----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:45:34]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.084325570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.900371860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.536000740000000 Atomic positions (fractional): *1 Bi 0.72131548536305 0.75000000000000 0.09387842464481 208.980 2 Bi 0.27868451463695 0.25000000000000 0.90612157535519 208.980 3 Bi 0.22131548536305 0.75000000000000 0.40612157535519 208.980 4 Bi 0.77868451463695 0.25000000000000 0.59387842464481 208.980 *5 Li 0.33953970516101 0.75000000000000 0.07657640214794 6.941 6 Li 0.66046029483899 0.25000000000000 0.92342359785206 6.941 7 Li 0.83953970516101 0.75000000000000 0.42342359785206 6.941 8 Li 0.16046029483899 0.25000000000000 0.57657640214794 6.941 *9 Sr 0.49616876902752 0.75000000000000 0.70745126787594 87.620 10 Sr 0.50383123097248 0.25000000000000 0.29254873212406 87.620 11 Sr 0.99616876902752 0.75000000000000 0.79254873212406 87.620 12 Sr 0.00383123097248 0.25000000000000 0.20745126787594 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.084325570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.900371860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.536000740000000 Atomic positions (fractional): *1 Bi 0.72131548536305 0.75000000000000 0.09387842464481 208.980 > 1 2 Bi 0.27868451463695 0.25000000000000 0.90612157535519 208.980 > 2 3 Bi 0.22131548536305 0.75000000000000 0.40612157535519 208.980 > 3 4 Bi 0.77868451463695 0.25000000000000 0.59387842464481 208.980 > 4 *5 Li 0.33953970516101 0.75000000000000 0.07657640214794 6.941 > 5 6 Li 0.66046029483899 0.25000000000000 0.92342359785206 6.941 > 6 7 Li 0.83953970516101 0.75000000000000 0.42342359785206 6.941 > 7 8 Li 0.16046029483899 0.25000000000000 0.57657640214794 6.941 > 8 *9 Sr 0.49616876902752 0.75000000000000 0.70745126787594 87.620 > 9 10 Sr 0.50383123097248 0.25000000000000 0.29254873212406 87.620 > 10 11 Sr 0.99616876902752 0.75000000000000 0.79254873212406 87.620 > 11 12 Sr 0.00383123097248 0.25000000000000 0.20745126787594 87.620 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.168651140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.701115580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.072001480000001 Atomic positions (fractional): *1 Bi 0.36065774268153 0.25000000000000 0.04693921232241 208.980 > 1 2 Bi 0.86065774268153 0.25000000000000 0.04693921232241 208.980 > 1 3 Bi 0.36065774268153 0.58333333333333 0.04693921232241 208.980 > 1 4 Bi 0.86065774268153 0.58333333333333 0.04693921232241 208.980 > 1 5 Bi 0.36065774268153 0.91666666666667 0.04693921232241 208.980 > 1 6 Bi 0.86065774268153 0.91666666666667 0.04693921232241 208.980 > 1 7 Bi 0.36065774268153 0.25000000000000 0.54693921232241 208.980 > 1 8 Bi 0.86065774268153 0.25000000000000 0.54693921232241 208.980 > 1 9 Bi 0.36065774268153 0.58333333333333 0.54693921232241 208.980 > 1 10 Bi 0.86065774268153 0.58333333333333 0.54693921232241 208.980 > 1 11 Bi 0.36065774268153 0.91666666666667 0.54693921232241 208.980 > 1 12 Bi 0.86065774268153 0.91666666666667 0.54693921232241 208.980 > 1 13 Bi 0.13934225731847 0.08333333333333 0.45306078767759 208.980 > 2 14 Bi 0.63934225731847 0.08333333333333 0.45306078767759 208.980 > 2 15 Bi 0.13934225731847 0.41666666666667 0.45306078767759 208.980 > 2 16 Bi 0.63934225731847 0.41666666666667 0.45306078767759 208.980 > 2 17 Bi 0.13934225731847 0.75000000000000 0.45306078767759 208.980 > 2 18 Bi 0.63934225731847 0.75000000000000 0.45306078767759 208.980 > 2 19 Bi 0.13934225731847 0.08333333333333 0.95306078767759 208.980 > 2 20 Bi 0.63934225731847 0.08333333333333 0.95306078767759 208.980 > 2 21 Bi 0.13934225731847 0.41666666666667 0.95306078767759 208.980 > 2 22 Bi 0.63934225731847 0.41666666666667 0.95306078767759 208.980 > 2 23 Bi 0.13934225731847 0.75000000000000 0.95306078767759 208.980 > 2 24 Bi 0.63934225731847 0.75000000000000 0.95306078767759 208.980 > 2 25 Bi 0.11065774268153 0.25000000000000 0.20306078767759 208.980 > 3 26 Bi 0.61065774268153 0.25000000000000 0.20306078767759 208.980 > 3 27 Bi 0.11065774268153 0.58333333333333 0.20306078767759 208.980 > 3 28 Bi 0.61065774268153 0.58333333333333 0.20306078767759 208.980 > 3 29 Bi 0.11065774268153 0.91666666666667 0.20306078767759 208.980 > 3 30 Bi 0.61065774268153 0.91666666666667 0.20306078767759 208.980 > 3 31 Bi 0.11065774268153 0.25000000000000 0.70306078767759 208.980 > 3 32 Bi 0.61065774268153 0.25000000000000 0.70306078767759 208.980 > 3 33 Bi 0.11065774268153 0.58333333333333 0.70306078767759 208.980 > 3 34 Bi 0.61065774268153 0.58333333333333 0.70306078767759 208.980 > 3 35 Bi 0.11065774268153 0.91666666666667 0.70306078767759 208.980 > 3 36 Bi 0.61065774268153 0.91666666666667 0.70306078767759 208.980 > 3 37 Bi 0.38934225731847 0.08333333333333 0.29693921232241 208.980 > 4 38 Bi 0.88934225731847 0.08333333333333 0.29693921232241 208.980 > 4 39 Bi 0.38934225731847 0.41666666666667 0.29693921232241 208.980 > 4 40 Bi 0.88934225731847 0.41666666666667 0.29693921232241 208.980 > 4 41 Bi 0.38934225731847 0.75000000000000 0.29693921232241 208.980 > 4 42 Bi 0.88934225731847 0.75000000000000 0.29693921232241 208.980 > 4 43 Bi 0.38934225731847 0.08333333333333 0.79693921232241 208.980 > 4 44 Bi 0.88934225731847 0.08333333333333 0.79693921232241 208.980 > 4 45 Bi 0.38934225731847 0.41666666666667 0.79693921232241 208.980 > 4 46 Bi 0.88934225731847 0.41666666666667 0.79693921232241 208.980 > 4 47 Bi 0.38934225731847 0.75000000000000 0.79693921232241 208.980 > 4 48 Bi 0.88934225731847 0.75000000000000 0.79693921232241 208.980 > 4 *49 Li 0.16976985258051 0.25000000000000 0.03828820107397 6.941 > 5 50 Li 0.66976985258051 0.25000000000000 0.03828820107397 6.941 > 5 51 Li 0.16976985258051 0.58333333333333 0.03828820107397 6.941 > 5 52 Li 0.66976985258051 0.58333333333333 0.03828820107397 6.941 > 5 53 Li 0.16976985258051 0.91666666666667 0.03828820107397 6.941 > 5 54 Li 0.66976985258051 0.91666666666667 0.03828820107397 6.941 > 5 55 Li 0.16976985258051 0.25000000000000 0.53828820107397 6.941 > 5 56 Li 0.66976985258051 0.25000000000000 0.53828820107397 6.941 > 5 57 Li 0.16976985258051 0.58333333333333 0.53828820107397 6.941 > 5 58 Li 0.66976985258051 0.58333333333333 0.53828820107397 6.941 > 5 59 Li 0.16976985258051 0.91666666666667 0.53828820107397 6.941 > 5 60 Li 0.66976985258051 0.91666666666667 0.53828820107397 6.941 > 5 61 Li 0.33023014741949 0.08333333333333 0.46171179892603 6.941 > 6 62 Li 0.83023014741949 0.08333333333333 0.46171179892603 6.941 > 6 63 Li 0.33023014741949 0.41666666666667 0.46171179892603 6.941 > 6 64 Li 0.83023014741949 0.41666666666667 0.46171179892603 6.941 > 6 65 Li 0.33023014741949 0.75000000000000 0.46171179892603 6.941 > 6 66 Li 0.83023014741949 0.75000000000000 0.46171179892603 6.941 > 6 67 Li 0.33023014741949 0.08333333333333 0.96171179892603 6.941 > 6 68 Li 0.83023014741949 0.08333333333333 0.96171179892603 6.941 > 6 69 Li 0.33023014741949 0.41666666666667 0.96171179892603 6.941 > 6 70 Li 0.83023014741949 0.41666666666667 0.96171179892603 6.941 > 6 71 Li 0.33023014741949 0.75000000000000 0.96171179892603 6.941 > 6 72 Li 0.83023014741949 0.75000000000000 0.96171179892603 6.941 > 6 73 Li 0.41976985258051 0.25000000000000 0.21171179892603 6.941 > 7 74 Li 0.91976985258051 0.25000000000000 0.21171179892603 6.941 > 7 75 Li 0.41976985258051 0.58333333333333 0.21171179892603 6.941 > 7 76 Li 0.91976985258051 0.58333333333333 0.21171179892603 6.941 > 7 77 Li 0.41976985258051 0.91666666666667 0.21171179892603 6.941 > 7 78 Li 0.91976985258051 0.91666666666667 0.21171179892603 6.941 > 7 79 Li 0.41976985258051 0.25000000000000 0.71171179892603 6.941 > 7 80 Li 0.91976985258051 0.25000000000000 0.71171179892603 6.941 > 7 81 Li 0.41976985258051 0.58333333333333 0.71171179892603 6.941 > 7 82 Li 0.91976985258051 0.58333333333333 0.71171179892603 6.941 > 7 83 Li 0.41976985258051 0.91666666666667 0.71171179892603 6.941 > 7 84 Li 0.91976985258051 0.91666666666667 0.71171179892603 6.941 > 7 85 Li 0.08023014741949 0.08333333333333 0.28828820107397 6.941 > 8 86 Li 0.58023014741949 0.08333333333333 0.28828820107397 6.941 > 8 87 Li 0.08023014741949 0.41666666666667 0.28828820107397 6.941 > 8 88 Li 0.58023014741949 0.41666666666667 0.28828820107397 6.941 > 8 89 Li 0.08023014741949 0.75000000000000 0.28828820107397 6.941 > 8 90 Li 0.58023014741949 0.75000000000000 0.28828820107397 6.941 > 8 91 Li 0.08023014741949 0.08333333333333 0.78828820107397 6.941 > 8 92 Li 0.58023014741949 0.08333333333333 0.78828820107397 6.941 > 8 93 Li 0.08023014741949 0.41666666666667 0.78828820107397 6.941 > 8 94 Li 0.58023014741949 0.41666666666667 0.78828820107397 6.941 > 8 95 Li 0.08023014741949 0.75000000000000 0.78828820107397 6.941 > 8 96 Li 0.58023014741949 0.75000000000000 0.78828820107397 6.941 > 8 *97 Sr 0.24808438451376 0.25000000000000 0.35372563393797 87.620 > 9 98 Sr 0.74808438451376 0.25000000000000 0.35372563393797 87.620 > 9 99 Sr 0.24808438451376 0.58333333333333 0.35372563393797 87.620 > 9 100 Sr 0.74808438451376 0.58333333333333 0.35372563393797 87.620 > 9 101 Sr 0.24808438451376 0.91666666666667 0.35372563393797 87.620 > 9 102 Sr 0.74808438451376 0.91666666666667 0.35372563393797 87.620 > 9 103 Sr 0.24808438451376 0.25000000000000 0.85372563393797 87.620 > 9 104 Sr 0.74808438451376 0.25000000000000 0.85372563393797 87.620 > 9 105 Sr 0.24808438451376 0.58333333333333 0.85372563393797 87.620 > 9 106 Sr 0.74808438451376 0.58333333333333 0.85372563393797 87.620 > 9 107 Sr 0.24808438451376 0.91666666666667 0.85372563393797 87.620 > 9 108 Sr 0.74808438451376 0.91666666666667 0.85372563393797 87.620 > 9 109 Sr 0.25191561548624 0.08333333333333 0.14627436606203 87.620 > 10 110 Sr 0.75191561548624 0.08333333333333 0.14627436606203 87.620 > 10 111 Sr 0.25191561548624 0.41666666666667 0.14627436606203 87.620 > 10 112 Sr 0.75191561548624 0.41666666666667 0.14627436606203 87.620 > 10 113 Sr 0.25191561548624 0.75000000000000 0.14627436606203 87.620 > 10 114 Sr 0.75191561548624 0.75000000000000 0.14627436606203 87.620 > 10 115 Sr 0.25191561548624 0.08333333333333 0.64627436606203 87.620 > 10 116 Sr 0.75191561548624 0.08333333333333 0.64627436606203 87.620 > 10 117 Sr 0.25191561548624 0.41666666666667 0.64627436606203 87.620 > 10 118 Sr 0.75191561548624 0.41666666666667 0.64627436606203 87.620 > 10 119 Sr 0.25191561548624 0.75000000000000 0.64627436606203 87.620 > 10 120 Sr 0.75191561548624 0.75000000000000 0.64627436606203 87.620 > 10 121 Sr 0.49808438451376 0.25000000000000 0.39627436606203 87.620 > 11 122 Sr 0.99808438451376 0.25000000000000 0.39627436606203 87.620 > 11 123 Sr 0.49808438451376 0.58333333333333 0.39627436606203 87.620 > 11 124 Sr 0.99808438451376 0.58333333333333 0.39627436606203 87.620 > 11 125 Sr 0.49808438451376 0.91666666666667 0.39627436606203 87.620 > 11 126 Sr 0.99808438451376 0.91666666666667 0.39627436606203 87.620 > 11 127 Sr 0.49808438451376 0.25000000000000 0.89627436606203 87.620 > 11 128 Sr 0.99808438451376 0.25000000000000 0.89627436606203 87.620 > 11 129 Sr 0.49808438451376 0.58333333333333 0.89627436606203 87.620 > 11 130 Sr 0.99808438451376 0.58333333333333 0.89627436606203 87.620 > 11 131 Sr 0.49808438451376 0.91666666666667 0.89627436606203 87.620 > 11 132 Sr 0.99808438451376 0.91666666666667 0.89627436606203 87.620 > 11 133 Sr 0.00191561548624 0.08333333333333 0.10372563393797 87.620 > 12 134 Sr 0.50191561548624 0.08333333333333 0.10372563393797 87.620 > 12 135 Sr 0.00191561548624 0.41666666666667 0.10372563393797 87.620 > 12 136 Sr 0.50191561548624 0.41666666666667 0.10372563393797 87.620 > 12 137 Sr 0.00191561548624 0.75000000000000 0.10372563393797 87.620 > 12 138 Sr 0.50191561548624 0.75000000000000 0.10372563393797 87.620 > 12 139 Sr 0.00191561548624 0.08333333333333 0.60372563393797 87.620 > 12 140 Sr 0.50191561548624 0.08333333333333 0.60372563393797 87.620 > 12 141 Sr 0.00191561548624 0.41666666666667 0.60372563393797 87.620 > 12 142 Sr 0.50191561548624 0.41666666666667 0.60372563393797 87.620 > 12 143 Sr 0.00191561548624 0.75000000000000 0.60372563393797 87.620 > 12 144 Sr 0.50191561548624 0.75000000000000 0.60372563393797 87.620 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 27.6154827 0.0000000 0.0000000 0.0000000 21.3640864 0.0000000 0.0000000 0.0000000 21.3867492 -------------------------- Born effective charges -------------------------- 1 Bi -3.5511764 0.0000000 0.1770638 0.0000000 -3.6020226 0.0000000 -0.1549754 0.0000000 -3.1708350 2 Bi -3.5511764 0.0000000 0.1770638 0.0000000 -3.6020226 0.0000000 -0.1549754 0.0000000 -3.1708350 3 Bi -3.5511764 0.0000000 -0.1770638 0.0000000 -3.6020226 0.0000000 0.1549754 0.0000000 -3.1708350 4 Bi -3.5511764 0.0000000 -0.1770638 0.0000000 -3.6020226 0.0000000 0.1549754 0.0000000 -3.1708350 5 Li 0.9860059 0.0000000 -0.1208686 0.0000000 0.9415378 0.0000000 -0.0921476 0.0000000 0.8698331 6 Li 0.9860059 0.0000000 -0.1208686 0.0000000 0.9415378 0.0000000 -0.0921476 0.0000000 0.8698331 7 Li 0.9860059 0.0000000 0.1208686 0.0000000 0.9415378 0.0000000 0.0921476 0.0000000 0.8698331 8 Li 0.9860059 0.0000000 0.1208686 0.0000000 0.9415378 0.0000000 0.0921476 0.0000000 0.8698331 9 Sr 2.5651705 0.0000000 -0.1077952 0.0000000 2.6604848 0.0000000 -0.0992827 0.0000000 2.3010020 10 Sr 2.5651705 0.0000000 -0.1077952 0.0000000 2.6604848 0.0000000 -0.0992827 0.0000000 2.3010020 11 Sr 2.5651705 0.0000000 0.1077952 0.0000000 2.6604848 0.0000000 0.0992827 0.0000000 2.3010020 12 Sr 2.5651705 0.0000000 0.1077952 0.0000000 2.6604848 0.0000000 0.0992827 0.0000000 2.3010020 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 240 - Time: 1.506 Solver_block: 200 / 240 - Time: 1.548 Solver_block: 240 / 240 - Time: 0.692 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.771 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 8352/8352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1080 Number of blocks in projector: 1080 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: 288 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 144 Use standard eigh solver. Tree of FC basis block matrices: - (1080, 1065), data: False |-- (144, 144), data: True |-- (144, 144), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (168, 165), data: True |-- (288, 282), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:45:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:45:51]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.084325570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.900371860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.536000740000000 Atomic positions (fractional): 1 Bi 0.72131548536305 0.75000000000000 0.09387842464481 208.980 2 Bi 0.27868451463695 0.25000000000000 0.90612157535519 208.980 3 Bi 0.22131548536305 0.75000000000000 0.40612157535519 208.980 4 Bi 0.77868451463695 0.25000000000000 0.59387842464481 208.980 5 Li 0.33953970516101 0.75000000000000 0.07657640214794 6.941 6 Li 0.66046029483899 0.25000000000000 0.92342359785206 6.941 7 Li 0.83953970516101 0.75000000000000 0.42342359785206 6.941 8 Li 0.16046029483899 0.25000000000000 0.57657640214794 6.941 9 Sr 0.49616876902752 0.75000000000000 0.70745126787594 87.620 10 Sr 0.50383123097248 0.25000000000000 0.29254873212406 87.620 11 Sr 0.99616876902752 0.75000000000000 0.79254873212406 87.620 12 Sr 0.00383123097248 0.25000000000000 0.20745126787594 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.168651140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.701115580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.072001480000001 Atomic positions (fractional): 1 Bi 0.36065774268153 0.25000000000000 0.04693921232241 208.980 > 1 2 Bi 0.86065774268153 0.25000000000000 0.04693921232241 208.980 > 1 3 Bi 0.36065774268153 0.58333333333333 0.04693921232241 208.980 > 1 4 Bi 0.86065774268153 0.58333333333333 0.04693921232241 208.980 > 1 5 Bi 0.36065774268153 0.91666666666667 0.04693921232241 208.980 > 1 6 Bi 0.86065774268153 0.91666666666667 0.04693921232241 208.980 > 1 7 Bi 0.36065774268153 0.25000000000000 0.54693921232241 208.980 > 1 8 Bi 0.86065774268153 0.25000000000000 0.54693921232241 208.980 > 1 9 Bi 0.36065774268153 0.58333333333333 0.54693921232241 208.980 > 1 10 Bi 0.86065774268153 0.58333333333333 0.54693921232241 208.980 > 1 11 Bi 0.36065774268153 0.91666666666667 0.54693921232241 208.980 > 1 12 Bi 0.86065774268153 0.91666666666667 0.54693921232241 208.980 > 1 13 Bi 0.13934225731847 0.08333333333333 0.45306078767759 208.980 > 13 14 Bi 0.63934225731847 0.08333333333333 0.45306078767759 208.980 > 13 15 Bi 0.13934225731847 0.41666666666667 0.45306078767759 208.980 > 13 16 Bi 0.63934225731847 0.41666666666667 0.45306078767759 208.980 > 13 17 Bi 0.13934225731847 0.75000000000000 0.45306078767759 208.980 > 13 18 Bi 0.63934225731847 0.75000000000000 0.45306078767759 208.980 > 13 19 Bi 0.13934225731847 0.08333333333333 0.95306078767759 208.980 > 13 20 Bi 0.63934225731847 0.08333333333333 0.95306078767759 208.980 > 13 21 Bi 0.13934225731847 0.41666666666667 0.95306078767759 208.980 > 13 22 Bi 0.63934225731847 0.41666666666667 0.95306078767759 208.980 > 13 23 Bi 0.13934225731847 0.75000000000000 0.95306078767759 208.980 > 13 24 Bi 0.63934225731847 0.75000000000000 0.95306078767759 208.980 > 13 25 Bi 0.11065774268153 0.25000000000000 0.20306078767759 208.980 > 25 26 Bi 0.61065774268153 0.25000000000000 0.20306078767759 208.980 > 25 27 Bi 0.11065774268153 0.58333333333333 0.20306078767759 208.980 > 25 28 Bi 0.61065774268153 0.58333333333333 0.20306078767759 208.980 > 25 29 Bi 0.11065774268153 0.91666666666667 0.20306078767759 208.980 > 25 30 Bi 0.61065774268153 0.91666666666667 0.20306078767759 208.980 > 25 31 Bi 0.11065774268153 0.25000000000000 0.70306078767759 208.980 > 25 32 Bi 0.61065774268153 0.25000000000000 0.70306078767759 208.980 > 25 33 Bi 0.11065774268153 0.58333333333333 0.70306078767759 208.980 > 25 34 Bi 0.61065774268153 0.58333333333333 0.70306078767759 208.980 > 25 35 Bi 0.11065774268153 0.91666666666667 0.70306078767759 208.980 > 25 36 Bi 0.61065774268153 0.91666666666667 0.70306078767759 208.980 > 25 37 Bi 0.38934225731847 0.08333333333333 0.29693921232241 208.980 > 37 38 Bi 0.88934225731847 0.08333333333333 0.29693921232241 208.980 > 37 39 Bi 0.38934225731847 0.41666666666667 0.29693921232241 208.980 > 37 40 Bi 0.88934225731847 0.41666666666667 0.29693921232241 208.980 > 37 41 Bi 0.38934225731847 0.75000000000000 0.29693921232241 208.980 > 37 42 Bi 0.88934225731847 0.75000000000000 0.29693921232241 208.980 > 37 43 Bi 0.38934225731847 0.08333333333333 0.79693921232241 208.980 > 37 44 Bi 0.88934225731847 0.08333333333333 0.79693921232241 208.980 > 37 45 Bi 0.38934225731847 0.41666666666667 0.79693921232241 208.980 > 37 46 Bi 0.88934225731847 0.41666666666667 0.79693921232241 208.980 > 37 47 Bi 0.38934225731847 0.75000000000000 0.79693921232241 208.980 > 37 48 Bi 0.88934225731847 0.75000000000000 0.79693921232241 208.980 > 37 49 Li 0.16976985258051 0.25000000000000 0.03828820107397 6.941 > 49 50 Li 0.66976985258051 0.25000000000000 0.03828820107397 6.941 > 49 51 Li 0.16976985258051 0.58333333333333 0.03828820107397 6.941 > 49 52 Li 0.66976985258051 0.58333333333333 0.03828820107397 6.941 > 49 53 Li 0.16976985258051 0.91666666666667 0.03828820107397 6.941 > 49 54 Li 0.66976985258051 0.91666666666667 0.03828820107397 6.941 > 49 55 Li 0.16976985258051 0.25000000000000 0.53828820107397 6.941 > 49 56 Li 0.66976985258051 0.25000000000000 0.53828820107397 6.941 > 49 57 Li 0.16976985258051 0.58333333333333 0.53828820107397 6.941 > 49 58 Li 0.66976985258051 0.58333333333333 0.53828820107397 6.941 > 49 59 Li 0.16976985258051 0.91666666666667 0.53828820107397 6.941 > 49 60 Li 0.66976985258051 0.91666666666667 0.53828820107397 6.941 > 49 61 Li 0.33023014741949 0.08333333333333 0.46171179892603 6.941 > 61 62 Li 0.83023014741949 0.08333333333333 0.46171179892603 6.941 > 61 63 Li 0.33023014741949 0.41666666666667 0.46171179892603 6.941 > 61 64 Li 0.83023014741949 0.41666666666667 0.46171179892603 6.941 > 61 65 Li 0.33023014741949 0.75000000000000 0.46171179892603 6.941 > 61 66 Li 0.83023014741949 0.75000000000000 0.46171179892603 6.941 > 61 67 Li 0.33023014741949 0.08333333333333 0.96171179892603 6.941 > 61 68 Li 0.83023014741949 0.08333333333333 0.96171179892603 6.941 > 61 69 Li 0.33023014741949 0.41666666666667 0.96171179892603 6.941 > 61 70 Li 0.83023014741949 0.41666666666667 0.96171179892603 6.941 > 61 71 Li 0.33023014741949 0.75000000000000 0.96171179892603 6.941 > 61 72 Li 0.83023014741949 0.75000000000000 0.96171179892603 6.941 > 61 73 Li 0.41976985258051 0.25000000000000 0.21171179892603 6.941 > 73 74 Li 0.91976985258051 0.25000000000000 0.21171179892603 6.941 > 73 75 Li 0.41976985258051 0.58333333333333 0.21171179892603 6.941 > 73 76 Li 0.91976985258051 0.58333333333333 0.21171179892603 6.941 > 73 77 Li 0.41976985258051 0.91666666666667 0.21171179892603 6.941 > 73 78 Li 0.91976985258051 0.91666666666667 0.21171179892603 6.941 > 73 79 Li 0.41976985258051 0.25000000000000 0.71171179892603 6.941 > 73 80 Li 0.91976985258051 0.25000000000000 0.71171179892603 6.941 > 73 81 Li 0.41976985258051 0.58333333333333 0.71171179892603 6.941 > 73 82 Li 0.91976985258051 0.58333333333333 0.71171179892603 6.941 > 73 83 Li 0.41976985258051 0.91666666666667 0.71171179892603 6.941 > 73 84 Li 0.91976985258051 0.91666666666667 0.71171179892603 6.941 > 73 85 Li 0.08023014741949 0.08333333333333 0.28828820107397 6.941 > 85 86 Li 0.58023014741949 0.08333333333333 0.28828820107397 6.941 > 85 87 Li 0.08023014741949 0.41666666666667 0.28828820107397 6.941 > 85 88 Li 0.58023014741949 0.41666666666667 0.28828820107397 6.941 > 85 89 Li 0.08023014741949 0.75000000000000 0.28828820107397 6.941 > 85 90 Li 0.58023014741949 0.75000000000000 0.28828820107397 6.941 > 85 91 Li 0.08023014741949 0.08333333333333 0.78828820107397 6.941 > 85 92 Li 0.58023014741949 0.08333333333333 0.78828820107397 6.941 > 85 93 Li 0.08023014741949 0.41666666666667 0.78828820107397 6.941 > 85 94 Li 0.58023014741949 0.41666666666667 0.78828820107397 6.941 > 85 95 Li 0.08023014741949 0.75000000000000 0.78828820107397 6.941 > 85 96 Li 0.58023014741949 0.75000000000000 0.78828820107397 6.941 > 85 97 Sr 0.24808438451376 0.25000000000000 0.35372563393797 87.620 > 97 98 Sr 0.74808438451376 0.25000000000000 0.35372563393797 87.620 > 97 99 Sr 0.24808438451376 0.58333333333333 0.35372563393797 87.620 > 97 100 Sr 0.74808438451376 0.58333333333333 0.35372563393797 87.620 > 97 101 Sr 0.24808438451376 0.91666666666667 0.35372563393797 87.620 > 97 102 Sr 0.74808438451376 0.91666666666667 0.35372563393797 87.620 > 97 103 Sr 0.24808438451376 0.25000000000000 0.85372563393797 87.620 > 97 104 Sr 0.74808438451376 0.25000000000000 0.85372563393797 87.620 > 97 105 Sr 0.24808438451376 0.58333333333333 0.85372563393797 87.620 > 97 106 Sr 0.74808438451376 0.58333333333333 0.85372563393797 87.620 > 97 107 Sr 0.24808438451376 0.91666666666667 0.85372563393797 87.620 > 97 108 Sr 0.74808438451376 0.91666666666667 0.85372563393797 87.620 > 97 109 Sr 0.25191561548624 0.08333333333333 0.14627436606203 87.620 > 109 110 Sr 0.75191561548624 0.08333333333333 0.14627436606203 87.620 > 109 111 Sr 0.25191561548624 0.41666666666667 0.14627436606203 87.620 > 109 112 Sr 0.75191561548624 0.41666666666667 0.14627436606203 87.620 > 109 113 Sr 0.25191561548624 0.75000000000000 0.14627436606203 87.620 > 109 114 Sr 0.75191561548624 0.75000000000000 0.14627436606203 87.620 > 109 115 Sr 0.25191561548624 0.08333333333333 0.64627436606203 87.620 > 109 116 Sr 0.75191561548624 0.08333333333333 0.64627436606203 87.620 > 109 117 Sr 0.25191561548624 0.41666666666667 0.64627436606203 87.620 > 109 118 Sr 0.75191561548624 0.41666666666667 0.64627436606203 87.620 > 109 119 Sr 0.25191561548624 0.75000000000000 0.64627436606203 87.620 > 109 120 Sr 0.75191561548624 0.75000000000000 0.64627436606203 87.620 > 109 121 Sr 0.49808438451376 0.25000000000000 0.39627436606203 87.620 > 121 122 Sr 0.99808438451376 0.25000000000000 0.39627436606203 87.620 > 121 123 Sr 0.49808438451376 0.58333333333333 0.39627436606203 87.620 > 121 124 Sr 0.99808438451376 0.58333333333333 0.39627436606203 87.620 > 121 125 Sr 0.49808438451376 0.91666666666667 0.39627436606203 87.620 > 121 126 Sr 0.99808438451376 0.91666666666667 0.39627436606203 87.620 > 121 127 Sr 0.49808438451376 0.25000000000000 0.89627436606203 87.620 > 121 128 Sr 0.99808438451376 0.25000000000000 0.89627436606203 87.620 > 121 129 Sr 0.49808438451376 0.58333333333333 0.89627436606203 87.620 > 121 130 Sr 0.99808438451376 0.58333333333333 0.89627436606203 87.620 > 121 131 Sr 0.49808438451376 0.91666666666667 0.89627436606203 87.620 > 121 132 Sr 0.99808438451376 0.91666666666667 0.89627436606203 87.620 > 121 133 Sr 0.00191561548624 0.08333333333333 0.10372563393797 87.620 > 133 134 Sr 0.50191561548624 0.08333333333333 0.10372563393797 87.620 > 133 135 Sr 0.00191561548624 0.41666666666667 0.10372563393797 87.620 > 133 136 Sr 0.50191561548624 0.41666666666667 0.10372563393797 87.620 > 133 137 Sr 0.00191561548624 0.75000000000000 0.10372563393797 87.620 > 133 138 Sr 0.50191561548624 0.75000000000000 0.10372563393797 87.620 > 133 139 Sr 0.00191561548624 0.08333333333333 0.60372563393797 87.620 > 133 140 Sr 0.50191561548624 0.08333333333333 0.60372563393797 87.620 > 133 141 Sr 0.00191561548624 0.41666666666667 0.60372563393797 87.620 > 133 142 Sr 0.50191561548624 0.41666666666667 0.60372563393797 87.620 > 133 143 Sr 0.00191561548624 0.75000000000000 0.60372563393797 87.620 > 133 144 Sr 0.50191561548624 0.75000000000000 0.60372563393797 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 27.6154827 0.0000000 0.0000000 0.0000000 21.3640864 0.0000000 0.0000000 0.0000000 21.3867492 -------------------------- Born effective charges -------------------------- 1 Bi -3.5511764 0.0000000 0.1770638 0.0000000 -3.6020226 0.0000000 -0.1549754 0.0000000 -3.1708350 2 Bi -3.5511764 0.0000000 0.1770638 0.0000000 -3.6020226 0.0000000 -0.1549754 0.0000000 -3.1708350 3 Bi -3.5511764 0.0000000 -0.1770638 0.0000000 -3.6020226 0.0000000 0.1549754 0.0000000 -3.1708350 4 Bi -3.5511764 0.0000000 -0.1770638 0.0000000 -3.6020226 0.0000000 0.1549754 0.0000000 -3.1708350 5 Li 0.9860059 0.0000000 -0.1208686 0.0000000 0.9415378 0.0000000 -0.0921476 0.0000000 0.8698331 6 Li 0.9860059 0.0000000 -0.1208686 0.0000000 0.9415378 0.0000000 -0.0921476 0.0000000 0.8698331 7 Li 0.9860059 0.0000000 0.1208686 0.0000000 0.9415378 0.0000000 0.0921476 0.0000000 0.8698331 8 Li 0.9860059 0.0000000 0.1208686 0.0000000 0.9415378 0.0000000 0.0921476 0.0000000 0.8698331 9 Sr 2.5651705 0.0000000 -0.1077952 0.0000000 2.6604848 0.0000000 -0.0992827 0.0000000 2.3010020 10 Sr 2.5651705 0.0000000 -0.1077952 0.0000000 2.6604848 0.0000000 -0.0992827 0.0000000 2.3010020 11 Sr 2.5651705 0.0000000 0.1077952 0.0000000 2.6604848 0.0000000 0.0992827 0.0000000 2.3010020 12 Sr 2.5651705 0.0000000 0.1077952 0.0000000 2.6604848 0.0000000 0.0992827 0.0000000 2.3010020 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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 08:46:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:46:07]------------------------- 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 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.084325570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 4.900371860000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.536000740000000 Atomic positions (fractional): 1 Bi 0.72131548536305 0.75000000000000 0.09387842464481 208.980 2 Bi 0.27868451463695 0.25000000000000 0.90612157535519 208.980 3 Bi 0.22131548536305 0.75000000000000 0.40612157535519 208.980 4 Bi 0.77868451463695 0.25000000000000 0.59387842464481 208.980 5 Li 0.33953970516101 0.75000000000000 0.07657640214794 6.941 6 Li 0.66046029483899 0.25000000000000 0.92342359785206 6.941 7 Li 0.83953970516101 0.75000000000000 0.42342359785206 6.941 8 Li 0.16046029483899 0.25000000000000 0.57657640214794 6.941 9 Sr 0.49616876902752 0.75000000000000 0.70745126787594 87.620 10 Sr 0.50383123097248 0.25000000000000 0.29254873212406 87.620 11 Sr 0.99616876902752 0.75000000000000 0.79254873212406 87.620 12 Sr 0.00383123097248 0.25000000000000 0.20745126787594 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.168651140000001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.701115580000000 0.000000000000000 c 0.000000000000000 0.000000000000000 17.072001480000001 Atomic positions (fractional): 1 Bi 0.36065774268153 0.25000000000000 0.04693921232241 208.980 > 1 2 Bi 0.86065774268153 0.25000000000000 0.04693921232241 208.980 > 1 3 Bi 0.36065774268153 0.58333333333333 0.04693921232241 208.980 > 1 4 Bi 0.86065774268153 0.58333333333333 0.04693921232241 208.980 > 1 5 Bi 0.36065774268153 0.91666666666667 0.04693921232241 208.980 > 1 6 Bi 0.86065774268153 0.91666666666667 0.04693921232241 208.980 > 1 7 Bi 0.36065774268153 0.25000000000000 0.54693921232241 208.980 > 1 8 Bi 0.86065774268153 0.25000000000000 0.54693921232241 208.980 > 1 9 Bi 0.36065774268153 0.58333333333333 0.54693921232241 208.980 > 1 10 Bi 0.86065774268153 0.58333333333333 0.54693921232241 208.980 > 1 11 Bi 0.36065774268153 0.91666666666667 0.54693921232241 208.980 > 1 12 Bi 0.86065774268153 0.91666666666667 0.54693921232241 208.980 > 1 13 Bi 0.13934225731847 0.08333333333333 0.45306078767759 208.980 > 13 14 Bi 0.63934225731847 0.08333333333333 0.45306078767759 208.980 > 13 15 Bi 0.13934225731847 0.41666666666667 0.45306078767759 208.980 > 13 16 Bi 0.63934225731847 0.41666666666667 0.45306078767759 208.980 > 13 17 Bi 0.13934225731847 0.75000000000000 0.45306078767759 208.980 > 13 18 Bi 0.63934225731847 0.75000000000000 0.45306078767759 208.980 > 13 19 Bi 0.13934225731847 0.08333333333333 0.95306078767759 208.980 > 13 20 Bi 0.63934225731847 0.08333333333333 0.95306078767759 208.980 > 13 21 Bi 0.13934225731847 0.41666666666667 0.95306078767759 208.980 > 13 22 Bi 0.63934225731847 0.41666666666667 0.95306078767759 208.980 > 13 23 Bi 0.13934225731847 0.75000000000000 0.95306078767759 208.980 > 13 24 Bi 0.63934225731847 0.75000000000000 0.95306078767759 208.980 > 13 25 Bi 0.11065774268153 0.25000000000000 0.20306078767759 208.980 > 25 26 Bi 0.61065774268153 0.25000000000000 0.20306078767759 208.980 > 25 27 Bi 0.11065774268153 0.58333333333333 0.20306078767759 208.980 > 25 28 Bi 0.61065774268153 0.58333333333333 0.20306078767759 208.980 > 25 29 Bi 0.11065774268153 0.91666666666667 0.20306078767759 208.980 > 25 30 Bi 0.61065774268153 0.91666666666667 0.20306078767759 208.980 > 25 31 Bi 0.11065774268153 0.25000000000000 0.70306078767759 208.980 > 25 32 Bi 0.61065774268153 0.25000000000000 0.70306078767759 208.980 > 25 33 Bi 0.11065774268153 0.58333333333333 0.70306078767759 208.980 > 25 34 Bi 0.61065774268153 0.58333333333333 0.70306078767759 208.980 > 25 35 Bi 0.11065774268153 0.91666666666667 0.70306078767759 208.980 > 25 36 Bi 0.61065774268153 0.91666666666667 0.70306078767759 208.980 > 25 37 Bi 0.38934225731847 0.08333333333333 0.29693921232241 208.980 > 37 38 Bi 0.88934225731847 0.08333333333333 0.29693921232241 208.980 > 37 39 Bi 0.38934225731847 0.41666666666667 0.29693921232241 208.980 > 37 40 Bi 0.88934225731847 0.41666666666667 0.29693921232241 208.980 > 37 41 Bi 0.38934225731847 0.75000000000000 0.29693921232241 208.980 > 37 42 Bi 0.88934225731847 0.75000000000000 0.29693921232241 208.980 > 37 43 Bi 0.38934225731847 0.08333333333333 0.79693921232241 208.980 > 37 44 Bi 0.88934225731847 0.08333333333333 0.79693921232241 208.980 > 37 45 Bi 0.38934225731847 0.41666666666667 0.79693921232241 208.980 > 37 46 Bi 0.88934225731847 0.41666666666667 0.79693921232241 208.980 > 37 47 Bi 0.38934225731847 0.75000000000000 0.79693921232241 208.980 > 37 48 Bi 0.88934225731847 0.75000000000000 0.79693921232241 208.980 > 37 49 Li 0.16976985258051 0.25000000000000 0.03828820107397 6.941 > 49 50 Li 0.66976985258051 0.25000000000000 0.03828820107397 6.941 > 49 51 Li 0.16976985258051 0.58333333333333 0.03828820107397 6.941 > 49 52 Li 0.66976985258051 0.58333333333333 0.03828820107397 6.941 > 49 53 Li 0.16976985258051 0.91666666666667 0.03828820107397 6.941 > 49 54 Li 0.66976985258051 0.91666666666667 0.03828820107397 6.941 > 49 55 Li 0.16976985258051 0.25000000000000 0.53828820107397 6.941 > 49 56 Li 0.66976985258051 0.25000000000000 0.53828820107397 6.941 > 49 57 Li 0.16976985258051 0.58333333333333 0.53828820107397 6.941 > 49 58 Li 0.66976985258051 0.58333333333333 0.53828820107397 6.941 > 49 59 Li 0.16976985258051 0.91666666666667 0.53828820107397 6.941 > 49 60 Li 0.66976985258051 0.91666666666667 0.53828820107397 6.941 > 49 61 Li 0.33023014741949 0.08333333333333 0.46171179892603 6.941 > 61 62 Li 0.83023014741949 0.08333333333333 0.46171179892603 6.941 > 61 63 Li 0.33023014741949 0.41666666666667 0.46171179892603 6.941 > 61 64 Li 0.83023014741949 0.41666666666667 0.46171179892603 6.941 > 61 65 Li 0.33023014741949 0.75000000000000 0.46171179892603 6.941 > 61 66 Li 0.83023014741949 0.75000000000000 0.46171179892603 6.941 > 61 67 Li 0.33023014741949 0.08333333333333 0.96171179892603 6.941 > 61 68 Li 0.83023014741949 0.08333333333333 0.96171179892603 6.941 > 61 69 Li 0.33023014741949 0.41666666666667 0.96171179892603 6.941 > 61 70 Li 0.83023014741949 0.41666666666667 0.96171179892603 6.941 > 61 71 Li 0.33023014741949 0.75000000000000 0.96171179892603 6.941 > 61 72 Li 0.83023014741949 0.75000000000000 0.96171179892603 6.941 > 61 73 Li 0.41976985258051 0.25000000000000 0.21171179892603 6.941 > 73 74 Li 0.91976985258051 0.25000000000000 0.21171179892603 6.941 > 73 75 Li 0.41976985258051 0.58333333333333 0.21171179892603 6.941 > 73 76 Li 0.91976985258051 0.58333333333333 0.21171179892603 6.941 > 73 77 Li 0.41976985258051 0.91666666666667 0.21171179892603 6.941 > 73 78 Li 0.91976985258051 0.91666666666667 0.21171179892603 6.941 > 73 79 Li 0.41976985258051 0.25000000000000 0.71171179892603 6.941 > 73 80 Li 0.91976985258051 0.25000000000000 0.71171179892603 6.941 > 73 81 Li 0.41976985258051 0.58333333333333 0.71171179892603 6.941 > 73 82 Li 0.91976985258051 0.58333333333333 0.71171179892603 6.941 > 73 83 Li 0.41976985258051 0.91666666666667 0.71171179892603 6.941 > 73 84 Li 0.91976985258051 0.91666666666667 0.71171179892603 6.941 > 73 85 Li 0.08023014741949 0.08333333333333 0.28828820107397 6.941 > 85 86 Li 0.58023014741949 0.08333333333333 0.28828820107397 6.941 > 85 87 Li 0.08023014741949 0.41666666666667 0.28828820107397 6.941 > 85 88 Li 0.58023014741949 0.41666666666667 0.28828820107397 6.941 > 85 89 Li 0.08023014741949 0.75000000000000 0.28828820107397 6.941 > 85 90 Li 0.58023014741949 0.75000000000000 0.28828820107397 6.941 > 85 91 Li 0.08023014741949 0.08333333333333 0.78828820107397 6.941 > 85 92 Li 0.58023014741949 0.08333333333333 0.78828820107397 6.941 > 85 93 Li 0.08023014741949 0.41666666666667 0.78828820107397 6.941 > 85 94 Li 0.58023014741949 0.41666666666667 0.78828820107397 6.941 > 85 95 Li 0.08023014741949 0.75000000000000 0.78828820107397 6.941 > 85 96 Li 0.58023014741949 0.75000000000000 0.78828820107397 6.941 > 85 97 Sr 0.24808438451376 0.25000000000000 0.35372563393797 87.620 > 97 98 Sr 0.74808438451376 0.25000000000000 0.35372563393797 87.620 > 97 99 Sr 0.24808438451376 0.58333333333333 0.35372563393797 87.620 > 97 100 Sr 0.74808438451376 0.58333333333333 0.35372563393797 87.620 > 97 101 Sr 0.24808438451376 0.91666666666667 0.35372563393797 87.620 > 97 102 Sr 0.74808438451376 0.91666666666667 0.35372563393797 87.620 > 97 103 Sr 0.24808438451376 0.25000000000000 0.85372563393797 87.620 > 97 104 Sr 0.74808438451376 0.25000000000000 0.85372563393797 87.620 > 97 105 Sr 0.24808438451376 0.58333333333333 0.85372563393797 87.620 > 97 106 Sr 0.74808438451376 0.58333333333333 0.85372563393797 87.620 > 97 107 Sr 0.24808438451376 0.91666666666667 0.85372563393797 87.620 > 97 108 Sr 0.74808438451376 0.91666666666667 0.85372563393797 87.620 > 97 109 Sr 0.25191561548624 0.08333333333333 0.14627436606203 87.620 > 109 110 Sr 0.75191561548624 0.08333333333333 0.14627436606203 87.620 > 109 111 Sr 0.25191561548624 0.41666666666667 0.14627436606203 87.620 > 109 112 Sr 0.75191561548624 0.41666666666667 0.14627436606203 87.620 > 109 113 Sr 0.25191561548624 0.75000000000000 0.14627436606203 87.620 > 109 114 Sr 0.75191561548624 0.75000000000000 0.14627436606203 87.620 > 109 115 Sr 0.25191561548624 0.08333333333333 0.64627436606203 87.620 > 109 116 Sr 0.75191561548624 0.08333333333333 0.64627436606203 87.620 > 109 117 Sr 0.25191561548624 0.41666666666667 0.64627436606203 87.620 > 109 118 Sr 0.75191561548624 0.41666666666667 0.64627436606203 87.620 > 109 119 Sr 0.25191561548624 0.75000000000000 0.64627436606203 87.620 > 109 120 Sr 0.75191561548624 0.75000000000000 0.64627436606203 87.620 > 109 121 Sr 0.49808438451376 0.25000000000000 0.39627436606203 87.620 > 121 122 Sr 0.99808438451376 0.25000000000000 0.39627436606203 87.620 > 121 123 Sr 0.49808438451376 0.58333333333333 0.39627436606203 87.620 > 121 124 Sr 0.99808438451376 0.58333333333333 0.39627436606203 87.620 > 121 125 Sr 0.49808438451376 0.91666666666667 0.39627436606203 87.620 > 121 126 Sr 0.99808438451376 0.91666666666667 0.39627436606203 87.620 > 121 127 Sr 0.49808438451376 0.25000000000000 0.89627436606203 87.620 > 121 128 Sr 0.99808438451376 0.25000000000000 0.89627436606203 87.620 > 121 129 Sr 0.49808438451376 0.58333333333333 0.89627436606203 87.620 > 121 130 Sr 0.99808438451376 0.58333333333333 0.89627436606203 87.620 > 121 131 Sr 0.49808438451376 0.91666666666667 0.89627436606203 87.620 > 121 132 Sr 0.99808438451376 0.91666666666667 0.89627436606203 87.620 > 121 133 Sr 0.00191561548624 0.08333333333333 0.10372563393797 87.620 > 133 134 Sr 0.50191561548624 0.08333333333333 0.10372563393797 87.620 > 133 135 Sr 0.00191561548624 0.41666666666667 0.10372563393797 87.620 > 133 136 Sr 0.50191561548624 0.41666666666667 0.10372563393797 87.620 > 133 137 Sr 0.00191561548624 0.75000000000000 0.10372563393797 87.620 > 133 138 Sr 0.50191561548624 0.75000000000000 0.10372563393797 87.620 > 133 139 Sr 0.00191561548624 0.08333333333333 0.60372563393797 87.620 > 133 140 Sr 0.50191561548624 0.08333333333333 0.60372563393797 87.620 > 133 141 Sr 0.00191561548624 0.41666666666667 0.60372563393797 87.620 > 133 142 Sr 0.50191561548624 0.41666666666667 0.60372563393797 87.620 > 133 143 Sr 0.00191561548624 0.75000000000000 0.60372563393797 87.620 > 133 144 Sr 0.50191561548624 0.75000000000000 0.60372563393797 87.620 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 27.6154827 0.0000000 0.0000000 0.0000000 21.3640864 0.0000000 0.0000000 0.0000000 21.3867492 -------------------------- Born effective charges -------------------------- 1 Bi -3.5511764 0.0000000 0.1770638 0.0000000 -3.6020226 0.0000000 -0.1549754 0.0000000 -3.1708350 2 Bi -3.5511764 0.0000000 0.1770638 0.0000000 -3.6020226 0.0000000 -0.1549754 0.0000000 -3.1708350 3 Bi -3.5511764 0.0000000 -0.1770638 0.0000000 -3.6020226 0.0000000 0.1549754 0.0000000 -3.1708350 4 Bi -3.5511764 0.0000000 -0.1770638 0.0000000 -3.6020226 0.0000000 0.1549754 0.0000000 -3.1708350 5 Li 0.9860059 0.0000000 -0.1208686 0.0000000 0.9415378 0.0000000 -0.0921476 0.0000000 0.8698331 6 Li 0.9860059 0.0000000 -0.1208686 0.0000000 0.9415378 0.0000000 -0.0921476 0.0000000 0.8698331 7 Li 0.9860059 0.0000000 0.1208686 0.0000000 0.9415378 0.0000000 0.0921476 0.0000000 0.8698331 8 Li 0.9860059 0.0000000 0.1208686 0.0000000 0.9415378 0.0000000 0.0921476 0.0000000 0.8698331 9 Sr 2.5651705 0.0000000 -0.1077952 0.0000000 2.6604848 0.0000000 -0.0992827 0.0000000 2.3010020 10 Sr 2.5651705 0.0000000 -0.1077952 0.0000000 2.6604848 0.0000000 -0.0992827 0.0000000 2.3010020 11 Sr 2.5651705 0.0000000 0.1077952 0.0000000 2.6604848 0.0000000 0.0992827 0.0000000 2.3010020 12 Sr 2.5651705 0.0000000 0.1077952 0.0000000 2.6604848 0.0000000 0.0992827 0.0000000 2.3010020 ---------------------------------------------------------------------------- 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 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 10 6 ] 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: 0.60, Number of G-points: 291, Lambda: 0.30 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 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 1.431 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.577 ( 0.000 0.000 0.000) 0.000 2.724 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.817 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.278 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 4.000 ( 0.000 0.000 0.000) 0.000 6.460 ( 0.000 0.000 0.000) 0.000 6.573 ( 0.000 0.000 0.000) 0.000 6.676 ( 0.000 0.000 0.000) 0.000 7.077 ( 0.000 0.000 0.000) 0.000 9.220 ( 0.000 0.000 0.000) 0.000 9.401 ( 0.000 0.000 0.000) 0.000 9.423 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.519 ( 0.000 0.000 0.000) 0.000 9.533 ( 0.000 0.000 0.000) 0.000 9.559 ( 0.000 0.000 0.000) 0.000 9.645 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.413 ( 19.355 0.000 0.000) 19.355 0.443 ( 20.969 0.000 0.000) 20.969 0.668 ( 30.944 0.000 0.000) 30.944 1.398 ( -3.285 0.000 0.000) 3.285 1.706 ( -4.545 0.000 0.000) 4.545 1.723 ( -5.702 0.000 0.000) 5.702 1.745 ( -9.212 0.000 0.000) 9.212 1.786 ( 1.608 0.000 0.000) 1.608 1.941 ( 0.462 0.000 0.000) 0.462 2.066 ( 2.584 0.000 0.000) 2.584 2.156 ( 1.041 0.000 0.000) 1.041 2.160 ( -3.673 0.000 0.000) 3.673 2.495 ( -1.101 0.000 0.000) 1.101 2.582 ( 6.364 0.000 0.000) 6.364 2.616 ( 3.104 0.000 0.000) 3.104 2.742 ( 1.823 0.000 0.000) 1.823 2.744 ( -0.378 0.000 0.000) 0.378 2.745 ( -3.269 0.000 0.000) 3.269 2.795 ( 2.407 0.000 0.000) 2.407 2.940 ( -0.458 0.000 0.000) 0.458 3.222 ( -5.068 0.000 0.000) 5.068 3.355 ( -5.658 0.000 0.000) 5.658 3.379 ( 9.619 0.000 0.000) 9.619 4.011 ( 0.256 0.000 0.000) 0.256 6.468 ( 0.924 0.000 0.000) 0.924 6.629 ( -2.419 0.000 0.000) 2.419 6.852 ( 6.866 0.000 0.000) 6.866 7.105 ( 2.212 0.000 0.000) 2.212 9.233 ( 1.270 0.000 0.000) 1.270 9.400 ( -2.018 0.000 0.000) 2.018 9.402 ( 0.119 0.000 0.000) 0.119 9.422 ( -0.162 0.000 0.000) 0.162 9.523 ( 0.327 0.000 0.000) 0.327 9.557 ( -0.177 0.000 0.000) 0.177 9.568 ( 3.087 0.000 0.000) 3.087 9.673 ( 2.178 0.000 0.000) 2.178 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 16.403 0.000 0.000) 16.403 0.855 ( 18.875 0.000 0.000) 18.875 1.212 ( 11.810 0.000 0.000) 11.810 1.329 ( 5.992 0.000 0.000) 5.992 1.515 ( -12.924 0.000 0.000) 12.924 1.614 ( -4.205 0.000 0.000) 4.205 1.617 ( -3.444 0.000 0.000) 3.444 1.830 ( 2.514 0.000 0.000) 2.514 1.927 ( -1.582 0.000 0.000) 1.582 1.995 ( -9.761 0.000 0.000) 9.761 2.141 ( 1.764 0.000 0.000) 1.764 2.170 ( 0.343 0.000 0.000) 0.343 2.488 ( 0.878 0.000 0.000) 0.878 2.652 ( -5.415 0.000 0.000) 5.415 2.675 ( 2.320 0.000 0.000) 2.320 2.732 ( -0.761 0.000 0.000) 0.761 2.751 ( 9.472 0.000 0.000) 9.472 2.800 ( 3.592 0.000 0.000) 3.592 2.878 ( 5.444 0.000 0.000) 5.444 2.921 ( -1.571 0.000 0.000) 1.571 3.094 ( -6.828 0.000 0.000) 6.828 3.204 ( -8.690 0.000 0.000) 8.690 3.612 ( 11.970 0.000 0.000) 11.970 3.977 ( -4.071 0.000 0.000) 4.071 6.500 ( 2.089 0.000 0.000) 2.089 6.588 ( -1.830 0.000 0.000) 1.830 6.999 ( 6.783 0.000 0.000) 6.783 7.140 ( 0.532 0.000 0.000) 0.532 9.268 ( 1.975 0.000 0.000) 1.975 9.355 ( -2.195 0.000 0.000) 2.195 9.406 ( 0.223 0.000 0.000) 0.223 9.417 ( -0.266 0.000 0.000) 0.266 9.532 ( 0.508 0.000 0.000) 0.508 9.552 ( -0.360 0.000 0.000) 0.360 9.644 ( 3.739 0.000 0.000) 3.739 9.711 ( 1.007 0.000 0.000) 1.007 ======================= Grid point 3 (4/96) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.077 ( -11.737 0.000 0.000) 11.737 1.077 ( 11.737 0.000 0.000) 11.737 1.216 ( -16.042 0.000 0.000) 16.042 1.216 ( 16.042 0.000 0.000) 16.042 1.566 ( -0.648 0.000 0.000) 0.648 1.566 ( 0.648 0.000 0.000) 0.648 1.719 ( -16.628 0.000 0.000) 16.628 1.719 ( 16.628 0.000 0.000) 16.628 1.884 ( -2.497 0.000 0.000) 2.497 1.884 ( 2.497 0.000 0.000) 2.497 2.168 ( -0.691 0.000 0.000) 0.691 2.168 ( 0.691 0.000 0.000) 0.691 2.544 ( -4.462 0.000 0.000) 4.462 2.544 ( 4.462 0.000 0.000) 4.462 2.712 ( -1.309 0.000 0.000) 1.309 2.712 ( 1.309 0.000 0.000) 1.309 2.873 ( -3.091 0.000 0.000) 3.091 2.873 ( 3.091 0.000 0.000) 3.091 2.942 ( -8.291 0.000 0.000) 8.291 2.942 ( 8.291 0.000 0.000) 8.291 3.019 ( -8.410 0.000 0.000) 8.410 3.019 ( 8.410 0.000 0.000) 8.410 3.838 ( -9.258 0.000 0.000) 9.258 3.838 ( 9.258 0.000 0.000) 9.258 6.547 ( -2.206 0.000 0.000) 2.206 6.547 ( 2.206 0.000 0.000) 2.206 7.110 ( -3.583 0.000 0.000) 3.583 7.110 ( 3.583 0.000 0.000) 3.583 9.311 ( -2.130 0.000 0.000) 2.130 9.311 ( 2.130 0.000 0.000) 2.130 9.411 ( -0.283 0.000 0.000) 0.283 9.411 ( 0.283 0.000 0.000) 0.283 9.543 ( -0.499 0.000 0.000) 0.499 9.543 ( 0.499 0.000 0.000) 0.499 9.704 ( -1.752 0.000 0.000) 1.752 9.704 ( 1.752 0.000 0.000) 1.752 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 20.693 0.000) 20.693 0.461 ( 0.000 22.130 0.000) 22.130 0.655 ( 0.000 31.467 0.000) 31.467 1.447 ( 0.000 1.511 0.000) 1.511 1.767 ( 0.000 0.333 0.000) 0.333 1.787 ( 0.000 -1.091 0.000) 1.091 1.825 ( 0.000 4.911 0.000) 4.911 1.863 ( 0.000 -0.486 0.000) 0.486 1.943 ( 0.000 3.306 0.000) 3.306 2.065 ( 0.000 3.106 0.000) 3.106 2.090 ( 0.000 -3.631 0.000) 3.631 2.174 ( 0.000 -2.131 0.000) 2.131 2.508 ( 0.000 0.994 0.000) 0.994 2.512 ( 0.000 0.085 0.000) 0.085 2.567 ( 0.000 -0.901 0.000) 0.901 2.645 ( 0.000 -5.130 0.000) 5.130 2.774 ( 0.000 0.012 0.000) 0.012 2.812 ( 0.000 2.877 0.000) 2.877 2.822 ( 0.000 3.258 0.000) 3.258 2.838 ( 0.000 3.186 0.000) 3.186 3.263 ( 0.000 -1.553 0.000) 1.553 3.396 ( 0.000 -2.038 0.000) 2.038 3.489 ( 0.000 1.231 0.000) 1.231 3.961 ( 0.000 -3.876 0.000) 3.876 6.478 ( 0.000 1.765 0.000) 1.765 6.575 ( 0.000 0.171 0.000) 0.171 6.677 ( 0.000 0.124 0.000) 0.124 7.043 ( 0.000 -3.144 0.000) 3.144 9.220 ( 0.000 -0.025 0.000) 0.025 9.399 ( 0.000 -0.580 0.000) 0.580 9.411 ( 0.000 -1.367 0.000) 1.367 9.439 ( 0.000 1.363 0.000) 1.363 9.518 ( 0.000 -0.965 0.000) 0.965 9.546 ( 0.000 2.450 0.000) 2.450 9.603 ( 0.000 -3.724 0.000) 3.724 9.736 ( 0.000 0.902 0.000) 0.902 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.17 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 13.593 12.575 0.000) 18.517 0.608 ( 12.118 15.738 0.000) 19.863 0.941 ( 21.273 21.344 0.000) 30.135 1.416 ( -2.946 1.835 0.000) 3.471 1.705 ( -4.555 -0.009 0.000) 4.555 1.716 ( -5.195 -0.490 0.000) 5.218 1.770 ( -8.801 2.053 0.000) 9.037 1.839 ( 1.349 4.723 0.000) 4.912 1.959 ( 1.246 1.326 0.000) 1.820 2.084 ( 0.662 1.732 0.000) 1.854 2.119 ( 1.630 -2.919 0.000) 3.343 2.145 ( -2.766 -1.235 0.000) 3.029 2.490 ( -1.028 -0.081 0.000) 1.031 2.579 ( 5.941 0.054 0.000) 5.941 2.595 ( 2.105 -1.803 0.000) 2.772 2.670 ( 2.435 -3.869 0.000) 4.571 2.717 ( 0.403 -1.815 0.000) 1.859 2.804 ( -3.106 2.626 0.000) 4.068 2.823 ( 0.762 5.704 0.000) 5.755 3.034 ( 6.708 2.422 0.000) 7.132 3.218 ( -3.931 -0.441 0.000) 3.956 3.340 ( -5.170 -1.501 0.000) 5.384 3.389 ( -0.109 1.310 0.000) 1.314 3.961 ( -0.523 -4.777 0.000) 4.806 6.491 ( 1.265 2.158 0.000) 2.502 6.601 ( 0.025 -1.442 0.000) 1.442 6.808 ( 9.084 -2.243 0.000) 9.357 7.071 ( 2.252 -3.131 0.000) 3.857 9.231 ( 1.109 -0.187 0.000) 1.125 9.385 ( -2.053 -1.458 0.000) 2.518 9.402 ( 0.265 -0.366 0.000) 0.451 9.437 ( -0.272 1.228 0.000) 1.258 9.550 ( 2.823 -1.322 0.000) 3.118 9.550 ( 0.355 2.486 0.000) 2.511 9.634 ( 2.355 -3.481 0.000) 4.203 9.643 ( -4.062 5.073 0.000) 6.499 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.33 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 13.302 8.865 0.000) 15.985 0.897 ( 16.720 4.655 0.000) 17.356 1.306 ( -3.230 5.724 0.000) 6.573 1.405 ( 17.374 9.331 0.000) 19.721 1.541 ( -12.837 2.253 0.000) 13.033 1.617 ( -3.883 0.333 0.000) 3.898 1.620 ( -2.959 0.427 0.000) 2.990 1.877 ( 2.209 4.142 0.000) 4.694 1.959 ( -1.640 2.946 0.000) 3.372 2.016 ( -7.560 2.030 0.000) 7.828 2.121 ( 0.942 -1.886 0.000) 2.108 2.143 ( 0.626 -2.221 0.000) 2.308 2.484 ( 0.983 -0.332 0.000) 1.038 2.616 ( -1.161 -1.748 0.000) 2.098 2.702 ( 2.523 -2.221 0.000) 3.361 2.724 ( -1.397 2.943 0.000) 3.257 2.748 ( 2.642 -4.344 0.000) 5.084 2.774 ( 7.257 0.112 0.000) 7.258 2.842 ( 0.828 3.126 0.000) 3.234 3.057 ( -0.812 7.078 0.000) 7.124 3.121 ( -5.256 1.954 0.000) 5.607 3.200 ( -7.730 -0.336 0.000) 7.738 3.545 ( 11.288 -6.137 0.000) 12.848 3.912 ( -4.634 -6.142 0.000) 7.694 6.528 ( 2.155 2.622 0.000) 3.394 6.594 ( -0.681 0.777 0.000) 1.033 6.976 ( 6.988 -1.969 0.000) 7.260 7.109 ( 0.779 -2.857 0.000) 2.962 9.262 ( 1.742 -0.581 0.000) 1.836 9.341 ( -2.085 -1.368 0.000) 2.494 9.409 ( 0.415 0.032 0.000) 0.416 9.429 ( -0.449 0.894 0.000) 1.001 9.560 ( 0.561 2.571 0.000) 2.632 9.592 ( -1.133 3.140 0.000) 3.338 9.621 ( 3.204 -1.571 0.000) 3.569 9.675 ( 1.221 -3.097 0.000) 3.329 ======================= Grid point 10 (8/96) ======================= q-point: (-0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -7.112 3.885 0.000) 8.104 1.117 ( 7.112 3.885 0.000) 8.104 1.260 ( -12.346 3.952 0.000) 12.963 1.260 ( 12.346 3.952 0.000) 12.963 1.572 ( -0.341 0.627 0.000) 0.714 1.572 ( 0.341 0.627 0.000) 0.714 1.776 ( -14.327 5.571 0.000) 15.372 1.776 ( 14.327 5.571 0.000) 15.372 1.926 ( -2.459 3.789 0.000) 4.517 1.926 ( 2.459 3.789 0.000) 4.517 2.142 ( -0.703 -2.317 0.000) 2.421 2.142 ( 0.703 -2.317 0.000) 2.421 2.541 ( -4.366 -0.172 0.000) 4.369 2.541 ( 4.366 -0.172 0.000) 4.369 2.712 ( -0.265 -1.371 0.000) 1.396 2.712 ( 0.265 -1.371 0.000) 1.396 2.818 ( -2.592 -0.722 0.000) 2.691 2.818 ( 2.592 -0.722 0.000) 2.691 2.972 ( -9.426 0.497 0.000) 9.439 2.972 ( 9.426 0.497 0.000) 9.439 3.078 ( -3.261 4.633 0.000) 5.665 3.078 ( 3.261 4.633 0.000) 5.665 3.766 ( -9.353 -6.747 0.000) 11.532 3.766 ( 9.353 -6.747 0.000) 11.532 6.570 ( -1.680 2.224 0.000) 2.788 6.570 ( 1.680 2.224 0.000) 2.788 7.085 ( -3.287 -2.289 0.000) 4.006 7.085 ( 3.287 -2.289 0.000) 4.006 9.300 ( -1.910 -1.035 0.000) 2.173 9.300 ( 1.910 -1.035 0.000) 2.173 9.419 ( -0.493 0.466 0.000) 0.678 9.419 ( 0.493 0.466 0.000) 0.678 9.573 ( -0.722 2.752 0.000) 2.845 9.573 ( 0.722 2.752 0.000) 2.845 9.674 ( -1.460 -2.566 0.000) 2.952 9.674 ( 1.460 -2.566 0.000) 2.952 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 19.152 0.000) 19.152 0.894 ( 0.000 20.086 0.000) 20.086 1.261 ( 0.000 26.096 0.000) 26.096 1.499 ( 0.000 4.942 0.000) 4.942 1.760 ( 0.000 -1.421 0.000) 1.421 1.778 ( 0.000 0.728 0.000) 0.728 1.864 ( 0.000 0.583 0.000) 0.583 1.887 ( 0.000 -2.011 0.000) 2.011 2.032 ( 0.000 5.079 0.000) 5.079 2.054 ( 0.000 -4.733 0.000) 4.733 2.081 ( 0.000 5.937 0.000) 5.937 2.180 ( 0.000 2.838 0.000) 2.838 2.516 ( 0.000 0.239 0.000) 0.239 2.532 ( 0.000 1.177 0.000) 1.177 2.539 ( 0.000 -5.077 0.000) 5.077 2.547 ( 0.000 -0.857 0.000) 0.857 2.776 ( 0.000 0.179 0.000) 0.179 2.818 ( 0.000 0.061 0.000) 0.061 2.891 ( 0.000 1.976 0.000) 1.976 2.963 ( 0.000 7.442 0.000) 7.442 3.213 ( 0.000 -3.319 0.000) 3.319 3.346 ( 0.000 -2.531 0.000) 2.531 3.508 ( 0.000 0.184 0.000) 0.184 3.844 ( 0.000 -7.355 0.000) 7.355 6.528 ( 0.000 2.995 0.000) 2.995 6.581 ( 0.000 0.471 0.000) 0.471 6.680 ( 0.000 0.063 0.000) 0.063 6.962 ( 0.000 -4.382 0.000) 4.382 9.217 ( 0.000 -0.321 0.000) 0.321 9.357 ( 0.000 -3.538 0.000) 3.538 9.370 ( 0.000 -2.577 0.000) 2.577 9.437 ( 0.000 -3.604 0.000) 3.604 9.523 ( 0.000 1.691 0.000) 1.691 9.544 ( 0.000 0.260 0.000) 0.260 9.609 ( 0.000 3.362 0.000) 3.362 9.758 ( 0.000 1.066 0.000) 1.066 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.17 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( 5.017 16.499 0.000) 17.245 0.959 ( 5.875 17.532 0.000) 18.490 1.399 ( 10.306 17.632 0.000) 20.423 1.487 ( -0.246 9.273 0.000) 9.276 1.705 ( -4.555 0.077 0.000) 4.555 1.708 ( -3.913 -0.189 0.000) 3.918 1.809 ( -8.002 1.168 0.000) 8.087 1.922 ( 1.897 0.817 0.000) 2.065 1.974 ( 1.223 -0.366 0.000) 1.276 2.101 ( 1.349 3.720 0.000) 3.957 2.115 ( 0.442 0.752 0.000) 0.872 2.144 ( -2.676 2.057 0.000) 3.375 2.500 ( -1.836 0.998 0.000) 2.090 2.554 ( 1.733 -2.104 0.000) 2.726 2.587 ( 6.073 0.578 0.000) 6.101 2.589 ( 3.245 -3.690 0.000) 4.914 2.710 ( -1.601 0.700 0.000) 1.747 2.852 ( -3.502 2.035 0.000) 4.050 2.939 ( 2.570 3.620 0.000) 4.439 3.036 ( 8.960 0.228 0.000) 8.963 3.198 ( -1.347 -1.736 0.000) 2.198 3.299 ( -4.421 -2.207 0.000) 4.941 3.417 ( -6.521 0.722 0.000) 6.561 3.824 ( -2.252 -8.412 0.000) 8.708 6.550 ( 1.991 3.451 0.000) 3.984 6.595 ( 1.296 0.653 0.000) 1.451 6.775 ( 7.537 -1.270 0.000) 7.644 6.991 ( 2.405 -4.291 0.000) 4.919 9.224 ( 0.732 -0.532 0.000) 0.905 9.342 ( -2.049 -2.712 0.000) 3.399 9.365 ( 0.752 -3.403 0.000) 3.485 9.440 ( -0.179 -2.397 0.000) 2.404 9.545 ( 1.969 1.272 0.000) 2.344 9.572 ( 2.291 -0.816 0.000) 2.433 9.614 ( 0.469 3.441 0.000) 3.473 9.721 ( -2.758 2.679 0.000) 3.845 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.048 ( 10.513 9.610 0.000) 14.243 1.108 ( 7.799 12.387 0.000) 14.637 1.409 ( -3.895 5.204 0.000) 6.500 1.590 ( -11.975 2.143 0.000) 12.165 1.605 ( -0.589 2.121 0.000) 2.201 1.629 ( -3.268 0.915 0.000) 3.394 1.712 ( 11.068 14.520 0.000) 18.258 1.958 ( 1.792 1.878 0.000) 2.596 2.031 ( 2.674 2.255 0.000) 3.498 2.059 ( -3.485 0.203 0.000) 3.491 2.092 ( -3.748 2.521 0.000) 4.517 2.119 ( 0.147 1.623 0.000) 1.629 2.481 ( 0.625 0.294 0.000) 0.691 2.591 ( 0.730 -0.805 0.000) 1.087 2.647 ( 1.096 -4.941 0.000) 5.061 2.680 ( -0.285 0.147 0.000) 0.321 2.766 ( 9.130 -0.548 0.000) 9.147 2.788 ( -0.426 3.110 0.000) 3.139 2.944 ( -1.890 5.285 0.000) 5.613 3.147 ( -5.594 0.345 0.000) 5.605 3.162 ( 0.199 2.702 0.000) 2.710 3.190 ( -3.751 -0.784 0.000) 3.832 3.390 ( 6.848 -8.254 0.000) 10.725 3.740 ( -5.962 -10.197 0.000) 11.812 6.599 ( 2.319 4.015 0.000) 4.636 6.624 ( 1.202 2.167 0.000) 2.478 6.930 ( 6.614 -2.391 0.000) 7.032 7.037 ( 1.360 -3.850 0.000) 4.083 9.245 ( 1.158 -1.100 0.000) 1.598 9.302 ( -1.734 -2.384 0.000) 2.948 9.384 ( 1.031 -2.948 0.000) 3.123 9.428 ( -0.900 -1.961 0.000) 2.158 9.594 ( 2.358 0.251 0.000) 2.371 9.617 ( 1.618 -1.294 0.000) 2.072 9.626 ( 0.729 3.483 0.000) 3.559 9.672 ( -1.818 3.568 0.000) 4.004 ======================= Grid point 17 (12/96) ======================= q-point: (-0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( -0.375 6.546 0.000) 6.556 1.227 ( 0.375 6.546 0.000) 6.556 1.365 ( -5.706 6.185 0.000) 8.415 1.365 ( 5.706 6.185 0.000) 8.415 1.589 ( -0.426 0.957 0.000) 1.048 1.589 ( 0.426 0.957 0.000) 1.048 1.935 ( -8.714 9.196 0.000) 12.668 1.935 ( 8.714 9.196 0.000) 12.668 2.005 ( -3.029 2.164 0.000) 3.722 2.005 ( 3.029 2.164 0.000) 3.722 2.098 ( -2.164 -0.240 0.000) 2.177 2.098 ( 2.164 -0.240 0.000) 2.177 2.537 ( -4.335 -0.276 0.000) 4.344 2.537 ( 4.335 -0.276 0.000) 4.344 2.663 ( -1.100 -2.106 0.000) 2.376 2.663 ( 1.100 -2.106 0.000) 2.376 2.857 ( -5.029 2.887 0.000) 5.799 2.857 ( 5.029 2.887 0.000) 5.799 2.973 ( -9.635 -0.054 0.000) 9.635 2.973 ( 9.635 -0.054 0.000) 9.635 3.156 ( -0.566 2.522 0.000) 2.585 3.156 ( 0.566 2.522 0.000) 2.585 3.580 ( -9.317 -10.910 0.000) 14.347 3.580 ( 9.317 -10.910 0.000) 14.347 6.632 ( -0.648 3.615 0.000) 3.672 6.632 ( 0.648 3.615 0.000) 3.672 7.027 ( -2.579 -3.107 0.000) 4.038 7.027 ( 2.579 -3.107 0.000) 4.038 9.270 ( -1.351 -1.793 0.000) 2.245 9.270 ( 1.351 -1.793 0.000) 2.245 9.406 ( -1.101 -2.363 0.000) 2.607 9.406 ( 1.101 -2.363 0.000) 2.607 9.627 ( -0.634 -0.469 0.000) 0.788 9.627 ( 0.634 -0.469 0.000) 0.788 9.644 ( -0.972 3.256 0.000) 3.398 9.644 ( 0.972 3.256 0.000) 3.398 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 0.000 16.341 0.000) 16.341 1.271 ( 0.000 16.662 0.000) 16.662 1.495 ( 0.000 3.061 0.000) 3.061 1.737 ( 0.000 -0.566 0.000) 0.566 1.787 ( 0.000 1.393 0.000) 1.393 1.793 ( 0.000 -5.416 0.000) 5.416 1.860 ( 0.000 22.304 0.000) 22.304 1.879 ( 0.000 0.267 0.000) 0.267 1.937 ( 0.000 -5.641 0.000) 5.641 2.131 ( 0.000 3.940 0.000) 3.940 2.216 ( 0.000 0.126 0.000) 0.126 2.271 ( 0.000 10.439 0.000) 10.439 2.451 ( 0.000 -3.021 0.000) 3.021 2.519 ( 0.000 -0.009 0.000) 0.009 2.536 ( 0.000 -0.330 0.000) 0.330 2.551 ( 0.000 0.658 0.000) 0.658 2.784 ( 0.000 0.711 0.000) 0.711 2.819 ( 0.000 0.074 0.000) 0.074 2.921 ( 0.000 1.066 0.000) 1.066 3.098 ( 0.000 5.388 0.000) 5.388 3.132 ( 0.000 -4.369 0.000) 4.369 3.306 ( 0.000 -1.146 0.000) 1.146 3.482 ( 0.000 -2.915 0.000) 2.915 3.674 ( 0.000 -8.914 0.000) 8.914 6.595 ( 0.000 0.903 0.000) 0.903 6.596 ( 0.000 3.483 0.000) 3.483 6.678 ( 0.000 -0.295 0.000) 0.295 6.875 ( 0.000 -3.993 0.000) 3.993 9.206 ( 0.000 -0.681 0.000) 0.681 9.277 ( 0.000 -3.796 0.000) 3.796 9.309 ( 0.000 -3.236 0.000) 3.236 9.327 ( 0.000 -5.609 0.000) 5.609 9.576 ( 0.000 3.207 0.000) 3.207 9.593 ( 0.000 3.244 0.000) 3.244 9.671 ( 0.000 2.543 0.000) 2.543 9.772 ( 0.000 0.134 0.000) 0.134 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.17 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 0.920 14.776 0.000) 14.805 1.298 ( 2.424 15.238 0.000) 15.429 1.517 ( 1.278 3.387 0.000) 3.620 1.682 ( -4.698 -0.988 0.000) 4.801 1.708 ( -2.506 0.228 0.000) 2.517 1.804 ( -7.541 -1.679 0.000) 7.726 1.881 ( 3.299 -2.837 0.000) 4.351 1.915 ( 5.027 20.686 0.000) 21.289 1.941 ( 1.762 -2.268 0.000) 2.872 2.142 ( -0.913 1.138 0.000) 1.459 2.195 ( -0.400 2.796 0.000) 2.824 2.255 ( -1.342 9.043 0.000) 9.142 2.495 ( 3.372 -3.248 0.000) 4.682 2.525 ( -1.288 1.426 0.000) 1.922 2.546 ( 1.052 -0.859 0.000) 1.359 2.594 ( 5.863 0.023 0.000) 5.863 2.738 ( -2.150 1.983 0.000) 2.925 2.889 ( -2.575 1.711 0.000) 3.091 2.920 ( 6.978 -3.069 0.000) 7.623 3.103 ( 0.392 4.027 0.000) 4.046 3.142 ( 0.726 -3.698 0.000) 3.768 3.264 ( -3.994 -0.912 0.000) 4.097 3.401 ( -6.999 -2.449 0.000) 7.415 3.636 ( -3.682 -9.459 0.000) 10.150 6.620 ( 2.381 1.642 0.000) 2.892 6.625 ( 2.597 3.761 0.000) 4.570 6.750 ( 6.051 -1.205 0.000) 6.170 6.907 ( 2.701 -3.816 0.000) 4.675 9.210 ( 0.333 -0.869 0.000) 0.930 9.279 ( -1.719 -3.267 0.000) 3.691 9.284 ( 0.644 -4.015 0.000) 4.066 9.347 ( 0.639 -5.275 0.000) 5.313 9.592 ( 1.447 3.027 0.000) 3.355 9.605 ( 1.157 2.920 0.000) 3.141 9.678 ( 0.612 2.617 0.000) 2.687 9.757 ( -1.255 0.892 0.000) 1.540 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.33 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 4.535 10.496 0.000) 11.434 1.360 ( 3.080 11.752 0.000) 12.149 1.521 ( -0.975 5.625 0.000) 5.709 1.614 ( -1.679 -0.131 0.000) 1.684 1.624 ( -8.662 1.258 0.000) 8.753 1.651 ( -2.948 1.059 0.000) 3.132 1.930 ( 1.583 -3.058 0.000) 3.443 1.971 ( 0.239 -4.416 0.000) 4.422 2.036 ( 5.881 14.853 0.000) 15.975 2.122 ( 0.523 3.256 0.000) 3.297 2.189 ( -1.076 5.422 0.000) 5.528 2.221 ( -1.974 6.718 0.000) 7.003 2.505 ( 0.047 2.242 0.000) 2.243 2.556 ( 1.397 -3.754 0.000) 4.005 2.579 ( 2.409 -0.594 0.000) 2.481 2.683 ( -1.552 -0.704 0.000) 1.705 2.766 ( 8.399 1.261 0.000) 8.493 2.848 ( -0.310 2.759 0.000) 2.776 3.026 ( -0.648 1.977 0.000) 2.081 3.141 ( 5.163 -4.523 0.000) 6.864 3.146 ( -6.570 -0.028 0.000) 6.570 3.157 ( 0.040 -2.634 0.000) 2.634 3.259 ( -4.193 -3.794 0.000) 5.655 3.523 ( -7.192 -10.454 0.000) 12.689 6.678 ( 2.671 2.927 0.000) 3.962 6.683 ( 2.500 4.137 0.000) 4.834 6.882 ( 5.848 -2.224 0.000) 6.256 6.962 ( 1.957 -3.360 0.000) 3.888 9.219 ( 0.506 -1.368 0.000) 1.458 9.249 ( -1.153 -2.617 0.000) 2.859 9.302 ( 1.073 -4.432 0.000) 4.560 9.346 ( -0.641 -5.103 0.000) 5.143 9.626 ( 1.553 2.541 0.000) 2.978 9.633 ( 1.229 2.272 0.000) 2.583 9.693 ( 0.792 2.731 0.000) 2.843 9.730 ( -1.191 2.025 0.000) 2.349 ======================= Grid point 24 (16/96) ======================= q-point: (-0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( -4.128 6.941 0.000) 8.075 1.369 ( 4.128 6.941 0.000) 8.075 1.503 ( -0.963 6.984 0.000) 7.050 1.503 ( 0.963 6.984 0.000) 7.050 1.608 ( -0.983 0.850 0.000) 1.300 1.608 ( 0.983 0.850 0.000) 1.300 1.956 ( -1.129 -4.080 0.000) 4.233 1.956 ( 1.129 -4.080 0.000) 4.233 2.131 ( -2.787 7.609 0.000) 8.103 2.131 ( 2.787 7.609 0.000) 8.103 2.174 ( -2.023 6.316 0.000) 6.632 2.174 ( 2.023 6.316 0.000) 6.632 2.536 ( -2.352 0.314 0.000) 2.373 2.536 ( 2.352 0.314 0.000) 2.373 2.636 ( -2.657 -0.807 0.000) 2.776 2.636 ( 2.657 -0.807 0.000) 2.776 2.897 ( -2.393 0.763 0.000) 2.512 2.897 ( 2.393 0.763 0.000) 2.512 2.987 ( -5.839 1.736 0.000) 6.092 2.987 ( 5.839 1.736 0.000) 6.092 3.171 ( -0.766 -1.212 0.000) 1.434 3.171 ( 0.766 -1.212 0.000) 1.434 3.351 ( -8.935 -10.725 0.000) 13.959 3.351 ( 8.935 -10.725 0.000) 13.959 6.710 ( -0.164 3.914 0.000) 3.917 6.710 ( 0.164 3.914 0.000) 3.917 6.966 ( -1.918 -2.822 0.000) 3.412 6.966 ( 1.918 -2.822 0.000) 3.412 9.230 ( -0.678 -1.989 0.000) 2.102 9.230 ( 0.678 -1.989 0.000) 2.102 9.326 ( -1.175 -4.789 0.000) 4.931 9.326 ( 1.175 -4.789 0.000) 4.931 9.646 ( -0.153 2.111 0.000) 2.116 9.646 ( 0.153 2.111 0.000) 2.116 9.710 ( -0.831 2.625 0.000) 2.753 9.710 ( 0.831 2.625 0.000) 2.753 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( 0.000 12.097 0.000) 12.097 1.549 ( 0.000 2.591 0.000) 2.591 1.559 ( 0.000 10.884 0.000) 10.884 1.689 ( 0.000 -4.581 0.000) 4.581 1.751 ( 0.000 2.513 0.000) 2.513 1.776 ( 0.000 -2.083 0.000) 2.083 1.802 ( 0.000 -5.325 0.000) 5.325 1.901 ( 0.000 -0.656 0.000) 0.656 2.169 ( 0.000 -0.173 0.000) 0.173 2.188 ( 0.000 -2.251 0.000) 2.251 2.272 ( 0.000 16.342 0.000) 16.342 2.435 ( 0.000 1.477 0.000) 1.477 2.444 ( 0.000 5.179 0.000) 5.179 2.514 ( 0.000 -0.371 0.000) 0.371 2.523 ( 0.000 -1.196 0.000) 1.196 2.563 ( 0.000 0.438 0.000) 0.438 2.807 ( 0.000 1.508 0.000) 1.508 2.825 ( 0.000 0.606 0.000) 0.606 2.941 ( 0.000 1.204 0.000) 1.204 3.045 ( 0.000 -3.953 0.000) 3.953 3.182 ( 0.000 3.286 0.000) 3.286 3.309 ( 0.000 1.576 0.000) 1.576 3.389 ( 0.000 -5.904 0.000) 5.904 3.500 ( 0.000 -7.631 0.000) 7.631 6.618 ( 0.000 1.265 0.000) 1.265 6.666 ( 0.000 -0.845 0.000) 0.845 6.667 ( 0.000 3.420 0.000) 3.420 6.801 ( 0.000 -3.374 0.000) 3.374 9.192 ( 0.000 -0.575 0.000) 0.575 9.214 ( 0.000 -2.176 0.000) 2.176 9.237 ( 0.000 -2.915 0.000) 2.915 9.247 ( 0.000 -2.658 0.000) 2.658 9.646 ( 0.000 3.509 0.000) 3.509 9.656 ( 0.000 2.771 0.000) 2.771 9.705 ( 0.000 0.704 0.000) 0.704 9.759 ( 0.000 -1.479 0.000) 1.479 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.17 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( -1.695 9.242 0.000) 9.397 1.564 ( 0.502 10.297 0.000) 10.309 1.597 ( 2.822 5.046 0.000) 5.782 1.642 ( -2.940 -2.645 0.000) 3.955 1.724 ( -2.465 1.752 0.000) 3.024 1.752 ( -4.595 -2.909 0.000) 5.439 1.818 ( 2.476 -3.509 0.000) 4.294 1.892 ( -0.593 -2.937 0.000) 2.996 2.155 ( 0.124 0.738 0.000) 0.748 2.229 ( 2.418 -0.349 0.000) 2.443 2.277 ( 0.245 13.386 0.000) 13.388 2.407 ( -2.759 4.767 0.000) 5.508 2.458 ( 1.896 0.203 0.000) 1.907 2.528 ( 0.650 -1.274 0.000) 1.430 2.550 ( 2.334 0.842 0.000) 2.481 2.602 ( 3.280 1.087 0.000) 3.455 2.788 ( -0.832 2.803 0.000) 2.924 2.864 ( 3.547 -1.939 0.000) 4.043 2.926 ( -1.244 2.030 0.000) 2.381 3.057 ( 1.032 -4.233 0.000) 4.357 3.162 ( -1.883 2.001 0.000) 2.748 3.270 ( -3.714 1.606 0.000) 4.046 3.319 ( -6.145 -5.165 0.000) 8.028 3.458 ( -4.095 -7.628 0.000) 8.657 6.656 ( 3.471 1.852 0.000) 3.934 6.700 ( 2.930 3.563 0.000) 4.613 6.724 ( 5.017 -1.393 0.000) 5.207 6.836 ( 3.001 -3.259 0.000) 4.430 9.193 ( 0.045 -0.681 0.000) 0.682 9.217 ( 0.229 -2.373 0.000) 2.384 9.221 ( -0.937 -1.991 0.000) 2.200 9.254 ( 0.192 -3.519 0.000) 3.524 9.659 ( 1.075 3.270 0.000) 3.442 9.666 ( 0.825 2.694 0.000) 2.818 9.713 ( 0.703 0.737 0.000) 1.019 9.756 ( -0.228 -0.980 0.000) 1.006 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.449 ( 0.948 7.424 0.000) 7.485 1.566 ( -1.408 7.680 0.000) 7.808 1.599 ( -0.964 -0.916 0.000) 1.330 1.641 ( 1.309 5.578 0.000) 5.730 1.645 ( -3.551 0.754 0.000) 3.630 1.674 ( -2.561 1.857 0.000) 3.164 1.855 ( 1.017 -4.166 0.000) 4.289 1.876 ( -0.818 -4.911 0.000) 4.979 2.184 ( 2.423 3.114 0.000) 3.945 2.272 ( 1.665 1.777 0.000) 2.435 2.273 ( -0.802 7.643 0.000) 7.685 2.347 ( -2.739 4.653 0.000) 5.399 2.502 ( 2.281 -1.006 0.000) 2.493 2.560 ( 2.519 -1.518 0.000) 2.941 2.572 ( -0.324 3.945 0.000) 3.959 2.655 ( 0.197 -1.256 0.000) 1.272 2.819 ( 4.983 3.464 0.000) 6.069 2.906 ( -0.237 3.220 0.000) 3.229 2.977 ( 7.157 -5.035 0.000) 8.751 3.082 ( 1.247 -4.546 0.000) 4.714 3.096 ( -4.967 0.113 0.000) 4.968 3.162 ( -6.519 1.765 0.000) 6.754 3.188 ( -4.702 -3.752 0.000) 6.016 3.337 ( -7.351 -7.405 0.000) 10.434 6.738 ( 3.737 2.853 0.000) 4.702 6.764 ( 2.610 3.745 0.000) 4.565 6.838 ( 5.189 -2.163 0.000) 5.621 6.898 ( 2.378 -2.983 0.000) 3.815 9.194 ( 0.074 -0.910 0.000) 0.913 9.205 ( -0.609 -1.415 0.000) 1.540 9.224 ( 0.532 -2.868 0.000) 2.917 9.251 ( -0.479 -3.776 0.000) 3.806 9.683 ( 1.073 2.763 0.000) 2.964 9.685 ( 0.889 2.493 0.000) 2.647 9.730 ( 0.808 0.775 0.000) 1.120 9.751 ( -0.281 -0.021 0.000) 0.281 ======================= Grid point 31 (20/96) ======================= q-point: (-0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( -3.599 5.375 0.000) 6.469 1.497 ( 3.599 5.375 0.000) 6.469 1.605 ( -1.347 0.465 0.000) 1.425 1.605 ( 1.347 0.465 0.000) 1.425 1.651 ( -0.003 5.530 0.000) 5.530 1.651 ( 0.003 5.530 0.000) 5.530 1.865 ( -0.267 -4.665 0.000) 4.673 1.865 ( 0.267 -4.665 0.000) 4.673 2.238 ( -2.457 4.134 0.000) 4.809 2.238 ( 2.457 4.134 0.000) 4.809 2.303 ( -1.579 4.057 0.000) 4.354 2.303 ( 1.579 4.057 0.000) 4.354 2.547 ( -1.878 0.872 0.000) 2.070 2.547 ( 1.878 0.872 0.000) 2.070 2.620 ( -2.813 -1.076 0.000) 3.012 2.620 ( 2.813 -1.076 0.000) 3.012 2.918 ( -0.505 2.201 0.000) 2.258 2.918 ( 0.505 2.201 0.000) 2.258 3.031 ( -3.421 2.279 0.000) 4.111 3.031 ( 3.421 2.279 0.000) 4.111 3.102 ( -0.576 -5.254 0.000) 5.285 3.102 ( 0.576 -5.254 0.000) 5.285 3.177 ( -6.342 -5.861 0.000) 8.636 3.177 ( 6.342 -5.861 0.000) 8.636 6.787 ( -0.679 3.558 0.000) 3.622 6.787 ( 0.679 3.558 0.000) 3.622 6.911 ( -1.488 -2.643 0.000) 3.034 6.911 ( 1.488 -2.643 0.000) 3.034 9.196 ( -0.233 -1.131 0.000) 1.155 9.196 ( 0.233 -1.131 0.000) 1.155 9.238 ( -0.719 -3.440 0.000) 3.514 9.238 ( 0.719 -3.440 0.000) 3.514 9.695 ( -0.027 2.433 0.000) 2.433 9.695 ( 0.027 2.433 0.000) 2.433 9.744 ( -0.473 0.613 0.000) 0.775 9.744 ( 0.473 0.613 0.000) 0.775 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( 0.000 -3.368 0.000) 3.368 1.608 ( 0.000 3.368 0.000) 3.368 1.688 ( 0.000 -6.805 0.000) 6.805 1.688 ( 0.000 6.805 0.000) 6.805 1.704 ( 0.000 -4.675 0.000) 4.675 1.704 ( 0.000 4.675 0.000) 4.675 1.844 ( 0.000 -4.990 0.000) 4.990 1.844 ( 0.000 4.990 0.000) 4.990 2.159 ( 0.000 -0.124 0.000) 0.124 2.159 ( 0.000 0.124 0.000) 0.124 2.480 ( 0.000 -1.930 0.000) 1.930 2.480 ( 0.000 1.930 0.000) 1.930 2.484 ( 0.000 -2.531 0.000) 2.531 2.484 ( 0.000 2.531 0.000) 2.531 2.529 ( 0.000 -3.685 0.000) 3.685 2.529 ( 0.000 3.685 0.000) 3.685 2.833 ( 0.000 -0.460 0.000) 0.460 2.833 ( 0.000 0.460 0.000) 0.460 2.978 ( 0.000 -2.515 0.000) 2.515 2.978 ( 0.000 2.515 0.000) 2.515 3.265 ( 0.000 -5.418 0.000) 5.418 3.265 ( 0.000 5.418 0.000) 5.418 3.373 ( 0.000 -4.733 0.000) 4.733 3.373 ( 0.000 4.733 0.000) 4.733 6.644 ( 0.000 -1.262 0.000) 1.262 6.644 ( 0.000 1.262 0.000) 1.262 6.734 ( 0.000 -3.232 0.000) 3.232 6.734 ( 0.000 3.232 0.000) 3.232 9.189 ( 0.000 -0.412 0.000) 0.412 9.189 ( 0.000 0.412 0.000) 0.412 9.212 ( 0.000 -0.424 0.000) 0.424 9.212 ( 0.000 0.424 0.000) 0.424 9.699 ( 0.000 -1.285 0.000) 1.285 9.699 ( 0.000 1.285 0.000) 1.285 9.713 ( 0.000 -2.893 0.000) 2.893 9.713 ( 0.000 2.893 0.000) 2.893 ======================= Grid point 37 (22/96) ======================= q-point: ( 0.17 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( -1.827 -3.742 0.000) 4.164 1.578 ( -1.827 3.742 0.000) 4.164 1.692 ( -1.329 -3.199 0.000) 3.464 1.692 ( -1.329 3.199 0.000) 3.464 1.722 ( 2.199 -6.015 0.000) 6.405 1.722 ( 2.199 6.015 0.000) 6.405 1.806 ( -2.843 -5.317 0.000) 6.030 1.806 ( -2.843 5.317 0.000) 6.030 2.190 ( 2.615 -2.526 0.000) 3.635 2.190 ( 2.615 2.526 0.000) 3.635 2.431 ( -3.023 -2.478 0.000) 3.909 2.431 ( -3.023 2.478 0.000) 3.909 2.490 ( 0.739 -2.214 0.000) 2.334 2.490 ( 0.739 2.214 0.000) 2.334 2.592 ( 3.898 -2.687 0.000) 4.734 2.592 ( 3.898 2.687 0.000) 4.734 2.837 ( 0.713 -1.547 0.000) 1.704 2.837 ( 0.713 1.547 0.000) 1.704 2.979 ( 0.125 -3.285 0.000) 3.287 2.979 ( 0.125 3.285 0.000) 3.287 3.217 ( -4.281 -4.071 0.000) 5.907 3.217 ( -4.281 4.071 0.000) 5.907 3.333 ( -3.853 -4.587 0.000) 5.991 3.333 ( -3.853 4.587 0.000) 5.991 6.693 ( 4.280 -1.677 0.000) 4.597 6.693 ( 4.280 1.677 0.000) 4.597 6.770 ( 3.080 -3.273 0.000) 4.494 6.770 ( 3.080 3.273 0.000) 4.494 9.188 ( -0.012 -0.453 0.000) 0.453 9.188 ( -0.012 0.453 0.000) 0.453 9.209 ( -0.337 -0.850 0.000) 0.914 9.209 ( -0.337 0.850 0.000) 0.914 9.708 ( 0.742 -1.267 0.000) 1.468 9.708 ( 0.742 1.267 0.000) 1.468 9.719 ( 0.534 -2.528 0.000) 2.584 9.719 ( 0.534 2.528 0.000) 2.584 ======================= Grid point 39 (23/96) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -0.057 -3.362 0.000) 3.363 1.556 ( -0.057 3.362 0.000) 3.363 1.642 ( -3.300 -1.102 0.000) 3.479 1.642 ( -3.300 1.102 0.000) 3.479 1.757 ( 1.042 -5.402 0.000) 5.502 1.757 ( 1.042 5.402 0.000) 5.502 1.766 ( -0.682 -5.828 0.000) 5.868 1.766 ( -0.682 5.828 0.000) 5.868 2.251 ( 3.060 -3.026 0.000) 4.304 2.251 ( 3.060 3.026 0.000) 4.304 2.369 ( -2.921 -2.283 0.000) 3.707 2.369 ( -2.921 2.283 0.000) 3.707 2.520 ( 2.263 -2.063 0.000) 3.063 2.520 ( 2.263 2.063 0.000) 3.063 2.636 ( -0.587 -1.659 0.000) 1.759 2.636 ( -0.587 1.659 0.000) 1.759 2.891 ( 5.081 -3.493 0.000) 6.166 2.891 ( 5.081 3.493 0.000) 6.166 2.986 ( 0.587 -4.534 0.000) 4.572 2.986 ( 0.587 4.534 0.000) 4.572 3.118 ( -4.440 -2.442 0.000) 5.068 3.118 ( -4.440 2.442 0.000) 5.068 3.221 ( -6.688 -4.143 0.000) 7.867 3.221 ( -6.688 4.143 0.000) 7.867 6.792 ( 4.542 -2.437 0.000) 5.154 6.792 ( 4.542 2.437 0.000) 5.154 6.836 ( 2.585 -3.262 0.000) 4.162 6.836 ( 2.585 3.262 0.000) 4.162 9.189 ( 0.089 -0.629 0.000) 0.635 9.189 ( 0.089 0.629 0.000) 0.635 9.200 ( -0.423 -1.106 0.000) 1.184 9.200 ( -0.423 1.106 0.000) 1.184 9.725 ( 0.798 -1.226 0.000) 1.463 9.725 ( 0.798 1.226 0.000) 1.463 9.731 ( 0.500 -1.799 0.000) 1.867 9.731 ( 0.500 1.799 0.000) 1.867 ======================= Grid point 41 (24/96) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -2.290 -2.629 0.000) 3.486 1.580 ( 2.290 -2.629 0.000) 3.486 1.580 ( -2.290 2.629 0.000) 3.486 1.580 ( 2.290 2.629 0.000) 3.486 1.765 ( -0.113 -5.199 0.000) 5.200 1.765 ( 0.113 -5.199 0.000) 5.200 1.765 ( -0.113 5.199 0.000) 5.200 1.765 ( 0.113 5.199 0.000) 5.200 2.311 ( -2.789 -2.535 0.000) 3.769 2.311 ( 2.789 -2.535 0.000) 3.769 2.311 ( -2.789 2.535 0.000) 3.769 2.311 ( 2.789 2.535 0.000) 3.769 2.583 ( -3.536 -2.350 0.000) 4.245 2.583 ( 3.536 -2.350 0.000) 4.245 2.583 ( -3.536 2.350 0.000) 4.245 2.583 ( 3.536 2.350 0.000) 4.245 2.993 ( -1.510 -4.792 0.000) 5.024 2.993 ( 1.510 -4.792 0.000) 5.024 2.993 ( -1.510 4.792 0.000) 5.024 2.993 ( 1.510 4.792 0.000) 5.024 3.087 ( -4.009 -3.388 0.000) 5.249 3.087 ( 4.009 -3.388 0.000) 5.249 3.087 ( -4.009 3.388 0.000) 5.249 3.087 ( 4.009 3.388 0.000) 5.249 6.854 ( -1.104 -3.007 0.000) 3.204 6.854 ( 1.104 -3.007 0.000) 3.204 6.854 ( -1.104 3.007 0.000) 3.204 6.854 ( 1.104 3.007 0.000) 3.204 9.193 ( -0.284 -0.935 0.000) 0.977 9.193 ( 0.284 -0.935 0.000) 0.977 9.193 ( -0.284 0.935 0.000) 0.977 9.193 ( 0.284 0.935 0.000) 0.977 9.735 ( -0.158 -1.320 0.000) 1.329 9.735 ( 0.158 -1.320 0.000) 1.329 9.735 ( -0.158 1.320 0.000) 1.329 9.735 ( 0.158 1.320 0.000) 1.329 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.382 ( 0.000 0.000 19.342) 19.342 0.447 ( 0.000 0.000 22.324) 22.324 0.544 ( 0.000 0.000 27.104) 27.104 1.507 ( 0.000 0.000 6.832) 6.832 1.659 ( 0.000 0.000 -7.215) 7.215 1.683 ( 0.000 0.000 -7.431) 7.431 1.902 ( 0.000 0.000 3.863) 3.863 1.916 ( 0.000 0.000 2.775) 2.775 1.922 ( 0.000 0.000 1.345) 1.345 2.008 ( 0.000 0.000 -2.075) 2.075 2.101 ( 0.000 0.000 -3.257) 3.257 2.172 ( 0.000 0.000 -2.765) 2.765 2.488 ( 0.000 0.000 -0.866) 0.866 2.511 ( 0.000 0.000 -0.139) 0.139 2.544 ( 0.000 0.000 -2.033) 2.033 2.692 ( 0.000 0.000 -2.916) 2.916 2.726 ( 0.000 0.000 -3.474) 3.474 2.790 ( 0.000 0.000 -2.496) 2.496 2.810 ( 0.000 0.000 4.875) 4.875 2.962 ( 0.000 0.000 1.352) 1.352 3.303 ( 0.000 0.000 7.280) 7.280 3.310 ( 0.000 0.000 3.254) 3.254 3.444 ( 0.000 0.000 2.457) 2.457 3.944 ( 0.000 0.000 -5.770) 5.770 6.480 ( 0.000 0.000 1.934) 1.934 6.570 ( 0.000 0.000 -0.078) 0.078 6.650 ( 0.000 0.000 -2.467) 2.467 7.033 ( 0.000 0.000 -6.122) 6.122 9.250 ( 0.000 0.000 2.954) 2.954 9.405 ( 0.000 0.000 0.516) 0.516 9.437 ( 0.000 0.000 1.240) 1.240 9.510 ( 0.000 0.000 -0.959) 0.959 9.519 ( 0.000 0.000 -1.470) 1.470 9.552 ( 0.000 0.000 -0.692) 0.692 9.559 ( 0.000 0.000 1.110) 1.110 9.644 ( 0.000 0.000 -0.131) 0.131 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 13.758 0.000 10.851) 17.522 0.622 ( 14.249 0.000 15.326) 20.927 0.862 ( 22.370 0.000 16.234) 27.639 1.461 ( -3.948 0.000 6.244) 7.387 1.601 ( -4.227 0.000 -6.483) 7.739 1.680 ( -1.533 0.000 -5.910) 6.105 1.804 ( -6.681 0.000 3.729) 7.651 1.819 ( -5.021 0.000 2.478) 5.599 1.946 ( -0.397 0.000 0.315) 0.507 2.052 ( 1.847 0.000 -2.121) 2.812 2.127 ( 0.956 0.000 -2.733) 2.896 2.141 ( -1.540 0.000 -1.794) 2.364 2.466 ( -0.934 0.000 -1.722) 1.959 2.539 ( 3.394 0.000 -2.728) 4.354 2.584 ( 3.284 0.000 -1.981) 3.835 2.678 ( 2.423 0.000 -0.014) 2.423 2.698 ( 0.504 0.000 -2.778) 2.823 2.816 ( 0.734 0.000 4.662) 4.719 2.957 ( -0.525 0.000 1.284) 1.387 3.008 ( 2.850 0.000 6.177) 6.803 3.159 ( -3.196 0.000 -1.776) 3.656 3.325 ( -1.747 0.000 1.792) 2.503 3.426 ( -0.616 0.000 1.837) 1.938 3.950 ( -0.137 0.000 -6.077) 6.078 6.491 ( 1.069 0.000 2.182) 2.430 6.594 ( 0.165 0.000 -1.977) 1.983 6.784 ( 8.803 0.000 -4.877) 10.063 7.051 ( 1.713 0.000 -5.684) 5.936 9.263 ( 1.220 0.000 2.910) 3.155 9.407 ( 0.159 0.000 0.544) 0.566 9.434 ( -0.260 0.000 1.138) 1.167 9.458 ( -4.491 0.000 3.568) 5.736 9.514 ( 0.355 0.000 -0.918) 0.984 9.550 ( -0.203 0.000 -0.717) 0.745 9.556 ( 2.750 0.000 -0.986) 2.921 9.670 ( 1.649 0.000 -0.520) 1.729 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 15.263 0.000 4.988) 16.058 0.948 ( 16.271 0.000 8.785) 18.492 1.272 ( 5.455 0.000 5.233) 7.559 1.393 ( 7.711 0.000 6.065) 9.810 1.538 ( -1.082 0.000 -3.919) 4.066 1.539 ( -11.144 0.000 1.928) 11.310 1.666 ( -6.331 0.000 1.795) 6.580 1.799 ( 2.130 0.000 -2.910) 3.606 1.915 ( -2.332 0.000 -1.272) 2.656 1.976 ( -8.403 0.000 -1.680) 8.570 2.143 ( 1.865 0.000 -0.614) 1.963 2.163 ( 1.048 0.000 -0.883) 1.371 2.467 ( 1.417 0.000 -1.200) 1.857 2.593 ( -0.226 0.000 -3.645) 3.652 2.651 ( 2.783 0.000 -1.690) 3.256 2.705 ( 0.016 0.000 -2.129) 2.129 2.780 ( 7.366 0.000 1.889) 7.605 2.845 ( 2.110 0.000 3.450) 4.044 2.937 ( -1.473 0.000 1.293) 1.960 2.978 ( -0.338 0.000 8.224) 8.231 3.088 ( -5.502 0.000 -0.843) 5.566 3.213 ( -8.097 0.000 1.232) 8.190 3.554 ( 10.448 0.000 -5.360) 11.743 3.907 ( -4.468 0.000 -6.986) 8.293 6.524 ( 2.039 0.000 2.415) 3.161 6.589 ( -0.628 0.000 0.504) 0.806 6.945 ( 6.782 0.000 -5.059) 8.461 7.081 ( 0.521 0.000 -5.770) 5.794 9.297 ( 1.920 0.000 2.806) 3.401 9.388 ( -2.662 0.000 2.970) 3.988 9.412 ( 0.295 0.000 0.624) 0.691 9.427 ( -0.386 0.000 0.936) 1.012 9.523 ( 0.533 0.000 -0.860) 1.012 9.544 ( -0.392 0.000 -0.771) 0.864 9.626 ( 3.501 0.000 -1.740) 3.910 9.696 ( 0.560 0.000 -1.493) 1.594 ======================= Grid point 80 (28/96) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( -11.671 0.000 3.777) 12.267 1.116 ( 11.671 0.000 3.777) 12.267 1.269 ( -14.577 0.000 5.130) 15.453 1.269 ( 14.577 0.000 5.130) 15.453 1.554 ( -3.407 0.000 -1.752) 3.831 1.554 ( 3.407 0.000 -1.752) 3.831 1.736 ( -14.713 0.000 2.403) 14.908 1.736 ( 14.713 0.000 2.403) 14.908 1.857 ( -3.065 0.000 -2.665) 4.062 1.857 ( 3.065 0.000 -2.665) 4.062 2.169 ( -0.530 0.000 -0.467) 0.707 2.169 ( 0.530 0.000 -0.467) 0.707 2.530 ( -4.269 0.000 -0.906) 4.364 2.530 ( 4.269 0.000 -0.906) 4.364 2.693 ( -1.287 0.000 -1.507) 1.981 2.693 ( 1.287 0.000 -1.507) 1.981 2.895 ( -2.448 0.000 1.894) 3.095 2.895 ( 2.448 0.000 1.894) 3.095 2.950 ( -7.907 0.000 1.020) 7.973 2.950 ( 7.907 0.000 1.020) 7.973 3.047 ( -6.625 0.000 2.691) 7.151 3.047 ( 6.625 0.000 2.691) 7.151 3.765 ( -9.055 0.000 -7.209) 11.574 3.765 ( 9.055 0.000 -7.209) 11.574 6.565 ( -1.682 0.000 1.979) 2.597 6.565 ( 1.682 0.000 1.979) 2.597 7.053 ( -3.380 0.000 -5.503) 6.458 7.053 ( 3.380 0.000 -5.503) 6.458 9.339 ( -2.177 0.000 2.751) 3.509 9.339 ( 2.177 0.000 2.751) 3.509 9.419 ( -0.382 0.000 0.755) 0.846 9.419 ( 0.382 0.000 0.755) 0.846 9.534 ( -0.524 0.000 -0.819) 0.973 9.534 ( 0.524 0.000 -0.819) 0.973 9.684 ( -1.829 0.000 -1.982) 2.697 9.684 ( 1.829 0.000 -1.982) 2.697 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 0.000 12.977 9.028) 15.808 0.568 ( 0.000 14.934 12.250) 19.315 0.943 ( 0.000 24.362 19.690) 31.324 1.510 ( 0.000 0.408 5.638) 5.653 1.662 ( 0.000 0.643 -5.617) 5.654 1.700 ( 0.000 1.019 -9.315) 9.370 1.883 ( 0.000 -1.492 4.284) 4.536 1.921 ( 0.000 1.724 2.349) 2.914 1.955 ( 0.000 3.039 1.126) 3.241 2.045 ( 0.000 0.675 -1.386) 1.542 2.082 ( 0.000 -0.216 -1.404) 1.420 2.153 ( 0.000 -1.087 -2.487) 2.714 2.479 ( 0.000 -1.225 -1.425) 1.879 2.493 ( 0.000 0.541 -1.281) 1.391 2.548 ( 0.000 0.030 -1.478) 1.478 2.650 ( 0.000 -4.376 -1.664) 4.682 2.758 ( 0.000 2.742 -1.285) 3.028 2.795 ( 0.000 0.537 -2.111) 2.178 2.857 ( 0.000 4.399 3.468) 5.602 2.892 ( 0.000 -2.142 3.769) 4.335 3.294 ( 0.000 -1.670 3.175) 3.588 3.419 ( 0.000 -2.222 2.266) 3.174 3.451 ( 0.000 6.117 -0.319) 6.126 3.906 ( 0.000 -3.672 -5.461) 6.581 6.497 ( 0.000 1.495 1.622) 2.206 6.576 ( 0.000 0.679 0.455) 0.818 6.652 ( 0.000 0.203 -2.380) 2.389 6.999 ( 0.000 -2.674 -4.681) 5.391 9.244 ( 0.000 -0.546 2.331) 2.395 9.396 ( 0.000 -1.351 -0.366) 1.400 9.444 ( 0.000 -3.495 2.175) 4.117 9.445 ( 0.000 0.472 0.591) 0.757 9.519 ( 0.000 0.396 -0.092) 0.406 9.540 ( 0.000 2.680 -0.648) 2.757 9.610 ( 0.000 -2.797 0.685) 2.880 9.686 ( 0.000 4.116 -2.937) 5.057 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.17 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 13.019 9.079 6.534) 17.164 0.699 ( 11.354 10.583 9.538) 18.218 1.117 ( 14.820 19.338 14.337) 28.269 1.472 ( -3.470 1.083 5.425) 6.530 1.606 ( -3.877 0.550 -5.682) 6.901 1.704 ( -1.349 1.953 -6.624) 7.037 1.797 ( -6.073 -0.649 3.483) 7.031 1.849 ( -5.326 2.446 1.516) 6.054 1.965 ( 0.642 1.952 0.280) 2.073 2.064 ( 0.498 0.197 -1.631) 1.717 2.110 ( 1.223 -0.678 -1.501) 2.052 2.130 ( -1.438 -0.424 -1.726) 2.286 2.466 ( -1.267 0.136 -1.412) 1.902 2.530 ( 4.152 -0.659 -2.886) 5.099 2.591 ( 3.243 0.469 -1.081) 3.451 2.639 ( 2.451 -2.158 -1.168) 3.468 2.735 ( -0.259 1.257 0.093) 1.286 2.865 ( 0.839 2.629 3.363) 4.350 2.872 ( -0.634 -1.410 4.509) 4.766 3.026 ( 10.433 -0.935 -3.057) 10.912 3.194 ( -7.764 1.262 0.886) 7.916 3.332 ( -4.891 0.023 1.760) 5.198 3.433 ( -1.562 0.923 2.147) 2.811 3.904 ( -0.786 -4.412 -5.705) 7.255 6.512 ( 1.425 1.953 1.926) 3.090 6.589 ( 0.743 -0.011 -0.499) 0.895 6.769 ( 8.443 -0.997 -3.489) 9.190 7.023 ( 2.024 -2.416 -4.803) 5.745 9.255 ( 1.061 -0.708 2.287) 2.619 9.397 ( -0.286 -1.697 -0.038) 1.721 9.416 ( -1.699 -2.074 1.980) 3.333 9.443 ( -0.255 0.539 0.599) 0.845 9.544 ( 0.405 2.644 -0.602) 2.741 9.548 ( 2.535 -0.128 -0.220) 2.548 9.620 ( -0.728 1.385 -0.723) 1.724 9.648 ( -0.374 0.800 0.071) 0.886 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.33 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 13.769 6.296 3.647) 15.573 0.977 ( 14.667 4.232 6.937) 16.768 1.346 ( -5.214 4.409 3.836) 7.832 1.475 ( 13.312 8.826 4.922) 16.713 1.550 ( -0.979 1.299 -2.310) 2.825 1.565 ( -9.742 2.488 2.232) 10.299 1.668 ( -5.666 0.343 1.858) 5.973 1.826 ( 2.106 2.166 -4.529) 5.444 1.948 ( -2.245 3.121 -1.341) 4.072 1.998 ( -6.783 2.142 -1.597) 7.290 2.120 ( 1.388 -2.146 -0.451) 2.595 2.145 ( 0.863 -1.212 -0.254) 1.509 2.467 ( 1.532 0.145 -0.777) 1.723 2.582 ( -0.026 -0.695 -2.705) 2.793 2.677 ( 3.933 1.904 -2.010) 4.809 2.715 ( 1.212 -0.735 -1.980) 2.435 2.748 ( 3.890 -1.872 2.675) 5.078 2.865 ( 1.534 -0.447 5.924) 6.136 2.875 ( -0.553 0.675 2.505) 2.653 3.061 ( -2.406 3.844 0.739) 4.594 3.116 ( -2.778 2.209 -0.755) 3.629 3.207 ( -7.277 -0.559 1.057) 7.374 3.506 ( 8.741 -4.410 -3.694) 10.464 3.849 ( -4.904 -5.525 -6.349) 9.741 6.551 ( 2.138 2.485 2.236) 3.968 6.600 ( 0.159 1.167 0.905) 1.486 6.931 ( 6.795 -1.256 -4.315) 8.147 7.058 ( 0.763 -2.052 -4.938) 5.402 9.284 ( 1.666 -1.106 2.147) 2.934 9.362 ( -2.115 -2.152 1.816) 3.522 9.413 ( 0.446 -0.327 0.358) 0.659 9.435 ( -0.495 0.431 0.533) 0.845 9.555 ( 0.635 2.806 -0.458) 2.913 9.589 ( -1.198 3.613 -0.208) 3.812 9.611 ( 3.074 -0.919 -0.965) 3.350 9.668 ( 0.751 -2.275 -0.760) 2.514 ======================= Grid point 87 (32/96) ======================= q-point: (-0.50 0.10 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -8.698 3.494 3.481) 9.999 1.152 ( 8.698 3.494 3.481) 9.999 1.300 ( -12.378 2.897 4.006) 13.329 1.300 ( 12.378 2.897 4.006) 13.329 1.564 ( -3.122 0.978 -1.286) 3.516 1.564 ( 3.122 0.978 -1.286) 3.516 1.792 ( -11.912 5.335 1.941) 13.196 1.792 ( 11.912 5.335 1.941) 13.196 1.892 ( -2.881 2.965 -3.317) 5.300 1.892 ( 2.881 2.965 -3.317) 5.300 2.146 ( -0.772 -1.921 -0.069) 2.072 2.146 ( 0.772 -1.921 -0.069) 2.072 2.529 ( -3.965 0.022 -0.764) 4.038 2.529 ( 3.965 0.022 -0.764) 4.038 2.716 ( -0.782 1.164 -0.452) 1.473 2.716 ( 0.782 1.164 -0.452) 1.473 2.827 ( -3.354 -2.778 1.592) 4.636 2.827 ( 3.354 -2.778 1.592) 4.636 2.989 ( -8.341 1.041 2.024) 8.646 2.989 ( 8.341 1.041 2.024) 8.646 3.083 ( -3.849 3.146 0.396) 4.987 3.083 ( 3.849 3.146 0.396) 4.987 3.702 ( -8.978 -5.879 -6.320) 12.454 3.702 ( 8.978 -5.879 -6.320) 12.454 6.589 ( -1.273 2.241 1.973) 3.246 6.589 ( 1.273 2.241 1.973) 3.246 7.036 ( -3.129 -1.566 -4.757) 5.905 7.036 ( 3.129 -1.566 -4.757) 5.905 9.321 ( -1.873 -1.606 1.988) 3.168 9.321 ( 1.873 -1.606 1.988) 3.168 9.423 ( -0.555 0.099 0.421) 0.704 9.423 ( 0.555 0.099 0.421) 0.704 9.569 ( -0.789 3.101 -0.294) 3.214 9.569 ( 0.789 3.101 -0.294) 3.214 9.661 ( -1.495 -1.783 -1.230) 2.632 9.661 ( 1.495 -1.783 -1.230) 2.632 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.000 19.444 -2.952) 19.667 0.902 ( 0.000 16.841 6.180) 17.939 1.439 ( 0.000 21.359 14.020) 25.549 1.533 ( 0.000 3.977 2.667) 4.788 1.686 ( 0.000 1.591 -3.309) 3.672 1.704 ( 0.000 -0.503 -10.763) 10.775 1.848 ( 0.000 -1.824 3.430) 3.884 1.954 ( 0.000 -1.402 1.967) 2.415 2.037 ( 0.000 4.736 0.484) 4.761 2.038 ( 0.000 -2.877 -1.435) 3.215 2.072 ( 0.000 4.447 -0.983) 4.554 2.190 ( 0.000 3.407 0.069) 3.408 2.466 ( 0.000 -0.359 -2.571) 2.596 2.507 ( 0.000 0.733 -1.788) 1.932 2.540 ( 0.000 -0.463 -1.020) 1.121 2.561 ( 0.000 -3.881 0.103) 3.882 2.794 ( 0.000 0.425 1.612) 1.667 2.809 ( 0.000 0.709 -0.934) 1.173 2.877 ( 0.000 0.524 -1.036) 1.161 2.963 ( 0.000 4.850 -0.181) 4.853 3.245 ( 0.000 -2.626 3.379) 4.280 3.369 ( 0.000 -2.281 2.359) 3.281 3.517 ( 0.000 0.965 0.772) 1.236 3.798 ( 0.000 -6.751 -4.590) 8.163 6.532 ( 0.000 1.643 0.201) 1.656 6.603 ( 0.000 2.120 2.367) 3.177 6.656 ( 0.000 0.127 -2.200) 2.204 6.938 ( 0.000 -3.106 -2.534) 4.009 9.229 ( 0.000 -0.881 1.198) 1.487 9.342 ( 0.000 -3.626 -1.267) 3.841 9.379 ( 0.000 -3.295 0.662) 3.360 9.419 ( 0.000 -4.051 -1.380) 4.280 9.527 ( 0.000 0.528 0.854) 1.004 9.598 ( 0.000 2.755 4.116) 4.952 9.603 ( 0.000 3.037 -0.637) 3.103 9.750 ( 0.000 2.760 -0.484) 2.802 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.17 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 6.220 15.410 0.105) 16.619 0.978 ( 6.532 15.212 4.203) 17.081 1.499 ( -0.549 2.851 5.332) 6.071 1.545 ( 6.323 19.454 6.862) 21.576 1.628 ( -2.948 2.073 -2.884) 4.616 1.742 ( 0.235 1.085 -7.205) 7.290 1.777 ( -5.045 -0.827 2.969) 5.912 1.876 ( -6.369 -0.737 -0.579) 6.437 2.014 ( 2.227 -0.166 1.405) 2.638 2.070 ( -0.454 4.197 -2.014) 4.677 2.103 ( 0.538 0.700 -1.466) 1.712 2.169 ( -1.702 3.201 0.707) 3.694 2.475 ( -1.185 0.612 -1.420) 1.948 2.515 ( 3.606 -0.669 -2.440) 4.404 2.575 ( 3.545 -2.787 -1.242) 4.677 2.614 ( 3.957 0.409 0.665) 4.033 2.738 ( -1.451 -0.355 2.583) 2.984 2.856 ( -1.438 0.773 0.214) 1.647 2.944 ( 4.574 0.552 -0.538) 4.639 3.011 ( 6.517 1.752 -2.021) 7.045 3.190 ( -4.802 -1.151 0.843) 5.009 3.314 ( -4.942 -1.418 1.987) 5.512 3.451 ( -4.953 0.227 2.165) 5.410 3.778 ( -2.241 -7.652 -4.538) 9.174 6.559 ( 2.366 2.222 0.555) 3.293 6.609 ( 1.230 2.186 1.800) 3.088 6.751 ( 7.233 -0.725 -2.178) 7.589 6.965 ( 2.265 -3.019 -2.677) 4.627 9.237 ( 0.692 -1.091 1.157) 1.735 9.340 ( -0.928 -3.448 -0.663) 3.632 9.364 ( -0.151 -3.500 0.267) 3.514 9.424 ( 0.075 -3.202 -1.192) 3.417 9.553 ( 2.209 0.379 0.745) 2.362 9.604 ( 0.600 2.668 0.581) 2.796 9.614 ( 1.026 2.512 2.198) 3.492 9.723 ( -2.135 3.720 0.276) 4.298 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 10.418 8.972 1.758) 13.861 1.140 ( 8.554 10.578 3.476) 14.041 1.428 ( -4.940 4.113 2.161) 6.782 1.576 ( -0.905 2.063 -2.945) 3.707 1.603 ( -10.710 2.092 1.119) 10.969 1.663 ( -3.782 1.034 2.519) 4.661 1.761 ( 9.136 13.173 4.438) 16.634 1.862 ( 3.049 1.214 -6.499) 7.281 2.023 ( -3.601 1.310 -3.415) 5.133 2.059 ( -0.908 2.887 -0.276) 3.039 2.078 ( -0.283 1.595 0.125) 1.624 2.143 ( -0.658 1.533 1.231) 2.073 2.478 ( 1.579 1.009 0.064) 1.875 2.570 ( 0.875 -0.393 -1.901) 2.129 2.651 ( 2.844 -4.210 0.086) 5.081 2.700 ( 0.908 -0.313 1.518) 1.796 2.743 ( 4.111 1.367 0.133) 4.335 2.847 ( 2.666 -0.014 3.088) 4.080 2.955 ( -3.244 4.713 1.886) 6.024 3.107 ( -0.732 0.623 -4.167) 4.276 3.145 ( -0.361 -0.015 -1.199) 1.252 3.191 ( -4.749 -0.991 0.857) 4.926 3.399 ( 2.561 -5.360 0.183) 5.943 3.695 ( -5.915 -9.086 -4.559) 11.761 6.614 ( 2.604 3.291 1.363) 4.412 6.641 ( 1.374 2.983 1.975) 3.832 6.901 ( 6.451 -1.571 -2.785) 7.200 7.007 ( 1.256 -2.666 -2.909) 4.141 9.256 ( 1.090 -1.634 1.032) 2.219 9.309 ( -1.555 -2.924 0.563) 3.360 9.377 ( 0.998 -3.325 -0.581) 3.520 9.417 ( -0.693 -2.785 -0.906) 3.010 9.603 ( 2.344 0.412 0.717) 2.486 9.621 ( 0.978 3.114 -0.108) 3.266 9.636 ( 0.821 1.370 1.659) 2.303 9.681 ( -1.721 4.086 0.874) 4.519 ======================= Grid point 94 (36/96) ======================= q-point: (-0.50 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -4.705 5.861 2.485) 7.916 1.251 ( 4.705 5.861 2.485) 7.916 1.383 ( -7.552 5.118 1.944) 9.327 1.383 ( 7.552 5.118 1.944) 9.327 1.591 ( -2.385 1.587 -0.152) 2.869 1.591 ( 2.385 1.587 -0.152) 2.869 1.924 ( -2.462 4.137 -3.837) 6.156 1.924 ( 2.462 4.137 -3.837) 6.156 1.962 ( -3.387 5.557 -0.654) 6.541 1.962 ( 3.387 5.557 -0.654) 6.541 2.120 ( -1.884 0.387 1.213) 2.274 2.120 ( 1.884 0.387 1.213) 2.274 2.535 ( -3.407 0.624 -0.129) 3.466 2.535 ( 3.407 0.624 -0.129) 3.466 2.687 ( -1.380 -3.019 2.022) 3.887 2.687 ( 1.380 -3.019 2.022) 3.887 2.846 ( -5.676 3.334 -0.785) 6.629 2.846 ( 5.676 3.334 -0.785) 6.629 2.994 ( -8.972 -0.291 2.477) 9.312 2.994 ( 8.972 -0.291 2.477) 9.312 3.139 ( -2.741 1.738 -1.838) 3.730 3.139 ( 2.741 1.738 -1.838) 3.730 3.541 ( -8.499 -9.379 -3.911) 13.247 3.541 ( 8.499 -9.379 -3.911) 13.247 6.650 ( -0.679 3.604 1.918) 4.139 6.650 ( 0.679 3.604 1.918) 4.139 6.997 ( -2.573 -2.099 -2.987) 4.466 6.997 ( 2.573 -2.099 -2.987) 4.466 9.280 ( -1.277 -2.301 0.865) 2.770 9.280 ( 1.277 -2.301 0.865) 2.770 9.399 ( -1.035 -2.958 -0.706) 3.213 9.399 ( 1.035 -2.958 -0.706) 3.213 9.635 ( -0.533 1.315 0.673) 1.570 9.635 ( 0.533 1.315 0.673) 1.570 9.651 ( -1.276 3.028 0.683) 3.356 9.651 ( 1.276 3.028 0.683) 3.356 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 16.841 -5.210) 17.629 1.230 ( 0.000 14.904 2.580) 15.126 1.545 ( 0.000 1.930 3.503) 4.000 1.687 ( 0.000 -1.108 -8.035) 8.111 1.711 ( 0.000 1.366 -1.724) 2.200 1.811 ( 0.000 -1.360 1.706) 2.182 1.896 ( 0.000 -3.727 0.137) 3.730 1.927 ( 0.000 19.843 6.010) 20.734 1.948 ( 0.000 -4.116 0.193) 4.120 2.134 ( 0.000 4.551 0.299) 4.561 2.217 ( 0.000 2.852 -1.069) 3.046 2.245 ( 0.000 5.570 -1.258) 5.710 2.452 ( 0.000 -0.876 -0.202) 0.899 2.510 ( 0.000 -1.018 -0.556) 1.160 2.519 ( 0.000 0.522 -1.863) 1.934 2.547 ( 0.000 1.205 -0.332) 1.250 2.778 ( 0.000 -1.543 -0.486) 1.618 2.820 ( 0.000 0.254 0.043) 0.257 2.904 ( 0.000 1.690 -1.291) 2.127 3.003 ( 0.000 -1.440 -5.314) 5.506 3.225 ( 0.000 1.279 5.239) 5.393 3.335 ( 0.000 -0.958 2.929) 3.081 3.500 ( 0.000 -2.495 1.323) 2.824 3.643 ( 0.000 -8.044 -3.038) 8.598 6.561 ( 0.000 1.284 -1.005) 1.631 6.655 ( 0.000 -0.348 -2.064) 2.093 6.660 ( 0.000 3.216 3.925) 5.074 6.878 ( 0.000 -2.631 0.023) 2.631 9.208 ( 0.000 -1.176 0.155) 1.186 9.266 ( 0.000 -3.456 -0.930) 3.579 9.308 ( 0.000 -3.532 -0.194) 3.538 9.309 ( 0.000 -5.591 -1.572) 5.807 9.557 ( 0.000 2.050 0.352) 2.080 9.650 ( 0.000 1.423 -1.584) 2.129 9.679 ( 0.000 4.462 5.740) 7.270 9.804 ( 0.000 2.313 2.514) 3.416 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.17 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 1.306 14.411 -1.764) 14.577 1.285 ( 3.780 14.359 0.813) 14.871 1.543 ( -0.456 2.369 2.019) 3.146 1.653 ( -2.108 1.216 -3.231) 4.045 1.718 ( -1.367 -1.780 -0.432) 2.286 1.785 ( -2.742 1.105 -2.205) 3.688 1.823 ( -3.859 -2.807 -1.347) 4.958 1.954 ( 1.734 2.383 1.516) 3.314 1.975 ( 2.533 10.985 3.157) 11.707 2.148 ( 0.269 3.132 -0.028) 3.143 2.196 ( -1.257 4.610 -0.739) 4.835 2.242 ( -0.609 5.349 -0.377) 5.396 2.480 ( 1.475 -0.678 -0.699) 1.768 2.511 ( 2.265 -0.370 -1.983) 3.033 2.522 ( 0.876 -0.477 -0.889) 1.336 2.628 ( 5.858 0.602 1.711) 6.132 2.734 ( -2.391 0.058 -0.118) 2.395 2.866 ( -0.553 -0.711 -1.857) 2.064 2.915 ( 4.818 -0.927 -0.524) 4.935 3.041 ( 3.017 -1.076 -4.145) 5.238 3.187 ( -3.591 1.661 3.291) 5.146 3.290 ( -4.249 -0.733 2.463) 4.966 3.429 ( -6.077 -2.459 1.965) 6.843 3.608 ( -3.442 -8.525 -2.748) 9.595 6.599 ( 3.417 1.893 -0.474) 3.935 6.667 ( 2.011 2.825 2.053) 4.030 6.740 ( 5.939 -0.259 -0.417) 5.959 6.907 ( 2.456 -2.544 -0.202) 3.542 9.211 ( 0.316 -1.348 0.142) 1.392 9.267 ( -0.377 -3.393 -0.986) 3.554 9.283 ( -0.468 -4.090 -0.175) 4.121 9.330 ( 0.559 -4.995 -1.391) 5.215 9.579 ( 2.034 1.987 0.579) 2.902 9.658 ( 0.811 1.832 -1.061) 2.267 9.684 ( 0.380 4.047 5.013) 6.454 9.790 ( -1.236 2.731 2.548) 3.934 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.33 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 5.067 10.044 0.193) 11.252 1.366 ( 3.696 10.852 1.325) 11.541 1.515 ( -2.275 4.238 -0.150) 4.812 1.618 ( -1.103 1.714 -0.021) 2.039 1.635 ( -8.081 1.188 0.627) 8.192 1.667 ( -2.669 0.068 1.584) 3.104 1.851 ( 3.028 -0.590 -6.680) 7.358 1.956 ( -1.317 -4.573 -2.225) 5.253 2.048 ( 3.721 11.221 1.949) 11.982 2.139 ( -0.545 4.245 -0.198) 4.285 2.182 ( -0.363 5.839 -0.505) 5.872 2.215 ( -1.722 5.430 -0.043) 5.696 2.508 ( 1.788 1.765 0.145) 2.517 2.562 ( 2.085 -3.064 0.685) 3.769 2.572 ( 2.652 -0.411 -0.790) 2.797 2.679 ( -2.371 -1.631 0.361) 2.901 2.780 ( 7.718 1.959 0.608) 7.986 2.856 ( 1.555 0.709 0.763) 1.872 3.023 ( 1.115 0.418 -0.503) 1.293 3.095 ( -1.525 -0.412 -2.442) 2.909 3.115 ( 2.339 -2.460 -2.539) 4.239 3.171 ( -6.267 -0.670 1.794) 6.553 3.306 ( -4.114 -3.794 2.430) 6.101 3.501 ( -6.775 -9.288 -2.176) 11.700 6.678 ( 3.636 3.068 0.694) 4.808 6.714 ( 1.978 3.766 2.348) 4.859 6.870 ( 5.832 -1.452 -1.144) 6.118 6.956 ( 1.669 -2.297 -0.685) 2.921 9.220 ( 0.497 -1.782 0.118) 1.854 9.248 ( -0.958 -2.874 -0.153) 3.033 9.293 ( 0.918 -4.334 -0.699) 4.485 9.330 ( -0.476 -4.953 -1.342) 5.153 9.630 ( 2.518 2.031 1.234) 3.463 9.680 ( 0.906 2.894 1.345) 3.317 9.691 ( 0.562 2.871 2.243) 3.686 9.758 ( -1.699 3.163 2.189) 4.205 ======================= Grid point 101 (40/96) ======================= q-point: (-0.50 0.30 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -4.553 6.267 1.111) 7.826 1.378 ( 4.553 6.267 1.111) 7.826 1.501 ( -3.443 6.056 0.277) 6.972 1.501 ( 3.443 6.056 0.277) 6.972 1.624 ( -1.358 1.512 1.014) 2.271 1.624 ( 1.358 1.512 1.014) 2.271 1.912 ( -2.702 -2.731 -4.580) 5.978 1.912 ( 2.702 -2.731 -4.580) 5.978 2.112 ( -2.392 6.274 -0.849) 6.768 2.112 ( 2.392 6.274 -0.849) 6.768 2.186 ( -0.891 5.779 0.466) 5.866 2.186 ( 0.891 5.779 0.466) 5.866 2.555 ( -2.204 1.091 1.216) 2.744 2.555 ( 2.204 1.091 1.216) 2.744 2.628 ( -2.614 -2.497 -0.132) 3.617 2.628 ( 2.614 -2.497 -0.132) 3.617 2.910 ( -6.140 2.266 0.753) 6.588 2.910 ( 6.140 2.266 0.753) 6.588 2.992 ( -8.481 0.572 1.165) 8.580 2.992 ( 8.481 0.572 1.165) 8.580 3.143 ( -2.493 -1.488 -2.565) 3.874 3.143 ( 2.493 -1.488 -2.565) 3.874 3.347 ( -7.165 -8.911 -0.729) 11.457 3.347 ( 7.165 -8.911 -0.729) 11.457 6.728 ( -0.883 3.852 1.778) 4.334 6.728 ( 0.883 3.852 1.778) 4.334 6.955 ( -2.099 -1.960 -1.096) 3.074 6.955 ( 2.099 -1.960 -1.096) 3.074 9.232 ( -0.650 -2.309 0.078) 2.400 9.232 ( 0.650 -2.309 0.078) 2.400 9.314 ( -0.990 -4.688 -1.020) 4.899 9.314 ( 0.990 -4.688 -1.020) 4.899 9.672 ( -1.370 2.531 2.330) 3.703 9.672 ( 1.370 2.531 2.330) 3.703 9.722 ( -1.813 2.982 1.128) 3.667 9.722 ( 1.813 2.982 1.128) 3.667 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.482 ( 0.000 10.179 -4.114) 10.979 1.497 ( 0.000 11.002 -0.069) 11.002 1.602 ( 0.000 4.208 2.028) 4.672 1.657 ( 0.000 -1.937 -2.640) 3.274 1.740 ( 0.000 1.910 -0.898) 2.111 1.772 ( 0.000 -2.665 -0.339) 2.686 1.803 ( 0.000 -4.784 -0.184) 4.788 1.888 ( 0.000 -2.586 -1.518) 2.999 2.146 ( 0.000 1.535 -1.128) 1.905 2.190 ( 0.000 -2.479 0.506) 2.530 2.323 ( 0.000 13.274 3.458) 13.718 2.378 ( 0.000 4.714 -4.778) 6.712 2.451 ( 0.000 0.553 1.507) 1.606 2.506 ( 0.000 0.716 -0.581) 0.922 2.528 ( 0.000 0.122 -0.902) 0.910 2.579 ( 0.000 1.182 1.273) 1.737 2.750 ( 0.000 -0.637 -4.922) 4.963 2.812 ( 0.000 -1.266 -1.714) 2.131 2.935 ( 0.000 1.121 -0.488) 1.222 2.950 ( 0.000 -2.142 -5.372) 5.783 3.271 ( 0.000 2.664 4.766) 5.460 3.333 ( 0.000 0.841 3.131) 3.242 3.424 ( 0.000 -4.567 2.680) 5.295 3.488 ( 0.000 -6.794 -1.187) 6.896 6.587 ( 0.000 1.386 -1.450) 2.006 6.641 ( 0.000 -0.987 -1.956) 2.191 6.725 ( 0.000 3.065 4.194) 5.194 6.829 ( 0.000 -2.243 2.199) 3.141 9.184 ( 0.000 -0.995 -0.754) 1.248 9.209 ( 0.000 -2.418 -0.527) 2.475 9.220 ( 0.000 -2.449 -1.492) 2.867 9.242 ( 0.000 -2.688 -0.406) 2.718 9.601 ( 0.000 2.153 -0.779) 2.290 9.660 ( 0.000 -0.329 -2.179) 2.203 9.765 ( 0.000 3.711 6.593) 7.566 9.835 ( 0.000 0.575 5.043) 5.075 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.17 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -1.127 9.677 -1.482) 9.854 1.543 ( 1.792 10.356 -0.817) 10.541 1.600 ( -0.091 3.053 -0.441) 3.087 1.644 ( -0.884 -1.246 0.129) 1.533 1.720 ( -1.775 1.772 -0.512) 2.560 1.750 ( -4.019 -3.050 -0.063) 5.045 1.793 ( 1.306 -1.622 -2.133) 2.981 1.877 ( -0.750 -4.120 -1.547) 4.464 2.145 ( 0.378 1.733 -0.343) 1.807 2.223 ( 2.257 -0.923 -0.195) 2.447 2.300 ( -1.652 8.839 0.500) 9.006 2.380 ( -0.970 6.306 -1.583) 6.573 2.457 ( 1.086 -0.046 0.124) 1.094 2.514 ( 0.867 0.566 -0.580) 1.187 2.547 ( 2.414 1.902 -0.482) 3.111 2.632 ( 3.438 -0.144 2.011) 3.986 2.743 ( 0.216 0.868 -4.508) 4.596 2.826 ( 1.091 -2.472 -3.012) 4.046 2.924 ( 0.697 1.065 -0.391) 1.332 2.994 ( 2.701 -2.485 -3.166) 4.847 3.233 ( -3.690 2.275 3.918) 5.843 3.289 ( -4.155 0.691 2.280) 4.789 3.359 ( -5.752 -3.974 3.028) 7.619 3.447 ( -3.838 -6.870 -0.949) 7.927 6.637 ( 4.373 1.807 -0.879) 4.813 6.693 ( 4.455 -0.416 -1.323) 4.666 6.761 ( 3.202 2.372 3.523) 5.319 6.860 ( 2.565 -2.218 1.857) 3.866 9.185 ( 0.086 -1.056 -0.692) 1.265 9.210 ( -0.118 -2.788 -0.852) 2.918 9.213 ( -0.234 -1.670 -0.589) 1.786 9.244 ( 0.038 -3.196 -0.781) 3.291 9.623 ( 1.994 2.108 -0.321) 2.919 9.676 ( 1.429 -0.039 -1.633) 2.170 9.764 ( -0.157 3.498 6.044) 6.986 9.827 ( -0.797 0.770 4.681) 4.811 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 1.269 7.528 -0.178) 7.636 1.549 ( -1.280 5.720 -0.357) 5.872 1.599 ( -0.324 4.037 -1.861) 4.457 1.619 ( -1.892 -1.038 1.027) 2.390 1.667 ( -1.895 2.401 -0.357) 3.079 1.691 ( -1.206 2.193 1.821) 3.095 1.825 ( 1.393 -2.194 -3.091) 4.038 1.860 ( -0.845 -4.735 -1.705) 5.104 2.168 ( 1.835 3.311 -0.799) 3.869 2.252 ( -0.666 3.636 -1.344) 3.933 2.273 ( 0.220 3.577 -0.633) 3.640 2.340 ( -2.329 4.518 -0.652) 5.125 2.501 ( 2.773 -0.861 -0.149) 2.907 2.539 ( 1.918 0.285 -0.744) 2.077 2.600 ( 1.025 2.249 0.906) 2.632 2.643 ( -1.887 -1.348 -1.187) 2.605 2.822 ( 6.918 2.056 -0.001) 7.217 2.863 ( 3.000 -0.361 -2.663) 4.028 2.983 ( 4.733 -1.816 0.077) 5.070 3.052 ( 2.841 -3.424 -1.460) 4.683 3.122 ( -6.661 1.685 1.812) 7.106 3.172 ( -6.969 0.794 1.082) 7.097 3.233 ( -5.210 -3.310 2.994) 6.861 3.335 ( -6.817 -6.761 -0.275) 9.605 6.738 ( 4.654 2.724 0.397) 5.407 6.783 ( 3.144 2.523 1.139) 4.189 6.844 ( 4.441 -0.798 0.938) 4.608 6.912 ( 1.832 -2.186 1.052) 3.040 9.188 ( 0.184 -1.156 -0.495) 1.271 9.201 ( -0.448 -1.611 -0.477) 1.739 9.218 ( 0.448 -2.724 -0.510) 2.808 9.240 ( -0.403 -3.493 -0.882) 3.625 9.674 ( 2.716 2.110 0.931) 3.563 9.715 ( 2.255 0.580 -0.151) 2.333 9.755 ( -0.852 2.949 4.580) 5.513 9.802 ( -1.567 1.048 3.560) 4.028 ======================= Grid point 108 (44/96) ======================= q-point: (-0.50 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.495 ( -3.158 5.000 -0.015) 5.914 1.495 ( 3.158 5.000 -0.015) 5.914 1.593 ( -0.674 1.510 -0.579) 1.752 1.593 ( 0.674 1.510 -0.579) 1.752 1.669 ( -1.069 3.937 1.088) 4.222 1.669 ( 1.069 3.937 1.088) 4.222 1.845 ( -0.657 -3.647 -2.236) 4.328 1.845 ( 0.657 -3.647 -2.236) 4.328 2.213 ( -2.290 4.333 -1.710) 5.190 2.213 ( 2.290 4.333 -1.710) 5.190 2.298 ( -1.633 3.395 -0.642) 3.822 2.298 ( 1.633 3.395 -0.642) 3.822 2.559 ( -2.230 -0.443 0.953) 2.466 2.559 ( 2.230 -0.443 0.953) 2.466 2.600 ( -1.879 -0.442 -1.880) 2.694 2.600 ( 1.879 -0.442 -1.880) 2.694 2.940 ( -2.583 1.495 2.071) 3.632 2.940 ( 2.583 1.495 2.071) 3.632 3.020 ( -4.927 1.237 -1.052) 5.188 3.020 ( 4.927 1.237 -1.052) 5.188 3.089 ( -1.536 -2.671 -0.560) 3.132 3.089 ( 1.536 -2.671 -0.560) 3.132 3.198 ( -4.247 -5.625 1.298) 7.167 3.198 ( 4.247 -5.625 1.298) 7.167 6.803 ( -1.216 3.418 1.541) 3.942 6.803 ( 1.216 3.418 1.541) 3.942 6.914 ( -1.787 -2.095 0.302) 2.770 6.914 ( 1.787 -2.095 0.302) 2.770 9.193 ( -0.295 -1.282 -0.327) 1.356 9.193 ( 0.295 -1.282 -0.327) 1.356 9.229 ( -0.597 -3.268 -0.713) 3.398 9.229 ( 0.597 -3.268 -0.713) 3.398 9.725 ( -2.001 2.415 2.684) 4.128 9.725 ( 2.001 2.415 2.684) 4.128 9.763 ( -2.199 0.994 1.805) 3.013 9.763 ( 2.199 0.994 1.805) 3.013 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.600 ( 0.000 -3.078 -0.853) 3.194 1.600 ( 0.000 3.078 -0.853) 3.194 1.679 ( 0.000 -5.635 -0.479) 5.655 1.679 ( 0.000 5.635 -0.479) 5.655 1.711 ( 0.000 -4.168 0.046) 4.168 1.711 ( 0.000 4.168 0.046) 4.168 1.813 ( 0.000 -4.660 -2.812) 5.443 1.813 ( 0.000 4.660 -2.812) 5.443 2.155 ( 0.000 -0.581 0.105) 0.591 2.155 ( 0.000 0.581 0.105) 0.591 2.436 ( 0.000 -1.332 -2.257) 2.621 2.436 ( 0.000 1.332 -2.257) 2.621 2.508 ( 0.000 -2.966 0.303) 2.982 2.508 ( 0.000 2.966 0.303) 2.982 2.553 ( 0.000 -3.670 2.192) 4.274 2.553 ( 0.000 3.670 2.192) 4.274 2.768 ( 0.000 -2.291 -6.472) 6.866 2.768 ( 0.000 2.291 -6.472) 6.866 2.941 ( 0.000 -0.415 -1.725) 1.774 2.941 ( 0.000 0.415 -1.725) 1.774 3.335 ( 0.000 -3.772 4.559) 5.917 3.335 ( 0.000 3.772 4.559) 5.917 3.378 ( 0.000 -3.773 1.019) 3.908 3.378 ( 0.000 3.773 1.019) 3.908 6.616 ( 0.000 -1.380 -1.753) 2.231 6.616 ( 0.000 1.380 -1.753) 2.231 6.782 ( 0.000 -2.496 3.608) 4.387 6.782 ( 0.000 2.496 3.608) 4.387 9.176 ( 0.000 -0.438 -1.246) 1.321 9.176 ( 0.000 0.438 -1.246) 1.321 9.206 ( 0.000 -0.686 -0.449) 0.820 9.206 ( 0.000 0.686 -0.449) 0.820 9.640 ( 0.000 -1.553 -1.800) 2.377 9.640 ( 0.000 1.553 -1.800) 2.377 9.823 ( 0.000 -1.796 6.426) 6.672 9.823 ( 0.000 1.796 6.426) 6.672 ======================= Grid point 114 (46/96) ======================= q-point: ( 0.17 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -1.560 -3.733 -0.133) 4.048 1.577 ( -1.560 3.733 -0.133) 4.048 1.685 ( -1.162 -3.544 -0.814) 3.817 1.685 ( -1.162 3.544 -0.814) 3.817 1.714 ( 1.108 -4.613 -0.786) 4.809 1.714 ( 1.108 4.613 -0.786) 4.809 1.790 ( -1.477 -4.357 -1.555) 4.856 1.790 ( -1.477 4.357 -1.555) 4.856 2.182 ( 2.312 -2.332 -0.284) 3.296 2.182 ( 2.312 2.332 -0.284) 3.296 2.402 ( -2.531 -2.401 -1.868) 3.957 2.402 ( -2.531 2.401 -1.868) 3.957 2.506 ( 0.165 -1.813 0.510) 1.891 2.506 ( 0.165 1.813 0.510) 1.891 2.606 ( 3.462 -2.986 1.142) 4.713 2.606 ( 3.462 2.986 1.142) 4.713 2.774 ( 1.091 -2.345 -5.969) 6.505 2.774 ( 1.091 2.345 -5.969) 6.505 2.953 ( 1.170 -1.714 -0.926) 2.273 2.953 ( 1.170 1.714 -0.926) 2.273 3.280 ( -4.907 -2.621 4.209) 6.976 3.280 ( -4.907 2.621 4.209) 6.976 3.338 ( -3.791 -3.630 0.901) 5.325 3.338 ( -3.791 3.630 0.901) 5.325 6.671 ( 4.862 -1.462 -1.291) 5.238 6.671 ( 4.862 1.462 -1.291) 5.238 6.813 ( 2.596 -2.447 3.253) 4.828 6.813 ( 2.596 2.447 3.253) 4.828 9.177 ( 0.089 -0.446 -1.117) 1.206 9.177 ( 0.089 0.446 -1.117) 1.206 9.203 ( -0.279 -0.754 -0.405) 0.900 9.203 ( -0.279 0.754 -0.405) 0.900 9.660 ( 1.832 -1.394 -1.220) 2.606 9.660 ( 1.832 1.394 -1.220) 2.606 9.818 ( -0.501 -1.630 5.899) 6.141 9.818 ( -0.501 1.630 5.899) 6.141 ======================= Grid point 116 (47/96) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( -0.186 -3.239 0.074) 3.245 1.556 ( -0.186 3.239 0.074) 3.245 1.631 ( -3.242 -1.018 -0.959) 3.531 1.631 ( -3.242 1.018 -0.959) 3.531 1.742 ( 1.214 -2.385 -1.031) 2.868 1.742 ( 1.214 2.385 -1.031) 2.868 1.773 ( -0.331 -2.315 -0.192) 2.346 1.773 ( -0.331 2.315 -0.192) 2.346 2.238 ( 2.840 -3.158 -0.846) 4.330 2.238 ( 2.840 3.158 -0.846) 4.330 2.347 ( -2.648 -2.586 -1.503) 3.995 2.347 ( -2.648 2.586 -1.503) 3.995 2.523 ( 1.676 -1.577 -0.159) 2.307 2.523 ( 1.676 1.577 -0.159) 2.307 2.632 ( -1.386 -0.669 -0.932) 1.800 2.632 ( -1.386 0.669 -0.932) 1.800 2.850 ( 6.326 -0.655 -2.986) 7.026 2.850 ( 6.326 0.655 -2.986) 7.026 2.989 ( 2.251 -2.212 0.850) 3.269 2.989 ( 2.251 2.212 0.850) 3.269 3.159 ( -6.038 -2.238 2.636) 6.958 3.159 ( -6.038 2.238 2.636) 6.958 3.229 ( -6.379 -3.490 1.062) 7.349 3.229 ( -6.379 3.490 1.062) 7.349 6.786 ( 5.396 -1.733 -0.185) 5.670 6.786 ( 5.396 1.733 -0.185) 5.670 6.865 ( 1.812 -2.298 2.333) 3.742 6.865 ( 1.812 2.298 2.333) 3.742 9.180 ( 0.250 -0.444 -0.802) 0.950 9.180 ( 0.250 0.444 -0.802) 0.950 9.196 ( -0.421 -0.729 -0.370) 0.919 9.196 ( -0.421 0.729 -0.370) 0.919 9.709 ( 2.679 -1.112 0.337) 2.920 9.709 ( 2.679 1.112 0.337) 2.920 9.800 ( -1.332 -1.281 4.442) 4.811 9.800 ( -1.332 1.281 4.442) 4.811 ======================= Grid point 118 (48/96) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -1.875 -2.618 -0.383) 3.243 1.574 ( 1.586 -2.570 -0.383) 3.044 1.574 ( -1.586 2.570 -0.383) 3.044 1.574 ( 1.875 2.618 -0.383) 3.243 1.763 ( -0.479 -4.469 -0.454) 4.517 1.763 ( 0.378 -4.466 -0.454) 4.505 1.763 ( -0.378 4.466 -0.454) 4.505 1.763 ( 0.479 4.469 -0.454) 4.517 2.294 ( -2.499 -3.050 -1.200) 4.121 2.294 ( 2.057 -2.966 -1.200) 3.803 2.294 ( -2.057 2.966 -1.200) 3.803 2.294 ( 2.499 3.050 -1.200) 4.121 2.576 ( -3.182 -1.743 -0.994) 3.762 2.576 ( 0.324 -0.729 -0.994) 1.275 2.576 ( -0.324 0.729 -0.994) 1.275 2.576 ( 3.182 1.743 -0.994) 3.762 2.988 ( -4.191 -2.496 -0.160) 4.880 2.988 ( -2.624 -1.886 -0.160) 3.236 2.988 ( 2.624 1.886 -0.160) 3.236 2.988 ( 4.191 2.496 -0.160) 4.880 3.107 ( -3.116 -3.260 1.589) 4.781 3.107 ( 0.342 -2.868 1.589) 3.297 3.107 ( -0.342 2.868 1.589) 3.297 3.107 ( 3.116 3.260 1.589) 4.781 6.866 ( -1.715 -2.670 1.115) 3.363 6.866 ( 1.016 -2.579 1.115) 2.988 6.866 ( -1.016 2.579 1.115) 2.988 6.866 ( 1.715 2.670 1.115) 3.363 9.187 ( -0.301 -0.829 -0.498) 1.013 9.187 ( 0.190 -0.821 -0.498) 0.979 9.187 ( -0.190 0.821 -0.498) 0.979 9.187 ( 0.301 0.829 -0.498) 1.013 9.762 ( -2.305 -1.047 2.413) 3.497 9.762 ( -1.663 0.677 2.413) 3.007 9.762 ( 1.663 -0.677 2.413) 3.007 9.762 ( 2.305 1.047 2.413) 3.497 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 0.000 0.000 17.884) 17.884 0.861 ( 0.000 0.000 19.875) 19.875 1.021 ( 0.000 0.000 19.103) 19.103 1.476 ( 0.000 0.000 -6.335) 6.335 1.493 ( 0.000 0.000 -11.996) 11.996 1.715 ( 0.000 0.000 10.644) 10.644 1.882 ( 0.000 0.000 -11.291) 11.291 1.952 ( 0.000 0.000 1.474) 1.474 1.959 ( 0.000 0.000 1.499) 1.499 1.970 ( 0.000 0.000 3.091) 3.091 2.047 ( 0.000 0.000 -2.606) 2.606 2.093 ( 0.000 0.000 -5.094) 5.094 2.474 ( 0.000 0.000 -0.229) 0.229 2.502 ( 0.000 0.000 -0.817) 0.817 2.528 ( 0.000 0.000 0.545) 0.545 2.625 ( 0.000 0.000 -3.571) 3.571 2.680 ( 0.000 0.000 -0.908) 0.908 2.734 ( 0.000 0.000 -2.857) 2.857 2.903 ( 0.000 0.000 4.213) 4.213 2.980 ( 0.000 0.000 0.272) 0.272 3.405 ( 0.000 0.000 6.310) 6.310 3.438 ( 0.000 0.000 5.526) 5.526 3.501 ( 0.000 0.000 3.034) 3.034 3.790 ( 0.000 0.000 -9.568) 9.568 6.515 ( 0.000 0.000 1.118) 1.118 6.591 ( 0.000 0.000 -3.185) 3.185 6.600 ( 0.000 0.000 4.000) 4.000 6.882 ( 0.000 0.000 -8.678) 8.678 9.324 ( 0.000 0.000 4.333) 4.333 9.423 ( 0.000 0.000 1.242) 1.242 9.467 ( 0.000 0.000 1.759) 1.759 9.476 ( 0.000 0.000 -2.864) 2.864 9.484 ( 0.000 0.000 -1.573) 1.573 9.532 ( 0.000 0.000 -1.324) 1.324 9.587 ( 0.000 0.000 1.605) 1.605 9.637 ( 0.000 0.000 -0.687) 0.687 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 5.404 0.000 15.074) 16.014 0.951 ( 8.091 0.000 17.158) 18.970 1.164 ( 10.104 0.000 9.053) 13.567 1.475 ( 1.507 0.000 -0.502) 1.589 1.517 ( 2.081 0.000 -10.731) 10.931 1.641 ( -6.510 0.000 9.641) 11.633 1.848 ( -6.731 0.000 -0.284) 6.737 1.873 ( -5.925 0.000 2.889) 6.592 1.946 ( -2.286 0.000 -0.471) 2.334 1.947 ( 1.914 0.000 -8.485) 8.699 2.070 ( -0.545 0.000 -2.549) 2.607 2.100 ( 2.189 0.000 -2.440) 3.278 2.453 ( -0.664 0.000 0.317) 0.736 2.495 ( 0.960 0.000 -1.695) 1.947 2.564 ( 3.062 0.000 0.141) 3.065 2.639 ( 1.155 0.000 -3.031) 3.244 2.707 ( 4.607 0.000 2.728) 5.355 2.903 ( 0.097 0.000 3.900) 3.901 2.918 ( 10.429 0.000 -7.747) 12.991 2.975 ( -0.563 0.000 0.277) 0.628 3.284 ( -8.196 0.000 7.766) 11.291 3.415 ( -4.432 0.000 6.818) 8.132 3.446 ( -3.497 0.000 0.056) 3.498 3.787 ( -1.101 0.000 -10.024) 10.084 6.536 ( 1.947 0.000 1.918) 2.734 6.599 ( 1.471 0.000 2.512) 2.911 6.693 ( 6.509 0.000 -3.636) 7.456 6.904 ( 1.833 0.000 -8.579) 8.773 9.337 ( 1.153 0.000 4.313) 4.464 9.425 ( 0.184 0.000 1.234) 1.247 9.460 ( -0.499 0.000 1.309) 1.401 9.481 ( -0.310 0.000 -1.743) 1.770 9.491 ( 0.491 0.000 -1.169) 1.268 9.530 ( -0.236 0.000 -1.327) 1.348 9.559 ( -0.750 0.000 1.980) 2.117 9.649 ( 0.589 0.000 -1.659) 1.761 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 11.491 0.000 8.707) 14.417 1.161 ( 11.432 0.000 12.059) 16.617 1.316 ( 3.978 0.000 -4.763) 6.205 1.469 ( -7.829 0.000 4.963) 9.270 1.541 ( -1.998 0.000 -3.679) 4.186 1.615 ( 10.120 0.000 11.046) 14.982 1.672 ( -9.446 0.000 -1.682) 9.594 1.756 ( -3.180 0.000 0.210) 3.186 1.875 ( -4.272 0.000 -2.840) 5.130 1.943 ( -3.161 0.000 -1.975) 3.728 2.088 ( 2.260 0.000 -3.902) 4.510 2.136 ( 0.842 0.000 -2.542) 2.678 2.466 ( 1.951 0.000 1.094) 2.236 2.534 ( 1.603 0.000 -2.374) 2.864 2.629 ( 2.745 0.000 -0.416) 2.777 2.664 ( 0.975 0.000 -1.930) 2.162 2.836 ( 7.378 0.000 4.097) 8.439 2.910 ( 0.623 0.000 2.873) 2.940 2.957 ( -1.154 0.000 0.507) 1.261 3.043 ( 0.259 0.000 -4.104) 4.112 3.140 ( -4.447 0.000 7.581) 8.789 3.271 ( -8.141 0.000 4.672) 9.387 3.440 ( 3.856 0.000 -4.981) 6.299 3.720 ( -5.427 0.000 -11.434) 12.656 6.586 ( 2.577 0.000 3.616) 4.440 6.629 ( 0.950 0.000 3.903) 4.017 6.825 ( 5.803 0.000 -6.455) 8.680 6.936 ( 0.696 0.000 -8.413) 8.442 9.368 ( 1.786 0.000 4.196) 4.561 9.430 ( 0.349 0.000 1.212) 1.261 9.449 ( -0.543 0.000 1.177) 1.296 9.450 ( -2.109 0.000 2.548) 3.308 9.502 ( 0.554 0.000 -1.144) 1.272 9.523 ( -0.420 0.000 -1.316) 1.381 9.585 ( 2.385 0.000 -1.825) 3.003 9.653 ( -0.323 0.000 -2.878) 2.896 ======================= Grid point 157 (52/96) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( -11.103 0.000 5.801) 12.527 1.213 ( 11.103 0.000 5.801) 12.527 1.394 ( -10.474 0.000 6.791) 12.483 1.394 ( 10.474 0.000 6.791) 12.483 1.487 ( -7.624 0.000 -4.831) 9.025 1.487 ( 7.624 0.000 -4.831) 9.025 1.784 ( -4.086 0.000 -4.529) 6.100 1.784 ( 4.086 0.000 -4.529) 6.100 1.822 ( -8.469 0.000 5.758) 10.241 1.822 ( 8.469 0.000 5.758) 10.241 2.130 ( -1.386 0.000 -3.550) 3.811 2.130 ( 1.386 0.000 -3.550) 3.811 2.522 ( -2.599 0.000 0.026) 2.599 2.522 ( 2.599 0.000 0.026) 2.599 2.667 ( -0.827 0.000 -0.951) 1.260 2.667 ( 0.827 0.000 -0.951) 1.260 2.930 ( -1.289 0.000 1.412) 1.912 2.930 ( 1.289 0.000 1.412) 1.912 2.982 ( -5.533 0.000 1.788) 5.815 2.982 ( 5.533 0.000 1.788) 5.815 3.126 ( -4.058 0.000 5.723) 7.016 3.126 ( 4.058 0.000 5.723) 7.016 3.577 ( -7.858 0.000 -11.104) 13.603 3.577 ( 7.858 0.000 -11.104) 13.603 6.627 ( -1.144 0.000 4.401) 4.548 6.627 ( 1.144 0.000 4.401) 4.548 6.916 ( -2.748 0.000 -7.820) 8.289 6.916 ( 2.748 0.000 -7.820) 8.289 9.407 ( -1.975 0.000 3.803) 4.286 9.407 ( 1.975 0.000 3.803) 4.286 9.439 ( -0.476 0.000 1.186) 1.278 9.439 ( 0.476 0.000 1.186) 1.278 9.513 ( -0.526 0.000 -1.251) 1.357 9.513 ( 0.526 0.000 -1.251) 1.357 9.631 ( -1.763 0.000 -3.127) 3.590 9.631 ( 1.763 0.000 -3.127) 3.590 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( 0.000 -1.253 17.929) 17.972 0.839 ( 0.000 8.162 14.228) 16.403 1.289 ( 0.000 16.602 10.828) 19.821 1.479 ( 0.000 -0.945 -12.996) 13.030 1.510 ( 0.000 3.854 -0.993) 3.980 1.712 ( 0.000 -0.274 9.668) 9.672 1.917 ( 0.000 3.608 -4.693) 5.920 1.950 ( 0.000 -1.423 2.681) 3.035 1.984 ( 0.000 2.396 1.696) 2.936 2.010 ( 0.000 1.580 -2.193) 2.703 2.039 ( 0.000 1.438 -2.163) 2.597 2.072 ( 0.000 -1.565 -5.355) 5.579 2.467 ( 0.000 -2.174 0.018) 2.174 2.473 ( 0.000 0.093 -0.449) 0.459 2.525 ( 0.000 -0.377 -0.567) 0.681 2.593 ( 0.000 -2.496 -3.438) 4.249 2.735 ( 0.000 3.858 -0.898) 3.961 2.750 ( 0.000 1.530 -2.013) 2.529 2.923 ( 0.000 1.748 2.790) 3.292 2.946 ( 0.000 -2.835 1.677) 3.294 3.386 ( 0.000 -1.816 6.095) 6.360 3.478 ( 0.000 -1.972 3.604) 4.108 3.481 ( 0.000 2.987 1.965) 3.575 3.760 ( 0.000 -2.892 -9.041) 9.493 6.522 ( 0.000 0.602 0.832) 1.028 6.595 ( 0.000 0.392 -3.082) 3.107 6.619 ( 0.000 1.839 4.275) 4.654 6.875 ( 0.000 -0.500 -7.373) 7.390 9.300 ( 0.000 -1.910 3.139) 3.674 9.384 ( 0.000 -2.948 -0.926) 3.090 9.460 ( 0.000 -1.179 0.824) 1.438 9.472 ( 0.000 -3.814 0.575) 3.857 9.512 ( 0.000 2.352 -0.414) 2.389 9.524 ( 0.000 3.091 -0.848) 3.205 9.627 ( 0.000 0.025 0.952) 0.953 9.651 ( 0.000 4.215 -0.811) 4.293 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.17 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 7.028 3.118 13.536) 15.567 0.932 ( 8.368 3.770 13.041) 15.947 1.334 ( 2.804 10.108 0.015) 10.490 1.517 ( 2.851 0.252 -10.726) 11.102 1.534 ( 4.053 6.994 7.130) 10.779 1.646 ( -5.661 0.662 8.576) 10.297 1.842 ( -6.803 -0.526 0.770) 6.867 1.890 ( -7.127 0.968 2.248) 7.536 1.954 ( 0.277 2.404 -2.422) 3.424 2.002 ( -0.973 2.973 -4.841) 5.764 2.063 ( -0.161 -0.423 -2.625) 2.663 2.086 ( 2.309 -0.539 -2.373) 3.355 2.456 ( -0.468 0.280 0.283) 0.615 2.486 ( 2.072 -0.649 -1.493) 2.635 2.571 ( 3.505 0.189 -0.540) 3.551 2.614 ( 2.704 -1.373 -1.670) 3.462 2.745 ( 2.179 2.589 1.398) 3.661 2.893 ( 7.123 -1.654 -4.038) 8.353 2.932 ( 1.064 1.338 1.949) 2.593 2.946 ( 1.426 -1.413 -0.172) 2.015 3.284 ( -8.046 -0.614 6.288) 10.230 3.407 ( -5.492 -1.099 5.005) 7.511 3.455 ( -3.070 1.018 0.502) 3.273 3.752 ( -1.456 -3.354 -9.309) 10.001 6.547 ( 2.336 1.009 1.546) 2.978 6.613 ( 1.645 1.359 2.364) 3.185 6.697 ( 6.171 0.520 -2.555) 6.699 6.898 ( 1.933 -0.422 -7.387) 7.648 9.310 ( 0.925 -2.091 3.043) 3.807 9.389 ( 0.374 -2.998 -0.790) 3.122 9.449 ( -1.386 -2.826 1.135) 3.346 9.457 ( -0.476 -0.980 0.761) 1.329 9.530 ( 0.637 3.120 -0.645) 3.249 9.538 ( 1.933 1.639 -0.823) 2.665 9.617 ( -1.182 3.155 0.496) 3.405 9.645 ( 0.014 1.222 -0.372) 1.277 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.33 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 10.892 4.583 7.791) 14.154 1.147 ( 11.649 0.740 9.445) 15.015 1.382 ( 1.760 4.589 -4.355) 6.567 1.483 ( -7.016 1.227 4.383) 8.363 1.557 ( -1.825 1.669 -3.542) 4.320 1.674 ( -7.705 0.674 -0.261) 7.739 1.700 ( 7.723 7.376 9.267) 14.140 1.756 ( -3.289 -0.100 -0.386) 3.313 1.897 ( -4.630 1.918 -3.860) 6.326 1.971 ( -2.992 2.651 -1.250) 4.188 2.084 ( 2.152 -0.409 -2.777) 3.537 2.125 ( 1.052 -0.495 -2.004) 2.316 2.473 ( 2.012 0.653 1.229) 2.446 2.533 ( 1.589 -0.051 -2.000) 2.555 2.645 ( 3.331 1.227 -1.137) 3.728 2.673 ( 2.039 0.603 -2.079) 2.974 2.817 ( 4.438 -1.012 4.370) 6.310 2.918 ( -0.831 -2.121 1.995) 3.028 2.951 ( 2.015 2.351 1.966) 3.668 3.043 ( 1.212 -0.222 -4.053) 4.236 3.141 ( -3.985 -0.204 4.902) 6.321 3.261 ( -8.048 -0.893 4.217) 9.130 3.423 ( 1.897 -1.532 -3.709) 4.439 3.680 ( -5.569 -3.861 -10.345) 12.367 6.605 ( 2.857 1.736 3.152) 4.595 6.646 ( 1.172 1.764 3.908) 4.445 6.827 ( 5.777 0.223 -5.552) 8.015 6.933 ( 0.853 -0.206 -7.330) 7.383 9.335 ( 1.399 -2.551 2.735) 3.994 9.389 ( -0.674 -3.460 0.455) 3.554 9.428 ( -0.312 -1.559 1.222) 2.005 9.446 ( -0.624 -0.777 0.524) 1.126 9.546 ( 0.907 3.467 -0.212) 3.590 9.579 ( 0.966 3.021 -1.300) 3.427 9.596 ( 0.222 2.298 0.229) 2.320 9.646 ( -0.210 0.053 -1.449) 1.465 ======================= Grid point 164 (56/96) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( -9.652 2.975 5.589) 11.544 1.245 ( 9.652 2.975 5.589) 11.544 1.401 ( -10.244 0.875 5.489) 11.655 1.401 ( 10.244 0.875 5.489) 11.655 1.513 ( -6.527 2.325 -3.605) 7.811 1.513 ( 6.527 2.325 -3.605) 7.811 1.788 ( -4.425 0.638 -4.918) 6.647 1.788 ( 4.425 0.638 -4.918) 6.647 1.875 ( -6.210 4.557 4.100) 8.726 1.875 ( 6.210 4.557 4.100) 8.726 2.123 ( -1.203 -0.424 -2.353) 2.677 2.123 ( 1.203 -0.424 -2.353) 2.677 2.525 ( -2.240 0.313 0.250) 2.276 2.525 ( 2.240 0.313 0.250) 2.276 2.689 ( -0.616 1.689 -1.734) 2.498 2.689 ( 0.616 1.689 -1.734) 2.498 2.884 ( -2.217 -2.515 3.695) 4.990 2.884 ( 2.217 -2.515 3.695) 4.990 3.027 ( -3.471 2.592 -0.077) 4.333 3.027 ( 3.471 2.592 -0.077) 4.333 3.116 ( -3.654 -0.944 4.656) 5.993 3.116 ( 3.654 -0.944 4.656) 5.993 3.538 ( -7.491 -3.725 -9.768) 12.861 3.538 ( 7.491 -3.725 -9.768) 12.861 6.649 ( -1.083 2.012 4.108) 4.701 6.649 ( 1.083 2.012 4.108) 4.701 6.917 ( -2.613 0.075 -6.838) 7.321 6.917 ( 2.613 0.075 -6.838) 7.321 9.365 ( -1.423 -3.118 2.099) 4.019 9.365 ( 1.423 -3.118 2.099) 4.019 9.433 ( -0.581 -0.973 0.512) 1.244 9.433 ( 0.581 -0.973 0.512) 1.244 9.566 ( -0.961 4.078 0.108) 4.191 9.566 ( 0.961 4.078 0.108) 4.191 9.629 ( -1.469 0.266 -1.887) 2.406 9.629 ( 1.469 0.266 -1.887) 2.406 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( 0.000 10.959 7.601) 13.337 1.045 ( 0.000 11.199 6.933) 13.172 1.479 ( 0.000 1.459 -11.085) 11.181 1.508 ( 0.000 4.750 -5.694) 7.415 1.703 ( 0.000 2.217 9.307) 9.567 1.737 ( 0.000 14.767 11.236) 18.555 1.905 ( 0.000 -2.753 2.542) 3.747 1.961 ( 0.000 -2.332 -1.560) 2.806 1.997 ( 0.000 -3.315 -2.980) 4.457 2.042 ( 0.000 5.115 -1.910) 5.460 2.050 ( 0.000 3.833 0.790) 3.913 2.151 ( 0.000 5.507 -4.198) 6.924 2.438 ( 0.000 -0.593 -0.188) 0.622 2.483 ( 0.000 0.850 -0.657) 1.074 2.510 ( 0.000 -0.854 -1.700) 1.903 2.540 ( 0.000 -2.343 -1.806) 2.958 2.789 ( 0.000 2.025 -0.666) 2.132 2.812 ( 0.000 3.526 -0.433) 3.552 2.876 ( 0.000 -3.963 1.496) 4.236 2.950 ( 0.000 0.067 -1.193) 1.195 3.342 ( 0.000 -1.871 6.245) 6.519 3.436 ( 0.000 -1.888 4.306) 4.702 3.521 ( 0.000 0.617 -0.856) 1.055 3.676 ( 0.000 -5.069 -7.413) 8.980 6.537 ( 0.000 0.804 0.521) 0.958 6.605 ( 0.000 0.421 -2.787) 2.819 6.672 ( 0.000 3.214 4.486) 5.519 6.867 ( 0.000 -0.231 -4.540) 4.546 9.258 ( 0.000 -2.206 1.552) 2.698 9.315 ( 0.000 -3.631 -1.425) 3.901 9.388 ( 0.000 -4.357 0.178) 4.361 9.396 ( 0.000 -4.974 -0.831) 5.043 9.549 ( 0.000 1.465 1.224) 1.909 9.586 ( 0.000 2.601 -0.881) 2.746 9.678 ( 0.000 4.665 3.658) 5.928 9.745 ( 0.000 5.034 -0.192) 5.038 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.17 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( 7.349 9.237 7.117) 13.783 1.097 ( 4.877 10.450 6.426) 13.202 1.467 ( -0.223 4.412 -7.631) 8.818 1.529 ( 1.182 1.077 -6.609) 6.800 1.671 ( -3.349 1.847 4.796) 6.134 1.785 ( 4.063 14.154 11.215) 18.510 1.822 ( -5.225 -0.763 1.661) 5.535 1.883 ( -7.589 -1.813 0.624) 7.828 1.996 ( -0.328 -3.092 -3.987) 5.057 2.041 ( 0.499 5.433 -0.801) 5.514 2.071 ( 0.054 2.311 -1.042) 2.536 2.142 ( -0.393 4.656 -3.256) 5.695 2.466 ( -0.051 0.684 0.154) 0.703 2.476 ( 3.091 -0.129 -1.058) 3.270 2.553 ( 4.123 -1.868 -0.659) 4.574 2.604 ( 4.366 0.310 -1.604) 4.662 2.787 ( 0.140 0.911 2.005) 2.207 2.858 ( 1.152 -1.524 -0.270) 1.930 2.904 ( 4.473 -1.199 -1.635) 4.911 2.975 ( 2.691 0.972 -2.061) 3.526 3.261 ( -7.054 -0.875 5.809) 9.180 3.376 ( -5.205 -1.619 3.910) 6.708 3.469 ( -4.527 -0.146 -0.388) 4.546 3.658 ( -2.239 -5.586 -7.241) 9.415 6.573 ( 3.227 1.414 1.131) 3.701 6.646 ( 2.955 1.524 0.051) 3.325 6.720 ( 4.672 1.919 0.954) 5.140 6.891 ( 2.061 -0.188 -4.628) 5.070 9.264 ( 0.569 -2.389 1.468) 2.861 9.318 ( 0.142 -3.754 -1.332) 3.985 9.373 ( -0.697 -4.360 0.538) 4.448 9.402 ( 0.098 -4.392 -1.004) 4.507 9.570 ( 1.869 1.521 0.905) 2.574 9.595 ( 0.838 2.857 -0.561) 3.030 9.679 ( 0.022 4.414 3.108) 5.398 9.730 ( -1.315 5.235 0.268) 5.404 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 10.031 6.461 5.930) 13.324 1.233 ( 8.011 7.385 5.346) 12.136 1.472 ( -1.199 3.944 -1.388) 4.350 1.515 ( -1.980 2.083 -0.517) 2.920 1.605 ( -3.895 2.855 -1.861) 5.176 1.688 ( -6.504 0.900 -0.641) 6.597 1.741 ( -2.846 -1.180 -1.016) 3.244 1.900 ( 4.590 10.511 6.426) 13.147 1.924 ( -4.865 -0.201 -6.028) 7.749 2.042 ( -1.628 3.994 -0.641) 4.360 2.086 ( 2.120 1.824 0.076) 2.798 2.141 ( -0.046 2.075 -1.494) 2.557 2.492 ( 2.214 1.129 1.234) 2.775 2.535 ( 1.933 0.392 -1.294) 2.359 2.644 ( 3.960 -1.811 -0.522) 4.385 2.693 ( 3.188 1.402 -1.797) 3.919 2.799 ( 1.433 -1.085 4.250) 4.614 2.882 ( 2.184 -0.971 1.469) 2.806 2.995 ( 3.542 1.025 -1.612) 4.024 3.045 ( 0.477 1.011 -1.519) 1.886 3.122 ( -3.009 -1.525 1.997) 3.920 3.238 ( -7.847 -1.321 3.020) 8.511 3.381 ( -2.201 -2.480 -1.414) 3.605 3.573 ( -5.902 -6.246 -7.464) 11.383 6.650 ( 3.680 2.517 2.416) 5.071 6.697 ( 1.667 2.992 3.121) 4.634 6.835 ( 5.527 0.583 -3.184) 6.405 6.930 ( 1.139 -0.007 -4.715) 4.851 9.279 ( 0.860 -2.841 1.217) 3.208 9.314 ( -0.594 -3.798 -0.272) 3.854 9.370 ( 0.388 -3.912 0.038) 3.931 9.398 ( -0.514 -3.975 -1.039) 4.141 9.615 ( 2.104 2.181 0.483) 3.069 9.622 ( 1.831 3.268 0.175) 3.750 9.675 ( -0.563 3.972 1.901) 4.439 9.699 ( -1.583 4.911 0.722) 5.210 ======================= Grid point 171 (60/96) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -7.040 4.693 4.998) 9.828 1.326 ( 7.040 4.693 4.998) 9.828 1.438 ( -8.219 2.879 3.167) 9.266 1.438 ( 8.219 2.879 3.167) 9.266 1.572 ( -4.682 3.241 -1.728) 5.950 1.572 ( 4.682 3.241 -1.728) 5.950 1.799 ( -5.768 0.124 -7.120) 9.164 1.799 ( 5.768 0.124 -7.120) 9.164 1.991 ( -3.325 6.411 2.296) 7.578 1.991 ( 3.325 6.411 2.296) 7.578 2.127 ( -1.477 1.141 -0.542) 1.944 2.127 ( 1.477 1.141 -0.542) 1.944 2.538 ( -1.616 0.979 0.464) 1.945 2.538 ( 1.616 0.979 0.464) 1.945 2.703 ( -1.702 -1.079 -0.895) 2.205 2.703 ( 1.702 -1.079 -0.895) 2.205 2.866 ( -4.415 1.200 3.298) 5.640 2.866 ( 4.415 1.200 3.298) 5.640 3.064 ( -4.153 0.664 1.406) 4.435 3.064 ( 4.153 0.664 1.406) 4.435 3.092 ( -1.693 -1.075 0.184) 2.014 3.092 ( 1.693 -1.075 0.184) 2.014 3.436 ( -6.394 -5.908 -6.398) 10.804 3.436 ( 6.394 -5.908 -6.398) 10.804 6.704 ( -1.215 3.200 3.348) 4.788 6.704 ( 1.215 3.200 3.348) 4.788 6.920 ( -2.351 0.261 -4.438) 5.029 6.920 ( 2.351 0.261 -4.438) 5.029 9.297 ( -0.891 -3.380 0.743) 3.573 9.297 ( 0.891 -3.380 0.743) 3.573 9.384 ( -0.774 -3.815 -0.716) 3.958 9.384 ( 0.774 -3.815 -0.716) 3.958 9.650 ( -1.190 3.451 0.850) 3.748 9.650 ( 1.190 3.451 0.850) 3.748 9.666 ( -1.518 3.754 0.637) 4.099 9.666 ( 1.518 3.754 0.637) 4.099 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.000 14.319 0.096) 14.319 1.270 ( 0.000 10.543 -0.063) 10.543 1.542 ( 0.000 4.280 -5.034) 6.607 1.581 ( 0.000 2.911 -0.951) 3.062 1.715 ( 0.000 0.662 3.275) 3.342 1.843 ( 0.000 -3.282 1.557) 3.632 1.888 ( 0.000 -4.431 -0.813) 4.505 1.915 ( 0.000 -3.898 -3.581) 5.294 2.055 ( 0.000 11.480 6.298) 13.094 2.142 ( 0.000 6.798 0.390) 6.809 2.168 ( 0.000 5.878 -2.339) 6.326 2.232 ( 0.000 2.010 -1.774) 2.681 2.447 ( 0.000 1.758 0.374) 1.797 2.486 ( 0.000 -0.245 -0.867) 0.901 2.504 ( 0.000 -1.235 -0.249) 1.260 2.530 ( 0.000 2.864 -1.509) 3.238 2.777 ( 0.000 -5.383 0.679) 5.426 2.818 ( 0.000 -0.070 -0.257) 0.266 2.881 ( 0.000 2.783 -1.022) 2.965 2.912 ( 0.000 -2.900 -3.812) 4.790 3.326 ( 0.000 0.058 5.233) 5.233 3.411 ( 0.000 -0.360 4.398) 4.413 3.506 ( 0.000 -2.031 -1.397) 2.465 3.565 ( 0.000 -5.389 -4.398) 6.956 6.554 ( 0.000 0.897 0.332) 0.956 6.610 ( 0.000 0.043 -2.283) 2.284 6.742 ( 0.000 3.439 4.257) 5.472 6.865 ( 0.000 0.022 -1.515) 1.516 9.212 ( 0.000 -2.271 0.265) 2.287 9.245 ( 0.000 -3.082 -1.253) 3.327 9.284 ( 0.000 -5.385 -0.632) 5.422 9.300 ( 0.000 -4.051 -0.641) 4.102 9.579 ( 0.000 1.439 1.501) 2.080 9.624 ( 0.000 1.081 -1.035) 1.497 9.787 ( 0.000 5.438 4.765) 7.230 9.848 ( 0.000 4.629 1.553) 4.883 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.17 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 3.877 12.300 1.394) 12.972 1.318 ( 4.041 10.681 0.597) 11.436 1.546 ( 0.501 2.772 -4.506) 5.314 1.571 ( -0.789 3.636 -1.369) 3.964 1.709 ( -0.668 1.346 2.094) 2.578 1.786 ( -4.428 -1.594 1.054) 4.823 1.818 ( -5.865 -3.512 -0.060) 6.837 1.915 ( -0.596 -4.281 -4.182) 6.014 2.073 ( 1.297 9.812 5.078) 11.124 2.143 ( -0.269 5.569 -0.198) 5.579 2.163 ( -0.299 6.020 -1.669) 6.254 2.228 ( -0.649 3.567 -2.115) 4.197 2.480 ( 0.326 0.398 0.184) 0.546 2.489 ( 3.168 1.533 -0.229) 3.526 2.510 ( 2.960 -1.642 0.882) 3.498 2.624 ( 6.048 1.682 -2.194) 6.650 2.751 ( -1.309 -4.096 1.995) 4.740 2.832 ( 0.169 -1.952 -1.602) 2.531 2.903 ( 3.428 0.748 -0.487) 3.542 2.965 ( 3.867 -1.122 -3.492) 5.330 3.266 ( -5.637 1.075 4.672) 7.400 3.349 ( -5.305 -0.816 3.148) 6.223 3.446 ( -5.284 -1.906 -0.399) 5.631 3.537 ( -2.952 -5.910 -4.139) 7.796 6.603 ( 4.298 1.514 0.805) 4.628 6.666 ( 4.684 0.407 -1.716) 5.005 6.774 ( 2.918 3.035 3.437) 5.435 6.891 ( 2.120 0.027 -1.645) 2.683 9.215 ( 0.297 -2.361 0.253) 2.393 9.245 ( -0.046 -3.222 -1.198) 3.438 9.279 ( -0.151 -4.627 -0.058) 4.630 9.304 ( 0.203 -4.558 -1.115) 4.697 9.603 ( 2.223 1.657 1.477) 3.141 9.640 ( 1.559 1.534 -0.653) 2.283 9.782 ( -0.516 5.159 4.369) 6.780 9.834 ( -1.251 4.642 1.615) 5.072 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.33 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 6.490 8.248 3.176) 10.965 1.410 ( 4.434 9.056 2.158) 10.312 1.525 ( -2.776 1.678 0.809) 3.343 1.581 ( 1.039 3.817 -3.643) 5.377 1.660 ( -5.976 1.839 1.354) 6.398 1.693 ( -2.740 -0.682 1.311) 3.113 1.730 ( -0.227 1.012 -4.023) 4.155 1.875 ( -3.279 -3.448 -5.832) 7.527 2.097 ( 0.871 6.587 2.590) 7.131 2.128 ( -0.914 4.996 -0.161) 5.081 2.165 ( 0.523 5.162 -1.014) 5.286 2.206 ( -1.274 4.360 -1.568) 4.805 2.514 ( 2.467 0.773 0.580) 2.649 2.547 ( 2.440 -0.061 -1.279) 2.756 2.594 ( 3.530 -1.809 2.545) 4.713 2.691 ( -1.072 -2.371 -0.510) 2.652 2.790 ( 5.807 0.843 1.497) 6.056 2.865 ( 4.374 -1.138 -0.205) 4.524 2.994 ( 4.774 -0.482 -1.546) 5.041 3.053 ( 4.120 -1.141 -3.264) 5.379 3.117 ( -7.787 1.799 3.638) 8.781 3.212 ( -7.715 -1.111 1.785) 7.996 3.326 ( -5.115 -2.749 0.188) 5.810 3.441 ( -6.168 -6.366 -3.871) 9.673 6.704 ( 4.746 2.677 1.812) 5.742 6.756 ( 3.038 2.504 1.151) 4.102 6.852 ( 4.328 1.082 0.068) 4.462 6.931 ( 1.274 0.027 -1.897) 2.286 9.223 ( 0.441 -2.585 0.183) 2.628 9.241 ( -0.355 -3.205 -0.590) 3.278 9.283 ( 0.470 -4.269 -0.230) 4.301 9.304 ( -0.266 -4.650 -1.185) 4.806 9.661 ( 3.094 2.321 1.622) 4.194 9.685 ( 2.646 2.582 0.217) 3.703 9.763 ( -1.368 4.379 3.383) 5.700 9.798 ( -2.194 4.373 1.544) 5.130 ======================= Grid point 178 (64/96) ======================= q-point: (-0.50 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.423 ( -5.692 4.574 3.650) 8.163 1.423 ( 5.692 4.574 3.650) 8.163 1.516 ( -4.904 4.482 0.870) 6.700 1.516 ( 4.904 4.482 0.870) 6.700 1.635 ( -2.271 2.673 0.202) 3.513 1.635 ( 2.271 2.673 0.202) 3.513 1.791 ( -4.412 -0.722 -7.017) 8.320 1.791 ( 4.412 -0.722 -7.017) 8.320 2.111 ( -0.693 4.777 0.592) 4.863 2.111 ( 0.693 4.777 0.592) 4.863 2.182 ( -1.032 4.405 -0.894) 4.612 2.182 ( 1.032 4.405 -0.894) 4.612 2.560 ( -1.408 0.960 -0.228) 1.719 2.560 ( 1.408 0.960 -0.228) 1.719 2.649 ( -2.467 -3.613 1.631) 4.669 2.649 ( 2.467 -3.613 1.631) 4.669 2.916 ( -5.516 2.951 0.382) 6.268 2.916 ( 5.516 2.951 0.382) 6.268 3.047 ( -6.530 -1.446 3.736) 7.661 3.047 ( 6.530 -1.446 3.736) 7.661 3.084 ( -2.570 -0.224 -2.899) 3.881 3.084 ( 2.570 -0.224 -2.899) 3.881 3.313 ( -4.648 -5.757 -2.641) 7.857 3.313 ( 4.648 -5.757 -2.641) 7.857 6.772 ( -1.473 3.409 2.473) 4.462 6.772 ( 1.473 3.409 2.473) 4.462 6.925 ( -2.110 0.086 -1.834) 2.797 6.925 ( 2.110 0.086 -1.834) 2.797 9.232 ( -0.445 -2.887 -0.044) 2.921 9.232 ( 0.445 -2.887 -0.044) 2.921 9.295 ( -0.587 -4.449 -0.791) 4.556 9.295 ( 0.587 -4.449 -0.791) 4.556 9.719 ( -2.033 3.389 2.091) 4.471 9.719 ( 2.033 3.389 2.091) 4.471 9.747 ( -2.365 3.572 1.263) 4.467 9.747 ( 2.365 3.572 1.263) 4.467 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.413 ( 0.000 11.998 -2.242) 12.206 1.469 ( 0.000 8.722 -3.050) 9.240 1.623 ( 0.000 2.985 -0.199) 2.991 1.635 ( 0.000 2.527 1.144) 2.774 1.728 ( 0.000 0.577 0.073) 0.582 1.770 ( 0.000 -4.046 0.238) 4.053 1.794 ( 0.000 -4.682 -0.719) 4.737 1.835 ( 0.000 -4.114 -3.657) 5.504 2.147 ( 0.000 1.645 1.261) 2.073 2.207 ( 0.000 -1.506 0.516) 1.592 2.304 ( 0.000 5.399 -1.946) 5.739 2.352 ( 0.000 9.549 -1.028) 9.604 2.480 ( 0.000 -1.458 0.506) 1.543 2.492 ( 0.000 0.762 -2.000) 2.140 2.516 ( 0.000 4.612 2.414) 5.205 2.593 ( 0.000 2.342 -0.097) 2.344 2.664 ( 0.000 -5.047 -2.768) 5.756 2.740 ( 0.000 -6.352 -4.848) 7.991 2.900 ( 0.000 1.218 -0.261) 1.246 2.924 ( 0.000 1.231 -0.689) 1.411 3.332 ( 0.000 0.655 2.552) 2.635 3.420 ( 0.000 0.953 4.313) 4.417 3.436 ( 0.000 -4.279 -2.029) 4.735 3.483 ( 0.000 -2.643 0.899) 2.792 6.573 ( 0.000 0.943 -0.059) 0.945 6.605 ( 0.000 -0.468 -1.556) 1.625 6.805 ( 0.000 2.635 3.639) 4.493 6.863 ( 0.000 -0.353 0.907) 0.973 9.168 ( 0.000 -1.783 -0.672) 1.906 9.185 ( 0.000 -2.951 -1.479) 3.301 9.206 ( 0.000 -1.646 0.043) 1.646 9.231 ( 0.000 -2.560 -0.754) 2.669 9.606 ( 0.000 1.167 0.854) 1.446 9.634 ( 0.000 -0.018 -0.729) 0.729 9.884 ( 0.000 3.829 5.044) 6.333 9.921 ( 0.000 2.274 3.200) 3.926 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.17 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 0.930 10.572 -0.555) 10.628 1.514 ( 3.342 7.830 -3.253) 9.114 1.599 ( -1.563 2.998 1.094) 3.554 1.642 ( 0.002 2.240 -0.321) 2.263 1.710 ( -2.057 -0.629 0.030) 2.151 1.750 ( -1.889 -2.889 -0.190) 3.457 1.760 ( -1.874 -1.695 -0.773) 2.643 1.827 ( -0.749 -4.234 -3.532) 5.564 2.155 ( 0.667 1.836 1.415) 2.412 2.225 ( 1.284 -0.352 -0.236) 1.352 2.281 ( -1.703 5.748 -0.740) 6.041 2.354 ( -0.822 7.297 -2.196) 7.664 2.463 ( 0.164 -0.728 0.421) 0.857 2.500 ( 0.435 0.211 -1.111) 1.212 2.556 ( 3.274 3.941 1.911) 5.469 2.651 ( -0.708 -3.555 -3.390) 4.963 2.664 ( 5.523 0.203 0.584) 5.557 2.751 ( 1.401 -5.368 -4.199) 6.958 2.924 ( 2.377 1.368 0.644) 2.817 2.960 ( 3.026 0.211 -0.947) 3.177 3.286 ( -4.440 0.912 2.269) 5.069 3.344 ( -6.004 -0.221 1.784) 6.268 3.401 ( -4.641 -2.139 1.074) 5.222 3.433 ( -3.982 -3.817 -0.054) 5.516 6.632 ( 5.202 1.311 0.296) 5.372 6.666 ( 5.384 -0.281 -1.258) 5.536 6.832 ( 2.278 2.480 3.350) 4.750 6.888 ( 2.081 -0.375 0.734) 2.238 9.171 ( 0.281 -1.732 -0.556) 1.840 9.186 ( 0.101 -2.626 -1.238) 2.904 9.207 ( 0.098 -1.888 0.007) 1.891 9.229 ( -0.167 -2.699 -0.775) 2.813 9.634 ( 2.599 1.298 1.039) 3.086 9.658 ( 2.305 0.304 -0.354) 2.352 9.875 ( -0.990 3.631 4.697) 6.019 9.907 ( -1.316 2.269 3.040) 4.015 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 184 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( 2.355 7.326 1.312) 7.807 1.558 ( -1.329 1.717 -0.896) 2.349 1.574 ( 0.683 5.960 0.785) 6.050 1.638 ( -2.900 -2.130 1.000) 3.734 1.646 ( 0.127 2.763 -1.524) 3.158 1.718 ( -1.356 1.469 1.035) 2.251 1.748 ( 0.659 0.066 -4.020) 4.075 1.806 ( -1.252 -3.101 -3.663) 4.960 2.172 ( 1.016 2.954 1.224) 3.355 2.236 ( -1.477 4.230 -0.012) 4.480 2.254 ( 0.506 3.173 -1.150) 3.413 2.317 ( -2.184 4.873 -1.951) 5.685 2.496 ( 2.553 -1.863 -0.128) 3.163 2.524 ( 1.945 -0.669 -0.950) 2.266 2.603 ( 0.370 0.507 -0.075) 0.632 2.618 ( -2.114 -3.876 -1.150) 4.562 2.811 ( 7.555 0.530 -0.489) 7.590 2.833 ( 7.307 -1.488 -1.092) 7.537 2.993 ( 3.974 0.642 1.203) 4.201 3.034 ( 3.963 -0.577 -0.597) 4.049 3.156 ( -7.585 1.585 1.704) 7.934 3.196 ( -8.011 -0.420 0.811) 8.062 3.277 ( -6.224 -1.881 1.583) 6.692 3.326 ( -6.283 -4.580 -0.631) 7.801 6.755 ( 5.787 2.172 1.143) 6.287 6.791 ( 5.547 0.761 -0.263) 5.605 6.879 ( 1.922 1.504 2.288) 3.345 6.927 ( 1.119 -0.530 0.294) 1.273 9.179 ( 0.418 -1.545 -0.337) 1.636 9.188 ( 0.041 -1.930 -0.711) 2.057 9.210 ( 0.214 -2.500 -0.187) 2.516 9.224 ( -0.346 -2.957 -0.731) 3.065 9.704 ( 3.848 1.714 1.633) 4.518 9.722 ( 3.665 1.036 0.572) 3.851 9.842 ( -2.233 3.078 3.788) 5.367 9.866 ( -2.626 2.124 2.526) 4.217 ======================= Grid point 185 (68/96) ======================= q-point: (-0.50 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.508 ( -2.822 3.721 1.483) 4.900 1.508 ( 2.822 3.721 1.483) 4.900 1.589 ( -1.135 1.493 0.042) 1.876 1.589 ( 1.135 1.493 0.042) 1.876 1.682 ( -2.106 2.568 0.245) 3.330 1.682 ( 2.106 2.568 0.245) 3.330 1.776 ( -1.598 -0.887 -4.405) 4.769 1.776 ( 1.598 -0.887 -4.405) 4.769 2.199 ( -1.665 4.373 0.524) 4.709 2.199 ( 1.665 4.373 0.524) 4.709 2.277 ( -1.539 3.717 -1.541) 4.308 2.277 ( 1.539 3.717 -1.541) 4.308 2.551 ( -1.800 -2.238 -1.546) 3.262 2.551 ( 1.800 -2.238 -1.546) 3.262 2.583 ( -1.106 -2.140 0.306) 2.428 2.583 ( 1.106 -2.140 0.306) 2.428 2.965 ( -5.832 1.672 -0.456) 6.084 2.965 ( 5.832 1.672 -0.456) 6.084 3.022 ( -7.258 -1.164 1.955) 7.606 3.022 ( 7.258 -1.164 1.955) 7.606 3.088 ( -1.379 1.169 0.318) 1.836 3.088 ( 1.379 1.169 0.318) 1.836 3.210 ( -2.617 -4.291 -0.132) 5.028 3.210 ( 2.617 -4.291 -0.132) 5.028 6.838 ( -1.584 2.956 1.769) 3.792 6.838 ( 1.584 2.956 1.769) 3.792 6.919 ( -1.873 -0.807 0.039) 2.040 6.919 ( 1.873 -0.807 0.039) 2.040 9.186 ( -0.223 -1.461 -0.315) 1.511 9.186 ( 0.223 -1.461 -0.315) 1.511 9.216 ( -0.360 -2.996 -0.521) 3.062 9.216 ( 0.360 -2.996 -0.521) 3.062 9.781 ( -3.018 2.436 2.500) 4.614 9.781 ( 3.018 2.436 2.500) 4.614 9.802 ( -3.194 1.641 1.782) 4.009 9.802 ( 3.194 1.641 1.782) 4.009 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( 0.000 -1.510 -1.124) 1.882 1.579 ( 0.000 1.510 -1.124) 1.882 1.674 ( 0.000 -4.087 -0.048) 4.088 1.674 ( 0.000 4.087 -0.048) 4.088 1.697 ( 0.000 -4.271 -1.341) 4.476 1.697 ( 0.000 4.271 -1.341) 4.476 1.758 ( 0.000 -2.752 -2.278) 3.573 1.758 ( 0.000 2.752 -2.278) 3.573 2.174 ( 0.000 -1.399 1.679) 2.186 2.174 ( 0.000 1.399 1.679) 2.186 2.408 ( 0.000 -4.206 -0.306) 4.217 2.408 ( 0.000 4.206 -0.306) 4.217 2.495 ( 0.000 -1.930 -1.229) 2.289 2.495 ( 0.000 1.930 -1.229) 2.289 2.596 ( 0.000 -2.220 1.788) 2.851 2.596 ( 0.000 2.220 1.788) 2.851 2.624 ( 0.000 -2.976 -7.068) 7.669 2.624 ( 0.000 2.976 -7.068) 7.669 2.927 ( 0.000 -0.876 -0.118) 0.884 2.927 ( 0.000 0.876 -0.118) 0.884 3.363 ( 0.000 -2.579 0.073) 2.580 3.363 ( 0.000 2.579 0.073) 2.580 3.443 ( 0.000 -1.384 3.445) 3.712 3.443 ( 0.000 1.384 3.445) 3.712 6.592 ( 0.000 -0.829 -0.739) 1.110 6.592 ( 0.000 0.829 -0.739) 1.110 6.846 ( 0.000 -1.389 2.574) 2.925 6.846 ( 0.000 1.389 2.574) 2.925 9.150 ( 0.000 -0.276 -1.118) 1.152 9.150 ( 0.000 0.276 -1.118) 1.152 9.198 ( 0.000 -0.662 -0.382) 0.764 9.198 ( 0.000 0.662 -0.382) 0.764 9.626 ( 0.000 -0.716 -0.030) 0.716 9.626 ( 0.000 0.716 -0.030) 0.716 9.935 ( 0.000 -0.942 4.465) 4.564 9.935 ( 0.000 0.942 4.465) 4.564 ======================= Grid point 191 (70/96) ======================= q-point: ( 0.17 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( -0.461 -3.288 0.005) 3.320 1.575 ( -0.461 3.288 0.005) 3.320 1.662 ( -1.624 -2.920 -1.308) 3.588 1.662 ( -1.624 2.920 -1.308) 3.588 1.697 ( 0.487 -3.524 -0.682) 3.623 1.697 ( 0.487 3.524 -0.682) 3.623 1.751 ( -0.263 -2.895 -2.192) 3.641 1.751 ( -0.263 2.895 -2.192) 3.641 2.194 ( 1.706 -2.063 1.392) 3.017 2.194 ( 1.706 2.063 1.392) 3.017 2.381 ( -2.154 -3.606 -0.079) 4.201 2.381 ( -2.154 3.606 -0.079) 4.201 2.497 ( 0.057 -1.422 -1.133) 1.819 2.497 ( 0.057 1.422 -1.133) 1.819 2.601 ( -0.284 -0.168 -3.543) 3.558 2.601 ( -0.284 0.168 -3.543) 3.558 2.672 ( 5.113 -0.713 -1.778) 5.460 2.672 ( 5.113 0.713 -1.778) 5.460 2.953 ( 2.365 -1.066 0.459) 2.634 2.953 ( 2.365 1.066 0.459) 2.634 3.315 ( -4.642 -1.992 0.208) 5.055 3.315 ( -4.642 1.992 0.208) 5.055 3.388 ( -4.873 -0.894 2.963) 5.773 3.388 ( -4.873 0.894 2.963) 5.773 6.655 ( 5.580 -0.860 -0.430) 5.663 6.655 ( 5.580 0.860 -0.430) 5.663 6.871 ( 2.068 -1.352 2.371) 3.425 6.871 ( 2.068 1.352 2.371) 3.425 9.154 ( 0.375 -0.285 -0.966) 1.075 9.154 ( 0.375 0.285 -0.966) 1.075 9.196 ( -0.219 -0.594 -0.342) 0.719 9.196 ( -0.219 0.594 -0.342) 0.719 9.654 ( 2.675 -0.634 0.286) 2.764 9.654 ( 2.675 0.634 0.286) 2.764 9.922 ( -1.264 -0.856 4.181) 4.451 9.922 ( -1.264 0.856 4.181) 4.451 ======================= Grid point 193 (71/96) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -0.315 -2.905 0.771) 3.023 1.564 ( -0.315 2.905 0.771) 3.023 1.613 ( -2.558 -1.309 -0.765) 2.973 1.613 ( -2.558 1.309 -0.765) 2.973 1.719 ( 1.287 -2.429 -1.153) 2.981 1.719 ( 1.287 2.429 -1.153) 2.981 1.750 ( -0.056 -1.434 -1.988) 2.452 1.750 ( -0.056 1.434 -1.988) 2.452 2.237 ( 2.298 -2.839 0.819) 3.743 2.237 ( 2.298 2.839 0.819) 3.743 2.333 ( -2.381 -2.905 0.166) 3.759 2.333 ( -2.381 2.905 0.166) 3.759 2.505 ( 0.971 -1.298 -1.469) 2.187 2.505 ( 0.971 1.298 -1.469) 2.187 2.582 ( -1.610 -1.235 -3.760) 4.273 2.582 ( -1.610 1.235 -3.760) 4.273 2.816 ( 8.396 -0.473 -0.401) 8.419 2.816 ( 8.396 0.473 -0.401) 8.419 3.017 ( 3.636 -1.270 1.623) 4.179 3.017 ( 3.636 1.270 1.623) 4.179 3.184 ( -7.434 -1.115 0.108) 7.517 3.184 ( -7.434 1.115 0.108) 7.517 3.265 ( -6.624 -1.162 2.005) 7.017 3.265 ( -6.624 1.162 2.005) 7.017 6.788 ( 6.427 -0.972 0.288) 6.506 6.788 ( 6.427 0.972 0.288) 6.506 6.909 ( 0.939 -1.253 1.835) 2.412 6.909 ( 0.939 1.253 1.835) 2.412 9.165 ( 0.613 -0.220 -0.639) 0.913 9.165 ( 0.613 0.220 -0.639) 0.913 9.189 ( -0.443 -0.401 -0.294) 0.666 9.189 ( -0.443 0.401 -0.294) 0.666 9.727 ( 4.107 -0.506 1.144) 4.293 9.727 ( 4.107 0.506 1.144) 4.293 9.881 ( -2.681 -0.666 3.393) 4.376 9.881 ( -2.681 0.666 3.393) 4.376 ======================= Grid point 195 (72/96) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( -1.048 -2.374 0.230) 2.606 1.572 ( 0.786 -2.349 0.230) 2.487 1.572 ( -0.786 2.349 0.230) 2.487 1.572 ( 1.048 2.374 0.230) 2.606 1.742 ( -0.378 -2.586 -1.579) 3.053 1.742 ( 0.147 -2.580 -1.579) 3.028 1.742 ( -0.147 2.580 -1.579) 3.028 1.742 ( 0.378 2.586 -1.579) 3.053 2.285 ( -2.239 -3.072 0.399) 3.822 2.285 ( 1.931 -3.019 0.399) 3.606 2.285 ( -1.931 3.019 0.399) 3.606 2.285 ( 2.239 3.072 0.399) 3.822 2.540 ( -2.089 -1.721 -2.450) 3.651 2.540 ( 1.005 -1.458 -2.450) 3.023 2.540 ( -1.005 1.458 -2.450) 3.023 2.540 ( 2.089 1.721 -2.450) 3.651 2.994 ( -7.964 -1.263 0.684) 8.092 2.994 ( -7.747 0.861 0.684) 7.824 2.994 ( 7.747 -0.861 0.684) 7.824 2.994 ( 7.964 1.263 0.684) 8.092 3.135 ( -3.882 -2.619 1.096) 4.810 3.135 ( -2.582 -2.181 1.096) 3.554 3.135 ( 2.582 2.181 1.096) 3.554 3.135 ( 3.882 2.619 1.096) 4.810 6.890 ( -2.549 -1.842 1.101) 3.332 6.890 ( -0.688 -1.374 1.101) 1.890 6.890 ( 0.688 1.374 1.101) 1.890 6.890 ( 2.549 1.842 1.101) 3.332 9.178 ( -0.353 -0.682 -0.375) 0.855 9.178 ( -0.106 -0.661 -0.375) 0.767 9.178 ( 0.106 0.661 -0.375) 0.767 9.178 ( 0.353 0.682 -0.375) 0.855 9.812 ( -3.887 -0.539 2.287) 4.542 9.812 ( -3.843 0.454 2.287) 4.495 9.812 ( 3.843 -0.454 2.287) 4.495 9.812 ( 3.887 0.539 2.287) 4.542 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 0.000 0.000 -12.407) 12.407 1.058 ( 0.000 0.000 12.407) 12.407 1.216 ( 0.000 0.000 -16.295) 16.295 1.216 ( 0.000 0.000 16.295) 16.295 1.600 ( 0.000 0.000 -15.960) 15.960 1.600 ( 0.000 0.000 15.960) 15.960 1.921 ( 0.000 0.000 -9.592) 9.592 1.921 ( 0.000 0.000 9.592) 9.592 1.971 ( 0.000 0.000 -0.261) 0.261 1.971 ( 0.000 0.000 0.261) 0.261 2.024 ( 0.000 0.000 -2.555) 2.555 2.024 ( 0.000 0.000 2.555) 2.555 2.483 ( 0.000 0.000 -0.964) 0.964 2.483 ( 0.000 0.000 0.964) 0.964 2.562 ( 0.000 0.000 -2.737) 2.737 2.562 ( 0.000 0.000 2.737) 2.737 2.689 ( 0.000 0.000 -1.590) 1.590 2.689 ( 0.000 0.000 1.590) 1.590 2.965 ( 0.000 0.000 -2.000) 2.000 2.965 ( 0.000 0.000 2.000) 2.000 3.495 ( 0.000 0.000 -0.294) 0.294 3.495 ( 0.000 0.000 0.294) 0.294 3.599 ( 0.000 0.000 -8.755) 8.755 3.599 ( 0.000 0.000 8.755) 8.755 6.540 ( 0.000 0.000 -1.863) 1.863 6.540 ( 0.000 0.000 1.863) 1.863 6.718 ( 0.000 0.000 -7.613) 7.613 6.718 ( 0.000 0.000 7.613) 7.613 9.408 ( 0.000 0.000 -4.044) 4.044 9.408 ( 0.000 0.000 4.044) 4.044 9.452 ( 0.000 0.000 -1.665) 1.665 9.452 ( 0.000 0.000 1.665) 1.665 9.502 ( 0.000 0.000 -1.740) 1.740 9.502 ( 0.000 0.000 1.740) 1.740 9.617 ( 0.000 0.000 -1.353) 1.353 9.617 ( 0.000 0.000 1.353) 1.353 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 1.723 0.000 -12.811) 12.927 1.067 ( 1.723 0.000 12.811) 12.927 1.267 ( 4.649 0.000 -14.770) 15.485 1.267 ( 4.649 0.000 14.770) 15.485 1.677 ( 6.050 0.000 -14.465) 15.679 1.677 ( 6.050 0.000 14.465) 15.679 1.815 ( -8.058 0.000 -7.023) 10.689 1.815 ( -8.058 0.000 7.023) 10.689 1.922 ( -4.413 0.000 -1.956) 4.827 1.922 ( -4.413 0.000 1.956) 4.827 2.055 ( 1.558 0.000 -1.412) 2.103 2.055 ( 1.558 0.000 1.412) 2.103 2.469 ( 0.074 0.000 -1.093) 1.096 2.469 ( 0.074 0.000 1.093) 1.096 2.587 ( 2.185 0.000 -2.057) 3.001 2.587 ( 2.185 0.000 2.057) 3.001 2.786 ( 7.436 0.000 -5.467) 9.230 2.786 ( 7.436 0.000 5.467) 9.230 2.960 ( -0.383 0.000 -1.840) 1.880 2.960 ( -0.383 0.000 1.840) 1.880 3.404 ( -6.982 0.000 -4.224) 8.160 3.404 ( -6.982 0.000 4.224) 8.160 3.585 ( -2.427 0.000 -9.955) 10.247 3.585 ( -2.427 0.000 9.955) 10.247 6.582 ( 3.675 0.000 -3.061) 4.783 6.582 ( 3.675 0.000 3.061) 4.783 6.743 ( 2.065 0.000 -7.247) 7.535 6.743 ( 2.065 0.000 7.247) 7.535 9.420 ( 1.067 0.000 -3.991) 4.132 9.420 ( 1.067 0.000 3.991) 4.132 9.453 ( 0.073 0.000 -1.510) 1.511 9.453 ( 0.073 0.000 1.510) 1.511 9.500 ( -0.130 0.000 -1.576) 1.581 9.500 ( -0.130 0.000 1.576) 1.581 9.607 ( -0.739 0.000 -2.469) 2.577 9.607 ( -0.739 0.000 2.469) 2.577 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.156 ( 6.941 0.000 -9.671) 11.904 1.156 ( 6.941 0.000 9.671) 11.904 1.389 ( 6.531 0.000 -10.620) 12.467 1.389 ( 6.531 0.000 10.620) 12.467 1.594 ( -10.863 0.000 -6.007) 12.413 1.594 ( -10.863 0.000 6.007) 12.413 1.808 ( -6.122 0.000 -3.790) 7.200 1.808 ( -6.122 0.000 3.790) 7.200 1.833 ( 5.998 0.000 -9.745) 11.443 1.833 ( 5.998 0.000 9.745) 11.443 2.074 ( 0.225 0.000 -2.719) 2.728 2.074 ( 0.225 0.000 2.719) 2.728 2.496 ( 2.023 0.000 -1.700) 2.642 2.496 ( 2.023 0.000 1.700) 2.642 2.635 ( 2.027 0.000 -0.952) 2.240 2.635 ( 2.027 0.000 0.952) 2.240 2.937 ( 6.173 0.000 -5.955) 8.577 2.937 ( 6.173 0.000 5.955) 8.577 2.951 ( -0.482 0.000 -1.220) 1.312 2.951 ( -0.482 0.000 1.220) 1.312 3.267 ( -4.850 0.000 -5.381) 7.244 3.267 ( -4.850 0.000 5.381) 7.244 3.496 ( -5.639 0.000 -10.269) 11.716 3.496 ( -5.639 0.000 10.269) 11.716 6.665 ( 3.703 0.000 -3.637) 5.191 6.665 ( 3.703 0.000 3.637) 5.191 6.784 ( 1.505 0.000 -5.624) 5.822 6.784 ( 1.505 0.000 5.624) 5.822 9.445 ( 1.091 0.000 -3.035) 3.225 9.445 ( 1.091 0.000 3.035) 3.225 9.454 ( 0.084 0.000 -0.970) 0.973 9.454 ( 0.084 0.000 0.970) 0.973 9.497 ( -0.141 0.000 -1.010) 1.020 9.497 ( -0.141 0.000 1.010) 1.020 9.593 ( -0.501 0.000 -2.644) 2.691 9.593 ( -0.501 0.000 2.644) 2.691 ======================= Grid point 237 (76/96) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( -0.000 0.000 -0.000) 0.000 1.301 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.480 ( -0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.721 ( -0.000 0.000 0.000) 0.000 1.721 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.072 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.524 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 -0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.413 ( -0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.709 ( 0.000 0.000 0.000) 0.000 6.798 ( 0.000 0.000 -0.000) 0.000 6.798 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 9.455 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.457 ( 0.000 0.000 0.000) 0.000 9.496 ( -0.000 0.000 0.000) 0.000 9.496 ( 0.000 0.000 0.000) 0.000 9.588 ( -0.000 0.000 0.000) 0.000 9.588 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 0.000 -1.482 -2.476) 2.885 1.027 ( 0.000 -1.482 2.476) 2.885 1.265 ( 0.000 4.586 -1.886) 4.959 1.265 ( 0.000 4.586 1.886) 4.959 1.719 ( 0.000 10.100 -13.895) 17.178 1.719 ( 0.000 10.100 13.895) 17.178 1.906 ( 0.000 -1.381 -9.219) 9.322 1.906 ( 0.000 -1.381 9.219) 9.322 1.991 ( 0.000 0.502 -1.636) 1.711 1.991 ( 0.000 0.502 1.636) 1.711 2.017 ( 0.000 0.426 -1.598) 1.654 2.017 ( 0.000 0.426 1.598) 1.654 2.471 ( 0.000 -0.945 -0.160) 0.958 2.471 ( 0.000 -0.945 0.160) 0.958 2.537 ( 0.000 -1.757 -1.930) 2.610 2.537 ( 0.000 -1.757 1.930) 2.610 2.727 ( 0.000 3.052 -0.301) 3.066 2.727 ( 0.000 3.052 0.301) 3.066 2.957 ( 0.000 -0.924 -0.574) 1.088 2.957 ( 0.000 -0.924 0.574) 1.088 3.486 ( 0.000 -0.782 -2.249) 2.381 3.486 ( 0.000 -0.782 2.249) 2.381 3.581 ( 0.000 -1.703 -8.095) 8.272 3.581 ( 0.000 -1.703 8.095) 8.272 6.545 ( 0.000 0.514 -1.850) 1.920 6.545 ( 0.000 0.514 1.850) 1.920 6.731 ( 0.000 1.310 -6.910) 7.033 6.731 ( 0.000 1.310 6.910) 7.033 9.355 ( 0.000 -3.290 -2.199) 3.957 9.355 ( 0.000 -3.290 2.199) 3.957 9.472 ( 0.000 -2.833 -0.364) 2.856 9.472 ( 0.000 -2.833 0.364) 2.856 9.511 ( 0.000 3.384 -0.369) 3.404 9.511 ( 0.000 3.384 0.369) 3.404 9.641 ( 0.000 2.745 -0.451) 2.782 9.641 ( 0.000 2.745 0.451) 2.782 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.17 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 3.800 0.428 -6.780) 7.785 1.066 ( 3.800 0.428 6.780) 7.785 1.298 ( 3.405 3.381 -7.933) 9.271 1.298 ( 3.405 3.381 7.933) 9.271 1.765 ( 1.256 6.269 -10.257) 12.086 1.765 ( 1.256 6.269 10.257) 12.086 1.820 ( -4.452 1.717 -8.038) 9.348 1.820 ( -4.452 1.717 8.038) 9.348 1.936 ( -4.808 0.617 -2.650) 5.524 1.936 ( -4.808 0.617 2.650) 5.524 2.048 ( 1.757 -0.216 -1.222) 2.151 2.048 ( 1.757 -0.216 1.222) 2.151 2.467 ( 0.670 -0.123 -0.681) 0.964 2.467 ( 0.670 -0.123 0.681) 0.964 2.580 ( 3.123 -0.707 -1.433) 3.508 2.580 ( 3.123 -0.707 1.433) 3.508 2.798 ( 5.841 1.110 -4.054) 7.197 2.798 ( 5.841 1.110 4.054) 7.197 2.955 ( -0.119 -0.689 -0.195) 0.726 2.955 ( -0.119 -0.689 0.195) 0.726 3.395 ( -7.034 -0.769 -4.403) 8.334 3.395 ( -7.034 -0.769 4.403) 8.334 3.567 ( -2.453 -1.751 -8.923) 9.418 3.567 ( -2.453 -1.751 8.923) 9.418 6.590 ( 3.841 0.691 -2.879) 4.850 6.590 ( 3.841 0.691 2.879) 4.850 6.756 ( 2.089 1.312 -6.609) 7.055 6.756 ( 2.089 1.312 6.609) 7.055 9.362 ( 0.679 -3.455 -2.063) 4.081 9.362 ( 0.679 -3.455 2.063) 4.081 9.463 ( -0.712 -2.316 -0.273) 2.438 9.463 ( -0.712 -2.316 0.273) 2.438 9.525 ( 1.167 3.115 -0.249) 3.336 9.525 ( 1.167 3.115 0.249) 3.336 9.633 ( -0.730 2.826 -0.845) 3.038 9.633 ( -0.730 2.826 0.845) 3.038 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.33 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 7.456 2.620 -7.403) 10.829 1.183 ( 7.456 2.620 7.403) 10.829 1.403 ( 6.129 1.497 -8.861) 10.877 1.403 ( 6.129 1.497 8.861) 10.877 1.606 ( -10.217 1.148 -5.479) 11.650 1.606 ( -10.217 1.148 5.479) 11.650 1.810 ( -6.469 0.175 -4.402) 7.827 1.810 ( -6.469 0.175 4.402) 7.827 1.889 ( 4.142 4.907 -7.833) 10.129 1.889 ( 4.142 4.907 7.833) 10.129 2.075 ( 0.883 0.365 -2.203) 2.401 2.075 ( 0.883 0.365 2.203) 2.401 2.502 ( 2.156 0.514 -1.457) 2.652 2.502 ( 2.156 0.514 1.457) 2.652 2.641 ( 2.466 0.548 -0.885) 2.677 2.641 ( 2.466 0.548 0.885) 2.677 2.912 ( 3.356 -1.577 -4.398) 5.753 2.912 ( 3.356 -1.577 4.398) 5.753 2.969 ( 2.407 0.954 -1.798) 3.152 2.969 ( 2.407 0.954 1.798) 3.152 3.254 ( -5.346 -1.287 -5.370) 7.686 3.254 ( -5.346 -1.287 5.370) 7.686 3.477 ( -5.622 -1.763 -9.154) 10.886 3.477 ( -5.622 -1.763 9.154) 10.886 6.676 ( 3.823 1.029 -3.284) 5.144 6.676 ( 3.823 1.029 3.284) 5.144 6.799 ( 1.641 1.455 -5.076) 5.530 6.799 ( 1.641 1.455 5.076) 5.530 9.379 ( 0.764 -3.809 -1.471) 4.154 9.379 ( 0.764 -3.809 1.471) 4.154 9.448 ( -0.685 -2.047 -0.526) 2.222 9.448 ( -0.685 -2.047 0.526) 2.222 9.553 ( 1.403 3.631 -0.974) 4.013 9.553 ( 1.403 3.631 0.974) 4.013 9.616 ( -0.865 2.634 -1.497) 3.151 9.616 ( -0.865 2.634 1.497) 3.151 ======================= Grid point 251 (80/96) ======================= q-point: (-0.50 0.10 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -0.000 2.613 -0.000) 2.613 1.329 ( 0.000 2.613 0.000) 2.613 1.426 ( 0.000 1.600 0.000) 1.600 1.426 ( 0.000 1.600 0.000) 1.600 1.500 ( -0.000 1.850 0.000) 1.850 1.500 ( 0.000 1.850 0.000) 1.850 1.715 ( -0.000 -0.472 0.000) 0.472 1.715 ( 0.000 -0.472 0.000) 0.472 1.937 ( -0.000 3.121 0.000) 3.121 1.937 ( 0.000 3.121 0.000) 3.121 2.084 ( -0.000 1.095 0.000) 1.095 2.084 ( 0.000 1.095 0.000) 1.095 2.529 ( 0.000 0.576 0.000) 0.576 2.529 ( 0.000 0.576 0.000) 0.576 2.669 ( 0.000 0.926 0.000) 0.926 2.669 ( 0.000 0.926 0.000) 0.926 2.939 ( 0.000 -0.557 0.000) 0.557 2.939 ( 0.000 -0.557 0.000) 0.557 3.004 ( 0.000 0.302 0.000) 0.302 3.004 ( 0.000 0.302 0.000) 0.302 3.213 ( 0.000 -1.890 -0.000) 1.890 3.213 ( 0.000 -1.890 0.000) 1.890 3.394 ( 0.000 -1.763 0.000) 1.763 3.394 ( -0.000 -1.763 0.000) 1.763 6.720 ( 0.000 1.150 0.000) 1.150 6.720 ( 0.000 1.150 0.000) 1.150 6.816 ( 0.000 1.612 -0.000) 1.612 6.816 ( 0.000 1.612 0.000) 1.612 9.388 ( 0.000 -4.073 0.000) 4.073 9.388 ( 0.000 -4.073 0.000) 4.073 9.439 ( -0.000 -1.879 0.000) 1.879 9.439 ( -0.000 -1.879 0.000) 1.879 9.572 ( 0.000 4.729 0.000) 4.729 9.572 ( 0.000 4.729 0.000) 4.729 9.603 ( -0.000 1.722 0.000) 1.722 9.603 ( 0.000 1.722 0.000) 1.722 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( 0.000 4.408 -8.148) 9.264 1.051 ( 0.000 4.408 8.148) 9.264 1.389 ( 0.000 7.073 -3.865) 8.060 1.389 ( 0.000 7.073 3.865) 8.060 1.862 ( 0.000 -1.855 -7.595) 7.818 1.862 ( 0.000 -1.855 7.595) 7.818 1.949 ( 0.000 -1.946 -2.873) 3.470 1.949 ( 0.000 -1.946 2.873) 3.470 1.959 ( 0.000 9.816 -7.805) 12.541 1.959 ( 0.000 9.816 7.805) 12.541 2.073 ( 0.000 3.703 -2.081) 4.247 2.073 ( 0.000 3.703 2.081) 4.247 2.456 ( 0.000 -0.136 -1.780) 1.785 2.456 ( 0.000 -0.136 1.780) 1.785 2.507 ( 0.000 -1.042 -1.256) 1.632 2.507 ( 0.000 -1.042 1.256) 1.632 2.793 ( 0.000 3.073 -0.949) 3.216 2.793 ( 0.000 3.073 0.949) 3.216 2.917 ( 0.000 -3.176 -2.130) 3.824 2.917 ( 0.000 -3.176 2.130) 3.824 3.465 ( 0.000 -1.244 -5.240) 5.386 3.465 ( 0.000 -1.244 5.240) 5.386 3.535 ( 0.000 -2.582 -6.206) 6.721 3.535 ( 0.000 -2.582 6.206) 6.721 6.558 ( 0.000 0.715 -1.766) 1.905 6.558 ( 0.000 0.715 1.766) 1.905 6.769 ( 0.000 2.260 -5.232) 5.700 6.769 ( 0.000 2.260 5.232) 5.700 9.287 ( 0.000 -3.299 -1.459) 3.608 9.287 ( 0.000 -3.299 1.459) 3.608 9.388 ( 0.000 -4.988 -0.040) 4.988 9.388 ( 0.000 -4.988 0.040) 4.988 9.570 ( 0.000 2.258 -0.881) 2.424 9.570 ( 0.000 2.258 0.881) 2.424 9.731 ( 0.000 5.624 -1.607) 5.849 9.731 ( 0.000 5.624 1.607) 5.849 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.17 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 5.688 4.699 -7.005) 10.174 1.114 ( 5.688 4.699 7.005) 10.174 1.400 ( 1.346 6.179 -3.983) 7.473 1.400 ( 1.346 6.179 3.983) 7.473 1.793 ( -6.122 -0.348 -5.109) 7.981 1.793 ( -6.122 -0.348 5.109) 7.981 1.908 ( -3.832 -2.963 -2.877) 5.635 1.908 ( -3.832 -2.963 2.877) 5.635 1.980 ( 1.582 9.484 -6.753) 11.749 1.980 ( 1.582 9.484 6.753) 11.749 2.078 ( 0.686 3.138 -1.896) 3.730 2.078 ( 0.686 3.138 1.896) 3.730 2.469 ( 1.634 0.437 -0.329) 1.723 2.469 ( 1.634 0.437 0.329) 1.723 2.563 ( 4.456 -0.717 -1.810) 4.863 2.563 ( 4.456 -0.717 1.810) 4.863 2.824 ( 2.567 1.020 -2.182) 3.520 2.824 ( 2.567 1.020 2.182) 3.520 2.927 ( 1.353 -1.873 -2.588) 3.470 2.927 ( 1.353 -1.873 2.588) 3.470 3.375 ( -7.084 -1.072 -4.731) 8.586 3.375 ( -7.084 -1.072 4.731) 8.586 3.519 ( -2.609 -2.814 -6.307) 7.383 3.519 ( -2.609 -2.814 6.307) 7.383 6.608 ( 4.299 1.024 -2.423) 5.040 6.608 ( 4.299 1.024 2.423) 5.040 6.794 ( 2.134 2.271 -5.038) 5.924 6.794 ( 2.134 2.271 5.038) 5.924 9.291 ( 0.388 -3.446 -1.371) 3.729 9.291 ( 0.388 -3.446 1.371) 3.729 9.385 ( -0.258 -4.777 -0.731) 4.840 9.385 ( -0.258 -4.777 0.731) 4.840 9.585 ( 1.380 2.522 -0.565) 2.930 9.585 ( 1.380 2.522 0.565) 2.930 9.723 ( -0.742 5.557 -1.236) 5.741 9.723 ( -0.742 5.557 1.236) 5.741 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( 8.059 5.041 -4.824) 10.660 1.262 ( 8.059 5.041 4.824) 10.660 1.454 ( 3.652 3.401 -4.063) 6.435 1.454 ( 3.652 3.401 4.063) 6.435 1.640 ( -7.947 2.155 -3.868) 9.097 1.640 ( -7.947 2.155 3.868) 9.097 1.800 ( -6.212 -1.439 -5.506) 8.425 1.800 ( -6.212 -1.439 5.506) 8.425 2.010 ( 1.112 6.359 -3.628) 7.405 2.010 ( 1.112 6.359 3.628) 7.405 2.100 ( 1.199 2.244 -1.898) 3.174 2.100 ( 1.199 2.244 1.898) 3.174 2.516 ( 2.422 0.861 -1.040) 2.773 2.516 ( 2.422 0.861 1.040) 2.773 2.652 ( 3.328 0.360 -1.648) 3.731 2.652 ( 3.328 0.360 1.648) 3.731 2.879 ( 2.736 -1.760 -3.227) 4.582 2.879 ( 2.736 -1.760 3.227) 4.582 2.985 ( 3.690 0.607 -2.899) 4.732 2.985 ( 3.690 0.607 2.899) 4.732 3.221 ( -6.642 -1.641 -5.080) 8.522 3.221 ( -6.642 -1.641 5.080) 8.522 3.427 ( -5.655 -3.014 -6.507) 9.132 3.427 ( -5.655 -3.014 6.507) 9.132 6.705 ( 4.287 1.724 -2.622) 5.313 6.705 ( 4.287 1.724 2.622) 5.313 6.839 ( 1.791 2.299 -3.883) 4.855 6.839 ( 1.791 2.299 3.883) 4.855 9.300 ( 0.407 -3.767 -0.952) 3.907 9.300 ( 0.407 -3.767 0.952) 3.907 9.379 ( -0.287 -4.339 -0.793) 4.420 9.379 ( -0.287 -4.339 0.793) 4.420 9.622 ( 2.112 3.233 -0.185) 3.866 9.622 ( 2.112 3.233 0.185) 3.866 9.701 ( -1.346 5.169 -0.632) 5.378 9.701 ( -1.346 5.169 0.632) 5.378 ======================= Grid point 265 (84/96) ======================= q-point: (-0.50 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( -0.000 4.593 -0.000) 4.593 1.404 ( 0.000 4.593 0.000) 4.593 1.462 ( 0.000 1.740 0.000) 1.740 1.462 ( 0.000 1.740 0.000) 1.740 1.557 ( 0.000 3.779 0.000) 3.779 1.557 ( 0.000 3.779 0.000) 3.779 1.706 ( 0.000 -0.469 0.000) 0.469 1.706 ( 0.000 -0.469 0.000) 0.469 2.022 ( -0.000 4.886 0.000) 4.886 2.022 ( 0.000 4.886 0.000) 4.886 2.114 ( 0.000 1.899 0.000) 1.899 2.114 ( 0.000 1.899 0.000) 1.899 2.546 ( 0.000 0.923 0.000) 0.923 2.546 ( 0.000 0.923 0.000) 0.923 2.685 ( 0.000 0.359 0.000) 0.359 2.685 ( 0.000 0.359 0.000) 0.359 2.926 ( 0.000 -0.489 0.000) 0.489 2.926 ( 0.000 -0.489 0.000) 0.489 3.016 ( 0.000 0.948 -0.000) 0.948 3.016 ( 0.000 0.948 0.000) 0.948 3.161 ( 0.000 -2.934 -0.000) 2.934 3.161 ( 0.000 -2.934 0.000) 2.934 3.343 ( 0.000 -3.119 0.000) 3.119 3.343 ( -0.000 -3.119 0.000) 3.119 6.754 ( 0.000 2.131 0.000) 2.131 6.754 ( 0.000 2.131 0.000) 2.131 6.858 ( 0.000 2.288 -0.000) 2.288 6.858 ( 0.000 2.288 0.000) 2.288 9.305 ( 0.000 -3.955 0.000) 3.955 9.305 ( 0.000 -3.955 0.000) 3.955 9.376 ( -0.000 -4.096 0.000) 4.096 9.376 ( 0.000 -4.096 0.000) 4.096 9.661 ( -0.000 3.723 0.000) 3.723 9.661 ( 0.000 3.723 0.000) 3.723 9.671 ( 0.000 4.813 0.000) 4.813 9.671 ( 0.000 4.813 0.000) 4.813 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 0.000 9.521 -5.307) 10.901 1.200 ( 0.000 9.521 5.307) 10.901 1.533 ( 0.000 6.448 -2.669) 6.978 1.533 ( 0.000 6.448 2.669) 6.978 1.815 ( 0.000 -2.449 -5.830) 6.324 1.815 ( 0.000 -2.449 5.830) 6.324 1.871 ( 0.000 -4.257 -1.281) 4.445 1.871 ( 0.000 -4.257 1.281) 4.445 2.141 ( 0.000 3.879 -1.068) 4.023 2.141 ( 0.000 3.879 1.068) 4.023 2.168 ( 0.000 7.487 -3.959) 8.469 2.168 ( 0.000 7.487 3.959) 8.469 2.474 ( 0.000 1.229 -1.516) 1.952 2.474 ( 0.000 1.229 1.516) 1.952 2.500 ( 0.000 1.251 -0.432) 1.324 2.500 ( 0.000 1.251 0.432) 1.324 2.803 ( 0.000 -5.079 -1.507) 5.298 2.803 ( 0.000 -5.079 1.507) 5.298 2.869 ( 0.000 1.506 -0.308) 1.537 2.869 ( 0.000 1.506 0.308) 1.537 3.432 ( 0.000 -2.186 -5.365) 5.793 3.432 ( 0.000 -2.186 5.365) 5.793 3.492 ( 0.000 -1.328 -3.650) 3.884 3.492 ( 0.000 -1.328 3.650) 3.884 6.572 ( 0.000 0.599 -1.470) 1.588 6.572 ( 0.000 0.599 1.470) 1.588 6.818 ( 0.000 2.328 -3.308) 4.045 6.818 ( 0.000 2.328 3.308) 4.045 9.222 ( 0.000 -3.029 -0.885) 3.156 9.222 ( 0.000 -3.029 0.885) 3.156 9.286 ( 0.000 -4.621 -0.642) 4.665 9.286 ( 0.000 -4.621 0.642) 4.665 9.605 ( 0.000 1.231 -1.057) 1.623 9.605 ( 0.000 1.231 1.057) 1.623 9.850 ( 0.000 5.630 -1.520) 5.832 9.850 ( 0.000 5.630 1.520) 5.832 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.17 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 4.991 8.658 -5.568) 11.440 1.255 ( 4.991 8.658 5.568) 11.440 1.529 ( -0.201 5.887 -2.274) 6.314 1.529 ( -0.201 5.887 2.274) 6.314 1.785 ( -3.473 -0.500 -3.103) 4.684 1.785 ( -3.473 -0.500 3.103) 4.684 1.827 ( -3.188 -4.514 -2.624) 6.117 1.827 ( -3.188 -4.514 2.624) 6.117 2.141 ( -0.089 4.365 -0.817) 4.442 2.141 ( -0.089 4.365 0.817) 4.442 2.165 ( -0.271 6.443 -3.715) 7.442 2.165 ( -0.271 6.443 3.715) 7.442 2.484 ( 1.471 0.551 -0.328) 1.604 2.484 ( 1.471 0.551 0.328) 1.604 2.562 ( 4.893 1.130 -3.549) 6.149 2.562 ( 4.893 1.130 3.549) 6.149 2.796 ( 0.098 -4.386 -2.225) 4.919 2.796 ( 0.098 -4.386 2.225) 4.919 2.912 ( 3.495 0.975 -1.693) 4.004 2.912 ( 3.495 0.975 1.693) 4.004 3.354 ( -6.561 -1.030 -3.507) 7.511 3.354 ( -6.561 -1.030 3.507) 7.511 3.462 ( -3.269 -2.480 -3.155) 5.176 3.462 ( -3.269 -2.480 3.155) 5.176 6.629 ( 4.960 0.967 -1.757) 5.350 6.629 ( 4.960 0.967 1.757) 5.350 6.842 ( 2.101 2.292 -3.199) 4.461 6.842 ( 2.101 2.292 3.199) 4.461 9.224 ( 0.203 -3.057 -0.791) 3.165 9.224 ( 0.203 -3.057 0.791) 3.165 9.286 ( 0.018 -4.548 -0.734) 4.606 9.286 ( 0.018 -4.548 0.734) 4.606 9.627 ( 2.062 1.628 -0.858) 2.764 9.627 ( 2.062 1.628 0.858) 2.764 9.839 ( -1.054 5.448 -1.312) 5.702 9.839 ( -1.054 5.448 1.312) 5.702 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.33 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 6.642 6.373 -5.190) 10.567 1.382 ( 6.642 6.373 5.190) 10.567 1.532 ( 0.406 4.020 -1.011) 4.165 1.532 ( 0.406 4.020 1.011) 4.165 1.687 ( -4.699 1.959 -1.560) 5.324 1.687 ( -4.699 1.959 1.560) 5.324 1.757 ( -3.829 -2.236 -5.301) 6.911 1.757 ( -3.829 -2.236 5.301) 6.911 2.131 ( -0.700 5.211 -0.554) 5.286 2.131 ( -0.700 5.211 0.554) 5.286 2.164 ( 0.146 3.983 -1.911) 4.420 2.164 ( 0.146 3.983 1.911) 4.420 2.528 ( 2.378 -0.069 -0.800) 2.510 2.528 ( 2.378 -0.069 0.800) 2.510 2.651 ( 2.405 -0.732 -2.943) 3.871 2.651 ( 2.405 -0.732 2.943) 3.871 2.838 ( 4.514 -2.053 -2.514) 5.560 2.838 ( 4.514 -2.053 2.514) 5.560 2.997 ( 4.446 0.737 -1.933) 4.903 2.997 ( 4.446 0.737 1.933) 4.903 3.197 ( -7.855 -0.679 -3.441) 8.602 3.197 ( -7.855 -0.679 3.441) 8.602 3.362 ( -5.913 -3.207 -3.665) 7.660 3.362 ( -5.913 -3.207 3.665) 7.660 6.743 ( 5.176 1.902 -1.896) 5.831 6.743 ( 5.176 1.902 1.896) 5.831 6.885 ( 1.583 2.043 -2.602) 3.668 6.885 ( 1.583 2.043 2.602) 3.668 9.229 ( 0.199 -3.113 -0.489) 3.157 9.229 ( 0.199 -3.113 0.489) 3.157 9.286 ( 0.017 -4.393 -0.580) 4.431 9.286 ( 0.017 -4.393 0.580) 4.431 9.683 ( 3.181 2.629 -0.547) 4.163 9.683 ( 3.181 2.629 0.547) 4.163 9.807 ( -2.113 4.830 -0.882) 5.346 9.807 ( -2.113 4.830 0.882) 5.346 ======================= Grid point 279 (88/96) ======================= q-point: (-0.50 0.30 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( -0.000 1.681 -0.000) 1.681 1.496 ( -0.000 1.681 0.000) 1.681 1.506 ( 0.000 5.134 -0.000) 5.134 1.506 ( 0.000 5.134 0.000) 5.134 1.645 ( 0.000 4.399 0.000) 4.399 1.645 ( 0.000 4.399 0.000) 4.399 1.694 ( -0.000 -0.707 0.000) 0.707 1.694 ( 0.000 -0.707 0.000) 0.707 2.123 ( 0.000 4.858 -0.000) 4.858 2.123 ( 0.000 4.858 0.000) 4.858 2.166 ( 0.000 3.276 0.000) 3.276 2.166 ( 0.000 3.276 0.000) 3.276 2.558 ( -0.000 -0.003 0.000) 0.003 2.558 ( 0.000 -0.003 0.000) 0.003 2.667 ( 0.000 -2.466 0.000) 2.466 2.667 ( 0.000 -2.466 0.000) 2.466 2.926 ( 0.000 0.645 0.000) 0.645 2.926 ( 0.000 0.645 0.000) 0.645 3.044 ( 0.000 1.763 -0.000) 1.763 3.044 ( 0.000 1.763 0.000) 1.763 3.103 ( -0.000 -2.588 0.000) 2.588 3.103 ( 0.000 -2.588 0.000) 2.588 3.274 ( 0.000 -3.561 0.000) 3.561 3.274 ( -0.000 -3.561 0.000) 3.561 6.804 ( 0.000 2.676 0.000) 2.676 6.804 ( -0.000 2.676 0.000) 2.676 6.900 ( 0.000 1.620 -0.000) 1.620 6.900 ( 0.000 1.620 0.000) 1.620 9.231 ( 0.000 -3.140 0.000) 3.140 9.231 ( 0.000 -3.140 0.000) 3.140 9.286 ( 0.000 -4.313 0.000) 4.313 9.286 ( 0.000 -4.313 0.000) 4.313 9.741 ( -0.000 3.824 0.000) 3.824 9.741 ( 0.000 3.824 0.000) 3.824 9.761 ( 0.000 3.807 0.000) 3.807 9.761 ( 0.000 3.807 0.000) 3.807 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 0.000 10.384 -1.918) 10.560 1.410 ( 0.000 10.384 1.918) 10.560 1.636 ( 0.000 3.569 -0.825) 3.664 1.636 ( 0.000 3.569 0.825) 3.664 1.760 ( 0.000 -3.345 -3.129) 4.580 1.760 ( 0.000 -3.345 3.129) 4.580 1.781 ( 0.000 -4.262 -0.837) 4.344 1.781 ( 0.000 -4.262 0.837) 4.344 2.186 ( 0.000 1.149 -2.235) 2.513 2.186 ( 0.000 1.149 2.235) 2.513 2.312 ( 0.000 6.753 -2.047) 7.057 2.312 ( 0.000 6.753 2.047) 7.057 2.475 ( 0.000 -0.290 -0.275) 0.400 2.475 ( 0.000 -0.290 0.275) 0.400 2.570 ( 0.000 3.746 -2.249) 4.369 2.570 ( 0.000 3.746 2.249) 4.369 2.663 ( 0.000 -7.547 -2.442) 7.932 2.663 ( 0.000 -7.547 2.442) 7.932 2.909 ( 0.000 1.640 -0.755) 1.806 2.909 ( 0.000 1.640 0.755) 1.806 3.385 ( 0.000 -1.958 -2.838) 3.448 3.385 ( 0.000 -1.958 2.838) 3.448 3.479 ( 0.000 -0.172 -1.581) 1.590 3.479 ( 0.000 -0.172 1.581) 1.590 6.582 ( 0.000 0.322 -0.857) 0.915 6.582 ( 0.000 0.322 0.857) 0.915 6.857 ( 0.000 1.446 -1.554) 2.123 6.857 ( 0.000 1.446 1.554) 2.123 9.165 ( 0.000 -2.366 -0.427) 2.404 9.165 ( 0.000 -2.366 0.427) 2.404 9.215 ( 0.000 -2.175 -0.766) 2.306 9.215 ( 0.000 -2.175 0.766) 2.306 9.622 ( 0.000 0.502 -0.654) 0.825 9.622 ( 0.000 0.502 0.654) 0.825 9.945 ( 0.000 3.380 -0.925) 3.504 9.945 ( 0.000 3.380 0.925) 3.504 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.17 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 2.778 9.037 -3.034) 9.929 1.442 ( 2.778 9.037 3.034) 9.929 1.627 ( -0.720 3.708 -1.288) 3.991 1.627 ( -0.720 3.708 1.288) 3.991 1.734 ( -2.831 -4.405 -1.731) 5.515 1.734 ( -2.831 -4.405 1.731) 5.515 1.765 ( -0.769 -1.768 -1.586) 2.496 1.765 ( -0.769 -1.768 1.586) 2.496 2.196 ( 0.758 1.662 -2.366) 2.989 2.196 ( 0.758 1.662 2.366) 2.989 2.301 ( -1.143 6.426 -2.438) 6.967 2.301 ( -1.143 6.426 2.438) 6.967 2.478 ( 0.570 -0.720 -1.109) 1.440 2.478 ( 0.570 -0.720 1.109) 1.440 2.599 ( 1.571 0.395 -2.139) 2.683 2.599 ( 1.571 0.395 2.139) 2.683 2.686 ( 3.311 -4.467 -2.038) 5.922 2.686 ( 3.311 -4.467 2.038) 5.922 2.942 ( 2.947 1.449 -0.964) 3.422 2.942 ( 2.947 1.449 0.964) 3.422 3.331 ( -5.174 -1.203 -2.113) 5.717 3.331 ( -5.174 -1.203 2.113) 5.717 3.427 ( -4.661 -0.921 -1.103) 4.878 3.427 ( -4.661 -0.921 1.103) 4.878 6.645 ( 5.594 0.583 -0.926) 5.700 6.645 ( 5.594 0.583 0.926) 5.700 6.881 ( 1.965 1.386 -1.509) 2.839 6.881 ( 1.965 1.386 1.509) 2.839 9.169 ( 0.356 -2.224 -0.390) 2.286 9.169 ( 0.356 -2.224 0.390) 2.286 9.214 ( -0.054 -2.279 -0.670) 2.376 9.214 ( -0.054 -2.279 0.670) 2.376 9.651 ( 2.713 0.764 -0.567) 2.875 9.651 ( 2.713 0.764 0.567) 2.875 9.931 ( -1.393 3.250 -0.831) 3.633 9.931 ( -1.393 3.250 0.831) 3.633 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.504 ( 2.617 5.142 -3.472) 6.733 1.504 ( 2.617 5.142 3.472) 6.733 1.609 ( -1.147 2.945 -1.784) 3.630 1.609 ( -1.147 2.945 1.784) 3.630 1.681 ( -1.214 -1.382 -3.054) 3.565 1.681 ( -1.214 -1.382 3.054) 3.565 1.743 ( -1.460 0.048 -2.050) 2.517 1.743 ( -1.460 0.048 2.050) 2.517 2.211 ( 0.673 3.101 -2.404) 3.981 2.211 ( 0.673 3.101 2.404) 3.981 2.269 ( -1.684 5.542 -2.410) 6.274 2.269 ( -1.684 5.542 2.410) 6.274 2.505 ( 1.928 -1.900 -0.920) 2.859 2.505 ( 1.928 -1.900 0.920) 2.859 2.604 ( -0.798 -3.996 -0.232) 4.081 2.604 ( -0.798 -3.996 0.232) 4.081 2.813 ( 8.067 -0.162 -0.703) 8.099 2.813 ( 8.067 -0.162 0.703) 8.099 3.019 ( 4.311 1.290 -1.118) 4.637 3.019 ( 4.311 1.290 1.118) 4.637 3.188 ( -7.990 -0.367 -1.390) 8.119 3.188 ( -7.990 -0.367 1.390) 8.119 3.306 ( -6.544 -1.960 -1.410) 6.976 3.306 ( -6.544 -1.960 1.410) 6.976 6.777 ( 6.260 1.320 -1.027) 6.480 6.777 ( 6.260 1.320 1.027) 6.480 6.917 ( 1.002 1.048 -1.336) 1.972 6.917 ( 1.002 1.048 1.336) 1.972 9.178 ( 0.415 -1.825 -0.240) 1.887 9.178 ( 0.415 -1.825 0.240) 1.887 9.213 ( -0.110 -2.597 -0.398) 2.630 9.213 ( -0.110 -2.597 0.398) 2.630 9.726 ( 4.205 1.428 -0.437) 4.462 9.726 ( 4.205 1.428 0.437) 4.462 9.887 ( -2.858 2.832 -0.626) 4.072 9.887 ( -2.858 2.832 0.626) 4.072 ======================= Grid point 293 (92/96) ======================= q-point: (-0.50 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.534 ( 0.000 2.066 0.000) 2.066 1.534 ( 0.000 2.066 0.000) 2.066 1.589 ( 0.000 1.884 0.000) 1.884 1.589 ( 0.000 1.884 0.000) 1.884 1.686 ( -0.000 0.704 -0.000) 0.704 1.686 ( 0.000 0.704 0.000) 0.704 1.716 ( -0.000 2.086 0.000) 2.086 1.716 ( 0.000 2.086 0.000) 2.086 2.221 ( 0.000 4.804 -0.000) 4.804 2.221 ( -0.000 4.804 0.000) 4.804 2.246 ( -0.000 4.173 0.000) 4.173 2.246 ( 0.000 4.173 0.000) 4.173 2.536 ( -0.000 -2.049 0.000) 2.049 2.536 ( 0.000 -2.049 0.000) 2.049 2.585 ( -0.000 -5.035 0.000) 5.035 2.585 ( 0.000 -5.035 0.000) 5.035 2.955 ( 0.000 2.103 0.000) 2.103 2.955 ( 0.000 2.103 0.000) 2.103 3.049 ( -0.000 -2.012 0.000) 2.012 3.049 ( 0.000 -2.012 0.000) 2.012 3.094 ( 0.000 2.283 0.000) 2.283 3.094 ( 0.000 2.283 0.000) 2.283 3.204 ( -0.000 -3.120 0.000) 3.120 3.204 ( 0.000 -3.120 0.000) 3.120 6.859 ( -0.000 2.518 0.000) 2.518 6.859 ( -0.000 2.518 0.000) 2.518 6.917 ( 0.000 0.049 -0.000) 0.049 6.917 ( 0.000 0.049 0.000) 0.049 9.183 ( 0.000 -1.495 0.000) 1.495 9.183 ( 0.000 -1.495 0.000) 1.495 9.211 ( 0.000 -2.884 0.000) 2.884 9.211 ( 0.000 -2.884 0.000) 2.884 9.807 ( -0.000 2.467 0.000) 2.467 9.807 ( 0.000 2.467 0.000) 2.467 9.821 ( 0.000 1.911 0.000) 1.911 9.821 ( 0.000 1.911 0.000) 1.911 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 0.000 0.000 0.000) 0.000 1.566 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.679 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 -0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 -0.000) 0.000 2.415 ( 0.000 -0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.538 ( 0.000 0.000 -0.000) 0.000 2.538 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 -0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.364 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 -0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.585 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 6.873 ( 0.000 0.000 0.000) 0.000 9.139 ( 0.000 0.000 0.000) 0.000 9.139 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 9.194 ( 0.000 0.000 0.000) 0.000 9.627 ( 0.000 0.000 0.000) 0.000 9.627 ( 0.000 0.000 0.000) 0.000 9.980 ( 0.000 0.000 -0.000) 0.000 9.980 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 305 (94/96) ======================= q-point: ( 0.17 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 0.569 -0.000 0.000) 0.569 1.576 ( 0.569 0.000 0.000) 0.569 1.646 ( -2.020 0.000 0.000) 2.020 1.646 ( -2.020 0.000 0.000) 2.020 1.693 ( 0.845 -0.000 -0.000) 0.845 1.693 ( 0.845 0.000 0.000) 0.845 1.723 ( -0.735 0.000 -0.000) 0.735 1.723 ( -0.735 0.000 0.000) 0.735 2.214 ( 1.483 0.000 0.000) 1.483 2.214 ( 1.483 0.000 0.000) 1.483 2.388 ( -2.148 0.000 0.000) 2.148 2.388 ( -2.148 0.000 0.000) 2.148 2.483 ( 0.014 0.000 0.000) 0.014 2.483 ( 0.014 0.000 0.000) 0.014 2.539 ( 0.010 0.000 -0.000) 0.010 2.539 ( 0.010 0.000 0.000) 0.010 2.669 ( 5.180 0.000 0.000) 5.180 2.669 ( 5.180 0.000 0.000) 5.180 2.959 ( 2.885 0.000 0.000) 2.885 2.959 ( 2.885 0.000 0.000) 2.885 3.316 ( -4.593 0.000 0.000) 4.593 3.316 ( -4.593 0.000 0.000) 4.593 3.419 ( -5.265 0.000 -0.000) 5.265 3.419 ( -5.265 0.000 0.000) 5.265 6.651 ( 5.862 0.000 0.000) 5.862 6.651 ( 5.862 0.000 0.000) 5.862 6.896 ( 1.881 0.000 0.000) 1.881 6.896 ( 1.881 0.000 0.000) 1.881 9.144 ( 0.519 0.000 0.000) 0.519 9.144 ( 0.519 0.000 0.000) 0.519 9.192 ( -0.178 0.000 0.000) 0.178 9.192 ( -0.178 0.000 0.000) 0.178 9.659 ( 2.970 0.000 0.000) 2.970 9.659 ( 2.970 0.000 0.000) 2.970 9.965 ( -1.531 0.000 -0.000) 1.531 9.965 ( -1.531 0.000 0.000) 1.531 ======================= Grid point 309 (95/96) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.309 -0.000 -0.000) 0.309 1.577 ( -0.309 0.000 0.000) 0.309 1.603 ( -1.883 -0.000 0.000) 1.883 1.603 ( -1.883 0.000 0.000) 1.883 1.711 ( 0.770 -0.000 -0.000) 0.770 1.711 ( 0.770 0.000 0.000) 0.770 1.718 ( 0.211 0.000 0.000) 0.211 1.718 ( 0.211 0.000 0.000) 0.211 2.251 ( 2.017 0.000 -0.000) 2.017 2.251 ( 2.017 0.000 0.000) 2.017 2.340 ( -2.305 0.000 0.000) 2.305 2.340 ( -2.305 0.000 0.000) 2.305 2.486 ( 0.557 0.000 0.000) 0.557 2.486 ( 0.557 0.000 0.000) 0.557 2.533 ( -0.769 0.000 -0.000) 0.769 2.533 ( -0.769 0.000 0.000) 0.769 2.816 ( 8.612 0.000 0.000) 8.612 2.816 ( 8.612 0.000 0.000) 8.612 3.036 ( 4.502 0.000 0.000) 4.502 3.036 ( 4.502 0.000 0.000) 4.502 3.182 ( -7.985 0.000 0.000) 7.985 3.182 ( -7.985 0.000 0.000) 7.985 3.287 ( -7.032 0.000 0.000) 7.032 3.287 ( -7.032 0.000 0.000) 7.032 6.792 ( 6.819 0.000 0.000) 6.819 6.792 ( 6.819 0.000 0.000) 6.819 6.928 ( 0.624 0.000 0.000) 0.624 6.928 ( 0.624 0.000 0.000) 0.624 9.158 ( 0.778 0.000 0.000) 0.778 9.158 ( 0.778 0.000 0.000) 0.778 9.186 ( -0.432 0.000 0.000) 0.432 9.186 ( -0.432 0.000 0.000) 0.432 9.740 ( 4.612 0.000 0.000) 4.612 9.740 ( 4.612 0.000 0.000) 4.612 9.917 ( -3.154 0.000 -0.000) 3.154 9.917 ( -3.154 0.000 0.000) 3.154 ======================= Grid point 313 (96/96) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.46e-03 1.46e-03 1.46e-03 1.46e-03 6.10e-05 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( -0.076 -1.925 0.000) 1.927 1.577 ( -0.076 -1.925 0.000) 1.927 1.577 ( 0.076 1.925 0.000) 1.927 1.577 ( 0.076 1.925 0.000) 1.927 1.721 ( -0.006 -1.434 0.000) 1.434 1.721 ( -0.006 -1.434 0.000) 1.434 1.721 ( 0.006 1.434 0.000) 1.434 1.721 ( 0.006 1.434 0.000) 1.434 2.295 ( -1.667 -0.556 0.000) 1.757 2.295 ( -1.667 -0.556 0.000) 1.757 2.295 ( 1.667 0.556 0.000) 1.757 2.295 ( 1.667 0.556 0.000) 1.757 2.508 ( -0.852 -0.748 -0.000) 1.134 2.508 ( -0.852 -0.748 0.000) 1.134 2.508 ( 0.852 0.748 0.000) 1.134 2.508 ( 0.852 0.748 0.000) 1.134 3.003 ( -8.100 -1.106 0.000) 8.175 3.003 ( -8.100 -1.106 0.000) 8.175 3.003 ( 8.100 1.106 0.000) 8.175 3.003 ( 8.100 1.106 0.000) 8.175 3.146 ( -4.730 -1.739 0.000) 5.040 3.146 ( -4.730 -1.739 0.000) 5.040 3.146 ( 4.730 1.739 0.000) 5.040 3.146 ( 4.730 1.739 0.000) 5.040 6.902 ( -2.521 -1.038 0.000) 2.726 6.902 ( -2.521 -1.038 0.000) 2.726 6.902 ( 2.521 1.038 0.000) 2.726 6.902 ( 2.521 1.038 0.000) 2.726 9.174 ( -0.315 -0.616 0.000) 0.692 9.174 ( -0.315 -0.616 0.000) 0.692 9.174 ( 0.315 0.616 0.000) 0.692 9.174 ( 0.315 0.616 0.000) 0.692 9.837 ( -4.418 -0.057 0.000) 4.419 9.837 ( -4.418 -0.057 0.000) 4.419 9.837 ( 4.418 0.057 -0.000) 4.419 9.837 ( 4.418 0.057 0.000) 4.419 =================== 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 3/12960 10.0 422.113 518.723 322.001 0.000 0.000 0.000 3/12960 20.0 69.675 84.796 51.554 0.000 0.000 0.000 3/12960 30.0 30.935 39.195 22.967 0.000 0.000 0.000 3/12960 40.0 19.892 25.815 14.690 0.000 0.000 0.000 3/12960 50.0 14.917 19.496 10.918 0.000 0.000 0.000 3/12960 60.0 12.039 15.739 8.745 0.000 0.000 0.000 3/12960 70.0 10.123 13.211 7.312 0.000 0.000 0.000 3/12960 80.0 8.739 11.382 6.290 0.000 0.000 0.000 3/12960 90.0 7.689 9.997 5.521 0.000 0.000 0.000 3/12960 100.0 6.865 8.912 4.921 0.000 0.000 0.000 3/12960 110.0 6.200 8.039 4.440 0.000 0.000 0.000 3/12960 120.0 5.653 7.323 4.046 0.000 0.000 0.000 3/12960 130.0 5.196 6.724 3.716 0.000 0.000 0.000 3/12960 140.0 4.807 6.217 3.437 0.000 0.000 0.000 3/12960 150.0 4.473 5.781 3.197 0.000 0.000 0.000 3/12960 160.0 4.183 5.403 2.989 0.000 0.000 0.000 3/12960 170.0 3.928 5.072 2.807 0.000 0.000 0.000 3/12960 180.0 3.703 4.780 2.646 0.000 0.000 0.000 3/12960 190.0 3.503 4.520 2.503 0.000 0.000 0.000 3/12960 200.0 3.323 4.287 2.374 0.000 0.000 0.000 3/12960 210.0 3.161 4.077 2.258 0.000 0.000 0.000 3/12960 220.0 3.014 3.887 2.153 0.000 0.000 0.000 3/12960 230.0 2.881 3.714 2.058 0.000 0.000 0.000 3/12960 240.0 2.759 3.556 1.971 0.000 0.000 0.000 3/12960 250.0 2.647 3.410 1.891 0.000 0.000 0.000 3/12960 260.0 2.543 3.277 1.817 0.000 0.000 0.000 3/12960 270.0 2.448 3.153 1.748 0.000 0.000 0.000 3/12960 280.0 2.359 3.039 1.685 0.000 0.000 0.000 3/12960 290.0 2.277 2.933 1.626 0.000 0.000 0.000 3/12960 300.0 2.200 2.834 1.572 0.000 0.000 0.000 3/12960 310.0 2.128 2.741 1.520 0.000 0.000 0.000 3/12960 320.0 2.061 2.654 1.472 0.000 0.000 0.000 3/12960 330.0 1.998 2.573 1.427 0.000 0.000 0.000 3/12960 340.0 1.939 2.497 1.385 0.000 0.000 0.000 3/12960 350.0 1.883 2.424 1.345 0.000 0.000 0.000 3/12960 360.0 1.831 2.357 1.308 0.000 0.000 0.000 3/12960 370.0 1.781 2.292 1.272 0.000 0.000 0.000 3/12960 380.0 1.734 2.231 1.238 0.000 0.000 0.000 3/12960 390.0 1.689 2.174 1.206 0.000 0.000 0.000 3/12960 400.0 1.646 2.119 1.176 0.000 0.000 0.000 3/12960 410.0 1.606 2.067 1.147 0.000 0.000 0.000 3/12960 420.0 1.568 2.018 1.120 0.000 0.000 0.000 3/12960 430.0 1.531 1.970 1.094 0.000 0.000 0.000 3/12960 440.0 1.496 1.925 1.069 0.000 0.000 0.000 3/12960 450.0 1.463 1.882 1.045 0.000 0.000 0.000 3/12960 460.0 1.431 1.841 1.022 0.000 0.000 0.000 3/12960 470.0 1.400 1.802 1.000 0.000 0.000 0.000 3/12960 480.0 1.371 1.764 0.979 0.000 0.000 0.000 3/12960 490.0 1.343 1.728 0.959 0.000 0.000 0.000 3/12960 500.0 1.316 1.693 0.940 0.000 0.000 0.000 3/12960 510.0 1.290 1.660 0.922 0.000 0.000 0.000 3/12960 520.0 1.265 1.628 0.904 0.000 0.000 0.000 3/12960 530.0 1.241 1.597 0.887 0.000 0.000 0.000 3/12960 540.0 1.218 1.568 0.870 0.000 0.000 0.000 3/12960 550.0 1.196 1.539 0.855 0.000 0.000 0.000 3/12960 560.0 1.175 1.511 0.839 0.000 0.000 0.000 3/12960 570.0 1.154 1.485 0.824 0.000 0.000 0.000 3/12960 580.0 1.134 1.459 0.810 0.000 0.000 0.000 3/12960 590.0 1.115 1.434 0.796 0.000 0.000 0.000 3/12960 600.0 1.096 1.410 0.783 0.000 0.000 0.000 3/12960 610.0 1.078 1.387 0.770 0.000 0.000 0.000 3/12960 620.0 1.061 1.365 0.758 0.000 0.000 0.000 3/12960 630.0 1.044 1.343 0.746 0.000 0.000 0.000 3/12960 640.0 1.028 1.322 0.734 0.000 0.000 0.000 3/12960 650.0 1.012 1.302 0.723 0.000 0.000 0.000 3/12960 660.0 0.997 1.282 0.712 0.000 0.000 0.000 3/12960 670.0 0.982 1.263 0.701 0.000 0.000 0.000 3/12960 680.0 0.967 1.244 0.691 0.000 0.000 0.000 3/12960 690.0 0.953 1.226 0.681 0.000 0.000 0.000 3/12960 700.0 0.940 1.209 0.671 0.000 0.000 0.000 3/12960 710.0 0.926 1.192 0.662 0.000 0.000 0.000 3/12960 720.0 0.913 1.175 0.653 0.000 0.000 0.000 3/12960 730.0 0.901 1.159 0.644 0.000 0.000 0.000 3/12960 740.0 0.889 1.143 0.635 0.000 0.000 0.000 3/12960 750.0 0.877 1.128 0.626 0.000 0.000 0.000 3/12960 760.0 0.865 1.113 0.618 0.000 0.000 0.000 3/12960 770.0 0.854 1.099 0.610 0.000 0.000 0.000 3/12960 780.0 0.843 1.085 0.602 0.000 0.000 0.000 3/12960 790.0 0.833 1.071 0.595 0.000 0.000 0.000 3/12960 800.0 0.822 1.057 0.587 0.000 0.000 0.000 3/12960 810.0 0.812 1.044 0.580 0.000 0.000 0.000 3/12960 820.0 0.802 1.032 0.573 0.000 0.000 0.000 3/12960 830.0 0.792 1.019 0.566 0.000 0.000 0.000 3/12960 840.0 0.783 1.007 0.559 0.000 0.000 0.000 3/12960 850.0 0.774 0.995 0.553 0.000 0.000 0.000 3/12960 860.0 0.765 0.984 0.546 0.000 0.000 0.000 3/12960 870.0 0.756 0.972 0.540 0.000 0.000 0.000 3/12960 880.0 0.747 0.961 0.534 0.000 0.000 0.000 3/12960 890.0 0.739 0.950 0.528 0.000 0.000 0.000 3/12960 900.0 0.731 0.940 0.522 0.000 0.000 0.000 3/12960 910.0 0.723 0.930 0.516 0.000 0.000 0.000 3/12960 920.0 0.715 0.919 0.511 0.000 0.000 0.000 3/12960 930.0 0.707 0.910 0.505 0.000 0.000 0.000 3/12960 940.0 0.700 0.900 0.500 0.000 0.000 0.000 3/12960 950.0 0.692 0.890 0.495 0.000 0.000 0.000 3/12960 960.0 0.685 0.881 0.489 0.000 0.000 0.000 3/12960 970.0 0.678 0.872 0.484 0.000 0.000 0.000 3/12960 980.0 0.671 0.863 0.479 0.000 0.000 0.000 3/12960 990.0 0.664 0.854 0.475 0.000 0.000 0.000 3/12960 1000.0 0.658 0.846 0.470 0.000 0.000 0.000 3/12960 Thermal conductivity related properties were written into "kappa-m6106.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:46:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|