----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:47:34]------------------------- 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 7.142022770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631648099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.784294719999998 Atomic positions (fractional): *1 Rb 0.99666500789486 0.75000000000000 0.15491236644568 85.468 *2 Rb 0.86428575163152 0.75000000000000 0.58988792245273 85.468 3 Rb 0.63571424836848 0.25000000000000 0.08988792245273 85.468 4 Rb 0.50333499210514 0.25000000000000 0.65491236644568 85.468 5 Rb 0.49666500789486 0.75000000000000 0.34508763355432 85.468 6 Rb 0.36428575163152 0.75000000000000 0.91011207754727 85.468 7 Rb 0.13571424836848 0.25000000000000 0.41011207754727 85.468 8 Rb 0.00333499210514 0.25000000000000 0.84508763355432 85.468 *9 O 0.74063078990166 0.25000000000000 0.40857459278446 15.999 10 O 0.75936921009834 0.75000000000000 0.90857459278445 15.999 11 O 0.24063078990166 0.25000000000000 0.09142540721554 15.999 12 O 0.25936921009834 0.75000000000000 0.59142540721555 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.142022770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631648099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.784294719999998 Atomic positions (fractional): *1 Rb 0.99666500789486 0.75000000000000 0.15491236644568 85.468 > 1 *2 Rb 0.86428575163152 0.75000000000000 0.58988792245273 85.468 > 2 3 Rb 0.63571424836848 0.25000000000000 0.08988792245273 85.468 > 3 4 Rb 0.50333499210514 0.25000000000000 0.65491236644568 85.468 > 4 5 Rb 0.49666500789486 0.75000000000000 0.34508763355432 85.468 > 5 6 Rb 0.36428575163152 0.75000000000000 0.91011207754727 85.468 > 6 7 Rb 0.13571424836848 0.25000000000000 0.41011207754727 85.468 > 7 8 Rb 0.00333499210514 0.25000000000000 0.84508763355432 85.468 > 8 *9 O 0.74063078990166 0.25000000000000 0.40857459278446 15.999 > 9 10 O 0.75936921009834 0.75000000000000 0.90857459278445 15.999 > 10 11 O 0.24063078990166 0.25000000000000 0.09142540721554 15.999 > 11 12 O 0.25936921009834 0.75000000000000 0.59142540721555 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.284045539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.894944299999993 0.000000000000000 c 0.000000000000000 0.000000000000000 17.568589439999997 Atomic positions (fractional): *1 Rb 0.49833250394743 0.25000000000000 0.07745618322284 85.468 > 1 2 Rb 0.99833250394743 0.25000000000000 0.07745618322284 85.468 > 1 3 Rb 0.49833250394743 0.58333333333333 0.07745618322284 85.468 > 1 4 Rb 0.99833250394743 0.58333333333333 0.07745618322284 85.468 > 1 5 Rb 0.49833250394743 0.91666666666667 0.07745618322284 85.468 > 1 6 Rb 0.99833250394743 0.91666666666667 0.07745618322284 85.468 > 1 7 Rb 0.49833250394743 0.25000000000000 0.57745618322284 85.468 > 1 8 Rb 0.99833250394743 0.25000000000000 0.57745618322284 85.468 > 1 9 Rb 0.49833250394743 0.58333333333333 0.57745618322284 85.468 > 1 10 Rb 0.99833250394743 0.58333333333333 0.57745618322284 85.468 > 1 11 Rb 0.49833250394743 0.91666666666667 0.57745618322284 85.468 > 1 12 Rb 0.99833250394743 0.91666666666667 0.57745618322284 85.468 > 1 *13 Rb 0.43214287581576 0.25000000000000 0.29494396122636 85.468 > 2 14 Rb 0.93214287581576 0.25000000000000 0.29494396122636 85.468 > 2 15 Rb 0.43214287581576 0.58333333333333 0.29494396122636 85.468 > 2 16 Rb 0.93214287581576 0.58333333333333 0.29494396122636 85.468 > 2 17 Rb 0.43214287581576 0.91666666666667 0.29494396122636 85.468 > 2 18 Rb 0.93214287581576 0.91666666666667 0.29494396122636 85.468 > 2 19 Rb 0.43214287581576 0.25000000000000 0.79494396122636 85.468 > 2 20 Rb 0.93214287581576 0.25000000000000 0.79494396122636 85.468 > 2 21 Rb 0.43214287581576 0.58333333333333 0.79494396122636 85.468 > 2 22 Rb 0.93214287581576 0.58333333333333 0.79494396122636 85.468 > 2 23 Rb 0.43214287581576 0.91666666666667 0.79494396122636 85.468 > 2 24 Rb 0.93214287581576 0.91666666666667 0.79494396122636 85.468 > 2 25 Rb 0.31785712418424 0.08333333333333 0.04494396122636 85.468 > 3 26 Rb 0.81785712418424 0.08333333333333 0.04494396122636 85.468 > 3 27 Rb 0.31785712418424 0.41666666666667 0.04494396122636 85.468 > 3 28 Rb 0.81785712418424 0.41666666666667 0.04494396122636 85.468 > 3 29 Rb 0.31785712418424 0.75000000000000 0.04494396122636 85.468 > 3 30 Rb 0.81785712418424 0.75000000000000 0.04494396122636 85.468 > 3 31 Rb 0.31785712418424 0.08333333333333 0.54494396122636 85.468 > 3 32 Rb 0.81785712418424 0.08333333333333 0.54494396122636 85.468 > 3 33 Rb 0.31785712418424 0.41666666666667 0.54494396122636 85.468 > 3 34 Rb 0.81785712418424 0.41666666666667 0.54494396122636 85.468 > 3 35 Rb 0.31785712418424 0.75000000000000 0.54494396122636 85.468 > 3 36 Rb 0.81785712418424 0.75000000000000 0.54494396122636 85.468 > 3 37 Rb 0.25166749605257 0.08333333333333 0.32745618322284 85.468 > 4 38 Rb 0.75166749605257 0.08333333333333 0.32745618322284 85.468 > 4 39 Rb 0.25166749605257 0.41666666666667 0.32745618322284 85.468 > 4 40 Rb 0.75166749605257 0.41666666666667 0.32745618322284 85.468 > 4 41 Rb 0.25166749605257 0.75000000000000 0.32745618322284 85.468 > 4 42 Rb 0.75166749605257 0.75000000000000 0.32745618322284 85.468 > 4 43 Rb 0.25166749605257 0.08333333333333 0.82745618322284 85.468 > 4 44 Rb 0.75166749605257 0.08333333333333 0.82745618322284 85.468 > 4 45 Rb 0.25166749605257 0.41666666666667 0.82745618322284 85.468 > 4 46 Rb 0.75166749605257 0.41666666666667 0.82745618322284 85.468 > 4 47 Rb 0.25166749605257 0.75000000000000 0.82745618322284 85.468 > 4 48 Rb 0.75166749605257 0.75000000000000 0.82745618322284 85.468 > 4 49 Rb 0.24833250394743 0.25000000000000 0.17254381677716 85.468 > 5 50 Rb 0.74833250394743 0.25000000000000 0.17254381677716 85.468 > 5 51 Rb 0.24833250394743 0.58333333333333 0.17254381677716 85.468 > 5 52 Rb 0.74833250394743 0.58333333333333 0.17254381677716 85.468 > 5 53 Rb 0.24833250394743 0.91666666666667 0.17254381677716 85.468 > 5 54 Rb 0.74833250394743 0.91666666666667 0.17254381677716 85.468 > 5 55 Rb 0.24833250394743 0.25000000000000 0.67254381677716 85.468 > 5 56 Rb 0.74833250394743 0.25000000000000 0.67254381677716 85.468 > 5 57 Rb 0.24833250394743 0.58333333333333 0.67254381677716 85.468 > 5 58 Rb 0.74833250394743 0.58333333333333 0.67254381677716 85.468 > 5 59 Rb 0.24833250394743 0.91666666666667 0.67254381677716 85.468 > 5 60 Rb 0.74833250394743 0.91666666666667 0.67254381677716 85.468 > 5 61 Rb 0.18214287581576 0.25000000000000 0.45505603877364 85.468 > 6 62 Rb 0.68214287581576 0.25000000000000 0.45505603877364 85.468 > 6 63 Rb 0.18214287581576 0.58333333333333 0.45505603877364 85.468 > 6 64 Rb 0.68214287581576 0.58333333333333 0.45505603877364 85.468 > 6 65 Rb 0.18214287581576 0.91666666666667 0.45505603877364 85.468 > 6 66 Rb 0.68214287581576 0.91666666666667 0.45505603877364 85.468 > 6 67 Rb 0.18214287581576 0.25000000000000 0.95505603877364 85.468 > 6 68 Rb 0.68214287581576 0.25000000000000 0.95505603877364 85.468 > 6 69 Rb 0.18214287581576 0.58333333333333 0.95505603877364 85.468 > 6 70 Rb 0.68214287581576 0.58333333333333 0.95505603877364 85.468 > 6 71 Rb 0.18214287581576 0.91666666666667 0.95505603877364 85.468 > 6 72 Rb 0.68214287581576 0.91666666666667 0.95505603877364 85.468 > 6 73 Rb 0.06785712418424 0.08333333333333 0.20505603877364 85.468 > 7 74 Rb 0.56785712418424 0.08333333333333 0.20505603877364 85.468 > 7 75 Rb 0.06785712418424 0.41666666666667 0.20505603877364 85.468 > 7 76 Rb 0.56785712418424 0.41666666666667 0.20505603877364 85.468 > 7 77 Rb 0.06785712418424 0.75000000000000 0.20505603877364 85.468 > 7 78 Rb 0.56785712418424 0.75000000000000 0.20505603877364 85.468 > 7 79 Rb 0.06785712418424 0.08333333333333 0.70505603877364 85.468 > 7 80 Rb 0.56785712418424 0.08333333333333 0.70505603877364 85.468 > 7 81 Rb 0.06785712418424 0.41666666666667 0.70505603877364 85.468 > 7 82 Rb 0.56785712418424 0.41666666666667 0.70505603877364 85.468 > 7 83 Rb 0.06785712418424 0.75000000000000 0.70505603877364 85.468 > 7 84 Rb 0.56785712418424 0.75000000000000 0.70505603877364 85.468 > 7 85 Rb 0.00166749605257 0.08333333333333 0.42254381677716 85.468 > 8 86 Rb 0.50166749605257 0.08333333333333 0.42254381677716 85.468 > 8 87 Rb 0.00166749605257 0.41666666666667 0.42254381677716 85.468 > 8 88 Rb 0.50166749605257 0.41666666666667 0.42254381677716 85.468 > 8 89 Rb 0.00166749605257 0.75000000000000 0.42254381677716 85.468 > 8 90 Rb 0.50166749605257 0.75000000000000 0.42254381677716 85.468 > 8 91 Rb 0.00166749605257 0.08333333333333 0.92254381677716 85.468 > 8 92 Rb 0.50166749605257 0.08333333333333 0.92254381677716 85.468 > 8 93 Rb 0.00166749605257 0.41666666666667 0.92254381677716 85.468 > 8 94 Rb 0.50166749605257 0.41666666666667 0.92254381677716 85.468 > 8 95 Rb 0.00166749605257 0.75000000000000 0.92254381677716 85.468 > 8 96 Rb 0.50166749605257 0.75000000000000 0.92254381677716 85.468 > 8 *97 O 0.37031539495083 0.08333333333333 0.20428729639223 15.999 > 9 98 O 0.87031539495083 0.08333333333333 0.20428729639223 15.999 > 9 99 O 0.37031539495083 0.41666666666667 0.20428729639223 15.999 > 9 100 O 0.87031539495083 0.41666666666667 0.20428729639223 15.999 > 9 101 O 0.37031539495083 0.75000000000000 0.20428729639223 15.999 > 9 102 O 0.87031539495083 0.75000000000000 0.20428729639223 15.999 > 9 103 O 0.37031539495083 0.08333333333333 0.70428729639223 15.999 > 9 104 O 0.87031539495083 0.08333333333333 0.70428729639223 15.999 > 9 105 O 0.37031539495083 0.41666666666667 0.70428729639223 15.999 > 9 106 O 0.87031539495083 0.41666666666667 0.70428729639223 15.999 > 9 107 O 0.37031539495083 0.75000000000000 0.70428729639223 15.999 > 9 108 O 0.87031539495083 0.75000000000000 0.70428729639223 15.999 > 9 109 O 0.37968460504917 0.25000000000000 0.45428729639223 15.999 > 10 110 O 0.87968460504917 0.25000000000000 0.45428729639223 15.999 > 10 111 O 0.37968460504917 0.58333333333333 0.45428729639223 15.999 > 10 112 O 0.87968460504917 0.58333333333333 0.45428729639223 15.999 > 10 113 O 0.37968460504917 0.91666666666667 0.45428729639223 15.999 > 10 114 O 0.87968460504917 0.91666666666667 0.45428729639223 15.999 > 10 115 O 0.37968460504917 0.25000000000000 0.95428729639223 15.999 > 10 116 O 0.87968460504917 0.25000000000000 0.95428729639223 15.999 > 10 117 O 0.37968460504917 0.58333333333333 0.95428729639223 15.999 > 10 118 O 0.87968460504917 0.58333333333333 0.95428729639223 15.999 > 10 119 O 0.37968460504917 0.91666666666667 0.95428729639223 15.999 > 10 120 O 0.87968460504917 0.91666666666667 0.95428729639223 15.999 > 10 121 O 0.12031539495083 0.08333333333333 0.04571270360777 15.999 > 11 122 O 0.62031539495083 0.08333333333333 0.04571270360777 15.999 > 11 123 O 0.12031539495083 0.41666666666667 0.04571270360777 15.999 > 11 124 O 0.62031539495083 0.41666666666667 0.04571270360777 15.999 > 11 125 O 0.12031539495083 0.75000000000000 0.04571270360777 15.999 > 11 126 O 0.62031539495083 0.75000000000000 0.04571270360777 15.999 > 11 127 O 0.12031539495083 0.08333333333333 0.54571270360777 15.999 > 11 128 O 0.62031539495083 0.08333333333333 0.54571270360777 15.999 > 11 129 O 0.12031539495083 0.41666666666667 0.54571270360777 15.999 > 11 130 O 0.62031539495083 0.41666666666667 0.54571270360777 15.999 > 11 131 O 0.12031539495083 0.75000000000000 0.54571270360777 15.999 > 11 132 O 0.62031539495083 0.75000000000000 0.54571270360777 15.999 > 11 133 O 0.12968460504917 0.25000000000000 0.29571270360777 15.999 > 12 134 O 0.62968460504917 0.25000000000000 0.29571270360777 15.999 > 12 135 O 0.12968460504917 0.58333333333333 0.29571270360777 15.999 > 12 136 O 0.62968460504917 0.58333333333333 0.29571270360777 15.999 > 12 137 O 0.12968460504917 0.91666666666667 0.29571270360777 15.999 > 12 138 O 0.62968460504917 0.91666666666667 0.29571270360777 15.999 > 12 139 O 0.12968460504917 0.25000000000000 0.79571270360777 15.999 > 12 140 O 0.62968460504917 0.25000000000000 0.79571270360777 15.999 > 12 141 O 0.12968460504917 0.58333333333333 0.79571270360777 15.999 > 12 142 O 0.62968460504917 0.58333333333333 0.79571270360777 15.999 > 12 143 O 0.12968460504917 0.91666666666667 0.79571270360777 15.999 > 12 144 O 0.62968460504917 0.91666666666667 0.79571270360777 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8657616 0.0000000 0.0000000 0.0000000 3.7296140 0.0000000 0.0000000 0.0000000 3.8005961 -------------------------- Born effective charges -------------------------- 1 Rb 1.1598872 0.0000000 0.0787531 0.0000000 1.1997436 0.0000000 0.0640773 0.0000000 1.0948566 2 Rb 1.1340666 0.0000000 0.0314960 0.0000000 0.9794071 0.0000000 0.0093095 0.0000000 1.0824559 3 Rb 1.1340666 0.0000000 -0.0314960 0.0000000 0.9794071 0.0000000 -0.0093095 0.0000000 1.0824559 4 Rb 1.1598872 0.0000000 -0.0787531 0.0000000 1.1997436 0.0000000 -0.0640773 0.0000000 1.0948566 5 Rb 1.1598872 0.0000000 -0.0787531 0.0000000 1.1997436 0.0000000 -0.0640773 0.0000000 1.0948566 6 Rb 1.1340666 0.0000000 -0.0314960 0.0000000 0.9794071 0.0000000 -0.0093095 0.0000000 1.0824559 7 Rb 1.1340666 0.0000000 0.0314960 0.0000000 0.9794071 0.0000000 0.0093095 0.0000000 1.0824559 8 Rb 1.1598872 0.0000000 0.0787531 0.0000000 1.1997436 0.0000000 0.0640773 0.0000000 1.0948566 9 O -2.2939538 0.0000000 0.0112887 0.0000000 -2.1791507 0.0000000 -0.0065338 0.0000000 -2.1773125 10 O -2.2939538 0.0000000 -0.0112887 0.0000000 -2.1791507 0.0000000 0.0065338 0.0000000 -2.1773125 11 O -2.2939538 0.0000000 -0.0112887 0.0000000 -2.1791507 0.0000000 0.0065338 0.0000000 -2.1773125 12 O -2.2939538 0.0000000 0.0112887 0.0000000 -2.1791507 0.0000000 -0.0065338 0.0000000 -2.1773125 ---------------------------------------------------------------------------- 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): 0.004 Solver_block: 100 / 240 - Time: 1.489 Solver_block: 200 / 240 - Time: 1.512 Solver_block: 240 / 240 - Time: 0.678 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.703 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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 23:47:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:47:51]------------------------- 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 7.142022770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631648099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.784294719999998 Atomic positions (fractional): 1 Rb 0.99666500789486 0.75000000000000 0.15491236644568 85.468 2 Rb 0.86428575163152 0.75000000000000 0.58988792245273 85.468 3 Rb 0.63571424836848 0.25000000000000 0.08988792245273 85.468 4 Rb 0.50333499210514 0.25000000000000 0.65491236644568 85.468 5 Rb 0.49666500789486 0.75000000000000 0.34508763355432 85.468 6 Rb 0.36428575163152 0.75000000000000 0.91011207754727 85.468 7 Rb 0.13571424836848 0.25000000000000 0.41011207754727 85.468 8 Rb 0.00333499210514 0.25000000000000 0.84508763355432 85.468 9 O 0.74063078990166 0.25000000000000 0.40857459278446 15.999 10 O 0.75936921009834 0.75000000000000 0.90857459278445 15.999 11 O 0.24063078990166 0.25000000000000 0.09142540721554 15.999 12 O 0.25936921009834 0.75000000000000 0.59142540721555 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.284045539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.894944299999993 0.000000000000000 c 0.000000000000000 0.000000000000000 17.568589439999997 Atomic positions (fractional): 1 Rb 0.49833250394743 0.25000000000000 0.07745618322284 85.468 > 1 2 Rb 0.99833250394743 0.25000000000000 0.07745618322284 85.468 > 1 3 Rb 0.49833250394743 0.58333333333333 0.07745618322284 85.468 > 1 4 Rb 0.99833250394743 0.58333333333333 0.07745618322284 85.468 > 1 5 Rb 0.49833250394743 0.91666666666667 0.07745618322284 85.468 > 1 6 Rb 0.99833250394743 0.91666666666667 0.07745618322284 85.468 > 1 7 Rb 0.49833250394743 0.25000000000000 0.57745618322284 85.468 > 1 8 Rb 0.99833250394743 0.25000000000000 0.57745618322284 85.468 > 1 9 Rb 0.49833250394743 0.58333333333333 0.57745618322284 85.468 > 1 10 Rb 0.99833250394743 0.58333333333333 0.57745618322284 85.468 > 1 11 Rb 0.49833250394743 0.91666666666667 0.57745618322284 85.468 > 1 12 Rb 0.99833250394743 0.91666666666667 0.57745618322284 85.468 > 1 13 Rb 0.43214287581576 0.25000000000000 0.29494396122636 85.468 > 13 14 Rb 0.93214287581576 0.25000000000000 0.29494396122636 85.468 > 13 15 Rb 0.43214287581576 0.58333333333333 0.29494396122636 85.468 > 13 16 Rb 0.93214287581576 0.58333333333333 0.29494396122636 85.468 > 13 17 Rb 0.43214287581576 0.91666666666667 0.29494396122636 85.468 > 13 18 Rb 0.93214287581576 0.91666666666667 0.29494396122636 85.468 > 13 19 Rb 0.43214287581576 0.25000000000000 0.79494396122636 85.468 > 13 20 Rb 0.93214287581576 0.25000000000000 0.79494396122636 85.468 > 13 21 Rb 0.43214287581576 0.58333333333333 0.79494396122636 85.468 > 13 22 Rb 0.93214287581576 0.58333333333333 0.79494396122636 85.468 > 13 23 Rb 0.43214287581576 0.91666666666667 0.79494396122636 85.468 > 13 24 Rb 0.93214287581576 0.91666666666667 0.79494396122636 85.468 > 13 25 Rb 0.31785712418424 0.08333333333333 0.04494396122636 85.468 > 25 26 Rb 0.81785712418424 0.08333333333333 0.04494396122636 85.468 > 25 27 Rb 0.31785712418424 0.41666666666667 0.04494396122636 85.468 > 25 28 Rb 0.81785712418424 0.41666666666667 0.04494396122636 85.468 > 25 29 Rb 0.31785712418424 0.75000000000000 0.04494396122636 85.468 > 25 30 Rb 0.81785712418424 0.75000000000000 0.04494396122636 85.468 > 25 31 Rb 0.31785712418424 0.08333333333333 0.54494396122636 85.468 > 25 32 Rb 0.81785712418424 0.08333333333333 0.54494396122636 85.468 > 25 33 Rb 0.31785712418424 0.41666666666667 0.54494396122636 85.468 > 25 34 Rb 0.81785712418424 0.41666666666667 0.54494396122636 85.468 > 25 35 Rb 0.31785712418424 0.75000000000000 0.54494396122636 85.468 > 25 36 Rb 0.81785712418424 0.75000000000000 0.54494396122636 85.468 > 25 37 Rb 0.25166749605257 0.08333333333333 0.32745618322284 85.468 > 37 38 Rb 0.75166749605257 0.08333333333333 0.32745618322284 85.468 > 37 39 Rb 0.25166749605257 0.41666666666667 0.32745618322284 85.468 > 37 40 Rb 0.75166749605257 0.41666666666667 0.32745618322284 85.468 > 37 41 Rb 0.25166749605257 0.75000000000000 0.32745618322284 85.468 > 37 42 Rb 0.75166749605257 0.75000000000000 0.32745618322284 85.468 > 37 43 Rb 0.25166749605257 0.08333333333333 0.82745618322284 85.468 > 37 44 Rb 0.75166749605257 0.08333333333333 0.82745618322284 85.468 > 37 45 Rb 0.25166749605257 0.41666666666667 0.82745618322284 85.468 > 37 46 Rb 0.75166749605257 0.41666666666667 0.82745618322284 85.468 > 37 47 Rb 0.25166749605257 0.75000000000000 0.82745618322284 85.468 > 37 48 Rb 0.75166749605257 0.75000000000000 0.82745618322284 85.468 > 37 49 Rb 0.24833250394743 0.25000000000000 0.17254381677716 85.468 > 49 50 Rb 0.74833250394743 0.25000000000000 0.17254381677716 85.468 > 49 51 Rb 0.24833250394743 0.58333333333333 0.17254381677716 85.468 > 49 52 Rb 0.74833250394743 0.58333333333333 0.17254381677716 85.468 > 49 53 Rb 0.24833250394743 0.91666666666667 0.17254381677716 85.468 > 49 54 Rb 0.74833250394743 0.91666666666667 0.17254381677716 85.468 > 49 55 Rb 0.24833250394743 0.25000000000000 0.67254381677716 85.468 > 49 56 Rb 0.74833250394743 0.25000000000000 0.67254381677716 85.468 > 49 57 Rb 0.24833250394743 0.58333333333333 0.67254381677716 85.468 > 49 58 Rb 0.74833250394743 0.58333333333333 0.67254381677716 85.468 > 49 59 Rb 0.24833250394743 0.91666666666667 0.67254381677716 85.468 > 49 60 Rb 0.74833250394743 0.91666666666667 0.67254381677716 85.468 > 49 61 Rb 0.18214287581576 0.25000000000000 0.45505603877364 85.468 > 61 62 Rb 0.68214287581576 0.25000000000000 0.45505603877364 85.468 > 61 63 Rb 0.18214287581576 0.58333333333333 0.45505603877364 85.468 > 61 64 Rb 0.68214287581576 0.58333333333333 0.45505603877364 85.468 > 61 65 Rb 0.18214287581576 0.91666666666667 0.45505603877364 85.468 > 61 66 Rb 0.68214287581576 0.91666666666667 0.45505603877364 85.468 > 61 67 Rb 0.18214287581576 0.25000000000000 0.95505603877364 85.468 > 61 68 Rb 0.68214287581576 0.25000000000000 0.95505603877364 85.468 > 61 69 Rb 0.18214287581576 0.58333333333333 0.95505603877364 85.468 > 61 70 Rb 0.68214287581576 0.58333333333333 0.95505603877364 85.468 > 61 71 Rb 0.18214287581576 0.91666666666667 0.95505603877364 85.468 > 61 72 Rb 0.68214287581576 0.91666666666667 0.95505603877364 85.468 > 61 73 Rb 0.06785712418424 0.08333333333333 0.20505603877364 85.468 > 73 74 Rb 0.56785712418424 0.08333333333333 0.20505603877364 85.468 > 73 75 Rb 0.06785712418424 0.41666666666667 0.20505603877364 85.468 > 73 76 Rb 0.56785712418424 0.41666666666667 0.20505603877364 85.468 > 73 77 Rb 0.06785712418424 0.75000000000000 0.20505603877364 85.468 > 73 78 Rb 0.56785712418424 0.75000000000000 0.20505603877364 85.468 > 73 79 Rb 0.06785712418424 0.08333333333333 0.70505603877364 85.468 > 73 80 Rb 0.56785712418424 0.08333333333333 0.70505603877364 85.468 > 73 81 Rb 0.06785712418424 0.41666666666667 0.70505603877364 85.468 > 73 82 Rb 0.56785712418424 0.41666666666667 0.70505603877364 85.468 > 73 83 Rb 0.06785712418424 0.75000000000000 0.70505603877364 85.468 > 73 84 Rb 0.56785712418424 0.75000000000000 0.70505603877364 85.468 > 73 85 Rb 0.00166749605257 0.08333333333333 0.42254381677716 85.468 > 85 86 Rb 0.50166749605257 0.08333333333333 0.42254381677716 85.468 > 85 87 Rb 0.00166749605257 0.41666666666667 0.42254381677716 85.468 > 85 88 Rb 0.50166749605257 0.41666666666667 0.42254381677716 85.468 > 85 89 Rb 0.00166749605257 0.75000000000000 0.42254381677716 85.468 > 85 90 Rb 0.50166749605257 0.75000000000000 0.42254381677716 85.468 > 85 91 Rb 0.00166749605257 0.08333333333333 0.92254381677716 85.468 > 85 92 Rb 0.50166749605257 0.08333333333333 0.92254381677716 85.468 > 85 93 Rb 0.00166749605257 0.41666666666667 0.92254381677716 85.468 > 85 94 Rb 0.50166749605257 0.41666666666667 0.92254381677716 85.468 > 85 95 Rb 0.00166749605257 0.75000000000000 0.92254381677716 85.468 > 85 96 Rb 0.50166749605257 0.75000000000000 0.92254381677716 85.468 > 85 97 O 0.37031539495083 0.08333333333333 0.20428729639223 15.999 > 97 98 O 0.87031539495083 0.08333333333333 0.20428729639223 15.999 > 97 99 O 0.37031539495083 0.41666666666667 0.20428729639223 15.999 > 97 100 O 0.87031539495083 0.41666666666667 0.20428729639223 15.999 > 97 101 O 0.37031539495083 0.75000000000000 0.20428729639223 15.999 > 97 102 O 0.87031539495083 0.75000000000000 0.20428729639223 15.999 > 97 103 O 0.37031539495083 0.08333333333333 0.70428729639223 15.999 > 97 104 O 0.87031539495083 0.08333333333333 0.70428729639223 15.999 > 97 105 O 0.37031539495083 0.41666666666667 0.70428729639223 15.999 > 97 106 O 0.87031539495083 0.41666666666667 0.70428729639223 15.999 > 97 107 O 0.37031539495083 0.75000000000000 0.70428729639223 15.999 > 97 108 O 0.87031539495083 0.75000000000000 0.70428729639223 15.999 > 97 109 O 0.37968460504917 0.25000000000000 0.45428729639223 15.999 > 109 110 O 0.87968460504917 0.25000000000000 0.45428729639223 15.999 > 109 111 O 0.37968460504917 0.58333333333333 0.45428729639223 15.999 > 109 112 O 0.87968460504917 0.58333333333333 0.45428729639223 15.999 > 109 113 O 0.37968460504917 0.91666666666667 0.45428729639223 15.999 > 109 114 O 0.87968460504917 0.91666666666667 0.45428729639223 15.999 > 109 115 O 0.37968460504917 0.25000000000000 0.95428729639223 15.999 > 109 116 O 0.87968460504917 0.25000000000000 0.95428729639223 15.999 > 109 117 O 0.37968460504917 0.58333333333333 0.95428729639223 15.999 > 109 118 O 0.87968460504917 0.58333333333333 0.95428729639223 15.999 > 109 119 O 0.37968460504917 0.91666666666667 0.95428729639223 15.999 > 109 120 O 0.87968460504917 0.91666666666667 0.95428729639223 15.999 > 109 121 O 0.12031539495083 0.08333333333333 0.04571270360777 15.999 > 121 122 O 0.62031539495083 0.08333333333333 0.04571270360777 15.999 > 121 123 O 0.12031539495083 0.41666666666667 0.04571270360777 15.999 > 121 124 O 0.62031539495083 0.41666666666667 0.04571270360777 15.999 > 121 125 O 0.12031539495083 0.75000000000000 0.04571270360777 15.999 > 121 126 O 0.62031539495083 0.75000000000000 0.04571270360777 15.999 > 121 127 O 0.12031539495083 0.08333333333333 0.54571270360777 15.999 > 121 128 O 0.62031539495083 0.08333333333333 0.54571270360777 15.999 > 121 129 O 0.12031539495083 0.41666666666667 0.54571270360777 15.999 > 121 130 O 0.62031539495083 0.41666666666667 0.54571270360777 15.999 > 121 131 O 0.12031539495083 0.75000000000000 0.54571270360777 15.999 > 121 132 O 0.62031539495083 0.75000000000000 0.54571270360777 15.999 > 121 133 O 0.12968460504917 0.25000000000000 0.29571270360777 15.999 > 133 134 O 0.62968460504917 0.25000000000000 0.29571270360777 15.999 > 133 135 O 0.12968460504917 0.58333333333333 0.29571270360777 15.999 > 133 136 O 0.62968460504917 0.58333333333333 0.29571270360777 15.999 > 133 137 O 0.12968460504917 0.91666666666667 0.29571270360777 15.999 > 133 138 O 0.62968460504917 0.91666666666667 0.29571270360777 15.999 > 133 139 O 0.12968460504917 0.25000000000000 0.79571270360777 15.999 > 133 140 O 0.62968460504917 0.25000000000000 0.79571270360777 15.999 > 133 141 O 0.12968460504917 0.58333333333333 0.79571270360777 15.999 > 133 142 O 0.62968460504917 0.58333333333333 0.79571270360777 15.999 > 133 143 O 0.12968460504917 0.91666666666667 0.79571270360777 15.999 > 133 144 O 0.62968460504917 0.91666666666667 0.79571270360777 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.8657616 0.0000000 0.0000000 0.0000000 3.7296140 0.0000000 0.0000000 0.0000000 3.8005961 -------------------------- Born effective charges -------------------------- 1 Rb 1.1598872 0.0000000 0.0787531 0.0000000 1.1997436 0.0000000 0.0640773 0.0000000 1.0948566 2 Rb 1.1340666 0.0000000 0.0314960 0.0000000 0.9794071 0.0000000 0.0093095 0.0000000 1.0824559 3 Rb 1.1340666 0.0000000 -0.0314960 0.0000000 0.9794071 0.0000000 -0.0093095 0.0000000 1.0824559 4 Rb 1.1598872 0.0000000 -0.0787531 0.0000000 1.1997436 0.0000000 -0.0640773 0.0000000 1.0948566 5 Rb 1.1598872 0.0000000 -0.0787531 0.0000000 1.1997436 0.0000000 -0.0640773 0.0000000 1.0948566 6 Rb 1.1340666 0.0000000 -0.0314960 0.0000000 0.9794071 0.0000000 -0.0093095 0.0000000 1.0824559 7 Rb 1.1340666 0.0000000 0.0314960 0.0000000 0.9794071 0.0000000 0.0093095 0.0000000 1.0824559 8 Rb 1.1598872 0.0000000 0.0787531 0.0000000 1.1997436 0.0000000 0.0640773 0.0000000 1.0948566 9 O -2.2939538 0.0000000 0.0112887 0.0000000 -2.1791507 0.0000000 -0.0065338 0.0000000 -2.1773125 10 O -2.2939538 0.0000000 -0.0112887 0.0000000 -2.1791507 0.0000000 0.0065338 0.0000000 -2.1773125 11 O -2.2939538 0.0000000 -0.0112887 0.0000000 -2.1791507 0.0000000 0.0065338 0.0000000 -2.1773125 12 O -2.2939538 0.0000000 0.0112887 0.0000000 -2.1791507 0.0000000 -0.0065338 0.0000000 -2.1773125 ---------------------------------------------------------------------------- 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[ 13, 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 23:48:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:48:07]------------------------- 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 7.142022770000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.631648099999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.784294719999998 Atomic positions (fractional): 1 Rb 0.99666500789486 0.75000000000000 0.15491236644568 85.468 2 Rb 0.86428575163152 0.75000000000000 0.58988792245273 85.468 3 Rb 0.63571424836848 0.25000000000000 0.08988792245273 85.468 4 Rb 0.50333499210514 0.25000000000000 0.65491236644568 85.468 5 Rb 0.49666500789486 0.75000000000000 0.34508763355432 85.468 6 Rb 0.36428575163152 0.75000000000000 0.91011207754727 85.468 7 Rb 0.13571424836848 0.25000000000000 0.41011207754727 85.468 8 Rb 0.00333499210514 0.25000000000000 0.84508763355432 85.468 9 O 0.74063078990166 0.25000000000000 0.40857459278446 15.999 10 O 0.75936921009834 0.75000000000000 0.90857459278445 15.999 11 O 0.24063078990166 0.25000000000000 0.09142540721554 15.999 12 O 0.25936921009834 0.75000000000000 0.59142540721555 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.284045539999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.894944299999993 0.000000000000000 c 0.000000000000000 0.000000000000000 17.568589439999997 Atomic positions (fractional): 1 Rb 0.49833250394743 0.25000000000000 0.07745618322284 85.468 > 1 2 Rb 0.99833250394743 0.25000000000000 0.07745618322284 85.468 > 1 3 Rb 0.49833250394743 0.58333333333333 0.07745618322284 85.468 > 1 4 Rb 0.99833250394743 0.58333333333333 0.07745618322284 85.468 > 1 5 Rb 0.49833250394743 0.91666666666667 0.07745618322284 85.468 > 1 6 Rb 0.99833250394743 0.91666666666667 0.07745618322284 85.468 > 1 7 Rb 0.49833250394743 0.25000000000000 0.57745618322284 85.468 > 1 8 Rb 0.99833250394743 0.25000000000000 0.57745618322284 85.468 > 1 9 Rb 0.49833250394743 0.58333333333333 0.57745618322284 85.468 > 1 10 Rb 0.99833250394743 0.58333333333333 0.57745618322284 85.468 > 1 11 Rb 0.49833250394743 0.91666666666667 0.57745618322284 85.468 > 1 12 Rb 0.99833250394743 0.91666666666667 0.57745618322284 85.468 > 1 13 Rb 0.43214287581576 0.25000000000000 0.29494396122636 85.468 > 13 14 Rb 0.93214287581576 0.25000000000000 0.29494396122636 85.468 > 13 15 Rb 0.43214287581576 0.58333333333333 0.29494396122636 85.468 > 13 16 Rb 0.93214287581576 0.58333333333333 0.29494396122636 85.468 > 13 17 Rb 0.43214287581576 0.91666666666667 0.29494396122636 85.468 > 13 18 Rb 0.93214287581576 0.91666666666667 0.29494396122636 85.468 > 13 19 Rb 0.43214287581576 0.25000000000000 0.79494396122636 85.468 > 13 20 Rb 0.93214287581576 0.25000000000000 0.79494396122636 85.468 > 13 21 Rb 0.43214287581576 0.58333333333333 0.79494396122636 85.468 > 13 22 Rb 0.93214287581576 0.58333333333333 0.79494396122636 85.468 > 13 23 Rb 0.43214287581576 0.91666666666667 0.79494396122636 85.468 > 13 24 Rb 0.93214287581576 0.91666666666667 0.79494396122636 85.468 > 13 25 Rb 0.31785712418424 0.08333333333333 0.04494396122636 85.468 > 25 26 Rb 0.81785712418424 0.08333333333333 0.04494396122636 85.468 > 25 27 Rb 0.31785712418424 0.41666666666667 0.04494396122636 85.468 > 25 28 Rb 0.81785712418424 0.41666666666667 0.04494396122636 85.468 > 25 29 Rb 0.31785712418424 0.75000000000000 0.04494396122636 85.468 > 25 30 Rb 0.81785712418424 0.75000000000000 0.04494396122636 85.468 > 25 31 Rb 0.31785712418424 0.08333333333333 0.54494396122636 85.468 > 25 32 Rb 0.81785712418424 0.08333333333333 0.54494396122636 85.468 > 25 33 Rb 0.31785712418424 0.41666666666667 0.54494396122636 85.468 > 25 34 Rb 0.81785712418424 0.41666666666667 0.54494396122636 85.468 > 25 35 Rb 0.31785712418424 0.75000000000000 0.54494396122636 85.468 > 25 36 Rb 0.81785712418424 0.75000000000000 0.54494396122636 85.468 > 25 37 Rb 0.25166749605257 0.08333333333333 0.32745618322284 85.468 > 37 38 Rb 0.75166749605257 0.08333333333333 0.32745618322284 85.468 > 37 39 Rb 0.25166749605257 0.41666666666667 0.32745618322284 85.468 > 37 40 Rb 0.75166749605257 0.41666666666667 0.32745618322284 85.468 > 37 41 Rb 0.25166749605257 0.75000000000000 0.32745618322284 85.468 > 37 42 Rb 0.75166749605257 0.75000000000000 0.32745618322284 85.468 > 37 43 Rb 0.25166749605257 0.08333333333333 0.82745618322284 85.468 > 37 44 Rb 0.75166749605257 0.08333333333333 0.82745618322284 85.468 > 37 45 Rb 0.25166749605257 0.41666666666667 0.82745618322284 85.468 > 37 46 Rb 0.75166749605257 0.41666666666667 0.82745618322284 85.468 > 37 47 Rb 0.25166749605257 0.75000000000000 0.82745618322284 85.468 > 37 48 Rb 0.75166749605257 0.75000000000000 0.82745618322284 85.468 > 37 49 Rb 0.24833250394743 0.25000000000000 0.17254381677716 85.468 > 49 50 Rb 0.74833250394743 0.25000000000000 0.17254381677716 85.468 > 49 51 Rb 0.24833250394743 0.58333333333333 0.17254381677716 85.468 > 49 52 Rb 0.74833250394743 0.58333333333333 0.17254381677716 85.468 > 49 53 Rb 0.24833250394743 0.91666666666667 0.17254381677716 85.468 > 49 54 Rb 0.74833250394743 0.91666666666667 0.17254381677716 85.468 > 49 55 Rb 0.24833250394743 0.25000000000000 0.67254381677716 85.468 > 49 56 Rb 0.74833250394743 0.25000000000000 0.67254381677716 85.468 > 49 57 Rb 0.24833250394743 0.58333333333333 0.67254381677716 85.468 > 49 58 Rb 0.74833250394743 0.58333333333333 0.67254381677716 85.468 > 49 59 Rb 0.24833250394743 0.91666666666667 0.67254381677716 85.468 > 49 60 Rb 0.74833250394743 0.91666666666667 0.67254381677716 85.468 > 49 61 Rb 0.18214287581576 0.25000000000000 0.45505603877364 85.468 > 61 62 Rb 0.68214287581576 0.25000000000000 0.45505603877364 85.468 > 61 63 Rb 0.18214287581576 0.58333333333333 0.45505603877364 85.468 > 61 64 Rb 0.68214287581576 0.58333333333333 0.45505603877364 85.468 > 61 65 Rb 0.18214287581576 0.91666666666667 0.45505603877364 85.468 > 61 66 Rb 0.68214287581576 0.91666666666667 0.45505603877364 85.468 > 61 67 Rb 0.18214287581576 0.25000000000000 0.95505603877364 85.468 > 61 68 Rb 0.68214287581576 0.25000000000000 0.95505603877364 85.468 > 61 69 Rb 0.18214287581576 0.58333333333333 0.95505603877364 85.468 > 61 70 Rb 0.68214287581576 0.58333333333333 0.95505603877364 85.468 > 61 71 Rb 0.18214287581576 0.91666666666667 0.95505603877364 85.468 > 61 72 Rb 0.68214287581576 0.91666666666667 0.95505603877364 85.468 > 61 73 Rb 0.06785712418424 0.08333333333333 0.20505603877364 85.468 > 73 74 Rb 0.56785712418424 0.08333333333333 0.20505603877364 85.468 > 73 75 Rb 0.06785712418424 0.41666666666667 0.20505603877364 85.468 > 73 76 Rb 0.56785712418424 0.41666666666667 0.20505603877364 85.468 > 73 77 Rb 0.06785712418424 0.75000000000000 0.20505603877364 85.468 > 73 78 Rb 0.56785712418424 0.75000000000000 0.20505603877364 85.468 > 73 79 Rb 0.06785712418424 0.08333333333333 0.70505603877364 85.468 > 73 80 Rb 0.56785712418424 0.08333333333333 0.70505603877364 85.468 > 73 81 Rb 0.06785712418424 0.41666666666667 0.70505603877364 85.468 > 73 82 Rb 0.56785712418424 0.41666666666667 0.70505603877364 85.468 > 73 83 Rb 0.06785712418424 0.75000000000000 0.70505603877364 85.468 > 73 84 Rb 0.56785712418424 0.75000000000000 0.70505603877364 85.468 > 73 85 Rb 0.00166749605257 0.08333333333333 0.42254381677716 85.468 > 85 86 Rb 0.50166749605257 0.08333333333333 0.42254381677716 85.468 > 85 87 Rb 0.00166749605257 0.41666666666667 0.42254381677716 85.468 > 85 88 Rb 0.50166749605257 0.41666666666667 0.42254381677716 85.468 > 85 89 Rb 0.00166749605257 0.75000000000000 0.42254381677716 85.468 > 85 90 Rb 0.50166749605257 0.75000000000000 0.42254381677716 85.468 > 85 91 Rb 0.00166749605257 0.08333333333333 0.92254381677716 85.468 > 85 92 Rb 0.50166749605257 0.08333333333333 0.92254381677716 85.468 > 85 93 Rb 0.00166749605257 0.41666666666667 0.92254381677716 85.468 > 85 94 Rb 0.50166749605257 0.41666666666667 0.92254381677716 85.468 > 85 95 Rb 0.00166749605257 0.75000000000000 0.92254381677716 85.468 > 85 96 Rb 0.50166749605257 0.75000000000000 0.92254381677716 85.468 > 85 97 O 0.37031539495083 0.08333333333333 0.20428729639223 15.999 > 97 98 O 0.87031539495083 0.08333333333333 0.20428729639223 15.999 > 97 99 O 0.37031539495083 0.41666666666667 0.20428729639223 15.999 > 97 100 O 0.87031539495083 0.41666666666667 0.20428729639223 15.999 > 97 101 O 0.37031539495083 0.75000000000000 0.20428729639223 15.999 > 97 102 O 0.87031539495083 0.75000000000000 0.20428729639223 15.999 > 97 103 O 0.37031539495083 0.08333333333333 0.70428729639223 15.999 > 97 104 O 0.87031539495083 0.08333333333333 0.70428729639223 15.999 > 97 105 O 0.37031539495083 0.41666666666667 0.70428729639223 15.999 > 97 106 O 0.87031539495083 0.41666666666667 0.70428729639223 15.999 > 97 107 O 0.37031539495083 0.75000000000000 0.70428729639223 15.999 > 97 108 O 0.87031539495083 0.75000000000000 0.70428729639223 15.999 > 97 109 O 0.37968460504917 0.25000000000000 0.45428729639223 15.999 > 109 110 O 0.87968460504917 0.25000000000000 0.45428729639223 15.999 > 109 111 O 0.37968460504917 0.58333333333333 0.45428729639223 15.999 > 109 112 O 0.87968460504917 0.58333333333333 0.45428729639223 15.999 > 109 113 O 0.37968460504917 0.91666666666667 0.45428729639223 15.999 > 109 114 O 0.87968460504917 0.91666666666667 0.45428729639223 15.999 > 109 115 O 0.37968460504917 0.25000000000000 0.95428729639223 15.999 > 109 116 O 0.87968460504917 0.25000000000000 0.95428729639223 15.999 > 109 117 O 0.37968460504917 0.58333333333333 0.95428729639223 15.999 > 109 118 O 0.87968460504917 0.58333333333333 0.95428729639223 15.999 > 109 119 O 0.37968460504917 0.91666666666667 0.95428729639223 15.999 > 109 120 O 0.87968460504917 0.91666666666667 0.95428729639223 15.999 > 109 121 O 0.12031539495083 0.08333333333333 0.04571270360777 15.999 > 121 122 O 0.62031539495083 0.08333333333333 0.04571270360777 15.999 > 121 123 O 0.12031539495083 0.41666666666667 0.04571270360777 15.999 > 121 124 O 0.62031539495083 0.41666666666667 0.04571270360777 15.999 > 121 125 O 0.12031539495083 0.75000000000000 0.04571270360777 15.999 > 121 126 O 0.62031539495083 0.75000000000000 0.04571270360777 15.999 > 121 127 O 0.12031539495083 0.08333333333333 0.54571270360777 15.999 > 121 128 O 0.62031539495083 0.08333333333333 0.54571270360777 15.999 > 121 129 O 0.12031539495083 0.41666666666667 0.54571270360777 15.999 > 121 130 O 0.62031539495083 0.41666666666667 0.54571270360777 15.999 > 121 131 O 0.12031539495083 0.75000000000000 0.54571270360777 15.999 > 121 132 O 0.62031539495083 0.75000000000000 0.54571270360777 15.999 > 121 133 O 0.12968460504917 0.25000000000000 0.29571270360777 15.999 > 133 134 O 0.62968460504917 0.25000000000000 0.29571270360777 15.999 > 133 135 O 0.12968460504917 0.58333333333333 0.29571270360777 15.999 > 133 136 O 0.62968460504917 0.58333333333333 0.29571270360777 15.999 > 133 137 O 0.12968460504917 0.91666666666667 0.29571270360777 15.999 > 133 138 O 0.62968460504917 0.91666666666667 0.29571270360777 15.999 > 133 139 O 0.12968460504917 0.25000000000000 0.79571270360777 15.999 > 133 140 O 0.62968460504917 0.25000000000000 0.79571270360777 15.999 > 133 141 O 0.12968460504917 0.58333333333333 0.79571270360777 15.999 > 133 142 O 0.62968460504917 0.58333333333333 0.79571270360777 15.999 > 133 143 O 0.12968460504917 0.91666666666667 0.79571270360777 15.999 > 133 144 O 0.62968460504917 0.91666666666667 0.79571270360777 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.8657616 0.0000000 0.0000000 0.0000000 3.7296140 0.0000000 0.0000000 0.0000000 3.8005961 -------------------------- Born effective charges -------------------------- 1 Rb 1.1598872 0.0000000 0.0787531 0.0000000 1.1997436 0.0000000 0.0640773 0.0000000 1.0948566 2 Rb 1.1340666 0.0000000 0.0314960 0.0000000 0.9794071 0.0000000 0.0093095 0.0000000 1.0824559 3 Rb 1.1340666 0.0000000 -0.0314960 0.0000000 0.9794071 0.0000000 -0.0093095 0.0000000 1.0824559 4 Rb 1.1598872 0.0000000 -0.0787531 0.0000000 1.1997436 0.0000000 -0.0640773 0.0000000 1.0948566 5 Rb 1.1598872 0.0000000 -0.0787531 0.0000000 1.1997436 0.0000000 -0.0640773 0.0000000 1.0948566 6 Rb 1.1340666 0.0000000 -0.0314960 0.0000000 0.9794071 0.0000000 -0.0093095 0.0000000 1.0824559 7 Rb 1.1340666 0.0000000 0.0314960 0.0000000 0.9794071 0.0000000 0.0093095 0.0000000 1.0824559 8 Rb 1.1598872 0.0000000 0.0787531 0.0000000 1.1997436 0.0000000 0.0640773 0.0000000 1.0948566 9 O -2.2939538 0.0000000 0.0112887 0.0000000 -2.1791507 0.0000000 -0.0065338 0.0000000 -2.1773125 10 O -2.2939538 0.0000000 -0.0112887 0.0000000 -2.1791507 0.0000000 0.0065338 0.0000000 -2.1773125 11 O -2.2939538 0.0000000 -0.0112887 0.0000000 -2.1791507 0.0000000 0.0065338 0.0000000 -2.1773125 12 O -2.2939538 0.0000000 0.0112887 0.0000000 -2.1791507 0.0000000 -0.0065338 0.0000000 -2.1773125 ---------------------------------------------------------------------------- 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 ... [ 7 11 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: 0.63, Number of G-points: 303, Lambda: 0.13 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-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 1.131 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.855 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.343 ( 0.000 0.000 0.000) 0.000 2.348 ( 0.000 0.000 0.000) 0.000 2.746 ( 0.000 0.000 0.000) 0.000 2.999 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.003 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.578 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 4.072 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.574 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 5.392 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.531 ( 0.000 0.000 0.000) 0.000 6.147 ( 0.000 0.000 0.000) 0.000 6.508 ( 0.000 0.000 0.000) 0.000 6.894 ( 0.000 0.000 0.000) 0.000 8.342 ( 0.000 0.000 0.000) 0.000 8.384 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/96) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.215 ( 10.072 0.000 0.000) 10.072 0.363 ( 17.954 0.000 0.000) 17.954 0.622 ( 30.875 0.000 0.000) 30.875 1.108 ( -1.077 0.000 0.000) 1.077 1.453 ( -10.899 0.000 0.000) 10.899 1.540 ( -1.613 0.000 0.000) 1.613 1.791 ( 1.317 0.000 0.000) 1.317 1.932 ( 6.683 0.000 0.000) 6.683 1.937 ( 0.253 0.000 0.000) 0.253 1.983 ( -7.953 0.000 0.000) 7.953 2.164 ( -6.118 0.000 0.000) 6.118 2.374 ( 1.961 0.000 0.000) 1.961 2.573 ( 11.008 0.000 0.000) 11.008 2.711 ( -3.310 0.000 0.000) 3.310 2.949 ( -5.778 0.000 0.000) 5.778 2.998 ( 0.208 0.000 0.000) 0.208 3.051 ( 4.626 0.000 0.000) 4.626 3.083 ( -10.552 0.000 0.000) 10.552 3.307 ( -6.097 0.000 0.000) 6.097 3.422 ( -9.049 0.000 0.000) 9.049 3.453 ( 0.107 0.000 0.000) 0.107 3.534 ( -3.931 0.000 0.000) 3.931 3.648 ( 2.253 0.000 0.000) 2.253 3.709 ( 1.261 0.000 0.000) 1.261 4.087 ( 1.542 0.000 0.000) 1.542 4.491 ( 1.117 0.000 0.000) 1.117 4.529 ( -3.572 0.000 0.000) 3.572 4.619 ( 0.495 0.000 0.000) 0.495 5.391 ( -0.166 0.000 0.000) 0.166 5.430 ( -7.977 0.000 0.000) 7.977 6.051 ( -5.036 0.000 0.000) 5.036 6.439 ( -6.450 0.000 0.000) 6.450 7.217 ( 25.392 0.000 0.000) 25.392 8.329 ( 2.070 0.000 0.000) 2.070 8.413 ( 6.820 0.000 0.000) 6.820 9.309 ( -2.607 0.000 0.000) 2.607 ======================= Grid point 2 (3/96) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( 10.217 0.000 0.000) 10.217 0.714 ( 16.962 0.000 0.000) 16.962 1.135 ( 4.161 0.000 0.000) 4.161 1.212 ( -8.943 0.000 0.000) 8.943 1.231 ( 25.426 0.000 0.000) 25.426 1.472 ( -5.676 0.000 0.000) 5.676 1.627 ( -11.466 0.000 0.000) 11.466 1.943 ( 0.317 0.000 0.000) 0.317 2.018 ( 5.824 0.000 0.000) 5.824 2.043 ( -5.194 0.000 0.000) 5.194 2.074 ( 6.210 0.000 0.000) 6.210 2.413 ( 2.083 0.000 0.000) 2.083 2.628 ( -4.676 0.000 0.000) 4.676 2.722 ( 3.126 0.000 0.000) 3.126 2.749 ( -14.661 0.000 0.000) 14.661 2.866 ( -10.222 0.000 0.000) 10.222 3.016 ( 0.473 0.000 0.000) 0.473 3.110 ( -10.899 0.000 0.000) 10.899 3.164 ( 6.246 0.000 0.000) 6.246 3.249 ( -5.821 0.000 0.000) 5.821 3.441 ( -1.586 0.000 0.000) 1.586 3.445 ( -4.371 0.000 0.000) 4.371 3.677 ( 0.975 0.000 0.000) 0.975 3.740 ( 0.880 0.000 0.000) 0.880 4.138 ( 3.549 0.000 0.000) 3.549 4.442 ( -4.954 0.000 0.000) 4.954 4.521 ( 1.811 0.000 0.000) 1.811 4.617 ( -0.662 0.000 0.000) 0.662 5.305 ( -3.307 0.000 0.000) 3.307 5.381 ( -1.011 0.000 0.000) 1.011 5.998 ( -0.596 0.000 0.000) 0.596 6.278 ( -8.786 0.000 0.000) 8.786 7.731 ( 23.800 0.000 0.000) 23.800 8.361 ( 0.385 0.000 0.000) 0.385 8.597 ( 11.135 0.000 0.000) 11.135 9.224 ( -6.031 0.000 0.000) 6.031 ======================= Grid point 3 (4/96) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 13.544 0.000 0.000) 13.544 0.935 ( -14.580 0.000 0.000) 14.580 1.035 ( 14.987 0.000 0.000) 14.987 1.257 ( 7.307 0.000 0.000) 7.307 1.302 ( -11.270 0.000 0.000) 11.270 1.416 ( -8.706 0.000 0.000) 8.706 1.797 ( 25.690 0.000 0.000) 25.690 1.950 ( 0.500 0.000 0.000) 0.500 1.972 ( -1.971 0.000 0.000) 1.971 2.121 ( -3.549 0.000 0.000) 3.549 2.137 ( 6.352 0.000 0.000) 6.352 2.383 ( -19.815 0.000 0.000) 19.815 2.463 ( 3.037 0.000 0.000) 3.037 2.536 ( -4.243 0.000 0.000) 4.243 2.727 ( -2.705 0.000 0.000) 2.705 2.728 ( -1.172 0.000 0.000) 1.172 2.948 ( -4.377 0.000 0.000) 4.377 2.952 ( -4.215 0.000 0.000) 4.215 3.267 ( 4.935 0.000 0.000) 4.935 3.286 ( 5.724 0.000 0.000) 5.724 3.362 ( -4.243 0.000 0.000) 4.243 3.385 ( -3.972 0.000 0.000) 3.972 3.699 ( 1.401 0.000 0.000) 1.401 3.731 ( -1.470 0.000 0.000) 1.470 4.226 ( 5.143 0.000 0.000) 5.143 4.335 ( -5.583 0.000 0.000) 5.583 4.560 ( 1.931 0.000 0.000) 1.931 4.595 ( -1.519 0.000 0.000) 1.519 5.298 ( 1.845 0.000 0.000) 1.845 5.347 ( -2.399 0.000 0.000) 2.399 6.020 ( 2.907 0.000 0.000) 2.907 6.117 ( -6.746 0.000 0.000) 6.746 8.120 ( 14.581 0.000 0.000) 14.581 8.317 ( -5.482 0.000 0.000) 5.482 8.837 ( 12.259 0.000 0.000) 12.259 9.064 ( -9.948 0.000 0.000) 9.948 ======================= Grid point 7 (5/96) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 18.122 0.000) 18.122 0.358 ( 0.000 17.977 0.000) 17.977 0.552 ( 0.000 27.088 0.000) 27.088 1.177 ( 0.000 4.596 0.000) 4.596 1.514 ( 0.000 -4.051 0.000) 4.051 1.609 ( 0.000 -5.469 0.000) 5.469 1.620 ( 0.000 -0.509 0.000) 0.509 1.793 ( 0.000 -5.285 0.000) 5.285 1.822 ( 0.000 -4.652 0.000) 4.652 2.184 ( 0.000 1.767 0.000) 1.767 2.287 ( 0.000 3.418 0.000) 3.418 2.344 ( 0.000 -0.665 0.000) 0.665 2.520 ( 0.000 12.930 0.000) 12.930 2.784 ( 0.000 -9.166 0.000) 9.166 2.965 ( 0.000 -4.769 0.000) 4.769 3.076 ( 0.000 6.927 0.000) 6.927 3.096 ( 0.000 4.808 0.000) 4.808 3.221 ( 0.000 -0.563 0.000) 0.563 3.321 ( 0.000 1.828 0.000) 1.828 3.525 ( 0.000 -2.718 0.000) 2.718 3.548 ( 0.000 -2.905 0.000) 2.905 3.567 ( 0.000 7.682 0.000) 7.682 3.588 ( 0.000 0.413 0.000) 0.413 3.708 ( 0.000 0.413 0.000) 0.413 4.231 ( 0.000 18.400 0.000) 18.400 4.628 ( 0.000 2.023 0.000) 2.023 4.658 ( 0.000 7.043 0.000) 7.043 5.365 ( 0.000 -2.719 0.000) 2.719 5.420 ( 0.000 -0.965 0.000) 0.965 5.552 ( 0.000 2.735 0.000) 2.735 6.121 ( 0.000 -2.449 0.000) 2.449 6.492 ( 0.000 -1.438 0.000) 1.438 6.899 ( 0.000 0.378 0.000) 0.378 8.241 ( 0.000 -10.069 0.000) 10.069 8.287 ( 0.000 -9.670 0.000) 9.670 8.465 ( 0.000 -2.629 0.000) 2.629 ======================= Grid point 8 (6/96) ======================= q-point: ( 0.14 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 5.238 15.375 0.000) 16.243 0.419 ( 10.906 9.034 0.000) 14.162 0.866 ( 22.855 18.579 0.000) 29.454 1.152 ( -1.371 4.430 0.000) 4.637 1.449 ( -9.507 1.132 0.000) 9.574 1.512 ( -0.810 -2.974 0.000) 3.083 1.641 ( -2.601 -10.653 0.000) 10.966 1.849 ( 4.908 -6.483 0.000) 8.131 1.916 ( 7.055 0.318 0.000) 7.062 2.029 ( -9.014 2.586 0.000) 9.378 2.191 ( -6.195 0.886 0.000) 6.258 2.400 ( 2.587 1.630 0.000) 3.057 2.658 ( 3.775 4.105 0.000) 5.577 2.760 ( 2.377 0.761 0.000) 2.496 2.985 ( 0.660 -5.854 0.000) 5.891 3.021 ( -5.984 6.707 0.000) 8.989 3.055 ( -3.185 5.155 0.000) 6.060 3.117 ( -6.490 2.849 0.000) 7.088 3.312 ( -3.614 1.463 0.000) 3.898 3.400 ( -8.922 -2.143 0.000) 9.176 3.507 ( -3.226 -2.143 0.000) 3.873 3.550 ( -1.472 6.099 0.000) 6.275 3.623 ( 1.423 -0.524 0.000) 1.517 3.696 ( -0.568 -0.859 0.000) 1.030 4.261 ( 2.603 18.491 0.000) 18.673 4.582 ( -3.196 4.655 0.000) 5.647 4.693 ( 1.953 6.339 0.000) 6.633 4.907 ( -21.924 23.661 0.000) 32.257 5.365 ( -0.153 -2.659 0.000) 2.663 5.442 ( -8.958 1.609 0.000) 9.101 6.034 ( -4.391 -1.586 0.000) 4.669 6.434 ( -5.491 -0.372 0.000) 5.504 7.208 ( 24.301 -0.886 0.000) 24.317 8.194 ( 0.631 -12.998 0.000) 13.013 8.312 ( 6.881 -10.024 0.000) 12.159 8.979 ( 16.736 -19.515 0.000) 25.709 ======================= Grid point 9 (7/96) ======================= q-point: ( 0.29 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 7.426 11.411 0.000) 13.615 0.701 ( 14.962 0.072 0.000) 14.962 1.165 ( 3.082 3.333 0.000) 4.539 1.238 ( -8.498 2.387 0.000) 8.827 1.367 ( 23.356 12.388 0.000) 26.438 1.459 ( -4.884 -1.504 0.000) 5.110 1.534 ( -7.226 -6.675 0.000) 9.837 1.912 ( -2.609 -2.037 0.000) 3.310 1.939 ( 2.223 -6.548 0.000) 6.915 2.053 ( 6.138 2.357 0.000) 6.575 2.092 ( -2.344 -1.481 0.000) 2.773 2.427 ( -0.200 0.075 0.000) 0.213 2.595 ( -5.046 -2.619 0.000) 5.685 2.828 ( -12.754 7.623 0.000) 14.859 2.871 ( 1.708 10.888 0.000) 11.021 2.880 ( -9.050 0.137 0.000) 9.051 2.996 ( -1.600 -1.665 0.000) 2.309 3.063 ( -2.475 -0.419 0.000) 2.511 3.226 ( -1.234 2.507 0.000) 2.795 3.250 ( -4.066 -0.052 0.000) 4.066 3.447 ( -2.376 1.489 0.000) 2.804 3.506 ( -2.944 4.282 0.000) 5.196 3.639 ( 0.354 -1.582 0.000) 1.621 3.690 ( -0.516 -3.664 0.000) 3.700 4.324 ( 3.535 18.366 0.000) 18.703 4.516 ( -3.218 6.130 0.000) 6.923 4.674 ( -4.792 12.966 0.000) 13.823 4.713 ( -0.351 8.788 0.000) 8.795 5.295 ( -4.232 -0.781 0.000) 4.303 5.355 ( -0.957 -2.563 0.000) 2.736 5.996 ( 0.204 -0.144 0.000) 0.250 6.293 ( -7.967 1.546 0.000) 8.115 7.694 ( 22.024 -3.755 0.000) 22.341 8.223 ( 1.051 -13.913 0.000) 13.953 8.502 ( 11.614 -9.388 0.000) 14.934 9.097 ( -1.614 -10.822 0.000) 10.942 ======================= Grid point 10 (8/96) ======================= q-point: ( 0.43 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 10.316 6.510 0.000) 12.198 0.899 ( -2.131 -2.342 0.000) 3.166 1.115 ( 4.281 6.695 0.000) 7.947 1.258 ( 4.938 0.903 0.000) 5.020 1.311 ( -9.027 0.954 0.000) 9.077 1.386 ( -6.744 -1.789 0.000) 6.977 1.833 ( 16.161 0.535 0.000) 16.170 1.919 ( 6.965 0.063 0.000) 6.965 1.921 ( -2.305 -4.712 0.000) 5.246 2.090 ( -0.506 -3.227 0.000) 3.266 2.145 ( 3.338 0.198 0.000) 3.344 2.326 ( -12.338 -2.538 0.000) 12.597 2.528 ( -0.594 0.301 0.000) 0.666 2.590 ( -7.590 8.971 0.000) 11.751 2.752 ( -1.837 0.367 0.000) 1.873 2.803 ( -5.236 2.340 0.000) 5.735 2.977 ( -0.917 4.998 0.000) 5.081 2.990 ( -2.697 5.624 0.000) 6.237 3.262 ( 2.886 -0.542 0.000) 2.937 3.268 ( 2.719 -2.407 0.000) 3.631 3.413 ( -0.868 5.221 0.000) 5.293 3.439 ( -3.205 4.379 0.000) 5.427 3.647 ( 0.656 -2.846 0.000) 2.920 3.669 ( -1.362 -4.151 0.000) 4.369 4.395 ( 3.363 15.457 0.000) 15.819 4.456 ( -2.862 9.805 0.000) 10.214 4.641 ( 0.674 7.671 0.000) 7.701 4.679 ( -2.491 8.589 0.000) 8.943 5.277 ( 1.608 -1.960 0.000) 2.535 5.323 ( -2.248 -2.333 0.000) 3.240 6.034 ( 3.647 1.432 0.000) 3.918 6.140 ( -6.811 2.319 0.000) 7.195 8.042 ( 12.462 -7.997 0.000) 14.807 8.201 ( -3.928 -11.776 0.000) 12.414 8.754 ( 12.810 -7.927 0.000) 15.064 8.981 ( -9.227 -7.642 0.000) 11.981 ======================= Grid point 14 (9/96) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 0.000 16.910 0.000) 16.910 0.710 ( 0.000 17.799 0.000) 17.799 1.024 ( 0.000 19.043 0.000) 19.043 1.302 ( 0.000 7.629 0.000) 7.629 1.402 ( 0.000 -6.906 0.000) 6.906 1.413 ( 0.000 -11.791 0.000) 11.791 1.638 ( 0.000 4.150 0.000) 4.150 1.687 ( 0.000 -4.814 0.000) 4.814 1.854 ( 0.000 6.048 0.000) 6.048 2.233 ( 0.000 3.081 0.000) 3.081 2.289 ( 0.000 -4.977 0.000) 4.977 2.323 ( 0.000 -0.744 0.000) 0.744 2.598 ( 0.000 -9.681 0.000) 9.681 2.768 ( 0.000 11.497 0.000) 11.497 2.801 ( 0.000 -10.792 0.000) 10.792 3.156 ( 0.000 1.288 0.000) 1.288 3.234 ( 0.000 4.418 0.000) 4.418 3.254 ( 0.000 8.062 0.000) 8.062 3.442 ( 0.000 9.690 0.000) 9.690 3.451 ( 0.000 -4.273 0.000) 4.273 3.476 ( 0.000 -3.742 0.000) 3.742 3.602 ( 0.000 0.924 0.000) 0.924 3.643 ( 0.000 -0.111 0.000) 0.111 3.721 ( 0.000 0.774 0.000) 0.774 4.666 ( 0.000 1.480 0.000) 1.480 4.777 ( 0.000 3.690 0.000) 3.690 4.809 ( 0.000 37.635 0.000) 37.635 5.291 ( 0.000 -4.661 0.000) 4.661 5.391 ( 0.000 -1.887 0.000) 1.887 5.670 ( 0.000 9.974 0.000) 9.974 6.063 ( 0.000 -3.127 0.000) 3.127 6.462 ( 0.000 -1.239 0.000) 1.239 6.900 ( 0.000 -0.614 0.000) 0.614 7.961 ( 0.000 -17.880 0.000) 17.880 8.023 ( 0.000 -16.592 0.000) 16.592 8.384 ( 0.000 -5.776 0.000) 5.776 ======================= Grid point 15 (10/96) ======================= q-point: ( 0.14 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 0.304 14.445 0.000) 14.449 0.733 ( 2.134 16.197 0.000) 16.337 1.202 ( 13.101 12.065 0.000) 17.811 1.276 ( -1.385 7.681 0.000) 7.805 1.407 ( -0.905 -9.282 0.000) 9.326 1.425 ( 0.970 -5.545 0.000) 5.629 1.564 ( -3.936 9.127 0.000) 9.939 1.729 ( 4.009 -5.033 0.000) 6.434 1.957 ( 7.790 4.251 0.000) 8.874 2.095 ( -10.421 4.285 0.000) 11.268 2.164 ( -7.822 -3.512 0.000) 8.574 2.384 ( 1.615 -4.074 0.000) 4.382 2.557 ( -3.207 -9.529 0.000) 10.054 2.825 ( 1.867 -9.458 0.000) 9.640 2.898 ( 9.062 8.393 0.000) 12.352 3.126 ( -3.436 2.075 0.000) 4.014 3.179 ( -5.719 2.531 0.000) 6.254 3.204 ( -5.469 10.179 0.000) 11.555 3.344 ( -8.568 -3.283 0.000) 9.175 3.359 ( -4.351 2.949 0.000) 5.257 3.518 ( 1.668 5.335 0.000) 5.590 3.558 ( -1.781 -2.339 0.000) 2.940 3.686 ( -2.745 -0.225 0.000) 2.754 3.690 ( 1.685 3.906 0.000) 4.254 4.675 ( -0.509 4.109 0.000) 4.141 4.802 ( -0.491 34.130 0.000) 34.134 4.806 ( 3.560 3.833 0.000) 5.231 5.200 ( -14.728 7.981 0.000) 16.751 5.293 ( 0.039 -4.303 0.000) 4.303 5.517 ( -12.711 6.430 0.000) 14.245 5.999 ( -2.503 -1.623 0.000) 2.983 6.438 ( -2.720 1.421 0.000) 3.069 7.185 ( 21.852 -1.456 0.000) 21.901 7.866 ( -5.387 -19.479 0.000) 20.211 8.036 ( 7.420 -17.537 0.000) 19.042 8.686 ( 16.231 -12.103 0.000) 20.246 ======================= Grid point 16 (11/96) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 7.144 5.471 0.000) 8.998 0.786 ( 3.006 12.026 0.000) 12.396 1.276 ( 1.575 7.926 0.000) 8.081 1.310 ( -4.179 4.409 0.000) 6.075 1.407 ( 1.596 -5.597 0.000) 5.820 1.417 ( -1.837 -2.317 0.000) 2.957 1.644 ( 11.873 13.894 0.000) 18.276 1.821 ( 3.845 -4.954 0.000) 6.271 1.910 ( -5.889 2.465 0.000) 6.384 2.015 ( -5.996 -5.874 0.000) 8.393 2.112 ( 5.903 4.244 0.000) 7.270 2.376 ( -2.254 -5.263 0.000) 5.725 2.488 ( -2.438 -8.168 0.000) 8.524 2.818 ( -4.518 -4.992 0.000) 6.732 2.947 ( -8.984 -3.169 0.000) 9.526 3.017 ( -10.992 6.908 0.000) 12.982 3.080 ( -2.455 1.106 0.000) 2.692 3.084 ( 3.964 9.678 0.000) 10.458 3.230 ( -1.792 -2.284 0.000) 2.903 3.295 ( -3.012 7.496 0.000) 8.079 3.528 ( -1.228 -0.436 0.000) 1.303 3.536 ( 0.674 6.919 0.000) 6.951 3.645 ( -1.022 -0.180 0.000) 1.038 3.698 ( -0.670 5.843 0.000) 5.881 4.642 ( -1.738 6.155 0.000) 6.396 4.797 ( -0.221 27.222 0.000) 27.223 4.895 ( 3.744 7.900 0.000) 8.742 4.933 ( -10.426 12.061 0.000) 15.943 5.289 ( -0.603 -3.682 0.000) 3.731 5.293 ( -7.738 1.221 0.000) 7.833 5.998 ( 2.123 0.475 0.000) 2.175 6.348 ( -6.107 4.660 0.000) 7.682 7.589 ( 16.280 -6.792 0.000) 17.640 7.844 ( 1.566 -23.408 0.000) 23.460 8.255 ( 14.178 -14.765 0.000) 20.470 8.870 ( 2.181 -11.770 0.000) 11.970 ======================= Grid point 17 (12/96) ======================= q-point: ( 0.43 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 3.096 5.354 0.000) 6.185 0.871 ( 2.480 -0.010 0.000) 2.480 1.258 ( 1.112 6.747 0.000) 6.838 1.317 ( -0.201 4.792 0.000) 4.796 1.364 ( -1.140 5.692 0.000) 5.805 1.402 ( -1.892 4.314 0.000) 4.710 1.759 ( 0.726 -4.745 0.000) 4.800 1.811 ( -3.842 -5.962 0.000) 7.092 1.994 ( 3.339 -6.389 0.000) 7.209 1.999 ( 9.790 4.239 0.000) 10.669 2.139 ( -0.404 -0.654 0.000) 0.768 2.284 ( -7.795 -2.158 0.000) 8.088 2.542 ( 8.032 0.501 0.000) 8.047 2.696 ( -4.929 -4.240 0.000) 6.502 2.769 ( -6.494 -2.955 0.000) 7.135 2.788 ( -10.370 9.318 0.000) 13.941 3.093 ( 1.808 -0.569 0.000) 1.896 3.117 ( -0.432 4.541 0.000) 4.561 3.238 ( 0.880 -0.193 0.000) 0.901 3.249 ( -1.036 4.367 0.000) 4.488 3.521 ( 0.799 4.233 0.000) 4.308 3.543 ( -0.554 7.436 0.000) 7.457 3.642 ( 0.815 2.224 0.000) 2.368 3.672 ( -1.730 5.278 0.000) 5.554 4.640 ( 1.982 8.348 0.000) 8.580 4.723 ( -5.956 13.760 0.000) 14.993 4.861 ( 1.885 16.110 0.000) 16.220 4.911 ( -1.948 13.418 0.000) 13.558 5.231 ( 0.679 -2.383 0.000) 2.478 5.265 ( -1.810 -3.103 0.000) 3.592 6.077 ( 5.597 2.780 0.000) 6.250 6.210 ( -7.274 4.832 0.000) 8.732 7.812 ( 6.452 -14.869 0.000) 16.208 7.870 ( -0.033 -20.832 0.000) 20.832 8.560 ( 14.796 -10.971 0.000) 18.420 8.800 ( -8.429 -10.218 0.000) 13.246 ======================= Grid point 21 (13/96) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.006 ( 0.000 12.346 0.000) 12.346 1.051 ( 0.000 16.811 0.000) 16.811 1.218 ( 0.000 -5.557 0.000) 5.557 1.220 ( 0.000 1.623 0.000) 1.623 1.263 ( 0.000 -6.761 0.000) 6.761 1.436 ( 0.000 4.561 0.000) 4.561 1.623 ( 0.000 -1.342 0.000) 1.342 1.857 ( 0.000 17.253 0.000) 17.253 2.014 ( 0.000 9.639 0.000) 9.639 2.175 ( 0.000 -5.619 0.000) 5.619 2.252 ( 0.000 -6.108 0.000) 6.108 2.293 ( 0.000 1.947 0.000) 1.947 2.414 ( 0.000 -8.006 0.000) 8.006 2.590 ( 0.000 -9.595 0.000) 9.595 2.939 ( 0.000 4.766 0.000) 4.766 3.155 ( 0.000 -0.980 0.000) 0.980 3.230 ( 0.000 -5.623 0.000) 5.623 3.385 ( 0.000 -1.407 0.000) 1.407 3.439 ( 0.000 8.081 0.000) 8.081 3.494 ( 0.000 8.003 0.000) 8.003 3.586 ( 0.000 -5.262 0.000) 5.262 3.617 ( 0.000 0.401 0.000) 0.401 3.646 ( 0.000 9.441 0.000) 9.441 3.737 ( 0.000 1.358 0.000) 1.358 4.679 ( 0.000 -0.155 0.000) 0.155 4.790 ( 0.000 -1.868 0.000) 1.868 5.194 ( 0.000 -4.768 0.000) 4.768 5.313 ( 0.000 -2.051 0.000) 2.051 5.629 ( 0.000 39.766 0.000) 39.766 5.937 ( 0.000 16.250 0.000) 16.250 6.016 ( 0.000 -1.119 0.000) 1.119 6.458 ( 0.000 1.123 0.000) 1.123 6.857 ( 0.000 -4.328 0.000) 4.328 7.569 ( 0.000 -21.120 0.000) 21.120 7.664 ( 0.000 -19.205 0.000) 19.205 8.232 ( 0.000 -9.882 0.000) 9.882 ======================= Grid point 22 (14/96) ======================= q-point: ( 0.14 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( -4.009 13.208 0.000) 13.803 1.030 ( -2.070 12.959 0.000) 13.123 1.202 ( 2.801 -7.159 0.000) 7.687 1.305 ( 3.950 -3.984 0.000) 5.610 1.345 ( 5.706 1.361 0.000) 5.866 1.430 ( -0.159 5.341 0.000) 5.344 1.667 ( 3.750 -1.221 0.000) 3.944 1.851 ( 0.511 16.757 0.000) 16.765 2.088 ( 4.884 8.654 0.000) 9.937 2.090 ( -7.503 -2.420 0.000) 7.883 2.201 ( -7.091 6.803 0.000) 9.827 2.249 ( -0.297 -8.794 0.000) 8.799 2.353 ( -4.146 -10.783 0.000) 11.553 2.636 ( 3.891 -9.366 0.000) 10.142 2.975 ( 0.269 -1.351 0.000) 1.377 3.134 ( -8.903 -6.378 0.000) 10.952 3.162 ( 0.803 0.554 0.000) 0.975 3.304 ( -7.065 0.894 0.000) 7.121 3.382 ( -5.249 8.071 0.000) 9.628 3.503 ( -0.491 -2.941 0.000) 2.981 3.509 ( 1.374 11.043 0.000) 11.128 3.678 ( -2.612 5.721 0.000) 6.289 3.688 ( 0.924 3.886 0.000) 3.994 3.737 ( 5.030 0.960 0.000) 5.121 4.725 ( 2.067 0.833 0.000) 2.228 4.830 ( 5.558 -0.793 0.000) 5.614 5.191 ( -0.513 -3.564 0.000) 3.601 5.264 ( -4.661 0.868 0.000) 4.742 5.518 ( -9.174 32.514 0.000) 33.784 5.676 ( -19.382 8.479 0.000) 21.155 5.991 ( -0.598 1.364 0.000) 1.489 6.526 ( 4.010 8.725 0.000) 9.603 7.150 ( 20.205 -2.097 0.000) 20.313 7.455 ( -11.894 -21.827 0.000) 24.857 7.655 ( 9.313 -20.244 0.000) 22.283 8.451 ( 13.625 -12.649 0.000) 18.592 ======================= Grid point 23 (15/96) ======================= q-point: ( 0.29 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( -0.263 8.998 0.000) 9.002 0.975 ( -3.020 6.555 0.000) 7.217 1.294 ( 5.345 -4.269 0.000) 6.841 1.400 ( 4.581 1.531 0.000) 4.830 1.410 ( 1.702 3.977 0.000) 4.326 1.447 ( 2.190 7.681 0.000) 7.987 1.749 ( 4.113 -3.113 0.000) 5.159 1.882 ( -1.528 10.499 0.000) 10.610 1.908 ( -9.967 -2.397 0.000) 10.251 1.998 ( -2.886 5.765 0.000) 6.447 2.189 ( -4.761 -2.661 0.000) 5.454 2.246 ( 0.130 -7.179 0.000) 7.181 2.355 ( 8.248 1.163 0.000) 8.330 2.693 ( -0.762 -7.661 0.000) 7.698 2.869 ( -8.849 -4.414 0.000) 9.889 2.944 ( -6.983 -7.307 0.000) 10.108 3.129 ( -3.270 -4.792 0.000) 5.801 3.243 ( -8.618 9.375 0.000) 12.734 3.271 ( 2.606 5.969 0.000) 6.513 3.465 ( -5.433 6.953 0.000) 8.824 3.540 ( 3.427 2.100 0.000) 4.019 3.671 ( 3.194 6.586 0.000) 7.319 3.716 ( 0.313 7.412 0.000) 7.419 3.800 ( 1.367 3.938 0.000) 4.168 4.738 ( 0.439 3.301 0.000) 3.330 4.992 ( 8.748 2.427 0.000) 9.079 5.113 ( -8.885 6.837 0.000) 11.211 5.181 ( -1.969 0.383 0.000) 2.006 5.347 ( -6.457 18.682 0.000) 19.766 5.349 ( -11.948 3.908 0.000) 12.571 6.008 ( 2.871 -0.050 0.000) 2.872 6.506 ( -6.683 11.342 0.000) 13.164 7.363 ( 2.594 -23.544 0.000) 23.687 7.442 ( 8.167 -7.411 0.000) 11.028 7.962 ( 19.728 -14.183 0.000) 24.297 8.630 ( 3.409 -13.047 0.000) 13.485 ======================= Grid point 24 (16/96) ======================= q-point: ( 0.43 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.912 ( 0.622 4.268 0.000) 4.313 0.928 ( -1.434 3.339 0.000) 3.634 1.368 ( 2.803 4.843 0.000) 5.596 1.426 ( -1.819 6.365 0.000) 6.620 1.501 ( 7.427 2.735 0.000) 7.914 1.543 ( 6.120 10.333 0.000) 12.009 1.707 ( -8.609 -3.871 0.000) 9.440 1.733 ( -8.592 4.042 0.000) 9.495 1.851 ( 6.141 -7.517 0.000) 9.707 2.003 ( -7.335 -4.605 0.000) 8.661 2.137 ( 6.514 1.192 0.000) 6.622 2.242 ( -1.821 -1.698 0.000) 2.490 2.508 ( 3.397 -4.236 0.000) 5.430 2.576 ( -6.659 -7.304 0.000) 9.884 2.778 ( 3.262 3.971 0.000) 5.139 2.896 ( -2.731 -3.119 0.000) 4.145 3.071 ( -2.549 -4.840 0.000) 5.471 3.073 ( -5.547 5.266 0.000) 7.648 3.318 ( 2.018 4.867 0.000) 5.269 3.369 ( -3.533 5.294 0.000) 6.365 3.621 ( 4.185 5.831 0.000) 7.178 3.690 ( -2.383 7.359 0.000) 7.735 3.747 ( 3.269 7.312 0.000) 8.009 3.797 ( -1.536 6.275 0.000) 6.461 4.782 ( 4.585 6.202 0.000) 7.713 4.922 ( -8.980 8.204 0.000) 12.164 5.134 ( 4.094 8.021 0.000) 9.006 5.149 ( -0.767 5.696 0.000) 5.747 5.204 ( -2.097 0.226 0.000) 2.109 5.254 ( -3.788 6.540 0.000) 7.557 6.119 ( 8.134 -0.023 0.000) 8.134 6.315 ( -10.743 4.054 0.000) 11.482 7.463 ( 5.134 -17.287 0.000) 18.033 7.518 ( 0.147 -12.494 0.000) 12.495 8.340 ( 16.411 -11.349 0.000) 19.953 8.585 ( -7.605 -11.832 0.000) 14.066 ======================= Grid point 28 (17/96) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 0.000 -2.977 0.000) 2.977 1.160 ( 0.000 -3.166 0.000) 3.166 1.179 ( 0.000 -4.252 0.000) 4.252 1.342 ( 0.000 8.572 0.000) 8.572 1.368 ( 0.000 14.386 0.000) 14.386 1.456 ( 0.000 1.633 0.000) 1.633 1.645 ( 0.000 3.579 0.000) 3.579 2.080 ( 0.000 -5.403 0.000) 5.403 2.102 ( 0.000 -8.848 0.000) 8.848 2.143 ( 0.000 -4.931 0.000) 4.931 2.212 ( 0.000 10.042 0.000) 10.042 2.249 ( 0.000 11.648 0.000) 11.648 2.410 ( 0.000 4.282 0.000) 4.282 2.482 ( 0.000 0.428 0.000) 0.428 2.931 ( 0.000 -4.916 0.000) 4.916 3.060 ( 0.000 -10.630 0.000) 10.630 3.131 ( 0.000 -1.110 0.000) 1.110 3.418 ( 0.000 3.121 0.000) 3.121 3.449 ( 0.000 -7.447 0.000) 7.447 3.575 ( 0.000 5.919 0.000) 5.919 3.612 ( 0.000 -0.911 0.000) 0.911 3.695 ( 0.000 10.254 0.000) 10.254 3.717 ( 0.000 0.075 0.000) 0.075 3.840 ( 0.000 6.421 0.000) 6.421 4.666 ( 0.000 -0.932 0.000) 0.932 4.732 ( 0.000 -3.385 0.000) 3.385 5.119 ( 0.000 -2.505 0.000) 2.505 5.238 ( 0.000 -4.471 0.000) 4.471 6.037 ( 0.000 3.661 0.000) 3.661 6.272 ( 0.000 17.162 0.000) 17.162 6.387 ( 0.000 35.265 0.000) 35.265 6.517 ( 0.000 5.010 0.000) 5.010 6.705 ( 0.000 -11.567 0.000) 11.567 7.178 ( 0.000 -17.697 0.000) 17.697 7.302 ( 0.000 -16.541 0.000) 16.541 7.988 ( 0.000 -15.192 0.000) 15.192 ======================= Grid point 29 (18/96) ======================= q-point: ( 0.14 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 5.115 -2.021 0.000) 5.500 1.134 ( -3.161 -0.788 0.000) 3.258 1.146 ( -2.723 2.903 0.000) 3.980 1.357 ( 2.784 4.741 0.000) 5.498 1.403 ( 3.286 7.111 0.000) 7.833 1.457 ( 0.795 0.733 0.000) 1.082 1.699 ( 3.425 4.836 0.000) 5.926 2.064 ( 0.296 -9.403 0.000) 9.408 2.087 ( -4.213 -4.139 0.000) 5.906 2.103 ( -2.147 1.862 0.000) 2.842 2.178 ( -2.671 5.228 0.000) 5.871 2.261 ( -6.173 6.461 0.000) 8.936 2.392 ( 4.242 12.324 0.000) 13.033 2.486 ( 1.293 -4.213 0.000) 4.406 2.890 ( -4.131 -6.237 0.000) 7.481 2.971 ( -8.218 -9.844 0.000) 12.824 3.120 ( -2.716 -3.104 0.000) 4.125 3.325 ( -4.194 -2.701 0.000) 4.988 3.493 ( 5.444 3.629 0.000) 6.543 3.523 ( -4.577 6.041 0.000) 7.579 3.665 ( -5.114 0.885 0.000) 5.190 3.730 ( 7.005 -1.597 0.000) 7.184 3.740 ( 3.656 8.654 0.000) 9.394 3.849 ( 1.046 6.780 0.000) 6.860 4.718 ( 3.092 -0.995 0.000) 3.248 4.796 ( 7.612 -2.393 0.000) 7.979 5.130 ( 0.912 -1.912 0.000) 2.118 5.241 ( -0.107 -2.695 0.000) 2.697 5.817 ( -21.264 6.130 0.000) 22.130 6.043 ( -19.874 19.774 0.000) 28.035 6.048 ( -6.988 3.142 0.000) 7.662 6.828 ( 15.525 21.353 0.000) 26.400 7.036 ( -19.223 -19.536 0.000) 27.408 7.101 ( 21.713 -2.922 0.000) 21.909 7.288 ( 12.943 -15.765 0.000) 20.397 8.170 ( 12.122 -16.371 0.000) 20.370 ======================= Grid point 30 (19/96) ======================= q-point: ( 0.29 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -3.807 2.815 0.000) 4.735 1.081 ( -2.829 8.573 0.000) 9.027 1.234 ( 8.762 -1.641 0.000) 8.914 1.445 ( 4.890 -3.572 0.000) 6.056 1.477 ( 3.386 3.188 0.000) 4.650 1.505 ( 4.059 3.136 0.000) 5.129 1.726 ( -0.690 2.159 0.000) 2.267 1.980 ( -8.341 7.004 0.000) 10.892 1.992 ( -5.468 -11.316 0.000) 12.568 2.066 ( -10.052 7.088 0.000) 12.300 2.132 ( -1.493 7.323 0.000) 7.474 2.133 ( 5.266 -2.452 0.000) 5.809 2.492 ( 1.615 6.420 0.000) 6.620 2.530 ( 0.737 -8.392 0.000) 8.424 2.783 ( -8.103 -9.060 0.000) 12.155 2.792 ( -3.024 -3.338 0.000) 4.504 3.045 ( -2.450 -1.919 0.000) 3.112 3.325 ( 2.298 -0.751 0.000) 2.417 3.402 ( -7.557 6.658 0.000) 10.072 3.540 ( -6.165 1.641 0.000) 6.380 3.619 ( 6.566 5.565 0.000) 8.607 3.822 ( 3.913 7.589 0.000) 8.538 3.842 ( 4.018 0.222 0.000) 4.024 3.860 ( -0.390 6.359 0.000) 6.371 4.782 ( 3.958 1.937 0.000) 4.406 5.003 ( 11.572 -1.506 0.000) 11.670 5.149 ( 0.908 -0.260 0.000) 0.944 5.209 ( -3.744 2.088 0.000) 4.287 5.440 ( -14.453 5.823 0.000) 15.582 5.670 ( -16.473 13.249 0.000) 21.140 5.958 ( -1.834 -5.762 0.000) 6.047 6.589 ( -20.487 -11.942 0.000) 23.713 7.155 ( 13.148 10.799 0.000) 17.015 7.341 ( 6.816 -1.797 0.000) 7.048 7.715 ( 23.127 -11.031 0.000) 25.623 8.345 ( 4.334 -16.262 0.000) 16.830 ======================= Grid point 31 (20/96) ======================= q-point: ( 0.43 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( -0.357 5.456 0.000) 5.468 1.032 ( -2.109 7.635 0.000) 7.921 1.422 ( 9.374 -0.680 0.000) 9.399 1.528 ( 1.883 2.480 0.000) 3.114 1.529 ( 2.666 -5.732 0.000) 6.321 1.558 ( -1.912 2.868 0.000) 3.447 1.730 ( 3.606 -2.168 0.000) 4.208 1.829 ( -4.118 10.589 0.000) 11.362 1.857 ( -7.549 -8.855 0.000) 11.636 1.882 ( -7.615 8.770 0.000) 11.615 2.181 ( 6.148 2.370 0.000) 6.589 2.243 ( 4.111 2.529 0.000) 4.827 2.419 ( -8.301 -8.483 0.000) 11.869 2.421 ( -5.696 -2.971 0.000) 6.424 2.751 ( 2.688 -9.263 0.000) 9.645 2.791 ( -0.248 -5.250 0.000) 5.256 3.072 ( 5.646 6.455 0.000) 8.576 3.231 ( -9.007 8.374 0.000) 12.299 3.378 ( 2.758 0.952 0.000) 2.918 3.441 ( -3.822 2.036 0.000) 4.330 3.741 ( 5.323 6.042 0.000) 8.052 3.826 ( -3.044 6.162 0.000) 6.873 3.881 ( 1.754 5.518 0.000) 5.790 3.890 ( 0.885 2.868 0.000) 3.001 4.893 ( 7.403 5.599 0.000) 9.282 5.068 ( -9.090 6.886 0.000) 11.403 5.176 ( 1.544 1.358 0.000) 2.056 5.213 ( 5.878 -0.112 0.000) 5.879 5.254 ( -1.679 5.492 0.000) 5.743 5.412 ( -9.772 6.275 0.000) 11.613 6.002 ( 6.727 -12.429 0.000) 14.132 6.226 ( -15.226 -14.709 0.000) 21.171 7.358 ( 6.772 7.973 0.000) 10.461 7.419 ( 0.638 3.209 0.000) 3.272 8.110 ( 15.671 -12.278 0.000) 19.908 8.328 ( -5.984 -14.488 0.000) 15.675 ======================= Grid point 35 (21/96) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.019 ( 0.000 1.734 0.000) 1.734 1.086 ( 0.000 -4.628 0.000) 4.628 1.156 ( 0.000 3.009 0.000) 3.009 1.266 ( 0.000 -7.361 0.000) 7.361 1.653 ( 0.000 14.323 0.000) 14.323 1.670 ( 0.000 12.818 0.000) 12.818 1.757 ( 0.000 7.363 0.000) 7.363 1.910 ( 0.000 -10.553 0.000) 10.553 1.923 ( 0.000 -12.991 0.000) 12.991 1.932 ( 0.000 -8.867 0.000) 8.867 2.382 ( 0.000 6.479 0.000) 6.479 2.436 ( 0.000 1.563 0.000) 1.563 2.575 ( 0.000 12.496 0.000) 12.496 2.605 ( 0.000 10.324 0.000) 10.324 2.787 ( 0.000 -9.104 0.000) 9.104 2.833 ( 0.000 -12.090 0.000) 12.090 3.141 ( 0.000 3.111 0.000) 3.111 3.266 ( 0.000 -8.861 0.000) 8.861 3.513 ( 0.000 4.301 0.000) 4.301 3.580 ( 0.000 -2.480 0.000) 2.480 3.665 ( 0.000 3.244 0.000) 3.244 3.707 ( 0.000 -1.168 0.000) 1.168 3.860 ( 0.000 5.997 0.000) 5.997 3.914 ( 0.000 0.684 0.000) 0.684 4.654 ( 0.000 -0.013 0.000) 0.013 4.674 ( 0.000 -2.174 0.000) 2.174 5.104 ( 0.000 1.013 0.000) 1.013 5.154 ( 0.000 -3.742 0.000) 3.742 6.172 ( 0.000 10.249 0.000) 10.249 6.428 ( 0.000 -15.016 0.000) 15.016 6.592 ( 0.000 15.312 0.000) 15.312 6.657 ( 0.000 9.095 0.000) 9.095 6.822 ( 0.000 -1.379 0.000) 1.379 6.876 ( 0.000 -14.020 0.000) 14.020 7.199 ( 0.000 16.456 0.000) 16.456 7.630 ( 0.000 -21.261 0.000) 21.261 ======================= Grid point 36 (22/96) ======================= q-point: ( 0.14 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 5.637 1.520 0.000) 5.839 1.129 ( 3.824 -2.967 0.000) 4.840 1.149 ( -0.773 3.365 0.000) 3.453 1.264 ( 0.104 -7.589 0.000) 7.590 1.617 ( -3.025 12.780 0.000) 13.133 1.622 ( -1.627 10.343 0.000) 10.470 1.784 ( -2.332 -2.198 0.000) 3.204 1.870 ( -4.819 -12.666 0.000) 13.552 1.928 ( 7.605 0.933 0.000) 7.662 2.056 ( 7.236 -6.890 0.000) 9.991 2.340 ( -3.837 5.810 0.000) 6.963 2.364 ( -6.900 3.066 0.000) 7.551 2.543 ( -5.568 9.069 0.000) 10.642 2.611 ( 1.879 8.763 0.000) 8.962 2.756 ( -3.134 -7.008 0.000) 7.677 2.758 ( -7.037 -11.520 0.000) 13.499 3.102 ( -2.499 2.588 0.000) 3.598 3.213 ( -1.351 -7.155 0.000) 7.281 3.593 ( 6.591 5.165 0.000) 8.374 3.614 ( -4.512 3.261 0.000) 5.567 3.656 ( -4.661 -1.207 0.000) 4.815 3.679 ( 7.183 -3.521 0.000) 8.000 3.887 ( 2.303 5.243 0.000) 5.726 3.929 ( 1.215 1.057 0.000) 1.611 4.710 ( 4.895 0.648 0.000) 4.938 4.745 ( 7.106 -2.557 0.000) 7.552 5.125 ( 1.938 1.455 0.000) 2.423 5.177 ( 1.993 -3.371 0.000) 3.916 5.941 ( -19.239 6.662 0.000) 20.359 6.052 ( -16.661 -3.411 0.000) 17.006 6.357 ( -21.182 14.348 0.000) 25.584 6.658 ( -18.422 -16.904 0.000) 25.002 7.049 ( 24.343 -1.527 0.000) 24.391 7.080 ( 16.858 -5.359 0.000) 17.689 7.331 ( 11.908 25.729 0.000) 28.352 7.799 ( 11.703 -21.477 0.000) 24.459 ======================= Grid point 37 (23/96) ======================= q-point: ( 0.29 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -0.399 5.837 0.000) 5.850 1.202 ( 2.273 3.113 0.000) 3.855 1.223 ( 7.977 -0.031 0.000) 7.977 1.284 ( 1.999 -9.094 0.000) 9.311 1.572 ( -0.522 7.343 0.000) 7.362 1.622 ( 1.215 6.553 0.000) 6.665 1.731 ( -2.443 -3.430 0.000) 4.210 1.761 ( -5.134 -11.273 0.000) 12.387 2.079 ( 4.108 5.656 0.000) 6.991 2.176 ( 4.676 -0.144 0.000) 4.678 2.190 ( -9.347 5.200 0.000) 10.696 2.239 ( -5.842 1.546 0.000) 6.043 2.431 ( -4.382 2.198 0.000) 4.902 2.575 ( -5.112 4.487 0.000) 6.802 2.590 ( -7.749 -10.313 0.000) 12.900 2.697 ( -2.500 -6.651 0.000) 7.105 3.110 ( 4.023 7.383 0.000) 8.408 3.254 ( 4.316 -6.078 0.000) 7.454 3.503 ( -6.263 3.694 0.000) 7.271 3.548 ( -5.530 -0.855 0.000) 5.596 3.730 ( 6.561 5.195 0.000) 8.369 3.813 ( 5.780 -3.033 0.000) 6.528 3.933 ( 1.775 3.288 0.000) 3.737 3.945 ( 0.056 1.991 0.000) 1.992 4.839 ( 7.838 4.105 0.000) 8.848 4.934 ( 11.118 -4.937 0.000) 12.164 5.171 ( 2.348 2.190 0.000) 3.211 5.213 ( 0.971 -1.433 0.000) 1.731 5.590 ( -13.892 9.325 0.000) 16.732 5.790 ( -9.520 -10.380 0.000) 14.084 5.920 ( -21.300 13.597 0.000) 25.270 6.235 ( -21.602 -18.600 0.000) 28.506 7.381 ( 13.763 5.283 0.000) 14.742 7.523 ( 20.510 -8.691 0.000) 22.275 7.550 ( 8.661 23.265 0.000) 24.825 7.985 ( 5.841 -20.423 0.000) 21.242 ======================= Grid point 38 (24/96) ======================= q-point: ( 0.43 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 1.941 8.576 0.000) 8.793 1.197 ( -2.219 8.691 0.000) 8.970 1.338 ( 2.829 -10.411 0.000) 10.789 1.350 ( 3.083 -6.214 0.000) 6.936 1.598 ( 2.557 4.147 0.000) 4.872 1.642 ( -0.414 3.464 0.000) 3.488 1.695 ( -0.703 -1.956 0.000) 2.079 1.699 ( -0.951 -6.603 0.000) 6.671 2.038 ( -4.040 10.232 0.000) 11.001 2.039 ( -4.630 7.164 0.000) 8.529 2.161 ( -0.188 -4.709 0.000) 4.712 2.231 ( -3.613 -9.147 0.000) 9.834 2.368 ( 2.037 8.254 0.000) 8.502 2.464 ( -5.525 7.133 0.000) 9.022 2.558 ( 3.309 -10.146 0.000) 10.672 2.635 ( -3.699 -9.186 0.000) 9.903 3.232 ( 7.103 7.960 0.000) 10.669 3.351 ( 4.866 -3.795 0.000) 6.171 3.372 ( -6.795 5.686 0.000) 8.860 3.445 ( -4.762 -1.681 0.000) 5.050 3.846 ( 4.904 4.429 0.000) 6.608 3.905 ( 3.390 -1.319 0.000) 3.637 3.921 ( -2.492 3.310 0.000) 4.143 3.946 ( -0.686 0.972 0.000) 1.189 5.019 ( 9.811 7.189 0.000) 12.163 5.152 ( 8.809 -5.562 0.000) 10.418 5.183 ( -4.925 4.018 0.000) 6.356 5.210 ( 1.153 1.052 0.000) 1.561 5.417 ( -2.303 11.203 0.000) 11.437 5.551 ( -14.273 10.334 0.000) 17.622 5.695 ( 0.809 -16.509 0.000) 16.528 5.855 ( -14.937 -19.517 0.000) 24.577 7.593 ( 7.013 12.520 0.000) 14.351 7.652 ( 1.180 18.517 0.000) 18.555 7.856 ( 12.471 -13.515 0.000) 18.390 8.013 ( -3.198 -17.553 0.000) 17.842 ======================= Grid point 77 (25/96) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.213 ( 0.000 0.000 11.727) 11.727 0.350 ( 0.000 0.000 18.202) 18.202 0.440 ( 0.000 0.000 22.443) 22.443 1.102 ( 0.000 0.000 -6.915) 6.915 1.458 ( 0.000 0.000 -8.804) 8.804 1.545 ( 0.000 0.000 -7.754) 7.754 1.698 ( 0.000 0.000 6.989) 6.989 1.951 ( 0.000 0.000 7.339) 7.339 1.969 ( 0.000 0.000 2.174) 2.174 2.179 ( 0.000 0.000 1.044) 1.044 2.271 ( 0.000 0.000 -6.401) 6.401 2.285 ( 0.000 0.000 4.765) 4.765 2.343 ( 0.000 0.000 -0.937) 0.937 2.758 ( 0.000 0.000 -0.333) 0.333 3.008 ( 0.000 0.000 0.325) 0.325 3.019 ( 0.000 0.000 1.721) 1.721 3.036 ( 0.000 0.000 4.169) 4.169 3.144 ( 0.000 0.000 -6.991) 6.991 3.298 ( 0.000 0.000 -3.102) 3.102 3.438 ( 0.000 0.000 -1.427) 1.427 3.551 ( 0.000 0.000 0.185) 0.185 3.576 ( 0.000 0.000 -0.537) 0.537 3.634 ( 0.000 0.000 3.573) 3.573 3.709 ( 0.000 0.000 -2.609) 2.609 4.087 ( 0.000 0.000 1.636) 1.636 4.425 ( 0.000 0.000 -4.568) 4.568 4.604 ( 0.000 0.000 1.987) 1.987 4.612 ( 0.000 0.000 0.706) 0.706 5.447 ( 0.000 0.000 1.843) 1.843 5.482 ( 0.000 0.000 9.167) 9.167 5.857 ( 0.000 0.000 -8.292) 8.292 6.706 ( 0.000 0.000 17.662) 17.662 6.762 ( 0.000 0.000 -13.005) 13.005 8.160 ( 0.000 0.000 -12.086) 12.086 8.565 ( 0.000 0.000 11.171) 11.171 9.163 ( 0.000 0.000 -2.413) 2.413 ======================= Grid point 78 (26/96) ======================= q-point: ( 0.14 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 10.192 0.000 7.390) 12.589 0.499 ( 12.504 0.000 12.176) 17.453 0.725 ( 21.428 0.000 10.811) 24.001 1.068 ( -0.762 0.000 -5.468) 5.521 1.460 ( -0.015 0.000 -7.643) 7.643 1.498 ( -7.078 0.000 3.691) 7.983 1.720 ( 3.017 0.000 -3.373) 4.525 1.940 ( -2.751 0.000 0.023) 2.752 1.982 ( -10.564 0.000 1.780) 10.713 2.039 ( 6.571 0.000 6.972) 9.580 2.161 ( -6.463 0.000 -2.062) 6.784 2.363 ( 3.795 0.000 1.612) 4.124 2.520 ( 8.780 0.000 -4.743) 9.980 2.744 ( -1.633 0.000 1.668) 2.334 2.940 ( -5.307 0.000 -1.016) 5.404 2.986 ( -6.814 0.000 -5.813) 8.956 3.059 ( -2.157 0.000 3.440) 4.060 3.068 ( 3.266 0.000 2.409) 4.058 3.311 ( -3.784 0.000 0.253) 3.792 3.437 ( -0.208 0.000 -1.762) 1.774 3.452 ( -8.224 0.000 2.083) 8.484 3.561 ( -3.864 0.000 0.766) 3.939 3.599 ( 1.220 0.000 -3.124) 3.353 3.712 ( -0.013 0.000 -0.493) 0.494 4.103 ( 1.642 0.000 1.738) 2.391 4.430 ( 0.280 0.000 -4.487) 4.496 4.567 ( -2.334 0.000 2.187) 3.198 4.626 ( 0.193 0.000 0.527) 0.561 5.403 ( -3.013 0.000 2.681) 4.033 5.482 ( -3.452 0.000 5.329) 6.349 5.881 ( 0.740 0.000 -11.040) 11.065 6.429 ( -11.596 0.000 -3.401) 12.084 7.234 ( 27.622 0.000 3.632) 27.859 8.241 ( 7.470 0.000 -9.375) 11.987 8.545 ( 0.212 0.000 11.411) 11.413 9.224 ( 1.219 0.000 -6.000) 6.123 ======================= Grid point 79 (27/96) ======================= q-point: ( 0.29 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 10.518 0.000 10.050) 14.548 0.781 ( 14.800 0.000 6.660) 16.230 1.047 ( 8.394 0.000 -6.972) 10.912 1.272 ( 22.358 0.000 3.122) 22.575 1.303 ( -11.097 0.000 8.720) 14.113 1.437 ( -3.122 0.000 -3.836) 4.946 1.639 ( -10.437 0.000 1.488) 10.543 1.876 ( -2.824 0.000 -4.536) 5.343 1.937 ( 4.698 0.000 -5.064) 6.908 2.033 ( -6.068 0.000 -3.042) 6.788 2.166 ( 4.953 0.000 5.534) 7.427 2.439 ( 3.948 0.000 4.001) 5.621 2.565 ( -6.068 0.000 -9.661) 11.408 2.690 ( -3.595 0.000 4.711) 5.926 2.785 ( -7.580 0.000 -4.320) 8.725 2.875 ( -3.996 0.000 4.269) 5.847 3.053 ( 0.114 0.000 3.447) 3.449 3.156 ( -8.631 0.000 4.525) 9.745 3.158 ( 5.357 0.000 -0.246) 5.363 3.285 ( -7.357 0.000 2.571) 7.794 3.419 ( -1.813 0.000 -2.295) 2.925 3.448 ( -5.379 0.000 0.112) 5.380 3.655 ( 2.020 0.000 -2.815) 3.464 3.708 ( -0.162 0.000 -2.602) 2.607 4.154 ( 3.509 0.000 1.780) 3.935 4.415 ( -2.405 0.000 -2.600) 3.542 4.535 ( -0.218 0.000 1.235) 1.254 4.617 ( -0.963 0.000 -0.079) 0.966 5.331 ( -2.761 0.000 2.968) 4.054 5.419 ( -2.536 0.000 3.950) 4.694 5.893 ( 1.033 0.000 -9.133) 9.191 6.217 ( -9.917 0.000 -6.894) 12.078 7.767 ( 24.227 0.000 4.059) 24.565 8.396 ( 5.090 0.000 -0.112) 5.091 8.596 ( 6.117 0.000 2.680) 6.678 9.179 ( -5.206 0.000 -4.384) 6.806 ======================= Grid point 80 (28/96) ======================= q-point: ( 0.43 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 13.171 0.000 11.239) 17.315 1.048 ( -13.610 0.000 10.730) 17.332 1.069 ( 13.670 0.000 3.475) 14.105 1.227 ( 9.653 0.000 -2.880) 10.073 1.309 ( -9.693 0.000 0.639) 9.714 1.425 ( -10.186 0.000 0.909) 10.226 1.751 ( 22.359 0.000 -3.655) 22.656 1.861 ( 1.531 0.000 -6.927) 7.094 1.925 ( -4.555 0.000 -5.411) 7.073 2.011 ( -0.321 0.000 -6.221) 6.229 2.207 ( -0.089 0.000 1.040) 1.044 2.322 ( -14.197 0.000 -6.099) 15.451 2.522 ( 4.309 0.000 5.760) 7.193 2.609 ( -4.337 0.000 6.113) 7.495 2.721 ( 1.392 0.000 1.549) 2.082 2.792 ( -4.379 0.000 5.798) 7.266 2.994 ( -2.379 0.000 4.550) 5.135 3.032 ( -5.398 0.000 6.922) 8.778 3.259 ( 4.089 0.000 -0.987) 4.207 3.268 ( 5.306 0.000 -1.761) 5.591 3.352 ( -4.563 0.000 -1.220) 4.723 3.362 ( -3.895 0.000 -2.371) 4.560 3.679 ( 0.951 0.000 -2.071) 2.279 3.699 ( -0.884 0.000 -3.074) 3.199 4.239 ( 4.814 0.000 1.355) 5.001 4.338 ( -4.781 0.000 0.183) 4.784 4.554 ( 1.695 0.000 -0.460) 1.756 4.590 ( -1.700 0.000 -0.535) 1.783 5.321 ( 1.492 0.000 2.515) 2.924 5.368 ( -2.693 0.000 2.330) 3.561 5.936 ( 3.536 0.000 -8.078) 8.818 6.043 ( -7.149 0.000 -7.619) 10.448 8.167 ( 15.331 0.000 4.735) 16.046 8.379 ( -6.004 0.000 5.778) 8.333 8.798 ( 12.115 0.000 -3.707) 12.670 9.026 ( -9.918 0.000 -3.862) 10.643 ======================= Grid point 84 (29/96) ======================= q-point: ( 0.00 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 11.892 7.114) 13.857 0.403 ( 0.000 14.711 4.854) 15.491 0.768 ( 0.000 20.425 15.994) 25.942 1.119 ( 0.000 3.437 -6.092) 6.994 1.344 ( 0.000 -8.278 -11.701) 14.334 1.595 ( 0.000 1.963 -4.577) 4.980 1.687 ( 0.000 -0.620 6.834) 6.862 1.867 ( 0.000 -9.204 6.389) 11.205 1.926 ( 0.000 -1.241 8.846) 8.933 2.182 ( 0.000 0.799 -0.849) 1.166 2.262 ( 0.000 2.749 -2.065) 3.438 2.286 ( 0.000 0.497 -4.605) 4.632 2.535 ( 0.000 11.536 0.687) 11.556 2.740 ( 0.000 -5.781 -3.364) 6.688 2.996 ( 0.000 -4.820 3.289) 5.835 3.075 ( 0.000 6.223 -0.571) 6.249 3.117 ( 0.000 6.071 1.955) 6.378 3.144 ( 0.000 0.750 -5.496) 5.547 3.301 ( 0.000 2.211 -2.258) 3.161 3.476 ( 0.000 -2.090 -4.523) 4.983 3.563 ( 0.000 0.905 2.066) 2.256 3.565 ( 0.000 -0.835 -1.692) 1.887 3.616 ( 0.000 1.959 2.632) 3.281 3.707 ( 0.000 0.933 -0.639) 1.131 4.247 ( 0.000 17.531 1.705) 17.613 4.613 ( 0.000 8.734 -4.909) 10.019 4.645 ( 0.000 3.049 1.658) 3.470 5.034 ( 0.000 25.245 -25.351) 35.777 5.438 ( 0.000 -0.897 1.927) 2.125 5.470 ( 0.000 -0.573 7.970) 7.991 5.890 ( 0.000 2.780 -10.986) 11.332 6.674 ( 0.000 -3.013 16.446) 16.720 6.759 ( 0.000 -0.361 -13.706) 13.711 8.056 ( 0.000 -10.350 -11.953) 15.811 8.478 ( 0.000 -8.507 11.798) 14.545 8.835 ( 0.000 -19.570 15.310) 24.847 ======================= Grid point 85 (30/96) ======================= q-point: ( 0.14 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( 7.795 7.868 7.156) 13.186 0.499 ( 9.613 9.310 4.809) 14.221 0.958 ( 15.456 16.491 8.762) 24.240 1.088 ( -0.361 2.848 -6.160) 6.796 1.374 ( 1.745 -6.816 -9.496) 11.818 1.512 ( -7.307 1.870 5.081) 9.094 1.703 ( 0.261 -2.470 1.954) 3.160 1.872 ( 1.068 -6.346 3.009) 7.104 1.970 ( -1.192 -0.466 3.884) 4.090 2.051 ( -3.486 2.590 3.598) 5.640 2.152 ( -6.105 -1.120 -4.320) 7.562 2.397 ( 4.438 2.186 0.572) 4.980 2.612 ( 3.507 5.822 -4.425) 8.110 2.753 ( 1.895 -1.102 -1.368) 2.584 2.973 ( -5.300 -3.028 -2.280) 6.516 3.012 ( -5.832 5.864 -0.089) 8.271 3.053 ( -0.701 1.026 -2.138) 2.473 3.119 ( -2.324 5.408 4.455) 7.382 3.315 ( -1.801 1.564 0.198) 2.393 3.425 ( -6.426 -2.707 0.337) 6.981 3.492 ( -3.163 -0.890 -0.996) 3.433 3.568 ( -2.871 5.086 1.220) 5.966 3.585 ( 0.588 -0.702 -3.129) 3.260 3.697 ( -1.155 -0.699 -0.218) 1.367 4.272 ( 2.295 17.439 1.323) 17.639 4.563 ( -3.445 7.115 -2.787) 8.382 4.674 ( 1.258 7.225 -1.086) 7.413 4.828 ( -10.922 19.658 -5.720) 23.205 5.384 ( -2.255 -1.992 3.037) 4.276 5.479 ( -4.600 0.103 4.496) 6.433 5.878 ( -0.327 -0.351 -10.977) 10.988 6.422 ( -10.764 -0.656 -3.588) 11.366 7.209 ( 26.867 -2.516 2.282) 27.081 8.136 ( 7.489 -10.471 -8.266) 15.299 8.438 ( -0.553 -10.508 12.342) 16.218 9.011 ( 8.525 -15.796 1.279) 17.996 ======================= Grid point 86 (31/96) ======================= q-point: ( 0.29 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 8.521 7.279 7.211) 13.326 0.751 ( 13.715 0.199 4.408) 14.408 1.101 ( 4.913 3.207 -5.346) 7.938 1.303 ( 0.078 0.113 2.841) 2.844 1.378 ( -1.250 0.615 0.797) 1.605 1.404 ( 10.866 7.749 1.046) 13.387 1.632 ( -6.863 -1.670 6.178) 9.384 1.822 ( -4.516 -2.860 -3.894) 6.613 1.969 ( 4.281 0.615 -3.753) 5.726 2.003 ( -5.986 -1.776 -3.769) 7.293 2.137 ( 4.317 -2.072 5.886) 7.588 2.456 ( 0.895 0.063 2.456) 2.614 2.605 ( -2.861 0.411 -2.235) 3.654 2.728 ( -7.896 6.134 -3.551) 10.611 2.825 ( -6.771 1.315 -3.089) 7.558 2.941 ( -0.051 5.801 1.414) 5.971 3.052 ( -3.981 1.015 5.313) 6.716 3.072 ( 0.224 -2.342 1.442) 2.759 3.236 ( -4.257 1.768 2.089) 5.061 3.299 ( -3.648 1.193 2.850) 4.781 3.410 ( -4.090 -0.775 -3.062) 5.168 3.504 ( -3.157 6.069 -0.612) 6.868 3.625 ( 1.870 -1.849 -2.466) 3.606 3.668 ( -1.341 -2.683 -1.137) 3.208 4.329 ( 3.213 16.881 0.680) 17.198 4.497 ( -2.943 6.939 -1.917) 7.777 4.663 ( -2.152 11.331 -0.658) 11.553 4.712 ( -1.912 8.831 -0.354) 9.043 5.318 ( -3.156 -1.035 2.775) 4.328 5.398 ( -2.634 -2.064 4.349) 5.488 5.890 ( 1.587 -0.311 -9.313) 9.452 6.226 ( -9.185 0.998 -7.355) 11.809 7.721 ( 22.887 -4.693 3.437) 23.615 8.290 ( 4.851 -10.559 2.862) 11.967 8.491 ( 7.195 -10.207 1.717) 12.606 9.067 ( -2.316 -9.835 -3.134) 10.579 ======================= Grid point 87 (32/96) ======================= q-point: ( 0.43 0.09 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 10.528 3.649 8.504) 14.017 0.962 ( 2.033 -3.784 5.558) 7.024 1.155 ( 0.345 4.147 3.761) 5.609 1.256 ( 2.922 1.374 -1.712) 3.655 1.301 ( -2.693 2.251 2.900) 4.553 1.448 ( -9.083 1.491 4.404) 10.204 1.776 ( 11.555 0.686 -7.059) 13.558 1.793 ( 2.535 -5.477 -5.989) 8.502 1.903 ( 0.219 0.145 -3.924) 3.932 2.029 ( -1.052 1.111 -5.509) 5.717 2.209 ( 3.448 -0.615 4.337) 5.575 2.358 ( -10.866 0.822 0.013) 10.897 2.555 ( -1.151 1.206 0.549) 1.756 2.577 ( -3.888 2.313 2.438) 5.139 2.770 ( 2.040 1.868 3.172) 4.209 2.873 ( -6.493 4.407 6.139) 9.963 3.004 ( -0.062 2.027 2.265) 3.040 3.039 ( -2.943 3.379 4.614) 6.432 3.217 ( 2.879 -2.332 -2.540) 4.492 3.283 ( -1.869 -2.760 -0.999) 3.479 3.369 ( 1.620 4.968 -2.803) 5.930 3.436 ( -3.696 5.396 -1.398) 6.688 3.644 ( 0.285 -1.829 -0.543) 1.929 3.651 ( -0.479 -3.079 -1.620) 3.513 4.393 ( 2.971 13.978 -0.073) 14.291 4.445 ( -2.384 9.089 -0.960) 9.446 4.643 ( 0.433 8.083 0.141) 8.096 4.673 ( -2.162 8.497 -0.546) 8.785 5.303 ( 1.361 -1.700 2.705) 3.473 5.348 ( -2.602 -1.916 2.707) 4.216 5.946 ( 4.169 0.994 -8.445) 9.471 6.060 ( -7.158 1.738 -8.116) 10.960 8.091 ( 13.840 -7.780 5.034) 16.656 8.279 ( -5.176 -10.112 7.244) 13.473 8.714 ( 12.821 -7.997 -3.892) 15.604 8.945 ( -9.421 -7.524 -3.735) 12.622 ======================= Grid point 91 (33/96) ======================= q-point: ( 0.00 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 17.702 -0.789) 17.719 0.710 ( 0.000 15.832 1.112) 15.871 1.129 ( 0.000 14.143 8.598) 16.552 1.181 ( 0.000 -7.455 -11.364) 13.592 1.227 ( 0.000 6.536 -7.370) 9.851 1.588 ( 0.000 -2.816 -0.337) 2.836 1.661 ( 0.000 -10.463 6.537) 12.337 1.712 ( 0.000 4.962 7.599) 9.075 1.959 ( 0.000 4.668 8.304) 9.526 2.184 ( 0.000 -1.512 -4.642) 4.882 2.298 ( 0.000 1.705 1.100) 2.029 2.306 ( 0.000 0.034 -1.525) 1.525 2.588 ( 0.000 -8.658 -1.934) 8.871 2.751 ( 0.000 10.482 -2.812) 10.852 2.822 ( 0.000 -11.857 2.767) 12.176 3.160 ( 0.000 1.801 -5.538) 5.824 3.202 ( 0.000 2.337 4.121) 4.737 3.251 ( 0.000 9.166 -0.222) 9.168 3.399 ( 0.000 -3.986 -5.661) 6.924 3.422 ( 0.000 9.228 -1.977) 9.437 3.493 ( 0.000 -4.270 2.641) 5.021 3.549 ( 0.000 -0.693 -4.292) 4.347 3.697 ( 0.000 2.143 3.781) 4.346 3.745 ( 0.000 2.456 1.633) 2.949 4.661 ( 0.000 7.505 -0.373) 7.515 4.765 ( 0.000 5.414 -1.340) 5.578 4.827 ( 0.000 29.706 1.708) 29.755 5.263 ( 0.000 0.357 -6.150) 6.160 5.411 ( 0.000 -1.848 2.053) 2.763 5.543 ( 0.000 10.147 -6.052) 11.815 5.939 ( 0.000 2.052 -8.361) 8.610 6.601 ( 0.000 -4.029 12.857) 13.474 6.745 ( 0.000 -1.164 -14.900) 14.945 7.768 ( 0.000 -18.502 -11.585) 21.829 8.249 ( 0.000 -14.251 13.781) 19.825 8.541 ( 0.000 -11.826 11.408) 16.431 ======================= Grid point 92 (34/96) ======================= q-point: ( 0.14 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 1.204 13.009 1.312) 13.131 0.777 ( 4.336 15.683 2.765) 16.505 1.164 ( 0.533 1.028 -8.864) 8.940 1.200 ( 2.452 3.779 -2.740) 5.272 1.288 ( 7.145 4.301 -2.462) 8.695 1.579 ( -0.780 -0.907 5.059) 5.198 1.648 ( -2.713 2.859 7.968) 8.889 1.732 ( 4.009 -5.347 2.438) 7.114 2.004 ( 1.940 3.661 3.661) 5.529 2.106 ( -6.972 -3.069 -4.760) 8.982 2.136 ( -6.544 5.672 4.265) 9.654 2.393 ( 2.130 -3.202 1.100) 4.000 2.566 ( -1.495 -8.011 -0.614) 8.173 2.820 ( -0.481 -10.412 0.398) 10.431 2.854 ( 7.447 9.346 -5.489) 13.151 3.099 ( -5.121 0.738 -4.818) 7.070 3.138 ( -5.935 4.832 0.932) 7.710 3.244 ( -2.043 7.418 3.864) 8.610 3.339 ( -2.968 -0.861 -2.628) 4.057 3.384 ( -7.161 -1.286 1.475) 7.424 3.478 ( 1.030 3.663 -0.536) 3.842 3.575 ( 1.475 0.659 -3.139) 3.530 3.659 ( -2.766 1.739 2.052) 3.858 3.722 ( -2.097 3.393 0.790) 4.066 4.662 ( -0.648 7.611 -0.980) 7.701 4.762 ( -0.109 16.263 -2.309) 16.427 4.843 ( 1.907 17.777 1.847) 17.974 5.148 ( -12.276 11.588 -5.961) 17.903 5.324 ( -1.149 -3.864 3.689) 5.465 5.512 ( -7.614 4.046 0.804) 8.660 5.870 ( -2.286 -0.340 -9.843) 10.111 6.415 ( -8.239 0.433 -4.590) 9.441 7.139 ( 24.404 -4.540 -1.198) 24.852 7.849 ( 7.959 -17.967 -5.498) 20.405 8.169 ( -2.614 -15.771 14.062) 21.290 8.729 ( 10.979 -12.846 3.065) 17.175 ======================= Grid point 93 (35/96) ======================= q-point: ( 0.29 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( 6.652 5.960 1.683) 9.088 0.865 ( 4.185 9.643 5.599) 11.910 1.185 ( 2.300 5.973 -5.177) 8.232 1.262 ( 3.151 -3.075 -6.806) 8.106 1.387 ( 0.694 2.598 2.457) 3.643 1.561 ( -3.128 -3.915 6.617) 8.301 1.660 ( 7.041 12.331 1.922) 14.329 1.778 ( -2.817 -2.573 -0.590) 3.861 1.956 ( -2.412 -4.087 -4.740) 6.708 1.976 ( -2.745 2.499 1.925) 4.182 2.140 ( 2.804 2.989 5.170) 6.598 2.414 ( 0.053 -3.735 2.393) 4.436 2.516 ( -3.014 -8.086 1.932) 8.843 2.772 ( -4.369 -5.756 -2.374) 7.606 2.917 ( -8.572 7.872 -5.092) 12.703 3.001 ( 2.137 1.590 -0.960) 2.832 3.071 ( 0.239 -0.162 -0.459) 0.543 3.128 ( -7.986 5.456 4.548) 10.688 3.253 ( -4.264 -0.024 3.817) 5.723 3.297 ( -2.611 1.714 -3.282) 4.530 3.471 ( -0.888 5.580 -0.324) 5.659 3.598 ( -0.057 3.209 -0.839) 3.317 3.624 ( -0.143 1.286 0.768) 1.505 3.680 ( -1.541 5.254 -1.776) 5.756 4.632 ( -1.631 7.242 -0.911) 7.479 4.756 ( -0.894 21.570 -3.606) 21.887 4.892 ( 1.814 10.855 -0.361) 11.011 4.923 ( -8.336 12.213 -0.951) 14.817 5.304 ( -2.847 -0.337 2.091) 3.548 5.349 ( -4.591 -2.086 4.991) 7.095 5.884 ( 2.906 -0.231 -10.086) 10.499 6.262 ( -7.585 2.951 -9.076) 12.190 7.579 ( 18.388 -10.003 1.877) 21.017 8.010 ( 4.187 -16.341 11.311) 20.310 8.231 ( 10.771 -15.189 -0.696) 18.634 8.851 ( 0.702 -11.517 -2.172) 11.741 ======================= Grid point 94 (36/96) ======================= q-point: ( 0.43 0.18 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 5.212 1.666 3.135) 6.307 0.926 ( 0.877 0.609 4.937) 5.051 1.245 ( 3.414 5.766 0.423) 6.714 1.300 ( -0.494 4.170 -1.745) 4.547 1.400 ( 2.559 6.100 4.574) 8.043 1.484 ( -4.444 2.577 4.761) 7.004 1.690 ( -1.552 -3.716 -4.963) 6.391 1.728 ( -3.241 -4.387 -7.226) 9.054 1.967 ( 6.091 3.147 -0.558) 6.879 2.032 ( 1.549 -0.592 -1.317) 2.118 2.179 ( 3.355 -1.715 4.679) 6.008 2.324 ( -8.431 -3.754 2.822) 9.651 2.543 ( 5.387 -0.256 0.433) 5.411 2.677 ( -6.466 -0.462 -1.798) 6.728 2.772 ( -0.844 2.065 3.248) 3.940 2.881 ( -9.185 0.426 7.247) 11.708 3.111 ( 2.749 0.735 1.446) 3.192 3.138 ( 4.605 4.023 -4.733) 7.732 3.175 ( -3.563 0.533 2.432) 4.347 3.229 ( -4.115 1.276 -4.592) 6.297 3.487 ( 2.651 6.510 -1.543) 7.196 3.555 ( -3.494 6.573 -1.250) 7.549 3.643 ( 1.348 2.830 0.474) 3.170 3.664 ( -0.644 4.112 -0.618) 4.208 4.627 ( 1.613 8.810 -1.195) 9.036 4.695 ( -4.563 13.627 -2.716) 14.625 4.853 ( 0.832 13.521 -0.487) 13.555 4.891 ( -1.852 11.986 -1.641) 12.238 5.267 ( 0.608 -1.383 3.347) 3.672 5.301 ( -2.100 -2.424 3.567) 4.797 5.974 ( 5.893 1.647 -9.689) 11.459 6.110 ( -7.438 3.263 -9.766) 12.702 7.864 ( 10.338 -14.880 6.363) 19.203 8.003 ( -3.774 -16.704 11.449) 20.599 8.520 ( 14.951 -10.823 -4.070) 18.901 8.766 ( -8.809 -10.083 -3.637) 13.875 ======================= Grid point 98 (37/96) ======================= q-point: ( 0.00 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 6.288 -3.134) 7.026 1.024 ( 0.000 16.449 -2.024) 16.573 1.121 ( 0.000 6.096 -4.069) 7.329 1.245 ( 0.000 -0.515 0.387) 0.644 1.362 ( 0.000 5.740 -5.187) 7.736 1.433 ( 0.000 -10.225 11.092) 15.086 1.558 ( 0.000 -1.595 -5.073) 5.318 1.912 ( 0.000 12.900 4.303) 13.599 2.082 ( 0.000 6.164 5.051) 7.969 2.144 ( 0.000 -0.714 -0.902) 1.150 2.260 ( 0.000 -3.178 1.238) 3.411 2.342 ( 0.000 -0.234 1.974) 1.988 2.439 ( 0.000 -3.426 1.769) 3.856 2.574 ( 0.000 -12.457 0.761) 12.480 2.930 ( 0.000 6.243 -1.648) 6.457 3.122 ( 0.000 -5.835 -9.238) 10.926 3.212 ( 0.000 -0.913 5.244) 5.323 3.322 ( 0.000 -2.651 -5.788) 6.366 3.442 ( 0.000 8.505 0.162) 8.506 3.482 ( 0.000 3.118 1.408) 3.421 3.540 ( 0.000 -0.237 -5.919) 5.924 3.615 ( 0.000 9.306 -3.016) 9.783 3.700 ( 0.000 -0.639 7.257) 7.285 3.789 ( 0.000 1.895 3.558) 4.031 4.707 ( 0.000 0.537 2.895) 2.944 4.807 ( 0.000 -0.575 1.730) 1.823 5.201 ( 0.000 -4.584 0.733) 4.643 5.319 ( 0.000 -0.729 0.494) 0.880 5.573 ( 0.000 33.917 -5.542) 34.367 5.800 ( 0.000 13.078 -13.719) 18.954 5.996 ( 0.000 5.458 0.373) 5.470 6.538 ( 0.000 -1.738 7.695) 7.889 6.713 ( 0.000 -1.871 -13.502) 13.631 7.355 ( 0.000 -22.757 -11.070) 25.307 7.945 ( 0.000 -16.083 16.770) 23.235 8.319 ( 0.000 -11.641 7.171) 13.672 ======================= Grid point 99 (38/96) ======================= q-point: ( 0.14 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( -3.267 12.341 -1.336) 12.836 1.078 ( 2.450 12.980 1.929) 13.349 1.092 ( 0.433 -1.974 -4.730) 5.144 1.285 ( 1.998 3.071 -5.714) 6.788 1.388 ( 2.503 2.063 -1.484) 3.567 1.458 ( 2.671 -5.179 8.567) 10.361 1.614 ( 5.034 -2.713 -4.210) 7.101 1.887 ( -2.514 10.374 1.532) 10.784 2.068 ( -6.355 2.822 -0.204) 6.956 2.091 ( -0.673 2.530 0.706) 2.712 2.275 ( 3.102 6.348 6.323) 9.482 2.305 ( -4.674 -1.495 5.615) 7.457 2.386 ( -2.979 -9.483 1.574) 10.064 2.603 ( 2.612 -10.964 -1.871) 11.426 2.984 ( 0.323 -1.047 -0.554) 1.228 3.047 ( -3.932 -3.251 -7.069) 8.718 3.190 ( -1.870 2.175 2.194) 3.612 3.306 ( -4.185 -2.701 -1.273) 5.141 3.361 ( -4.739 3.909 -2.326) 6.569 3.418 ( -3.260 5.363 -1.661) 6.492 3.587 ( 1.140 4.656 1.044) 4.906 3.637 ( 2.820 5.191 -2.695) 6.493 3.701 ( -1.488 4.538 2.727) 5.499 3.774 ( 0.262 1.523 2.312) 2.781 4.737 ( 1.270 1.688 1.283) 2.472 4.845 ( 4.448 0.211 1.504) 4.701 5.201 ( -0.926 -1.525 0.414) 1.831 5.271 ( -3.948 0.260 0.980) 4.077 5.469 ( -8.936 27.555 -4.565) 29.325 5.660 ( -15.104 10.883 -3.396) 18.923 5.875 ( -3.027 1.298 -7.937) 8.593 6.465 ( -3.504 5.305 -8.196) 10.373 7.031 ( 18.275 -6.454 -4.046) 19.798 7.476 ( 13.346 -18.632 -2.618) 23.068 7.852 ( -4.321 -15.796 17.589) 24.033 8.482 ( 10.427 -12.897 2.384) 16.755 ======================= Grid point 100 (39/96) ======================= q-point: ( 0.29 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 0.135 8.012 -0.333) 8.020 1.021 ( -3.562 4.948 3.133) 6.855 1.224 ( 7.751 -0.762 -4.250) 8.872 1.327 ( 2.698 7.419 -3.762) 8.745 1.437 ( 2.956 2.177 -0.336) 3.686 1.528 ( 3.180 1.683 5.327) 6.428 1.713 ( 3.323 -3.813 -2.016) 5.445 1.786 ( -7.751 -0.221 -7.360) 10.691 1.964 ( -3.224 7.728 5.000) 9.753 2.056 ( -1.489 4.241 1.591) 4.768 2.186 ( -4.280 -1.254 3.453) 5.640 2.312 ( -4.223 -9.938 3.966) 11.503 2.416 ( 7.706 5.011 5.846) 10.894 2.632 ( -1.222 -8.001 -4.568) 9.294 2.872 ( -4.879 -6.341 0.335) 8.008 2.983 ( -6.546 -6.144 3.395) 9.598 3.173 ( -5.552 -3.741 3.325) 7.475 3.176 ( -1.178 8.829 -6.806) 11.210 3.287 ( -3.408 7.400 1.876) 8.360 3.381 ( -1.215 3.682 -6.249) 7.354 3.575 ( -0.828 4.488 1.655) 4.854 3.685 ( 3.013 5.970 0.796) 6.734 3.707 ( 0.923 6.664 -0.649) 6.759 3.785 ( 0.033 4.408 -1.379) 4.619 4.743 ( 0.173 4.070 0.521) 4.107 4.956 ( 4.933 2.792 -2.497) 6.194 5.094 ( -8.016 7.534 -2.108) 11.201 5.213 ( -4.306 5.723 1.215) 7.264 5.302 ( -4.970 6.307 -0.092) 8.031 5.398 ( -8.777 8.465 1.917) 12.343 5.879 ( 2.919 -0.520 -11.236) 11.621 6.348 ( -8.047 5.143 -14.668) 17.503 7.335 ( 13.179 -12.934 4.311) 18.961 7.727 ( 2.537 -11.259 18.681) 21.959 7.935 ( 17.592 -14.032 -2.266) 22.616 8.617 ( 2.097 -12.581 -1.651) 12.861 ======================= Grid point 101 (40/96) ======================= q-point: ( 0.43 0.27 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 1.836 3.065 0.858) 3.674 0.956 ( -2.639 2.129 2.391) 4.149 1.367 ( 5.716 1.313 -2.274) 6.290 1.391 ( 3.233 8.062 -0.038) 8.686 1.508 ( 2.462 3.427 -0.535) 4.254 1.570 ( 1.150 8.224 0.618) 8.327 1.624 ( -5.197 -4.212 -4.459) 8.040 1.700 ( -4.807 2.133 -1.353) 5.430 1.941 ( 2.255 -2.438 6.104) 6.949 2.030 ( -4.284 -2.465 1.584) 5.191 2.162 ( 3.311 0.443 2.003) 3.895 2.242 ( -3.147 -3.235 -0.085) 4.514 2.507 ( 1.732 -4.518 0.697) 4.889 2.578 ( -4.012 -6.271 1.041) 7.517 2.828 ( 2.908 3.787 4.568) 6.608 2.917 ( -1.846 -4.061 2.089) 4.925 3.073 ( -4.015 2.755 0.472) 4.892 3.088 ( -4.305 -2.619 -0.910) 5.121 3.286 ( 1.863 6.262 -1.571) 6.719 3.335 ( -2.830 5.098 -3.199) 6.650 3.616 ( 4.042 6.543 -0.515) 7.708 3.691 ( -2.646 6.955 -0.316) 7.448 3.742 ( 2.270 6.420 -0.482) 6.826 3.774 ( -0.997 5.969 -2.224) 6.448 4.778 ( 3.956 6.578 -0.417) 7.687 4.901 ( -7.745 8.376 -2.336) 11.645 5.055 ( 2.310 5.100 -3.616) 6.665 5.111 ( -3.936 8.262 -3.885) 9.942 5.266 ( 0.203 0.179 4.663) 4.671 5.297 ( -2.631 4.611 2.572) 5.899 5.989 ( 7.735 -1.213 -11.706) 14.083 6.167 ( -9.505 1.096 -13.445) 16.502 7.564 ( 9.286 -12.899 10.425) 19.007 7.697 ( -4.073 -12.373 15.217) 20.031 8.308 ( 16.518 -10.692 -3.390) 19.966 8.557 ( -7.965 -11.245 -3.069) 14.118 ======================= Grid point 105 (41/96) ======================= q-point: ( 0.00 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 0.000 2.283 -0.497) 2.337 1.154 ( 0.000 -3.681 -2.450) 4.422 1.237 ( 0.000 -6.560 4.745) 8.096 1.353 ( 0.000 9.001 0.633) 9.023 1.393 ( 0.000 14.341 3.132) 14.679 1.408 ( 0.000 3.031 -3.900) 4.939 1.569 ( 0.000 2.908 -5.727) 6.423 2.005 ( 0.000 -4.603 -4.508) 6.443 2.062 ( 0.000 -7.198 -2.085) 7.494 2.210 ( 0.000 -7.660 4.681) 8.977 2.277 ( 0.000 9.050 0.325) 9.056 2.318 ( 0.000 7.854 7.577) 10.913 2.408 ( 0.000 -1.026 -3.829) 3.964 2.517 ( 0.000 7.515 8.950) 11.687 2.918 ( 0.000 -7.352 -5.209) 9.010 2.979 ( 0.000 -7.777 -2.859) 8.286 3.185 ( 0.000 -1.224 4.723) 4.879 3.343 ( 0.000 4.588 -7.198) 8.536 3.482 ( 0.000 -4.640 3.059) 5.558 3.534 ( 0.000 -0.448 -5.675) 5.693 3.589 ( 0.000 6.352 0.595) 6.380 3.745 ( 0.000 5.496 4.375) 7.025 3.749 ( 0.000 3.167 -0.207) 3.174 3.827 ( 0.000 2.734 0.191) 2.740 4.705 ( 0.000 -0.478 3.973) 4.002 4.771 ( 0.000 -2.514 3.841) 4.591 5.122 ( 0.000 -2.956 0.389) 2.982 5.242 ( 0.000 -4.898 0.459) 4.920 5.966 ( 0.000 6.006 -9.051) 10.862 6.185 ( 0.000 22.372 -18.437) 28.990 6.207 ( 0.000 12.815 -3.124) 13.190 6.560 ( 0.000 4.957 4.295) 6.559 6.706 ( 0.000 3.423 -3.573) 4.948 6.910 ( 0.000 -21.486 -10.528) 23.926 7.645 ( 0.000 -13.582 19.646) 23.883 8.064 ( 0.000 -14.622 6.444) 15.979 ======================= Grid point 106 (42/96) ======================= q-point: ( 0.14 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 3.377 1.706 -2.104) 4.330 1.114 ( -3.665 2.995 -2.501) 5.353 1.207 ( -2.568 -3.622 4.540) 6.350 1.366 ( 1.102 2.741 -0.685) 3.033 1.395 ( 3.615 6.850 1.135) 7.828 1.465 ( 3.476 4.761 1.177) 6.011 1.633 ( 4.602 4.987 -5.626) 8.815 1.984 ( -4.142 0.819 -6.176) 7.481 2.018 ( -1.412 -8.209 -3.124) 8.896 2.175 ( -3.646 -7.296 4.387) 9.261 2.250 ( -2.987 8.240 4.884) 10.034 2.330 ( -2.610 5.972 5.199) 8.337 2.415 ( 2.328 -5.830 -3.876) 7.378 2.506 ( 1.701 10.952 8.799) 14.152 2.851 ( -6.606 -8.806 -7.200) 13.154 2.953 ( -2.621 -6.970 2.872) 7.981 3.176 ( -1.819 -3.172 4.226) 5.588 3.341 ( -5.891 0.820 -0.013) 5.948 3.397 ( 3.411 3.416 -6.983) 8.489 3.514 ( -4.270 3.872 -2.064) 6.122 3.645 ( 2.278 1.883 -0.612) 3.018 3.747 ( 1.271 4.226 0.908) 4.505 3.787 ( 1.544 1.621 3.436) 4.101 3.825 ( 1.549 5.828 -2.166) 6.408 4.746 ( 2.641 -0.217 2.884) 3.917 4.826 ( 6.054 -1.747 3.069) 7.008 5.137 ( 1.497 -2.662 0.890) 3.182 5.243 ( -0.256 -3.023 0.295) 3.048 5.790 ( -21.612 7.070 -3.854) 23.063 5.904 ( -8.374 5.578 -12.824) 16.300 6.010 ( -15.430 15.593 -3.373) 22.195 6.587 ( -6.044 1.710 -20.404) 21.349 6.926 ( 14.148 0.234 2.756) 14.416 7.189 ( 25.616 -9.092 -0.129) 27.182 7.586 ( -2.120 -9.955 21.420) 23.715 8.207 ( 9.781 -15.427 3.055) 18.520 ======================= Grid point 107 (43/96) ======================= q-point: ( 0.29 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( -3.200 5.340 -1.835) 6.490 1.088 ( -2.271 3.561 -1.014) 4.344 1.204 ( 4.807 -0.778 -0.760) 4.928 1.425 ( 4.667 -0.509 -1.004) 4.801 1.506 ( 6.148 3.770 2.099) 7.511 1.530 ( 2.350 0.683 1.852) 3.069 1.694 ( 1.461 2.951 -2.854) 4.357 1.843 ( -7.455 5.635 -8.264) 12.475 2.024 ( -2.722 -6.891 -0.929) 7.467 2.107 ( -0.940 -4.147 3.297) 5.380 2.153 ( -5.595 6.610 4.156) 9.606 2.230 ( -3.606 5.368 6.962) 9.502 2.462 ( -1.107 -7.563 -5.475) 9.402 2.559 ( 0.836 3.672 5.440) 6.617 2.742 ( -2.188 -6.453 -1.828) 7.055 2.866 ( -4.202 -5.036 5.549) 8.591 3.088 ( -4.372 -2.182 3.123) 5.800 3.305 ( 0.894 2.170 -1.781) 2.946 3.403 ( -6.333 4.278 -0.582) 7.665 3.451 ( -0.079 4.159 -6.135) 7.412 3.656 ( 2.038 4.106 1.718) 4.895 3.797 ( 3.047 3.496 -2.613) 5.323 3.837 ( 2.203 5.393 -0.259) 5.832 3.854 ( 0.777 3.890 -0.839) 4.054 4.800 ( 3.206 2.335 1.772) 4.345 4.977 ( 7.625 -0.214 -1.428) 7.761 5.173 ( 0.656 -0.474 0.860) 1.181 5.210 ( -2.474 1.025 0.741) 2.778 5.423 ( -13.517 5.239 -1.701) 14.596 5.632 ( -14.660 10.655 -4.391) 18.647 5.846 ( -2.732 -2.949 -9.387) 10.212 6.348 ( -14.653 -8.097 -19.307) 25.555 7.233 ( 14.586 5.190 7.612) 17.252 7.586 ( 1.521 -2.537 19.193) 19.419 7.702 ( 23.176 -9.641 -1.499) 25.146 8.348 ( 3.257 -14.995 -0.061) 15.345 ======================= Grid point 108 (44/96) ======================= q-point: ( 0.43 0.36 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.031 5.023 -0.941) 5.110 1.029 ( -2.734 5.748 -0.104) 6.366 1.342 ( 7.768 -2.964 -6.409) 10.498 1.480 ( -4.407 -5.992 -6.108) 9.625 1.546 ( 4.349 6.031 3.421) 8.185 1.608 ( 0.795 2.547 3.634) 4.508 1.711 ( 1.946 -0.236 -1.447) 2.437 1.768 ( -0.206 9.846 -3.715) 10.525 1.913 ( -4.358 -6.998 4.275) 9.286 1.971 ( -7.600 4.654 6.764) 11.188 2.195 ( 3.809 1.856 0.609) 4.280 2.241 ( 2.693 3.370 -0.463) 4.339 2.379 ( -2.737 -7.402 -0.982) 7.953 2.475 ( -8.229 -3.456 3.941) 9.757 2.757 ( 3.570 -9.556 0.252) 10.204 2.829 ( -2.401 -6.142 3.094) 7.285 3.091 ( 5.102 6.808 1.566) 8.650 3.233 ( -7.618 8.087 -0.060) 11.110 3.364 ( 1.943 1.563 -0.934) 2.663 3.411 ( -2.654 2.657 -2.373) 4.443 3.738 ( 4.829 5.738 -0.381) 7.509 3.815 ( -2.271 5.460 -1.155) 6.025 3.858 ( 1.305 4.246 -2.385) 5.042 3.871 ( 0.298 3.953 -1.823) 4.363 4.893 ( 6.448 5.548 -0.051) 8.507 5.045 ( -6.810 6.542 -2.815) 9.854 5.112 ( 3.034 1.903 -3.129) 4.756 5.202 ( -5.047 2.359 -2.370) 6.054 5.288 ( 3.234 2.234 2.530) 4.675 5.408 ( -7.990 4.951 -0.545) 9.416 5.879 ( 6.021 -10.379 -11.064) 16.321 6.069 ( -12.373 -11.937 -13.900) 22.109 7.472 ( 8.900 4.342 10.716) 14.591 7.583 ( -2.389 1.495 14.410) 14.683 8.097 ( 15.708 -10.973 -1.462) 19.217 8.319 ( -6.310 -13.173 -1.261) 14.660 ======================= Grid point 112 (45/96) ======================= q-point: ( 0.00 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.000 1.125 4.236) 4.383 1.083 ( 0.000 -2.456 -0.008) 2.456 1.172 ( 0.000 2.357 1.171) 2.631 1.284 ( 0.000 -6.780 1.200) 6.886 1.649 ( 0.000 12.798 -2.162) 12.980 1.672 ( 0.000 7.550 -7.087) 10.355 1.688 ( 0.000 14.460 3.016) 14.771 1.846 ( 0.000 -9.554 -5.193) 10.874 1.887 ( 0.000 -10.013 -1.290) 10.096 1.977 ( 0.000 -13.477 3.794) 14.001 2.457 ( 0.000 4.927 5.591) 7.452 2.471 ( 0.000 4.195 -2.627) 4.950 2.493 ( 0.000 10.555 -3.880) 11.245 2.677 ( 0.000 7.758 8.603) 11.584 2.720 ( 0.000 -11.517 -9.856) 15.159 2.824 ( 0.000 -7.776 4.005) 8.747 3.200 ( 0.000 3.724 4.810) 6.083 3.328 ( 0.000 -7.936 4.252) 9.004 3.455 ( 0.000 4.106 -4.371) 5.997 3.515 ( 0.000 -1.824 -4.950) 5.275 3.691 ( 0.000 4.090 1.668) 4.417 3.750 ( 0.000 -1.874 2.952) 3.496 3.848 ( 0.000 3.832 -1.212) 4.019 3.876 ( 0.000 1.006 -3.745) 3.878 4.701 ( 0.000 0.363 4.814) 4.828 4.724 ( 0.000 -1.960 5.012) 5.382 5.100 ( 0.000 0.846 -0.443) 0.955 5.150 ( 0.000 -4.023 -0.351) 4.038 6.115 ( 0.000 9.655 -6.661) 11.730 6.307 ( 0.000 -6.654 -14.047) 15.543 6.397 ( 0.000 7.119 -12.695) 14.555 6.561 ( 0.000 -12.077 -16.166) 20.179 6.741 ( 0.000 11.478 4.612) 12.370 6.863 ( 0.000 3.722 1.811) 4.139 7.502 ( 0.000 3.167 19.202) 19.461 7.748 ( 0.000 -16.891 9.825) 19.541 ======================= Grid point 113 (46/96) ======================= q-point: ( 0.14 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 1.988 0.946 -0.907) 2.381 1.119 ( 1.381 -3.565 1.126) 3.986 1.167 ( 1.021 4.736 1.115) 4.972 1.288 ( 0.788 -6.598 1.387) 6.789 1.595 ( -0.732 10.737 -1.995) 10.945 1.646 ( -3.140 10.266 2.542) 11.033 1.769 ( -0.385 3.081 -1.230) 3.339 1.847 ( 5.304 -4.622 -5.189) 8.741 1.890 ( -1.291 -7.817 -0.174) 7.925 2.011 ( 3.708 -9.015 -1.681) 9.892 2.401 ( -5.086 3.583 -1.667) 6.441 2.410 ( -4.635 4.351 4.689) 7.899 2.467 ( -3.675 8.101 -2.077) 9.135 2.635 ( -5.235 -5.438 -4.788) 8.939 2.718 ( 0.723 1.945 4.224) 4.706 2.813 ( -1.696 -6.358 5.290) 8.443 3.157 ( -2.906 2.535 4.372) 5.829 3.260 ( -3.295 -6.278 3.756) 8.023 3.503 ( 3.175 4.544 -6.472) 8.522 3.551 ( -0.484 -0.266 -5.097) 5.127 3.687 ( 0.834 2.416 2.190) 3.366 3.735 ( 0.098 -2.291 2.806) 3.624 3.874 ( 2.192 3.674 -1.442) 4.515 3.898 ( 1.696 1.317 -3.106) 3.776 4.750 ( 4.204 0.945 3.998) 5.878 4.784 ( 5.952 -2.275 4.071) 7.561 5.122 ( 2.040 1.145 -0.359) 2.367 5.173 ( 1.967 -3.617 -0.406) 4.137 5.897 ( -19.355 4.724 -4.978) 20.535 5.957 ( -16.011 -0.393 -9.633) 18.690 6.255 ( -17.036 9.741 -9.147) 21.651 6.446 ( -13.472 -10.548 -16.044) 23.456 7.036 ( 21.046 4.660 0.895) 21.574 7.106 ( 19.603 -2.228 2.315) 19.864 7.564 ( 6.345 10.160 16.923) 20.734 7.876 ( 9.330 -17.923 6.669) 21.278 ======================= Grid point 114 (47/96) ======================= q-point: ( 0.29 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -0.916 2.808 -2.230) 3.701 1.134 ( 3.157 0.059 -5.061) 5.966 1.229 ( 2.249 3.169 1.111) 4.042 1.319 ( 2.160 -6.168 0.779) 6.581 1.600 ( 0.507 5.300 2.037) 5.700 1.605 ( 0.021 4.203 -0.926) 4.304 1.735 ( -1.500 -0.170 1.313) 2.001 1.816 ( -2.341 -8.078 4.443) 9.512 1.990 ( 1.065 4.878 -6.652) 8.317 2.066 ( 3.267 -0.740 -5.380) 6.338 2.299 ( -6.436 1.439 5.049) 8.306 2.309 ( -4.027 2.159 5.314) 7.008 2.369 ( -3.787 3.621 -5.355) 7.492 2.526 ( -3.664 -7.107 -3.292) 8.647 2.663 ( -6.701 1.320 5.769) 8.941 2.762 ( -3.418 -6.315 5.702) 9.169 3.143 ( 2.803 6.578 2.917) 7.723 3.268 ( 3.261 -4.912 1.287) 6.034 3.479 ( -5.154 2.934 -2.950) 6.624 3.503 ( -3.096 0.654 -3.696) 4.865 3.737 ( 4.546 3.952 0.480) 6.043 3.800 ( 4.596 -2.104 -1.203) 5.196 3.915 ( 1.394 2.559 -1.899) 3.478 3.924 ( 0.605 1.810 -2.117) 2.850 4.858 ( 6.525 3.821 2.017) 7.826 4.939 ( 8.834 -3.710 0.808) 9.616 5.171 ( 2.623 1.410 -0.043) 2.979 5.209 ( 0.996 -1.577 -0.349) 1.897 5.546 ( -13.568 7.420 -4.541) 16.118 5.692 ( -10.441 -5.965 -9.376) 15.248 5.877 ( -18.678 8.889 -4.038) 21.076 6.103 ( -18.625 -13.552 -11.587) 25.784 7.401 ( 15.606 7.475 2.798) 17.529 7.531 ( 19.902 -6.720 1.334) 21.048 7.701 ( 5.969 13.367 12.059) 18.967 8.027 ( 4.674 -17.455 3.720) 18.449 ======================= Grid point 115 (48/96) ======================= q-point: ( 0.43 0.45 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 2.048 6.764 -2.874) 7.629 1.165 ( -1.785 7.098 -3.039) 7.925 1.257 ( 3.239 -5.380 -4.927) 7.982 1.330 ( -2.373 -8.034 -3.778) 9.190 1.635 ( 4.033 2.763 2.464) 5.475 1.649 ( 2.802 1.457 1.186) 3.374 1.712 ( -0.968 0.432 1.642) 1.955 1.765 ( -4.383 -5.135 4.315) 8.013 1.978 ( 2.576 9.204 -2.751) 9.946 2.081 ( -4.321 4.614 2.700) 6.874 2.163 ( -2.188 -4.379 0.277) 4.903 2.239 ( -6.462 -6.758 1.104) 9.415 2.365 ( 5.659 8.733 0.133) 10.407 2.504 ( -6.802 6.173 3.273) 9.751 2.560 ( 4.100 -10.050 -0.019) 10.855 2.668 ( -5.523 -9.034 2.629) 10.910 3.245 ( 6.216 7.277 1.283) 9.656 3.347 ( 3.697 -2.267 -0.176) 4.340 3.368 ( -5.308 4.434 -0.546) 6.938 3.429 ( -3.901 -1.072 -1.462) 4.301 3.834 ( 4.512 3.854 -1.154) 6.045 3.881 ( 3.052 -0.365 -2.342) 3.864 3.905 ( -1.968 2.495 -1.639) 3.576 3.925 ( -0.917 0.906 -2.092) 2.457 5.011 ( 8.605 6.331 -0.778) 10.711 5.110 ( 7.459 -2.402 -3.269) 8.491 5.166 ( -5.299 4.217 -1.891) 7.031 5.208 ( -1.272 -0.724 -0.813) 1.674 5.392 ( -0.625 8.459 -2.229) 8.770 5.511 ( -10.007 6.292 -4.027) 12.488 5.631 ( -1.329 -11.910 -5.526) 13.197 5.769 ( -13.305 -15.810 -7.818) 22.093 7.649 ( 8.785 11.029 5.513) 15.139 7.742 ( -0.333 13.185 8.049) 15.451 7.876 ( 12.216 -11.246 1.926) 16.716 8.039 ( -3.747 -15.140 2.266) 15.760 ======================= Grid point 154 (49/96) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 0.000 12.913) 12.913 0.686 ( 0.000 0.000 17.059) 17.059 0.834 ( 0.000 0.000 17.908) 17.908 0.931 ( 0.000 0.000 -10.024) 10.024 1.254 ( 0.000 0.000 -12.421) 12.421 1.376 ( 0.000 0.000 -10.107) 10.107 1.874 ( 0.000 0.000 11.160) 11.160 1.998 ( 0.000 0.000 1.371) 1.371 2.081 ( 0.000 0.000 5.806) 5.806 2.142 ( 0.000 0.000 -6.434) 6.434 2.191 ( 0.000 0.000 -0.136) 0.136 2.283 ( 0.000 0.000 -6.254) 6.254 2.416 ( 0.000 0.000 8.313) 8.313 2.704 ( 0.000 0.000 -5.208) 5.208 2.988 ( 0.000 0.000 -1.791) 1.791 3.037 ( 0.000 0.000 -0.460) 0.460 3.075 ( 0.000 0.000 0.805) 0.805 3.151 ( 0.000 0.000 7.239) 7.239 3.217 ( 0.000 0.000 -5.138) 5.138 3.387 ( 0.000 0.000 -4.013) 4.013 3.562 ( 0.000 0.000 0.932) 0.932 3.580 ( 0.000 0.000 1.058) 1.058 3.659 ( 0.000 0.000 -2.155) 2.155 3.675 ( 0.000 0.000 0.474) 0.474 4.138 ( 0.000 0.000 3.713) 3.713 4.327 ( 0.000 0.000 -5.504) 5.504 4.628 ( 0.000 0.000 0.820) 0.820 4.632 ( 0.000 0.000 0.916) 0.916 5.499 ( 0.000 0.000 3.640) 3.640 5.701 ( 0.000 0.000 -4.144) 4.144 5.730 ( 0.000 0.000 12.968) 12.968 6.446 ( 0.000 0.000 -19.164) 19.164 7.095 ( 0.000 0.000 22.146) 22.146 7.883 ( 0.000 0.000 -17.223) 17.223 8.778 ( 0.000 0.000 10.843) 10.843 9.091 ( 0.000 0.000 -5.231) 5.231 ======================= Grid point 155 (50/96) ======================= q-point: ( 0.14 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 6.279 0.000 8.086) 10.237 0.762 ( 7.138 0.000 14.657) 16.303 0.847 ( -2.450 0.000 -7.447) 7.840 1.046 ( 14.557 0.000 11.885) 18.792 1.276 ( 2.083 0.000 -11.432) 11.620 1.483 ( 7.449 0.000 -6.423) 9.836 1.772 ( -7.251 0.000 8.759) 11.371 1.943 ( -5.038 0.000 0.782) 5.098 2.008 ( -10.894 0.000 0.194) 10.896 2.075 ( -5.852 0.000 -5.632) 8.122 2.168 ( 5.360 0.000 5.698) 7.822 2.407 ( 4.615 0.000 -7.123) 8.487 2.464 ( 4.076 0.000 7.622) 8.643 2.724 ( 1.572 0.000 -3.923) 4.227 2.863 ( -8.566 0.000 -3.143) 9.124 2.933 ( -4.387 0.000 -2.051) 4.843 3.144 ( 2.011 0.000 4.597) 5.017 3.154 ( 0.436 0.000 6.210) 6.225 3.297 ( 2.564 0.000 -2.322) 3.459 3.381 ( -0.719 0.000 -4.259) 4.319 3.479 ( -7.843 0.000 0.749) 7.879 3.523 ( -2.464 0.000 -1.753) 3.024 3.599 ( -3.942 0.000 1.358) 4.169 3.689 ( -0.703 0.000 -1.809) 1.940 4.155 ( 1.685 0.000 3.682) 4.049 4.337 ( 0.835 0.000 -5.211) 5.277 4.602 ( -1.875 0.000 1.571) 2.446 4.633 ( -0.535 0.000 0.059) 0.538 5.478 ( -2.307 0.000 4.640) 5.182 5.654 ( -5.215 0.000 11.506) 12.633 5.710 ( -0.573 0.000 -6.059) 6.086 6.260 ( -12.974 0.000 -13.876) 18.997 7.402 ( 23.856 0.000 13.602) 27.461 8.008 ( 11.569 0.000 -14.678) 18.689 8.767 ( -0.926 0.000 11.299) 11.337 9.108 ( 0.451 0.000 -6.618) 6.633 ======================= Grid point 156 (51/96) ======================= q-point: ( 0.29 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 13.880 0.000 5.649) 14.985 0.904 ( 9.409 0.000 -7.444) 11.998 0.945 ( 10.548 0.000 10.124) 14.620 1.324 ( 2.085 0.000 -8.008) 8.275 1.369 ( 16.629 0.000 7.632) 18.297 1.503 ( -7.388 0.000 10.096) 12.511 1.667 ( -6.098 0.000 0.985) 6.177 1.820 ( -6.391 0.000 -0.832) 6.445 1.845 ( -0.972 0.000 -4.430) 4.536 1.939 ( -7.198 0.000 -5.707) 9.186 2.225 ( -1.012 0.000 0.350) 1.070 2.382 ( -7.171 0.000 -9.151) 11.626 2.555 ( 4.759 0.000 7.265) 8.685 2.744 ( -0.039 0.000 -0.077) 0.087 2.749 ( -1.170 0.000 2.018) 2.332 2.909 ( 1.371 0.000 -1.110) 1.764 3.150 ( -1.110 0.000 6.117) 6.217 3.177 ( 2.046 0.000 2.768) 3.442 3.240 ( -5.673 0.000 3.357) 6.592 3.319 ( -7.400 0.000 1.011) 7.469 3.354 ( -1.995 0.000 -4.440) 4.868 3.438 ( -7.087 0.000 -1.958) 7.352 3.587 ( 2.563 0.000 -2.315) 3.453 3.661 ( -1.538 0.000 -2.588) 3.011 4.204 ( 3.133 0.000 3.313) 4.559 4.352 ( 0.370 0.000 -3.864) 3.881 4.563 ( -1.735 0.000 1.604) 2.363 4.611 ( -1.558 0.000 -0.677) 1.698 5.420 ( -2.676 0.000 6.062) 6.626 5.537 ( -5.709 0.000 8.719) 10.421 5.713 ( 0.993 0.000 -9.030) 9.084 6.022 ( -10.353 0.000 -12.938) 16.570 7.891 ( 23.173 0.000 8.829) 24.798 8.288 ( 14.751 0.000 -9.457) 17.522 8.736 ( -2.332 0.000 9.825) 10.098 9.071 ( -4.521 0.000 -6.907) 8.255 ======================= Grid point 157 (52/96) ======================= q-point: ( 0.43 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 15.141 0.000 9.224) 17.729 1.159 ( 10.141 0.000 5.627) 11.598 1.164 ( 13.604 0.000 -3.182) 13.971 1.282 ( -12.262 0.000 11.914) 17.097 1.314 ( -4.254 0.000 -0.656) 4.304 1.448 ( -12.967 0.000 1.302) 13.033 1.713 ( 16.058 0.000 0.902) 16.083 1.740 ( -0.374 0.000 -4.717) 4.732 1.804 ( -5.786 0.000 -6.396) 8.625 1.904 ( 0.809 0.000 -4.938) 5.004 2.142 ( -5.174 0.000 -6.790) 8.537 2.185 ( -9.275 0.000 -7.380) 11.853 2.647 ( 4.192 0.000 6.471) 7.710 2.716 ( -2.600 0.000 4.136) 4.886 2.812 ( 5.850 0.000 7.197) 9.275 2.914 ( -2.610 0.000 5.696) 6.265 3.096 ( -1.262 0.000 5.342) 5.489 3.163 ( -6.223 0.000 5.644) 8.401 3.225 ( 2.364 0.000 -2.085) 3.152 3.234 ( 3.367 0.000 -1.277) 3.600 3.302 ( -3.188 0.000 -3.663) 4.856 3.309 ( -5.297 0.000 -3.291) 6.236 3.625 ( 1.053 0.000 -3.005) 3.184 3.639 ( -0.689 0.000 -2.785) 2.869 4.274 ( 3.629 0.000 2.095) 4.190 4.336 ( -2.192 0.000 -0.610) 2.275 4.548 ( 0.506 0.000 0.008) 0.506 4.575 ( -1.827 0.000 -0.965) 2.066 5.397 ( 0.647 0.000 5.557) 5.594 5.442 ( -3.626 0.000 5.589) 6.662 5.754 ( 3.288 0.000 -10.027) 10.552 5.852 ( -6.641 0.000 -11.580) 13.349 8.287 ( 15.765 0.000 7.455) 17.439 8.481 ( -0.730 0.000 2.687) 2.784 8.733 ( 6.294 0.000 -1.194) 6.406 8.927 ( -9.582 0.000 -6.317) 11.477 ======================= Grid point 161 (53/96) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 0.000 8.740 9.300) 12.762 0.590 ( 0.000 -0.485 13.994) 14.003 0.958 ( 0.000 3.179 -10.089) 10.578 1.068 ( 0.000 14.530 14.548) 20.561 1.114 ( 0.000 -8.607 -12.528) 15.200 1.480 ( 0.000 4.804 -7.376) 8.802 1.865 ( 0.000 -0.176 11.477) 11.478 1.962 ( 0.000 -3.877 3.817) 5.441 2.102 ( 0.000 0.023 7.800) 7.800 2.121 ( 0.000 -1.219 -4.797) 4.950 2.225 ( 0.000 0.683 -2.328) 2.426 2.233 ( 0.000 3.160 -1.343) 3.434 2.515 ( 0.000 5.353 -2.175) 5.778 2.658 ( 0.000 -5.196 -5.596) 7.636 3.040 ( 0.000 4.421 -0.539) 4.454 3.078 ( 0.000 -3.625 4.025) 5.417 3.110 ( 0.000 4.341 0.795) 4.413 3.145 ( 0.000 4.430 0.657) 4.478 3.245 ( 0.000 4.223 -2.758) 5.043 3.379 ( 0.000 -3.402 -5.644) 6.590 3.551 ( 0.000 -2.878 0.675) 2.956 3.589 ( 0.000 1.480 0.592) 1.594 3.649 ( 0.000 0.631 0.689) 0.934 3.681 ( 0.000 3.042 -1.724) 3.496 4.297 ( 0.000 15.743 3.597) 16.149 4.492 ( 0.000 12.896 -6.584) 14.479 4.683 ( 0.000 5.270 2.201) 5.711 4.787 ( 0.000 13.874 -5.269) 14.841 5.493 ( 0.000 -0.664 3.843) 3.900 5.679 ( 0.000 -4.664 6.372) 7.897 5.736 ( 0.000 3.506 1.438) 3.789 6.430 ( 0.000 -1.525 -19.800) 19.858 7.040 ( 0.000 -5.454 20.875) 21.575 7.787 ( 0.000 -9.510 -16.519) 19.061 8.698 ( 0.000 -7.789 10.810) 13.324 8.949 ( 0.000 -12.331 -0.526) 12.342 ======================= Grid point 162 (54/96) ======================= q-point: ( 0.14 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.571 ( 6.046 9.871 5.404) 12.775 0.672 ( 5.699 -1.869 11.243) 12.742 0.920 ( -0.199 3.533 -8.298) 9.021 1.165 ( 5.337 -1.538 -2.319) 6.019 1.196 ( 9.163 5.037 3.249) 10.949 1.542 ( 4.504 3.263 -4.055) 6.884 1.790 ( -5.568 1.485 9.157) 10.820 1.924 ( -3.329 -2.597 2.144) 4.735 2.012 ( -10.829 0.314 0.053) 10.834 2.056 ( -5.720 -0.596 -4.024) 7.019 2.176 ( 4.722 1.220 7.296) 8.776 2.407 ( 7.791 1.783 -1.597) 8.151 2.517 ( -0.581 2.856 -3.550) 4.593 2.681 ( 1.358 -4.716 -5.795) 7.594 2.926 ( -6.475 5.121 -0.542) 8.273 3.002 ( -5.219 6.298 -1.281) 8.279 3.096 ( -0.377 -5.131 5.206) 7.319 3.204 ( 1.194 5.090 3.763) 6.441 3.310 ( 2.499 2.669 -0.992) 3.788 3.360 ( -1.585 -3.943 -5.982) 7.338 3.500 ( -4.799 -0.296 1.224) 4.961 3.530 ( -3.398 0.437 -1.602) 3.782 3.596 ( -4.055 3.289 1.362) 5.396 3.678 ( -1.123 0.024 -1.840) 2.155 4.314 ( 1.554 15.301 3.068) 15.683 4.477 ( -1.257 11.540 -5.176) 12.710 4.678 ( -0.565 6.917 1.244) 7.051 4.750 ( -2.924 11.310 -2.767) 12.005 5.466 ( -2.623 -1.324 4.905) 5.718 5.639 ( -5.383 -2.220 12.096) 13.425 5.701 ( -0.909 0.120 -7.376) 7.433 6.246 ( -12.398 -1.309 -14.340) 19.002 7.352 ( 23.894 -4.924 12.424) 27.378 7.920 ( 12.163 -8.757 -13.843) 20.402 8.677 ( -1.584 -8.830 11.866) 14.876 8.988 ( 2.060 -10.702 -3.810) 11.545 ======================= Grid point 163 (55/96) ======================= q-point: ( 0.29 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 10.461 5.792 5.623) 13.214 0.827 ( 11.573 -1.273 2.729) 11.958 1.017 ( 8.883 3.089 -1.394) 9.507 1.244 ( 2.948 -5.906 -6.626) 9.353 1.420 ( 10.088 1.585 5.100) 11.414 1.555 ( -3.421 6.844 8.710) 11.593 1.706 ( -3.298 -1.252 0.905) 3.642 1.790 ( -10.445 1.785 -0.151) 10.597 1.881 ( -0.662 1.287 -2.788) 3.141 1.926 ( -5.512 0.054 -3.718) 6.649 2.246 ( 0.995 1.570 3.805) 4.235 2.452 ( -6.469 3.904 -7.161) 10.411 2.530 ( 4.283 0.263 1.757) 4.637 2.687 ( 0.005 -3.325 -2.303) 4.045 2.845 ( -1.987 4.813 3.726) 6.403 2.937 ( -0.268 3.252 -1.082) 3.437 3.092 ( -0.016 -5.156 2.376) 5.677 3.188 ( -2.588 2.754 6.818) 7.795 3.279 ( -3.870 0.797 0.931) 4.060 3.304 ( -3.717 -2.705 -2.753) 5.358 3.369 ( -6.415 3.186 -0.196) 7.165 3.476 ( -5.114 4.238 -3.115) 7.335 3.568 ( 2.696 -0.567 -1.053) 2.949 3.650 ( -1.226 -0.407 -1.561) 2.026 4.353 ( 2.229 13.881 1.877) 14.184 4.450 ( -1.332 8.706 -2.772) 9.233 4.660 ( -1.133 9.152 0.343) 9.228 4.697 ( -2.160 8.176 -1.154) 8.535 5.403 ( -2.793 -1.557 5.892) 6.704 5.520 ( -5.549 -1.709 8.517) 10.308 5.707 ( 1.425 -0.547 -8.840) 8.970 6.022 ( -9.666 0.085 -13.360) 16.490 7.835 ( 22.642 -5.564 8.425) 24.791 8.213 ( 15.582 -7.251 -8.732) 19.277 8.636 ( -2.664 -9.759 10.733) 14.749 8.979 ( -3.487 -8.524 -6.237) 11.123 ======================= Grid point 164 (56/96) ======================= q-point: ( 0.43 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( 11.343 -0.642 7.953) 13.868 1.063 ( 8.126 -3.449 4.095) 9.731 1.205 ( 6.938 1.648 1.083) 7.213 1.250 ( -2.247 -1.024 0.739) 2.578 1.413 ( -2.997 6.656 7.932) 10.780 1.520 ( -8.869 3.082 2.749) 9.784 1.641 ( 0.944 -2.736 -5.478) 6.196 1.684 ( -1.547 -6.426 -5.833) 8.815 1.847 ( 3.485 5.201 -0.865) 6.320 1.926 ( -0.169 2.016 -4.591) 5.017 2.223 ( -1.344 5.428 -2.587) 6.162 2.284 ( -8.023 7.423 -6.159) 12.546 2.601 ( 3.334 -2.530 5.130) 6.621 2.666 ( -2.817 -3.166 4.553) 6.220 2.872 ( 4.948 3.115 6.080) 8.435 2.960 ( -0.314 3.865 1.108) 4.033 3.070 ( -1.280 -2.984 4.111) 5.239 3.127 ( -3.628 -2.853 5.230) 6.975 3.192 ( -1.611 -0.602 -0.073) 1.721 3.231 ( -3.624 -2.815 -2.588) 5.268 3.323 ( 1.459 5.586 -2.947) 6.482 3.381 ( -3.985 4.324 -4.462) 7.382 3.614 ( 1.522 -0.169 -1.227) 1.963 3.633 ( -0.620 0.274 -0.916) 1.139 4.396 ( 1.861 11.026 0.430) 11.190 4.426 ( -1.207 8.186 -1.015) 8.336 4.645 ( -0.055 8.625 0.104) 8.626 4.661 ( -1.459 8.441 -0.715) 8.596 5.381 ( 0.748 -1.545 5.528) 5.788 5.427 ( -3.639 -1.439 5.609) 6.839 5.758 ( 3.772 0.451 -10.065) 10.758 5.861 ( -6.543 0.904 -11.855) 13.571 8.220 ( 15.322 -6.757 8.045) 18.578 8.418 ( -1.484 -6.355 4.759) 8.077 8.636 ( 7.776 -9.272 -2.186) 12.297 8.846 ( -9.565 -7.641 -6.533) 13.876 ======================= Grid point 168 (57/96) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 0.000 11.825 4.260) 12.569 0.757 ( 0.000 12.277 4.196) 12.974 0.984 ( 0.000 -3.558 -9.334) 9.989 1.054 ( 0.000 5.945 -9.971) 11.609 1.290 ( 0.000 6.870 7.791) 10.388 1.513 ( 0.000 -1.039 -4.575) 4.692 1.833 ( 0.000 -8.669 8.171) 11.913 1.899 ( 0.000 3.511 9.995) 10.593 2.107 ( 0.000 0.828 -1.872) 2.047 2.119 ( 0.000 2.682 7.598) 8.058 2.281 ( 0.000 1.552 -0.742) 1.720 2.307 ( 0.000 3.962 -0.498) 3.993 2.522 ( 0.000 -7.279 -4.442) 8.527 2.626 ( 0.000 7.906 -9.921) 12.686 2.902 ( 0.000 -11.725 5.100) 12.787 3.079 ( 0.000 -2.708 -3.386) 4.336 3.244 ( 0.000 6.819 0.033) 6.819 3.274 ( 0.000 5.851 2.486) 6.357 3.321 ( 0.000 1.142 -1.883) 2.202 3.372 ( 0.000 7.697 -3.248) 8.355 3.482 ( 0.000 -3.417 -1.723) 3.827 3.518 ( 0.000 -4.459 -0.191) 4.463 3.754 ( 0.000 5.155 2.027) 5.539 3.768 ( 0.000 4.904 0.785) 4.967 4.661 ( 0.000 13.777 0.612) 13.791 4.729 ( 0.000 9.807 -2.269) 10.066 4.868 ( 0.000 18.606 2.591) 18.786 5.067 ( 0.000 12.881 -9.994) 16.304 5.467 ( 0.000 -2.126 3.821) 4.372 5.565 ( 0.000 -5.862 3.214) 6.685 5.849 ( 0.000 7.964 1.286) 8.067 6.401 ( 0.000 -0.840 -19.873) 19.891 6.894 ( 0.000 -8.804 17.125) 19.256 7.524 ( 0.000 -16.800 -14.401) 22.127 8.493 ( 0.000 -12.533 11.241) 16.835 8.685 ( 0.000 -13.599 2.869) 13.898 ======================= Grid point 169 (58/96) ======================= q-point: ( 0.14 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 2.207 7.463 6.160) 9.925 0.821 ( 5.990 14.735 2.212) 16.059 1.003 ( 2.743 2.889 -7.468) 8.464 1.067 ( 1.427 -0.855 -9.083) 9.234 1.338 ( 4.126 3.783 5.529) 7.868 1.568 ( 4.183 -0.988 -4.257) 6.050 1.801 ( -3.014 -5.954 6.458) 9.287 1.858 ( -2.940 1.315 7.509) 8.171 2.014 ( -7.777 1.783 -0.959) 8.037 2.087 ( -3.578 2.799 3.027) 5.459 2.260 ( 2.365 7.505 8.260) 11.408 2.405 ( 2.877 -2.512 -0.419) 3.842 2.507 ( -0.043 -7.406 -4.819) 8.836 2.674 ( 3.830 8.722 -11.737) 15.116 2.881 ( -2.019 -10.203 5.296) 11.671 3.045 ( -1.742 -1.388 -1.419) 2.641 3.152 ( -7.797 6.739 0.212) 10.308 3.237 ( -2.437 -0.542 -5.784) 6.300 3.344 ( 0.222 3.488 4.428) 5.642 3.406 ( -2.538 2.384 1.592) 3.829 3.466 ( 3.036 1.069 -2.575) 4.122 3.509 ( -1.430 0.155 -1.748) 2.264 3.707 ( -3.427 3.931 1.885) 5.546 3.726 ( -3.983 5.255 -0.015) 6.594 4.653 ( -1.093 11.613 0.201) 11.666 4.715 ( -1.198 13.995 -2.537) 14.273 4.875 ( 0.627 15.006 1.712) 15.116 5.013 ( -5.118 14.386 -6.690) 16.671 5.419 ( -2.784 -3.612 5.519) 7.159 5.568 ( -2.124 -4.144 2.820) 5.444 5.738 ( -6.978 3.637 -0.883) 7.918 6.219 ( -11.190 -0.966 -15.035) 18.767 7.222 ( 23.716 -7.867 9.467) 26.720 7.682 ( 14.321 -14.836 -11.230) 23.480 8.448 ( -3.005 -13.544 13.542) 19.387 8.749 ( 3.939 -12.707 -1.700) 13.411 ======================= Grid point 170 (59/96) ======================= q-point: ( 0.29 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 6.357 3.069 5.584) 9.000 0.954 ( 5.960 9.424 2.705) 11.474 1.104 ( 7.311 6.859 -3.086) 10.489 1.145 ( 6.701 -2.887 -5.562) 9.175 1.408 ( 2.141 -1.679 1.851) 3.291 1.615 ( -0.773 -3.453 -3.780) 5.178 1.713 ( -5.411 2.199 4.645) 7.462 1.793 ( -5.998 -2.251 0.525) 6.428 1.911 ( 0.409 3.945 1.457) 4.225 2.000 ( -3.618 5.986 1.699) 7.198 2.287 ( -0.855 1.784 8.334) 8.565 2.422 ( -1.647 -2.311 -1.841) 3.383 2.517 ( 1.950 -5.628 -0.594) 5.986 2.757 ( 3.317 10.848 -9.781) 14.978 2.823 ( -3.727 -7.118 6.943) 10.619 3.001 ( -4.144 0.615 0.771) 4.260 3.054 ( 1.578 -0.087 -1.592) 2.243 3.168 ( -4.620 -1.456 -7.656) 9.059 3.253 ( -7.898 0.228 6.209) 10.049 3.342 ( -3.357 1.970 5.176) 6.476 3.465 ( -2.232 5.362 -2.679) 6.396 3.536 ( 1.264 4.977 -3.304) 6.106 3.646 ( -2.355 6.245 -0.320) 6.682 3.663 ( -0.712 1.960 0.828) 2.244 4.620 ( -1.690 9.137 -0.048) 9.292 4.685 ( -1.858 15.536 -3.415) 16.015 4.883 ( -0.201 11.499 -0.383) 11.507 4.902 ( -4.816 13.334 -1.175) 14.226 5.368 ( -2.471 -1.716 4.620) 5.513 5.471 ( -5.164 -3.116 6.934) 9.190 5.696 ( 1.847 -0.437 -7.563) 7.798 6.027 ( -8.148 0.382 -14.610) 16.733 7.681 ( 20.741 -9.853 8.130) 24.359 8.027 ( 18.488 -10.921 -7.074) 22.608 8.385 ( -3.576 -14.610 13.553) 20.246 8.777 ( -1.936 -11.274 -5.944) 12.891 ======================= Grid point 171 (60/96) ======================= q-point: ( 0.43 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 6.217 -1.237 5.097) 8.134 1.024 ( 0.418 -1.301 4.298) 4.510 1.269 ( 7.640 5.472 1.479) 9.513 1.294 ( 5.917 4.159 0.342) 7.241 1.443 ( 2.591 -1.748 0.088) 3.127 1.538 ( -5.753 -2.995 -1.953) 6.774 1.610 ( -3.803 1.282 -1.116) 4.165 1.641 ( -7.099 2.463 -0.137) 7.515 1.959 ( 2.474 4.125 -1.133) 4.942 1.981 ( 0.420 4.250 -2.061) 4.742 2.266 ( 0.491 -2.567 3.025) 3.997 2.334 ( -5.464 -2.825 -1.634) 6.364 2.587 ( 4.013 0.958 4.602) 6.180 2.685 ( -6.147 3.703 3.136) 7.832 2.864 ( 5.939 -1.579 4.297) 7.498 2.996 ( -1.092 -2.787 0.143) 2.997 3.031 ( -3.587 1.438 -1.712) 4.227 3.089 ( -3.069 -5.985 -5.989) 9.006 3.159 ( 1.977 4.935 2.402) 5.833 3.249 ( -5.381 2.055 3.193) 6.586 3.452 ( 1.109 7.425 -2.439) 7.894 3.499 ( -3.105 8.073 -3.947) 9.507 3.651 ( 1.114 3.711 0.339) 3.890 3.661 ( 0.043 2.408 0.263) 2.422 4.606 ( 0.572 9.464 -0.752) 9.512 4.640 ( -2.437 11.985 -2.583) 12.500 4.848 ( -0.527 11.288 -0.110) 11.301 4.863 ( -1.437 10.626 -1.133) 10.782 5.346 ( 0.708 -1.588 4.942) 5.239 5.389 ( -3.234 -2.305 5.207) 6.549 5.770 ( 5.007 0.561 -10.029) 11.223 5.884 ( -6.333 1.260 -12.653) 14.205 8.031 ( 14.150 -11.920 10.271) 21.162 8.241 ( -5.661 -11.411 11.898) 17.430 8.414 ( 13.603 -11.807 -6.330) 19.092 8.662 ( -9.464 -10.235 -7.292) 15.732 ======================= Grid point 175 (61/96) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 4.042 -1.126) 4.196 0.986 ( 0.000 13.706 -2.186) 13.879 1.064 ( 0.000 11.756 -1.922) 11.912 1.150 ( 0.000 3.349 -7.136) 7.883 1.361 ( 0.000 2.007 2.969) 3.584 1.474 ( 0.000 -2.296 -3.371) 4.079 1.653 ( 0.000 -8.555 11.448) 14.292 1.941 ( 0.000 0.606 -1.941) 2.034 2.143 ( 0.000 -2.840 1.285) 3.117 2.206 ( 0.000 6.922 5.814) 9.039 2.281 ( 0.000 -5.911 -5.010) 7.749 2.311 ( 0.000 4.471 3.461) 5.654 2.512 ( 0.000 7.548 5.217) 9.175 2.652 ( 0.000 -13.206 6.162) 14.573 2.831 ( 0.000 11.392 -9.307) 14.710 2.941 ( 0.000 -9.655 -8.828) 13.082 3.259 ( 0.000 -3.834 0.073) 3.834 3.319 ( 0.000 -1.966 4.884) 5.265 3.430 ( 0.000 0.780 -4.905) 4.967 3.446 ( 0.000 7.576 0.164) 7.578 3.499 ( 0.000 2.733 0.069) 2.734 3.549 ( 0.000 8.061 -3.400) 8.749 3.814 ( 0.000 1.297 4.392) 4.579 3.845 ( 0.000 2.464 2.114) 3.246 4.781 ( 0.000 2.363 4.479) 5.064 4.846 ( 0.000 2.444 1.936) 3.118 5.219 ( 0.000 0.094 0.991) 0.996 5.318 ( 0.000 10.929 -1.515) 11.034 5.449 ( 0.000 10.120 -5.779) 11.654 5.541 ( 0.000 6.050 -11.095) 12.637 6.039 ( 0.000 10.922 4.499) 11.812 6.426 ( 0.000 4.099 -15.124) 15.670 6.723 ( 0.000 -7.614 11.195) 13.539 7.156 ( 0.000 -19.787 -10.628) 22.461 8.228 ( 0.000 -13.957 12.423) 18.685 8.425 ( 0.000 -13.074 2.647) 13.340 ======================= Grid point 176 (62/96) ======================= q-point: ( 0.14 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( -1.695 8.595 0.061) 8.761 0.992 ( 2.421 0.862 -3.857) 4.634 1.130 ( 3.845 15.363 0.912) 15.863 1.170 ( 3.562 7.169 -4.911) 9.391 1.372 ( 0.798 0.662 1.324) 1.682 1.528 ( 4.084 -2.115 -4.322) 6.311 1.636 ( -0.350 -8.531 8.564) 12.093 1.856 ( -7.440 -1.218 -3.690) 8.393 2.084 ( -3.806 -0.980 1.707) 4.285 2.171 ( -2.611 8.082 6.018) 10.410 2.332 ( 2.306 -7.757 -4.258) 9.144 2.366 ( 1.255 0.765 1.363) 2.004 2.470 ( -0.649 11.489 10.008) 15.251 2.639 ( -1.024 -12.809 5.426) 13.949 2.883 ( 0.874 1.253 -9.518) 9.640 2.917 ( 1.570 -0.524 -6.726) 6.926 3.227 ( -5.364 -1.848 1.192) 5.797 3.283 ( -3.547 4.447 -0.275) 5.695 3.338 ( -3.725 -4.725 0.141) 6.018 3.400 ( -3.021 3.633 -1.298) 4.900 3.558 ( 2.966 5.052 -1.057) 5.953 3.616 ( 3.969 7.782 -1.215) 8.820 3.766 ( -4.101 2.371 3.318) 5.783 3.810 ( -2.627 2.694 1.257) 3.967 4.778 ( -0.528 3.564 3.103) 4.755 4.875 ( 2.351 3.100 0.850) 3.983 5.186 ( -4.921 8.207 -1.208) 9.645 5.306 ( 0.909 2.941 0.875) 3.200 5.370 ( -7.287 12.094 -4.153) 14.718 5.518 ( -2.587 0.861 -8.212) 8.652 5.839 ( -13.225 6.465 3.460) 15.121 6.226 ( -11.222 1.909 -14.658) 18.559 7.071 ( 22.264 -6.569 6.562) 24.122 7.377 ( 19.479 -14.798 -7.050) 25.458 8.178 ( -3.296 -13.347 15.256) 20.536 8.499 ( 4.840 -12.845 -1.527) 13.811 ======================= Grid point 177 (63/96) ======================= q-point: ( 0.29 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( 1.338 4.831 1.828) 5.336 1.025 ( 0.433 -0.557 -3.154) 3.232 1.216 ( 3.871 6.011 3.898) 8.143 1.287 ( 7.634 10.795 -0.577) 13.234 1.401 ( 3.352 3.133 -2.059) 5.029 1.557 ( -2.886 -1.405 -6.858) 7.572 1.665 ( 0.717 -5.500 2.378) 6.035 1.731 ( -1.781 -2.855 -0.280) 3.376 2.019 ( -2.162 3.280 1.722) 4.289 2.110 ( -3.471 5.673 3.817) 7.668 2.272 ( -5.922 -1.430 3.195) 6.879 2.319 ( -4.052 -6.905 -3.321) 8.668 2.557 ( 3.618 5.750 9.227) 11.458 2.631 ( 1.886 -8.011 5.415) 9.852 2.859 ( 0.012 -9.200 -2.444) 9.519 2.999 ( 2.635 8.370 -9.752) 13.118 3.053 ( -9.304 -0.604 2.108) 9.559 3.191 ( -6.301 0.382 -4.057) 7.504 3.287 ( -0.641 3.475 1.763) 3.949 3.355 ( -2.611 1.420 2.158) 3.673 3.582 ( -0.019 5.996 -0.312) 6.005 3.675 ( 1.506 6.492 -2.344) 7.065 3.707 ( -0.687 3.820 1.137) 4.044 3.765 ( -1.791 4.870 -0.631) 5.227 4.762 ( -0.708 5.528 1.739) 5.838 4.902 ( -0.728 6.263 -3.938) 7.434 5.064 ( -4.991 7.267 0.488) 8.830 5.195 ( -8.950 12.424 -2.645) 15.539 5.340 ( 1.050 -1.168 2.597) 3.034 5.429 ( -5.572 0.276 0.928) 5.655 5.694 ( -0.465 0.422 -5.092) 5.131 6.034 ( -8.078 -0.037 -16.761) 18.606 7.482 ( 18.470 -8.795 9.675) 22.630 7.817 ( 22.176 -9.871 -6.170) 25.045 8.112 ( -3.748 -12.126 16.930) 21.159 8.551 ( -0.503 -11.641 -5.753) 12.995 ======================= Grid point 178 (64/96) ======================= q-point: ( 0.43 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 3.083 0.736 3.139) 4.461 1.008 ( -2.108 -0.046 2.535) 3.297 1.291 ( 4.878 -3.016 -3.657) 6.801 1.403 ( -3.329 2.924 -3.765) 5.814 1.482 ( 4.033 2.065 -0.643) 4.576 1.513 ( 5.319 8.306 0.290) 9.868 1.647 ( -1.658 1.958 2.539) 3.609 1.699 ( -4.104 1.784 0.403) 4.493 2.018 ( 1.467 3.304 0.851) 3.714 2.048 ( -2.006 0.485 1.226) 2.400 2.194 ( -1.332 -1.803 1.064) 2.481 2.223 ( -4.183 -6.488 -1.741) 7.913 2.579 ( 1.612 -5.383 7.442) 9.325 2.648 ( -3.460 -3.650 6.326) 8.082 2.904 ( 4.039 -4.061 -0.523) 5.751 2.952 ( 0.430 -0.373 2.807) 2.865 2.990 ( -2.145 -0.159 -8.392) 8.664 3.067 ( -6.182 5.478 -1.126) 8.336 3.288 ( 0.572 6.659 0.603) 6.711 3.309 ( -1.616 3.619 1.710) 4.317 3.603 ( 2.663 7.340 -0.620) 7.833 3.668 ( -2.772 8.275 -2.391) 9.048 3.716 ( 1.392 3.169 -1.626) 3.824 3.740 ( -0.894 4.806 -1.156) 5.023 4.771 ( 2.033 7.162 -0.102) 7.445 4.840 ( -4.285 8.323 -3.561) 10.016 5.019 ( -0.225 5.533 -0.412) 5.553 5.055 ( -4.374 7.911 -1.900) 9.237 5.339 ( -0.489 0.395 2.266) 2.351 5.350 ( -1.932 -0.646 3.685) 4.211 5.763 ( 5.785 -1.940 -9.918) 11.644 5.890 ( -6.651 -1.453 -13.964) 15.536 7.801 ( 13.141 -9.797 13.193) 21.041 8.005 ( -7.453 -10.897 15.749) 20.550 8.210 ( 16.458 -8.990 -6.860) 19.969 8.462 ( -8.534 -10.038 -7.167) 14.999 ======================= Grid point 182 (65/96) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.000 6.492 1.624) 6.692 1.094 ( 0.000 -0.855 -3.335) 3.443 1.261 ( 0.000 3.476 -1.252) 3.694 1.327 ( 0.000 13.489 -3.333) 13.895 1.373 ( 0.000 -1.239 0.457) 1.321 1.414 ( 0.000 -0.901 -1.889) 2.092 1.605 ( 0.000 5.605 10.470) 11.876 1.941 ( 0.000 -3.120 -2.342) 3.901 2.027 ( 0.000 -7.737 -1.810) 7.946 2.138 ( 0.000 -1.156 -11.128) 11.188 2.319 ( 0.000 -6.627 6.494) 9.278 2.437 ( 0.000 6.774 4.138) 7.938 2.457 ( 0.000 0.721 5.959) 6.003 2.709 ( 0.000 10.582 10.168) 14.675 2.734 ( 0.000 -11.012 -10.646) 15.316 2.986 ( 0.000 1.332 -0.684) 1.498 3.212 ( 0.000 2.542 -4.523) 5.189 3.258 ( 0.000 -2.640 1.295) 2.940 3.452 ( 0.000 0.621 -1.615) 1.730 3.515 ( 0.000 -0.967 -0.080) 0.970 3.598 ( 0.000 6.116 0.658) 6.152 3.690 ( 0.000 6.023 -4.236) 7.364 3.825 ( 0.000 0.215 3.404) 3.411 3.855 ( 0.000 -1.399 1.487) 2.042 4.805 ( 0.000 0.598 5.931) 5.961 4.859 ( 0.000 -0.374 4.510) 4.526 5.146 ( 0.000 -4.630 2.738) 5.379 5.254 ( 0.000 -6.381 0.665) 6.415 5.726 ( 0.000 10.278 -13.186) 16.718 5.799 ( 0.000 14.024 -19.426) 23.959 6.221 ( 0.000 5.167 3.994) 6.531 6.536 ( 0.000 1.579 -11.097) 11.209 6.661 ( 0.000 3.380 5.775) 6.691 6.824 ( 0.000 -8.368 -2.324) 8.685 7.965 ( 0.000 -12.149 13.522) 18.178 8.165 ( 0.000 -13.458 2.842) 13.754 ======================= Grid point 183 (66/96) ======================= q-point: ( 0.14 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( -0.294 2.908 -1.599) 3.332 1.058 ( -3.678 4.316 -3.367) 6.595 1.272 ( 2.823 0.862 3.064) 4.254 1.367 ( -0.583 0.112 1.014) 1.175 1.416 ( 5.620 5.947 0.029) 8.183 1.488 ( 6.006 6.631 -2.741) 9.357 1.580 ( -0.564 3.286 4.932) 5.953 1.866 ( -7.963 2.013 -6.428) 10.430 1.978 ( -1.120 -8.153 -0.346) 8.237 2.182 ( 0.746 -4.484 -7.366) 8.656 2.308 ( -1.162 -4.255 5.663) 7.178 2.411 ( -1.237 1.528 5.354) 5.704 2.451 ( -2.442 2.151 4.077) 5.217 2.663 ( -3.540 -4.598 -2.304) 6.244 2.733 ( 1.196 5.148 4.855) 7.177 3.014 ( 0.973 -1.870 1.211) 2.431 3.220 ( -1.029 0.920 -4.000) 4.232 3.254 ( -0.252 1.132 -0.756) 1.384 3.352 ( -5.679 1.167 0.034) 5.798 3.462 ( -3.471 1.799 -3.274) 5.100 3.649 ( 2.898 4.001 1.119) 5.065 3.742 ( 2.726 4.702 -2.217) 5.870 3.802 ( -2.033 1.317 0.887) 2.580 3.834 ( -0.590 0.015 1.107) 1.254 4.822 ( 1.247 1.409 4.866) 5.217 4.897 ( 3.480 0.035 3.465) 4.911 5.171 ( 2.148 -4.470 2.985) 5.788 5.253 ( -0.459 -4.302 0.801) 4.400 5.614 ( -12.687 8.113 -12.777) 19.749 5.651 ( -9.147 7.917 -12.690) 17.532 5.985 ( -15.463 7.532 1.799) 17.293 6.264 ( -14.415 0.120 -13.131) 19.500 7.008 ( 20.430 0.918 5.044) 21.063 7.164 ( 24.948 -5.574 -2.355) 25.671 7.946 ( -0.754 -9.626 15.715) 18.444 8.242 ( 5.534 -13.301 -0.338) 14.411 ======================= Grid point 184 (67/96) ======================= q-point: ( 0.29 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( -1.847 4.238 -1.595) 4.890 1.029 ( 1.646 1.306 -3.661) 4.221 1.250 ( -3.941 -0.268 4.571) 6.041 1.407 ( 2.532 -2.584 -1.367) 3.867 1.539 ( 5.113 5.760 1.447) 7.837 1.578 ( 3.851 4.500 2.240) 6.333 1.621 ( 3.399 4.190 -3.530) 6.447 1.721 ( -4.027 4.138 -4.369) 7.241 1.985 ( 1.337 -4.847 -1.204) 5.170 2.140 ( -3.119 -5.086 -3.602) 6.970 2.252 ( -4.844 2.797 6.027) 8.222 2.335 ( -7.132 3.485 2.976) 8.477 2.417 ( 0.185 -6.142 3.760) 7.204 2.617 ( 0.016 -8.014 -2.010) 8.262 2.769 ( -0.817 2.113 6.382) 6.772 2.970 ( -4.319 -4.415 3.644) 7.172 3.109 ( -5.665 1.638 -0.826) 5.954 3.261 ( -0.065 7.020 -4.466) 8.320 3.336 ( 1.637 0.799 -1.182) 2.171 3.410 ( -1.719 3.016 -1.031) 3.621 3.680 ( 0.830 3.991 1.321) 4.285 3.748 ( 0.664 2.769 -1.984) 3.471 3.815 ( 1.122 4.723 -1.794) 5.176 3.835 ( 0.181 2.316 -1.333) 2.679 4.846 ( 1.371 3.514 3.190) 4.940 4.969 ( 2.950 1.576 -0.265) 3.355 5.164 ( -5.352 2.437 -0.130) 5.882 5.241 ( 0.226 -2.687 1.585) 3.127 5.381 ( -8.168 2.346 -2.494) 8.857 5.484 ( -6.350 3.029 -10.080) 12.293 5.725 ( -9.024 3.011 -1.739) 9.671 5.998 ( -11.852 -4.072 -15.833) 20.192 7.399 ( 17.900 0.920 8.966) 20.041 7.652 ( 22.193 -6.734 -3.836) 23.507 7.939 ( -0.501 -5.162 16.587) 17.379 8.319 ( 1.173 -11.982 -3.633) 12.575 ======================= Grid point 185 (68/96) ======================= q-point: ( 0.43 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( 1.336 3.108 0.643) 3.444 1.034 ( -1.948 2.806 0.405) 3.440 1.233 ( 3.413 -2.654 -3.983) 5.878 1.346 ( -6.500 -4.738 -7.321) 10.877 1.624 ( 4.085 6.726 3.843) 8.758 1.660 ( 1.697 0.798 1.913) 2.679 1.688 ( 1.329 3.610 -0.819) 3.933 1.717 ( 2.646 4.108 -1.681) 5.168 1.983 ( 0.732 -4.280 3.182) 5.383 2.102 ( -8.900 3.650 6.336) 11.519 2.157 ( 3.822 1.840 -4.809) 6.413 2.226 ( -3.483 2.271 -0.559) 4.196 2.438 ( 3.388 -6.257 6.753) 9.809 2.573 ( -7.933 -3.775 5.821) 10.539 2.736 ( 3.465 -9.523 -2.641) 10.472 2.855 ( -6.952 -7.588 -1.902) 10.466 3.120 ( 4.907 8.779 1.964) 10.247 3.219 ( -4.084 7.707 -1.559) 8.861 3.362 ( 1.306 1.417 0.920) 2.135 3.388 ( -1.095 2.989 0.214) 3.191 3.727 ( 3.695 5.287 -0.498) 6.470 3.780 ( 1.216 3.414 -2.491) 4.398 3.804 ( -1.412 5.019 -2.596) 5.824 3.827 ( -1.232 3.699 -2.645) 4.712 4.892 ( 3.532 5.522 0.149) 6.557 4.975 ( -3.402 5.807 -3.886) 7.772 5.085 ( 0.326 1.869 0.272) 1.917 5.159 ( -6.425 2.914 -2.043) 7.344 5.326 ( 1.583 -0.020 1.643) 2.281 5.389 ( -4.318 2.380 -1.401) 5.126 5.674 ( 3.379 -6.962 -8.209) 11.282 5.798 ( -8.210 -8.012 -12.834) 17.214 7.700 ( 11.883 -0.028 12.031) 16.910 7.866 ( -4.336 -2.692 13.151) 14.107 8.051 ( 14.316 -7.411 -2.912) 16.381 8.267 ( -6.687 -9.931 -4.629) 12.837 ======================= Grid point 189 (69/96) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 0.000 1.738 1.032) 2.021 1.155 ( 0.000 3.927 3.664) 5.371 1.180 ( 0.000 -3.283 0.491) 3.320 1.289 ( 0.000 -5.838 -0.880) 5.904 1.540 ( 0.000 9.539 -4.485) 10.541 1.590 ( 0.000 10.816 -3.799) 11.464 1.786 ( 0.000 -9.052 -0.763) 9.084 1.798 ( 0.000 8.613 7.091) 11.156 1.864 ( 0.000 -5.248 -0.465) 5.269 2.080 ( 0.000 -13.598 7.197) 15.385 2.259 ( 0.000 10.227 -12.772) 16.362 2.467 ( 0.000 -8.649 -9.462) 12.819 2.551 ( 0.000 4.338 3.794) 5.763 2.584 ( 0.000 -0.266 0.738) 0.785 2.864 ( 0.000 4.435 9.540) 10.520 2.929 ( 0.000 -3.796 6.000) 7.099 3.264 ( 0.000 3.761 0.740) 3.833 3.310 ( 0.000 3.234 -4.813) 5.798 3.444 ( 0.000 -1.402 -1.345) 1.943 3.446 ( 0.000 -4.017 2.097) 4.531 3.706 ( 0.000 5.036 -0.062) 5.036 3.782 ( 0.000 3.274 -3.296) 4.646 3.798 ( 0.000 -4.064 -0.304) 4.075 3.822 ( 0.000 -0.834 -1.184) 1.449 4.819 ( 0.000 1.088 6.839) 6.925 4.844 ( 0.000 -1.143 6.620) 6.718 5.092 ( 0.000 -0.254 -0.173) 0.308 5.139 ( 0.000 -4.696 -0.928) 4.787 5.911 ( 0.000 7.759 -12.381) 14.611 5.964 ( 0.000 3.185 -17.302) 17.593 6.246 ( 0.000 0.495 -2.938) 2.980 6.357 ( 0.000 -11.299 -7.454) 13.536 6.823 ( 0.000 9.315 3.884) 10.093 6.890 ( 0.000 4.160 0.653) 4.211 7.805 ( 0.000 -2.062 12.043) 12.218 7.912 ( 0.000 -11.166 6.000) 12.676 ======================= Grid point 190 (70/96) ======================= q-point: ( 0.14 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -1.476 3.110 -0.044) 3.443 1.129 ( -3.944 0.034 -1.556) 4.240 1.205 ( 3.575 -0.457 3.368) 4.933 1.294 ( 0.809 -5.689 -0.677) 5.786 1.567 ( 2.932 9.838 -0.183) 10.267 1.675 ( -1.295 6.795 -1.547) 7.088 1.735 ( 4.435 4.128 -1.729) 6.301 1.821 ( 0.535 -2.755 2.859) 4.006 1.853 ( -1.141 -1.724 -1.060) 2.323 2.064 ( -1.501 -12.951 6.453) 14.547 2.226 ( -2.123 6.987 -11.626) 13.730 2.408 ( -4.643 -8.895 -8.186) 12.950 2.530 ( -2.733 4.442 4.581) 6.942 2.566 ( -1.962 0.561 2.153) 2.967 2.867 ( -0.552 3.699 8.333) 9.134 2.932 ( -0.764 -4.147 6.076) 7.396 3.224 ( -2.786 3.361 2.081) 4.836 3.312 ( -2.238 -3.470 0.641) 4.179 3.385 ( -0.136 5.438 -4.384) 6.986 3.461 ( -0.785 -1.916 -4.121) 4.612 3.718 ( 1.080 3.177 1.368) 3.624 3.773 ( -1.374 -1.870 1.319) 2.669 3.823 ( 2.853 1.407 -4.061) 5.159 3.836 ( 1.378 0.142 -2.393) 2.765 4.850 ( 2.717 1.735 6.037) 6.844 4.885 ( 3.794 -1.400 5.691) 6.981 5.116 ( 2.282 -0.236 -0.016) 2.294 5.161 ( 1.988 -4.236 -0.858) 4.757 5.731 ( -16.701 3.270 -11.503) 20.541 5.741 ( -14.087 1.975 -11.046) 18.010 6.102 ( -12.578 4.875 -4.657) 14.271 6.203 ( -13.638 -5.239 -9.000) 17.159 7.081 ( 20.111 4.870 3.034) 20.914 7.137 ( 19.653 -0.121 0.747) 19.667 7.848 ( 3.960 1.081 11.906) 12.594 7.989 ( 5.990 -11.625 3.973) 13.668 ======================= Grid point 191 (71/96) ======================= q-point: ( 0.29 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 0.228 2.058 -2.273) 3.075 1.067 ( -0.877 1.512 -1.976) 2.638 1.249 ( -0.919 0.692 1.208) 1.668 1.306 ( -0.444 -5.028 -1.554) 5.282 1.592 ( -0.054 2.313 -0.083) 2.315 1.616 ( -0.533 -0.171 -0.666) 0.870 1.809 ( -1.127 8.557 5.093) 10.021 1.846 ( 3.957 6.794 -2.591) 8.278 1.893 ( 1.181 -3.346 -2.055) 4.100 2.038 ( 2.578 -7.404 3.660) 8.652 2.212 ( 0.266 1.171 -8.008) 8.097 2.336 ( -2.646 -6.677 -4.130) 8.285 2.440 ( -4.890 4.690 7.051) 9.779 2.507 ( -3.073 -1.651 2.465) 4.271 2.779 ( -8.597 1.118 5.671) 10.360 2.861 ( -6.693 -6.093 3.364) 9.656 3.202 ( 1.840 6.333 3.240) 7.347 3.301 ( 1.884 -3.202 2.348) 4.395 3.388 ( -1.084 4.306 -5.632) 7.172 3.437 ( -1.384 -0.563 -3.679) 3.971 3.746 ( 2.189 2.769 0.737) 3.605 3.778 ( 2.040 -0.114 -0.682) 2.154 3.865 ( 1.091 1.135 -2.952) 3.346 3.871 ( 1.459 0.962 -3.261) 3.700 4.915 ( 3.603 3.622 3.921) 6.440 4.974 ( 4.568 -1.557 2.610) 5.486 5.167 ( 1.690 0.180 -0.378) 1.741 5.200 ( 1.186 -2.249 -0.621) 2.618 5.428 ( -10.799 3.092 -6.946) 13.207 5.488 ( -9.834 -2.231 -10.554) 14.598 5.800 ( -15.706 4.258 -2.994) 16.546 5.894 ( -15.819 -5.483 -8.732) 18.882 7.474 ( 17.912 4.763 4.212) 19.007 7.553 ( 19.875 -3.784 0.510) 20.238 7.926 ( 2.784 4.247 10.389) 11.564 8.088 ( 2.789 -11.033 1.713) 11.508 ======================= Grid point 192 (72/96) ======================= q-point: ( 0.43 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 232 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 2.116 4.213 -1.554) 4.964 1.103 ( 1.429 2.755 -2.991) 4.310 1.186 ( -2.246 -1.383 -2.189) 3.428 1.244 ( -5.034 -5.314 -4.477) 8.580 1.649 ( 5.614 -0.043 -0.141) 5.616 1.663 ( 4.263 -0.989 -0.380) 4.393 1.747 ( -4.084 3.081 1.173) 5.249 1.790 ( -7.111 -0.780 -1.432) 7.296 1.999 ( 9.045 6.880 5.071) 12.445 2.147 ( 3.567 -3.937 4.127) 6.727 2.196 ( -6.443 1.062 1.988) 6.826 2.234 ( -2.289 1.791 -1.809) 3.423 2.410 ( 3.042 3.051 4.697) 6.374 2.530 ( 3.816 -5.117 -1.391) 6.533 2.578 ( -8.226 -0.138 2.705) 8.660 2.697 ( -8.725 -8.051 -0.480) 11.882 3.272 ( 4.084 6.203 1.491) 7.575 3.343 ( -2.632 4.614 -1.531) 5.528 3.356 ( 2.459 -2.018 0.657) 3.248 3.404 ( -2.049 -1.240 -1.122) 2.644 3.809 ( 3.461 2.923 -1.201) 4.687 3.830 ( 2.603 1.026 -2.428) 3.704 3.865 ( -1.287 1.623 -2.285) 3.083 3.875 ( -1.074 0.923 -2.854) 3.186 4.998 ( 4.829 5.113 -0.244) 7.038 5.059 ( 3.514 0.664 -2.009) 4.101 5.116 ( -4.543 2.757 -2.630) 5.929 5.172 ( -4.999 -1.484 -2.918) 5.976 5.354 ( 2.850 2.976 -1.293) 4.319 5.415 ( 0.789 -0.877 -5.069) 5.205 5.544 ( -7.535 -3.200 -2.787) 8.648 5.617 ( -10.874 -8.547 -6.853) 15.436 7.770 ( 11.167 5.777 6.324) 14.073 7.874 ( 8.498 -1.221 2.705) 9.001 7.939 ( 1.155 0.107 6.079) 6.189 8.074 ( -4.552 -9.436 0.680) 10.498 ======================= Grid point 231 (73/96) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 0.000 0.000 -12.911) 12.911 0.696 ( 0.000 0.000 12.911) 12.911 0.992 ( 0.000 0.000 -15.074) 15.074 0.992 ( 0.000 0.000 15.074) 15.074 1.151 ( 0.000 0.000 -13.978) 13.978 1.151 ( 0.000 0.000 13.978) 13.978 2.043 ( 0.000 0.000 -3.772) 3.772 2.043 ( 0.000 0.000 3.772) 3.772 2.099 ( 0.000 0.000 -11.391) 11.391 2.099 ( 0.000 0.000 11.391) 11.391 2.166 ( 0.000 0.000 -2.323) 2.323 2.166 ( 0.000 0.000 2.323) 2.323 2.575 ( 0.000 0.000 -7.989) 7.989 2.575 ( 0.000 0.000 7.989) 7.989 3.001 ( 0.000 0.000 -2.532) 2.532 3.001 ( 0.000 0.000 2.532) 2.532 3.125 ( 0.000 0.000 -3.988) 3.988 3.125 ( 0.000 0.000 3.988) 3.988 3.286 ( 0.000 0.000 -6.510) 6.510 3.286 ( 0.000 0.000 6.510) 6.510 3.584 ( 0.000 0.000 -1.101) 1.101 3.584 ( 0.000 0.000 1.101) 1.101 3.657 ( 0.000 0.000 -1.725) 1.725 3.657 ( 0.000 0.000 1.725) 1.725 4.224 ( 0.000 0.000 -5.201) 5.201 4.224 ( 0.000 0.000 5.201) 5.201 4.638 ( 0.000 0.000 -0.205) 0.205 4.638 ( 0.000 0.000 0.205) 0.205 5.585 ( 0.000 0.000 -5.401) 5.401 5.585 ( 0.000 0.000 5.401) 5.401 6.071 ( 0.000 0.000 -19.639) 19.639 6.071 ( 0.000 0.000 19.639) 19.639 7.513 ( 0.000 0.000 -21.298) 21.298 7.513 ( 0.000 0.000 21.298) 21.298 8.962 ( 0.000 0.000 -8.344) 8.344 8.962 ( 0.000 0.000 8.344) 8.344 ======================= Grid point 233 (74/96) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( -0.211 0.000 -10.813) 10.815 0.650 ( -0.211 0.000 10.813) 10.815 1.035 ( 4.123 0.000 -13.781) 14.384 1.035 ( 4.123 0.000 13.781) 14.384 1.299 ( 11.589 0.000 -12.282) 16.886 1.299 ( 11.589 0.000 12.282) 16.886 1.947 ( -9.553 0.000 -7.266) 12.002 1.947 ( -9.553 0.000 7.266) 12.002 1.983 ( -5.509 0.000 -3.569) 6.564 1.983 ( -5.509 0.000 3.569) 6.564 2.270 ( 3.803 0.000 -6.208) 7.281 2.270 ( 3.803 0.000 6.208) 7.281 2.612 ( 3.259 0.000 -7.356) 8.046 2.612 ( 3.259 0.000 7.356) 8.046 2.875 ( -6.427 0.000 -3.269) 7.211 2.875 ( -6.427 0.000 3.269) 7.211 3.228 ( 4.576 0.000 -4.323) 6.295 3.228 ( 4.576 0.000 4.323) 6.295 3.278 ( -0.728 0.000 -6.343) 6.384 3.278 ( -0.728 0.000 6.343) 6.384 3.498 ( -6.631 0.000 -1.321) 6.761 3.498 ( -6.631 0.000 1.321) 6.761 3.643 ( -1.945 0.000 -2.868) 3.465 3.643 ( -1.945 0.000 2.868) 3.465 4.238 ( 1.391 0.000 -4.981) 5.172 4.238 ( 1.391 0.000 4.981) 5.172 4.625 ( -1.271 0.000 -0.832) 1.519 4.625 ( -1.271 0.000 0.832) 1.519 5.577 ( -0.868 0.000 -5.849) 5.913 5.577 ( -0.868 0.000 5.849) 5.913 5.955 ( -9.755 0.000 -16.938) 19.546 5.955 ( -9.755 0.000 16.938) 19.546 7.703 ( 16.740 0.000 -16.857) 23.757 7.703 ( 16.740 0.000 16.857) 23.757 8.961 ( -0.531 0.000 -8.975) 8.990 8.961 ( -0.531 0.000 8.975) 8.990 ======================= Grid point 235 (75/96) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 13.109 0.000 -5.064) 14.053 0.784 ( 13.109 0.000 5.064) 14.053 1.145 ( 6.435 0.000 -10.428) 12.254 1.145 ( 6.435 0.000 10.428) 12.254 1.526 ( 8.921 0.000 -6.905) 11.281 1.526 ( 8.921 0.000 6.905) 11.281 1.751 ( -8.698 0.000 -6.497) 10.856 1.751 ( -8.698 0.000 6.497) 10.856 1.847 ( -7.496 0.000 -3.458) 8.255 1.847 ( -7.496 0.000 3.458) 8.255 2.246 ( -6.240 0.000 -4.050) 7.439 2.246 ( -6.240 0.000 4.050) 7.439 2.684 ( 3.480 0.000 -5.627) 6.616 2.684 ( 3.480 0.000 5.627) 6.616 2.838 ( 2.933 0.000 -5.649) 6.365 2.838 ( 2.933 0.000 5.649) 6.365 3.247 ( -2.290 0.000 -3.089) 3.845 3.247 ( -2.290 0.000 3.089) 3.845 3.259 ( -1.097 0.000 -5.229) 5.343 3.259 ( -1.097 0.000 5.229) 5.343 3.363 ( -6.799 0.000 -4.364) 8.079 3.363 ( -6.799 0.000 4.364) 8.079 3.605 ( -0.985 0.000 -2.997) 3.154 3.605 ( -0.985 0.000 2.997) 3.154 4.275 ( 2.122 0.000 -4.084) 4.602 4.275 ( 2.122 0.000 4.084) 4.602 4.591 ( -1.960 0.000 -1.340) 2.375 4.591 ( -1.960 0.000 1.340) 2.375 5.548 ( -1.889 0.000 -7.414) 7.651 5.548 ( -1.889 0.000 7.414) 7.651 5.761 ( -8.136 0.000 -13.452) 15.721 5.761 ( -8.136 0.000 13.452) 15.721 8.085 ( 19.622 0.000 -11.088) 22.538 8.085 ( 19.622 0.000 11.088) 22.538 8.919 ( -4.070 0.000 -9.005) 9.882 8.919 ( -4.070 0.000 9.005) 9.882 ======================= Grid point 237 (76/96) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 16.705 0.000 -3.786) 17.129 1.102 ( 16.705 0.000 3.786) 17.129 1.263 ( 4.244 0.000 -4.681) 6.319 1.263 ( 4.244 0.000 4.681) 6.319 1.438 ( -13.335 0.000 -3.716) 13.843 1.438 ( -13.335 0.000 3.716) 13.843 1.714 ( -4.589 0.000 -2.241) 5.107 1.714 ( -4.589 0.000 2.241) 5.107 1.799 ( 8.570 0.000 -6.668) 10.858 1.799 ( 8.570 0.000 6.668) 10.858 2.075 ( -8.912 0.000 -2.227) 9.186 2.075 ( -8.912 0.000 2.227) 9.186 2.737 ( 1.479 0.000 -2.253) 2.695 2.737 ( 1.479 0.000 2.253) 2.695 2.938 ( 5.151 0.000 -4.125) 6.599 2.938 ( 5.151 0.000 4.125) 6.599 3.172 ( -4.630 0.000 -2.880) 5.452 3.172 ( -4.630 0.000 2.880) 5.452 3.241 ( -0.578 0.000 -2.168) 2.244 3.241 ( -0.578 0.000 2.168) 2.244 3.248 ( -3.028 0.000 -2.699) 4.057 3.248 ( -3.028 0.000 2.699) 4.057 3.601 ( 0.073 0.000 -0.759) 0.762 3.601 ( 0.073 0.000 0.759) 0.762 4.312 ( 1.215 0.000 -1.795) 2.168 4.312 ( 1.215 0.000 1.795) 2.168 4.557 ( -1.139 0.000 -0.829) 1.409 4.557 ( -1.139 0.000 0.829) 1.409 5.513 ( -1.238 0.000 -4.012) 4.199 5.513 ( -1.238 0.000 4.012) 4.199 5.656 ( -2.461 0.000 -5.771) 6.274 5.656 ( -2.461 0.000 5.771) 6.274 8.428 ( 12.822 0.000 -6.666) 14.451 8.428 ( 12.822 0.000 6.666) 14.451 8.799 ( -6.896 0.000 -6.533) 9.499 8.799 ( -6.896 0.000 6.533) 9.499 ======================= Grid point 245 (77/96) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.000 4.319 -10.022) 10.913 0.736 ( 0.000 4.319 10.022) 10.913 0.870 ( 0.000 -5.751 -12.386) 13.656 0.870 ( 0.000 -5.751 12.386) 13.656 1.310 ( 0.000 9.073 -10.748) 14.065 1.310 ( 0.000 9.073 10.748) 14.065 2.025 ( 0.000 -2.446 -2.406) 3.431 2.025 ( 0.000 -2.446 2.406) 3.431 2.104 ( 0.000 1.640 -9.399) 9.541 2.104 ( 0.000 1.640 9.399) 9.541 2.200 ( 0.000 3.508 -2.585) 4.358 2.200 ( 0.000 3.508 2.585) 4.358 2.542 ( 0.000 -3.646 -5.385) 6.503 2.542 ( 0.000 -3.646 5.385) 6.503 3.077 ( 0.000 5.105 -3.031) 5.936 3.077 ( 0.000 5.105 3.031) 5.936 3.137 ( 0.000 1.880 -1.718) 2.547 3.137 ( 0.000 1.880 1.718) 2.547 3.270 ( 0.000 -1.233 -5.254) 5.397 3.270 ( 0.000 -1.233 5.254) 5.397 3.580 ( 0.000 -2.449 -1.550) 2.898 3.580 ( 0.000 -2.449 1.550) 2.898 3.656 ( 0.000 3.376 -0.697) 3.448 3.656 ( 0.000 3.376 0.697) 3.448 4.381 ( 0.000 14.153 -5.148) 15.060 4.381 ( 0.000 14.153 5.148) 15.060 4.725 ( 0.000 8.100 -2.310) 8.423 4.725 ( 0.000 8.100 2.310) 8.423 5.584 ( 0.000 -0.368 -5.676) 5.687 5.584 ( 0.000 -0.368 5.676) 5.687 6.046 ( 0.000 -1.943 -19.782) 19.877 6.046 ( 0.000 -1.943 19.782) 19.877 7.435 ( 0.000 -7.755 -20.210) 21.647 7.435 ( 0.000 -7.755 20.210) 21.647 8.871 ( 0.000 -8.644 -7.046) 11.152 8.871 ( 0.000 -8.644 7.046) 11.152 ======================= Grid point 247 (78/96) ======================= q-point: ( 0.14 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( 0.426 5.466 -7.474) 9.269 0.699 ( 0.426 5.466 7.474) 9.269 0.956 ( 6.325 -4.839 -11.368) 13.880 0.956 ( 6.325 -4.839 11.368) 13.880 1.400 ( 7.584 6.149 -9.970) 13.954 1.400 ( 7.584 6.149 9.970) 13.954 1.954 ( -7.265 -1.188 -4.681) 8.724 1.954 ( -7.265 -1.188 4.681) 8.724 1.987 ( -6.543 2.450 -5.727) 9.034 1.987 ( -6.543 2.450 5.727) 9.034 2.299 ( 4.919 3.515 -6.673) 9.005 2.299 ( 4.919 3.515 6.673) 9.005 2.562 ( 1.572 -4.939 -6.066) 7.979 2.562 ( 1.572 -4.939 6.066) 7.979 2.958 ( -5.616 6.878 -2.960) 9.360 2.958 ( -5.616 6.878 2.960) 9.360 3.210 ( 0.530 -5.057 -5.507) 7.495 3.210 ( 0.530 -5.057 5.507) 7.495 3.283 ( 2.005 3.853 -1.247) 4.519 3.283 ( 2.005 3.853 1.247) 4.519 3.517 ( -5.271 0.202 -0.402) 5.290 3.517 ( -5.271 0.202 0.402) 5.290 3.632 ( -2.190 1.436 -2.549) 3.655 3.632 ( -2.190 1.436 2.549) 3.655 4.386 ( 0.461 13.314 -4.401) 14.030 4.386 ( 0.461 13.314 4.401) 14.030 4.708 ( -1.523 7.928 -1.829) 8.278 4.708 ( -1.523 7.928 1.829) 8.278 5.568 ( -1.460 -1.071 -5.991) 6.258 5.568 ( -1.460 -1.071 5.991) 6.258 5.934 ( -9.224 -1.783 -17.124) 19.532 5.934 ( -9.224 -1.783 17.124) 19.532 7.632 ( 17.229 -6.970 -15.850) 24.426 7.632 ( 17.229 -6.970 15.850) 24.426 8.871 ( -0.449 -8.606 -8.334) 11.988 8.871 ( -0.449 -8.606 8.334) 11.988 ======================= Grid point 249 (79/96) ======================= q-point: ( 0.29 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( 11.485 4.396 -2.132) 12.481 0.823 ( 11.485 4.396 2.132) 12.481 1.098 ( 7.562 -3.510 -7.871) 11.465 1.098 ( 7.562 -3.510 7.871) 11.465 1.548 ( 5.590 -0.336 -6.975) 8.944 1.548 ( 5.590 -0.336 6.975) 8.944 1.768 ( -10.464 2.517 -3.417) 11.292 1.768 ( -10.464 2.517 3.417) 11.292 1.876 ( -4.000 2.786 -1.409) 5.074 1.876 ( -4.000 2.786 1.409) 5.074 2.311 ( -4.251 6.067 -5.332) 9.127 2.311 ( -4.251 6.067 5.332) 9.127 2.617 ( 4.271 -5.478 -5.235) 8.698 2.617 ( 4.271 -5.478 5.235) 8.698 2.906 ( 0.266 5.560 -2.395) 6.059 2.906 ( 0.266 5.560 2.395) 6.059 3.178 ( -2.419 -7.339 -6.120) 9.858 3.178 ( -2.419 -7.339 6.120) 9.858 3.294 ( -1.310 4.790 -1.807) 5.285 3.294 ( -1.310 4.790 1.807) 5.285 3.395 ( -7.029 1.737 -3.639) 8.103 3.395 ( -7.029 1.737 3.639) 8.103 3.603 ( -0.080 0.881 -3.098) 3.222 3.603 ( -0.080 0.881 3.098) 3.222 4.398 ( 0.646 11.024 -2.659) 11.359 4.398 ( 0.646 11.024 2.659) 11.359 4.674 ( -1.650 8.020 -1.079) 8.259 4.674 ( -1.650 8.020 1.079) 8.259 5.530 ( -2.215 -1.962 -7.167) 7.754 5.530 ( -2.215 -1.962 7.167) 7.754 5.757 ( -7.129 -0.273 -13.330) 15.119 5.757 ( -7.129 -0.273 13.330) 15.119 8.022 ( 19.877 -6.236 -10.631) 23.388 8.022 ( 19.877 -6.236 10.631) 23.388 8.831 ( -3.985 -8.442 -9.235) 13.131 8.831 ( -3.985 -8.442 9.235) 13.131 ======================= Grid point 251 (80/96) ======================= q-point: ( 0.43 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( 11.471 -1.786 -2.223) 11.820 1.084 ( 11.471 -1.786 2.223) 11.820 1.236 ( 5.244 0.151 -1.988) 5.610 1.236 ( 5.244 0.151 1.988) 5.610 1.535 ( -8.317 5.736 -2.866) 10.502 1.535 ( -8.317 5.736 2.866) 10.502 1.595 ( -2.992 -6.847 -1.718) 7.667 1.595 ( -2.992 -6.847 1.718) 7.667 1.866 ( 2.078 3.922 -2.073) 4.899 1.866 ( 2.078 3.922 2.073) 4.899 2.194 ( -5.048 9.368 -1.679) 10.773 2.194 ( -5.048 9.368 1.679) 10.773 2.692 ( 2.149 -3.357 -2.624) 4.772 2.692 ( 2.149 -3.357 2.624) 4.772 2.944 ( 2.545 0.437 -1.629) 3.053 2.944 ( 2.545 0.437 1.629) 3.053 3.141 ( -0.730 -5.209 -3.845) 6.515 3.141 ( -0.730 -5.209 3.845) 6.515 3.244 ( -5.121 0.335 -1.848) 5.455 3.244 ( -5.121 0.335 1.848) 5.455 3.275 ( -1.502 5.075 -4.015) 6.643 3.275 ( -1.502 5.075 4.015) 6.643 3.614 ( 0.563 1.599 -0.900) 1.919 3.614 ( 0.563 1.599 0.900) 1.919 4.408 ( 0.331 8.762 -0.816) 8.806 4.408 ( 0.331 8.762 0.816) 8.806 4.649 ( -0.705 8.615 -0.413) 8.654 4.649 ( -0.705 8.615 0.413) 8.654 5.491 ( -1.254 -2.123 -3.552) 4.323 5.491 ( -1.254 -2.123 3.552) 4.323 5.667 ( -2.072 1.102 -5.339) 5.832 5.667 ( -2.072 1.102 5.339) 5.832 8.373 ( 13.607 -5.466 -7.227) 16.348 8.373 ( 13.607 -5.466 7.227) 16.348 8.708 ( -7.570 -8.792 -7.405) 13.764 8.708 ( -7.570 -8.792 7.405) 13.764 ======================= Grid point 259 (81/96) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.828 ( 0.000 3.066 -7.137) 7.768 0.828 ( 0.000 3.066 7.137) 7.768 0.876 ( 0.000 8.117 -8.213) 11.547 0.876 ( 0.000 8.117 8.213) 11.547 1.418 ( 0.000 1.820 -5.713) 5.996 1.418 ( 0.000 1.820 5.713) 5.996 1.948 ( 0.000 -5.013 -3.663) 6.209 1.948 ( 0.000 -5.013 3.663) 6.209 2.178 ( 0.000 5.142 -3.988) 6.507 2.178 ( 0.000 5.142 3.988) 6.507 2.286 ( 0.000 2.664 -1.120) 2.890 2.286 ( 0.000 2.664 1.120) 2.890 2.472 ( 0.000 0.274 -2.234) 2.250 2.472 ( 0.000 0.274 2.234) 2.250 3.000 ( 0.000 -9.484 -4.966) 10.705 3.000 ( 0.000 -9.484 4.966) 10.705 3.274 ( 0.000 7.946 -2.240) 8.255 3.274 ( 0.000 7.946 2.240) 8.255 3.318 ( 0.000 5.317 -1.383) 5.494 3.318 ( 0.000 5.317 1.383) 5.494 3.493 ( 0.000 -4.587 -1.938) 4.980 3.493 ( 0.000 -4.587 1.938) 4.980 3.774 ( 0.000 6.277 -0.232) 6.282 3.774 ( 0.000 6.277 0.232) 6.282 4.686 ( 0.000 13.896 -1.979) 14.036 4.686 ( 0.000 13.896 1.979) 14.036 4.933 ( 0.000 13.497 -4.672) 14.283 4.933 ( 0.000 13.497 4.672) 14.283 5.546 ( 0.000 -4.265 -3.913) 5.788 5.546 ( 0.000 -4.265 3.913) 5.788 6.041 ( 0.000 2.865 -16.683) 16.927 6.041 ( 0.000 2.865 16.683) 16.927 7.223 ( 0.000 -13.302 -16.999) 21.585 7.223 ( 0.000 -13.302 16.999) 21.585 8.656 ( 0.000 -12.536 -5.495) 13.688 8.656 ( 0.000 -12.536 5.495) 13.688 ======================= Grid point 261 (82/96) ======================= q-point: ( 0.14 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.858 ( 1.996 8.324 -2.670) 8.966 0.858 ( 1.996 8.324 2.670) 8.966 0.913 ( 5.410 2.848 -2.967) 6.796 0.913 ( 5.410 2.848 2.967) 6.796 1.459 ( 3.171 0.022 -6.631) 7.350 1.459 ( 3.171 0.022 6.631) 7.350 1.883 ( -5.294 -5.171 -2.611) 7.848 1.883 ( -5.294 -5.171 2.611) 7.848 2.093 ( -5.645 6.681 -4.344) 9.766 2.093 ( -5.645 6.681 4.344) 9.766 2.397 ( 6.829 -0.147 -2.760) 7.368 2.397 ( 6.829 -0.147 2.760) 7.368 2.465 ( -0.280 2.656 -7.417) 7.883 2.465 ( -0.280 2.656 7.417) 7.883 2.992 ( -0.535 -8.359 -5.210) 9.864 2.992 ( -0.535 -8.359 5.210) 9.864 3.158 ( -6.762 5.161 -1.447) 8.629 3.158 ( -6.762 5.161 1.447) 8.629 3.404 ( 2.825 5.059 -2.270) 6.224 3.404 ( 2.825 5.059 2.270) 6.224 3.469 ( -1.616 -1.652 -2.970) 3.764 3.469 ( -1.616 -1.652 2.970) 3.764 3.725 ( -4.172 5.746 -0.267) 7.106 3.725 ( -4.172 5.746 0.267) 7.106 4.672 ( -1.416 13.228 -1.778) 13.422 4.672 ( -1.416 13.228 1.778) 13.422 4.919 ( -1.324 13.632 -3.308) 14.090 4.919 ( -1.324 13.632 3.308) 14.090 5.521 ( -2.219 -4.147 -5.103) 6.940 5.521 ( -2.219 -4.147 5.103) 6.940 5.913 ( -9.550 0.635 -15.371) 18.107 5.913 ( -9.550 0.635 15.371) 18.107 7.446 ( 18.844 -11.315 -12.961) 25.517 7.446 ( 18.844 -11.315 12.961) 25.517 8.656 ( -0.338 -12.456 -8.077) 14.849 8.656 ( -0.338 -12.456 8.077) 14.849 ======================= Grid point 263 (83/96) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 5.560 3.795 -4.897) 8.325 0.932 ( 5.560 3.795 4.897) 8.325 1.078 ( 10.300 4.645 -0.787) 11.326 1.078 ( 10.300 4.645 0.787) 11.326 1.494 ( -0.502 -4.155 -6.709) 7.908 1.494 ( -0.502 -4.155 6.709) 7.908 1.778 ( -5.289 -1.890 -2.088) 5.992 1.778 ( -5.289 -1.890 2.088) 5.992 1.986 ( -4.140 7.198 -4.063) 9.244 1.986 ( -4.140 7.198 4.063) 9.244 2.387 ( -4.468 -3.298 -1.757) 5.825 2.387 ( -4.468 -3.298 1.757) 5.825 2.576 ( 7.599 6.381 -7.744) 12.587 2.576 ( 7.599 6.381 7.744) 12.587 2.985 ( -0.775 -8.947 -8.005) 12.031 2.985 ( -0.775 -8.947 8.005) 12.031 3.032 ( -4.729 3.830 -3.139) 6.848 3.032 ( -4.729 3.830 3.139) 6.848 3.366 ( -5.068 -0.668 -5.137) 7.247 3.366 ( -5.068 -0.668 5.137) 7.247 3.458 ( -1.148 7.491 -4.898) 9.024 3.458 ( -1.148 7.491 4.898) 9.024 3.660 ( -1.212 4.273 -1.047) 4.563 3.660 ( -1.212 4.273 1.047) 4.563 4.636 ( -1.946 11.535 -1.744) 11.828 4.636 ( -1.946 11.535 1.744) 11.828 4.884 ( -2.032 12.608 -0.555) 12.783 4.884 ( -2.032 12.608 0.555) 12.783 5.472 ( -2.375 -3.790 -5.742) 7.278 5.472 ( -2.375 -3.790 5.742) 7.278 5.755 ( -5.425 0.089 -12.464) 13.594 5.755 ( -5.425 0.089 12.464) 13.594 7.858 ( 20.512 -9.875 -9.814) 24.791 7.858 ( 20.512 -9.875 9.814) 24.791 8.621 ( -3.744 -12.075 -10.514) 16.443 8.621 ( -3.744 -12.075 10.514) 16.443 ======================= Grid point 265 (84/96) ======================= q-point: ( 0.43 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 4.078 -2.023 -2.593) 5.239 1.044 ( 4.078 -2.023 2.593) 5.239 1.289 ( 8.698 4.014 -0.829) 9.615 1.289 ( 8.698 4.014 0.829) 9.615 1.464 ( -0.593 -4.115 -2.824) 5.026 1.464 ( -0.593 -4.115 2.824) 5.026 1.640 ( -7.955 3.613 -1.133) 8.810 1.640 ( -7.955 3.613 1.133) 8.810 1.952 ( -0.001 4.594 -1.241) 4.759 1.952 ( -0.001 4.594 1.241) 4.759 2.299 ( -3.025 -1.281 -1.492) 3.608 2.299 ( -3.025 -1.281 1.492) 3.608 2.695 ( 3.568 5.598 -4.735) 8.154 2.695 ( 3.568 5.598 4.735) 8.154 2.915 ( -3.138 -5.206 -5.815) 8.413 2.915 ( -3.138 -5.206 5.815) 8.413 3.038 ( 2.504 -3.406 -3.759) 5.657 3.038 ( 2.504 -3.406 3.759) 5.657 3.247 ( -5.312 1.696 -4.199) 6.980 3.247 ( -5.312 1.696 4.199) 6.980 3.434 ( -0.615 9.482 -1.853) 9.681 3.434 ( -0.615 9.482 1.853) 9.681 3.660 ( 0.369 2.782 -0.427) 2.839 3.660 ( 0.369 2.782 0.427) 2.839 4.606 ( -0.792 10.315 -0.876) 10.383 4.606 ( -0.792 10.315 0.876) 10.383 4.850 ( -1.060 10.590 -0.347) 10.648 4.850 ( -1.060 10.590 0.347) 10.648 5.436 ( -0.999 -3.202 -2.661) 4.282 5.436 ( -0.999 -3.202 2.661) 4.282 5.693 ( -1.238 1.279 -4.776) 5.097 5.693 ( -1.238 1.279 4.776) 5.097 8.225 ( 15.482 -9.249 -9.523) 20.394 8.225 ( 15.482 -9.249 9.523) 20.394 8.492 ( -9.169 -11.938 -10.369) 18.278 8.492 ( -9.169 -11.938 10.369) 18.278 ======================= Grid point 273 (85/96) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.000 7.095 -2.361) 7.478 0.938 ( 0.000 7.095 2.361) 7.478 1.060 ( 0.000 9.927 -1.928) 10.113 1.060 ( 0.000 9.927 1.928) 10.113 1.418 ( 0.000 -0.707 -2.818) 2.905 1.418 ( 0.000 -0.707 2.818) 2.905 1.846 ( 0.000 -4.504 -8.095) 9.264 1.846 ( 0.000 -4.504 8.095) 9.264 2.170 ( 0.000 -7.313 -2.736) 7.808 2.170 ( 0.000 -7.313 2.736) 7.808 2.334 ( 0.000 6.277 -2.386) 6.715 2.334 ( 0.000 6.277 2.386) 6.715 2.638 ( 0.000 12.717 -8.963) 15.558 2.638 ( 0.000 12.717 8.963) 15.558 2.785 ( 0.000 -11.636 -7.748) 13.980 2.785 ( 0.000 -11.636 7.748) 13.980 3.307 ( 0.000 -4.362 -4.034) 5.941 3.307 ( 0.000 -4.362 4.034) 5.941 3.430 ( 0.000 4.694 -2.453) 5.297 3.430 ( 0.000 4.694 2.453) 5.297 3.502 ( 0.000 5.859 -1.190) 5.979 3.502 ( 0.000 5.859 1.190) 5.979 3.861 ( 0.000 2.316 -0.625) 2.399 3.861 ( 0.000 2.316 0.625) 2.399 4.852 ( 0.000 3.916 -2.046) 4.418 4.852 ( 0.000 3.916 2.046) 4.418 5.251 ( 0.000 16.020 -3.321) 16.361 5.251 ( 0.000 16.020 3.321) 16.361 5.419 ( 0.000 -7.000 -2.213) 7.342 5.419 ( 0.000 -7.000 2.213) 7.342 6.179 ( 0.000 10.330 -10.356) 14.627 6.179 ( 0.000 10.330 10.356) 14.627 6.944 ( 0.000 -14.067 -11.648) 18.263 6.944 ( 0.000 -14.067 11.648) 18.263 8.400 ( 0.000 -13.271 -5.346) 14.307 8.400 ( 0.000 -13.271 5.346) 14.307 ======================= Grid point 275 (86/96) ======================= q-point: ( 0.14 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.057 3.548 -2.393) 4.281 0.932 ( -0.057 3.548 2.393) 4.281 1.128 ( 6.309 13.200 -0.215) 14.631 1.128 ( 6.309 13.200 0.215) 14.631 1.438 ( 1.029 -1.263 -4.799) 5.068 1.438 ( 1.029 -1.263 4.799) 5.068 1.771 ( -5.250 -5.440 -5.488) 9.342 1.771 ( -5.250 -5.440 5.488) 9.342 2.156 ( -2.073 -3.358 -5.571) 6.827 2.156 ( -2.073 -3.358 5.571) 6.827 2.341 ( -0.358 2.491 -3.931) 4.667 2.341 ( -0.358 2.491 3.931) 4.667 2.673 ( 3.539 11.166 -10.464) 15.707 2.673 ( 3.539 11.166 10.464) 15.707 2.778 ( -0.401 -10.497 -6.860) 12.546 2.778 ( -0.401 -10.497 6.860) 12.546 3.257 ( -6.203 1.720 -2.012) 6.744 3.257 ( -6.203 1.720 2.012) 6.744 3.365 ( -1.512 -1.547 -2.008) 2.952 3.365 ( -1.512 -1.547 2.008) 2.952 3.578 ( 3.590 6.832 -2.344) 8.066 3.578 ( 3.590 6.832 2.344) 8.066 3.812 ( -4.175 2.715 -1.273) 5.140 3.812 ( -4.175 2.715 1.273) 5.140 4.847 ( -0.734 5.079 -3.526) 6.226 4.847 ( -0.734 5.079 3.526) 6.226 5.217 ( -3.554 14.550 -5.058) 15.809 5.217 ( -3.554 14.550 5.058) 15.809 5.407 ( -0.674 -6.638 -4.287) 7.931 5.407 ( -0.674 -6.638 4.287) 7.931 5.976 ( -13.947 5.287 -10.754) 18.388 5.976 ( -13.947 5.287 10.754) 18.388 7.224 ( 21.718 -10.100 -8.670) 25.473 7.224 ( 21.718 -10.100 8.670) 25.473 8.406 ( 0.252 -12.683 -8.475) 15.256 8.406 ( 0.252 -12.683 8.475) 15.256 ======================= Grid point 277 (87/96) ======================= q-point: ( 0.29 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 2.423 0.664 -3.478) 4.290 0.954 ( 2.423 0.664 3.478) 4.290 1.286 ( 8.121 13.638 -1.065) 15.909 1.286 ( 8.121 13.638 1.065) 15.909 1.414 ( -2.786 -3.546 -5.264) 6.932 1.414 ( -2.786 -3.546 5.264) 6.932 1.716 ( -0.257 -4.040 -1.686) 4.385 1.716 ( -0.257 -4.040 1.686) 4.385 2.090 ( -3.887 1.067 -4.983) 6.409 2.090 ( -3.887 1.067 4.983) 6.409 2.292 ( -4.253 -1.551 -0.995) 4.635 2.292 ( -4.253 -1.551 0.995) 4.635 2.734 ( 1.019 -5.748 -2.971) 6.550 2.734 ( 1.019 -5.748 2.971) 6.550 2.804 ( 3.456 4.535 -4.969) 7.563 2.804 ( 3.456 4.535 4.969) 7.563 3.107 ( -7.201 1.736 -3.458) 8.175 3.107 ( -7.201 1.736 3.458) 8.175 3.349 ( -1.153 0.282 -2.925) 3.156 3.349 ( -1.153 0.282 2.925) 3.156 3.610 ( -0.000 6.906 -3.418) 7.706 3.610 ( -0.000 6.906 3.418) 7.706 3.743 ( -2.031 3.819 -1.913) 4.729 3.743 ( -2.031 3.819 1.913) 4.729 4.817 ( -1.993 6.976 -4.137) 8.352 4.817 ( -1.993 6.976 4.137) 8.352 5.120 ( -5.470 9.833 -4.496) 12.117 5.120 ( -5.470 9.833 4.496) 12.117 5.396 ( -0.735 -3.463 -3.319) 4.853 5.396 ( -0.735 -3.463 3.319) 4.853 5.761 ( -6.507 0.595 -10.758) 12.587 5.761 ( -6.507 0.595 10.758) 12.587 7.667 ( 21.032 -8.598 -9.224) 24.523 7.667 ( 21.032 -8.598 9.224) 24.523 8.387 ( -2.672 -11.185 -11.621) 16.350 8.387 ( -2.672 -11.185 11.621) 16.350 ======================= Grid point 279 (88/96) ======================= q-point: ( 0.43 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( 2.603 -0.797 -2.375) 3.613 1.014 ( 2.603 -0.797 2.375) 3.613 1.292 ( -3.160 -3.178 -4.368) 6.258 1.292 ( -3.160 -3.178 4.368) 6.258 1.513 ( 8.790 8.017 -1.159) 11.953 1.513 ( 8.790 8.017 1.159) 11.953 1.689 ( -3.824 1.265 -1.665) 4.358 1.689 ( -3.824 1.265 1.665) 4.358 2.036 ( -0.945 3.646 -1.855) 4.198 2.036 ( -0.945 3.646 1.855) 4.198 2.205 ( -3.297 -5.290 -0.459) 6.250 2.205 ( -3.297 -5.290 0.459) 6.250 2.750 ( 1.212 -8.264 -6.497) 10.582 2.750 ( 1.212 -8.264 6.497) 10.582 2.823 ( -2.097 0.890 -5.601) 6.046 2.823 ( -2.097 0.890 5.601) 6.046 3.030 ( -0.396 4.154 -3.322) 5.333 3.030 ( -0.396 4.154 3.322) 5.333 3.319 ( -1.224 4.670 -1.328) 5.008 3.319 ( -1.224 4.670 1.328) 5.008 3.614 ( 0.535 8.175 -2.202) 8.484 3.614 ( 0.535 8.175 2.202) 8.484 3.715 ( -0.957 2.945 -1.173) 3.311 3.715 ( -0.957 2.945 1.173) 3.311 4.786 ( -0.848 7.705 -1.851) 7.969 4.786 ( -0.848 7.705 1.851) 7.969 5.028 ( -2.889 7.022 -1.093) 7.671 5.028 ( -2.889 7.022 1.093) 7.671 5.380 ( -0.568 -2.165 -1.252) 2.565 5.380 ( -0.568 -2.165 1.252) 2.565 5.698 ( -0.923 -1.354 -4.456) 4.747 5.698 ( -0.923 -1.354 4.456) 4.747 8.033 ( 14.951 -9.366 -10.720) 20.644 8.033 ( 14.951 -9.366 10.720) 20.644 8.281 ( -8.130 -9.078 -11.854) 17.000 8.281 ( -8.130 -9.078 11.854) 17.000 ======================= Grid point 287 (89/96) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 0.000 4.050 -1.197) 4.223 1.050 ( 0.000 4.050 1.197) 4.223 1.266 ( 0.000 10.232 -2.437) 10.518 1.266 ( 0.000 10.232 2.437) 10.518 1.388 ( 0.000 -2.407 -0.962) 2.592 1.388 ( 0.000 -2.407 0.962) 2.592 1.832 ( 0.000 4.272 -11.376) 12.151 1.832 ( 0.000 4.272 11.376) 12.151 2.003 ( 0.000 -8.888 -0.589) 8.908 2.003 ( 0.000 -8.888 0.589) 8.908 2.440 ( 0.000 0.176 -4.562) 4.565 2.440 ( 0.000 0.176 4.562) 4.565 2.568 ( 0.000 -6.322 -6.221) 8.870 2.568 ( 0.000 -6.322 6.221) 8.870 2.887 ( 0.000 10.409 -8.401) 13.376 2.887 ( 0.000 10.409 8.401) 13.376 3.220 ( 0.000 -2.797 -3.500) 4.481 3.220 ( 0.000 -2.797 3.500) 4.481 3.481 ( 0.000 0.522 -2.958) 3.004 3.481 ( 0.000 0.522 2.958) 3.004 3.624 ( 0.000 5.636 -2.370) 6.114 3.624 ( 0.000 5.636 2.370) 6.114 3.864 ( 0.000 -1.806 -0.733) 1.949 3.864 ( 0.000 -1.806 0.733) 1.949 4.891 ( 0.000 1.029 -1.953) 2.208 4.891 ( 0.000 1.029 1.953) 2.208 5.231 ( 0.000 -7.844 -4.481) 9.034 5.231 ( 0.000 -7.844 4.481) 9.034 5.576 ( 0.000 13.000 -0.746) 13.021 5.576 ( 0.000 13.000 0.746) 13.021 6.343 ( 0.000 1.745 -8.654) 8.828 6.343 ( 0.000 1.745 8.654) 8.828 6.762 ( 0.000 -0.529 -4.457) 4.488 6.762 ( 0.000 -0.529 4.457) 4.488 8.144 ( 0.000 -12.354 -5.244) 13.421 8.144 ( 0.000 -12.354 5.244) 13.421 ======================= Grid point 289 (90/96) ======================= q-point: ( 0.14 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -2.576 3.852 -1.367) 4.831 1.007 ( -2.576 3.852 1.367) 4.831 1.346 ( 4.892 3.837 -4.035) 7.412 1.346 ( 4.892 3.837 4.035) 7.412 1.427 ( 4.242 3.590 -2.230) 5.988 1.427 ( 4.242 3.590 2.230) 5.988 1.729 ( -7.198 2.554 -8.183) 11.193 1.729 ( -7.198 2.554 8.183) 11.193 2.033 ( 0.868 -6.700 -6.271) 9.218 2.033 ( 0.868 -6.700 6.271) 9.218 2.423 ( -1.917 -0.751 -4.556) 5.000 2.423 ( -1.917 -0.751 4.556) 5.000 2.543 ( -1.871 -5.718 -5.762) 8.330 2.543 ( -1.871 -5.718 5.762) 8.330 2.917 ( 2.466 8.832 -9.567) 13.252 2.917 ( 2.466 8.832 9.567) 13.252 3.216 ( -1.656 -1.985 -3.083) 4.023 3.216 ( -1.656 -1.985 3.083) 4.023 3.394 ( -4.560 1.676 -3.512) 5.995 3.394 ( -4.560 1.676 3.512) 5.995 3.688 ( 3.416 4.350 -2.840) 6.217 3.688 ( 3.416 4.350 2.840) 6.217 3.830 ( -2.585 -0.657 -1.265) 2.952 3.830 ( -2.585 -0.657 1.265) 2.952 4.907 ( 1.206 1.836 -2.922) 3.655 4.907 ( 1.206 1.836 2.922) 3.655 5.248 ( 1.220 -6.926 -3.220) 7.735 5.248 ( 1.220 -6.926 3.220) 7.735 5.476 ( -8.426 9.325 -1.894) 12.710 5.476 ( -8.426 9.325 1.894) 12.710 6.073 ( -17.058 3.242 -7.317) 18.842 6.073 ( -17.058 3.242 7.317) 18.842 7.100 ( 23.301 -1.758 -4.335) 23.766 7.100 ( 23.301 -1.758 4.335) 23.766 8.169 ( 1.947 -11.093 -7.701) 13.644 8.169 ( 1.947 -11.093 7.701) 13.644 ======================= Grid point 291 (91/96) ======================= q-point: ( 0.29 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 0.592 2.477 -0.788) 2.665 0.985 ( 0.592 2.477 0.788) 2.665 1.348 ( -4.910 -3.206 -4.941) 7.668 1.348 ( -4.910 -3.206 4.941) 7.668 1.557 ( 7.150 10.435 -0.738) 12.670 1.557 ( 7.150 10.435 0.738) 12.670 1.654 ( 0.903 0.859 -3.080) 3.323 1.654 ( 0.903 0.859 3.080) 3.323 2.025 ( -0.734 -4.687 -5.539) 7.293 2.025 ( -0.734 -4.687 5.539) 7.293 2.345 ( -6.079 2.115 -2.569) 6.930 2.345 ( -6.079 2.115 2.569) 6.930 2.527 ( 0.928 -8.157 -6.142) 10.252 2.527 ( 0.928 -8.157 6.142) 10.252 2.917 ( -4.932 0.146 -7.484) 8.964 2.917 ( -4.932 0.146 7.484) 8.964 3.155 ( -1.195 5.485 -5.250) 7.686 3.155 ( -1.195 5.485 5.250) 7.686 3.371 ( 0.899 0.977 -2.888) 3.178 3.371 ( 0.899 0.977 2.888) 3.178 3.715 ( -0.071 3.822 -2.079) 4.352 3.715 ( -0.071 3.822 2.079) 4.352 3.804 ( -0.120 2.296 -1.177) 2.583 3.804 ( -0.120 2.296 1.177) 2.583 4.921 ( -0.035 4.067 -4.286) 5.909 4.921 ( -0.035 4.067 4.286) 5.909 5.220 ( -5.502 0.107 -4.702) 7.238 5.220 ( -5.502 0.107 4.702) 7.238 5.356 ( -1.132 -0.400 -1.623) 2.019 5.356 ( -1.132 -0.400 1.623) 2.019 5.778 ( -11.633 0.925 -7.204) 13.714 5.778 ( -11.633 0.925 7.204) 13.714 7.551 ( 20.683 -2.865 -6.798) 21.959 7.551 ( 20.683 -2.865 6.798) 21.959 8.193 ( -0.362 -8.488 -9.978) 13.105 8.193 ( -0.362 -8.488 9.978) 13.105 ======================= Grid point 293 (92/96) ======================= q-point: ( 0.43 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( 2.142 1.470 -1.861) 3.196 1.020 ( 2.142 1.470 1.861) 3.196 1.231 ( -4.596 -2.762 -3.892) 6.625 1.231 ( -4.596 -2.762 3.892) 6.625 1.671 ( 3.529 3.970 -1.211) 5.448 1.671 ( 3.529 3.970 1.211) 5.448 1.691 ( 1.115 1.730 -1.197) 2.381 1.691 ( 1.115 1.730 1.197) 2.381 2.056 ( 4.654 -0.132 -4.927) 6.779 2.056 ( 4.654 -0.132 4.927) 6.779 2.196 ( -8.084 3.652 -3.269) 9.454 2.196 ( -8.084 3.652 3.269) 9.454 2.581 ( 4.033 -7.759 -6.599) 10.955 2.581 ( 4.033 -7.759 6.599) 10.955 2.758 ( -7.990 -5.740 -6.432) 11.754 2.758 ( -7.990 -5.740 6.432) 11.754 3.173 ( 1.175 8.011 -3.055) 8.654 3.173 ( 1.175 8.011 3.055) 8.654 3.388 ( 0.492 1.658 -0.956) 1.976 3.388 ( 0.492 1.658 0.956) 1.976 3.736 ( 2.340 4.336 -1.607) 5.182 3.736 ( 2.340 4.336 1.607) 5.182 3.786 ( -2.014 3.981 -0.963) 4.564 3.786 ( -2.014 3.981 0.963) 4.564 4.913 ( -0.378 5.605 -2.297) 6.069 4.913 ( -0.378 5.605 2.297) 6.069 5.116 ( -3.286 1.992 -2.454) 4.559 5.116 ( -3.286 1.992 2.454) 4.559 5.357 ( 0.050 -0.335 -1.769) 1.801 5.357 ( 0.050 -0.335 1.769) 1.801 5.630 ( -3.260 -5.239 -3.916) 7.308 5.630 ( -3.260 -5.239 3.916) 7.308 7.896 ( 12.876 -4.099 -7.844) 15.624 7.896 ( 12.876 -4.099 7.844) 15.624 8.135 ( -5.332 -5.998 -9.095) 12.130 8.135 ( -5.332 -5.998 9.095) 12.130 ======================= Grid point 301 (93/96) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.127 ( 0.000 4.352 -2.556) 5.047 1.127 ( 0.000 4.352 2.556) 5.047 1.250 ( 0.000 -6.110 -3.281) 6.935 1.250 ( 0.000 -6.110 3.281) 6.935 1.525 ( 0.000 10.648 -2.283) 10.890 1.525 ( 0.000 10.648 2.283) 10.890 1.805 ( 0.000 -8.989 -2.167) 9.246 1.805 ( 0.000 -8.989 2.167) 9.246 2.014 ( 0.000 10.957 -12.018) 16.264 2.014 ( 0.000 10.957 12.018) 16.264 2.257 ( 0.000 -12.361 -10.676) 16.333 2.257 ( 0.000 -12.361 10.676) 16.333 2.601 ( 0.000 2.850 -0.779) 2.954 2.601 ( 0.000 2.850 0.779) 2.954 2.985 ( 0.000 0.381 -1.833) 1.872 2.985 ( 0.000 0.381 1.833) 1.872 3.253 ( 0.000 4.663 -0.231) 4.669 3.253 ( 0.000 4.663 0.231) 4.669 3.455 ( 0.000 -2.530 -1.064) 2.745 3.455 ( 0.000 -2.530 1.064) 2.745 3.715 ( 0.000 3.468 -1.869) 3.939 3.715 ( 0.000 3.468 1.869) 3.939 3.809 ( 0.000 -3.041 -0.399) 3.067 3.809 ( 0.000 -3.041 0.399) 3.067 4.911 ( 0.000 0.938 -1.173) 1.502 4.911 ( 0.000 0.938 1.173) 1.502 5.109 ( 0.000 -3.869 -2.041) 4.374 5.109 ( 0.000 -3.869 2.041) 4.374 5.775 ( 0.000 6.450 -0.794) 6.498 5.775 ( 0.000 6.450 0.794) 6.498 6.253 ( 0.000 -5.638 -3.227) 6.496 6.253 ( 0.000 -5.638 3.227) 6.496 6.879 ( 0.000 6.432 -1.830) 6.687 6.879 ( 0.000 6.432 1.830) 6.687 7.946 ( 0.000 -6.410 -2.728) 6.967 7.946 ( 0.000 -6.410 2.728) 6.967 ======================= Grid point 303 (94/96) ======================= q-point: ( 0.14 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -3.140 3.894 -2.150) 5.445 1.085 ( -3.140 3.894 2.150) 5.445 1.265 ( 1.590 -5.512 -2.455) 6.240 1.265 ( 1.590 -5.512 2.455) 6.240 1.604 ( 4.739 9.818 -3.828) 11.554 1.604 ( 4.739 9.818 3.828) 11.554 1.763 ( -2.198 -4.474 -3.574) 6.134 1.763 ( -2.198 -4.474 3.574) 6.134 2.004 ( -0.889 7.304 -11.002) 13.235 2.004 ( -0.889 7.304 11.002) 13.235 2.224 ( -2.236 -12.725 -9.695) 16.153 2.224 ( -2.236 -12.725 9.695) 16.153 2.592 ( -1.403 3.303 -0.976) 3.719 2.592 ( -1.403 3.303 0.976) 3.719 2.979 ( -1.805 -0.753 -2.273) 2.998 2.979 ( -1.805 -0.753 2.273) 2.998 3.262 ( 0.780 4.760 -3.146) 5.759 3.262 ( 0.780 4.760 3.146) 5.759 3.393 ( -3.963 -1.658 -2.992) 5.235 3.393 ( -3.963 -1.658 2.992) 5.235 3.754 ( 2.274 2.539 -2.683) 4.338 3.754 ( 2.274 2.539 2.683) 4.338 3.799 ( -0.199 -2.119 -1.463) 2.582 3.799 ( -0.199 -2.119 1.463) 2.582 4.938 ( 2.369 1.274 -1.583) 3.121 4.938 ( 2.369 1.274 1.583) 3.121 5.134 ( 2.346 -3.765 -1.888) 4.821 5.134 ( 2.346 -3.765 1.888) 4.821 5.604 ( -13.755 3.516 -0.563) 14.208 5.604 ( -13.755 3.516 0.563) 14.208 6.090 ( -13.468 -0.526 -2.924) 13.792 6.090 ( -13.468 -0.526 2.924) 13.792 7.129 ( 19.862 2.584 -1.630) 20.096 7.129 ( 19.862 2.584 1.630) 20.096 7.996 ( 4.146 -5.400 -3.624) 7.713 7.996 ( 4.146 -5.400 3.624) 7.713 ======================= Grid point 305 (95/96) ======================= q-point: ( 0.29 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.701 2.576 -0.565) 2.729 1.041 ( -0.701 2.576 0.565) 2.729 1.276 ( -2.129 -3.259 -1.539) 4.186 1.276 ( -2.129 -3.259 1.539) 4.186 1.599 ( -1.053 0.373 -0.761) 1.352 1.599 ( -1.053 0.373 0.761) 1.352 1.813 ( 2.251 5.425 -0.902) 5.943 1.813 ( 2.251 5.425 0.902) 5.943 1.997 ( 2.440 4.778 -8.600) 10.136 1.997 ( 2.440 4.778 8.600) 10.136 2.211 ( 1.151 -11.230 -7.292) 13.439 2.211 ( 1.151 -11.230 7.292) 13.439 2.534 ( -4.037 3.447 -1.705) 5.576 2.534 ( -4.037 3.447 1.705) 5.576 2.862 ( -9.728 -3.146 -2.814) 10.604 2.862 ( -9.728 -3.146 2.814) 10.604 3.282 ( 1.341 5.696 -5.218) 7.840 3.282 ( 1.341 5.696 5.218) 7.840 3.362 ( 0.609 -2.017 -3.886) 4.421 3.362 ( 0.609 -2.017 3.886) 4.421 3.769 ( 0.660 1.713 -1.103) 2.142 3.769 ( 0.660 1.713 1.103) 2.142 3.828 ( 1.761 0.239 -0.193) 1.788 3.828 ( 1.761 0.239 0.193) 1.788 4.988 ( 2.162 2.472 -2.469) 4.108 4.988 ( 2.162 2.472 2.469) 4.108 5.177 ( 0.272 -2.624 -1.785) 3.185 5.177 ( 0.272 -2.624 1.785) 3.185 5.357 ( -7.789 0.116 -1.496) 7.933 5.357 ( -7.789 0.116 1.496) 7.933 5.790 ( -15.118 0.301 -2.302) 15.296 5.790 ( -15.118 0.301 2.302) 15.296 7.538 ( 19.342 0.515 -2.168) 19.470 7.538 ( 19.342 0.515 2.168) 19.470 8.067 ( 1.943 -3.696 -4.235) 5.948 8.067 ( 1.943 -3.696 4.235) 5.948 ======================= Grid point 307 (96/96) ======================= q-point: ( 0.43 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 2.505 2.183 -1.100) 3.500 1.062 ( 2.505 2.183 1.100) 3.500 1.181 ( -5.350 -2.082 -1.735) 5.997 1.181 ( -5.350 -2.082 1.735) 5.997 1.650 ( 5.088 -1.165 -0.513) 5.245 1.650 ( 5.088 -1.165 0.513) 5.245 1.761 ( -5.249 1.377 -1.060) 5.529 1.761 ( -5.249 1.377 1.060) 5.529 2.119 ( 6.941 6.067 -6.418) 11.233 2.119 ( 6.941 6.067 6.418) 11.233 2.227 ( -1.410 -2.634 -2.179) 3.698 2.227 ( -1.410 -2.634 2.179) 3.698 2.489 ( 1.796 -0.706 -2.876) 3.463 2.489 ( 1.796 -0.706 2.876) 3.463 2.645 ( -10.290 -4.643 -4.144) 12.026 2.645 ( -10.290 -4.643 4.144) 12.026 3.306 ( 0.743 5.284 -2.035) 5.710 3.306 ( 0.743 5.284 2.035) 5.710 3.380 ( 0.613 -2.228 -1.454) 2.731 3.380 ( 0.613 -2.228 1.454) 2.731 3.802 ( 2.224 2.191 -0.567) 3.173 3.802 ( 2.224 2.191 0.567) 3.173 3.840 ( -0.706 1.173 -0.247) 1.391 3.840 ( -0.706 1.173 0.247) 1.391 5.015 ( 0.597 4.555 -2.154) 5.074 5.015 ( 0.597 4.555 2.154) 5.074 5.114 ( -3.221 -1.865 -2.371) 4.413 5.114 ( -3.221 -1.865 2.371) 4.413 5.353 ( 4.059 -0.261 -1.376) 4.294 5.353 ( 4.059 -0.261 1.376) 4.294 5.533 ( -9.511 -3.203 -1.855) 10.206 5.533 ( -9.511 -3.203 1.855) 10.206 7.862 ( 12.392 -0.089 -3.040) 12.760 7.862 ( 12.392 -0.089 3.040) 12.760 8.046 ( -4.355 -2.693 -3.822) 6.390 8.046 ( -4.355 -2.693 3.822) 6.390 =================== 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 3/16632 10.0 51.218 72.763 50.504 0.000 0.000 0.000 3/16632 20.0 13.268 15.751 10.089 0.000 0.000 0.000 3/16632 30.0 6.982 8.016 5.019 0.000 0.000 0.000 3/16632 40.0 4.646 5.308 3.297 0.000 0.000 0.000 3/16632 50.0 3.458 3.957 2.450 0.000 0.000 0.000 3/16632 60.0 2.751 3.156 1.950 0.000 0.000 0.000 3/16632 70.0 2.286 2.630 1.623 0.000 0.000 0.000 3/16632 80.0 1.960 2.259 1.393 0.000 0.000 0.000 3/16632 90.0 1.720 1.983 1.222 0.000 0.000 0.000 3/16632 100.0 1.534 1.770 1.091 0.000 0.000 0.000 3/16632 110.0 1.387 1.601 0.986 0.000 0.000 0.000 3/16632 120.0 1.266 1.462 0.900 0.000 0.000 0.000 3/16632 130.0 1.166 1.347 0.829 0.000 0.000 0.000 3/16632 140.0 1.081 1.249 0.769 0.000 0.000 0.000 3/16632 150.0 1.008 1.164 0.717 0.000 0.000 0.000 3/16632 160.0 0.945 1.091 0.671 0.000 0.000 0.000 3/16632 170.0 0.889 1.026 0.632 0.000 0.000 0.000 3/16632 180.0 0.839 0.969 0.596 0.000 0.000 0.000 3/16632 190.0 0.795 0.918 0.565 0.000 0.000 0.000 3/16632 200.0 0.756 0.872 0.537 0.000 0.000 0.000 3/16632 210.0 0.720 0.831 0.511 0.000 0.000 0.000 3/16632 220.0 0.687 0.793 0.488 0.000 0.000 0.000 3/16632 230.0 0.657 0.759 0.467 0.000 0.000 0.000 3/16632 240.0 0.630 0.727 0.447 0.000 0.000 0.000 3/16632 250.0 0.605 0.698 0.429 0.000 0.000 0.000 3/16632 260.0 0.582 0.672 0.413 0.000 0.000 0.000 3/16632 270.0 0.560 0.647 0.398 0.000 0.000 0.000 3/16632 280.0 0.541 0.624 0.384 0.000 0.000 0.000 3/16632 290.0 0.522 0.602 0.370 0.000 0.000 0.000 3/16632 300.0 0.505 0.582 0.358 0.000 0.000 0.000 3/16632 310.0 0.488 0.564 0.347 0.000 0.000 0.000 3/16632 320.0 0.473 0.546 0.336 0.000 0.000 0.000 3/16632 330.0 0.459 0.530 0.326 0.000 0.000 0.000 3/16632 340.0 0.446 0.514 0.316 0.000 0.000 0.000 3/16632 350.0 0.433 0.500 0.307 0.000 0.000 0.000 3/16632 360.0 0.421 0.486 0.299 0.000 0.000 0.000 3/16632 370.0 0.410 0.473 0.291 0.000 0.000 0.000 3/16632 380.0 0.399 0.460 0.283 0.000 0.000 0.000 3/16632 390.0 0.389 0.448 0.276 0.000 0.000 0.000 3/16632 400.0 0.379 0.437 0.269 0.000 0.000 0.000 3/16632 410.0 0.370 0.427 0.262 0.000 0.000 0.000 3/16632 420.0 0.361 0.417 0.256 0.000 0.000 0.000 3/16632 430.0 0.353 0.407 0.250 0.000 0.000 0.000 3/16632 440.0 0.345 0.398 0.244 0.000 0.000 0.000 3/16632 450.0 0.337 0.389 0.239 0.000 0.000 0.000 3/16632 460.0 0.330 0.380 0.234 0.000 0.000 0.000 3/16632 470.0 0.323 0.372 0.229 0.000 0.000 0.000 3/16632 480.0 0.316 0.365 0.224 0.000 0.000 0.000 3/16632 490.0 0.310 0.357 0.220 0.000 0.000 0.000 3/16632 500.0 0.303 0.350 0.215 0.000 0.000 0.000 3/16632 510.0 0.297 0.343 0.211 0.000 0.000 0.000 3/16632 520.0 0.292 0.337 0.207 0.000 0.000 0.000 3/16632 530.0 0.286 0.330 0.203 0.000 0.000 0.000 3/16632 540.0 0.281 0.324 0.199 0.000 0.000 0.000 3/16632 550.0 0.276 0.318 0.196 0.000 0.000 0.000 3/16632 560.0 0.271 0.313 0.192 0.000 0.000 0.000 3/16632 570.0 0.266 0.307 0.189 0.000 0.000 0.000 3/16632 580.0 0.262 0.302 0.186 0.000 0.000 0.000 3/16632 590.0 0.257 0.297 0.182 0.000 0.000 0.000 3/16632 600.0 0.253 0.292 0.179 0.000 0.000 0.000 3/16632 610.0 0.249 0.287 0.176 0.000 0.000 0.000 3/16632 620.0 0.245 0.282 0.174 0.000 0.000 0.000 3/16632 630.0 0.241 0.278 0.171 0.000 0.000 0.000 3/16632 640.0 0.237 0.274 0.168 0.000 0.000 0.000 3/16632 650.0 0.234 0.269 0.166 0.000 0.000 0.000 3/16632 660.0 0.230 0.265 0.163 0.000 0.000 0.000 3/16632 670.0 0.227 0.261 0.161 0.000 0.000 0.000 3/16632 680.0 0.223 0.258 0.158 0.000 0.000 0.000 3/16632 690.0 0.220 0.254 0.156 0.000 0.000 0.000 3/16632 700.0 0.217 0.250 0.154 0.000 0.000 0.000 3/16632 710.0 0.214 0.247 0.152 0.000 0.000 0.000 3/16632 720.0 0.211 0.243 0.150 0.000 0.000 0.000 3/16632 730.0 0.208 0.240 0.147 0.000 0.000 0.000 3/16632 740.0 0.205 0.237 0.145 0.000 0.000 0.000 3/16632 750.0 0.202 0.234 0.144 0.000 0.000 0.000 3/16632 760.0 0.200 0.231 0.142 0.000 0.000 0.000 3/16632 770.0 0.197 0.228 0.140 0.000 0.000 0.000 3/16632 780.0 0.195 0.225 0.138 0.000 0.000 0.000 3/16632 790.0 0.192 0.222 0.136 0.000 0.000 0.000 3/16632 800.0 0.190 0.219 0.135 0.000 0.000 0.000 3/16632 810.0 0.187 0.216 0.133 0.000 0.000 0.000 3/16632 820.0 0.185 0.214 0.131 0.000 0.000 0.000 3/16632 830.0 0.183 0.211 0.130 0.000 0.000 0.000 3/16632 840.0 0.181 0.209 0.128 0.000 0.000 0.000 3/16632 850.0 0.179 0.206 0.127 0.000 0.000 0.000 3/16632 860.0 0.177 0.204 0.125 0.000 0.000 0.000 3/16632 870.0 0.175 0.201 0.124 0.000 0.000 0.000 3/16632 880.0 0.173 0.199 0.122 0.000 0.000 0.000 3/16632 890.0 0.171 0.197 0.121 0.000 0.000 0.000 3/16632 900.0 0.169 0.195 0.120 0.000 0.000 0.000 3/16632 910.0 0.167 0.193 0.118 0.000 0.000 0.000 3/16632 920.0 0.165 0.190 0.117 0.000 0.000 0.000 3/16632 930.0 0.163 0.188 0.116 0.000 0.000 0.000 3/16632 940.0 0.162 0.186 0.115 0.000 0.000 0.000 3/16632 950.0 0.160 0.184 0.113 0.000 0.000 0.000 3/16632 960.0 0.158 0.183 0.112 0.000 0.000 0.000 3/16632 970.0 0.157 0.181 0.111 0.000 0.000 0.000 3/16632 980.0 0.155 0.179 0.110 0.000 0.000 0.000 3/16632 990.0 0.153 0.177 0.109 0.000 0.000 0.000 3/16632 1000.0 0.152 0.175 0.108 0.000 0.000 0.000 3/16632 Thermal conductivity related properties were written into "kappa-m7116.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:48:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|