.034 8.448 ( 5.895 -1.463 1.560) 6.271 8.690 ( -4.336 -11.758 2.159) 12.716 9.345 ( 0.711 5.205 -2.820) 5.962 9.508 ( -2.388 5.900 -2.636) 6.889 9.787 ( -3.199 2.033 -4.979) 6.257 10.175 ( 2.462 -15.302 -0.036) 15.499 10.336 ( -4.145 -18.251 -7.050) 20.000 10.735 ( 7.573 -17.167 3.162) 19.028 11.548 ( -6.694 9.021 0.978) 11.276 11.737 ( 7.586 6.830 -2.295) 10.463 ======================= Grid point 34 (31/96) ======================= q-point: ( 0.66 -0.06 -0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( -7.389 10.349 3.135) 13.097 2.162 ( -17.485 -7.941 7.621) 20.661 2.341 ( -0.616 -7.087 1.156) 7.207 2.407 ( -4.599 -7.806 -2.499) 9.398 2.733 ( -6.429 3.635 -2.551) 7.814 3.050 ( 7.074 21.865 -0.706) 22.991 3.296 ( 3.574 -6.506 2.133) 7.724 3.621 ( 5.690 -11.939 7.892) 15.401 3.814 ( -4.946 5.419 -3.473) 8.117 3.867 ( -7.180 -0.961 0.593) 7.268 4.000 ( -5.194 -2.798 5.197) 7.862 4.137 ( -4.325 6.109 -4.309) 8.636 4.285 ( -2.995 1.561 -1.244) 3.599 4.370 ( -2.688 6.376 6.772) 9.682 4.628 ( 5.425 -3.448 2.004) 6.734 4.770 ( -1.823 0.215 1.530) 2.390 4.854 ( 2.994 0.287 -2.727) 4.060 4.938 ( 1.978 0.028 -0.937) 2.189 5.014 ( -0.920 -1.658 -0.202) 1.907 5.117 ( 1.714 -4.240 -2.009) 4.995 5.225 ( -2.835 3.844 1.381) 4.972 5.769 ( 9.000 -1.400 -4.316) 10.080 6.178 ( 3.144 -0.424 -2.033) 3.768 6.339 ( -1.322 -0.589 0.867) 1.687 6.394 ( 3.257 -2.863 1.053) 4.462 6.668 ( 7.650 -0.104 -1.395) 7.777 7.135 ( -9.218 0.424 -0.403) 9.237 7.562 ( -7.191 19.436 2.785) 20.910 7.668 ( 2.563 -3.808 -0.057) 4.590 7.907 ( -5.224 -5.464 3.006) 8.135 8.130 ( -0.353 4.346 5.213) 6.797 8.178 ( -2.507 -5.127 0.468) 5.726 8.445 ( 3.030 -3.918 1.477) 5.168 8.576 ( 3.633 -1.025 -0.491) 3.807 9.371 ( -5.765 2.537 -1.247) 6.421 9.493 ( -8.478 1.338 -3.457) 9.253 9.744 ( -3.942 -0.143 -5.903) 7.100 9.975 ( 6.972 -4.662 -11.793) 14.471 10.228 ( 6.576 -3.034 7.408) 10.360 10.717 ( 16.294 -6.670 0.607) 17.617 11.541 ( -4.308 3.258 -0.295) 5.409 12.052 ( 10.805 4.484 -1.377) 11.779 ======================= Grid point 35 (32/96) ======================= q-point: (-0.34 -0.06 -0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( -14.531 -14.101 -5.158) 20.895 1.695 ( -6.693 -10.099 -5.577) 13.337 2.304 ( -1.642 7.586 0.967) 7.821 2.343 ( -4.962 9.314 4.111) 11.326 2.649 ( -5.326 1.565 0.822) 5.612 3.180 ( 3.417 -17.496 -3.418) 18.151 3.271 ( -3.705 -7.737 0.178) 8.580 3.615 ( 5.322 4.937 -5.942) 9.381 3.689 ( -4.145 -3.359 -2.439) 5.866 3.741 ( -1.849 -3.785 -3.471) 5.458 3.859 ( -3.943 2.471 2.210) 5.151 4.057 ( -0.702 -8.694 -4.263) 9.708 4.207 ( 0.135 -3.201 -4.810) 5.779 4.360 ( -3.516 -5.039 2.706) 6.715 4.581 ( 0.720 -8.648 -5.972) 10.534 4.739 ( -1.838 -2.659 0.759) 3.320 4.850 ( -2.873 -7.510 -0.597) 8.063 5.020 ( 3.741 8.738 -0.658) 9.528 5.054 ( 2.462 6.635 3.006) 7.688 5.128 ( 1.029 5.852 2.675) 6.516 5.281 ( -0.671 1.623 6.072) 6.320 5.945 ( 2.109 6.878 2.561) 7.636 6.242 ( -3.290 0.412 -1.925) 3.833 6.304 ( 5.983 2.120 -0.735) 6.390 6.534 ( 4.963 4.024 4.154) 7.621 6.864 ( 8.738 2.548 0.875) 9.144 6.998 ( -4.466 -0.499 -0.188) 4.498 7.388 ( -5.035 -17.287 -1.197) 18.045 7.667 ( -7.047 6.556 0.746) 9.654 7.772 ( 1.025 -2.565 -4.525) 5.301 8.080 ( -3.375 -1.101 -1.210) 3.750 8.122 ( 0.891 -6.250 2.092) 6.650 8.512 ( -0.547 3.620 6.476) 7.439 8.637 ( 2.378 2.287 0.736) 3.380 9.330 ( -3.502 7.857 -1.282) 8.698 9.358 ( -4.379 0.828 0.709) 4.513 9.786 ( -2.358 8.038 4.902) 9.706 10.106 ( 2.959 5.852 -13.414) 14.931 10.325 ( 5.349 0.316 10.783) 12.041 10.981 ( 10.759 1.072 -1.239) 10.883 11.520 ( 0.625 -1.904 -0.681) 2.117 12.293 ( 7.948 0.623 3.750) 8.810 ======================= Grid point 36 (33/96) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 0.000 19.171 -0.000) 19.171 0.564 ( 0.000 29.323 -0.000) 29.323 1.030 ( 0.000 51.716 -0.000) 51.716 2.754 ( -0.000 -9.934 0.000) 9.934 2.799 ( -0.000 -6.249 0.000) 6.249 2.856 ( -0.000 -8.662 0.000) 8.662 3.078 ( 0.000 4.829 -0.000) 4.829 3.240 ( 0.000 5.771 -0.000) 5.771 3.373 ( 0.000 15.609 -0.000) 15.609 3.408 ( 0.000 9.297 -0.000) 9.297 3.630 ( 0.000 3.846 -0.000) 3.846 3.660 ( 0.000 0.164 -0.000) 0.164 3.720 ( 0.000 13.508 -0.000) 13.508 4.227 ( -0.000 -12.975 0.000) 12.975 4.296 ( 0.000 9.805 -0.000) 9.805 4.352 ( -0.000 -5.912 0.000) 5.912 4.850 ( -0.000 -1.472 0.000) 1.472 4.883 ( 0.000 5.214 -0.000) 5.214 4.989 ( 0.000 19.954 -0.000) 19.954 5.434 ( -0.000 -2.511 0.000) 2.511 5.827 ( -0.000 -7.973 0.000) 7.973 6.083 ( 0.000 0.102 -0.000) 0.102 6.288 ( -0.000 -2.082 0.000) 2.082 6.603 ( -0.000 -6.046 0.000) 6.046 6.803 ( 0.000 1.794 -0.000) 1.794 6.951 ( -0.000 -4.917 0.000) 4.917 7.062 ( -0.000 -0.204 0.000) 0.204 7.266 ( -0.000 -0.005 0.000) 0.005 7.404 ( -0.000 -0.809 0.000) 0.809 7.655 ( -0.000 -0.409 0.000) 0.409 8.056 ( -0.000 -1.536 0.000) 1.536 8.231 ( 0.000 1.429 -0.000) 1.429 8.697 ( 0.000 0.840 -0.000) 0.840 8.981 ( 0.000 2.310 -0.000) 2.310 9.004 ( -0.000 -2.891 0.000) 2.891 9.817 ( -0.000 -1.451 0.000) 1.451 10.061 ( -0.000 -14.129 0.000) 14.129 10.490 ( -0.000 -5.339 0.000) 5.339 10.734 ( -0.000 -10.979 0.000) 10.979 11.169 ( -0.000 -1.633 0.000) 1.633 11.235 ( 0.000 10.142 -0.000) 10.142 12.727 ( -0.000 -2.862 0.000) 2.862 ======================= Grid point 37 (34/96) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( 24.155 14.884 -0.000) 28.373 1.225 ( 8.369 25.830 -0.000) 27.152 2.021 ( 8.222 35.555 -0.000) 36.493 2.613 ( -2.037 2.396 -0.000) 3.145 2.673 ( 1.222 -7.816 0.000) 7.911 2.775 ( 8.740 -9.066 0.000) 12.593 3.129 ( -4.633 5.953 -0.000) 7.543 3.451 ( 8.122 6.168 -0.000) 10.199 3.597 ( 1.070 5.954 -0.000) 6.049 3.665 ( 0.723 10.917 -0.000) 10.941 3.717 ( 2.320 3.422 -0.000) 4.134 3.836 ( 10.455 6.320 -0.000) 12.217 4.091 ( 0.785 22.300 -0.000) 22.314 4.117 ( 5.416 -3.616 0.000) 6.512 4.258 ( 3.074 -6.274 0.000) 6.987 4.560 ( 1.588 13.034 -0.000) 13.130 4.799 ( -1.340 -0.557 0.000) 1.451 4.899 ( -6.866 4.946 -0.000) 8.462 5.216 ( -5.096 -1.751 0.000) 5.389 5.448 ( 2.855 4.774 -0.000) 5.563 5.587 ( -1.952 -13.598 0.000) 13.738 6.147 ( 5.105 0.788 -0.000) 5.165 6.193 ( -1.078 -8.414 0.000) 8.483 6.427 ( -2.955 -8.377 0.000) 8.883 6.770 ( -5.037 -4.868 0.000) 7.005 6.926 ( 4.418 5.630 -0.000) 7.157 7.013 ( -12.967 -8.960 0.000) 15.762 7.128 ( 4.611 5.601 -0.000) 7.255 7.462 ( -2.123 9.563 -0.000) 9.796 7.710 ( 5.702 -0.784 -0.000) 5.755 8.062 ( 3.417 0.647 -0.000) 3.478 8.262 ( -1.701 3.859 -0.000) 4.218 8.681 ( -4.328 0.871 0.000) 4.415 8.989 ( 6.011 -4.540 0.000) 7.533 9.162 ( 10.216 -8.525 0.000) 13.306 9.540 ( -8.547 -7.916 0.000) 11.649 9.939 ( 9.366 -15.277 0.000) 17.920 10.239 ( -2.160 -15.485 0.000) 15.635 10.568 ( -6.290 -1.270 0.000) 6.417 10.971 ( -13.227 -5.189 0.000) 14.208 11.409 ( 1.274 6.688 -0.000) 6.809 12.470 ( -14.934 -0.338 0.000) 14.938 ======================= Grid point 38 (35/96) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 15.493 13.254 -0.000) 20.389 1.819 ( 4.965 20.426 -0.000) 21.021 2.319 ( 3.904 -5.560 0.000) 6.794 2.543 ( -0.474 -6.332 0.000) 6.349 2.816 ( 11.425 -8.016 0.000) 13.957 3.123 ( 4.432 34.497 -0.000) 34.780 3.154 ( -5.953 7.201 -0.000) 9.343 3.585 ( 7.401 -14.007 0.000) 15.843 3.753 ( 6.885 7.081 -0.000) 9.876 3.809 ( 3.074 3.234 -0.000) 4.461 3.914 ( -2.366 12.668 -0.000) 12.887 4.089 ( 3.459 -8.478 0.000) 9.156 4.256 ( 12.968 9.394 -0.000) 16.013 4.339 ( 5.251 2.653 -0.000) 5.883 4.539 ( 2.030 19.875 -0.000) 19.978 4.660 ( -2.051 0.799 -0.000) 2.201 4.799 ( -7.026 -1.338 0.000) 7.152 4.941 ( 3.481 8.428 -0.000) 9.119 5.020 ( -6.976 -1.012 0.000) 7.049 5.264 ( -1.288 -13.921 0.000) 13.980 5.398 ( -4.751 -7.880 0.000) 9.202 5.859 ( -10.650 -12.781 0.000) 16.637 6.218 ( -0.690 -7.574 0.000) 7.606 6.295 ( 5.892 2.653 -0.000) 6.462 6.566 ( -13.395 -6.823 0.000) 15.033 6.627 ( -3.418 -2.298 0.000) 4.118 7.121 ( 8.521 1.213 -0.000) 8.607 7.563 ( -4.205 4.338 -0.000) 6.042 7.594 ( 14.196 19.516 -0.000) 24.133 7.877 ( 9.312 3.568 -0.000) 9.972 8.154 ( 5.736 -1.393 0.000) 5.903 8.318 ( -2.636 5.985 -0.000) 6.539 8.559 ( -8.078 0.718 0.000) 8.110 8.881 ( -5.352 -19.895 0.000) 20.602 9.058 ( 7.760 -2.251 0.000) 8.080 9.471 ( 2.003 2.335 -0.000) 3.076 9.743 ( 0.461 -13.222 0.000) 13.230 9.886 ( -1.492 -15.885 0.000) 15.955 10.435 ( -9.887 5.307 -0.000) 11.221 10.534 ( -16.420 -6.078 0.000) 17.509 11.557 ( 4.517 3.042 -0.000) 5.446 12.158 ( -12.899 -3.587 0.000) 13.388 ======================= Grid point 39 (36/96) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.014 ( -3.265 -1.803 0.000) 3.730 2.095 ( -4.912 2.681 -0.000) 5.596 2.397 ( 7.302 6.079 -0.000) 9.501 2.464 ( -2.311 4.975 -0.000) 5.486 2.880 ( 8.800 -6.278 0.000) 10.810 3.145 ( -4.084 -0.862 0.000) 4.174 3.363 ( -1.395 -13.622 0.000) 13.694 3.647 ( 6.001 0.381 -0.000) 6.013 3.854 ( -0.666 -11.003 0.000) 11.023 3.893 ( -3.626 14.468 -0.000) 14.915 4.050 ( -8.230 0.912 0.000) 8.281 4.063 ( 8.019 4.674 -0.000) 9.282 4.394 ( 1.016 -3.673 0.000) 3.811 4.509 ( -3.389 4.980 -0.000) 6.023 4.636 ( -3.351 -3.669 0.000) 4.969 4.669 ( -0.056 4.248 -0.000) 4.248 4.843 ( 1.752 -9.656 0.000) 9.813 4.980 ( -1.533 -2.128 0.000) 2.623 5.027 ( 9.868 10.466 -0.000) 14.385 5.067 ( -8.169 -6.273 0.000) 10.300 5.332 ( 10.962 7.385 -0.000) 13.218 5.427 ( -11.631 -3.134 0.000) 12.046 6.155 ( 5.490 -2.272 0.000) 5.941 6.301 ( -4.612 0.869 0.000) 4.693 6.491 ( 3.592 5.350 -0.000) 6.443 6.519 ( -4.826 -0.492 0.000) 4.851 7.304 ( 9.153 -1.456 -0.000) 9.268 7.452 ( -6.097 -4.733 0.000) 7.718 7.987 ( 4.623 -9.167 0.000) 10.267 8.144 ( 8.713 2.417 -0.000) 9.042 8.183 ( 3.968 -12.453 0.000) 13.070 8.343 ( -14.481 -7.229 0.000) 16.185 8.351 ( -5.111 4.079 -0.000) 6.540 8.656 ( 4.470 18.872 -0.000) 19.395 9.274 ( 8.700 11.440 -0.000) 14.373 9.399 ( -10.068 0.686 0.000) 10.091 9.617 ( 2.128 -11.083 0.000) 11.285 9.715 ( 10.604 -0.629 -0.000) 10.623 10.241 ( -6.405 1.568 -0.000) 6.594 10.438 ( -7.348 13.161 -0.000) 15.074 11.710 ( 8.832 -0.861 -0.000) 8.874 11.832 ( -9.304 -7.146 0.000) 11.731 ======================= Grid point 41 (37/96) ======================= q-point: ( 0.07 -0.07 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -13.993 -8.523 0.000) 16.384 1.774 ( -12.524 -14.144 0.000) 18.892 2.579 ( -0.705 3.260 -0.000) 3.335 2.657 ( 3.199 7.809 -0.000) 8.439 2.707 ( -17.264 -15.345 0.000) 23.097 2.919 ( 5.255 -3.813 0.000) 6.493 3.224 ( -11.504 9.321 -0.000) 14.806 3.514 ( 4.185 -16.722 0.000) 17.238 3.583 ( -0.268 -15.260 0.000) 15.262 3.812 ( -6.750 -6.321 0.000) 9.248 4.020 ( -9.743 8.700 -0.000) 13.062 4.205 ( -6.585 -10.546 0.000) 12.433 4.235 ( 2.805 0.728 -0.000) 2.898 4.437 ( -7.342 -8.699 0.000) 11.384 4.486 ( -7.475 7.268 -0.000) 10.426 4.652 ( -5.566 -10.399 0.000) 11.795 4.697 ( 1.777 -2.634 0.000) 3.177 4.872 ( 8.856 2.468 -0.000) 9.194 4.896 ( -8.813 -0.239 0.000) 8.816 5.324 ( 8.515 -0.832 -0.000) 8.555 5.490 ( 1.663 11.831 -0.000) 11.948 5.820 ( 16.191 11.448 -0.000) 19.829 6.349 ( 1.372 5.531 -0.000) 5.699 6.386 ( 14.917 4.800 -0.000) 15.670 6.414 ( -6.750 1.166 0.000) 6.850 6.645 ( 1.324 4.367 -0.000) 4.563 7.165 ( -5.899 -11.100 0.000) 12.570 7.365 ( 3.535 -6.671 0.000) 7.550 7.642 ( -19.848 -8.419 0.000) 21.560 7.761 ( 3.249 -14.274 0.000) 14.639 8.186 ( 1.685 -3.306 0.000) 3.710 8.268 ( -7.686 1.006 0.000) 7.752 8.411 ( 7.295 2.408 -0.000) 7.682 9.077 ( 11.071 6.352 -0.000) 12.764 9.286 ( -7.554 4.271 -0.000) 8.677 9.523 ( -0.272 1.604 -0.000) 1.627 9.906 ( 12.080 23.971 -0.000) 26.843 9.957 ( 13.073 0.600 -0.000) 13.086 10.347 ( 0.796 12.848 -0.000) 12.873 10.632 ( -2.844 16.006 -0.000) 16.257 11.526 ( -4.961 -9.767 0.000) 10.955 11.862 ( 13.074 -6.170 0.000) 14.456 ======================= Grid point 42 (38/96) ======================= q-point: ( 0.07 -0.07 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( -13.818 -26.134 0.000) 29.562 1.176 ( -22.100 -9.659 0.000) 24.119 1.840 ( -33.070 -14.135 0.000) 35.964 2.756 ( -2.551 12.100 -0.000) 12.366 2.810 ( 1.045 3.760 -0.000) 3.902 2.949 ( 4.028 -2.029 0.000) 4.510 3.171 ( -12.081 8.441 -0.000) 14.737 3.297 ( -0.021 -12.438 0.000) 12.438 3.327 ( 3.609 -9.192 0.000) 9.875 3.561 ( -5.162 -8.574 0.000) 10.008 3.806 ( -8.100 -12.032 0.000) 14.505 3.884 ( -9.524 -0.742 0.000) 9.552 4.078 ( -15.120 -2.137 0.000) 15.270 4.256 ( -0.910 3.531 -0.000) 3.647 4.369 ( -2.375 -10.371 0.000) 10.640 4.514 ( -5.251 5.675 -0.000) 7.731 4.718 ( 1.539 1.937 -0.000) 2.474 4.829 ( -2.216 3.029 -0.000) 3.753 5.096 ( 5.953 -1.956 0.000) 6.266 5.304 ( 3.318 -8.998 0.000) 9.590 5.735 ( 3.357 7.223 -0.000) 7.965 6.244 ( 6.701 4.730 -0.000) 8.202 6.287 ( -8.340 1.248 0.000) 8.432 6.505 ( 3.564 4.688 -0.000) 5.889 6.714 ( 5.084 0.655 -0.000) 5.126 6.841 ( 17.840 5.875 -0.000) 18.782 6.938 ( -3.500 -1.642 0.000) 3.865 7.220 ( 2.044 -10.638 0.000) 10.833 7.233 ( -12.522 -1.044 0.000) 12.565 7.639 ( 4.934 -8.142 0.000) 9.521 8.111 ( -8.291 -0.746 0.000) 8.324 8.175 ( 1.999 -1.465 0.000) 2.479 8.576 ( 6.236 0.516 -0.000) 6.258 9.207 ( -8.156 2.947 -0.000) 8.672 9.381 ( 12.957 1.333 -0.000) 13.026 9.625 ( -0.014 9.004 -0.000) 9.004 10.232 ( 12.539 0.925 -0.000) 12.573 10.415 ( -5.373 15.977 -0.000) 16.857 10.665 ( 2.074 14.926 -0.000) 15.069 10.975 ( 4.690 19.679 -0.000) 20.231 11.259 ( -1.585 -11.147 0.000) 11.259 11.943 ( 16.269 -17.397 0.000) 23.819 ======================= Grid point 43 (39/96) ======================= q-point: ( 0.07 -0.07 -0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.369 ( -18.951 0.000 0.000) 18.951 0.547 ( -27.600 0.000 0.000) 27.600 0.911 ( -44.785 0.000 0.000) 44.785 2.868 ( 0.831 -0.000 -0.000) 0.831 2.912 ( -0.731 0.000 0.000) 0.731 2.993 ( 2.228 -0.000 -0.000) 2.228 3.041 ( -3.509 0.000 0.000) 3.509 3.187 ( -3.926 0.000 0.000) 3.926 3.254 ( -8.895 0.000 0.000) 8.895 3.289 ( 2.041 -0.000 -0.000) 2.041 3.589 ( -1.163 0.000 0.000) 1.163 3.717 ( -5.720 0.000 0.000) 5.720 3.834 ( -8.489 0.000 0.000) 8.489 4.215 ( -1.787 0.000 0.000) 1.787 4.362 ( 3.700 -0.000 -0.000) 3.700 4.494 ( -1.193 0.000 0.000) 1.193 4.751 ( -6.954 0.000 0.000) 6.954 4.855 ( 0.678 -0.000 -0.000) 0.678 4.869 ( -4.231 0.000 0.000) 4.231 5.397 ( 6.279 -0.000 -0.000) 6.279 5.874 ( 2.797 -0.000 -0.000) 2.797 6.149 ( -6.172 0.000 0.000) 6.172 6.309 ( -0.306 0.000 0.000) 0.306 6.631 ( 3.121 -0.000 -0.000) 3.121 6.843 ( -4.853 0.000 0.000) 4.853 6.906 ( 8.844 -0.000 -0.000) 8.844 7.087 ( 0.490 -0.000 -0.000) 0.490 7.089 ( -2.767 0.000 0.000) 2.767 7.260 ( 14.735 -0.000 -0.000) 14.735 7.620 ( 2.430 -0.000 -0.000) 2.430 7.922 ( -8.625 0.000 0.000) 8.625 8.199 ( 1.667 -0.000 -0.000) 1.667 8.668 ( 2.614 -0.000 -0.000) 2.614 9.091 ( -5.776 0.000 0.000) 5.776 9.661 ( 13.007 -0.000 -0.000) 13.007 9.832 ( 3.970 -0.000 -0.000) 3.970 10.364 ( -11.965 0.000 0.000) 11.965 10.450 ( 7.691 -0.000 -0.000) 7.691 10.923 ( 1.702 -0.000 -0.000) 1.702 11.059 ( -0.766 0.000 0.000) 0.766 11.609 ( 2.812 -0.000 -0.000) 2.812 11.633 ( 8.467 -0.000 -0.000) 8.467 ======================= Grid point 44 (40/96) ======================= q-point: (-0.51 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -0.000 2.128 -4.971) 5.407 1.796 ( -0.000 -1.531 -11.866) 11.964 2.231 ( 0.000 3.670 -0.145) 3.673 2.299 ( 0.000 12.645 -2.761) 12.943 2.558 ( 0.000 -1.427 2.806) 3.148 3.233 ( -0.000 4.859 -4.982) 6.959 3.303 ( -0.000 -19.618 2.281) 19.751 3.688 ( -0.000 -2.186 -3.662) 4.265 3.720 ( 0.000 2.571 2.586) 3.647 3.801 ( -0.000 1.304 -3.588) 3.818 3.823 ( 0.000 11.970 -2.816) 12.296 4.157 ( -0.000 -6.712 -2.270) 7.086 4.249 ( 0.000 1.852 2.089) 2.792 4.260 ( 0.000 -0.736 1.899) 2.036 4.656 ( -0.000 -6.090 -2.770) 6.690 4.774 ( -0.000 -1.438 -7.460) 7.598 4.850 ( -0.000 -5.013 -2.140) 5.451 4.983 ( 0.000 6.786 6.097) 9.123 5.040 ( 0.000 -1.790 1.355) 2.245 5.125 ( 0.000 11.850 -3.345) 12.313 5.222 ( -0.000 -4.685 1.415) 4.894 5.882 ( 0.000 -1.032 5.608) 5.702 6.237 ( 0.000 3.755 -1.010) 3.889 6.365 ( 0.000 0.323 2.871) 2.889 6.541 ( -0.000 -0.058 -0.662) 0.664 6.915 ( 0.000 -1.859 3.567) 4.022 6.958 ( -0.000 -0.240 -0.056) 0.246 7.359 ( -0.000 -15.217 -1.494) 15.290 7.617 ( 0.000 10.450 -1.807) 10.605 7.850 ( -0.000 3.643 -2.869) 4.637 8.060 ( 0.000 1.708 1.989) 2.622 8.190 ( -0.000 -5.885 -7.479) 9.517 8.415 ( -0.000 -3.166 -2.014) 3.752 8.655 ( 0.000 3.550 0.684) 3.615 9.247 ( 0.000 6.705 5.292) 8.541 9.306 ( -0.000 -2.461 0.740) 2.570 9.661 ( 0.000 -1.125 5.081) 5.204 10.109 ( 0.000 1.700 12.102) 12.220 10.411 ( -0.000 2.790 -10.268) 10.640 11.092 ( 0.000 1.630 -0.289) 1.656 11.505 ( 0.000 -4.804 4.283) 6.436 12.311 ( -0.000 -5.303 2.082) 5.697 ======================= Grid point 45 (41/96) ======================= q-point: (-0.51 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 2.609 -6.268 -17.165) 18.460 1.849 ( 13.794 -3.496 -16.087) 21.478 2.419 ( 3.417 6.348 2.562) 7.651 2.597 ( 2.616 3.537 0.589) 4.438 2.633 ( 1.846 5.368 -0.758) 5.727 2.804 ( -4.894 -9.621 -4.089) 11.543 3.422 ( 4.533 7.916 -6.668) 11.299 3.537 ( 0.607 -13.860 -0.615) 13.887 3.721 ( -2.247 -5.124 -3.208) 6.450 3.799 ( 3.708 -8.198 -6.530) 11.118 3.936 ( -2.539 -4.116 -5.362) 7.220 4.001 ( 3.727 7.088 -3.611) 8.785 4.190 ( -1.903 -7.253 -8.674) 11.466 4.299 ( 1.086 1.548 -1.909) 2.687 4.594 ( 3.312 -4.822 -4.067) 7.124 4.701 ( 1.440 -8.852 -7.702) 11.821 4.790 ( 3.828 1.729 -2.054) 4.676 5.007 ( -2.685 0.189 5.505) 6.128 5.068 ( -0.594 -9.855 4.498) 10.849 5.186 ( -1.040 11.111 6.448) 12.888 5.345 ( -5.088 12.561 -1.152) 13.601 5.907 ( -1.426 4.294 12.382) 13.183 6.313 ( -4.458 1.392 2.863) 5.478 6.354 ( 1.948 3.932 -3.528) 5.631 6.546 ( -4.244 4.850 4.722) 7.989 6.820 ( -6.419 0.529 4.391) 7.795 6.983 ( 4.682 -2.308 -0.849) 5.288 7.118 ( 3.636 -11.728 -1.068) 12.325 7.718 ( -1.860 -2.398 -4.167) 5.155 7.926 ( -2.010 -1.657 -4.088) 4.848 7.959 ( 2.588 -5.035 -9.770) 11.292 8.173 ( 7.067 1.187 -3.965) 8.190 8.454 ( 5.150 1.044 4.171) 6.709 8.701 ( -3.659 2.585 -3.076) 5.434 9.297 ( 3.178 0.736 6.562) 7.328 9.447 ( -2.170 8.370 6.188) 10.633 9.740 ( 2.934 3.907 12.128) 13.075 10.149 ( 0.104 5.322 12.530) 13.613 10.449 ( -4.227 6.528 -7.634) 10.897 11.101 ( -7.130 8.715 -1.071) 11.311 11.361 ( 1.234 -9.707 4.092) 10.606 12.100 ( -6.933 -8.829 6.929) 13.192 ======================= Grid point 46 (42/96) ======================= q-point: (-0.51 -0.09 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 2.369 -2.522 -17.618) 17.954 1.851 ( 1.212 -21.322 -16.504) 26.991 2.342 ( 5.274 0.155 1.779) 5.568 2.633 ( -1.107 5.076 1.759) 5.485 2.738 ( 0.465 4.840 -3.212) 5.828 3.113 ( 5.593 13.669 -0.097) 14.770 3.218 ( 2.200 -17.630 -4.182) 18.252 3.490 ( -1.337 -8.486 0.344) 8.598 3.626 ( -1.454 5.225 -5.951) 8.052 3.792 ( -0.268 -4.643 -5.967) 7.565 3.846 ( 6.998 -1.143 -6.897) 9.892 3.960 ( -1.551 -6.150 -9.541) 11.457 4.278 ( 5.137 4.215 1.580) 6.831 4.353 ( 2.290 1.421 -2.061) 3.393 4.568 ( -1.070 -5.137 -4.884) 7.169 4.635 ( 5.209 0.369 -6.000) 7.954 4.771 ( -5.824 -8.992 6.261) 12.409 4.857 ( -0.581 -0.256 -2.508) 2.588 5.012 ( 2.067 -3.298 -1.200) 4.073 5.263 ( -5.384 4.433 0.651) 7.004 5.489 ( 1.155 8.220 5.403) 9.905 5.946 ( -4.496 4.476 11.697) 13.307 6.301 ( -2.070 4.111 4.315) 6.309 6.389 ( -3.270 1.072 -1.421) 3.723 6.527 ( -5.506 0.785 4.406) 7.095 6.795 ( -1.513 7.008 -0.748) 7.208 6.996 ( 4.145 -4.118 -1.236) 5.973 7.115 ( 6.148 -0.762 1.449) 6.363 7.424 ( -1.344 -17.109 -3.482) 17.511 7.874 ( -2.045 2.745 -5.525) 6.499 8.008 ( 1.080 -1.716 -7.954) 8.208 8.317 ( 4.949 0.130 -2.456) 5.526 8.552 ( -1.148 -0.104 -2.810) 3.037 8.712 ( 5.175 3.089 1.463) 6.202 9.378 ( -2.820 2.826 8.231) 9.149 9.450 ( -3.975 0.186 4.606) 6.087 9.721 ( -0.071 -2.987 13.155) 13.490 10.433 ( 3.420 9.660 2.429) 10.531 10.599 ( 3.017 16.104 2.700) 16.605 11.176 ( -4.337 6.558 5.447) 9.565 11.218 ( 2.525 -6.213 -3.709) 7.664 11.742 ( -9.111 -10.004 6.370) 14.956 ======================= Grid point 47 (43/96) ======================= q-point: (-0.51 -0.09 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -4.744 -0.000 -4.132) 6.291 1.573 ( -4.360 -0.000 -12.496) 13.235 2.467 ( 4.491 0.000 1.567) 4.756 2.682 ( -0.159 0.000 1.603) 1.611 2.775 ( -2.386 -0.000 -5.849) 6.317 3.016 ( -1.180 0.000 -0.209) 1.198 3.361 ( -0.223 -0.000 -0.876) 0.904 3.385 ( 1.830 0.000 3.237) 3.718 3.635 ( -3.251 -0.000 -3.968) 5.130 3.686 ( 0.062 0.000 0.986) 0.988 3.934 ( 1.397 -0.000 -3.958) 4.197 3.990 ( 2.979 -0.000 -4.714) 5.576 4.297 ( 0.583 -0.000 -0.280) 0.647 4.455 ( -4.014 0.000 0.234) 4.021 4.464 ( -1.738 0.000 4.439) 4.768 4.578 ( 1.328 0.000 2.972) 3.255 4.776 ( 6.627 -0.000 -5.124) 8.377 4.834 ( -0.858 -0.000 -3.971) 4.063 4.901 ( -8.046 0.000 -1.168) 8.130 5.251 ( -0.492 0.000 0.695) 0.851 5.700 ( 11.564 -0.000 -0.415) 11.571 5.861 ( -8.806 0.000 5.343) 10.300 6.337 ( 1.101 0.000 1.869) 2.169 6.365 ( 1.325 0.000 1.288) 1.848 6.412 ( -4.919 -0.000 -1.201) 5.063 6.895 ( 0.550 -0.000 -0.830) 0.995 7.066 ( 0.225 0.000 0.477) 0.527 7.089 ( -0.721 0.000 1.289) 1.477 7.300 ( 6.715 0.000 1.351) 6.850 7.835 ( -8.327 -0.000 -6.071) 10.305 7.966 ( 1.437 -0.000 -2.405) 2.802 8.391 ( 2.278 -0.000 -0.044) 2.279 8.487 ( -4.142 -0.000 -1.404) 4.374 8.914 ( 9.154 -0.000 0.180) 9.156 9.281 ( -6.471 0.000 -0.375) 6.482 9.395 ( 0.723 0.000 4.145) 4.208 9.757 ( 4.327 0.000 5.378) 6.903 10.551 ( 0.043 -0.000 -2.233) 2.233 10.985 ( 3.033 0.000 0.879) 3.158 11.107 ( 8.395 0.000 5.902) 10.262 11.253 ( -3.951 0.000 1.015) 4.079 11.447 ( -5.725 0.000 1.346) 5.881 ======================= Grid point 49 (44/96) ======================= q-point: ( 0.49 -0.09 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -11.985 16.157 4.781) 20.677 1.871 ( -15.629 10.133 16.147) 24.651 2.377 ( 1.057 3.933 2.580) 4.821 2.610 ( -0.301 0.445 0.387) 0.662 2.747 ( -2.967 2.919 -3.918) 5.716 2.845 ( -7.867 -6.959 -2.736) 10.853 3.336 ( -0.443 -5.583 9.908) 11.382 3.474 ( 1.613 12.981 5.394) 14.150 3.645 ( -1.625 8.410 1.941) 8.782 3.789 ( -9.478 3.518 0.874) 10.148 3.845 ( -1.303 7.037 2.379) 7.542 4.045 ( -0.141 13.905 1.782) 14.020 4.125 ( -8.697 -7.223 1.589) 11.417 4.334 ( -3.435 -1.039 -1.559) 3.913 4.510 ( -1.905 2.606 7.276) 7.959 4.712 ( -5.241 11.458 0.004) 12.600 4.784 ( -4.467 3.002 8.729) 10.255 4.927 ( 11.003 1.341 -2.141) 11.290 5.086 ( 5.744 -5.613 2.863) 8.526 5.219 ( 0.041 0.979 -7.559) 7.622 5.398 ( -0.180 -11.499 -6.360) 13.142 6.000 ( 9.128 -8.562 -5.953) 13.858 6.289 ( 2.105 -4.695 -3.435) 6.186 6.323 ( -1.633 -1.324 2.049) 2.935 6.522 ( 6.883 -6.732 -3.815) 10.356 6.729 ( 7.617 -2.603 -1.523) 8.192 7.094 ( -8.556 6.342 2.373) 10.911 7.206 ( -5.493 8.375 -1.649) 10.150 7.607 ( -0.494 9.539 5.223) 10.887 7.833 ( 2.799 5.779 0.990) 6.497 7.970 ( -6.501 1.865 -1.333) 6.894 8.255 ( -5.177 -2.022 1.321) 5.713 8.506 ( 5.434 -1.000 0.628) 5.561 8.703 ( -3.541 -6.555 -6.562) 9.928 9.427 ( 5.057 -1.660 1.312) 5.482 9.506 ( -3.105 -2.452 -5.401) 6.695 9.976 ( 1.370 -2.486 -8.828) 9.273 10.193 ( 4.075 -12.012 4.739) 13.541 10.387 ( -2.277 -13.518 -4.880) 14.551 10.833 ( 12.393 -12.754 5.605) 18.646 11.443 ( -2.827 7.836 -0.709) 8.361 12.028 ( 12.616 6.066 -5.440) 15.019 ======================= Grid point 51 (45/96) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -0.000 -0.000 -25.822) 25.822 0.557 ( -0.000 -0.000 -28.310) 28.310 0.847 ( -0.000 -0.000 -42.971) 42.971 2.784 ( 0.000 0.000 9.908) 9.908 2.841 ( 0.000 0.000 2.619) 2.619 2.935 ( -0.000 -0.000 -2.359) 2.359 3.211 ( -0.000 -0.000 -5.458) 5.458 3.231 ( -0.000 -0.000 -13.013) 13.013 3.239 ( -0.000 -0.000 -7.535) 7.535 3.274 ( 0.000 0.000 2.907) 2.907 3.622 ( -0.000 -0.000 -3.406) 3.406 3.645 ( -0.000 -0.000 -5.264) 5.264 3.767 ( -0.000 -0.000 -7.495) 7.495 4.201 ( -0.000 -0.000 -0.472) 0.472 4.477 ( 0.000 0.000 0.565) 0.565 4.482 ( -0.000 -0.000 -6.355) 6.355 4.586 ( 0.000 0.000 10.107) 10.107 4.638 ( 0.000 0.000 2.025) 2.025 5.187 ( -0.000 -0.000 -17.542) 17.542 5.409 ( 0.000 0.000 5.114) 5.114 5.868 ( 0.000 0.000 3.798) 3.798 6.116 ( -0.000 -0.000 -3.381) 3.381 6.618 ( 0.000 0.000 4.664) 4.664 6.645 ( 0.000 0.000 7.010) 7.010 6.794 ( -0.000 -0.000 -0.473) 0.473 7.035 ( -0.000 -0.000 -0.530) 0.530 7.059 ( 0.000 0.000 0.833) 0.833 7.093 ( -0.000 -0.000 -0.025) 0.025 7.342 ( 0.000 0.000 9.169) 9.169 7.671 ( -0.000 -0.000 -1.334) 1.334 7.688 ( -0.000 -0.000 -4.595) 4.595 8.068 ( 0.000 0.000 0.262) 0.262 8.463 ( -0.000 -0.000 -2.550) 2.550 8.651 ( 0.000 0.000 3.834) 3.834 9.836 ( 0.000 0.000 3.638) 3.638 9.839 ( 0.000 0.000 0.136) 0.136 10.162 ( 0.000 0.000 4.057) 4.057 10.374 ( 0.000 0.000 2.280) 2.280 10.902 ( 0.000 0.000 3.660) 3.660 11.028 ( 0.000 0.000 2.405) 2.405 11.696 ( 0.000 0.000 2.436) 2.436 12.176 ( 0.000 0.000 6.017) 6.017 ======================= Grid point 53 (46/96) ======================= q-point: (-0.10 -0.10 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 14.463 18.504 1.339) 23.523 1.604 ( 16.518 12.572 -10.624) 23.319 2.328 ( 9.959 13.639 -2.082) 17.016 2.593 ( -0.020 0.478 -0.992) 1.102 2.756 ( 4.811 -1.948 -4.504) 6.872 2.900 ( 6.080 -1.690 4.825) 7.944 3.134 ( 0.423 -1.294 -8.265) 8.377 3.495 ( -2.449 10.290 5.061) 11.726 3.588 ( 2.229 10.507 -2.665) 11.066 3.781 ( 1.498 6.975 -3.921) 8.140 3.816 ( 11.950 1.947 1.718) 12.228 4.032 ( 5.237 9.280 1.188) 10.721 4.130 ( 5.878 0.131 1.797) 6.148 4.340 ( 8.974 3.897 -4.296) 10.686 4.391 ( 4.281 -2.132 -3.571) 5.968 4.612 ( 2.159 7.300 -5.356) 9.308 4.729 ( 3.085 8.845 1.281) 9.454 4.898 ( -6.971 -0.538 -5.553) 8.929 5.053 ( -8.020 -3.783 0.594) 8.888 5.374 ( -2.480 1.518 6.955) 7.538 5.503 ( -1.968 -11.559 3.863) 12.345 6.075 ( -10.272 -10.264 2.087) 14.670 6.285 ( 5.261 -0.237 -1.286) 5.421 6.354 ( -1.593 -7.312 2.394) 7.857 6.607 ( -8.112 -6.244 4.754) 11.287 6.741 ( -10.481 -3.931 -0.619) 11.211 7.053 ( 7.084 7.476 -1.500) 10.408 7.254 ( 8.681 7.184 3.025) 11.667 7.491 ( 1.126 10.324 -5.899) 11.944 7.806 ( 0.710 5.818 -1.370) 6.020 8.077 ( 2.905 3.443 6.478) 7.890 8.229 ( 2.879 0.924 -1.063) 3.205 8.527 ( -6.413 -1.071 2.572) 6.993 8.891 ( 6.644 -8.447 13.343) 17.133 9.352 ( -6.514 -5.389 -4.907) 9.775 9.556 ( 2.068 -2.859 -2.808) 4.509 10.066 ( 2.363 -15.903 -0.271) 16.080 10.140 ( -6.658 -9.271 1.083) 11.465 10.433 ( -2.936 -9.356 0.051) 9.807 10.733 ( -12.868 -11.321 -4.010) 17.602 11.448 ( 2.634 7.704 0.061) 8.142 12.117 ( -15.051 4.996 3.433) 16.225 ======================= Grid point 54 (47/96) ======================= q-point: (-0.10 -0.10 0.53) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( 5.378 13.875 -1.743) 14.983 2.037 ( 8.009 4.204 -6.671) 11.239 2.389 ( 3.406 -4.207 1.644) 5.657 2.507 ( -1.063 -8.266 -0.612) 8.357 2.989 ( 2.379 2.553 2.640) 4.376 3.049 ( 0.699 0.877 -1.142) 1.601 3.234 ( -1.442 20.884 3.041) 21.153 3.526 ( 4.670 -12.087 10.603) 16.743 3.831 ( 4.356 7.287 -0.949) 8.543 3.934 ( -2.070 9.040 -5.190) 10.627 4.057 ( 5.853 -0.515 -6.162) 8.514 4.122 ( 1.805 -2.190 -2.608) 3.854 4.324 ( 5.634 5.073 3.535) 8.365 4.445 ( -0.654 0.576 0.323) 0.929 4.594 ( 5.385 1.591 5.615) 7.941 4.658 ( -3.806 2.021 -3.542) 5.578 4.871 ( 1.122 6.916 -3.615) 7.884 4.906 ( 1.403 1.819 -2.188) 3.173 4.993 ( 0.596 2.494 -0.073) 2.565 5.165 ( -2.404 -8.820 5.459) 10.647 5.307 ( -0.327 -4.121 -0.972) 4.247 5.593 ( -14.276 -10.392 -0.000) 17.658 6.226 ( 1.813 -4.845 0.864) 5.245 6.298 ( -8.952 -2.322 1.431) 9.358 6.412 ( 5.326 2.017 0.491) 5.717 6.561 ( -4.197 -3.514 0.048) 5.474 7.318 ( 9.637 1.825 -1.723) 9.958 7.464 ( -5.770 4.436 -0.555) 7.299 7.865 ( 11.395 15.464 6.132) 20.164 8.016 ( 2.994 10.621 -0.718) 11.058 8.197 ( 3.096 0.122 6.858) 7.525 8.286 ( 4.213 -0.928 -1.642) 4.616 8.329 ( -9.695 -1.155 3.055) 10.230 8.615 ( -4.887 -18.184 8.978) 20.860 9.338 ( 3.688 5.897 -10.252) 12.389 9.598 ( 1.041 -1.250 -8.522) 8.676 9.699 ( -3.233 -10.925 -3.243) 11.846 9.857 ( -5.873 -8.374 -0.798) 10.259 10.248 ( -6.431 2.740 0.850) 7.042 10.343 ( -2.167 -11.212 0.537) 11.432 11.663 ( 7.137 4.473 0.581) 8.443 11.896 ( -11.518 -0.348 1.534) 11.625 ======================= Grid point 58 (48/96) ======================= q-point: ( 0.31 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 0.000 19.004 6.256) 20.008 1.653 ( 0.000 25.832 -4.015) 26.142 2.318 ( -0.000 -2.961 -0.054) 2.961 2.405 ( -0.000 -8.534 -6.299) 10.607 2.577 ( -0.000 -5.363 2.139) 5.774 3.114 ( 0.000 34.696 4.368) 34.970 3.230 ( -0.000 5.059 -4.539) 6.797 3.532 ( 0.000 4.716 6.997) 8.438 3.546 ( 0.000 -6.418 7.647) 9.983 3.789 ( -0.000 3.066 -4.554) 5.490 3.842 ( 0.000 2.240 -1.202) 2.542 3.997 ( 0.000 11.755 2.019) 11.927 4.088 ( 0.000 3.815 6.326) 7.387 4.219 ( 0.000 -0.155 5.925) 5.927 4.555 ( 0.000 21.041 -0.085) 21.041 4.789 ( -0.000 4.037 -2.538) 4.769 4.801 ( 0.000 10.358 0.290) 10.362 5.034 ( -0.000 -5.393 0.198) 5.396 5.155 ( -0.000 -6.699 -2.150) 7.036 5.248 ( -0.000 -14.545 -5.585) 15.580 5.366 ( -0.000 -3.360 -4.392) 5.530 5.977 ( -0.000 -12.127 0.280) 12.131 6.161 ( 0.000 2.424 2.166) 3.251 6.342 ( -0.000 -4.397 1.303) 4.586 6.681 ( -0.000 -4.545 -4.564) 6.441 6.950 ( 0.000 1.169 0.222) 1.190 6.967 ( -0.000 -8.640 1.261) 8.731 7.317 ( 0.000 17.990 0.470) 17.996 7.576 ( -0.000 -6.230 0.496) 6.250 7.709 ( 0.000 9.357 3.257) 9.907 7.981 ( 0.000 -1.529 2.035) 2.545 8.278 ( -0.000 8.019 -9.595) 12.505 8.681 ( -0.000 -1.109 -9.560) 9.624 8.702 ( -0.000 -3.106 -4.039) 5.095 9.234 ( -0.000 -18.805 4.685) 19.380 9.246 ( 0.000 -0.783 7.388) 7.429 9.839 ( -0.000 -2.638 0.948) 2.803 9.915 ( -0.000 -13.671 4.766) 14.478 10.568 ( -0.000 1.020 -8.208) 8.272 11.061 ( 0.000 -2.466 2.988) 3.875 11.488 ( 0.000 0.296 2.209) 2.229 12.459 ( -0.000 -6.951 -3.510) 7.787 ======================= Grid point 59 (49/96) ======================= q-point: ( 0.31 -0.11 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 12.509 11.327 -1.443) 16.937 2.059 ( 1.551 9.088 -10.484) 13.962 2.331 ( 1.556 2.372 -0.726) 2.928 2.367 ( 2.261 9.385 -4.439) 10.626 2.566 ( 6.049 -2.024 2.641) 6.904 3.151 ( -3.722 -19.570 3.448) 20.217 3.383 ( 0.981 7.567 -4.952) 9.097 3.672 ( 4.559 4.387 2.787) 6.914 3.704 ( -2.139 0.749 1.992) 3.017 3.839 ( -0.583 17.301 -2.197) 17.449 3.993 ( 2.638 0.681 -2.606) 3.770 4.045 ( 2.043 0.804 0.622) 2.282 4.235 ( 2.527 7.375 2.725) 8.259 4.334 ( 5.808 2.243 -1.124) 6.326 4.737 ( -1.964 -4.842 -1.217) 5.365 4.807 ( -2.726 -1.434 -3.340) 4.543 4.883 ( -4.027 -0.385 -0.724) 4.110 4.968 ( 3.053 4.790 -1.192) 5.804 5.031 ( 0.347 -2.373 -1.137) 2.654 5.113 ( -5.216 2.301 -0.454) 5.719 5.236 ( 0.841 -7.557 -0.658) 7.632 5.759 ( -0.912 -8.495 5.130) 9.966 6.227 ( -5.579 -0.702 3.234) 6.486 6.288 ( 3.663 5.961 -0.409) 7.009 6.545 ( -5.205 -4.198 -4.252) 7.925 6.757 ( -6.027 -2.773 4.451) 7.989 6.998 ( 4.203 -0.202 0.098) 4.209 7.447 ( 5.618 -14.523 -0.595) 15.583 7.703 ( 3.701 11.865 -3.200) 12.834 7.893 ( 0.668 9.349 -1.057) 9.432 8.025 ( 4.187 0.639 3.704) 5.627 8.373 ( -1.735 1.678 -11.607) 11.855 8.562 ( -0.178 -7.156 -8.059) 10.779 8.615 ( -1.630 -0.459 0.298) 1.719 9.154 ( 5.336 4.930 10.144) 12.477 9.305 ( 4.959 -1.443 3.268) 6.111 9.601 ( 0.450 -11.600 1.434) 11.697 9.854 ( -4.140 2.269 9.355) 10.479 10.535 ( -6.135 1.791 -8.973) 11.016 10.921 ( -10.253 1.936 7.853) 13.059 11.469 ( 2.529 -3.815 -0.370) 4.592 12.213 ( -7.078 -9.872 0.799) 12.173 ======================= Grid point 60 (50/96) ======================= q-point: (-0.69 -0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -1.947 -2.269 -15.731) 16.013 2.287 ( 9.850 0.539 -0.101) 9.865 2.442 ( -2.146 0.731 10.095) 10.347 2.571 ( -0.631 -14.650 -6.375) 15.990 2.674 ( 3.029 6.945 -0.729) 7.612 2.812 ( 2.354 11.754 -6.420) 13.598 3.473 ( -3.915 -1.971 0.279) 4.392 3.541 ( -0.042 -6.240 3.611) 7.209 3.708 ( -1.888 -10.891 4.843) 12.067 3.897 ( 6.971 2.406 -2.380) 7.749 4.106 ( -6.056 5.546 -10.107) 13.022 4.194 ( 2.136 -3.738 -7.870) 8.971 4.324 ( -0.301 -0.274 -3.599) 3.622 4.384 ( 4.699 -3.618 -4.565) 7.484 4.683 ( 1.517 2.055 -1.024) 2.752 4.709 ( -2.599 -1.942 7.664) 8.323 4.816 ( -2.616 -7.249 -3.938) 8.654 4.854 ( -6.616 -3.797 0.501) 7.645 5.075 ( -0.985 6.149 0.525) 6.249 5.182 ( 5.626 -2.649 -0.803) 6.271 5.228 ( 1.780 10.789 1.995) 11.116 5.654 ( -1.910 1.493 9.260) 9.572 6.147 ( -3.675 2.782 3.545) 5.815 6.353 ( -2.680 -0.736 0.522) 2.828 6.520 ( 2.037 4.824 -2.930) 6.000 6.668 ( -4.494 4.422 1.089) 6.398 7.109 ( 7.757 -1.053 0.612) 7.852 7.229 ( 3.815 -16.150 -0.923) 16.620 7.743 ( -3.236 -9.091 -2.913) 10.080 7.961 ( -1.507 -1.067 -3.541) 3.994 8.118 ( 1.751 2.969 -3.448) 4.875 8.377 ( -1.485 0.278 -5.608) 5.808 8.588 ( 1.066 1.469 -1.338) 2.255 8.620 ( 1.801 6.190 -1.207) 6.559 9.313 ( 4.686 -6.010 -0.087) 7.621 9.371 ( 2.562 2.304 1.909) 3.939 9.549 ( 3.083 -1.192 8.496) 9.117 9.912 ( 2.745 14.556 15.921) 21.746 10.456 ( -7.532 7.900 -5.938) 12.426 10.876 ( -6.779 10.820 5.440) 13.879 11.451 ( 5.659 -6.773 -3.409) 9.461 11.841 ( -8.376 -11.449 3.762) 14.676 ======================= Grid point 61 (51/96) ======================= q-point: ( 0.31 -0.11 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( -9.426 -13.447 -3.742) 16.843 1.905 ( -16.852 -8.015 -7.846) 20.243 2.482 ( 8.159 -1.173 -2.253) 8.545 2.618 ( -0.417 4.501 -1.755) 4.849 2.806 ( -0.047 3.286 -2.863) 4.359 3.150 ( -3.838 9.678 5.225) 11.648 3.164 ( 1.437 -13.295 3.653) 13.862 3.405 ( -2.002 -6.273 4.414) 7.928 3.598 ( -6.245 5.606 -0.092) 8.392 3.827 ( -8.402 -8.504 -3.021) 12.331 4.057 ( -3.546 -2.663 -8.237) 9.355 4.094 ( -0.261 0.527 -4.760) 4.796 4.306 ( 0.621 -1.219 2.665) 2.996 4.454 ( -0.052 -8.947 -2.193) 9.212 4.506 ( 1.322 -1.625 -0.026) 2.095 4.530 ( -4.150 -6.005 7.725) 10.628 4.778 ( -1.606 6.432 -2.127) 6.963 4.864 ( -2.055 2.364 -0.910) 3.262 5.030 ( -1.872 -1.924 -4.829) 5.525 5.209 ( -1.020 -0.515 3.378) 3.566 5.643 ( 12.901 7.729 -1.545) 15.118 5.719 ( 0.222 6.400 3.139) 7.132 6.222 ( 6.528 3.066 3.228) 7.902 6.351 ( 2.391 0.621 -0.019) 2.471 6.523 ( -5.185 0.864 -7.349) 9.035 6.775 ( -0.866 8.362 2.034) 8.649 7.030 ( 0.074 -7.146 1.493) 7.300 7.201 ( 3.024 -5.220 1.822) 6.302 7.414 ( 2.034 -14.273 1.456) 14.491 7.891 ( -11.831 3.099 -5.579) 13.443 8.091 ( -1.481 -3.889 -2.578) 4.895 8.372 ( 1.296 1.217 0.376) 1.817 8.481 ( -8.495 1.419 0.567) 8.631 8.905 ( 12.070 2.434 -0.950) 12.350 9.330 ( -0.898 0.766 -5.095) 5.230 9.355 ( 3.513 -2.375 0.928) 4.340 9.677 ( 12.113 -0.851 3.127) 12.539 10.414 ( 5.321 17.484 7.710) 19.835 10.621 ( 1.200 16.988 -0.504) 17.038 11.004 ( -1.976 9.671 5.049) 11.087 11.350 ( 0.527 -12.961 -2.687) 13.247 11.538 ( 0.238 -8.182 2.279) 8.497 ======================= Grid point 62 (52/96) ======================= q-point: ( 0.31 -0.11 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( -15.216 0.000 5.640) 16.228 1.480 ( -21.276 -0.000 -7.077) 22.422 2.521 ( -15.074 0.000 16.158) 22.098 2.710 ( -0.822 -0.000 -8.389) 8.429 2.738 ( 2.470 -0.000 -3.166) 4.015 2.898 ( 0.284 -0.000 -7.048) 7.054 3.277 ( -4.227 0.000 4.775) 6.377 3.298 ( -0.122 0.000 6.563) 6.564 3.538 ( -9.010 0.000 2.136) 9.260 3.582 ( -3.302 0.000 4.337) 5.451 3.892 ( -10.650 0.000 -0.949) 10.692 3.976 ( -7.992 -0.000 -4.316) 9.083 4.294 ( -1.286 0.000 -0.077) 1.288 4.333 ( 1.008 0.000 5.664) 5.753 4.365 ( -7.108 0.000 6.791) 9.831 4.575 ( 0.568 0.000 0.835) 1.010 4.812 ( -2.422 -0.000 -7.936) 8.297 4.892 ( -1.282 -0.000 -3.043) 3.302 4.992 ( 3.511 -0.000 -2.823) 4.505 5.137 ( -1.316 0.000 5.674) 5.825 5.736 ( 0.389 -0.000 -1.067) 1.136 6.058 ( 15.179 -0.000 -3.012) 15.475 6.394 ( -2.798 -0.000 -4.301) 5.131 6.436 ( 4.534 -0.000 -1.521) 4.783 6.524 ( 13.923 -0.000 -3.092) 14.262 6.842 ( -7.015 0.000 10.578) 12.693 6.932 ( -0.069 -0.000 -1.969) 1.970 7.066 ( 0.607 0.000 0.433) 0.746 7.388 ( -0.513 -0.000 -3.025) 3.068 7.620 ( -10.987 0.000 4.654) 11.932 8.062 ( 0.532 -0.000 -5.049) 5.077 8.324 ( -8.117 0.000 2.350) 8.451 8.455 ( 4.671 -0.000 -0.134) 4.672 9.178 ( 13.529 -0.000 2.173) 13.702 9.234 ( -8.300 -0.000 -11.195) 13.936 9.500 ( 10.114 -0.000 -1.179) 10.183 9.929 ( 13.218 -0.000 -2.358) 13.427 10.613 ( -0.590 -0.000 -4.239) 4.280 10.979 ( -1.269 0.000 9.802) 9.884 11.075 ( 1.024 -0.000 -3.448) 3.597 11.219 ( 6.165 0.000 2.703) 6.731 11.467 ( 5.617 -0.000 1.105) 5.725 ======================= Grid point 65 (53/96) ======================= q-point: (-0.27 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -0.000 -4.961 -22.138) 22.687 1.134 ( -0.000 -5.991 -25.539) 26.232 1.943 ( -0.000 -27.943 -28.815) 40.139 2.592 ( 0.000 1.765 8.221) 8.408 2.725 ( 0.000 6.552 1.861) 6.811 2.839 ( 0.000 12.605 -4.840) 13.502 3.311 ( -0.000 -10.807 3.410) 11.332 3.337 ( -0.000 6.214 -9.278) 11.167 3.498 ( -0.000 -10.047 -5.516) 11.461 3.530 ( -0.000 -3.266 -10.952) 11.428 3.789 ( -0.000 -8.215 -4.241) 9.245 3.846 ( -0.000 -4.881 -8.930) 10.176 4.016 ( -0.000 -4.160 -13.812) 14.424 4.163 ( 0.000 8.095 2.531) 8.481 4.372 ( -0.000 -6.938 -3.007) 7.561 4.433 ( 0.000 2.797 -1.411) 3.133 4.658 ( -0.000 -0.451 -7.886) 7.899 4.889 ( -0.000 -18.125 4.791) 18.748 5.247 ( 0.000 2.557 8.349) 8.732 5.407 ( -0.000 5.895 -8.256) 10.145 5.676 ( 0.000 9.783 5.550) 11.247 6.222 ( -0.000 -1.070 -6.275) 6.366 6.313 ( 0.000 10.029 9.794) 14.018 6.477 ( 0.000 2.512 5.730) 6.257 6.824 ( -0.000 -2.230 -1.151) 2.509 6.845 ( 0.000 9.047 2.836) 9.481 7.033 ( 0.000 -0.082 1.371) 1.374 7.089 ( 0.000 2.041 11.591) 11.769 7.423 ( -0.000 -16.312 -6.288) 17.482 7.706 ( -0.000 0.553 -2.773) 2.828 7.857 ( -0.000 -2.917 -3.183) 4.317 8.059 ( -0.000 0.728 -0.625) 0.960 8.546 ( 0.000 0.225 6.957) 6.960 8.594 ( -0.000 -4.641 -4.632) 6.557 9.535 ( 0.000 11.000 5.895) 12.480 9.873 ( 0.000 -2.235 5.062) 5.533 9.923 ( 0.000 12.133 7.255) 14.137 10.361 ( 0.000 -2.408 5.065) 5.608 10.595 ( 0.000 13.634 2.569) 13.874 11.145 ( -0.000 -7.100 1.362) 7.229 11.432 ( 0.000 9.254 1.204) 9.332 12.207 ( 0.000 -11.101 13.338) 17.353 ======================= Grid point 66 (54/96) ======================= q-point: (-0.27 -0.13 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( 5.289 -0.000 -24.501) 25.066 1.111 ( 2.869 -0.000 -23.439) 23.614 1.866 ( 20.615 -0.000 -27.675) 34.509 2.677 ( 5.237 0.000 5.485) 7.583 2.770 ( -2.022 0.000 1.078) 2.291 2.965 ( -2.336 0.000 2.874) 3.704 3.217 ( 1.703 -0.000 -2.645) 3.146 3.304 ( -3.315 -0.000 -7.900) 8.568 3.505 ( 1.488 -0.000 -12.618) 12.705 3.524 ( 7.287 -0.000 -9.209) 11.743 3.677 ( -0.110 -0.000 -2.435) 2.437 3.745 ( -0.811 -0.000 -6.040) 6.094 4.128 ( 11.211 -0.000 -13.330) 17.418 4.229 ( 1.561 -0.000 -0.573) 1.662 4.440 ( 1.684 -0.000 -0.162) 1.692 4.532 ( -2.874 -0.000 -3.499) 4.528 4.583 ( 6.601 0.000 1.960) 6.886 4.725 ( 4.786 -0.000 -2.684) 5.487 5.204 ( -6.511 0.000 7.696) 10.081 5.398 ( -6.324 -0.000 -7.865) 10.092 5.734 ( -3.023 0.000 6.010) 6.727 6.278 ( 4.037 -0.000 -4.573) 6.100 6.367 ( -5.722 0.000 9.820) 11.365 6.482 ( -1.472 0.000 6.870) 7.026 6.834 ( 2.384 -0.000 -0.213) 2.393 6.958 ( -8.284 0.000 2.443) 8.637 6.991 ( -10.277 0.000 2.940) 10.689 7.055 ( 1.985 0.000 1.512) 2.495 7.095 ( 0.710 -0.000 -0.083) 0.714 7.806 ( 6.825 -0.000 0.652) 6.856 7.808 ( -1.796 -0.000 -9.886) 10.048 8.147 ( 5.921 -0.000 -0.849) 5.981 8.546 ( 0.273 0.000 0.203) 0.340 8.640 ( 8.105 0.000 3.975) 9.027 9.690 ( -3.605 0.000 7.690) 8.493 9.714 ( -8.394 0.000 2.621) 8.794 9.988 ( -1.642 0.000 15.050) 15.139 10.427 ( 6.221 -0.000 -0.333) 6.230 10.847 ( 3.705 0.000 3.914) 5.389 10.972 ( 0.722 0.000 3.827) 3.894 11.563 ( -6.481 0.000 3.402) 7.320 11.899 ( -10.398 0.000 5.535) 11.780 ======================= Grid point 68 (55/96) ======================= q-point: (-0.27 -0.13 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.667 ( 8.975 13.542 -0.601) 16.257 2.067 ( 5.606 18.191 -10.607) 21.791 2.405 ( 3.851 -3.673 1.696) 5.586 2.592 ( -2.360 4.734 1.829) 5.597 2.777 ( 0.058 4.557 3.339) 5.650 2.952 ( 1.633 -12.282 1.405) 12.470 3.330 ( 0.043 -9.603 -3.436) 10.200 3.515 ( 5.610 9.315 -5.222) 12.063 3.667 ( 0.618 10.937 -1.589) 11.069 3.848 ( 1.068 5.654 -1.997) 6.091 3.976 ( 4.717 6.519 -0.526) 8.064 4.063 ( 1.467 10.204 2.954) 10.723 4.290 ( 6.968 -2.501 -2.561) 7.833 4.435 ( 7.267 -0.889 2.077) 7.610 4.531 ( 0.601 -0.224 -1.451) 1.587 4.676 ( -11.974 0.388 2.116) 12.166 4.824 ( 4.332 11.046 -1.481) 11.957 4.841 ( 1.031 3.075 -5.559) 6.436 4.992 ( -4.182 -2.044 0.444) 4.676 5.217 ( -0.065 -3.218 2.303) 3.957 5.449 ( 5.824 -10.481 1.317) 12.062 5.757 ( -14.008 -8.806 3.242) 16.861 6.283 ( 0.671 -4.532 3.204) 5.591 6.320 ( -4.051 -2.373 1.448) 4.913 6.396 ( -1.992 -0.651 -0.443) 2.142 6.649 ( -1.462 -5.941 0.174) 6.121 7.237 ( 4.019 14.362 -2.755) 15.166 7.317 ( 5.257 3.376 1.725) 6.482 7.624 ( -0.182 0.178 1.232) 1.258 7.777 ( -0.555 15.112 -1.865) 15.237 8.098 ( 5.009 2.929 0.920) 5.875 8.322 ( 1.581 -3.375 0.441) 3.753 8.402 ( -3.362 -2.372 -2.225) 4.678 8.742 ( -0.270 -12.580 7.097) 14.446 9.349 ( -1.993 5.739 -3.401) 6.963 9.538 ( -0.201 3.826 1.178) 4.008 9.884 ( -6.030 1.436 4.333) 7.563 10.152 ( -0.496 -15.455 -0.980) 15.494 10.418 ( -1.510 -17.900 -1.586) 18.034 10.660 ( -2.323 -18.193 -2.632) 18.529 11.533 ( 5.810 8.810 -0.640) 10.573 11.790 ( -10.682 6.070 3.036) 12.656 ======================= Grid point 69 (56/96) ======================= q-point: ( 0.73 -0.13 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( -6.639 13.313 -0.777) 14.897 2.287 ( 5.687 -4.948 -1.508) 7.688 2.397 ( -3.190 -1.336 4.697) 5.833 2.484 ( -4.015 -13.823 -3.064) 14.717 2.877 ( -7.936 7.922 -1.672) 11.337 2.991 ( -1.398 23.759 2.176) 23.900 3.188 ( 6.170 -9.167 1.637) 11.171 3.493 ( 6.472 -16.009 7.376) 18.777 3.860 ( -1.090 7.483 -0.140) 7.563 3.985 ( -1.079 -3.454 0.376) 3.638 4.102 ( -6.196 10.694 -6.035) 13.754 4.248 ( -4.892 7.590 -0.311) 9.035 4.351 ( -0.400 -1.179 -1.503) 1.952 4.465 ( -9.047 2.313 5.738) 10.960 4.495 ( 6.706 -4.272 0.610) 7.975 4.664 ( 10.305 0.430 1.994) 10.505 4.867 ( -4.481 0.921 -1.083) 4.701 4.946 ( 0.979 2.702 -0.943) 3.025 5.029 ( -0.454 2.600 -1.479) 3.026 5.079 ( 0.518 -7.542 0.921) 7.616 5.321 ( -6.602 -0.441 0.911) 6.679 5.543 ( 11.237 -5.197 -3.272) 12.806 6.180 ( -2.720 -0.554 -1.149) 3.004 6.265 ( 4.351 -1.371 0.556) 4.595 6.435 ( -2.856 -0.132 1.838) 3.399 6.543 ( 4.535 -2.726 -0.721) 5.340 7.336 ( -9.939 1.933 -1.415) 10.223 7.557 ( 7.739 -0.318 -3.800) 8.627 7.684 ( -4.191 18.926 9.122) 21.423 8.021 ( -4.602 -1.352 1.256) 4.958 8.126 ( 0.064 -2.747 6.119) 6.708 8.218 ( 0.108 1.651 -2.301) 2.834 8.395 ( 0.671 -7.210 2.999) 7.838 8.478 ( 4.782 -4.847 -1.112) 6.899 9.491 ( -5.202 8.972 -2.715) 10.720 9.647 ( -5.308 7.516 -3.013) 9.682 9.801 ( 0.960 -1.952 -2.685) 3.455 9.855 ( 1.279 -15.026 -7.640) 16.905 10.135 ( 0.943 -0.386 0.011) 1.019 10.428 ( 11.420 -13.176 3.418) 17.768 11.664 ( -8.026 2.797 0.955) 8.553 11.839 ( 10.178 3.474 -0.597) 10.771 ======================= Grid point 70 (57/96) ======================= q-point: (-0.27 -0.13 -0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( -9.484 -17.573 0.241) 19.971 1.973 ( -17.239 -2.699 -10.143) 20.183 2.333 ( -0.697 4.592 -0.162) 4.647 2.450 ( -4.996 9.369 2.073) 10.818 2.784 ( -7.940 0.836 2.235) 8.291 3.089 ( 4.413 -17.380 1.767) 18.018 3.286 ( 3.325 -2.197 1.978) 4.449 3.486 ( 6.053 7.109 -6.068) 11.135 3.801 ( -3.811 -4.943 -4.634) 7.774 3.882 ( -13.026 -5.339 1.305) 14.138 3.934 ( -3.312 1.804 0.578) 3.815 4.129 ( -6.700 -8.778 -4.227) 11.824 4.228 ( -2.649 -2.086 -5.167) 6.170 4.392 ( 0.047 -7.971 6.878) 10.528 4.546 ( 2.474 -1.400 -5.250) 5.970 4.796 ( -1.361 -0.162 -1.201) 1.823 4.883 ( 1.689 -0.600 2.185) 2.826 4.945 ( 1.017 1.703 -1.574) 2.532 5.020 ( 0.244 -1.210 0.324) 1.277 5.090 ( 1.961 6.792 -0.243) 7.074 5.287 ( 0.219 2.512 5.641) 6.179 5.833 ( 10.122 7.451 2.186) 12.757 6.206 ( 2.485 3.170 0.856) 4.118 6.319 ( -4.171 -0.780 -1.084) 4.379 6.412 ( 6.903 4.099 2.855) 8.521 6.685 ( 8.304 1.710 0.197) 8.481 7.136 ( -9.526 -0.371 -0.302) 9.538 7.492 ( -4.128 -15.524 -1.633) 16.146 7.736 ( 0.769 -6.695 1.008) 6.814 7.855 ( -9.774 7.091 -0.084) 12.075 8.070 ( 2.098 -6.762 1.628) 7.265 8.186 ( -5.112 2.953 0.102) 5.905 8.459 ( 5.820 3.863 2.043) 7.278 8.593 ( 2.607 3.253 2.091) 4.664 9.412 ( -4.595 0.652 -0.825) 4.714 9.478 ( -7.486 -0.190 -0.765) 7.527 9.850 ( -3.565 8.812 3.839) 10.252 9.999 ( 8.144 6.875 -10.216) 14.764 10.225 ( 3.430 3.070 7.795) 9.052 10.678 ( 18.423 2.945 -2.913) 18.883 11.547 ( -3.520 -2.640 0.130) 4.402 12.092 ( 11.687 -0.550 2.565) 11.977 ======================= Grid point 72 (58/96) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 21.588 -0.000) 21.588 1.138 ( 0.000 29.790 -0.000) 29.790 1.951 ( 0.000 39.309 -0.000) 39.309 2.641 ( 0.000 2.307 -0.000) 2.307 2.658 ( -0.000 -8.020 0.000) 8.020 2.681 ( -0.000 -8.924 0.000) 8.924 3.180 ( 0.000 5.705 -0.000) 5.705 3.344 ( 0.000 4.872 -0.000) 4.872 3.574 ( 0.000 0.751 -0.000) 0.751 3.663 ( 0.000 13.347 -0.000) 13.347 3.709 ( 0.000 9.997 -0.000) 9.997 3.731 ( 0.000 6.164 -0.000) 6.164 4.054 ( -0.000 -4.913 0.000) 4.913 4.088 ( 0.000 23.388 -0.000) 23.388 4.227 ( -0.000 -6.142 0.000) 6.142 4.541 ( 0.000 14.230 -0.000) 14.230 4.818 ( -0.000 -1.463 0.000) 1.463 4.986 ( 0.000 4.672 -0.000) 4.672 5.258 ( 0.000 2.918 -0.000) 2.918 5.404 ( 0.000 2.348 -0.000) 2.348 5.608 ( -0.000 -14.147 0.000) 14.147 6.092 ( 0.000 1.105 -0.000) 1.105 6.197 ( -0.000 -8.153 0.000) 8.153 6.460 ( -0.000 -7.654 0.000) 7.654 6.833 ( -0.000 -6.376 0.000) 6.376 6.876 ( 0.000 5.489 -0.000) 5.489 7.086 ( 0.000 4.324 -0.000) 4.324 7.157 ( -0.000 -9.610 0.000) 9.610 7.490 ( 0.000 8.156 -0.000) 8.156 7.637 ( -0.000 -1.702 0.000) 1.702 8.015 ( -0.000 -2.639 0.000) 2.639 8.281 ( 0.000 3.931 -0.000) 3.931 8.725 ( 0.000 2.274 -0.000) 2.274 8.924 ( -0.000 -5.310 0.000) 5.310 9.038 ( 0.000 3.384 -0.000) 3.384 9.678 ( -0.000 -24.317 0.000) 24.317 9.787 ( -0.000 -1.285 0.000) 1.285 10.259 ( -0.000 -16.605 0.000) 16.605 10.634 ( -0.000 -0.448 0.000) 0.448 11.114 ( -0.000 -4.179 0.000) 4.179 11.396 ( 0.000 6.235 -0.000) 6.235 12.642 ( -0.000 -5.936 0.000) 5.936 ======================= Grid point 73 (59/96) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( 17.943 18.181 -0.000) 25.544 1.742 ( 2.735 26.899 -0.000) 27.037 2.284 ( -0.308 -0.036 0.000) 0.310 2.525 ( 1.806 -6.919 0.000) 7.151 2.615 ( 8.260 -7.055 0.000) 10.863 3.086 ( -0.037 36.988 -0.000) 36.988 3.260 ( -4.376 6.958 -0.000) 8.220 3.474 ( 3.488 -12.385 0.000) 12.867 3.549 ( 10.204 4.323 -0.000) 11.082 3.817 ( -1.624 5.412 -0.000) 5.650 3.940 ( -0.598 10.472 -0.000) 10.489 4.003 ( 10.475 9.445 -0.000) 14.105 4.033 ( 1.771 -3.890 0.000) 4.274 4.225 ( 5.653 3.123 -0.000) 6.459 4.544 ( -0.936 21.818 -0.000) 21.838 4.731 ( -4.204 4.090 -0.000) 5.866 4.872 ( 3.389 8.133 -0.000) 8.811 4.947 ( -7.347 -0.743 0.000) 7.385 5.139 ( -4.271 -4.684 0.000) 6.339 5.293 ( -1.251 -15.386 0.000) 15.437 5.434 ( 0.729 -6.720 0.000) 6.759 5.967 ( -1.186 -13.850 0.000) 13.900 6.187 ( 4.570 3.608 -0.000) 5.823 6.277 ( -4.397 -6.554 0.000) 7.892 6.695 ( -3.309 -2.475 0.000) 4.132 6.820 ( -11.139 -10.468 0.000) 15.285 6.992 ( 4.400 1.107 -0.000) 4.537 7.384 ( 7.187 19.123 -0.000) 20.428 7.615 ( 0.220 -0.388 0.000) 0.446 7.702 ( 5.939 5.763 -0.000) 8.275 8.031 ( 5.991 -3.018 0.000) 6.709 8.366 ( -2.066 6.860 -0.000) 7.165 8.694 ( -5.762 -0.584 0.000) 5.792 8.913 ( 6.773 -1.683 0.000) 6.979 8.988 ( -5.891 -12.504 0.000) 13.822 9.335 ( 9.999 -9.584 0.000) 13.850 9.758 ( -1.666 -3.234 0.000) 3.638 9.912 ( -1.058 -16.884 0.000) 16.918 10.602 ( -6.380 4.073 -0.000) 7.569 10.860 ( -13.739 -6.390 0.000) 15.152 11.492 ( 2.168 1.799 -0.000) 2.817 12.391 ( -9.709 -7.188 0.000) 12.080 ======================= Grid point 74 (60/96) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 8.068 12.095 -0.000) 14.539 2.170 ( -2.987 11.974 -0.000) 12.341 2.254 ( 3.630 -0.557 -0.000) 3.673 2.492 ( 0.028 3.949 -0.000) 3.949 2.692 ( 9.656 -4.037 0.000) 10.466 3.157 ( 2.465 -15.691 0.000) 15.883 3.390 ( -2.659 3.861 -0.000) 4.688 3.589 ( -0.765 5.166 -0.000) 5.222 3.850 ( 0.013 -11.153 0.000) 11.153 3.854 ( 12.156 3.171 -0.000) 12.563 3.943 ( -1.663 17.537 -0.000) 17.615 4.174 ( -1.809 8.032 -0.000) 8.233 4.365 ( 0.938 -0.658 0.000) 1.146 4.432 ( 11.994 7.927 -0.000) 14.376 4.684 ( -1.579 1.372 -0.000) 2.092 4.730 ( -6.018 -5.378 0.000) 8.071 4.828 ( -2.452 1.335 -0.000) 2.792 4.979 ( -2.544 6.235 -0.000) 6.734 5.007 ( -2.227 -1.408 0.000) 2.635 5.163 ( 5.973 2.224 -0.000) 6.374 5.186 ( -3.669 -12.335 0.000) 12.869 5.640 ( -7.621 -8.539 0.000) 11.445 6.111 ( -1.391 -2.950 0.000) 3.262 6.366 ( 1.771 2.958 -0.000) 3.447 6.470 ( -5.124 -1.363 0.000) 5.302 6.608 ( -4.154 0.536 0.000) 4.188 7.122 ( 8.400 -0.706 -0.000) 8.430 7.518 ( 0.160 -9.978 0.000) 9.979 7.866 ( 6.832 4.770 -0.000) 8.333 7.963 ( 6.936 4.551 -0.000) 8.296 8.091 ( 5.376 -2.383 0.000) 5.880 8.445 ( -4.327 6.984 -0.000) 8.215 8.587 ( -8.715 -9.850 0.000) 13.152 8.605 ( 0.791 3.075 -0.000) 3.175 9.116 ( 7.075 10.254 -0.000) 12.458 9.468 ( 12.911 -3.792 0.000) 13.456 9.600 ( -9.191 -1.171 0.000) 9.265 9.606 ( -0.380 -11.629 0.000) 11.635 10.465 ( -14.582 -0.541 0.000) 14.592 10.591 ( -7.496 10.182 -0.000) 12.643 11.566 ( 5.764 -1.934 0.000) 6.080 12.027 ( -10.084 -9.587 0.000) 13.914 ======================= Grid point 75 (61/96) ======================= q-point: ( 0.14 -0.14 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.975 ( -11.742 -0.770 0.000) 11.767 2.006 ( -11.107 -11.287 0.000) 15.835 2.545 ( 9.003 6.243 -0.000) 10.956 2.598 ( -1.008 1.079 -0.000) 1.477 2.811 ( 5.646 0.323 -0.000) 5.656 2.924 ( -4.527 -3.741 0.000) 5.873 3.413 ( -7.215 7.610 -0.000) 10.487 3.434 ( 3.014 -16.228 0.000) 16.505 3.590 ( -1.050 -13.710 0.000) 13.750 4.016 ( -13.497 -5.051 0.000) 14.412 4.115 ( 8.569 1.439 -0.000) 8.689 4.196 ( -7.424 11.498 -0.000) 13.687 4.297 ( -1.870 -5.951 0.000) 6.238 4.512 ( -2.751 -8.228 0.000) 8.676 4.578 ( 1.775 -1.059 0.000) 2.067 4.684 ( -2.868 0.646 -0.000) 2.940 4.762 ( -5.019 -14.659 0.000) 15.494 4.790 ( -0.303 4.742 -0.000) 4.752 5.071 ( -5.607 2.847 -0.000) 6.288 5.160 ( 6.113 1.809 -0.000) 6.375 5.499 ( 15.723 10.130 -0.000) 18.704 5.501 ( -3.060 8.175 -0.000) 8.729 6.148 ( 7.905 1.290 -0.000) 8.009 6.332 ( 0.165 1.772 -0.000) 1.779 6.544 ( -6.175 3.107 -0.000) 6.912 6.612 ( 2.258 6.452 -0.000) 6.835 7.250 ( -2.141 -14.313 0.000) 14.472 7.259 ( 7.356 -3.016 0.000) 7.950 7.721 ( -0.209 -16.704 0.000) 16.705 7.960 ( -8.406 -4.632 0.000) 9.597 8.163 ( 0.444 -1.159 0.000) 1.241 8.342 ( -2.835 1.644 -0.000) 3.277 8.424 ( -7.877 3.242 -0.000) 8.518 8.858 ( 11.002 3.920 -0.000) 11.680 9.422 ( 8.943 -7.145 0.000) 11.447 9.428 ( -6.864 1.963 -0.000) 7.139 9.678 ( 14.449 -2.241 -0.000) 14.622 9.730 ( 5.639 29.371 -0.000) 29.908 10.389 ( -5.068 12.079 -0.000) 13.099 10.716 ( -4.538 14.159 -0.000) 14.868 11.642 ( 9.249 -5.864 0.000) 10.951 11.645 ( -7.095 -11.823 0.000) 13.789 ======================= Grid point 76 (62/96) ======================= q-point: ( 0.14 -0.14 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -14.807 -22.365 0.000) 26.822 1.609 ( -21.335 -2.869 0.000) 21.527 2.367 ( -17.803 -6.503 0.000) 18.953 2.750 ( 5.130 1.856 -0.000) 5.455 2.863 ( -9.019 11.412 -0.000) 14.545 2.887 ( 2.531 -1.546 0.000) 2.965 3.250 ( 4.171 -7.735 0.000) 8.788 3.301 ( -0.814 -11.032 0.000) 11.062 3.410 ( -11.657 8.483 -0.000) 14.417 3.656 ( -6.226 -9.245 0.000) 11.146 4.010 ( -10.971 -8.848 0.000) 14.095 4.076 ( -9.228 -1.720 0.000) 9.387 4.253 ( 1.411 1.763 -0.000) 2.258 4.313 ( -7.050 -4.061 0.000) 8.136 4.415 ( -2.684 -11.071 0.000) 11.392 4.583 ( -1.000 -0.775 0.000) 1.265 4.732 ( -2.753 9.776 -0.000) 10.156 4.930 ( 7.969 2.514 -0.000) 8.356 4.953 ( -10.171 3.708 -0.000) 10.826 5.222 ( 5.519 -8.960 0.000) 10.523 5.677 ( 2.084 6.948 -0.000) 7.254 6.010 ( 15.452 7.416 -0.000) 17.139 6.430 ( 4.132 2.538 -0.000) 4.849 6.437 ( 2.022 1.678 -0.000) 2.627 6.504 ( 6.749 6.143 -0.000) 9.126 6.695 ( -1.544 0.269 0.000) 1.567 6.988 ( -1.895 -4.862 0.000) 5.218 7.197 ( 0.466 -10.295 0.000) 10.306 7.516 ( 7.113 -9.214 0.000) 11.640 7.570 ( -20.310 -1.067 0.000) 20.338 8.137 ( 1.823 -1.735 0.000) 2.517 8.288 ( -9.374 0.884 0.000) 9.415 8.446 ( 6.192 1.197 -0.000) 6.306 9.129 ( 12.364 0.877 -0.000) 12.395 9.360 ( -6.887 2.893 -0.000) 7.470 9.519 ( 9.304 -0.745 -0.000) 9.334 9.953 ( 15.289 -0.227 -0.000) 15.291 10.422 ( 4.236 23.784 -0.000) 24.158 10.636 ( 0.557 15.184 -0.000) 15.194 10.936 ( -0.137 15.152 -0.000) 15.153 11.307 ( -3.305 -12.201 0.000) 12.640 11.673 ( 11.256 -13.026 0.000) 17.216 ======================= Grid point 77 (63/96) ======================= q-point: ( 0.14 -0.14 -0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( -19.355 0.000 0.000) 19.355 1.082 ( -26.542 0.000 0.000) 26.542 1.729 ( -37.314 0.000 0.000) 37.314 2.837 ( 2.312 -0.000 -0.000) 2.312 2.931 ( 4.005 -0.000 -0.000) 4.005 2.939 ( -1.943 0.000 0.000) 1.943 3.097 ( -2.881 0.000 0.000) 2.881 3.245 ( 2.152 -0.000 -0.000) 2.152 3.321 ( -8.765 0.000 0.000) 8.765 3.438 ( -7.461 0.000 0.000) 7.461 3.668 ( -8.516 0.000 0.000) 8.516 3.865 ( -8.861 0.000 0.000) 8.861 4.062 ( -13.249 0.000 0.000) 13.249 4.257 ( -2.244 0.000 0.000) 2.244 4.307 ( 1.932 -0.000 -0.000) 1.932 4.528 ( -2.151 0.000 0.000) 2.151 4.866 ( -2.685 0.000 0.000) 2.685 4.869 ( -4.358 0.000 0.000) 4.358 4.953 ( -3.171 0.000 0.000) 3.171 5.228 ( 10.132 -0.000 -0.000) 10.132 5.808 ( 3.652 -0.000 -0.000) 3.652 6.286 ( 4.503 -0.000 -0.000) 4.503 6.304 ( -9.133 0.000 0.000) 9.133 6.552 ( 4.697 -0.000 -0.000) 4.697 6.721 ( 7.283 -0.000 -0.000) 7.283 6.919 ( 19.038 -0.000 -0.000) 19.038 6.932 ( -2.880 0.000 0.000) 2.880 7.075 ( 0.758 -0.000 -0.000) 0.758 7.225 ( -12.368 0.000 0.000) 12.368 7.548 ( 4.872 -0.000 -0.000) 4.872 8.105 ( -9.623 0.000 0.000) 9.623 8.161 ( 2.058 -0.000 -0.000) 2.058 8.581 ( 5.868 -0.000 -0.000) 5.868 9.237 ( -8.251 0.000 0.000) 8.251 9.394 ( 13.599 -0.000 -0.000) 13.599 9.711 ( 8.293 -0.000 -0.000) 8.293 10.239 ( 13.162 -0.000 -0.000) 13.162 10.580 ( -8.823 0.000 0.000) 8.823 10.881 ( 2.363 -0.000 -0.000) 2.363 11.083 ( -1.760 0.000 0.000) 1.760 11.415 ( 12.719 -0.000 -0.000) 12.719 11.534 ( 4.527 -0.000 -0.000) 4.527 ======================= Grid point 79 (64/96) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -0.000 -3.562 -15.142) 15.555 1.712 ( -0.000 -4.689 -22.027) 22.521 2.373 ( 0.000 7.386 4.874) 8.850 2.566 ( 0.000 3.710 2.686) 4.581 2.610 ( 0.000 11.767 -3.127) 12.175 2.863 ( -0.000 -17.879 -8.701) 19.884 3.359 ( -0.000 7.821 -7.900) 11.117 3.548 ( -0.000 -13.711 -1.448) 13.788 3.741 ( -0.000 -0.113 -5.368) 5.369 3.777 ( -0.000 -12.876 -2.856) 13.189 3.885 ( 0.000 7.129 -0.376) 7.139 4.049 ( -0.000 -1.450 -9.593) 9.702 4.189 ( -0.000 -6.047 -2.278) 6.462 4.298 ( -0.000 -0.217 -7.341) 7.344 4.558 ( -0.000 -4.146 -8.045) 9.050 4.663 ( -0.000 -12.469 -4.203) 13.158 4.759 ( -0.000 3.074 -4.636) 5.562 5.011 ( 0.000 -3.521 7.627) 8.401 5.100 ( 0.000 -6.411 3.972) 7.542 5.192 ( 0.000 12.158 8.220) 14.676 5.407 ( 0.000 14.465 -2.982) 14.769 5.920 ( 0.000 4.635 13.041) 13.841 6.320 ( -0.000 3.642 -4.002) 5.411 6.368 ( 0.000 -0.147 3.050) 3.054 6.595 ( 0.000 5.301 5.446) 7.599 6.895 ( 0.000 -0.071 6.267) 6.267 6.936 ( -0.000 -2.920 -1.246) 3.175 7.080 ( -0.000 -10.260 -0.863) 10.296 7.740 ( -0.000 3.170 -3.654) 4.838 7.928 ( -0.000 2.102 -11.919) 12.103 7.959 ( -0.000 -13.680 -7.474) 15.589 8.081 ( -0.000 0.439 -1.592) 1.651 8.393 ( 0.000 0.304 5.592) 5.600 8.740 ( -0.000 2.638 -3.786) 4.614 9.261 ( 0.000 0.356 5.750) 5.761 9.484 ( 0.000 15.224 8.319) 17.348 9.694 ( 0.000 2.462 11.480) 11.741 10.153 ( 0.000 1.780 12.922) 13.044 10.493 ( -0.000 5.651 -8.128) 9.899 11.169 ( 0.000 6.668 -2.407) 7.089 11.357 ( 0.000 -9.902 7.161) 12.220 12.172 ( 0.000 -8.891 7.842) 11.855 ======================= Grid point 80 (65/96) ======================= q-point: (-0.44 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 1.260 -0.881 -22.575) 22.628 1.716 ( 9.125 -10.750 -18.069) 22.920 2.320 ( -2.728 -8.379 -6.370) 10.873 2.586 ( 6.649 3.382 1.407) 7.591 2.712 ( 1.202 6.071 -1.514) 6.371 3.009 ( 4.144 5.811 -6.136) 9.413 3.224 ( -2.574 -8.922 -1.335) 9.381 3.528 ( -1.888 -5.044 -2.252) 5.837 3.604 ( 3.200 6.159 -8.577) 11.034 3.752 ( 2.011 -0.933 -9.367) 9.626 3.834 ( -4.394 -7.089 -7.263) 11.060 4.004 ( -1.855 -9.313 -9.686) 13.564 4.162 ( 5.435 8.419 2.211) 10.262 4.323 ( 1.104 0.280 -5.994) 6.101 4.518 ( 5.470 -6.071 -8.389) 11.712 4.543 ( 3.445 -0.994 -7.739) 8.530 4.809 ( 1.457 -14.168 6.553) 15.679 4.846 ( 1.410 0.709 -8.582) 8.726 5.024 ( -4.221 0.976 8.065) 9.155 5.368 ( -2.927 6.600 5.533) 9.096 5.556 ( -6.637 8.368 1.698) 10.815 6.013 ( -2.662 5.771 16.111) 17.319 6.337 ( -1.528 0.861 4.942) 5.244 6.399 ( 2.601 0.675 -5.480) 6.104 6.645 ( -5.714 3.969 11.687) 13.601 6.853 ( -2.544 1.089 0.008) 2.767 6.922 ( 1.588 2.217 -1.743) 3.237 7.028 ( 2.647 -0.698 1.649) 3.196 7.498 ( -6.111 -17.415 -8.235) 20.210 7.847 ( 3.878 -0.827 -4.157) 5.745 8.012 ( -0.902 3.267 -12.449) 12.902 8.182 ( 7.773 -0.117 -3.096) 8.368 8.472 ( 6.042 0.556 5.386) 8.113 8.709 ( -1.946 -1.125 -7.359) 7.695 9.377 ( 1.663 6.958 11.984) 13.956 9.578 ( -7.909 4.113 8.490) 12.310 9.749 ( -1.593 -3.348 13.849) 14.336 10.282 ( 9.277 7.308 11.341) 16.373 10.612 ( -2.047 10.371 -4.428) 11.461 11.132 ( 2.209 -13.266 3.048) 13.790 11.317 ( -5.307 12.308 1.578) 13.496 11.904 ( -6.582 -10.903 9.463) 15.866 ======================= Grid point 81 (66/96) ======================= q-point: (-0.44 -0.16 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -2.528 -0.000 -13.634) 13.866 1.595 ( 1.929 -0.000 -23.406) 23.485 2.352 ( 7.039 0.000 2.923) 7.622 2.709 ( -2.148 0.000 2.095) 3.001 2.847 ( -4.450 -0.000 -3.473) 5.645 2.921 ( 10.008 -0.000 -6.857) 12.132 3.322 ( 4.091 0.000 1.865) 4.496 3.381 ( -3.047 -0.000 -6.605) 7.274 3.682 ( -0.316 -0.000 -1.243) 1.283 3.701 ( -3.203 -0.000 -8.089) 8.700 3.853 ( 6.050 -0.000 -7.108) 9.334 3.903 ( 3.559 -0.000 -9.259) 9.920 4.273 ( 1.775 -0.000 -0.272) 1.796 4.490 ( 3.795 -0.000 -3.186) 4.955 4.499 ( -1.220 0.000 3.777) 3.969 4.591 ( -0.933 -0.000 -1.191) 1.513 4.651 ( 4.303 -0.000 -4.126) 5.962 4.852 ( -0.798 -0.000 -5.941) 5.994 4.985 ( -0.395 0.000 0.793) 0.886 5.306 ( -6.735 0.000 0.671) 6.768 5.573 ( 1.041 0.000 5.651) 5.746 5.995 ( -4.797 0.000 11.807) 12.744 6.348 ( 0.450 0.000 4.509) 4.531 6.398 ( -4.244 -0.000 -2.167) 4.765 6.529 ( -7.130 0.000 7.516) 10.360 6.876 ( 1.343 -0.000 -0.640) 1.488 7.058 ( 0.869 0.000 1.165) 1.453 7.091 ( -1.333 -0.000 -6.467) 6.603 7.157 ( 6.133 -0.000 0.861) 6.193 7.919 ( 3.226 -0.000 -2.566) 4.121 7.976 ( -5.432 -0.000 -12.787) 13.893 8.316 ( 5.649 -0.000 -2.276) 6.091 8.549 ( -0.830 -0.000 -2.583) 2.713 8.742 ( 6.846 0.000 1.386) 6.985 9.428 ( -3.394 0.000 10.075) 10.631 9.439 ( -9.329 0.000 4.107) 10.193 9.686 ( 3.131 0.000 13.671) 14.025 10.530 ( 3.371 -0.000 -0.158) 3.375 10.909 ( 9.105 0.000 4.304) 10.071 10.929 ( 2.301 0.000 2.852) 3.665 11.367 ( -6.800 0.000 2.236) 7.159 11.598 ( -8.347 0.000 5.383) 9.932 ======================= Grid point 94 (67/96) ======================= q-point: ( 0.39 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 0.000 13.837 -0.307) 13.841 2.061 ( -0.000 11.467 -14.381) 18.393 2.291 ( -0.000 -2.268 -5.170) 5.646 2.361 ( 0.000 12.406 -2.027) 12.570 2.495 ( 0.000 -2.404 3.541) 4.280 3.196 ( -0.000 -18.073 7.028) 19.391 3.354 ( -0.000 7.500 -7.011) 10.267 3.630 ( 0.000 5.672 5.802) 8.114 3.771 ( -0.000 0.681 -3.298) 3.367 3.848 ( 0.000 20.787 -1.273) 20.826 3.888 ( -0.000 2.532 -4.827) 5.451 4.104 ( 0.000 -4.410 6.144) 7.563 4.161 ( 0.000 2.767 7.154) 7.670 4.281 ( 0.000 10.562 -4.574) 11.510 4.754 ( -0.000 -6.604 -3.596) 7.520 4.874 ( 0.000 5.343 -0.385) 5.357 4.897 ( -0.000 -1.971 -2.645) 3.299 4.931 ( -0.000 -2.456 -4.505) 5.131 5.025 ( -0.000 -5.904 0.922) 5.975 5.176 ( 0.000 10.729 -1.513) 10.835 5.221 ( -0.000 -9.977 -0.971) 10.024 5.763 ( 0.000 -8.927 5.895) 10.698 6.247 ( 0.000 6.283 -0.151) 6.285 6.290 ( 0.000 -0.729 3.691) 3.762 6.600 ( -0.000 -4.292 -4.795) 6.435 6.828 ( 0.000 -4.823 5.440) 7.270 6.958 ( 0.000 -0.059 0.040) 0.071 7.384 ( -0.000 -13.406 -0.949) 13.440 7.659 ( 0.000 14.393 -2.322) 14.579 7.892 ( 0.000 9.658 -1.319) 9.748 7.978 ( 0.000 1.778 4.822) 5.139 8.390 ( -0.000 -0.641 -11.915) 11.932 8.552 ( -0.000 -10.997 -10.292) 15.062 8.637 ( 0.000 0.682 1.000) 1.211 9.097 ( 0.000 5.083 9.652) 10.909 9.257 ( 0.000 0.715 5.602) 5.647 9.599 ( -0.000 -12.090 0.121) 12.091 9.895 ( 0.000 2.093 8.862) 9.106 10.597 ( -0.000 1.624 -9.320) 9.461 11.029 ( 0.000 -0.144 8.210) 8.211 11.445 ( -0.000 -4.385 0.331) 4.398 12.287 ( -0.000 -10.719 0.746) 10.745 ======================= Grid point 95 (68/96) ======================= q-point: (-0.61 -0.19 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 7.780 1.756 -12.621) 14.930 2.111 ( 1.548 -0.646 -11.253) 11.378 2.388 ( 5.568 4.634 0.708) 7.279 2.587 ( 5.098 3.995 0.265) 6.482 2.644 ( -2.443 -5.422 0.909) 6.016 2.835 ( -4.248 7.941 -0.520) 9.021 3.544 ( 0.811 7.866 -5.613) 9.698 3.550 ( -4.105 -13.911 -0.680) 14.520 3.722 ( -0.420 -4.908 1.758) 5.230 3.812 ( 1.121 -1.484 3.045) 3.569 4.049 ( 8.153 2.779 -5.678) 10.317 4.188 ( 0.302 -2.921 -9.150) 9.610 4.306 ( 1.287 4.916 -3.734) 6.306 4.386 ( -3.223 0.258 -7.839) 8.479 4.652 ( -0.562 -1.274 -2.969) 3.280 4.754 ( -1.613 0.002 4.407) 4.692 4.863 ( -0.049 -5.648 -6.955) 8.960 4.957 ( 1.075 -3.001 -0.343) 3.206 5.001 ( 1.794 -8.527 2.400) 9.038 5.063 ( 1.760 8.306 5.662) 10.205 5.359 ( -7.578 10.541 0.209) 12.984 5.657 ( 0.524 -2.026 12.134) 12.314 6.247 ( -4.852 1.967 3.650) 6.382 6.396 ( -0.066 2.923 -0.385) 2.949 6.485 ( -0.303 -0.330 0.768) 0.889 6.761 ( -4.224 3.513 1.778) 5.775 6.990 ( 4.024 -0.719 -0.016) 4.088 7.146 ( 3.800 -14.349 -1.381) 14.908 7.805 ( -2.249 -0.775 -4.905) 5.452 7.992 ( -2.459 -3.010 0.439) 3.912 8.094 ( 0.733 8.160 -5.692) 9.976 8.322 ( 6.580 -3.094 -10.127) 12.467 8.440 ( 6.132 -4.038 -2.343) 7.707 8.720 ( -4.564 8.281 1.397) 9.558 9.240 ( 2.484 -5.652 -0.083) 6.174 9.310 ( 1.439 7.243 6.893) 10.102 9.511 ( 2.876 2.413 8.847) 9.611 9.895 ( -0.732 2.128 13.379) 13.567 10.588 ( -4.980 4.585 -7.120) 9.824 11.001 ( -5.236 4.693 10.258) 12.437 11.373 ( 2.355 -4.757 -4.457) 6.931 11.988 ( -5.850 -12.960 4.656) 14.962 ======================= Grid point 96 (69/96) ======================= q-point: (-0.61 -0.19 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 245 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( -6.433 -7.103 -13.223) 16.330 2.145 ( -1.091 -11.784 -14.162) 18.455 2.295 ( 3.816 0.042 2.257) 4.434 2.594 ( 2.827 5.799 3.092) 7.154 2.801 ( 1.110 6.080 -2.385) 6.625 3.102 ( 1.270 1.683 0.536) 2.175 3.218 ( -1.597 -4.496 2.825) 5.545 3.460 ( -3.305 -3.540 2.607) 5.500 3.708 ( -5.329 5.176 -3.008) 8.015 3.942 ( 0.990 -0.917 -7.097) 7.224 3.998 ( 0.890 -6.978 -8.620) 11.126 4.158 ( -1.555 -3.727 -7.818) 8.800 4.260 ( 3.984 -1.492 -1.909) 4.663 4.387 ( 1.420 0.661 -1.196) 1.971 4.596 ( -4.343 -7.897 4.225) 9.954 4.635 ( -7.004 -7.498 4.790) 11.324 4.740 ( 4.060 2.478 -4.201) 6.347 4.896 ( -2.140 4.254 -3.136) 5.701 5.105 ( 1.262 -3.177 -5.334) 6.335 5.209 ( -1.532 4.299 3.558) 5.787 5.416 ( 4.452 7.662 1.520) 8.991 5.715 ( 2.180 4.136 11.624) 12.528 6.218 ( -3.593 3.808 4.393) 6.834 6.331 ( -0.973 -1.811 3.848) 4.363 6.580 ( 0.371 1.415 -6.361) 6.527 6.809 ( -3.277 9.234 -0.441) 9.808 7.000 ( 2.685 -6.091 0.673) 6.691 7.091 ( 6.304 -0.599 0.955) 6.404 7.463 ( -6.415 -17.429 -0.746) 18.587 7.967 ( 1.247 0.939 -3.203) 3.563 8.191 ( -5.684 3.615 -9.478) 11.628 8.363 ( 0.845 -1.186 -2.649) 3.023 8.595 ( 4.022 -0.363 -0.655) 4.091 8.731 ( -1.083 4.311 -2.188) 4.955 9.231 ( 4.275 -2.171 6.892) 8.396 9.394 ( 0.442 0.678 -0.194) 0.832 9.503 ( 3.139 -3.259 7.229) 8.528 10.240 ( 11.597 16.047 14.382) 24.471 10.656 ( -3.648 11.845 -5.878) 13.717 11.017 ( 0.350 0.805 8.931) 8.974 11.331 ( -0.250 -3.427 -6.865) 7.677 11.618 ( -6.103 -10.457 6.521) 13.752 ======================= Grid point 97 (70/96) ======================= q-point: ( 0.39 -0.19 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( -13.432 0.000 -0.895) 13.462 1.857 ( -16.441 -0.000 -15.125) 22.340 2.473 ( 9.223 -0.000 -2.129) 9.465 2.694 ( 1.501 -0.000 -2.162) 2.632 2.867 ( -4.441 0.000 13.316) 14.037 2.921 ( -2.147 -0.000 -8.713) 8.974 3.280 ( 1.702 0.000 7.275) 7.472 3.396 ( -7.661 -0.000 -2.290) 7.996 3.638 ( -2.366 0.000 3.212) 3.990 3.725 ( -9.161 -0.000 -4.499) 10.206 4.031 ( -2.320 -0.000 -5.726) 6.178 4.102 ( -3.938 -0.000 -6.187) 7.334 4.294 ( 1.145 0.000 1.848) 2.174 4.348 ( -2.728 0.000 5.177) 5.852 4.442 ( -2.321 0.000 3.564) 4.253 4.513 ( 2.734 0.000 1.154) 2.967 4.866 ( 2.371 -0.000 -3.485) 4.215 4.918 ( -1.729 -0.000 -3.559) 3.957 4.952 ( -4.285 -0.000 -3.274) 5.392 5.208 ( -3.187 0.000 2.987) 4.368 5.723 ( 11.775 -0.000 -0.958) 11.814 5.786 ( 1.714 0.000 1.575) 2.328 6.260 ( 5.859 0.000 4.406) 7.330 6.351 ( 4.058 -0.000 0.288) 4.068 6.531 ( -5.200 -0.000 -9.628) 10.943 6.922 ( 0.964 -0.000 -1.603) 1.871 6.979 ( -6.628 0.000 9.420) 11.518 7.054 ( 0.649 0.000 0.723) 0.972 7.281 ( 7.662 -0.000 0.606) 7.686 7.944 ( -17.429 -0.000 -4.652) 18.039 8.032 ( 2.286 -0.000 -3.445) 4.134 8.383 ( 1.977 0.000 0.643) 2.079 8.495 ( -8.378 0.000 0.361) 8.386 8.926 ( 11.875 -0.000 0.435) 11.883 9.315 ( 7.831 0.000 3.616) 8.626 9.357 ( -4.080 -0.000 -8.302) 9.251 9.670 ( 12.528 0.000 3.190) 12.927 10.589 ( 3.578 -0.000 0.004) 3.578 10.934 ( 4.816 0.000 9.164) 10.352 10.980 ( 5.913 -0.000 -0.183) 5.916 11.225 ( -4.099 0.000 1.551) 4.383 11.432 ( -1.807 0.000 0.381) 1.847 ======================= Grid point 101 (71/96) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( -0.000 -0.000 -23.917) 23.917 1.083 ( -0.000 -0.000 -25.831) 25.831 1.642 ( -0.000 -0.000 -38.792) 38.792 2.605 ( 0.000 0.000 8.554) 8.554 2.798 ( 0.000 0.000 1.592) 1.592 2.957 ( 0.000 0.000 1.173) 1.173 3.250 ( -0.000 -0.000 -1.539) 1.539 3.356 ( -0.000 -0.000 -9.290) 9.290 3.416 ( -0.000 -0.000 -10.299) 10.299 3.490 ( -0.000 -0.000 -13.411) 13.411 3.685 ( -0.000 -0.000 -2.759) 2.759 3.780 ( -0.000 -0.000 -8.304) 8.304 3.979 ( -0.000 -0.000 -14.254) 14.254 4.212 ( -0.000 -0.000 -0.542) 0.542 4.460 ( 0.000 0.000 1.182) 1.182 4.475 ( 0.000 0.000 1.144) 1.144 4.581 ( 0.000 0.000 3.805) 3.805 4.652 ( -0.000 -0.000 -10.705) 10.705 5.273 ( 0.000 0.000 8.692) 8.692 5.466 ( -0.000 -0.000 -9.006) 9.006 5.776 ( 0.000 0.000 4.561) 4.561 6.209 ( -0.000 -0.000 -6.117) 6.117 6.442 ( 0.000 0.000 13.729) 13.729 6.497 ( 0.000 0.000 7.551) 7.551 6.807 ( -0.000 -0.000 -0.931) 0.931 7.035 ( 0.000 0.000 1.521) 1.521 7.064 ( 0.000 0.000 6.724) 6.724 7.092 ( 0.000 0.000 0.083) 0.083 7.126 ( 0.000 0.000 2.336) 2.336 7.711 ( -0.000 -0.000 -2.851) 2.851 7.825 ( -0.000 -0.000 -9.821) 9.821 8.067 ( -0.000 -0.000 -0.252) 0.252 8.541 ( -0.000 -0.000 -5.746) 5.746 8.548 ( 0.000 0.000 6.634) 6.634 9.726 ( 0.000 0.000 7.854) 7.854 9.780 ( 0.000 0.000 7.013) 7.013 10.045 ( 0.000 0.000 7.991) 7.991 10.327 ( 0.000 0.000 3.154) 3.154 10.814 ( 0.000 0.000 4.162) 4.162 10.965 ( 0.000 0.000 3.899) 3.899 11.631 ( 0.000 0.000 4.217) 4.217 12.018 ( 0.000 0.000 9.866) 9.866 ======================= Grid point 104 (72/96) ======================= q-point: (-0.20 -0.20 0.63) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( 7.168 15.798 -0.515) 17.355 2.200 ( 3.831 -0.813 -9.107) 9.913 2.355 ( 3.714 -1.139 1.161) 4.055 2.516 ( 1.286 -10.851 0.166) 10.929 2.930 ( 4.557 5.532 3.146) 7.827 3.036 ( -0.796 15.953 3.972) 16.459 3.170 ( -6.566 -1.329 1.125) 6.793 3.417 ( 0.073 -14.702 0.180) 14.703 3.857 ( 1.586 7.950 -1.024) 8.171 3.969 ( 1.658 -1.643 -0.050) 2.335 4.125 ( 6.661 11.250 -2.929) 13.398 4.251 ( 5.593 2.505 -4.434) 7.564 4.322 ( 2.385 7.206 -4.531) 8.840 4.386 ( 3.042 -0.889 3.905) 5.029 4.521 ( 1.391 -1.596 2.302) 3.127 4.679 ( -10.215 0.120 1.281) 10.296 4.879 ( 1.766 0.510 0.937) 2.063 4.966 ( -0.963 2.147 -1.248) 2.663 5.020 ( -0.111 2.009 -2.301) 3.056 5.079 ( 0.918 -6.946 2.481) 7.432 5.312 ( 4.316 -1.273 -0.024) 4.500 5.585 ( -12.891 -8.181 1.080) 15.306 6.204 ( 1.736 -3.015 1.291) 3.711 6.270 ( -6.119 -1.884 1.065) 6.490 6.411 ( 4.146 1.703 -0.533) 4.514 6.556 ( -4.776 -3.372 0.506) 5.869 7.350 ( 10.915 0.737 -0.637) 10.958 7.497 ( -3.778 6.207 -3.886) 8.240 7.730 ( -0.531 15.128 7.416) 16.856 8.042 ( 5.065 9.744 -1.301) 11.059 8.048 ( 3.444 -11.397 4.111) 12.596 8.264 ( -0.895 1.106 2.315) 2.718 8.346 ( -1.018 -4.909 -2.477) 5.592 8.512 ( -5.175 -7.985 2.701) 9.891 9.502 ( 3.777 9.106 -3.454) 10.446 9.630 ( 6.771 5.332 -2.084) 8.866 9.826 ( -7.297 -10.220 -2.110) 12.734 9.886 ( -0.734 -9.389 -2.337) 9.703 10.201 ( -1.416 -2.804 4.287) 5.315 10.355 ( -9.434 -10.358 -2.650) 14.259 11.656 ( 7.375 3.571 0.049) 8.194 11.862 ( -11.005 1.257 1.710) 11.208 ======================= Grid point 108 (73/96) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 22.052 -0.000) 22.052 1.715 ( 0.000 29.447 -0.000) 29.447 2.299 ( 0.000 2.620 -0.000) 2.620 2.501 ( -0.000 -7.719 0.000) 7.719 2.524 ( -0.000 -6.869 0.000) 6.869 3.093 ( 0.000 37.945 -0.000) 37.945 3.305 ( 0.000 7.337 -0.000) 7.337 3.434 ( 0.000 4.617 -0.000) 4.617 3.444 ( -0.000 -12.389 0.000) 12.389 3.855 ( 0.000 6.298 -0.000) 6.298 3.877 ( 0.000 8.308 -0.000) 8.308 3.945 ( 0.000 8.126 -0.000) 8.126 4.019 ( 0.000 0.635 -0.000) 0.635 4.158 ( 0.000 2.100 -0.000) 2.100 4.554 ( 0.000 21.522 -0.000) 21.522 4.799 ( 0.000 11.150 -0.000) 11.150 4.815 ( 0.000 2.455 -0.000) 2.455 5.039 ( 0.000 0.146 -0.000) 0.146 5.176 ( -0.000 -7.438 0.000) 7.438 5.306 ( -0.000 -15.554 0.000) 15.554 5.413 ( -0.000 -4.819 0.000) 4.819 5.970 ( -0.000 -14.159 0.000) 14.159 6.137 ( 0.000 3.863 -0.000) 3.863 6.329 ( -0.000 -5.739 0.000) 5.739 6.735 ( -0.000 -3.254 0.000) 3.254 6.943 ( -0.000 -11.881 0.000) 11.881 6.948 ( 0.000 1.385 -0.000) 1.385 7.312 ( 0.000 18.277 -0.000) 18.277 7.571 ( -0.000 -5.705 0.000) 5.705 7.677 ( 0.000 10.719 -0.000) 10.719 7.961 ( -0.000 -2.607 0.000) 2.607 8.389 ( 0.000 7.251 -0.000) 7.251 8.796 ( 0.000 5.364 -0.000) 5.364 8.797 ( -0.000 -7.787 0.000) 7.787 9.104 ( 0.000 3.209 -0.000) 3.209 9.168 ( -0.000 -26.692 0.000) 26.692 9.778 ( 0.000 0.501 -0.000) 0.501 9.923 ( -0.000 -17.053 0.000) 17.053 10.667 ( 0.000 3.486 -0.000) 3.486 11.004 ( -0.000 -7.094 0.000) 7.094 11.471 ( 0.000 1.369 -0.000) 1.369 12.495 ( -0.000 -9.340 0.000) 9.340 ======================= Grid point 109 (74/96) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 14.129 16.316 -0.000) 21.584 2.226 ( -2.955 18.730 -0.000) 18.962 2.276 ( -3.516 0.547 0.000) 3.559 2.445 ( 4.458 2.808 -0.000) 5.268 2.523 ( 7.151 -1.567 -0.000) 7.320 3.115 ( 0.875 -20.713 0.000) 20.731 3.446 ( -2.253 8.777 -0.000) 9.061 3.628 ( 9.113 4.782 -0.000) 10.291 3.669 ( -6.219 11.318 -0.000) 12.914 3.875 ( -2.606 -7.691 0.000) 8.121 3.967 ( -0.829 17.463 -0.000) 17.482 4.124 ( 4.950 3.550 -0.000) 6.091 4.161 ( 13.439 6.849 -0.000) 15.084 4.359 ( 0.379 9.085 -0.000) 9.092 4.714 ( -1.411 -0.249 0.000) 1.433 4.862 ( -6.979 -7.522 0.000) 10.261 4.904 ( -3.728 2.545 -0.000) 4.514 4.975 ( 3.227 4.287 -0.000) 5.366 5.045 ( -0.408 -5.189 0.000) 5.205 5.144 ( -3.071 6.159 -0.000) 6.882 5.225 ( -0.891 -13.475 0.000) 13.504 5.703 ( -0.062 -12.270 0.000) 12.270 6.192 ( -5.155 -1.791 0.000) 5.457 6.291 ( 3.889 6.876 -0.000) 7.899 6.621 ( -7.731 -9.718 0.000) 12.418 6.680 ( -3.008 1.054 -0.000) 3.187 6.997 ( 4.128 -0.224 -0.000) 4.134 7.452 ( 4.935 -13.326 0.000) 14.211 7.743 ( 5.125 14.907 -0.000) 15.763 7.898 ( 0.476 10.201 -0.000) 10.212 7.984 ( 5.018 -0.107 -0.000) 5.019 8.515 ( -2.538 7.136 -0.000) 7.574 8.614 ( -1.197 -6.171 0.000) 6.286 8.691 ( -2.364 -14.966 0.000) 15.152 9.000 ( 4.554 10.516 -0.000) 11.460 9.244 ( 8.547 -1.321 -0.000) 8.648 9.617 ( -0.552 -12.723 0.000) 12.735 9.746 ( -5.194 0.277 0.000) 5.202 10.714 ( -4.595 7.044 -0.000) 8.410 10.738 ( -11.260 -5.326 0.000) 12.456 11.483 ( 2.734 -2.319 0.000) 3.585 12.204 ( -7.105 -11.880 0.000) 13.843 ======================= Grid point 110 (75/96) ======================= q-point: ( 0.21 -0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( -7.067 6.345 -0.000) 9.497 2.201 ( -8.086 -6.649 0.000) 10.469 2.293 ( 14.668 2.809 -0.000) 14.934 2.612 ( -0.349 -5.256 0.000) 5.267 2.699 ( 5.859 5.358 -0.000) 7.940 2.918 ( 3.550 6.107 -0.000) 7.064 3.434 ( -3.521 -15.732 0.000) 16.122 3.518 ( -4.122 2.227 -0.000) 4.686 3.647 ( -4.733 -5.063 0.000) 6.931 3.916 ( 10.709 3.624 -0.000) 11.305 4.240 ( -0.507 -0.934 0.000) 1.063 4.292 ( -0.879 12.447 -0.000) 12.478 4.306 ( -6.466 -5.713 0.000) 8.628 4.498 ( 3.953 -2.207 0.000) 4.528 4.581 ( -4.295 -9.411 0.000) 10.345 4.702 ( 2.870 3.265 -0.000) 4.347 4.840 ( -5.371 4.428 -0.000) 6.961 4.859 ( -5.087 -13.661 0.000) 14.577 5.086 ( 2.975 2.928 -0.000) 4.175 5.168 ( -4.380 2.151 -0.000) 4.879 5.224 ( 9.832 9.824 -0.000) 13.898 5.548 ( 0.047 -1.478 0.000) 1.479 6.107 ( -3.269 2.156 -0.000) 3.916 6.349 ( -1.909 -2.502 0.000) 3.147 6.553 ( 3.606 6.724 -0.000) 7.630 6.656 ( -5.245 4.799 -0.000) 7.109 7.102 ( 7.499 -1.203 -0.000) 7.595 7.237 ( 3.127 -15.947 0.000) 16.251 7.774 ( -4.744 -12.120 0.000) 13.015 7.988 ( 1.922 -0.138 -0.000) 1.927 8.161 ( -0.247 7.153 -0.000) 7.157 8.464 ( -4.766 -3.929 0.000) 6.177 8.569 ( -5.689 3.815 -0.000) 6.849 8.650 ( 9.021 3.474 -0.000) 9.667 9.265 ( 5.862 -3.773 0.000) 6.971 9.398 ( 11.282 -2.653 0.000) 11.590 9.582 ( -6.831 -2.129 0.000) 7.155 9.623 ( 5.981 18.867 -0.000) 19.792 10.534 ( -8.986 7.795 -0.000) 11.895 10.794 ( -3.206 9.345 -0.000) 9.880 11.500 ( 5.210 -4.120 0.000) 6.643 11.797 ( -7.964 -13.832 0.000) 15.961 ======================= Grid point 112 (76/96) ======================= q-point: ( 0.21 -0.21 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -14.347 -18.254 0.000) 23.217 1.999 ( -17.912 2.878 0.000) 18.142 2.539 ( -1.900 -1.244 0.000) 2.271 2.601 ( 10.495 1.489 -0.000) 10.600 2.844 ( 1.594 -2.638 0.000) 3.082 3.058 ( -8.339 6.993 -0.000) 10.883 3.164 ( 4.346 -6.767 0.000) 8.042 3.342 ( -3.402 -4.176 0.000) 5.386 3.597 ( -7.367 6.466 -0.000) 9.802 3.862 ( -14.105 -9.640 0.000) 17.084 4.141 ( 4.731 1.789 -0.000) 5.058 4.181 ( -5.252 -5.375 0.000) 7.515 4.288 ( -7.121 -1.882 0.000) 7.366 4.377 ( -1.581 -4.973 0.000) 5.218 4.489 ( -4.815 -11.858 0.000) 12.799 4.519 ( 6.867 -1.334 -0.000) 6.995 4.800 ( -3.421 8.089 -0.000) 8.783 4.873 ( -1.370 3.309 -0.000) 3.582 5.114 ( 3.465 -5.556 0.000) 6.547 5.139 ( -6.065 3.223 -0.000) 6.868 5.655 ( 1.488 6.347 -0.000) 6.519 5.696 ( 15.398 8.855 -0.000) 17.762 6.187 ( 8.935 2.083 -0.000) 9.174 6.352 ( 3.543 0.160 -0.000) 3.547 6.648 ( -8.924 7.706 -0.000) 11.791 6.710 ( 0.708 2.993 -0.000) 3.075 7.011 ( -0.145 -8.287 0.000) 8.288 7.180 ( 2.514 -6.045 0.000) 6.547 7.399 ( 2.681 -13.925 0.000) 14.181 7.952 ( -14.114 2.169 0.000) 14.279 8.118 ( -2.434 -3.150 0.000) 3.981 8.367 ( 1.091 0.856 -0.000) 1.387 8.472 ( -9.158 1.701 0.000) 9.315 8.899 ( 10.822 1.205 -0.000) 10.889 9.313 ( 10.425 -3.808 0.000) 11.099 9.463 ( -3.177 1.390 -0.000) 3.468 9.649 ( 14.879 -0.728 -0.000) 14.897 10.279 ( 9.842 24.286 -0.000) 26.204 10.656 ( -2.848 14.264 -0.000) 14.546 10.935 ( 1.009 7.123 -0.000) 7.194 11.392 ( -5.299 -13.533 0.000) 14.534 11.506 ( 5.555 -7.006 0.000) 8.941 ======================= Grid point 113 (77/96) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( -18.803 0.000 0.000) 18.803 1.586 ( -24.557 0.000 0.000) 24.557 2.321 ( -21.101 0.000 0.000) 21.101 2.781 ( 3.155 -0.000 -0.000) 3.155 2.828 ( 6.856 -0.000 -0.000) 6.856 2.988 ( -3.093 0.000 0.000) 3.093 3.200 ( -8.564 0.000 0.000) 8.564 3.206 ( 2.073 -0.000 -0.000) 2.073 3.517 ( -11.451 0.000 0.000) 11.451 3.533 ( -3.458 0.000 0.000) 3.458 3.905 ( -13.221 0.000 0.000) 13.221 4.045 ( -8.811 0.000 0.000) 8.811 4.273 ( 2.012 -0.000 -0.000) 2.012 4.276 ( -7.115 0.000 0.000) 7.115 4.295 ( -1.496 0.000 0.000) 1.496 4.565 ( -0.782 0.000 0.000) 0.782 4.923 ( -1.570 0.000 0.000) 1.570 4.941 ( 4.574 -0.000 -0.000) 4.574 4.994 ( -9.997 0.000 0.000) 9.997 5.061 ( 5.155 -0.000 -0.000) 5.155 5.747 ( 2.098 -0.000 -0.000) 2.098 6.086 ( 14.440 -0.000 -0.000) 14.440 6.452 ( 5.322 -0.000 -0.000) 5.322 6.457 ( 2.999 -0.000 -0.000) 2.999 6.584 ( 4.667 -0.000 -0.000) 4.667 6.686 ( -2.404 0.000 0.000) 2.404 6.955 ( 0.077 -0.000 -0.000) 0.077 7.059 ( 0.758 -0.000 -0.000) 0.758 7.429 ( 7.144 -0.000 -0.000) 7.144 7.563 ( -20.723 0.000 0.000) 20.723 8.120 ( 2.210 -0.000 -0.000) 2.210 8.297 ( -9.845 0.000 0.000) 9.845 8.458 ( 5.963 -0.000 -0.000) 5.963 9.136 ( 12.420 -0.000 -0.000) 12.420 9.389 ( -6.625 0.000 0.000) 6.625 9.511 ( 11.695 -0.000 -0.000) 11.695 9.952 ( 15.570 -0.000 -0.000) 15.570 10.673 ( 0.292 -0.000 -0.000) 0.292 10.842 ( 1.230 -0.000 -0.000) 1.230 11.131 ( -3.115 0.000 0.000) 3.115 11.170 ( 11.403 -0.000 -0.000) 11.403 11.452 ( 3.042 -0.000 -0.000) 3.042 ======================= Grid point 116 (78/96) ======================= q-point: (-0.37 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -0.000 -2.292 -18.984) 19.122 1.619 ( -0.000 -5.577 -23.746) 24.393 2.409 ( -0.000 -11.677 -17.353) 20.916 2.444 ( 0.000 1.256 6.851) 6.965 2.701 ( 0.000 7.407 0.719) 7.442 2.967 ( -0.000 4.064 -8.878) 9.764 3.265 ( -0.000 -5.656 0.900) 5.727 3.522 ( -0.000 8.315 -9.674) 12.757 3.587 ( -0.000 -6.513 -3.044) 7.190 3.736 ( -0.000 -0.110 -9.932) 9.933 3.908 ( -0.000 -11.498 -8.434) 14.260 4.007 ( -0.000 -1.790 -6.838) 7.068 4.109 ( 0.000 5.464 2.885) 6.179 4.310 ( -0.000 0.388 -16.429) 16.433 4.435 ( -0.000 -9.057 -3.444) 9.689 4.513 ( -0.000 0.494 -7.184) 7.201 4.784 ( -0.000 -16.407 5.915) 17.441 4.835 ( -0.000 3.090 -8.681) 9.215 5.076 ( 0.000 0.905 8.815) 8.861 5.392 ( 0.000 7.337 7.835) 10.734 5.642 ( 0.000 9.136 -0.398) 9.144 6.043 ( 0.000 7.008 17.308) 18.673 6.351 ( -0.000 -0.247 -6.606) 6.611 6.359 ( 0.000 -0.837 5.785) 5.845 6.708 ( 0.000 4.703 13.128) 13.945 6.853 ( -0.000 -3.055 -1.820) 3.556 6.939 ( 0.000 6.097 1.677) 6.323 7.004 ( 0.000 -0.553 1.661) 1.750 7.605 ( -0.000 -18.777 -12.472) 22.542 7.773 ( -0.000 0.763 -4.045) 4.116 8.024 ( -0.000 4.218 -12.993) 13.660 8.085 ( -0.000 0.063 -2.018) 2.019 8.403 ( 0.000 0.504 7.236) 7.254 8.730 ( -0.000 -2.596 -9.390) 9.742 9.356 ( 0.000 8.552 11.932) 14.680 9.692 ( 0.000 -3.703 12.663) 13.193 9.752 ( 0.000 10.748 10.102) 14.750 10.168 ( 0.000 0.210 14.478) 14.480 10.635 ( -0.000 9.112 -5.331) 10.557 11.112 ( -0.000 -12.976 2.648) 13.244 11.373 ( 0.000 11.527 3.128) 11.944 11.973 ( 0.000 -11.164 10.943) 15.633 ======================= Grid point 117 (79/96) ======================= q-point: (-0.37 -0.23 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 6.611 -0.000 -22.626) 23.572 1.530 ( -1.088 -0.000 -19.318) 19.348 2.260 ( 0.174 -0.000 -10.472) 10.473 2.665 ( 14.406 -0.000 -5.658) 15.477 2.753 ( -2.109 0.000 1.137) 2.396 2.906 ( -0.409 0.000 2.215) 2.252 3.281 ( -1.309 -0.000 -3.356) 3.603 3.484 ( -6.190 -0.000 -10.696) 12.358 3.701 ( -0.288 -0.000 -3.950) 3.960 3.720 ( 5.952 -0.000 -6.944) 9.145 3.741 ( -0.390 -0.000 -11.662) 11.669 3.892 ( -2.570 -0.000 -8.604) 8.980 4.235 ( 1.807 -0.000 0.164) 1.814 4.395 ( 5.676 -0.000 -10.503) 11.938 4.491 ( 5.786 -0.000 -6.786) 8.918 4.505 ( 0.468 0.000 4.306) 4.331 4.586 ( 4.701 -0.000 -3.408) 5.807 4.862 ( -0.232 -0.000 -8.909) 8.912 5.035 ( -4.367 0.000 8.831) 9.852 5.431 ( -3.775 0.000 4.985) 6.252 5.642 ( -6.902 0.000 3.149) 7.586 6.080 ( -3.978 0.000 16.824) 17.288 6.344 ( -0.010 0.000 6.800) 6.800 6.400 ( 3.537 -0.000 -6.136) 7.083 6.679 ( -6.589 0.000 15.819) 17.136 6.846 ( 1.502 -0.000 -1.012) 1.810 7.022 ( 2.052 0.000 1.868) 2.775 7.095 ( 0.821 -0.000 0.055) 0.823 7.197 ( -9.051 -0.000 -13.301) 16.089 7.843 ( 4.332 -0.000 -3.945) 5.860 8.050 ( -2.229 -0.000 -15.103) 15.266 8.178 ( 7.515 -0.000 -2.401) 7.889 8.476 ( 5.918 0.000 5.398) 8.010 8.692 ( -0.134 -0.000 -7.964) 7.965 9.497 ( -2.932 0.000 12.430) 12.771 9.585 ( -0.450 0.000 11.092) 11.101 9.694 ( -9.023 0.000 13.856) 16.534 10.365 ( 12.590 0.000 9.106) 15.538 10.817 ( 0.874 -0.000 -2.858) 2.989 10.897 ( 1.028 0.000 3.624) 3.767 11.490 ( -5.006 0.000 3.885) 6.337 11.747 ( -6.122 0.000 9.147) 11.007 ======================= Grid point 130 (80/96) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -0.000 2.797 -8.314) 8.772 2.137 ( -0.000 -0.198 -20.722) 20.723 2.310 ( 0.000 2.114 1.412) 2.543 2.525 ( 0.000 6.560 1.609) 6.755 2.663 ( -0.000 1.624 -1.303) 2.082 2.891 ( 0.000 2.245 4.288) 4.840 3.515 ( -0.000 9.039 -7.951) 12.038 3.617 ( -0.000 -15.783 -4.734) 16.478 3.757 ( 0.000 7.323 3.255) 8.014 3.786 ( -0.000 -12.771 1.147) 12.823 3.943 ( -0.000 3.368 -5.478) 6.431 4.174 ( 0.000 -1.691 3.857) 4.211 4.298 ( -0.000 4.501 -13.772) 14.489 4.423 ( -0.000 5.221 -5.415) 7.522 4.701 ( -0.000 5.702 -5.177) 7.702 4.742 ( -0.000 -11.894 -3.802) 12.486 4.834 ( -0.000 -2.045 -3.769) 4.288 4.905 ( -0.000 -8.028 3.610) 8.802 5.033 ( -0.000 -8.470 2.560) 8.848 5.050 ( 0.000 10.173 5.876) 11.748 5.442 ( 0.000 12.455 -0.598) 12.470 5.652 ( 0.000 -2.394 13.342) 13.555 6.300 ( 0.000 0.741 3.815) 3.886 6.379 ( 0.000 6.290 -2.003) 6.601 6.506 ( 0.000 -4.921 2.977) 5.751 6.808 ( 0.000 3.104 2.790) 4.174 6.951 ( -0.000 -0.806 -0.308) 0.863 7.105 ( -0.000 -13.169 -1.350) 13.238 7.822 ( -0.000 3.492 -4.878) 5.999 8.052 ( 0.000 4.565 4.806) 6.629 8.076 ( -0.000 6.774 -7.816) 10.343 8.223 ( -0.000 -10.749 -12.354) 16.376 8.374 ( -0.000 -6.260 -3.378) 7.114 8.768 ( 0.000 9.485 1.180) 9.558 9.216 ( -0.000 -5.212 -1.137) 5.334 9.310 ( 0.000 14.016 8.710) 16.502 9.465 ( 0.000 -1.967 9.983) 10.175 9.908 ( 0.000 -1.777 11.944) 12.075 10.637 ( -0.000 3.512 -7.448) 8.235 11.056 ( 0.000 1.439 12.347) 12.430 11.352 ( -0.000 -3.420 -5.089) 6.131 12.049 ( -0.000 -13.516 4.959) 14.397 ======================= Grid point 131 (81/96) ======================= q-point: (-0.54 -0.26 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 246 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 6.347 -0.392 -16.003) 17.220 2.001 ( 1.690 -11.023 -10.966) 15.640 2.357 ( -0.534 -3.951 -0.448) 4.012 2.550 ( -0.469 7.007 3.236) 7.733 2.748 ( 3.901 7.635 -1.451) 8.696 3.125 ( -2.943 -4.313 -5.215) 7.380 3.252 ( -1.824 0.607 -0.860) 2.106 3.538 ( -4.746 -2.862 0.773) 5.595 3.757 ( 2.196 8.970 -7.297) 11.770 3.890 ( -0.092 4.435 -3.710) 5.783 4.026 ( -2.023 -11.487 -11.419) 16.322 4.115 ( 5.123 1.986 1.630) 5.731 4.179 ( 3.376 -7.230 -6.563) 10.331 4.421 ( -4.194 -2.876 -4.733) 6.947 4.633 ( 0.412 -5.044 -0.714) 5.111 4.674 ( 1.040 -3.066 0.086) 3.239 4.763 ( -1.515 -5.581 -5.390) 7.905 4.918 ( 0.309 1.255 -1.505) 1.983 4.974 ( 4.609 2.836 -3.971) 6.712 5.235 ( -0.050 7.039 5.889) 9.177 5.512 ( -9.043 5.229 3.256) 10.942 5.677 ( 1.024 3.563 17.701) 18.085 6.262 ( -1.098 -1.041 2.309) 2.760 6.394 ( -3.887 -0.487 9.360) 10.147 6.522 ( 4.371 1.346 -3.305) 5.643 6.880 ( -2.619 4.157 -2.170) 5.372 6.946 ( 1.791 0.986 -0.472) 2.098 6.998 ( 2.900 -0.643 1.324) 3.252 7.648 ( -11.786 -14.184 -6.577) 19.579 7.928 ( 2.134 -1.296 -2.446) 3.495 8.231 ( 3.846 3.213 -7.623) 9.123 8.317 ( 1.800 3.455 -12.159) 12.768 8.402 ( 9.624 -0.594 1.559) 9.767 8.861 ( -6.635 4.719 -5.519) 9.836 9.163 ( 2.639 -0.240 7.288) 7.755 9.380 ( -1.652 0.250 11.588) 11.707 9.528 ( -2.635 -3.035 6.290) 7.464 9.992 ( 12.454 7.702 17.381) 22.727 10.723 ( -2.540 8.472 -6.411) 10.923 11.013 ( -0.184 -3.895 8.190) 9.071 11.357 ( -1.735 3.458 -5.160) 6.450 11.731 ( -4.679 -12.576 8.329) 15.794 ======================= Grid point 132 (82/96) ======================= q-point: (-0.54 -0.26 0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( -9.316 -0.000 -6.900) 11.593 2.064 ( 0.370 -0.000 -24.317) 24.320 2.299 ( 3.374 0.000 1.904) 3.875 2.687 ( -0.822 0.000 -0.027) 0.823 2.855 ( 3.652 0.000 12.351) 12.880 2.951 ( 0.269 -0.000 -6.362) 6.368 3.257 ( -0.632 0.000 4.557) 4.601 3.557 ( -8.307 -0.000 -9.123) 12.338 3.679 ( -1.901 0.000 1.049) 2.172 3.867 ( -5.348 -0.000 -8.990) 10.460 4.003 ( 3.891 -0.000 -8.061) 8.951 4.102 ( 2.967 -0.000 -9.465) 9.919 4.258 ( 2.507 0.000 2.683) 3.672 4.405 ( -2.123 0.000 4.277) 4.775 4.480 ( 1.800 0.000 2.762) 3.296 4.558 ( -9.408 0.000 3.335) 9.982 4.767 ( 5.169 -0.000 -5.104) 7.264 4.961 ( -2.440 -0.000 -4.222) 4.877 5.053 ( 0.137 -0.000 -6.122) 6.124 5.252 ( -3.451 0.000 3.581) 4.973 5.494 ( 5.777 0.000 1.529) 5.976 5.768 ( 2.476 0.000 11.419) 11.684 6.281 ( 2.918 0.000 2.262) 3.692 6.283 ( -5.878 0.000 8.273) 10.149 6.588 ( 0.335 -0.000 -7.942) 7.949 6.897 ( 1.450 -0.000 -1.265) 1.924 7.033 ( 1.759 0.000 1.236) 2.150 7.143 ( -11.439 0.000 0.692) 11.460 7.146 ( 5.097 -0.000 0.375) 5.110 7.978 ( 2.983 -0.000 -2.542) 3.919 8.233 ( -11.134 -0.000 -12.672) 16.868 8.347 ( 2.746 -0.000 -1.155) 2.979 8.589 ( 4.593 -0.000 -0.572) 4.628 8.773 ( -1.589 -0.000 -3.525) 3.867 9.216 ( 2.082 0.000 10.921) 11.118 9.401 ( -0.433 -0.000 -0.559) 0.707 9.463 ( 7.217 0.000 7.208) 10.200 10.419 ( 13.995 0.000 11.576) 18.162 10.887 ( 3.454 0.000 1.456) 3.748 10.888 ( -1.152 -0.000 -2.554) 2.802 11.325 ( -5.570 0.000 1.837) 5.866 11.498 ( -4.083 0.000 4.451) 6.040 ======================= Grid point 144 (83/96) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 0.000 17.588 -0.000) 17.588 2.274 ( 0.000 28.007 -0.000) 28.007 2.330 ( 0.000 2.339 -0.000) 2.339 2.373 ( -0.000 -5.202 0.000) 5.202 2.437 ( -0.000 -1.226 0.000) 1.226 3.112 ( -0.000 -21.192 0.000) 21.192 3.468 ( 0.000 9.423 -0.000) 9.423 3.528 ( 0.000 5.246 -0.000) 5.246 3.780 ( 0.000 22.694 -0.000) 22.694 3.922 ( -0.000 -6.441 0.000) 6.441 3.967 ( 0.000 5.138 -0.000) 5.138 3.990 ( 0.000 9.733 -0.000) 9.733 4.051 ( 0.000 1.995 -0.000) 1.995 4.352 ( 0.000 12.478 -0.000) 12.478 4.732 ( 0.000 0.075 -0.000) 0.075 4.932 ( 0.000 1.838 -0.000) 1.838 4.945 ( 0.000 1.423 -0.000) 1.423 4.974 ( -0.000 -6.669 0.000) 6.669 5.008 ( -0.000 -9.759 0.000) 9.759 5.185 ( 0.000 10.661 -0.000) 10.661 5.235 ( -0.000 -12.035 0.000) 12.035 5.697 ( -0.000 -12.903 0.000) 12.903 6.248 ( 0.000 7.308 -0.000) 7.308 6.251 ( -0.000 -1.862 0.000) 1.862 6.709 ( -0.000 -12.048 0.000) 12.048 6.713 ( 0.000 1.049 -0.000) 1.049 6.957 ( -0.000 -0.022 0.000) 0.022 7.393 ( -0.000 -12.647 0.000) 12.647 7.688 ( 0.000 17.983 -0.000) 17.983 7.903 ( 0.000 12.757 -0.000) 12.757 7.923 ( -0.000 -1.276 0.000) 1.276 8.540 ( 0.000 4.208 -0.000) 4.208 8.630 ( -0.000 -5.900 0.000) 5.900 8.707 ( -0.000 -19.479 0.000) 19.479 8.951 ( 0.000 10.967 -0.000) 10.967 9.159 ( 0.000 2.415 -0.000) 2.415 9.623 ( -0.000 -13.398 0.000) 13.398 9.798 ( 0.000 0.761 -0.000) 0.761 10.761 ( 0.000 5.707 -0.000) 5.707 10.855 ( -0.000 -7.264 0.000) 7.264 11.456 ( -0.000 -2.331 0.000) 2.331 12.279 ( -0.000 -12.938 0.000) 12.938 ======================= Grid point 145 (84/96) ======================= q-point: ( 0.29 -0.29 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 13.816 6.247 -0.000) 15.163 2.299 ( -1.697 -2.244 0.000) 2.813 2.330 ( -6.161 5.573 -0.000) 8.308 2.583 ( 5.571 7.716 -0.000) 9.517 2.619 ( -0.700 -16.998 0.000) 17.012 2.846 ( 2.687 17.412 -0.000) 17.618 3.559 ( -8.212 -15.676 0.000) 17.697 3.602 ( -4.569 2.985 -0.000) 5.458 3.728 ( 7.487 6.097 -0.000) 9.656 3.740 ( -3.445 -2.001 0.000) 3.984 4.143 ( 5.795 -0.910 -0.000) 5.866 4.188 ( 9.665 1.863 -0.000) 9.843 4.443 ( -4.171 -4.097 0.000) 5.847 4.462 ( 0.217 19.085 -0.000) 19.087 4.683 ( -6.131 -9.631 0.000) 11.417 4.694 ( -2.676 -0.309 0.000) 2.694 4.931 ( -1.591 1.553 -0.000) 2.223 4.958 ( -4.299 -12.148 0.000) 12.887 4.986 ( 6.515 0.411 -0.000) 6.527 5.008 ( 6.846 3.159 -0.000) 7.540 5.352 ( -8.350 9.638 -0.000) 12.752 5.516 ( 1.986 -6.932 0.000) 7.211 6.204 ( -4.743 2.399 -0.000) 5.316 6.394 ( -1.744 -1.844 0.000) 2.537 6.487 ( 2.160 0.718 -0.000) 2.276 6.745 ( -3.492 5.950 -0.000) 6.899 6.989 ( 3.768 -0.501 -0.000) 3.801 7.160 ( 3.730 -14.789 0.000) 15.252 7.885 ( -5.842 -1.178 0.000) 5.960 7.940 ( 2.558 -0.399 -0.000) 2.589 8.171 ( -0.558 13.541 -0.000) 13.552 8.443 ( 8.753 -6.436 0.000) 10.865 8.471 ( 2.821 -7.490 0.000) 8.004 8.705 ( -5.038 8.947 -0.000) 10.268 9.202 ( 0.661 3.621 -0.000) 3.681 9.237 ( 4.698 -0.096 -0.000) 4.699 9.495 ( 6.488 4.961 -0.000) 8.167 9.707 ( -4.916 -5.519 0.000) 7.391 10.704 ( -7.130 3.036 -0.000) 7.749 10.839 ( -1.415 4.473 -0.000) 4.691 11.432 ( 1.868 -1.744 0.000) 2.556 11.937 ( -5.605 -15.442 0.000) 16.428 ======================= Grid point 146 (85/96) ======================= q-point: ( 0.29 -0.29 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.944 ( -11.466 -15.985 0.000) 19.673 2.269 ( -0.751 1.865 -0.000) 2.010 2.362 ( 4.679 7.729 -0.000) 9.035 2.498 ( 5.231 -1.526 0.000) 5.449 2.824 ( 1.271 2.272 -0.000) 2.603 3.106 ( 0.212 -13.464 0.000) 13.466 3.178 ( -4.643 8.895 -0.000) 10.034 3.422 ( -4.478 1.013 -0.000) 4.591 3.740 ( -7.551 5.577 -0.000) 9.387 4.011 ( 7.270 6.520 -0.000) 9.765 4.109 ( -8.754 -11.913 0.000) 14.783 4.197 ( 2.967 -3.644 0.000) 4.699 4.356 ( 6.745 -5.607 0.000) 8.771 4.431 ( -4.001 -5.451 0.000) 6.761 4.445 ( -5.628 -1.105 0.000) 5.735 4.610 ( -7.707 -10.191 0.000) 12.777 4.783 ( 4.544 3.564 -0.000) 5.775 4.937 ( -4.456 4.994 -0.000) 6.693 5.161 ( -6.151 -1.485 0.000) 6.328 5.166 ( 2.620 3.733 -0.000) 4.561 5.444 ( 8.406 10.574 -0.000) 13.508 5.552 ( 7.880 1.174 -0.000) 7.967 6.164 ( -4.398 2.829 -0.000) 5.229 6.296 ( 2.017 -2.856 0.000) 3.497 6.661 ( 4.171 3.578 -0.000) 5.495 6.810 ( -7.047 11.216 -0.000) 13.246 6.988 ( 2.259 -8.523 0.000) 8.817 7.081 ( 6.081 -0.781 -0.000) 6.131 7.467 ( -9.063 -18.126 0.000) 20.266 7.995 ( 2.768 0.610 -0.000) 2.834 8.293 ( -7.110 5.698 -0.000) 9.111 8.410 ( -4.770 -1.890 0.000) 5.130 8.585 ( 3.587 -0.328 -0.000) 3.602 8.757 ( -1.640 5.590 -0.000) 5.825 9.147 ( 5.661 -5.690 0.000) 8.027 9.359 ( 10.856 -1.593 -0.000) 10.972 9.526 ( -0.859 -2.817 0.000) 2.945 10.040 ( 14.316 19.198 -0.000) 23.948 10.746 ( -5.836 12.893 -0.000) 14.152 10.896 ( 2.462 0.528 -0.000) 2.518 11.446 ( 1.071 -0.726 0.000) 1.294 11.509 ( -6.286 -15.064 0.000) 16.323 ======================= Grid point 147 (86/96) ======================= q-point: ( 0.29 -0.29 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.476 ( -16.545 0.000 0.000) 16.545 2.041 ( -21.232 0.000 0.000) 21.232 2.542 ( -2.713 0.000 0.000) 2.713 2.650 ( 11.176 -0.000 -0.000) 11.176 2.724 ( 2.401 -0.000 -0.000) 2.401 3.065 ( -4.924 0.000 0.000) 4.924 3.149 ( 4.063 -0.000 -0.000) 4.063 3.422 ( -12.406 0.000 0.000) 12.406 3.599 ( -3.417 0.000 0.000) 3.417 3.774 ( -13.703 0.000 0.000) 13.703 4.119 ( -7.114 0.000 0.000) 7.114 4.187 ( -4.849 0.000 0.000) 4.849 4.219 ( 3.337 -0.000 -0.000) 3.337 4.321 ( -1.574 0.000 0.000) 1.574 4.369 ( -4.253 0.000 0.000) 4.253 4.515 ( 5.293 -0.000 -0.000) 5.293 4.899 ( 0.298 -0.000 -0.000) 0.298 4.953 ( -1.949 0.000 0.000) 1.949 4.991 ( 0.283 -0.000 -0.000) 0.283 5.173 ( -5.792 0.000 0.000) 5.792 5.719 ( 2.661 -0.000 -0.000) 2.661 5.791 ( 14.178 -0.000 -0.000) 14.178 6.209 ( 9.108 -0.000 -0.000) 9.108 6.349 ( 5.015 -0.000 -0.000) 5.015 6.730 ( -0.584 0.000 0.000) 0.584 6.780 ( -14.547 0.000 0.000) 14.547 6.941 ( 1.206 -0.000 -0.000) 1.206 7.045 ( 0.817 -0.000 -0.000) 0.817 7.276 ( 7.979 -0.000 -0.000) 7.979 7.993 ( -21.801 0.000 0.000) 21.801 8.070 ( 3.036 -0.000 -0.000) 3.036 8.375 ( 2.004 -0.000 -0.000) 2.004 8.489 ( -9.352 0.000 0.000) 9.352 8.911 ( 10.110 -0.000 -0.000) 10.110 9.276 ( 11.435 -0.000 -0.000) 11.435 9.477 ( -1.630 0.000 0.000) 1.630 9.644 ( 14.988 -0.000 -0.000) 14.988 10.554 ( 11.447 -0.000 -0.000) 11.447 10.849 ( -2.236 0.000 0.000) 2.236 10.984 ( 7.435 -0.000 -0.000) 7.435 11.207 ( -4.589 0.000 0.000) 4.589 11.428 ( -0.362 0.000 0.000) 0.362 ======================= Grid point 151 (87/96) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( -0.000 -0.000 -19.943) 19.943 1.540 ( -0.000 -0.000 -21.107) 21.107 2.322 ( -0.000 -0.000 -30.933) 30.933 2.455 ( 0.000 0.000 6.914) 6.914 2.780 ( 0.000 0.000 0.396) 0.396 2.892 ( 0.000 0.000 4.697) 4.697 3.325 ( -0.000 -0.000 -5.125) 5.125 3.560 ( -0.000 -0.000 -11.523) 11.523 3.625 ( -0.000 -0.000 -10.995) 10.995 3.722 ( -0.000 -0.000 -1.104) 1.104 3.736 ( -0.000 -0.000 -11.743) 11.743 3.943 ( -0.000 -0.000 -7.856) 7.856 4.215 ( 0.000 0.000 0.530) 0.530 4.309 ( -0.000 -0.000 -19.718) 19.718 4.433 ( 0.000 0.000 1.561) 1.561 4.497 ( 0.000 0.000 4.622) 4.622 4.532 ( -0.000 -0.000 -6.246) 6.246 4.864 ( -0.000 -0.000 -10.320) 10.320 5.087 ( 0.000 0.000 10.026) 10.026 5.463 ( 0.000 0.000 7.398) 7.398 5.736 ( 0.000 0.000 1.303) 1.303 6.128 ( 0.000 0.000 18.538) 18.538 6.342 ( -0.000 -0.000 -7.246) 7.246 6.345 ( 0.000 0.000 7.624) 7.624 6.748 ( 0.000 0.000 18.080) 18.080 6.829 ( -0.000 -0.000 -1.320) 1.320 7.002 ( 0.000 0.000 1.922) 1.922 7.090 ( 0.000 0.000 0.144) 0.144 7.331 ( -0.000 -0.000 -16.129) 16.129 7.779 ( -0.000 -0.000 -4.130) 4.130 8.071 ( -0.000 -0.000 -15.545) 15.545 8.086 ( -0.000 -0.000 -1.806) 1.806 8.408 ( 0.000 0.000 7.348) 7.348 8.695 ( -0.000 -0.000 -10.462) 10.462 9.527 ( 0.000 0.000 12.854) 12.854 9.570 ( 0.000 0.000 13.748) 13.748 9.861 ( 0.000 0.000 10.644) 10.644 10.171 ( 0.000 0.000 14.402) 14.402 10.816 ( -0.000 -0.000 -5.223) 5.223 10.887 ( 0.000 0.000 3.831) 3.831 11.543 ( 0.000 0.000 4.586) 4.586 11.812 ( 0.000 0.000 11.061) 11.061 ======================= Grid point 165 (88/96) ======================= q-point: (-0.47 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -0.000 -0.476 -11.916) 11.925 2.019 ( -0.000 -11.325 -16.683) 20.164 2.334 ( 0.000 0.698 4.386) 4.441 2.580 ( 0.000 4.022 -1.777) 4.398 2.693 ( 0.000 8.095 0.152) 8.097 3.166 ( -0.000 -7.833 -9.731) 12.492 3.273 ( 0.000 4.019 -1.146) 4.179 3.614 ( -0.000 -4.365 -0.157) 4.368 3.702 ( -0.000 9.826 -8.719) 13.136 3.889 ( -0.000 5.148 -4.464) 6.814 4.042 ( 0.000 7.381 1.207) 7.479 4.100 ( -0.000 -16.179 -10.205) 19.128 4.108 ( -0.000 -3.826 -1.545) 4.127 4.501 ( -0.000 -11.478 -3.196) 11.915 4.602 ( -0.000 7.443 -10.129) 12.570 4.673 ( -0.000 -15.100 5.128) 15.947 4.717 ( -0.000 -0.772 -15.385) 15.405 4.930 ( 0.000 -2.442 5.771) 6.266 4.952 ( 0.000 7.240 -3.179) 7.907 5.235 ( 0.000 7.329 6.541) 9.823 5.615 ( 0.000 5.452 3.266) 6.355 5.675 ( 0.000 4.228 19.489) 19.943 6.275 ( 0.000 -3.473 2.423) 4.235 6.443 ( 0.000 -1.236 12.090) 12.153 6.458 ( -0.000 1.672 -4.110) 4.437 6.892 ( -0.000 -4.165 -2.091) 4.661 6.943 ( 0.000 9.962 -0.759) 9.991 6.971 ( 0.000 -1.165 1.655) 2.024 7.855 ( -0.000 0.678 -4.151) 4.206 7.873 ( -0.000 -16.114 -13.674) 21.134 8.112 ( 0.000 1.488 0.589) 1.601 8.304 ( 0.000 -1.586 1.801) 2.399 8.313 ( -0.000 9.057 -15.321) 17.797 8.930 ( -0.000 5.243 -7.215) 8.919 9.135 ( 0.000 -0.075 5.789) 5.789 9.425 ( 0.000 -4.502 13.471) 14.203 9.559 ( 0.000 10.088 8.833) 13.408 9.837 ( 0.000 -3.844 18.796) 19.185 10.748 ( -0.000 6.813 -5.815) 8.957 11.018 ( 0.000 -4.245 6.751) 7.975 11.378 ( -0.000 5.102 -3.755) 6.335 11.781 ( 0.000 -13.325 8.942) 16.047 ======================= Grid point 166 (89/96) ======================= q-point: (-0.47 -0.33 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.832 ( -4.492 -0.000 -11.362) 12.218 1.870 ( 11.838 -0.000 -14.082) 18.397 2.339 ( -1.566 -0.000 -1.465) 2.144 2.722 ( -2.563 0.000 1.696) 3.073 2.799 ( 0.800 -0.000 -4.659) 4.727 2.890 ( 5.071 -0.000 -0.137) 5.073 3.332 ( -6.006 -0.000 -1.741) 6.253 3.707 ( -6.459 -0.000 -11.192) 12.922 3.714 ( -1.637 0.000 -0.137) 1.642 3.906 ( 5.532 -0.000 -9.551) 11.038 3.944 ( -1.505 -0.000 -9.056) 9.180 4.046 ( 0.994 -0.000 -6.242) 6.320 4.204 ( 2.569 0.000 3.653) 4.466 4.422 ( 0.015 0.000 3.274) 3.274 4.432 ( 2.542 0.000 1.217) 2.818 4.690 ( 2.139 -0.000 -5.416) 5.823 4.722 ( -4.169 -0.000 -6.578) 7.788 4.940 ( 5.963 -0.000 -4.721) 7.606 5.004 ( -1.693 -0.000 -5.094) 5.368 5.301 ( -0.493 0.000 5.536) 5.558 5.563 ( -9.009 0.000 5.502) 10.556 5.732 ( 0.623 0.000 18.494) 18.505 6.238 ( 1.475 0.000 3.891) 4.162 6.393 ( -4.131 0.000 10.893) 11.650 6.528 ( 4.589 -0.000 -4.754) 6.607 6.869 ( 1.211 -0.000 -1.290) 1.769 6.987 ( 2.196 0.000 1.672) 2.760 7.094 ( 0.871 -0.000 0.071) 0.874 7.431 ( -16.479 -0.000 -9.650) 19.096 7.920 ( 3.011 -0.000 -2.694) 4.040 8.245 ( 7.651 -0.000 -4.565) 8.909 8.378 ( -4.125 -0.000 -18.171) 18.634 8.397 ( 9.980 0.000 2.440) 10.274 8.893 ( -5.975 -0.000 -11.618) 13.065 9.215 ( -1.175 0.000 16.171) 16.214 9.331 ( 3.503 0.000 12.565) 13.044 9.488 ( -6.992 0.000 7.087) 9.955 10.088 ( 18.115 0.000 17.021) 24.857 10.840 ( 1.463 0.000 2.106) 2.565 10.940 ( -2.916 -0.000 -7.947) 8.465 11.424 ( -3.996 0.000 2.654) 4.797 11.572 ( -3.048 0.000 8.329) 8.869 ======================= Grid point 179 (90/96) ======================= q-point: ( 0.36 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 0.000 6.489 -0.000) 6.489 2.304 ( -0.000 -1.985 0.000) 1.985 2.410 ( 0.000 6.110 -0.000) 6.110 2.508 ( 0.000 8.384 -0.000) 8.384 2.631 ( -0.000 -20.820 0.000) 20.820 2.821 ( 0.000 21.966 -0.000) 21.966 3.648 ( 0.000 7.470 -0.000) 7.470 3.667 ( 0.000 10.834 -0.000) 10.834 3.678 ( -0.000 -17.956 0.000) 17.956 3.763 ( -0.000 -9.160 0.000) 9.160 4.051 ( 0.000 3.462 -0.000) 3.462 4.077 ( 0.000 0.374 -0.000) 0.374 4.461 ( 0.000 22.313 -0.000) 22.313 4.479 ( -0.000 -4.069 0.000) 4.069 4.756 ( 0.000 6.235 -0.000) 6.235 4.793 ( -0.000 -12.495 0.000) 12.495 4.861 ( -0.000 -9.012 0.000) 9.012 4.866 ( 0.000 0.253 -0.000) 0.253 4.997 ( 0.000 6.058 -0.000) 6.058 5.009 ( -0.000 -9.900 0.000) 9.900 5.444 ( 0.000 11.095 -0.000) 11.095 5.495 ( -0.000 -7.821 0.000) 7.821 6.254 ( 0.000 1.649 -0.000) 1.649 6.398 ( 0.000 7.298 -0.000) 7.298 6.481 ( -0.000 -11.286 0.000) 11.286 6.782 ( 0.000 6.249 -0.000) 6.249 6.953 ( -0.000 -0.336 0.000) 0.336 7.120 ( -0.000 -13.754 0.000) 13.754 7.909 ( -0.000 -0.283 0.000) 0.283 7.959 ( 0.000 9.730 -0.000) 9.730 8.177 ( 0.000 15.591 -0.000) 15.591 8.340 ( -0.000 -15.112 0.000) 15.112 8.429 ( -0.000 -9.615 0.000) 9.615 8.759 ( 0.000 8.920 -0.000) 8.920 9.195 ( 0.000 1.246 -0.000) 1.246 9.210 ( 0.000 14.616 -0.000) 14.616 9.414 ( -0.000 -7.945 0.000) 7.945 9.757 ( -0.000 -6.338 0.000) 6.338 10.779 ( 0.000 0.995 -0.000) 0.995 10.852 ( 0.000 2.471 -0.000) 2.471 11.416 ( -0.000 -0.665 0.000) 0.665 11.995 ( -0.000 -16.096 0.000) 16.096 ======================= Grid point 180 (91/96) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 13.162 0.224 -0.000) 13.164 2.125 ( -6.746 -15.635 0.000) 17.028 2.370 ( 6.615 -2.424 0.000) 7.045 2.495 ( -6.465 11.143 -0.000) 12.882 2.761 ( 4.691 8.327 -0.000) 9.557 3.185 ( -6.923 -20.498 0.000) 21.635 3.252 ( -2.719 17.126 -0.000) 17.340 3.525 ( -6.075 -1.504 0.000) 6.259 3.868 ( -3.887 8.522 -0.000) 9.367 3.885 ( 4.948 10.311 -0.000) 11.437 4.100 ( 4.458 -3.604 0.000) 5.732 4.196 ( 8.144 -0.853 -0.000) 8.189 4.210 ( -1.808 -15.679 0.000) 15.783 4.506 ( -3.227 -8.994 0.000) 9.555 4.556 ( -4.702 -9.406 0.000) 10.516 4.709 ( 2.468 3.298 -0.000) 4.119 4.775 ( -7.836 -5.830 0.000) 9.767 4.991 ( -0.219 5.234 -0.000) 5.239 5.062 ( 6.906 4.789 -0.000) 8.404 5.187 ( 1.722 11.227 -0.000) 11.358 5.425 ( 4.097 -2.717 0.000) 4.916 5.475 ( -8.418 3.785 -0.000) 9.229 6.255 ( -3.563 2.208 -0.000) 4.191 6.275 ( 0.114 -6.460 0.000) 6.461 6.562 ( 5.179 2.771 -0.000) 5.874 6.913 ( -3.373 10.034 -0.000) 10.586 6.942 ( 1.931 -6.801 0.000) 7.070 6.985 ( 3.317 0.923 -0.000) 3.443 7.722 ( -15.915 -13.169 0.000) 20.656 7.937 ( 2.638 0.006 -0.000) 2.638 8.338 ( 1.460 -0.885 0.000) 1.708 8.373 ( 14.212 -1.363 -0.000) 14.277 8.481 ( -2.021 11.739 -0.000) 11.912 8.869 ( -4.042 7.599 -0.000) 8.607 9.137 ( -6.311 -5.668 0.000) 8.482 9.220 ( 3.236 -2.218 0.000) 3.923 9.544 ( -0.928 -9.188 0.000) 9.235 9.730 ( 16.641 12.552 -0.000) 20.844 10.855 ( 1.516 -2.179 0.000) 2.654 10.858 ( -4.762 11.685 -0.000) 12.619 11.443 ( -0.290 2.294 -0.000) 2.312 11.621 ( -4.512 -16.409 0.000) 17.017 ======================= Grid point 182 (92/96) ======================= q-point: ( 0.36 -0.36 -0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -12.205 0.000 0.000) 12.205 2.275 ( 8.358 -0.000 -0.000) 8.358 2.497 ( 5.907 -0.000 -0.000) 5.907 2.537 ( -11.268 0.000 0.000) 11.268 2.693 ( 0.627 -0.000 -0.000) 0.627 3.040 ( 6.912 -0.000 -0.000) 6.912 3.187 ( -7.459 0.000 0.000) 7.459 3.652 ( -10.744 0.000 0.000) 10.744 3.664 ( -3.051 0.000 0.000) 3.051 3.984 ( -6.630 0.000 0.000) 6.630 4.154 ( 2.929 -0.000 -0.000) 2.929 4.154 ( 2.768 -0.000 -0.000) 2.768 4.204 ( 3.286 -0.000 -0.000) 3.286 4.367 ( -2.376 0.000 0.000) 2.376 4.436 ( 1.930 -0.000 -0.000) 1.930 4.510 ( -10.380 0.000 0.000) 10.380 4.820 ( 5.212 -0.000 -0.000) 5.212 5.002 ( -2.801 0.000 0.000) 2.801 5.132 ( -11.104 0.000 0.000) 11.104 5.204 ( 1.961 -0.000 -0.000) 1.961 5.563 ( 8.219 -0.000 -0.000) 8.219 5.568 ( 10.739 -0.000 -0.000) 10.739 6.194 ( -4.493 0.000 0.000) 4.493 6.260 ( 3.885 -0.000 -0.000) 3.885 6.689 ( 4.486 -0.000 -0.000) 4.486 6.913 ( 1.546 -0.000 -0.000) 1.546 7.019 ( 2.128 -0.000 -0.000) 2.128 7.118 ( -19.614 0.000 0.000) 19.614 7.142 ( 4.776 -0.000 -0.000) 4.776 8.002 ( 3.587 -0.000 -0.000) 3.587 8.362 ( 0.511 -0.000 -0.000) 0.511 8.383 ( -17.029 0.000 0.000) 17.029 8.580 ( 5.044 -0.000 -0.000) 5.044 8.820 ( -5.698 0.000 0.000) 5.698 9.084 ( 7.786 -0.000 -0.000) 7.786 9.340 ( 11.947 -0.000 -0.000) 11.947 9.497 ( 2.333 -0.000 -0.000) 2.333 10.252 ( 18.353 -0.000 -0.000) 18.353 10.873 ( 3.977 -0.000 -0.000) 3.977 10.930 ( -5.564 0.000 0.000) 5.564 11.306 ( -5.203 0.000 0.000) 5.203 11.449 ( -1.404 0.000 0.000) 1.404 ======================= Grid point 201 (93/96) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( -0.000 -0.000 -12.629) 12.629 1.876 ( -0.000 -0.000 -12.944) 12.944 2.341 ( 0.000 0.000 4.699) 4.699 2.778 ( -0.000 -0.000 -0.081) 0.081 2.803 ( -0.000 0.000 -14.571) 14.571 2.803 ( 0.000 0.000 0.641) 0.641 3.413 ( -0.000 -0.000 -3.413) 3.413 3.735 ( -0.000 -0.000 -0.433) 0.433 3.782 ( -0.000 -0.000 -10.483) 10.483 3.831 ( -0.000 -0.000 -10.010) 10.010 3.932 ( -0.000 -0.000 -8.125) 8.125 4.061 ( -0.000 -0.000 -3.909) 3.909 4.175 ( 0.000 0.000 3.875) 3.875 4.405 ( 0.000 0.000 1.168) 1.168 4.420 ( 0.000 0.000 2.849) 2.849 4.666 ( -0.000 -0.000 -6.199) 6.199 4.724 ( -0.000 -0.000 -22.075) 22.075 4.910 ( 0.000 0.000 7.535) 7.535 5.021 ( -0.000 -0.000 -5.507) 5.507 5.304 ( 0.000 0.000 6.571) 6.571 5.669 ( 0.000 0.000 5.082) 5.082 5.737 ( 0.000 0.000 21.403) 21.403 6.223 ( 0.000 0.000 4.534) 4.534 6.436 ( 0.000 0.000 12.742) 12.742 6.467 ( -0.000 -0.000 -5.041) 5.041 6.856 ( -0.000 -0.000 -1.407) 1.407 6.964 ( 0.000 0.000 1.785) 1.785 7.088 ( 0.000 0.000 0.106) 0.106 7.669 ( -0.000 -0.000 -16.427) 16.427 7.861 ( -0.000 -0.000 -3.926) 3.926 8.123 ( -0.000 -0.000 -1.019) 1.019 8.292 ( 0.000 0.000 3.614) 3.614 8.416 ( -0.000 -0.000 -19.572) 19.572 8.953 ( -0.000 -0.000 -16.175) 16.175 9.231 ( 0.000 0.000 17.462) 17.462 9.298 ( 0.000 0.000 12.662) 12.662 9.661 ( 0.000 0.000 8.942) 8.942 9.802 ( 0.000 0.000 22.254) 22.254 10.826 ( 0.000 0.000 2.290) 2.290 10.972 ( -0.000 -0.000 -9.216) 9.216 11.466 ( 0.000 0.000 3.032) 3.032 11.604 ( 0.000 0.000 9.933) 9.933 ======================= Grid point 217 (94/96) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.000 0.596 -0.000) 0.596 2.202 ( -0.000 -18.418 0.000) 18.418 2.288 ( -0.000 -0.010 0.000) 0.010 2.572 ( 0.000 10.593 -0.000) 10.593 2.692 ( 0.000 8.395 -0.000) 8.395 3.277 ( -0.000 -21.024 0.000) 21.024 3.279 ( 0.000 20.824 -0.000) 20.824 3.612 ( -0.000 -4.118 0.000) 4.118 3.833 ( 0.000 11.620 -0.000) 11.620 3.872 ( 0.000 9.404 -0.000) 9.404 4.070 ( -0.000 -0.316 0.000) 0.316 4.099 ( 0.000 1.457 -0.000) 1.457 4.221 ( -0.000 -18.411 0.000) 18.411 4.544 ( -0.000 -12.116 0.000) 12.116 4.610 ( -0.000 -15.424 0.000) 15.424 4.683 ( 0.000 4.481 -0.000) 4.481 4.871 ( -0.000 -4.379 0.000) 4.379 4.965 ( 0.000 5.981 -0.000) 5.981 4.978 ( 0.000 10.214 -0.000) 10.214 5.177 ( 0.000 11.819 -0.000) 11.819 5.388 ( -0.000 -3.420 0.000) 3.420 5.580 ( 0.000 3.434 -0.000) 3.434 6.280 ( -0.000 -8.943 0.000) 8.943 6.290 ( 0.000 1.526 -0.000) 1.526 6.499 ( 0.000 2.715 -0.000) 2.715 6.922 ( -0.000 -5.875 0.000) 5.875 6.946 ( -0.000 -0.292 0.000) 0.292 6.952 ( 0.000 10.344 -0.000) 10.344 7.907 ( -0.000 -0.007 0.000) 0.007 8.033 ( -0.000 -15.131 0.000) 15.131 8.083 ( 0.000 3.633 -0.000) 3.633 8.307 ( -0.000 -3.642 0.000) 3.642 8.501 ( 0.000 17.085 -0.000) 17.085 8.895 ( 0.000 4.646 -0.000) 4.646 9.196 ( -0.000 -1.943 0.000) 1.943 9.316 ( -0.000 -2.390 0.000) 2.390 9.463 ( 0.000 10.099 -0.000) 10.099 9.556 ( -0.000 -12.236 0.000) 12.236 10.840 ( -0.000 -2.723 0.000) 2.723 10.909 ( 0.000 11.183 -0.000) 11.183 11.447 ( 0.000 2.992 -0.000) 2.992 11.668 ( -0.000 -16.958 0.000) 16.958 ======================= Grid point 219 (95/96) ======================= q-point: ( 0.43 0.57 -0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -6.314 0.000 0.000) 6.314 2.008 ( 12.781 -0.000 -0.000) 12.781 2.361 ( 6.473 -0.000 -0.000) 6.473 2.704 ( -1.798 0.000 0.000) 1.798 2.833 ( -13.515 0.000 0.000) 13.515 2.894 ( 7.338 -0.000 -0.000) 7.338 3.348 ( -8.119 0.000 0.000) 8.119 3.715 ( -2.074 0.000 0.000) 2.074 3.831 ( -6.850 0.000 0.000) 6.850 4.053 ( 6.512 -0.000 -0.000) 6.512 4.063 ( -2.500 0.000 0.000) 2.500 4.097 ( 6.189 -0.000 -0.000) 6.189 4.112 ( 1.349 -0.000 -0.000) 1.349 4.392 ( -0.331 0.000 0.000) 0.331 4.409 ( 1.324 -0.000 -0.000) 1.324 4.723 ( -9.489 0.000 0.000) 9.489 4.743 ( 2.269 -0.000 -0.000) 2.269 5.052 ( -2.031 0.000 0.000) 2.031 5.114 ( 6.344 -0.000 -0.000) 6.344 5.306 ( -3.632 0.000 0.000) 3.632 5.401 ( 5.117 -0.000 -0.000) 5.117 5.520 ( -4.904 0.000 0.000) 4.904 6.200 ( 2.117 -0.000 -0.000) 2.117 6.277 ( -2.978 0.000 0.000) 2.978 6.582 ( 5.458 -0.000 -0.000) 5.458 6.885 ( 1.086 -0.000 -0.000) 1.086 6.967 ( 2.361 -0.000 -0.000) 2.361 7.093 ( 0.885 -0.000 -0.000) 0.885 7.532 ( -21.516 0.000 0.000) 21.516 7.937 ( 2.738 -0.000 -0.000) 2.738 8.320 ( 3.538 -0.000 -0.000) 3.538 8.363 ( 14.430 -0.000 -0.000) 14.430 8.642 ( -9.008 0.000 0.000) 9.008 8.972 ( 3.593 -0.000 -0.000) 3.593 9.053 ( -14.977 0.000 0.000) 14.977 9.170 ( 4.917 -0.000 -0.000) 4.917 9.444 ( 2.514 -0.000 -0.000) 2.514 9.864 ( 20.121 -0.000 -0.000) 20.121 10.819 ( 1.666 -0.000 -0.000) 1.666 11.039 ( -4.722 0.000 0.000) 4.722 11.397 ( -3.651 0.000 0.000) 3.651 11.474 ( -0.964 0.000 0.000) 0.964 ======================= Grid point 254 (96/96) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.46e-03 1.46e-03 1.46e-03 1.46e-03 7.40e-04 7.40e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.760 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.981 ( 0.000 -0.000 0.000) 0.000 3.447 ( 0.000 -0.000 0.000) 0.000 3.740 ( 0.000 -0.000 0.000) 0.000 3.900 ( 0.000 -0.000 0.000) 0.000 3.966 ( 0.000 0.000 0.000) 0.000 4.022 ( 0.000 0.000 0.000) 0.000 4.092 ( 0.000 -0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 -0.000 0.000) 0.000 4.393 ( 0.000 0.000 0.000) 0.000 4.724 ( -0.000 -0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 5.028 ( 0.000 -0.000 0.000) 0.000 5.073 ( 0.000 0.000 0.000) 0.000 5.324 ( 0.000 0.000 0.000) 0.000 5.355 ( 0.000 -0.000 0.000) 0.000 5.608 ( 0.000 0.000 0.000) 0.000 6.179 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 -0.000 0.000) 0.000 6.518 ( -0.000 -0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 6.943 ( 0.000 0.000 0.000) 0.000 7.086 ( 0.000 0.000 0.000) 0.000 7.853 ( 0.000 -0.000 0.000) 0.000 7.907 ( -0.000 -0.000 0.000) 0.000 8.116 ( 0.000 -0.000 0.000) 0.000 8.273 ( 0.000 -0.000 0.000) 0.000 8.731 ( 0.000 0.000 0.000) 0.000 8.938 ( -0.000 -0.000 0.000) 0.000 9.128 ( 0.000 0.000 0.000) 0.000 9.299 ( 0.000 -0.000 0.000) 0.000 9.417 ( 0.000 0.000 0.000) 0.000 9.565 ( 0.000 0.000 0.000) 0.000 10.804 ( 0.000 0.000 0.000) 0.000 11.089 ( -0.000 -0.000 0.000) 0.000 11.435 ( 0.000 0.000 0.000) 0.000 11.484 ( 0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20580 10.0 391.435 417.880 541.419 -0.000 0.000 0.000 3/20580 20.0 159.640 183.954 202.613 -0.000 0.000 0.000 3/20580 30.0 74.653 97.098 83.991 -0.000 0.000 0.000 3/20580 40.0 40.655 56.870 43.926 -0.000 0.000 0.000 3/20580 50.0 25.207 37.111 26.522 -0.000 0.000 0.000 3/20580 60.0 17.231 26.267 17.770 -0.000 0.000 0.000 3/20580 70.0 12.671 19.758 12.871 -0.000 0.000 0.000 3/20580 80.0 9.844 15.575 9.887 -0.000 0.000 0.000 3/20580 90.0 7.975 12.735 7.941 -0.000 0.000 0.000 3/20580 100.0 6.672 10.718 6.599 -0.000 0.000 0.000 3/20580 110.0 5.724 9.231 5.631 -0.000 0.000 0.000 3/20580 120.0 5.009 8.098 4.906 -0.000 0.000 0.000 3/20580 130.0 4.453 7.211 4.345 -0.000 0.000 0.000 3/20580 140.0 4.010 6.500 3.901 -0.000 0.000 0.000 3/20580 150.0 3.649 5.919 3.540 -0.000 0.000 0.000 3/20580 160.0 3.349 5.436 3.243 -0.000 0.000 0.000 3/20580 170.0 3.097 5.028 2.993 -0.000 0.000 0.000 3/20580 180.0 2.882 4.679 2.780 -0.000 0.000 0.000 3/20580 190.0 2.696 4.377 2.596 -0.000 0.000 0.000 3/20580 200.0 2.533 4.113 2.437 -0.000 0.000 0.000 3/20580 210.0 2.390 3.881 2.296 -0.000 0.000 0.000 3/20580 220.0 2.263 3.674 2.172 -0.000 0.000 0.000 3/20580 230.0 2.150 3.490 2.061 -0.000 0.000 0.000 3/20580 240.0 2.047 3.324 1.961 -0.000 0.000 0.000 3/20580 250.0 1.955 3.173 1.871 -0.000 0.000 0.000 3/20580 260.0 1.871 3.036 1.789 -0.000 0.000 0.000 3/20580 270.0 1.794 2.911 1.715 -0.000 0.000 0.000 3/20580 280.0 1.723 2.797 1.646 -0.000 0.000 0.000 3/20580 290.0 1.658 2.691 1.583 -0.000 0.000 0.000 3/20580 300.0 1.598 2.593 1.525 -0.000 0.000 0.000 3/20580 310.0 1.542 2.502 1.471 -0.000 0.000 0.000 3/20580 320.0 1.490 2.418 1.421 -0.000 0.000 0.000 3/20580 330.0 1.442 2.340 1.374 -0.000 0.000 0.000 3/20580 340.0 1.397 2.266 1.331 -0.000 0.000 0.000 3/20580 350.0 1.354 2.197 1.290 -0.000 0.000 0.000 3/20580 360.0 1.314 2.132 1.252 -0.000 0.000 0.000 3/20580 370.0 1.277 2.072 1.216 -0.000 0.000 0.000 3/20580 380.0 1.242 2.014 1.182 -0.000 0.000 0.000 3/20580 390.0 1.208 1.960 1.150 -0.000 0.000 0.000 3/20580 400.0 1.177 1.909 1.119 -0.000 0.000 0.000 3/20580 410.0 1.147 1.860 1.091 -0.000 0.000 0.000 3/20580 420.0 1.118 1.814 1.063 -0.000 0.000 0.000 3/20580 430.0 1.091 1.770 1.037 -0.000 0.000 0.000 3/20580 440.0 1.065 1.728 1.013 -0.000 0.000 0.000 3/20580 450.0 1.041 1.688 0.989 -0.000 0.000 0.000 3/20580 460.0 1.018 1.651 0.967 -0.000 0.000 0.000 3/20580 470.0 0.995 1.614 0.946 -0.000 0.000 0.000 3/20580 480.0 0.974 1.580 0.925 -0.000 0.000 0.000 3/20580 490.0 0.953 1.546 0.906 -0.000 0.000 0.000 3/20580 500.0 0.934 1.515 0.887 -0.000 0.000 0.000 3/20580 510.0 0.915 1.484 0.869 -0.000 0.000 0.000 3/20580 520.0 0.897 1.455 0.852 -0.000 0.000 0.000 3/20580 530.0 0.880 1.427 0.835 -0.000 0.000 0.000 3/20580 540.0 0.863 1.400 0.819 -0.000 0.000 0.000 3/20580 550.0 0.847 1.374 0.804 -0.000 0.000 0.000 3/20580 560.0 0.832 1.349 0.789 -0.000 0.000 0.000 3/20580 570.0 0.817 1.325 0.775 -0.000 0.000 0.000 3/20580 580.0 0.802 1.301 0.761 -0.000 0.000 0.000 3/20580 590.0 0.788 1.279 0.748 -0.000 0.000 0.000 3/20580 600.0 0.775 1.257 0.735 -0.000 0.000 0.000 3/20580 610.0 0.762 1.236 0.723 -0.000 0.000 0.000 3/20580 620.0 0.750 1.216 0.711 -0.000 0.000 0.000 3/20580 630.0 0.738 1.196 0.700 -0.000 0.000 0.000 3/20580 640.0 0.726 1.177 0.689 -0.000 0.000 0.000 3/20580 650.0 0.715 1.159 0.678 -0.000 0.000 0.000 3/20580 660.0 0.704 1.141 0.667 -0.000 0.000 0.000 3/20580 670.0 0.693 1.124 0.657 -0.000 0.000 0.000 3/20580 680.0 0.683 1.107 0.647 -0.000 0.000 0.000 3/20580 690.0 0.673 1.091 0.638 -0.000 0.000 0.000 3/20580 700.0 0.663 1.075 0.629 -0.000 0.000 0.000 3/20580 710.0 0.653 1.060 0.620 -0.000 0.000 0.000 3/20580 720.0 0.644 1.045 0.611 -0.000 0.000 0.000 3/20580 730.0 0.635 1.030 0.602 -0.000 0.000 0.000 3/20580 740.0 0.627 1.016 0.594 -0.000 0.000 0.000 3/20580 750.0 0.618 1.003 0.586 -0.000 0.000 0.000 3/20580 760.0 0.610 0.989 0.578 -0.000 0.000 0.000 3/20580 770.0 0.602 0.976 0.571 -0.000 0.000 0.000 3/20580 780.0 0.594 0.964 0.563 -0.000 0.000 0.000 3/20580 790.0 0.587 0.952 0.556 -0.000 0.000 0.000 3/20580 800.0 0.579 0.940 0.549 -0.000 0.000 0.000 3/20580 810.0 0.572 0.928 0.542 -0.000 0.000 0.000 3/20580 820.0 0.565 0.916 0.535 -0.000 0.000 0.000 3/20580 830.0 0.558 0.905 0.529 -0.000 0.000 0.000 3/20580 840.0 0.551 0.894 0.523 -0.000 0.000 0.000 3/20580 850.0 0.545 0.884 0.516 -0.000 0.000 0.000 3/20580 860.0 0.539 0.874 0.510 -0.000 0.000 0.000 3/20580 870.0 0.532 0.863 0.504 -0.000 0.000 0.000 3/20580 880.0 0.526 0.854 0.499 -0.000 0.000 0.000 3/20580 890.0 0.520 0.844 0.493 -0.000 0.000 0.000 3/20580 900.0 0.515 0.835 0.487 -0.000 0.000 0.000 3/20580 910.0 0.509 0.825 0.482 -0.000 0.000 0.000 3/20580 920.0 0.503 0.816 0.477 -0.000 0.000 0.000 3/20580 930.0 0.498 0.807 0.472 -0.000 0.000 0.000 3/20580 940.0 0.492 0.799 0.467 -0.000 0.000 0.000 3/20580 950.0 0.487 0.790 0.462 -0.000 0.000 0.000 3/20580 960.0 0.482 0.782 0.457 -0.000 0.000 0.000 3/20580 970.0 0.477 0.774 0.452 -0.000 0.000 0.000 3/20580 980.0 0.472 0.766 0.447 -0.000 0.000 0.000 3/20580 990.0 0.468 0.758 0.443 -0.000 0.000 0.000 3/20580 1000.0 0.463 0.751 0.438 -0.000 0.000 0.000 3/20580 Thermal conductivity related properties were written into "kappa-m1770.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:33:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|