----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:36:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.609564990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.016862800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.050131850000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 2 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 *3 Na 0.06331840847562 0.22592596566836 0.50000000000000 22.990 4 Na 0.56331840847562 0.27407403433164 0.00000000000000 22.990 5 Na 0.93668159152438 0.77407403433164 0.50000000000000 22.990 6 Na 0.43668159152438 0.72592596566836 0.00000000000000 22.990 *7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 *9 O 0.72276050698129 0.34380835273346 0.50000000000000 15.999 10 O 0.27723949301871 0.65619164726654 0.50000000000000 15.999 11 O 0.77723949301871 0.84380835273346 0.00000000000000 15.999 12 O 0.22276050698129 0.15619164726654 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.609564990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.016862800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.050131850000000 Atomic positions (fractional): *1 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 > 1 2 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 > 2 *3 Na 0.06331840847562 0.22592596566836 0.50000000000000 22.990 > 3 4 Na 0.56331840847562 0.27407403433164 0.00000000000000 22.990 > 4 5 Na 0.93668159152438 0.77407403433164 0.50000000000000 22.990 > 5 6 Na 0.43668159152438 0.72592596566836 0.00000000000000 22.990 > 6 *7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 7 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 > 8 *9 O 0.72276050698129 0.34380835273346 0.50000000000000 15.999 > 9 10 O 0.27723949301871 0.65619164726654 0.50000000000000 15.999 > 10 11 O 0.77723949301871 0.84380835273346 0.00000000000000 15.999 > 11 12 O 0.22276050698129 0.15619164726654 0.00000000000000 15.999 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.219129980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.033725600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.150395549999999 Atomic positions (fractional): *1 Rb 0.25000000000000 0.00000000000000 0.16666666666667 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.16666666666667 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.16666666666667 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.16666666666667 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.25000000000000 0.00000000000000 0.83333333333333 85.468 > 1 10 Rb 0.75000000000000 0.00000000000000 0.83333333333333 85.468 > 1 11 Rb 0.25000000000000 0.50000000000000 0.83333333333333 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.83333333333333 85.468 > 1 13 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 2 14 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 2 15 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 2 16 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 2 17 Rb 0.00000000000000 0.25000000000000 0.33333333333333 85.468 > 2 18 Rb 0.50000000000000 0.25000000000000 0.33333333333333 85.468 > 2 19 Rb 0.00000000000000 0.75000000000000 0.33333333333333 85.468 > 2 20 Rb 0.50000000000000 0.75000000000000 0.33333333333333 85.468 > 2 21 Rb 0.00000000000000 0.25000000000000 0.66666666666667 85.468 > 2 22 Rb 0.50000000000000 0.25000000000000 0.66666666666667 85.468 > 2 23 Rb 0.00000000000000 0.75000000000000 0.66666666666667 85.468 > 2 24 Rb 0.50000000000000 0.75000000000000 0.66666666666667 85.468 > 2 *25 Na 0.03165920423781 0.11296298283418 0.16666666666667 22.990 > 3 26 Na 0.53165920423781 0.11296298283418 0.16666666666667 22.990 > 3 27 Na 0.03165920423781 0.61296298283418 0.16666666666667 22.990 > 3 28 Na 0.53165920423781 0.61296298283418 0.16666666666667 22.990 > 3 29 Na 0.03165920423781 0.11296298283418 0.50000000000000 22.990 > 3 30 Na 0.53165920423781 0.11296298283418 0.50000000000000 22.990 > 3 31 Na 0.03165920423781 0.61296298283418 0.50000000000000 22.990 > 3 32 Na 0.53165920423781 0.61296298283418 0.50000000000000 22.990 > 3 33 Na 0.03165920423781 0.11296298283418 0.83333333333333 22.990 > 3 34 Na 0.53165920423781 0.11296298283418 0.83333333333333 22.990 > 3 35 Na 0.03165920423781 0.61296298283418 0.83333333333333 22.990 > 3 36 Na 0.53165920423781 0.61296298283418 0.83333333333333 22.990 > 3 37 Na 0.28165920423781 0.13703701716582 0.00000000000000 22.990 > 4 38 Na 0.78165920423781 0.13703701716582 0.00000000000000 22.990 > 4 39 Na 0.28165920423781 0.63703701716582 0.00000000000000 22.990 > 4 40 Na 0.78165920423781 0.63703701716582 0.00000000000000 22.990 > 4 41 Na 0.28165920423781 0.13703701716582 0.33333333333333 22.990 > 4 42 Na 0.78165920423781 0.13703701716582 0.33333333333333 22.990 > 4 43 Na 0.28165920423781 0.63703701716582 0.33333333333333 22.990 > 4 44 Na 0.78165920423781 0.63703701716582 0.33333333333333 22.990 > 4 45 Na 0.28165920423781 0.13703701716582 0.66666666666667 22.990 > 4 46 Na 0.78165920423781 0.13703701716582 0.66666666666667 22.990 > 4 47 Na 0.28165920423781 0.63703701716582 0.66666666666667 22.990 > 4 48 Na 0.78165920423781 0.63703701716582 0.66666666666667 22.990 > 4 49 Na 0.46834079576219 0.38703701716582 0.16666666666667 22.990 > 5 50 Na 0.96834079576219 0.38703701716582 0.16666666666667 22.990 > 5 51 Na 0.46834079576219 0.88703701716582 0.16666666666667 22.990 > 5 52 Na 0.96834079576219 0.88703701716582 0.16666666666667 22.990 > 5 53 Na 0.46834079576219 0.38703701716582 0.50000000000000 22.990 > 5 54 Na 0.96834079576219 0.38703701716582 0.50000000000000 22.990 > 5 55 Na 0.46834079576219 0.88703701716582 0.50000000000000 22.990 > 5 56 Na 0.96834079576219 0.88703701716582 0.50000000000000 22.990 > 5 57 Na 0.46834079576219 0.38703701716582 0.83333333333333 22.990 > 5 58 Na 0.96834079576219 0.38703701716582 0.83333333333333 22.990 > 5 59 Na 0.46834079576219 0.88703701716582 0.83333333333333 22.990 > 5 60 Na 0.96834079576219 0.88703701716582 0.83333333333333 22.990 > 5 61 Na 0.21834079576219 0.36296298283418 0.00000000000000 22.990 > 6 62 Na 0.71834079576219 0.36296298283418 0.00000000000000 22.990 > 6 63 Na 0.21834079576219 0.86296298283418 0.00000000000000 22.990 > 6 64 Na 0.71834079576219 0.86296298283418 0.00000000000000 22.990 > 6 65 Na 0.21834079576219 0.36296298283418 0.33333333333333 22.990 > 6 66 Na 0.71834079576219 0.36296298283418 0.33333333333333 22.990 > 6 67 Na 0.21834079576219 0.86296298283418 0.33333333333333 22.990 > 6 68 Na 0.71834079576219 0.86296298283418 0.33333333333333 22.990 > 6 69 Na 0.21834079576219 0.36296298283418 0.66666666666667 22.990 > 6 70 Na 0.71834079576219 0.36296298283418 0.66666666666667 22.990 > 6 71 Na 0.21834079576219 0.86296298283418 0.66666666666667 22.990 > 6 72 Na 0.71834079576219 0.86296298283418 0.66666666666667 22.990 > 6 *73 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 7 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 7 75 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 7 76 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 7 77 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 7 78 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 7 79 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 7 80 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 7 81 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 7 82 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 7 83 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 7 84 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 7 85 Au 0.25000000000000 0.25000000000000 0.16666666666667 196.967 > 8 86 Au 0.75000000000000 0.25000000000000 0.16666666666667 196.967 > 8 87 Au 0.25000000000000 0.75000000000000 0.16666666666667 196.967 > 8 88 Au 0.75000000000000 0.75000000000000 0.16666666666667 196.967 > 8 89 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 8 90 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 8 91 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 8 92 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 8 93 Au 0.25000000000000 0.25000000000000 0.83333333333333 196.967 > 8 94 Au 0.75000000000000 0.25000000000000 0.83333333333333 196.967 > 8 95 Au 0.25000000000000 0.75000000000000 0.83333333333333 196.967 > 8 96 Au 0.75000000000000 0.75000000000000 0.83333333333333 196.967 > 8 *97 O 0.36138025349065 0.17190417636673 0.16666666666667 15.999 > 9 98 O 0.86138025349065 0.17190417636673 0.16666666666667 15.999 > 9 99 O 0.36138025349065 0.67190417636673 0.16666666666667 15.999 > 9 100 O 0.86138025349065 0.67190417636673 0.16666666666667 15.999 > 9 101 O 0.36138025349065 0.17190417636673 0.50000000000000 15.999 > 9 102 O 0.86138025349065 0.17190417636673 0.50000000000000 15.999 > 9 103 O 0.36138025349065 0.67190417636673 0.50000000000000 15.999 > 9 104 O 0.86138025349065 0.67190417636673 0.50000000000000 15.999 > 9 105 O 0.36138025349065 0.17190417636673 0.83333333333333 15.999 > 9 106 O 0.86138025349065 0.17190417636673 0.83333333333333 15.999 > 9 107 O 0.36138025349065 0.67190417636673 0.83333333333333 15.999 > 9 108 O 0.86138025349065 0.67190417636673 0.83333333333333 15.999 > 9 109 O 0.13861974650935 0.32809582363327 0.16666666666667 15.999 > 10 110 O 0.63861974650935 0.32809582363327 0.16666666666667 15.999 > 10 111 O 0.13861974650935 0.82809582363327 0.16666666666667 15.999 > 10 112 O 0.63861974650935 0.82809582363327 0.16666666666667 15.999 > 10 113 O 0.13861974650935 0.32809582363327 0.50000000000000 15.999 > 10 114 O 0.63861974650935 0.32809582363327 0.50000000000000 15.999 > 10 115 O 0.13861974650935 0.82809582363327 0.50000000000000 15.999 > 10 116 O 0.63861974650935 0.82809582363327 0.50000000000000 15.999 > 10 117 O 0.13861974650935 0.32809582363327 0.83333333333333 15.999 > 10 118 O 0.63861974650935 0.32809582363327 0.83333333333333 15.999 > 10 119 O 0.13861974650935 0.82809582363327 0.83333333333333 15.999 > 10 120 O 0.63861974650935 0.82809582363327 0.83333333333333 15.999 > 10 121 O 0.38861974650935 0.42190417636673 0.00000000000000 15.999 > 11 122 O 0.88861974650935 0.42190417636673 0.00000000000000 15.999 > 11 123 O 0.38861974650935 0.92190417636673 0.00000000000000 15.999 > 11 124 O 0.88861974650935 0.92190417636673 0.00000000000000 15.999 > 11 125 O 0.38861974650935 0.42190417636673 0.33333333333333 15.999 > 11 126 O 0.88861974650935 0.42190417636673 0.33333333333333 15.999 > 11 127 O 0.38861974650935 0.92190417636673 0.33333333333333 15.999 > 11 128 O 0.88861974650935 0.92190417636673 0.33333333333333 15.999 > 11 129 O 0.38861974650935 0.42190417636673 0.66666666666667 15.999 > 11 130 O 0.88861974650935 0.42190417636673 0.66666666666667 15.999 > 11 131 O 0.38861974650935 0.92190417636673 0.66666666666667 15.999 > 11 132 O 0.88861974650935 0.92190417636673 0.66666666666667 15.999 > 11 133 O 0.11138025349065 0.07809582363327 0.00000000000000 15.999 > 12 134 O 0.61138025349065 0.07809582363327 0.00000000000000 15.999 > 12 135 O 0.11138025349065 0.57809582363327 0.00000000000000 15.999 > 12 136 O 0.61138025349065 0.57809582363327 0.00000000000000 15.999 > 12 137 O 0.11138025349065 0.07809582363327 0.33333333333333 15.999 > 12 138 O 0.61138025349065 0.07809582363327 0.33333333333333 15.999 > 12 139 O 0.11138025349065 0.57809582363327 0.33333333333333 15.999 > 12 140 O 0.61138025349065 0.57809582363327 0.33333333333333 15.999 > 12 141 O 0.11138025349065 0.07809582363327 0.66666666666667 15.999 > 12 142 O 0.61138025349065 0.07809582363327 0.66666666666667 15.999 > 12 143 O 0.11138025349065 0.57809582363327 0.66666666666667 15.999 > 12 144 O 0.61138025349065 0.57809582363327 0.66666666666667 15.999 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6086935 0.0000000 0.0000000 0.0000000 3.7847322 0.0000000 0.0000000 0.0000000 3.4357569 -------------------------- Born effective charges -------------------------- 1 Rb 1.4361048 -0.3284917 0.0000000 0.0114763 0.9628210 0.0000000 0.0000000 0.0000000 1.2538546 2 Rb 1.4361048 0.3284917 0.0000000 -0.0114763 0.9628210 0.0000000 0.0000000 0.0000000 1.2538546 3 Na 0.9736397 -0.0156855 0.0000000 -0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 4 Na 0.9736397 0.0156855 0.0000000 0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 5 Na 0.9736397 -0.0156855 0.0000000 -0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 6 Na 0.9736397 0.0156855 0.0000000 0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 7 Au 0.1929889 1.5942206 0.0000000 1.6527614 0.9115008 0.0000000 0.0000000 0.0000000 -1.1166984 8 Au 0.1929889 -1.5942206 0.0000000 -1.6527614 0.9115008 0.0000000 0.0000000 0.0000000 -1.1166984 9 O -1.7881866 0.6653377 0.0000000 0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 10 O -1.7881866 0.6653377 0.0000000 0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 11 O -1.7881866 -0.6653377 0.0000000 -0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 12 O -1.7881866 -0.6653377 0.0000000 -0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 ---------------------------------------------------------------------------- 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: 1092 Number of blocks in projector: 1092 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: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 140 Use standard eigh solver. Tree of FC basis block matrices: - (1092, 1072), data: False |-- (140, 140), data: True |-- (140, 140), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (296, 288), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 2.114 Solver_block: 200 / 240 - Time: 2.013 Solver_block: 240 / 240 - Time: 0.840 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.076 --------------------------------- 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: 1092 Number of blocks in projector: 1092 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: 296 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 140 Use standard eigh solver. Tree of FC basis block matrices: - (1092, 1072), data: False |-- (140, 140), data: True |-- (140, 140), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (172, 168), data: True |-- (296, 288), 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 11:36:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:36:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.609564990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.016862800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.050131850000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 2 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 3 Na 0.06331840847562 0.22592596566836 0.50000000000000 22.990 4 Na 0.56331840847562 0.27407403433164 0.00000000000000 22.990 5 Na 0.93668159152438 0.77407403433164 0.50000000000000 22.990 6 Na 0.43668159152438 0.72592596566836 0.00000000000000 22.990 7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 9 O 0.72276050698129 0.34380835273346 0.50000000000000 15.999 10 O 0.27723949301871 0.65619164726654 0.50000000000000 15.999 11 O 0.77723949301871 0.84380835273346 0.00000000000000 15.999 12 O 0.22276050698129 0.15619164726654 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.219129980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.033725600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.150395549999999 Atomic positions (fractional): 1 Rb 0.25000000000000 0.00000000000000 0.16666666666667 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.16666666666667 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.16666666666667 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.16666666666667 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.25000000000000 0.00000000000000 0.83333333333333 85.468 > 1 10 Rb 0.75000000000000 0.00000000000000 0.83333333333333 85.468 > 1 11 Rb 0.25000000000000 0.50000000000000 0.83333333333333 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.83333333333333 85.468 > 1 13 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 13 14 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 13 15 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 13 16 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 13 17 Rb 0.00000000000000 0.25000000000000 0.33333333333333 85.468 > 13 18 Rb 0.50000000000000 0.25000000000000 0.33333333333333 85.468 > 13 19 Rb 0.00000000000000 0.75000000000000 0.33333333333333 85.468 > 13 20 Rb 0.50000000000000 0.75000000000000 0.33333333333333 85.468 > 13 21 Rb 0.00000000000000 0.25000000000000 0.66666666666667 85.468 > 13 22 Rb 0.50000000000000 0.25000000000000 0.66666666666667 85.468 > 13 23 Rb 0.00000000000000 0.75000000000000 0.66666666666667 85.468 > 13 24 Rb 0.50000000000000 0.75000000000000 0.66666666666667 85.468 > 13 25 Na 0.03165920423781 0.11296298283418 0.16666666666667 22.990 > 25 26 Na 0.53165920423781 0.11296298283418 0.16666666666667 22.990 > 25 27 Na 0.03165920423781 0.61296298283418 0.16666666666667 22.990 > 25 28 Na 0.53165920423781 0.61296298283418 0.16666666666667 22.990 > 25 29 Na 0.03165920423781 0.11296298283418 0.50000000000000 22.990 > 25 30 Na 0.53165920423781 0.11296298283418 0.50000000000000 22.990 > 25 31 Na 0.03165920423781 0.61296298283418 0.50000000000000 22.990 > 25 32 Na 0.53165920423781 0.61296298283418 0.50000000000000 22.990 > 25 33 Na 0.03165920423781 0.11296298283418 0.83333333333333 22.990 > 25 34 Na 0.53165920423781 0.11296298283418 0.83333333333333 22.990 > 25 35 Na 0.03165920423781 0.61296298283418 0.83333333333333 22.990 > 25 36 Na 0.53165920423781 0.61296298283418 0.83333333333333 22.990 > 25 37 Na 0.28165920423781 0.13703701716582 0.00000000000000 22.990 > 37 38 Na 0.78165920423781 0.13703701716582 0.00000000000000 22.990 > 37 39 Na 0.28165920423781 0.63703701716582 0.00000000000000 22.990 > 37 40 Na 0.78165920423781 0.63703701716582 0.00000000000000 22.990 > 37 41 Na 0.28165920423781 0.13703701716582 0.33333333333333 22.990 > 37 42 Na 0.78165920423781 0.13703701716582 0.33333333333333 22.990 > 37 43 Na 0.28165920423781 0.63703701716582 0.33333333333333 22.990 > 37 44 Na 0.78165920423781 0.63703701716582 0.33333333333333 22.990 > 37 45 Na 0.28165920423781 0.13703701716582 0.66666666666667 22.990 > 37 46 Na 0.78165920423781 0.13703701716582 0.66666666666667 22.990 > 37 47 Na 0.28165920423781 0.63703701716582 0.66666666666667 22.990 > 37 48 Na 0.78165920423781 0.63703701716582 0.66666666666667 22.990 > 37 49 Na 0.46834079576219 0.38703701716582 0.16666666666667 22.990 > 49 50 Na 0.96834079576219 0.38703701716582 0.16666666666667 22.990 > 49 51 Na 0.46834079576219 0.88703701716582 0.16666666666667 22.990 > 49 52 Na 0.96834079576219 0.88703701716582 0.16666666666667 22.990 > 49 53 Na 0.46834079576219 0.38703701716582 0.50000000000000 22.990 > 49 54 Na 0.96834079576219 0.38703701716582 0.50000000000000 22.990 > 49 55 Na 0.46834079576219 0.88703701716582 0.50000000000000 22.990 > 49 56 Na 0.96834079576219 0.88703701716582 0.50000000000000 22.990 > 49 57 Na 0.46834079576219 0.38703701716582 0.83333333333333 22.990 > 49 58 Na 0.96834079576219 0.38703701716582 0.83333333333333 22.990 > 49 59 Na 0.46834079576219 0.88703701716582 0.83333333333333 22.990 > 49 60 Na 0.96834079576219 0.88703701716582 0.83333333333333 22.990 > 49 61 Na 0.21834079576219 0.36296298283418 0.00000000000000 22.990 > 61 62 Na 0.71834079576219 0.36296298283418 0.00000000000000 22.990 > 61 63 Na 0.21834079576219 0.86296298283418 0.00000000000000 22.990 > 61 64 Na 0.71834079576219 0.86296298283418 0.00000000000000 22.990 > 61 65 Na 0.21834079576219 0.36296298283418 0.33333333333333 22.990 > 61 66 Na 0.71834079576219 0.36296298283418 0.33333333333333 22.990 > 61 67 Na 0.21834079576219 0.86296298283418 0.33333333333333 22.990 > 61 68 Na 0.71834079576219 0.86296298283418 0.33333333333333 22.990 > 61 69 Na 0.21834079576219 0.36296298283418 0.66666666666667 22.990 > 61 70 Na 0.71834079576219 0.36296298283418 0.66666666666667 22.990 > 61 71 Na 0.21834079576219 0.86296298283418 0.66666666666667 22.990 > 61 72 Na 0.71834079576219 0.86296298283418 0.66666666666667 22.990 > 61 73 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 73 78 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 73 79 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 73 80 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 73 81 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 73 82 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 73 83 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 73 84 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 73 85 Au 0.25000000000000 0.25000000000000 0.16666666666667 196.967 > 85 86 Au 0.75000000000000 0.25000000000000 0.16666666666667 196.967 > 85 87 Au 0.25000000000000 0.75000000000000 0.16666666666667 196.967 > 85 88 Au 0.75000000000000 0.75000000000000 0.16666666666667 196.967 > 85 89 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 85 90 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 85 91 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 85 92 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 85 93 Au 0.25000000000000 0.25000000000000 0.83333333333333 196.967 > 85 94 Au 0.75000000000000 0.25000000000000 0.83333333333333 196.967 > 85 95 Au 0.25000000000000 0.75000000000000 0.83333333333333 196.967 > 85 96 Au 0.75000000000000 0.75000000000000 0.83333333333333 196.967 > 85 97 O 0.36138025349065 0.17190417636673 0.16666666666667 15.999 > 97 98 O 0.86138025349065 0.17190417636673 0.16666666666667 15.999 > 97 99 O 0.36138025349065 0.67190417636673 0.16666666666667 15.999 > 97 100 O 0.86138025349065 0.67190417636673 0.16666666666667 15.999 > 97 101 O 0.36138025349065 0.17190417636673 0.50000000000000 15.999 > 97 102 O 0.86138025349065 0.17190417636673 0.50000000000000 15.999 > 97 103 O 0.36138025349065 0.67190417636673 0.50000000000000 15.999 > 97 104 O 0.86138025349065 0.67190417636673 0.50000000000000 15.999 > 97 105 O 0.36138025349065 0.17190417636673 0.83333333333333 15.999 > 97 106 O 0.86138025349065 0.17190417636673 0.83333333333333 15.999 > 97 107 O 0.36138025349065 0.67190417636673 0.83333333333333 15.999 > 97 108 O 0.86138025349065 0.67190417636673 0.83333333333333 15.999 > 97 109 O 0.13861974650935 0.32809582363327 0.16666666666667 15.999 > 109 110 O 0.63861974650935 0.32809582363327 0.16666666666667 15.999 > 109 111 O 0.13861974650935 0.82809582363327 0.16666666666667 15.999 > 109 112 O 0.63861974650935 0.82809582363327 0.16666666666667 15.999 > 109 113 O 0.13861974650935 0.32809582363327 0.50000000000000 15.999 > 109 114 O 0.63861974650935 0.32809582363327 0.50000000000000 15.999 > 109 115 O 0.13861974650935 0.82809582363327 0.50000000000000 15.999 > 109 116 O 0.63861974650935 0.82809582363327 0.50000000000000 15.999 > 109 117 O 0.13861974650935 0.32809582363327 0.83333333333333 15.999 > 109 118 O 0.63861974650935 0.32809582363327 0.83333333333333 15.999 > 109 119 O 0.13861974650935 0.82809582363327 0.83333333333333 15.999 > 109 120 O 0.63861974650935 0.82809582363327 0.83333333333333 15.999 > 109 121 O 0.38861974650935 0.42190417636673 0.00000000000000 15.999 > 121 122 O 0.88861974650935 0.42190417636673 0.00000000000000 15.999 > 121 123 O 0.38861974650935 0.92190417636673 0.00000000000000 15.999 > 121 124 O 0.88861974650935 0.92190417636673 0.00000000000000 15.999 > 121 125 O 0.38861974650935 0.42190417636673 0.33333333333333 15.999 > 121 126 O 0.88861974650935 0.42190417636673 0.33333333333333 15.999 > 121 127 O 0.38861974650935 0.92190417636673 0.33333333333333 15.999 > 121 128 O 0.88861974650935 0.92190417636673 0.33333333333333 15.999 > 121 129 O 0.38861974650935 0.42190417636673 0.66666666666667 15.999 > 121 130 O 0.88861974650935 0.42190417636673 0.66666666666667 15.999 > 121 131 O 0.38861974650935 0.92190417636673 0.66666666666667 15.999 > 121 132 O 0.88861974650935 0.92190417636673 0.66666666666667 15.999 > 121 133 O 0.11138025349065 0.07809582363327 0.00000000000000 15.999 > 133 134 O 0.61138025349065 0.07809582363327 0.00000000000000 15.999 > 133 135 O 0.11138025349065 0.57809582363327 0.00000000000000 15.999 > 133 136 O 0.61138025349065 0.57809582363327 0.00000000000000 15.999 > 133 137 O 0.11138025349065 0.07809582363327 0.33333333333333 15.999 > 133 138 O 0.61138025349065 0.07809582363327 0.33333333333333 15.999 > 133 139 O 0.11138025349065 0.57809582363327 0.33333333333333 15.999 > 133 140 O 0.61138025349065 0.57809582363327 0.33333333333333 15.999 > 133 141 O 0.11138025349065 0.07809582363327 0.66666666666667 15.999 > 133 142 O 0.61138025349065 0.07809582363327 0.66666666666667 15.999 > 133 143 O 0.11138025349065 0.57809582363327 0.66666666666667 15.999 > 133 144 O 0.61138025349065 0.57809582363327 0.66666666666667 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6086935 0.0000000 0.0000000 0.0000000 3.7847322 0.0000000 0.0000000 0.0000000 3.4357569 -------------------------- Born effective charges -------------------------- 1 Rb 1.4361048 -0.3284917 0.0000000 0.0114763 0.9628210 0.0000000 0.0000000 0.0000000 1.2538546 2 Rb 1.4361048 0.3284917 0.0000000 -0.0114763 0.9628210 0.0000000 0.0000000 0.0000000 1.2538546 3 Na 0.9736397 -0.0156855 0.0000000 -0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 4 Na 0.9736397 0.0156855 0.0000000 0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 5 Na 0.9736397 -0.0156855 0.0000000 -0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 6 Na 0.9736397 0.0156855 0.0000000 0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 7 Au 0.1929889 1.5942206 0.0000000 1.6527614 0.9115008 0.0000000 0.0000000 0.0000000 -1.1166984 8 Au 0.1929889 -1.5942206 0.0000000 -1.6527614 0.9115008 0.0000000 0.0000000 0.0000000 -1.1166984 9 O -1.7881866 0.6653377 0.0000000 0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 10 O -1.7881866 0.6653377 0.0000000 0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 11 O -1.7881866 -0.6653377 0.0000000 -0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 12 O -1.7881866 -0.6653377 0.0000000 -0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 ---------------------------------------------------------------------------- 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[ 25, 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[ 73, 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 (yx) -0.00000000 (yx) 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 11:36:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:36:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 3] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnnm (58) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.609564990000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.016862800000000 0.000000000000000 c 0.000000000000000 0.000000000000000 4.050131850000000 Atomic positions (fractional): 1 Rb 0.50000000000000 0.00000000000000 0.50000000000000 85.468 2 Rb 0.00000000000000 0.50000000000000 0.00000000000000 85.468 3 Na 0.06331840847562 0.22592596566836 0.50000000000000 22.990 4 Na 0.56331840847562 0.27407403433164 0.00000000000000 22.990 5 Na 0.93668159152438 0.77407403433164 0.50000000000000 22.990 6 Na 0.43668159152438 0.72592596566836 0.00000000000000 22.990 7 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 8 Au 0.50000000000000 0.50000000000000 0.50000000000000 196.967 9 O 0.72276050698129 0.34380835273346 0.50000000000000 15.999 10 O 0.27723949301871 0.65619164726654 0.50000000000000 15.999 11 O 0.77723949301871 0.84380835273346 0.00000000000000 15.999 12 O 0.22276050698129 0.15619164726654 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.219129980000000 0.000000000000000 0.000000000000000 b 0.000000000000000 20.033725600000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.150395549999999 Atomic positions (fractional): 1 Rb 0.25000000000000 0.00000000000000 0.16666666666667 85.468 > 1 2 Rb 0.75000000000000 0.00000000000000 0.16666666666667 85.468 > 1 3 Rb 0.25000000000000 0.50000000000000 0.16666666666667 85.468 > 1 4 Rb 0.75000000000000 0.50000000000000 0.16666666666667 85.468 > 1 5 Rb 0.25000000000000 0.00000000000000 0.50000000000000 85.468 > 1 6 Rb 0.75000000000000 0.00000000000000 0.50000000000000 85.468 > 1 7 Rb 0.25000000000000 0.50000000000000 0.50000000000000 85.468 > 1 8 Rb 0.75000000000000 0.50000000000000 0.50000000000000 85.468 > 1 9 Rb 0.25000000000000 0.00000000000000 0.83333333333333 85.468 > 1 10 Rb 0.75000000000000 0.00000000000000 0.83333333333333 85.468 > 1 11 Rb 0.25000000000000 0.50000000000000 0.83333333333333 85.468 > 1 12 Rb 0.75000000000000 0.50000000000000 0.83333333333333 85.468 > 1 13 Rb 0.00000000000000 0.25000000000000 0.00000000000000 85.468 > 13 14 Rb 0.50000000000000 0.25000000000000 0.00000000000000 85.468 > 13 15 Rb 0.00000000000000 0.75000000000000 0.00000000000000 85.468 > 13 16 Rb 0.50000000000000 0.75000000000000 0.00000000000000 85.468 > 13 17 Rb 0.00000000000000 0.25000000000000 0.33333333333333 85.468 > 13 18 Rb 0.50000000000000 0.25000000000000 0.33333333333333 85.468 > 13 19 Rb 0.00000000000000 0.75000000000000 0.33333333333333 85.468 > 13 20 Rb 0.50000000000000 0.75000000000000 0.33333333333333 85.468 > 13 21 Rb 0.00000000000000 0.25000000000000 0.66666666666667 85.468 > 13 22 Rb 0.50000000000000 0.25000000000000 0.66666666666667 85.468 > 13 23 Rb 0.00000000000000 0.75000000000000 0.66666666666667 85.468 > 13 24 Rb 0.50000000000000 0.75000000000000 0.66666666666667 85.468 > 13 25 Na 0.03165920423781 0.11296298283418 0.16666666666667 22.990 > 25 26 Na 0.53165920423781 0.11296298283418 0.16666666666667 22.990 > 25 27 Na 0.03165920423781 0.61296298283418 0.16666666666667 22.990 > 25 28 Na 0.53165920423781 0.61296298283418 0.16666666666667 22.990 > 25 29 Na 0.03165920423781 0.11296298283418 0.50000000000000 22.990 > 25 30 Na 0.53165920423781 0.11296298283418 0.50000000000000 22.990 > 25 31 Na 0.03165920423781 0.61296298283418 0.50000000000000 22.990 > 25 32 Na 0.53165920423781 0.61296298283418 0.50000000000000 22.990 > 25 33 Na 0.03165920423781 0.11296298283418 0.83333333333333 22.990 > 25 34 Na 0.53165920423781 0.11296298283418 0.83333333333333 22.990 > 25 35 Na 0.03165920423781 0.61296298283418 0.83333333333333 22.990 > 25 36 Na 0.53165920423781 0.61296298283418 0.83333333333333 22.990 > 25 37 Na 0.28165920423781 0.13703701716582 0.00000000000000 22.990 > 37 38 Na 0.78165920423781 0.13703701716582 0.00000000000000 22.990 > 37 39 Na 0.28165920423781 0.63703701716582 0.00000000000000 22.990 > 37 40 Na 0.78165920423781 0.63703701716582 0.00000000000000 22.990 > 37 41 Na 0.28165920423781 0.13703701716582 0.33333333333333 22.990 > 37 42 Na 0.78165920423781 0.13703701716582 0.33333333333333 22.990 > 37 43 Na 0.28165920423781 0.63703701716582 0.33333333333333 22.990 > 37 44 Na 0.78165920423781 0.63703701716582 0.33333333333333 22.990 > 37 45 Na 0.28165920423781 0.13703701716582 0.66666666666667 22.990 > 37 46 Na 0.78165920423781 0.13703701716582 0.66666666666667 22.990 > 37 47 Na 0.28165920423781 0.63703701716582 0.66666666666667 22.990 > 37 48 Na 0.78165920423781 0.63703701716582 0.66666666666667 22.990 > 37 49 Na 0.46834079576219 0.38703701716582 0.16666666666667 22.990 > 49 50 Na 0.96834079576219 0.38703701716582 0.16666666666667 22.990 > 49 51 Na 0.46834079576219 0.88703701716582 0.16666666666667 22.990 > 49 52 Na 0.96834079576219 0.88703701716582 0.16666666666667 22.990 > 49 53 Na 0.46834079576219 0.38703701716582 0.50000000000000 22.990 > 49 54 Na 0.96834079576219 0.38703701716582 0.50000000000000 22.990 > 49 55 Na 0.46834079576219 0.88703701716582 0.50000000000000 22.990 > 49 56 Na 0.96834079576219 0.88703701716582 0.50000000000000 22.990 > 49 57 Na 0.46834079576219 0.38703701716582 0.83333333333333 22.990 > 49 58 Na 0.96834079576219 0.38703701716582 0.83333333333333 22.990 > 49 59 Na 0.46834079576219 0.88703701716582 0.83333333333333 22.990 > 49 60 Na 0.96834079576219 0.88703701716582 0.83333333333333 22.990 > 49 61 Na 0.21834079576219 0.36296298283418 0.00000000000000 22.990 > 61 62 Na 0.71834079576219 0.36296298283418 0.00000000000000 22.990 > 61 63 Na 0.21834079576219 0.86296298283418 0.00000000000000 22.990 > 61 64 Na 0.71834079576219 0.86296298283418 0.00000000000000 22.990 > 61 65 Na 0.21834079576219 0.36296298283418 0.33333333333333 22.990 > 61 66 Na 0.71834079576219 0.36296298283418 0.33333333333333 22.990 > 61 67 Na 0.21834079576219 0.86296298283418 0.33333333333333 22.990 > 61 68 Na 0.71834079576219 0.86296298283418 0.33333333333333 22.990 > 61 69 Na 0.21834079576219 0.36296298283418 0.66666666666667 22.990 > 61 70 Na 0.71834079576219 0.36296298283418 0.66666666666667 22.990 > 61 71 Na 0.21834079576219 0.86296298283418 0.66666666666667 22.990 > 61 72 Na 0.71834079576219 0.86296298283418 0.66666666666667 22.990 > 61 73 Au 0.00000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.50000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.00000000000000 0.33333333333333 196.967 > 73 78 Au 0.50000000000000 0.00000000000000 0.33333333333333 196.967 > 73 79 Au 0.00000000000000 0.50000000000000 0.33333333333333 196.967 > 73 80 Au 0.50000000000000 0.50000000000000 0.33333333333333 196.967 > 73 81 Au 0.00000000000000 0.00000000000000 0.66666666666667 196.967 > 73 82 Au 0.50000000000000 0.00000000000000 0.66666666666667 196.967 > 73 83 Au 0.00000000000000 0.50000000000000 0.66666666666667 196.967 > 73 84 Au 0.50000000000000 0.50000000000000 0.66666666666667 196.967 > 73 85 Au 0.25000000000000 0.25000000000000 0.16666666666667 196.967 > 85 86 Au 0.75000000000000 0.25000000000000 0.16666666666667 196.967 > 85 87 Au 0.25000000000000 0.75000000000000 0.16666666666667 196.967 > 85 88 Au 0.75000000000000 0.75000000000000 0.16666666666667 196.967 > 85 89 Au 0.25000000000000 0.25000000000000 0.50000000000000 196.967 > 85 90 Au 0.75000000000000 0.25000000000000 0.50000000000000 196.967 > 85 91 Au 0.25000000000000 0.75000000000000 0.50000000000000 196.967 > 85 92 Au 0.75000000000000 0.75000000000000 0.50000000000000 196.967 > 85 93 Au 0.25000000000000 0.25000000000000 0.83333333333333 196.967 > 85 94 Au 0.75000000000000 0.25000000000000 0.83333333333333 196.967 > 85 95 Au 0.25000000000000 0.75000000000000 0.83333333333333 196.967 > 85 96 Au 0.75000000000000 0.75000000000000 0.83333333333333 196.967 > 85 97 O 0.36138025349065 0.17190417636673 0.16666666666667 15.999 > 97 98 O 0.86138025349065 0.17190417636673 0.16666666666667 15.999 > 97 99 O 0.36138025349065 0.67190417636673 0.16666666666667 15.999 > 97 100 O 0.86138025349065 0.67190417636673 0.16666666666667 15.999 > 97 101 O 0.36138025349065 0.17190417636673 0.50000000000000 15.999 > 97 102 O 0.86138025349065 0.17190417636673 0.50000000000000 15.999 > 97 103 O 0.36138025349065 0.67190417636673 0.50000000000000 15.999 > 97 104 O 0.86138025349065 0.67190417636673 0.50000000000000 15.999 > 97 105 O 0.36138025349065 0.17190417636673 0.83333333333333 15.999 > 97 106 O 0.86138025349065 0.17190417636673 0.83333333333333 15.999 > 97 107 O 0.36138025349065 0.67190417636673 0.83333333333333 15.999 > 97 108 O 0.86138025349065 0.67190417636673 0.83333333333333 15.999 > 97 109 O 0.13861974650935 0.32809582363327 0.16666666666667 15.999 > 109 110 O 0.63861974650935 0.32809582363327 0.16666666666667 15.999 > 109 111 O 0.13861974650935 0.82809582363327 0.16666666666667 15.999 > 109 112 O 0.63861974650935 0.82809582363327 0.16666666666667 15.999 > 109 113 O 0.13861974650935 0.32809582363327 0.50000000000000 15.999 > 109 114 O 0.63861974650935 0.32809582363327 0.50000000000000 15.999 > 109 115 O 0.13861974650935 0.82809582363327 0.50000000000000 15.999 > 109 116 O 0.63861974650935 0.82809582363327 0.50000000000000 15.999 > 109 117 O 0.13861974650935 0.32809582363327 0.83333333333333 15.999 > 109 118 O 0.63861974650935 0.32809582363327 0.83333333333333 15.999 > 109 119 O 0.13861974650935 0.82809582363327 0.83333333333333 15.999 > 109 120 O 0.63861974650935 0.82809582363327 0.83333333333333 15.999 > 109 121 O 0.38861974650935 0.42190417636673 0.00000000000000 15.999 > 121 122 O 0.88861974650935 0.42190417636673 0.00000000000000 15.999 > 121 123 O 0.38861974650935 0.92190417636673 0.00000000000000 15.999 > 121 124 O 0.88861974650935 0.92190417636673 0.00000000000000 15.999 > 121 125 O 0.38861974650935 0.42190417636673 0.33333333333333 15.999 > 121 126 O 0.88861974650935 0.42190417636673 0.33333333333333 15.999 > 121 127 O 0.38861974650935 0.92190417636673 0.33333333333333 15.999 > 121 128 O 0.88861974650935 0.92190417636673 0.33333333333333 15.999 > 121 129 O 0.38861974650935 0.42190417636673 0.66666666666667 15.999 > 121 130 O 0.88861974650935 0.42190417636673 0.66666666666667 15.999 > 121 131 O 0.38861974650935 0.92190417636673 0.66666666666667 15.999 > 121 132 O 0.88861974650935 0.92190417636673 0.66666666666667 15.999 > 121 133 O 0.11138025349065 0.07809582363327 0.00000000000000 15.999 > 133 134 O 0.61138025349065 0.07809582363327 0.00000000000000 15.999 > 133 135 O 0.11138025349065 0.57809582363327 0.00000000000000 15.999 > 133 136 O 0.61138025349065 0.57809582363327 0.00000000000000 15.999 > 133 137 O 0.11138025349065 0.07809582363327 0.33333333333333 15.999 > 133 138 O 0.61138025349065 0.07809582363327 0.33333333333333 15.999 > 133 139 O 0.11138025349065 0.57809582363327 0.33333333333333 15.999 > 133 140 O 0.61138025349065 0.57809582363327 0.33333333333333 15.999 > 133 141 O 0.11138025349065 0.07809582363327 0.66666666666667 15.999 > 133 142 O 0.61138025349065 0.07809582363327 0.66666666666667 15.999 > 133 143 O 0.11138025349065 0.57809582363327 0.66666666666667 15.999 > 133 144 O 0.61138025349065 0.57809582363327 0.66666666666667 15.999 > 133 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6086935 0.0000000 0.0000000 0.0000000 3.7847322 0.0000000 0.0000000 0.0000000 3.4357569 -------------------------- Born effective charges -------------------------- 1 Rb 1.4361048 -0.3284917 0.0000000 0.0114763 0.9628210 0.0000000 0.0000000 0.0000000 1.2538546 2 Rb 1.4361048 0.3284917 0.0000000 -0.0114763 0.9628210 0.0000000 0.0000000 0.0000000 1.2538546 3 Na 0.9736397 -0.0156855 0.0000000 -0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 4 Na 0.9736397 0.0156855 0.0000000 0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 5 Na 0.9736397 -0.0156855 0.0000000 -0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 6 Na 0.9736397 0.0156855 0.0000000 0.1269593 1.2123575 0.0000000 0.0000000 0.0000000 1.0209963 7 Au 0.1929889 1.5942206 0.0000000 1.6527614 0.9115008 0.0000000 0.0000000 0.0000000 -1.1166984 8 Au 0.1929889 -1.5942206 0.0000000 -1.6527614 0.9115008 0.0000000 0.0000000 0.0000000 -1.1166984 9 O -1.7881866 0.6653377 0.0000000 0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 10 O -1.7881866 0.6653377 0.0000000 0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 11 O -1.7881866 -0.6653377 0.0000000 -0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 12 O -1.7881866 -0.6653377 0.0000000 -0.8609239 -2.1495185 0.0000000 0.0000000 0.0000000 -1.0895744 ---------------------------------------------------------------------------- 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 ... [ 9 5 12 ] 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: 0.68, Number of G-points: 311, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/105) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 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 1.166 ( 0.000 0.000 0.000) 0.000 1.600 ( 0.000 0.000 0.000) 0.000 1.664 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 2.436 ( 0.000 0.000 0.000) 0.000 2.554 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.004 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.952 ( 0.000 0.000 0.000) 0.000 4.474 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.701 ( 0.000 0.000 0.000) 0.000 4.830 ( 0.000 0.000 0.000) 0.000 5.279 ( 0.000 0.000 0.000) 0.000 5.451 ( 0.000 0.000 0.000) 0.000 6.225 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.560 ( 0.000 0.000 0.000) 0.000 8.085 ( 0.000 0.000 0.000) 0.000 8.238 ( 0.000 0.000 0.000) 0.000 8.644 ( 0.000 0.000 0.000) 0.000 8.979 ( 0.000 0.000 0.000) 0.000 8.986 ( 0.000 0.000 0.000) 0.000 9.799 ( 0.000 0.000 0.000) 0.000 9.819 ( 0.000 0.000 0.000) 0.000 16.433 ( 0.000 0.000 0.000) 0.000 17.527 ( 0.000 0.000 0.000) 0.000 17.734 ( 0.000 0.000 0.000) 0.000 18.219 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/105) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 20.976 0.000 0.000) 20.976 0.481 ( 23.298 0.000 0.000) 23.298 0.649 ( 30.921 0.000 0.000) 30.921 1.228 ( 6.088 0.000 0.000) 6.088 1.514 ( -7.773 0.000 0.000) 7.773 1.801 ( 1.945 0.000 0.000) 1.945 1.845 ( -2.045 0.000 0.000) 2.045 2.353 ( -2.494 0.000 0.000) 2.494 2.393 ( -4.347 0.000 0.000) 4.347 2.530 ( -2.290 0.000 0.000) 2.290 2.986 ( -1.756 0.000 0.000) 1.756 3.009 ( 4.491 0.000 0.000) 4.491 3.067 ( 2.908 0.000 0.000) 2.908 3.443 ( -1.454 0.000 0.000) 1.454 4.087 ( -13.997 0.000 0.000) 13.997 4.422 ( -5.183 0.000 0.000) 5.183 4.530 ( -9.517 0.000 0.000) 9.517 4.582 ( 2.610 0.000 0.000) 2.610 4.920 ( 5.359 0.000 0.000) 5.359 4.927 ( 15.498 0.000 0.000) 15.498 5.263 ( -1.651 0.000 0.000) 1.651 5.553 ( 1.620 0.000 0.000) 1.620 6.078 ( -13.702 0.000 0.000) 13.702 7.093 ( -6.647 0.000 0.000) 6.647 7.564 ( 0.507 0.000 0.000) 0.507 8.086 ( 0.968 0.000 0.000) 0.968 8.673 ( 2.025 0.000 0.000) 2.025 8.971 ( -0.704 0.000 0.000) 0.704 8.978 ( -0.726 0.000 0.000) 0.726 9.062 ( -0.018 0.000 0.000) 0.018 9.809 ( 0.961 0.000 0.000) 0.961 9.828 ( 0.842 0.000 0.000) 0.842 16.477 ( 4.391 0.000 0.000) 4.391 17.698 ( -3.622 0.000 0.000) 3.622 18.183 ( -3.353 0.000 0.000) 3.353 18.637 ( -3.572 0.000 0.000) 3.572 ======================= Grid point 2 (3/105) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 19.899 0.000 0.000) 19.899 0.904 ( 19.004 0.000 0.000) 19.004 1.080 ( 3.915 0.000 0.000) 3.915 1.391 ( 9.763 0.000 0.000) 9.763 1.453 ( 10.711 0.000 0.000) 10.711 1.806 ( -1.128 0.000 0.000) 1.128 1.851 ( 2.693 0.000 0.000) 2.693 2.265 ( -8.460 0.000 0.000) 8.460 2.283 ( -4.358 0.000 0.000) 4.358 2.469 ( -3.725 0.000 0.000) 3.725 2.938 ( -2.984 0.000 0.000) 2.984 3.043 ( -6.485 0.000 0.000) 6.485 3.134 ( 7.971 0.000 0.000) 7.971 3.460 ( 3.819 0.000 0.000) 3.819 3.880 ( -5.665 0.000 0.000) 5.665 4.275 ( -9.415 0.000 0.000) 9.415 4.325 ( -10.914 0.000 0.000) 10.914 4.657 ( 4.760 0.000 0.000) 4.760 4.969 ( -1.889 0.000 0.000) 1.889 5.190 ( 9.832 0.000 0.000) 9.832 5.213 ( -3.366 0.000 0.000) 3.366 5.631 ( 7.047 0.000 0.000) 7.047 5.754 ( -16.665 0.000 0.000) 16.665 6.887 ( -13.390 0.000 0.000) 13.390 7.592 ( 2.712 0.000 0.000) 2.712 8.135 ( 3.164 0.000 0.000) 3.164 8.698 ( 0.463 0.000 0.000) 0.463 8.954 ( -1.002 0.000 0.000) 1.002 8.959 ( -1.063 0.000 0.000) 1.063 9.052 ( -1.195 0.000 0.000) 1.195 9.834 ( 1.430 0.000 0.000) 1.430 9.849 ( 1.206 0.000 0.000) 1.206 16.602 ( 8.025 0.000 0.000) 8.025 17.593 ( -6.851 0.000 0.000) 6.851 18.108 ( -3.544 0.000 0.000) 3.544 18.534 ( -6.676 0.000 0.000) 6.676 ======================= Grid point 3 (4/105) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( -1.325 0.000 0.000) 1.325 1.202 ( 17.884 0.000 0.000) 17.884 1.224 ( 13.294 0.000 0.000) 13.294 1.566 ( 5.265 0.000 0.000) 5.265 1.655 ( 0.314 0.000 0.000) 0.314 1.880 ( -0.977 0.000 0.000) 0.977 1.927 ( 14.544 0.000 0.000) 14.544 2.083 ( -7.957 0.000 0.000) 7.957 2.202 ( -2.697 0.000 0.000) 2.697 2.386 ( -4.592 0.000 0.000) 4.592 2.869 ( -8.781 0.000 0.000) 8.781 2.874 ( -3.315 0.000 0.000) 3.315 3.319 ( 10.653 0.000 0.000) 10.653 3.551 ( 4.590 0.000 0.000) 4.590 3.885 ( 6.086 0.000 0.000) 6.086 4.059 ( -12.123 0.000 0.000) 12.123 4.101 ( -11.659 0.000 0.000) 11.659 4.766 ( 6.121 0.000 0.000) 6.121 4.787 ( -16.263 0.000 0.000) 16.263 5.130 ( -4.955 0.000 0.000) 4.955 5.316 ( 3.889 0.000 0.000) 3.889 5.513 ( -6.910 0.000 0.000) 6.910 5.827 ( 11.703 0.000 0.000) 11.703 6.600 ( -14.824 0.000 0.000) 14.824 7.682 ( 6.545 0.000 0.000) 6.545 8.158 ( -2.109 0.000 0.000) 2.109 8.716 ( 2.340 0.000 0.000) 2.340 8.935 ( -0.798 0.000 0.000) 0.798 8.939 ( -0.909 0.000 0.000) 0.909 9.008 ( -3.406 0.000 0.000) 3.406 9.861 ( 1.256 0.000 0.000) 1.256 9.871 ( 0.951 0.000 0.000) 0.951 16.787 ( 10.402 0.000 0.000) 10.402 17.431 ( -9.380 0.000 0.000) 9.380 18.065 ( -0.319 0.000 0.000) 0.319 18.383 ( -8.298 0.000 0.000) 8.298 ======================= Grid point 4 (5/105) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 13.524 0.000 0.000) 13.524 1.406 ( -1.611 0.000 0.000) 1.611 1.504 ( -3.802 0.000 0.000) 3.802 1.527 ( 14.724 0.000 0.000) 14.724 1.594 ( -5.043 0.000 0.000) 5.043 1.773 ( -9.595 0.000 0.000) 9.595 2.060 ( 4.647 0.000 0.000) 4.647 2.119 ( 2.091 0.000 0.000) 2.091 2.209 ( 3.040 0.000 0.000) 3.040 2.292 ( -4.778 0.000 0.000) 4.778 2.769 ( -0.509 0.000 0.000) 0.509 2.810 ( -3.189 0.000 0.000) 3.189 3.550 ( 12.493 0.000 0.000) 12.493 3.667 ( 8.034 0.000 0.000) 8.034 3.806 ( -13.108 0.000 0.000) 13.108 3.868 ( -11.575 0.000 0.000) 11.575 4.089 ( 13.739 0.000 0.000) 13.739 4.416 ( -18.876 0.000 0.000) 18.876 4.893 ( 6.555 0.000 0.000) 6.555 5.020 ( -6.108 0.000 0.000) 6.108 5.378 ( 2.724 0.000 0.000) 2.724 5.430 ( -2.793 0.000 0.000) 2.793 6.066 ( 12.306 0.000 0.000) 12.306 6.319 ( -13.396 0.000 0.000) 13.396 7.847 ( 9.728 0.000 0.000) 9.728 8.041 ( -8.893 0.000 0.000) 8.893 8.801 ( 5.741 0.000 0.000) 5.741 8.918 ( -5.512 0.000 0.000) 5.512 8.924 ( -0.252 0.000 0.000) 0.252 8.926 ( -0.398 0.000 0.000) 0.398 9.880 ( 0.597 0.000 0.000) 0.597 9.884 ( 0.249 0.000 0.000) 0.249 17.005 ( 11.358 0.000 0.000) 11.358 17.228 ( -10.958 0.000 0.000) 10.958 18.103 ( 4.155 0.000 0.000) 4.155 18.222 ( -7.467 0.000 0.000) 7.467 ======================= Grid point 9 (6/105) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( 0.000 21.047 0.000) 21.047 0.484 ( 0.000 23.729 0.000) 23.729 0.499 ( 0.000 24.140 0.000) 24.140 1.567 ( 0.000 -6.576 0.000) 6.576 1.585 ( 0.000 -7.188 0.000) 7.188 1.611 ( 0.000 -15.063 0.000) 15.063 1.677 ( 0.000 4.489 0.000) 4.489 2.394 ( 0.000 -17.933 0.000) 17.933 2.394 ( 0.000 1.628 0.000) 1.628 2.537 ( 0.000 -1.631 0.000) 1.631 3.014 ( 0.000 1.116 0.000) 1.116 3.127 ( 0.000 14.445 0.000) 14.445 3.173 ( 0.000 -2.679 0.000) 2.679 3.270 ( 0.000 15.853 0.000) 15.853 3.898 ( 0.000 -5.039 0.000) 5.039 4.195 ( 0.000 -16.833 0.000) 16.833 4.743 ( 0.000 4.057 0.000) 4.057 4.785 ( 0.000 11.913 0.000) 11.913 4.856 ( 0.000 2.102 0.000) 2.102 5.101 ( 0.000 0.691 0.000) 0.691 5.247 ( 0.000 -3.204 0.000) 3.204 5.388 ( 0.000 -5.909 0.000) 5.909 6.301 ( 0.000 7.254 0.000) 7.254 7.009 ( 0.000 -11.691 0.000) 11.691 7.677 ( 0.000 9.056 0.000) 9.056 8.179 ( 0.000 -5.435 0.000) 5.435 8.668 ( 0.000 1.942 0.000) 1.942 8.743 ( 0.000 -0.302 0.000) 0.302 8.979 ( 0.000 0.050 0.000) 0.050 8.985 ( 0.000 -0.076 0.000) 0.076 9.801 ( 0.000 0.183 0.000) 0.183 9.817 ( 0.000 -0.186 0.000) 0.186 17.555 ( 0.000 2.576 0.000) 2.576 17.722 ( 0.000 -1.238 0.000) 1.238 18.226 ( 0.000 0.755 0.000) 0.755 18.342 ( 0.000 -1.922 0.000) 1.922 ======================= Grid point 10 (7/105) ======================= q-point: ( 0.11 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 14.149 1.261 0.000) 14.206 0.591 ( 14.668 14.705 0.000) 20.769 0.924 ( 17.355 14.502 0.000) 22.617 1.390 ( -4.867 4.300 0.000) 6.494 1.469 ( -7.381 -5.384 0.000) 9.136 1.643 ( 3.129 -14.065 0.000) 14.409 1.756 ( 1.651 -0.572 0.000) 1.747 2.363 ( -1.572 -8.873 0.000) 9.012 2.369 ( -2.520 1.659 0.000) 3.017 2.516 ( -2.141 -1.527 0.000) 2.630 2.969 ( -3.115 2.170 0.000) 3.796 3.145 ( -0.056 2.517 0.000) 2.517 3.160 ( 3.360 13.534 0.000) 13.945 3.406 ( 5.243 3.129 0.000) 6.105 3.930 ( -1.248 -7.468 0.000) 7.571 4.182 ( -1.560 -15.981 0.000) 16.057 4.735 ( -13.890 9.471 0.000) 16.811 4.776 ( -0.678 11.387 0.000) 11.407 4.854 ( 9.596 0.294 0.000) 9.601 5.006 ( 0.811 1.623 0.000) 1.814 5.231 ( -1.642 -3.203 0.000) 3.599 5.411 ( -0.218 -10.026 0.000) 10.028 6.208 ( -9.421 9.565 0.000) 13.426 6.954 ( -5.234 -11.884 0.000) 12.986 7.654 ( -1.177 8.935 0.000) 9.012 8.140 ( -1.044 0.356 0.000) 1.103 8.695 ( 2.137 1.787 0.000) 2.786 8.875 ( 6.534 -9.550 0.000) 11.571 8.972 ( -0.702 0.052 0.000) 0.704 8.977 ( -0.720 -0.070 0.000) 0.723 9.811 ( 0.947 0.170 0.000) 0.962 9.826 ( 0.851 -0.177 0.000) 0.870 17.008 ( -22.942 27.769 0.000) 36.020 17.665 ( -5.358 -3.296 0.000) 6.290 18.202 ( -2.263 2.016 0.000) 3.031 18.519 ( 3.230 -8.234 0.000) 8.845 ======================= Grid point 11 (8/105) ======================= q-point: ( 0.22 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.753 ( 23.685 -10.614 0.000) 25.954 0.921 ( 17.539 8.975 0.000) 19.702 1.023 ( -4.764 -7.589 0.000) 8.960 1.424 ( 3.819 1.416 0.000) 4.073 1.492 ( 10.547 1.450 0.000) 10.646 1.727 ( 4.956 -11.292 0.000) 12.332 1.790 ( 3.789 4.291 0.000) 5.724 2.296 ( -4.791 1.535 0.000) 5.031 2.307 ( -4.603 -1.022 0.000) 4.715 2.455 ( -3.894 -1.589 0.000) 4.206 2.892 ( -4.835 0.733 0.000) 4.891 3.103 ( -4.977 1.681 0.000) 5.253 3.257 ( 6.324 11.232 0.000) 12.890 3.505 ( 5.474 5.477 0.000) 7.743 3.860 ( -3.102 -1.750 0.000) 3.562 4.122 ( -4.768 -12.442 0.000) 13.325 4.448 ( -13.994 10.172 0.000) 17.300 4.773 ( 0.778 8.816 0.000) 8.850 4.966 ( -3.393 -0.553 0.000) 3.438 5.087 ( 6.536 -8.109 0.000) 10.415 5.182 ( -3.254 -3.096 0.000) 4.491 5.401 ( 0.766 -12.544 0.000) 12.567 6.014 ( -7.213 14.867 0.000) 16.524 6.797 ( -10.285 -8.780 0.000) 13.523 7.653 ( 1.398 6.901 0.000) 7.041 8.153 ( 1.320 -0.051 0.000) 1.321 8.721 ( 0.428 1.931 0.000) 1.978 8.950 ( 1.618 -7.991 0.000) 8.153 8.954 ( -1.002 0.053 0.000) 1.003 8.959 ( -1.051 -0.053 0.000) 1.052 9.835 ( 1.405 0.133 0.000) 1.411 9.847 ( 1.224 -0.150 0.000) 1.233 16.807 ( -1.090 16.496 0.000) 16.532 17.533 ( -7.425 -5.773 0.000) 9.405 18.140 ( -3.690 3.108 0.000) 4.825 18.479 ( -5.570 -5.117 0.000) 7.563 ======================= Grid point 12 (9/105) ======================= q-point: ( 0.33 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 4.434 -2.718 0.000) 5.201 1.170 ( 16.944 -5.312 0.000) 17.757 1.263 ( 16.640 5.916 0.000) 17.660 1.524 ( 2.646 -2.233 0.000) 3.462 1.617 ( 3.403 -2.256 0.000) 4.083 1.817 ( 3.053 -6.504 0.000) 7.185 1.963 ( 11.459 4.084 0.000) 12.165 2.190 ( -6.159 5.071 0.000) 7.978 2.193 ( -4.725 0.134 0.000) 4.727 2.364 ( -5.177 -2.247 0.000) 5.643 2.777 ( -6.181 -0.960 0.000) 6.255 2.971 ( -7.374 2.562 0.000) 7.807 3.407 ( 8.700 8.073 0.000) 11.868 3.598 ( 3.645 4.646 0.000) 5.905 3.882 ( 5.531 -0.568 0.000) 5.560 3.990 ( -8.386 -6.496 0.000) 10.607 4.180 ( -12.973 7.215 0.000) 14.845 4.731 ( -17.481 -5.937 0.000) 18.462 4.815 ( 3.373 4.458 0.000) 5.590 5.103 ( -4.592 -2.633 0.000) 5.293 5.206 ( 5.519 -6.330 0.000) 8.398 5.431 ( 0.408 -7.704 0.000) 7.715 5.989 ( 4.497 12.586 0.000) 13.365 6.572 ( -11.745 -3.263 0.000) 12.190 7.717 ( 5.152 4.082 0.000) 6.573 8.144 ( -3.189 -2.194 0.000) 3.871 8.737 ( 1.958 1.898 0.000) 2.727 8.936 ( -0.804 0.047 0.000) 0.805 8.939 ( -0.894 -0.027 0.000) 0.894 8.949 ( -1.587 -4.965 0.000) 5.212 9.862 ( 1.224 0.079 0.000) 1.227 9.870 ( 0.978 -0.107 0.000) 0.984 16.872 ( 6.456 7.740 0.000) 10.079 17.380 ( -8.038 -4.967 0.000) 9.449 18.078 ( -1.917 1.439 0.000) 2.397 18.337 ( -8.066 -4.263 0.000) 9.123 ======================= Grid point 13 (10/105) ======================= q-point: ( 0.44 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.194 ( 14.745 4.690 0.000) 15.473 1.408 ( 2.175 0.442 0.000) 2.219 1.490 ( -0.133 -0.270 0.000) 0.301 1.567 ( 13.724 3.860 0.000) 14.256 1.617 ( -5.415 0.458 0.000) 5.434 1.784 ( -7.166 0.694 0.000) 7.199 2.103 ( 3.097 3.192 0.000) 4.447 2.149 ( 0.564 3.434 0.000) 3.480 2.165 ( 2.532 -3.588 0.000) 4.391 2.256 ( -5.571 -3.434 0.000) 6.544 2.716 ( 1.930 -2.855 0.000) 3.446 2.827 ( -7.200 -0.197 0.000) 7.203 3.596 ( 10.193 4.157 0.000) 11.008 3.693 ( 7.157 2.658 0.000) 7.634 3.801 ( -10.274 -0.659 0.000) 10.296 3.885 ( -10.718 1.006 0.000) 10.765 4.101 ( 10.282 1.375 0.000) 10.373 4.377 ( -16.677 -3.828 0.000) 17.110 4.900 ( 5.002 0.771 0.000) 5.061 5.004 ( -5.301 -1.480 0.000) 5.503 5.311 ( 4.994 -4.218 0.000) 6.537 5.397 ( -3.443 -3.990 0.000) 5.270 6.141 ( 9.632 6.561 0.000) 11.654 6.347 ( -10.936 1.964 0.000) 11.111 7.854 ( 8.297 0.841 0.000) 8.340 8.024 ( -8.175 -1.831 0.000) 8.377 8.804 ( 4.425 0.323 0.000) 4.437 8.892 ( -3.979 -2.247 0.000) 4.570 8.925 ( -0.263 0.029 0.000) 0.265 8.926 ( -0.382 0.003 0.000) 0.382 9.880 ( 0.563 0.015 0.000) 0.564 9.883 ( 0.281 -0.049 0.000) 0.285 17.031 ( 8.992 2.468 0.000) 9.324 17.212 ( -8.983 -1.608 0.000) 9.126 18.084 ( 2.762 -1.557 0.000) 3.171 18.183 ( -6.901 -3.517 0.000) 7.746 ======================= Grid point 18 (11/105) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 0.000 20.981 0.000) 20.981 0.926 ( 0.000 19.146 0.000) 19.146 0.938 ( 0.000 18.336 0.000) 18.336 1.251 ( 0.000 -19.919 0.000) 19.919 1.362 ( 0.000 -12.452 0.000) 12.452 1.370 ( 0.000 -13.274 0.000) 13.274 1.823 ( 0.000 9.671 0.000) 9.671 2.062 ( 0.000 -14.457 0.000) 14.457 2.439 ( 0.000 2.647 0.000) 2.647 2.493 ( 0.000 -2.644 0.000) 2.644 3.049 ( 0.000 2.436 0.000) 2.436 3.109 ( 0.000 -3.384 0.000) 3.384 3.467 ( 0.000 18.532 0.000) 18.532 3.556 ( 0.000 12.351 0.000) 12.351 3.763 ( 0.000 -8.477 0.000) 8.477 3.841 ( 0.000 -18.491 0.000) 18.491 4.839 ( 0.000 4.521 0.000) 4.521 4.885 ( 0.000 0.096 0.000) 0.096 4.997 ( 0.000 9.211 0.000) 9.211 5.135 ( 0.000 3.289 0.000) 3.289 5.152 ( 0.000 -6.289 0.000) 6.289 5.246 ( 0.000 -7.330 0.000) 7.330 6.496 ( 0.000 11.740 0.000) 11.740 6.751 ( 0.000 -13.392 0.000) 13.392 7.865 ( 0.000 9.313 0.000) 9.313 8.040 ( 0.000 -8.082 0.000) 8.082 8.706 ( 0.000 1.693 0.000) 1.693 8.732 ( 0.000 -0.872 0.000) 0.872 8.981 ( 0.000 0.093 0.000) 0.093 8.983 ( 0.000 -0.109 0.000) 0.109 9.806 ( 0.000 0.297 0.000) 0.297 9.812 ( 0.000 -0.299 0.000) 0.299 17.619 ( 0.000 3.528 0.000) 3.528 17.683 ( 0.000 -2.673 0.000) 2.673 18.251 ( 0.000 1.773 0.000) 1.773 18.295 ( 0.000 -2.523 0.000) 2.523 ======================= Grid point 19 (12/105) ======================= q-point: ( 0.11 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -12.615 20.205 0.000) 23.820 0.933 ( 8.787 18.513 0.000) 20.492 0.975 ( -12.532 -14.248 0.000) 18.975 1.307 ( 5.442 -18.502 0.000) 19.286 1.343 ( 8.095 4.958 0.000) 9.492 1.451 ( 1.124 -2.941 0.000) 3.148 1.872 ( 4.049 10.164 0.000) 10.941 2.116 ( 4.358 -13.447 0.000) 14.136 2.415 ( -2.389 2.751 0.000) 3.643 2.472 ( -2.179 -2.717 0.000) 3.482 3.036 ( -1.570 3.840 0.000) 4.149 3.114 ( -0.183 -3.690 0.000) 3.694 3.483 ( 1.637 17.725 0.000) 17.800 3.586 ( 2.947 11.089 0.000) 11.474 3.782 ( 1.364 -8.285 0.000) 8.396 3.842 ( 0.073 -17.776 0.000) 17.776 4.850 ( -1.597 4.190 0.000) 4.484 4.906 ( 2.186 0.418 0.000) 2.226 4.982 ( -1.386 9.079 0.000) 9.184 5.042 ( -6.308 4.953 0.000) 8.020 5.136 ( -1.590 -6.261 0.000) 6.460 5.206 ( -3.985 -10.038 0.000) 10.800 6.427 ( -6.245 12.316 0.000) 13.809 6.690 ( -5.340 -13.675 0.000) 14.680 7.861 ( -0.336 10.769 0.000) 10.774 8.055 ( 1.160 -7.944 0.000) 8.028 8.728 ( 2.044 1.491 0.000) 2.530 8.764 ( 2.514 -2.651 0.000) 3.653 8.973 ( -0.701 0.093 0.000) 0.707 8.975 ( -0.707 -0.104 0.000) 0.715 9.815 ( 0.914 0.278 0.000) 0.955 9.821 ( 0.877 -0.282 0.000) 0.922 17.382 ( -16.605 12.285 0.000) 20.656 17.565 ( -9.793 -6.774 0.000) 11.908 18.265 ( 0.220 4.279 0.000) 4.285 18.372 ( 3.037 -6.378 0.000) 7.064 ======================= Grid point 20 (13/105) ======================= q-point: ( 0.22 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 15.790 0.647 0.000) 15.803 0.788 ( -1.583 -13.144 0.000) 13.239 1.157 ( 13.068 13.963 0.000) 19.124 1.453 ( 8.825 -15.068 0.000) 17.462 1.457 ( 3.350 2.487 0.000) 4.172 1.499 ( 4.136 -1.014 0.000) 4.259 1.967 ( 5.200 10.940 0.000) 12.113 2.181 ( 1.554 -9.791 0.000) 9.913 2.343 ( -4.828 3.028 0.000) 5.699 2.407 ( -4.354 -3.053 0.000) 5.317 2.978 ( -4.504 5.805 0.000) 7.348 3.078 ( -3.795 -3.678 0.000) 5.285 3.531 ( 3.152 15.246 0.000) 15.568 3.663 ( 4.216 8.696 0.000) 9.664 3.801 ( 0.814 -4.679 0.000) 4.749 3.840 ( -0.410 -15.208 0.000) 15.214 4.664 ( -14.566 10.677 0.000) 18.060 4.864 ( -11.259 -9.231 0.000) 14.559 4.949 ( -1.782 8.206 0.000) 8.398 5.033 ( 5.594 3.493 0.000) 6.595 5.091 ( -2.833 -5.938 0.000) 6.579 5.172 ( 2.702 -9.918 0.000) 10.279 6.299 ( -5.342 13.861 0.000) 14.855 6.570 ( -6.284 -13.041 0.000) 14.477 7.853 ( -0.332 11.894 0.000) 11.898 8.071 ( -0.025 -8.434 0.000) 8.434 8.761 ( 1.138 2.083 0.000) 2.373 8.818 ( 2.573 -4.346 0.000) 5.051 8.956 ( -1.008 0.087 0.000) 1.011 8.957 ( -1.026 -0.087 0.000) 1.030 9.839 ( 1.344 0.224 0.000) 1.362 9.843 ( 1.275 -0.235 0.000) 1.296 17.128 ( -8.000 14.421 0.000) 16.491 17.373 ( -8.521 -10.148 0.000) 13.251 18.228 ( -3.939 5.573 0.000) 6.824 18.354 ( -4.350 -6.769 0.000) 8.046 ======================= Grid point 21 (14/105) ======================= q-point: ( 0.33 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 16.527 1.217 0.000) 16.571 1.039 ( 21.449 -6.632 0.000) 22.451 1.425 ( 13.503 9.894 0.000) 16.740 1.525 ( 2.692 2.014 0.000) 3.362 1.574 ( 3.293 -2.380 0.000) 4.063 1.637 ( 9.103 -10.633 0.000) 13.997 2.069 ( 5.212 6.092 0.000) 8.017 2.185 ( -0.328 -4.556 0.000) 4.568 2.228 ( -6.565 3.106 0.000) 7.263 2.301 ( -6.216 -3.805 0.000) 7.288 2.853 ( -8.011 6.532 0.000) 10.337 2.962 ( -7.779 -3.388 0.000) 8.485 3.605 ( 4.202 10.962 0.000) 11.740 3.722 ( 1.761 7.060 0.000) 7.276 3.820 ( -1.715 -10.064 0.000) 10.209 3.841 ( 3.223 -4.084 0.000) 5.203 4.358 ( -14.920 10.001 0.000) 17.962 4.562 ( -16.668 -10.035 0.000) 19.456 4.921 ( -0.738 5.713 0.000) 5.761 5.028 ( -3.339 -4.753 0.000) 5.809 5.157 ( 6.198 1.623 0.000) 6.406 5.259 ( 4.298 -7.988 0.000) 9.071 6.243 ( -0.210 12.098 0.000) 12.100 6.454 ( -5.292 -8.577 0.000) 10.078 7.856 ( 0.779 9.252 0.000) 9.285 8.042 ( -2.948 -8.055 0.000) 8.577 8.784 ( 1.387 2.767 0.000) 3.095 8.851 ( 0.641 -4.178 0.000) 4.227 8.937 ( -0.823 0.068 0.000) 0.826 8.938 ( -0.858 -0.056 0.000) 0.860 9.864 ( 1.144 0.141 0.000) 1.153 9.867 ( 1.050 -0.159 0.000) 1.062 17.056 ( -0.089 9.809 0.000) 9.809 17.242 ( -4.823 -8.502 0.000) 9.775 18.131 ( -4.962 3.996 0.000) 6.371 18.232 ( -7.124 -5.702 0.000) 9.125 ======================= Grid point 22 (15/105) ======================= q-point: ( 0.44 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 15.706 5.620 0.000) 16.682 1.394 ( 12.733 -2.813 0.000) 13.040 1.520 ( -3.363 3.288 0.000) 4.703 1.589 ( -3.560 -2.942 0.000) 4.619 1.669 ( 10.284 5.828 0.000) 11.820 1.768 ( 2.008 -3.116 0.000) 3.707 2.118 ( -2.505 0.162 0.000) 2.510 2.167 ( 4.339 3.279 0.000) 5.439 2.172 ( -6.164 -4.291 0.000) 7.511 2.207 ( 1.649 0.400 0.000) 1.697 2.708 ( -3.583 2.572 0.000) 4.410 2.785 ( -8.979 -3.765 0.000) 9.737 3.692 ( 4.336 4.802 0.000) 6.470 3.769 ( -3.350 -2.754 0.000) 4.336 3.772 ( 4.089 4.982 0.000) 6.445 3.866 ( -2.899 -3.432 0.000) 4.493 4.160 ( -1.895 4.805 0.000) 5.165 4.275 ( -11.239 -5.957 0.000) 12.720 4.925 ( 1.182 1.737 0.000) 2.101 4.966 ( -2.784 -2.170 0.000) 3.529 5.262 ( 4.068 -0.150 0.000) 4.071 5.305 ( 0.028 -4.096 0.000) 4.097 6.279 ( 3.342 6.168 0.000) 7.015 6.359 ( -4.433 -1.477 0.000) 4.672 7.891 ( 2.902 3.057 0.000) 4.215 7.966 ( -4.259 -3.828 0.000) 5.726 8.816 ( 1.730 0.968 0.000) 1.982 8.846 ( -1.061 -2.016 0.000) 2.278 8.925 ( -0.297 0.032 0.000) 0.298 8.926 ( -0.343 -0.013 0.000) 0.343 9.881 ( 0.475 0.042 0.000) 0.477 9.882 ( 0.367 -0.063 0.000) 0.372 17.094 ( 3.276 3.633 0.000) 4.892 17.164 ( -3.552 -3.102 0.000) 4.716 18.066 ( -0.930 0.315 0.000) 0.982 18.106 ( -4.783 -3.507 0.000) 5.931 ======================= Grid point 45 (16/105) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 0.000 0.000 20.519) 20.519 0.436 ( 0.000 0.000 20.858) 20.858 0.700 ( 0.000 0.000 32.516) 32.516 1.156 ( 0.000 0.000 -0.831) 0.831 1.466 ( 0.000 0.000 -12.347) 12.347 1.687 ( 0.000 0.000 4.234) 4.234 1.826 ( 0.000 0.000 3.926) 3.926 2.428 ( 0.000 0.000 -0.585) 0.585 2.436 ( 0.000 0.000 5.288) 5.288 2.818 ( 0.000 0.000 -5.849) 5.849 2.983 ( 0.000 0.000 -1.990) 1.990 3.159 ( 0.000 0.000 4.979) 4.979 3.168 ( 0.000 0.000 9.626) 9.626 3.259 ( 0.000 0.000 16.668) 16.668 3.941 ( 0.000 0.000 -0.977) 0.977 4.600 ( 0.000 0.000 -3.295) 3.295 4.621 ( 0.000 0.000 6.723) 6.723 4.646 ( 0.000 0.000 5.604) 5.604 4.809 ( 0.000 0.000 -2.013) 2.013 4.812 ( 0.000 0.000 9.630) 9.630 5.401 ( 0.000 0.000 11.363) 11.363 5.479 ( 0.000 0.000 2.653) 2.653 6.188 ( 0.000 0.000 -3.418) 3.418 7.140 ( 0.000 0.000 -1.324) 1.324 7.541 ( 0.000 0.000 -1.808) 1.808 8.070 ( 0.000 0.000 -1.385) 1.385 8.210 ( 0.000 0.000 -2.349) 2.349 8.525 ( 0.000 0.000 -11.116) 11.116 8.965 ( 0.000 0.000 -2.000) 2.000 9.009 ( 0.000 0.000 2.481) 2.481 9.834 ( 0.000 0.000 1.224) 1.224 11.068 ( 0.000 0.000 -2.255) 2.255 16.435 ( 0.000 0.000 0.213) 0.213 17.487 ( 0.000 0.000 -3.836) 3.836 17.725 ( 0.000 0.000 -0.809) 0.809 18.168 ( 0.000 0.000 -4.638) 4.638 ======================= Grid point 46 (17/105) ======================= q-point: ( 0.11 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 11.208 0.000 12.293) 16.636 0.632 ( 16.724 0.000 12.863) 21.098 0.988 ( 19.907 0.000 22.879) 30.327 1.213 ( 5.527 0.000 -1.356) 5.691 1.432 ( -4.759 0.000 -7.683) 9.038 1.777 ( 4.688 0.000 -1.242) 4.850 1.847 ( 2.074 0.000 4.011) 4.516 2.382 ( -4.253 0.000 0.088) 4.254 2.413 ( -2.635 0.000 4.559) 5.265 2.655 ( -9.139 0.000 6.081) 10.978 2.968 ( -1.539 0.000 -1.766) 2.343 3.008 ( -1.645 0.000 -1.205) 2.039 3.208 ( 1.537 0.000 10.470) 10.582 3.482 ( 6.740 0.000 9.421) 11.584 3.938 ( -4.756 0.000 -6.770) 8.274 4.506 ( -9.757 0.000 -2.295) 10.023 4.574 ( -5.742 0.000 13.903) 15.042 4.748 ( 4.570 0.000 7.739) 8.987 4.870 ( 12.655 0.000 -0.030) 12.655 4.890 ( 4.623 0.000 -2.822) 5.416 5.381 ( -1.964 0.000 10.964) 11.138 5.527 ( 3.583 0.000 0.244) 3.591 6.065 ( -11.396 0.000 -0.968) 11.437 7.074 ( -7.041 0.000 -1.845) 7.279 7.507 ( -0.687 0.000 -3.428) 3.496 8.068 ( 0.733 0.000 -1.723) 1.873 8.529 ( 18.963 0.000 -17.930) 26.097 8.559 ( 2.396 0.000 -10.380) 10.653 8.968 ( 0.342 0.000 -1.202) 1.250 9.003 ( -0.579 0.000 2.591) 2.655 9.838 ( 0.431 0.000 0.848) 0.951 10.530 ( -29.097 0.000 25.743) 38.850 16.477 ( 4.155 0.000 -0.019) 4.156 17.657 ( -2.813 0.000 -4.694) 5.472 18.075 ( 24.578 0.000 -27.525) 36.901 18.136 ( -2.943 0.000 -4.234) 5.156 ======================= Grid point 47 (18/105) ======================= q-point: ( 0.22 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 18.713 0.000 1.642) 18.785 0.978 ( 16.805 0.000 6.941) 18.182 1.163 ( -5.676 0.000 3.826) 6.845 1.359 ( 8.632 0.000 -2.913) 9.111 1.507 ( 15.281 0.000 6.058) 16.438 1.832 ( 2.463 0.000 3.204) 4.041 1.901 ( 3.082 0.000 4.347) 5.329 2.262 ( -7.801 0.000 0.015) 7.801 2.334 ( -5.124 0.000 4.512) 6.827 2.520 ( -5.392 0.000 4.104) 6.776 2.926 ( -2.543 0.000 -1.114) 2.777 2.961 ( -4.881 0.000 -5.961) 7.705 3.237 ( 2.700 0.000 6.314) 6.867 3.595 ( 4.619 0.000 12.266) 13.106 3.847 ( -0.925 0.000 0.156) 0.938 4.287 ( -12.094 0.000 -3.219) 12.515 4.414 ( -10.214 0.000 11.681) 15.517 4.815 ( 4.136 0.000 13.010) 13.651 4.925 ( -2.172 0.000 -3.362) 4.003 5.137 ( 10.756 0.000 -4.078) 11.503 5.326 ( -3.419 0.000 9.930) 10.502 5.628 ( 7.389 0.000 0.388) 7.400 5.798 ( -13.809 0.000 4.652) 14.572 6.865 ( -13.329 0.000 -2.052) 13.486 7.530 ( 2.936 0.000 -4.802) 5.628 8.110 ( 2.590 0.000 -2.451) 3.566 8.592 ( 0.984 0.000 -9.220) 9.272 8.790 ( 7.960 0.000 -16.080) 17.942 8.976 ( 0.389 0.000 0.811) 0.899 8.987 ( -0.903 0.000 2.811) 2.952 9.850 ( 0.839 0.000 0.092) 0.845 10.150 ( -11.551 0.000 19.533) 22.692 16.595 ( 7.647 0.000 -0.621) 7.672 17.558 ( -6.702 0.000 -3.508) 7.564 18.071 ( -3.109 0.000 -3.401) 4.608 18.308 ( 2.462 0.000 -17.673) 17.844 ======================= Grid point 48 (19/105) ======================= q-point: ( 0.33 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 0.306 0.000 1.545) 1.575 1.214 ( 17.066 0.000 1.478) 17.130 1.270 ( 12.395 0.000 4.457) 13.172 1.512 ( 4.777 0.000 -4.789) 6.764 1.680 ( 0.442 0.000 2.113) 2.158 1.940 ( -0.677 0.000 4.976) 5.021 1.978 ( 10.961 0.000 4.500) 11.849 2.092 ( -7.865 0.000 0.850) 7.911 2.236 ( -3.450 0.000 3.214) 4.715 2.421 ( -4.770 0.000 3.082) 5.679 2.833 ( -6.057 0.000 -2.998) 6.759 2.874 ( -2.594 0.000 -0.014) 2.594 3.331 ( 6.248 0.000 0.532) 6.270 3.652 ( 2.931 0.000 5.698) 6.407 3.955 ( 10.253 0.000 10.955) 15.005 4.026 ( -14.328 0.000 -5.312) 15.281 4.187 ( -12.083 0.000 8.649) 14.860 4.778 ( -12.265 0.000 1.174) 12.321 4.915 ( 5.791 0.000 12.603) 13.869 5.252 ( -4.169 0.000 9.268) 10.163 5.285 ( 5.093 0.000 -2.068) 5.497 5.574 ( -8.227 0.000 7.081) 10.855 5.821 ( 11.339 0.000 -0.149) 11.340 6.581 ( -14.578 0.000 -1.546) 14.660 7.626 ( 6.757 0.000 -4.806) 8.292 8.116 ( -3.096 0.000 -4.034) 5.085 8.628 ( 3.451 0.000 -7.315) 8.088 8.872 ( 0.656 0.000 -10.559) 10.580 8.971 ( -0.547 0.000 2.981) 3.031 8.980 ( -0.101 0.000 2.729) 2.731 9.871 ( 1.179 0.000 -0.139) 1.187 10.000 ( -4.789 0.000 10.343) 11.398 16.772 ( 10.003 0.000 -1.384) 10.099 17.399 ( -9.215 0.000 -3.127) 9.731 18.033 ( -0.299 0.000 -2.933) 2.948 18.271 ( -4.677 0.000 -9.650) 10.724 ======================= Grid point 49 (20/105) ======================= q-point: ( 0.44 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( 12.320 0.000 0.985) 12.359 1.405 ( -6.956 0.000 -0.681) 6.989 1.514 ( 3.718 0.000 1.542) 4.025 1.549 ( 15.586 0.000 2.034) 15.719 1.627 ( -4.672 0.000 2.935) 5.518 1.818 ( -10.869 0.000 3.974) 11.573 2.044 ( 2.792 0.000 -1.213) 3.044 2.099 ( 0.095 0.000 -1.579) 1.582 2.240 ( 3.315 0.000 2.837) 4.364 2.327 ( -4.786 0.000 2.984) 5.640 2.782 ( 0.940 0.000 1.373) 1.664 2.825 ( -2.456 0.000 1.456) 2.855 3.485 ( 9.884 0.000 -5.388) 11.257 3.732 ( -14.571 0.000 -7.120) 16.217 3.761 ( 8.075 0.000 5.865) 9.980 3.955 ( -11.048 0.000 6.706) 12.924 4.199 ( 13.834 0.000 12.580) 18.699 4.491 ( -15.348 0.000 8.834) 17.708 5.036 ( 6.242 0.000 11.679) 13.242 5.155 ( -5.601 0.000 10.377) 11.792 5.371 ( 4.025 0.000 0.582) 4.067 5.454 ( -4.649 0.000 3.931) 6.088 6.055 ( 12.129 0.000 -0.682) 12.149 6.304 ( -13.229 0.000 -1.022) 13.268 7.792 ( 9.696 0.000 -4.896) 10.862 7.987 ( -9.105 0.000 -4.993) 10.385 8.727 ( 5.832 0.000 -6.097) 8.437 8.831 ( -4.192 0.000 -6.909) 8.081 8.969 ( 0.185 0.000 3.137) 3.142 8.974 ( -0.333 0.000 3.483) 3.499 9.897 ( 1.498 0.000 1.034) 1.820 9.933 ( -2.321 0.000 4.291) 4.879 16.983 ( 11.022 0.000 -2.111) 11.222 17.200 ( -10.714 0.000 -2.696) 11.048 18.065 ( 3.464 0.000 -3.487) 4.915 18.161 ( -5.762 0.000 -5.502) 7.966 ======================= Grid point 54 (21/105) ======================= q-point: ( 0.00 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.359 ( 0.000 3.686 13.152) 13.658 0.642 ( 0.000 16.776 13.282) 21.398 0.970 ( 0.000 18.735 26.235) 32.238 1.326 ( 0.000 -12.732 -12.818) 18.067 1.439 ( 0.000 7.570 -8.659) 11.501 1.707 ( 0.000 3.135 2.976) 4.323 1.803 ( 0.000 -3.874 8.945) 9.748 2.285 ( 0.000 -12.791 -4.266) 13.484 2.451 ( 0.000 1.435 5.058) 5.258 2.655 ( 0.000 -8.483 4.159) 9.448 2.996 ( 0.000 1.050 -1.729) 2.023 3.161 ( 0.000 -1.936 -0.902) 2.136 3.320 ( 0.000 12.638 4.824) 13.527 3.340 ( 0.000 9.812 18.929) 21.321 3.890 ( 0.000 -4.844 -0.802) 4.910 4.312 ( 0.000 -16.983 9.613) 19.515 4.737 ( 0.000 4.660 0.633) 4.703 4.834 ( 0.000 2.030 -2.119) 2.935 4.838 ( 0.000 11.931 -3.903) 12.554 4.989 ( 0.000 9.339 4.588) 10.406 5.366 ( 0.000 -3.877 9.803) 10.542 5.407 ( 0.000 -6.230 3.181) 6.995 6.272 ( 0.000 7.901 -2.612) 8.321 6.996 ( 0.000 -11.647 -1.244) 11.713 7.655 ( 0.000 8.927 -1.926) 9.132 8.151 ( 0.000 -5.415 -2.481) 5.957 8.326 ( 0.000 14.107 -16.081) 21.392 8.539 ( 0.000 0.944 -11.351) 11.390 8.988 ( 0.000 1.920 -1.732) 2.586 9.015 ( 0.000 0.581 2.546) 2.612 9.844 ( 0.000 1.189 2.363) 2.645 10.409 ( 0.000 -31.516 26.673) 41.288 17.436 ( 0.000 40.352 -43.365) 59.236 17.511 ( 0.000 2.261 -4.210) 4.779 17.738 ( 0.000 4.114 -3.394) 5.334 18.162 ( 0.000 -0.752 -5.755) 5.804 ======================= Grid point 55 (22/105) ======================= q-point: ( 0.11 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 12.850 -3.911 14.769) 19.963 0.643 ( 7.240 13.305 8.425) 17.332 1.148 ( 6.901 6.185 13.452) 16.334 1.311 ( 1.022 -1.096 -6.150) 6.330 1.379 ( 0.432 2.557 -0.860) 2.732 1.745 ( 1.980 1.074 2.300) 3.219 1.808 ( 0.874 -6.368 8.225) 10.439 2.292 ( -0.088 -8.416 -4.379) 9.488 2.427 ( -2.339 1.494 4.908) 5.639 2.593 ( -4.666 -4.664 4.559) 8.019 2.961 ( -3.097 2.146 -0.745) 3.841 3.117 ( -1.739 3.348 -2.104) 4.319 3.289 ( 0.599 9.369 7.772) 12.187 3.507 ( 7.892 5.091 12.961) 16.006 3.873 ( -2.397 -5.027 -3.425) 6.538 4.334 ( 0.098 -15.942 12.644) 20.348 4.657 ( -11.892 9.619 -5.165) 16.144 4.820 ( 7.186 2.358 -0.550) 7.583 4.929 ( 4.964 3.513 2.165) 6.455 4.950 ( -2.586 6.431 3.594) 7.808 5.344 ( -2.149 -4.192 9.038) 10.192 5.428 ( 1.421 -7.389 3.816) 8.436 6.186 ( -8.040 9.932 -1.410) 12.855 6.936 ( -5.734 -11.478 -1.548) 12.923 7.621 ( -2.043 9.522 -2.686) 10.102 8.108 ( -0.949 0.334 -2.894) 3.064 8.527 ( 12.974 0.459 -17.038) 21.420 8.570 ( 2.287 0.758 -10.817) 11.082 8.988 ( -0.054 1.631 -0.973) 1.900 9.012 ( -0.310 0.729 2.653) 2.768 9.848 ( 0.361 1.107 1.926) 2.250 10.257 ( -11.156 -17.608 24.248) 31.976 16.923 ( -16.382 27.810 -7.456) 33.126 17.623 ( -4.743 -3.446 -4.626) 7.468 18.110 ( 15.700 2.650 -21.982) 27.142 18.150 ( 0.693 1.224 -8.007) 8.129 ======================= Grid point 56 (23/105) ======================= q-point: ( 0.22 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 19.819 -6.015 8.058) 22.224 0.891 ( 13.509 2.904 1.235) 13.873 1.092 ( -4.617 -6.675 2.209) 8.411 1.382 ( 6.003 1.613 -2.256) 6.613 1.552 ( 8.957 1.381 5.810) 10.766 1.812 ( 5.519 -1.023 5.108) 7.589 1.837 ( 2.825 -3.618 6.108) 7.641 2.251 ( -4.252 -1.847 -3.151) 5.605 2.364 ( -3.874 2.126 4.543) 6.338 2.500 ( -4.652 -2.197 3.706) 6.340 2.883 ( -4.810 1.805 -0.697) 5.185 3.065 ( -4.462 3.138 -3.282) 6.366 3.328 ( 3.684 9.332 4.291) 10.912 3.624 ( 3.213 3.108 9.861) 10.827 3.841 ( 1.745 -0.375 2.483) 3.058 4.274 ( -6.359 -9.574 11.868) 16.522 4.403 ( -13.079 7.764 -2.568) 15.425 4.861 ( -4.590 0.289 1.859) 4.961 4.934 ( 1.096 1.850 0.798) 2.294 5.072 ( 8.245 -3.312 0.873) 8.928 5.291 ( -2.874 -3.699 8.775) 9.947 5.458 ( 1.745 -9.537 6.511) 11.679 6.018 ( -6.749 14.088 0.999) 15.653 6.775 ( -10.194 -8.469 -1.834) 13.380 7.608 ( 1.029 7.743 -3.837) 8.703 8.119 ( 0.953 -0.530 -3.193) 3.375 8.602 ( 1.067 0.797 -9.839) 9.928 8.728 ( 6.783 -4.938 -13.738) 16.097 8.986 ( -0.196 1.143 1.080) 1.584 9.008 ( 0.013 1.174 2.705) 2.948 9.859 ( 0.690 0.861 0.967) 1.467 10.073 ( -6.934 -6.192 16.256) 18.726 16.783 ( -0.142 15.487 -2.192) 15.642 17.498 ( -7.188 -5.800 -3.510) 9.881 18.094 ( -3.013 2.211 -4.136) 5.574 18.286 ( 1.259 -2.139 -15.488) 15.685 ======================= Grid point 57 (24/105) ======================= q-point: ( 0.33 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 4.439 -1.841 2.209) 5.289 1.212 ( 13.899 -4.828 3.433) 15.109 1.254 ( 17.625 3.355 0.153) 17.942 1.512 ( 5.135 0.733 -1.958) 5.545 1.625 ( 0.291 -3.946 2.066) 4.464 1.877 ( 1.522 -6.534 4.593) 8.130 1.994 ( 9.001 3.106 2.873) 9.946 2.140 ( -5.831 1.030 -1.576) 6.127 2.281 ( -4.012 4.429 5.237) 7.946 2.408 ( -4.600 -1.665 3.980) 6.306 2.773 ( -5.557 -0.047 -0.341) 5.567 2.953 ( -6.003 2.684 -1.412) 6.726 3.423 ( 5.350 8.487 -0.406) 10.041 3.658 ( 2.487 0.654 3.605) 4.428 3.954 ( 5.511 -0.014 9.741) 11.192 4.081 ( -10.326 1.867 2.273) 10.737 4.166 ( -10.546 0.984 4.658) 11.571 4.692 ( -11.709 -7.533 0.081) 13.923 4.968 ( 2.791 3.770 9.972) 11.020 5.208 ( 4.981 -4.901 1.592) 7.167 5.230 ( -2.871 -1.956 9.067) 9.710 5.476 ( -0.923 -7.608 6.538) 10.074 5.985 ( 3.781 12.416 0.098) 12.979 6.554 ( -11.574 -3.174 -1.475) 12.092 7.668 ( 5.068 4.589 -4.312) 8.083 8.098 ( -3.816 -2.372 -4.294) 6.216 8.636 ( 2.859 0.747 -7.937) 8.469 8.802 ( 1.026 -5.320 -9.498) 10.935 8.983 ( 0.022 1.296 2.754) 3.044 9.008 ( -0.137 1.499 3.336) 3.660 9.875 ( 0.958 0.473 0.369) 1.130 9.974 ( -3.412 -2.201 8.725) 9.623 16.854 ( 6.338 7.414 -1.768) 9.913 17.348 ( -7.906 -4.934 -3.096) 9.820 18.043 ( -1.602 1.078 -3.199) 3.736 18.237 ( -4.935 -3.199 -8.715) 10.514 ======================= Grid point 58 (25/105) ======================= q-point: ( 0.44 0.20 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 13.106 3.999 0.182) 13.704 1.391 ( -0.487 -0.508 -1.460) 1.621 1.503 ( 3.429 -0.766 1.113) 3.686 1.603 ( 6.604 1.251 2.801) 7.281 1.613 ( 2.703 1.694 0.492) 3.228 1.831 ( -7.468 0.686 3.824) 8.418 2.052 ( 1.565 -0.074 -3.009) 3.392 2.117 ( -1.359 0.429 -1.520) 2.084 2.243 ( 1.832 1.865 5.144) 5.770 2.321 ( -4.407 -0.102 5.059) 6.710 2.732 ( 2.682 -2.978 1.561) 4.301 2.835 ( -6.074 -0.462 0.937) 6.163 3.544 ( 7.767 5.404 -5.580) 10.985 3.740 ( -4.122 0.350 -3.860) 5.658 3.788 ( -1.528 2.629 3.168) 4.391 3.951 ( -10.036 -0.543 6.744) 12.104 4.200 ( 11.238 0.219 11.772) 16.276 4.441 ( -12.814 -4.774 8.222) 15.956 5.044 ( 4.618 0.715 10.570) 11.557 5.140 ( -4.848 -1.544 9.728) 10.978 5.321 ( 5.360 -3.138 2.949) 6.876 5.419 ( -4.308 -3.649 4.404) 7.160 6.128 ( 9.372 6.421 -0.904) 11.397 6.330 ( -10.846 1.854 -1.203) 11.069 7.802 ( 8.175 1.165 -4.612) 9.458 7.972 ( -8.244 -1.620 -4.835) 9.694 8.711 ( 4.224 -1.204 -6.870) 8.154 8.783 ( -2.611 -3.752 -7.292) 8.607 8.988 ( 0.494 1.596 3.898) 4.241 9.000 ( -0.628 1.730 4.125) 4.517 9.896 ( 1.207 -0.026 1.047) 1.598 9.925 ( -1.802 -0.732 3.673) 4.157 17.007 ( 8.704 2.343 -2.231) 9.286 17.183 ( -8.768 -1.665 -2.748) 9.339 18.048 ( 2.281 -1.402 -3.293) 4.244 18.128 ( -5.376 -2.994 -4.998) 7.928 ======================= Grid point 63 (26/105) ======================= q-point: ( 0.00 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 16.798 -5.740) 17.752 0.901 ( 0.000 -4.665 -4.645) 6.583 1.118 ( 0.000 5.264 0.719) 5.313 1.326 ( 0.000 10.251 19.380) 21.924 1.393 ( 0.000 -3.818 4.113) 5.612 1.645 ( 0.000 -11.833 15.862) 19.789 1.815 ( 0.000 7.571 -0.568) 7.592 2.013 ( 0.000 -12.396 -3.903) 12.996 2.490 ( 0.000 2.365 4.481) 5.067 2.546 ( 0.000 -3.503 4.245) 5.504 3.033 ( 0.000 2.606 -1.530) 3.022 3.097 ( 0.000 -3.630 -1.111) 3.796 3.568 ( 0.000 11.248 1.372) 11.331 3.614 ( 0.000 16.309 13.615) 21.245 3.761 ( 0.000 -7.900 -0.060) 7.901 3.962 ( 0.000 -17.836 11.056) 20.985 4.831 ( 0.000 3.846 -0.959) 3.963 4.864 ( 0.000 0.403 -2.123) 2.161 5.035 ( 0.000 8.683 -3.933) 9.532 5.150 ( 0.000 7.648 10.163) 12.719 5.218 ( 0.000 -9.482 -0.303) 9.487 5.290 ( 0.000 -6.067 10.988) 12.552 6.478 ( 0.000 12.152 -1.592) 12.256 6.738 ( 0.000 -13.483 -1.202) 13.537 7.841 ( 0.000 9.195 -2.204) 9.455 8.014 ( 0.000 -7.985 -2.438) 8.348 8.501 ( 0.000 4.531 -14.911) 15.584 8.546 ( 0.000 -0.547 -12.460) 12.472 9.020 ( 0.000 0.967 0.210) 0.989 9.026 ( 0.000 0.290 2.064) 2.084 9.890 ( 0.000 3.742 6.526) 7.523 10.022 ( 0.000 -10.731 15.622) 18.953 17.568 ( 0.000 3.251 -5.103) 6.051 17.626 ( 0.000 -1.967 -7.268) 7.529 18.008 ( 0.000 10.811 -20.235) 22.942 18.129 ( 0.000 -2.965 -10.144) 10.569 ======================= Grid point 64 (27/105) ======================= q-point: ( 0.11 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.509 12.055 2.737) 12.373 0.864 ( -2.312 -5.251 -1.861) 6.031 1.051 ( -1.685 5.887 3.148) 6.885 1.304 ( -1.847 -9.491 3.129) 10.162 1.479 ( 6.724 8.117 11.673) 15.728 1.630 ( -0.849 -7.679 11.941) 14.223 1.869 ( 4.767 9.173 0.142) 10.338 2.084 ( 5.148 -11.456 -2.370) 12.781 2.467 ( -2.238 2.414 4.552) 5.618 2.520 ( -2.512 -2.874 4.022) 5.545 3.023 ( -1.213 3.726 -1.154) 4.085 3.099 ( -0.358 -3.365 -1.380) 3.655 3.532 ( -0.870 12.501 2.106) 12.707 3.693 ( 2.488 9.607 9.835) 13.972 3.752 ( 2.132 -4.655 1.771) 5.417 4.006 ( 3.203 -16.345 13.241) 21.277 4.804 ( -5.212 5.387 -4.550) 8.769 4.877 ( 0.419 -0.510 -2.672) 2.753 4.970 ( -3.330 5.754 -2.894) 7.251 5.081 ( -4.870 1.301 4.413) 6.699 5.226 ( 0.058 -3.067 7.796) 8.378 5.300 ( 0.462 -5.822 11.401) 12.810 6.415 ( -5.682 12.618 -0.896) 13.867 6.679 ( -5.277 -13.493 -0.922) 14.518 7.831 ( -0.817 10.729 -2.738) 11.103 8.025 ( 0.785 -7.905 -2.884) 8.451 8.552 ( 4.523 1.585 -13.928) 14.730 8.575 ( 2.308 -0.497 -11.967) 12.197 9.017 ( -0.309 0.985 0.737) 1.269 9.023 ( -0.190 0.257 2.306) 2.328 9.889 ( -0.047 3.306 5.758) 6.640 9.999 ( -1.988 -8.417 13.696) 16.198 17.323 ( -15.492 13.384 -5.839) 21.289 17.518 ( -9.245 -7.108 -4.787) 12.606 18.153 ( 4.890 1.548 -12.523) 13.533 18.169 ( 4.559 0.155 -12.611) 13.411 ======================= Grid point 65 (28/105) ======================= q-point: ( 0.22 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 13.723 -1.001 8.708) 16.283 0.832 ( 1.867 -9.471 4.057) 10.471 1.140 ( 9.623 11.331 -0.567) 14.877 1.353 ( 6.048 -6.942 -2.550) 9.553 1.566 ( 2.449 1.622 6.974) 7.568 1.644 ( 2.586 -6.764 8.416) 11.103 1.979 ( 5.636 9.404 1.604) 11.080 2.156 ( 1.515 -7.594 -1.605) 7.908 2.405 ( -3.885 2.254 5.098) 6.794 2.452 ( -4.189 -2.381 3.976) 6.247 2.973 ( -4.141 5.501 -0.429) 6.899 3.062 ( -3.668 -2.837 -1.451) 4.859 3.548 ( 2.310 10.528 -0.065) 10.778 3.677 ( -1.386 -0.912 -1.398) 2.169 3.866 ( 6.425 4.981 13.611) 15.854 4.047 ( 0.360 -11.550 15.923) 19.675 4.588 ( -14.412 9.457 -5.864) 18.208 4.763 ( -12.006 -7.885 -6.629) 15.819 4.985 ( 3.392 3.521 -0.774) 4.950 5.066 ( 3.015 -1.856 2.300) 4.221 5.218 ( -0.588 0.129 12.249) 12.264 5.304 ( 0.280 -6.183 13.072) 14.463 6.296 ( -5.256 13.589 0.018) 14.570 6.558 ( -6.378 -12.493 -0.823) 14.051 7.815 ( -0.691 11.900 -3.566) 12.442 8.032 ( -0.442 -8.503 -3.681) 9.276 8.618 ( 2.060 0.878 -10.763) 10.994 8.648 ( 4.246 -2.520 -11.453) 12.472 9.011 ( -0.187 1.092 2.221) 2.482 9.022 ( 0.058 0.103 3.025) 3.027 9.889 ( 0.054 2.333 3.930) 4.570 9.958 ( -1.914 -4.706 9.447) 10.726 17.094 ( -7.060 14.273 -3.271) 16.256 17.337 ( -8.026 -10.142 -3.454) 13.387 18.153 ( -2.429 3.505 -6.592) 7.851 18.226 ( -0.924 -3.607 -10.805) 11.429 ======================= Grid point 66 (29/105) ======================= q-point: ( 0.33 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 14.305 1.783 3.412) 14.814 1.084 ( 18.272 -6.601 3.966) 19.828 1.367 ( 12.093 7.198 -3.017) 14.393 1.500 ( 7.456 -4.702 -3.333) 9.424 1.598 ( 1.392 3.437 4.241) 5.634 1.719 ( 4.439 -7.938 4.332) 10.074 2.075 ( 3.832 4.312 1.042) 5.862 2.139 ( -3.144 -1.480 -1.385) 3.741 2.332 ( -2.786 0.965 6.743) 7.360 2.361 ( -4.390 -2.245 5.346) 7.272 2.854 ( -7.753 6.269 0.123) 9.971 2.953 ( -7.169 -2.765 -0.762) 7.721 3.605 ( 2.813 7.628 -3.443) 8.829 3.673 ( 1.699 0.146 -1.953) 2.592 3.953 ( 0.073 0.593 12.757) 12.771 4.015 ( -2.858 -5.023 14.649) 15.748 4.305 ( -11.868 9.660 -3.056) 15.605 4.507 ( -11.956 -10.196 -2.140) 15.858 5.038 ( 1.614 3.445 4.211) 5.675 5.121 ( 0.824 -4.608 3.157) 5.646 5.225 ( 2.184 2.733 11.181) 11.715 5.324 ( 1.542 -6.714 10.234) 12.336 6.235 ( -0.661 11.827 -0.467) 11.855 6.440 ( -5.475 -8.282 -1.061) 9.985 7.812 ( 0.629 9.276 -4.015) 10.127 7.996 ( -3.167 -7.925 -4.296) 9.555 8.657 ( 2.008 1.544 -8.957) 9.308 8.707 ( 1.627 -3.637 -9.417) 10.226 9.011 ( 0.200 1.258 3.904) 4.106 9.024 ( 0.136 0.048 4.283) 4.286 9.892 ( 0.238 1.280 2.114) 2.483 9.927 ( -1.199 -2.219 5.231) 5.808 17.031 ( 0.017 9.536 -2.374) 9.827 17.213 ( -4.720 -8.316 -2.845) 9.976 18.083 ( -3.886 2.981 -4.370) 6.564 18.158 ( -5.035 -4.287 -6.522) 9.288 ======================= Grid point 67 (30/105) ======================= q-point: ( 0.44 0.40 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 13.030 4.969 -1.296) 14.006 1.372 ( 8.626 -2.504 -2.080) 9.220 1.508 ( 0.187 1.784 -0.545) 1.875 1.560 ( -1.639 -2.824 -1.559) 3.618 1.713 ( 10.069 5.476 3.158) 11.889 1.810 ( 3.135 -3.422 3.240) 5.660 2.050 ( -3.399 1.064 -3.034) 4.679 2.093 ( -3.452 -2.310 -2.286) 4.742 2.299 ( 1.179 2.746 7.506) 8.079 2.334 ( -0.043 0.082 8.278) 8.279 2.716 ( -3.156 2.188 0.778) 3.918 2.791 ( -8.285 -3.815 0.608) 9.141 3.665 ( 4.137 5.585 -6.729) 9.674 3.734 ( 1.742 -1.360 -5.177) 5.629 3.850 ( -4.713 3.400 6.118) 8.438 3.919 ( -7.035 -2.938 7.741) 10.865 4.226 ( 2.705 3.054 9.323) 10.176 4.324 ( -6.757 -6.154 7.547) 11.853 5.063 ( 1.409 1.305 8.206) 8.427 5.099 ( -1.998 -2.206 7.862) 8.407 5.293 ( 3.513 0.578 6.543) 7.449 5.338 ( -0.716 -3.644 6.615) 7.587 6.263 ( 3.089 6.034 -1.272) 6.897 6.341 ( -4.525 -1.487 -1.404) 4.966 7.846 ( 2.812 3.187 -4.231) 5.997 7.918 ( -4.227 -3.585 -4.398) 7.075 8.695 ( 1.623 -0.104 -8.031) 8.194 8.716 ( -0.456 -2.384 -8.176) 8.529 9.018 ( 0.397 1.079 5.133) 5.260 9.024 ( -0.191 0.492 5.247) 5.274 9.898 ( 0.417 0.292 1.369) 1.461 9.909 ( -0.687 -0.749 2.367) 2.576 17.068 ( 3.103 3.466 -2.514) 5.288 17.135 ( -3.510 -3.051 -2.747) 5.401 18.030 ( -0.754 0.152 -3.217) 3.308 18.063 ( -3.799 -2.913 -3.921) 6.188 ======================= Grid point 90 (31/105) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.837 ( 0.000 0.000 18.934) 18.934 0.853 ( 0.000 0.000 19.548) 19.548 1.139 ( 0.000 0.000 -0.510) 0.510 1.202 ( 0.000 0.000 -11.916) 11.916 1.311 ( 0.000 0.000 26.388) 26.388 1.815 ( 0.000 0.000 7.733) 7.733 1.919 ( 0.000 0.000 4.653) 4.653 2.421 ( 0.000 0.000 0.060) 0.060 2.570 ( 0.000 0.000 7.060) 7.060 2.716 ( 0.000 0.000 -3.975) 3.975 2.925 ( 0.000 0.000 -3.656) 3.656 3.152 ( 0.000 0.000 -1.790) 1.790 3.383 ( 0.000 0.000 11.077) 11.077 3.781 ( 0.000 0.000 24.796) 24.796 3.930 ( 0.000 0.000 3.732) 3.732 4.517 ( 0.000 0.000 -4.659) 4.659 4.565 ( 0.000 0.000 -4.385) 4.385 4.748 ( 0.000 0.000 -3.787) 3.787 5.027 ( 0.000 0.000 22.277) 22.277 5.090 ( 0.000 0.000 17.187) 17.187 5.561 ( 0.000 0.000 5.366) 5.366 5.682 ( 0.000 0.000 11.961) 11.961 6.123 ( 0.000 0.000 0.090) 0.090 7.095 ( 0.000 0.000 -3.112) 3.112 7.492 ( 0.000 0.000 -2.786) 2.786 8.034 ( 0.000 0.000 -1.991) 1.991 8.157 ( 0.000 0.000 -2.448) 2.448 8.219 ( 0.000 0.000 -17.570) 17.570 8.905 ( 0.000 0.000 -3.687) 3.687 9.057 ( 0.000 0.000 1.725) 1.725 9.859 ( 0.000 0.000 1.016) 1.016 10.995 ( 0.000 0.000 -4.866) 4.866 16.444 ( 0.000 0.000 0.745) 0.745 17.376 ( 0.000 0.000 -6.691) 6.691 17.703 ( 0.000 0.000 -1.228) 1.228 18.046 ( 0.000 0.000 -6.697) 6.697 ======================= Grid point 91 (32/105) ======================= q-point: ( 0.11 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.822 ( 0.315 0.000 18.144) 18.146 0.939 ( 9.416 0.000 15.473) 18.113 1.181 ( 4.113 0.000 -1.188) 4.282 1.229 ( 0.615 0.000 -8.891) 8.912 1.463 ( 11.760 0.000 20.113) 23.298 1.844 ( 3.404 0.000 6.708) 7.522 1.942 ( 2.234 0.000 4.723) 5.224 2.381 ( -4.011 0.000 0.186) 4.016 2.538 ( -3.161 0.000 6.558) 7.280 2.686 ( -3.044 0.000 -1.573) 3.426 2.918 ( -0.709 0.000 -2.957) 3.041 3.015 ( -9.748 0.000 0.903) 9.790 3.369 ( -1.063 0.000 7.722) 7.795 3.789 ( -4.210 0.000 3.396) 5.409 3.961 ( 7.034 0.000 20.421) 21.599 4.439 ( -10.177 0.000 -4.185) 11.004 4.711 ( 15.217 0.000 -4.419) 15.846 4.801 ( 0.940 0.000 -4.948) 5.036 4.935 ( -7.120 0.000 18.270) 19.609 5.114 ( 2.582 0.000 17.124) 17.318 5.588 ( 2.882 0.000 5.594) 6.293 5.657 ( -2.573 0.000 13.142) 13.392 6.079 ( -4.249 0.000 4.455) 6.156 7.020 ( -7.431 0.000 -3.153) 8.072 7.449 ( -2.435 0.000 -2.306) 3.354 8.014 ( -0.275 0.000 -3.736) 3.746 8.285 ( 4.542 0.000 -14.948) 15.623 8.300 ( 11.392 0.000 -7.117) 13.433 8.923 ( 1.789 0.000 -3.147) 3.619 9.054 ( -0.305 0.000 1.897) 1.921 9.855 ( -0.345 0.000 0.633) 0.721 10.784 ( -17.437 0.000 3.108) 17.712 16.479 ( 3.490 0.000 0.324) 3.505 17.476 ( 3.370 0.000 -11.287) 11.780 17.779 ( 9.263 0.000 -5.547) 10.797 18.025 ( -1.989 0.000 -6.143) 6.457 ======================= Grid point 92 (33/105) ======================= q-point: ( 0.22 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 10.454 0.000 9.796) 14.326 1.164 ( 12.295 0.000 9.453) 15.509 1.189 ( -3.488 0.000 -0.696) 3.556 1.287 ( 6.049 0.000 -2.779) 6.657 1.663 ( 6.785 0.000 7.583) 10.175 1.959 ( 7.783 0.000 8.845) 11.781 2.001 ( 3.365 0.000 4.798) 5.860 2.268 ( -7.175 0.000 0.500) 7.193 2.448 ( -5.822 0.000 5.904) 8.292 2.601 ( -5.078 0.000 3.260) 6.034 2.850 ( -6.490 0.000 -3.774) 7.507 2.898 ( -1.206 0.000 -1.445) 1.883 3.349 ( -0.880 0.000 4.734) 4.815 3.692 ( -3.395 0.000 -1.081) 3.563 4.147 ( 10.684 0.000 24.782) 26.987 4.197 ( -14.062 0.000 -5.336) 15.041 4.614 ( -15.515 0.000 2.427) 15.704 4.906 ( 0.692 0.000 4.512) 4.565 4.973 ( 9.453 0.000 -1.838) 9.630 5.207 ( 7.116 0.000 14.813) 16.433 5.579 ( -5.189 0.000 13.855) 14.795 5.685 ( 7.078 0.000 6.229) 9.429 5.968 ( -6.556 0.000 12.114) 13.774 6.820 ( -12.104 0.000 -1.484) 12.194 7.440 ( 1.771 0.000 -3.449) 3.877 8.031 ( 0.796 0.000 -5.462) 5.520 8.362 ( 3.572 0.000 -12.009) 12.529 8.515 ( 9.237 0.000 -10.772) 14.190 8.972 ( 2.831 0.000 -1.426) 3.170 9.046 ( -0.529 0.000 2.318) 2.378 9.849 ( -0.046 0.000 -0.298) 0.301 10.442 ( -15.511 0.000 8.199) 17.545 16.580 ( 6.551 0.000 -0.801) 6.600 17.440 ( -5.309 0.000 -8.097) 9.682 17.976 ( 7.524 0.000 -12.461) 14.556 17.981 ( -2.086 0.000 -4.991) 5.409 ======================= Grid point 93 (34/105) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 1.691 0.000 3.363) 3.764 1.271 ( 14.873 0.000 3.749) 15.338 1.384 ( 5.133 0.000 -6.693) 8.434 1.401 ( 8.547 0.000 7.235) 11.198 1.726 ( 0.217 0.000 2.064) 2.076 2.044 ( -0.747 0.000 4.336) 4.399 2.090 ( 3.547 0.000 6.026) 6.992 2.117 ( -7.127 0.000 1.493) 7.282 2.328 ( -4.847 0.000 5.495) 7.327 2.498 ( -5.252 0.000 4.094) 6.660 2.777 ( -0.160 0.000 -1.667) 1.675 2.876 ( -0.766 0.000 0.327) 0.833 3.331 ( -0.694 0.000 -0.644) 0.947 3.695 ( 3.855 0.000 0.468) 3.883 3.885 ( -17.037 0.000 -7.819) 18.745 4.302 ( -14.948 0.000 0.785) 14.969 4.369 ( 11.521 0.000 24.592) 27.157 4.884 ( -3.203 0.000 7.560) 8.210 5.101 ( 4.908 0.000 1.688) 5.190 5.370 ( 8.446 0.000 13.384) 15.826 5.457 ( -6.865 0.000 11.619) 13.496 5.829 ( -7.297 0.000 16.434) 17.982 5.863 ( 10.461 0.000 6.035) 12.077 6.567 ( -12.904 0.000 1.643) 13.008 7.519 ( 6.066 0.000 -4.921) 7.811 7.996 ( -4.798 0.000 -7.439) 8.852 8.453 ( 5.796 0.000 -9.115) 10.802 8.645 ( 3.708 0.000 -10.678) 11.303 9.021 ( 1.889 0.000 1.014) 2.144 9.036 ( -0.293 0.000 2.807) 2.822 9.861 ( 1.400 0.000 -0.948) 1.691 10.185 ( -10.564 0.000 6.428) 12.365 16.733 ( 8.792 0.000 -2.297) 9.087 17.301 ( -8.393 0.000 -6.454) 10.587 17.956 ( -0.216 0.000 -4.304) 4.310 18.050 ( 0.484 0.000 -10.400) 10.412 ======================= Grid point 94 (35/105) ======================= q-point: ( 0.44 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 8.660 0.000 1.146) 8.735 1.356 ( -6.825 0.000 -4.144) 7.984 1.573 ( 7.013 0.000 3.518) 7.845 1.594 ( 14.412 0.000 1.213) 14.463 1.698 ( -1.227 0.000 3.895) 4.083 1.911 ( -12.249 0.000 4.299) 12.981 2.033 ( -0.058 0.000 0.963) 0.965 2.082 ( -3.184 0.000 0.907) 3.311 2.316 ( 2.941 0.000 4.403) 5.295 2.398 ( -4.776 0.000 3.670) 6.023 2.827 ( 3.439 0.000 2.940) 4.525 2.866 ( -0.652 0.000 2.413) 2.499 3.360 ( 5.123 0.000 -6.205) 8.047 3.560 ( -14.457 0.000 -8.779) 16.914 3.828 ( 8.985 0.000 1.106) 9.053 4.036 ( -11.924 0.000 0.826) 11.953 4.592 ( 10.628 0.000 21.508) 23.991 4.776 ( -7.626 0.000 14.930) 16.764 5.200 ( 5.378 0.000 3.339) 6.330 5.320 ( -6.717 0.000 7.066) 9.749 5.531 ( 7.849 0.000 15.372) 17.260 5.683 ( -7.501 0.000 16.877) 18.468 6.083 ( 11.539 0.000 5.402) 12.741 6.318 ( -12.199 0.000 4.186) 12.897 7.671 ( 8.928 0.000 -6.327) 10.943 7.854 ( -8.904 0.000 -7.484) 11.631 8.575 ( 5.844 0.000 -8.316) 10.164 8.659 ( -2.162 0.000 -9.226) 9.476 9.038 ( 0.352 0.000 3.048) 3.068 9.042 ( 0.220 0.000 2.668) 2.677 9.911 ( 3.797 0.000 -0.026) 3.797 10.015 ( -6.774 0.000 2.831) 7.341 16.921 ( 9.927 0.000 -3.825) 10.638 17.118 ( -9.811 0.000 -5.196) 11.103 17.975 ( 2.006 0.000 -4.919) 5.312 18.024 ( -2.499 0.000 -7.095) 7.522 ======================= Grid point 99 (36/105) ======================= q-point: ( 0.00 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 0.000 -6.939 19.719) 20.904 0.952 ( 0.000 6.778 14.761) 16.243 1.101 ( 0.000 -6.466 -7.351) 9.790 1.303 ( 0.000 11.643 -4.060) 12.330 1.492 ( 0.000 13.563 22.613) 26.368 1.794 ( 0.000 -0.696 5.215) 5.262 1.966 ( 0.000 2.080 6.932) 7.237 2.237 ( 0.000 -14.875 -0.569) 14.886 2.577 ( 0.000 0.659 6.518) 6.551 2.693 ( 0.000 -2.825 0.302) 2.841 2.943 ( 0.000 1.556 -3.428) 3.765 3.131 ( 0.000 -2.220 -1.931) 2.942 3.459 ( 0.000 7.139 8.316) 10.960 3.820 ( 0.000 3.871 19.494) 19.874 3.883 ( 0.000 -3.737 6.823) 7.779 4.462 ( 0.000 -7.028 2.221) 7.370 4.666 ( 0.000 7.446 -7.412) 10.506 4.771 ( 0.000 1.757 -3.863) 4.244 4.884 ( 0.000 -2.812 13.832) 14.115 5.289 ( 0.000 10.594 19.556) 22.241 5.437 ( 0.000 -10.072 2.310) 10.334 5.682 ( 0.000 -1.436 15.837) 15.902 6.221 ( 0.000 8.948 -0.651) 8.972 6.958 ( 0.000 -11.201 -2.434) 11.463 7.600 ( 0.000 8.440 -3.439) 9.114 8.074 ( 0.000 -6.089 -6.259) 8.732 8.119 ( 0.000 6.723 -6.203) 9.147 8.262 ( 0.000 2.028 -13.029) 13.186 8.931 ( 0.000 2.362 -3.678) 4.371 9.055 ( 0.000 -0.413 0.895) 0.986 9.897 ( 0.000 3.949 2.307) 4.574 10.703 ( 0.000 -22.635 5.040) 23.189 16.857 ( 0.000 30.525 -15.555) 34.259 17.387 ( 0.000 0.990 -7.526) 7.590 17.704 ( 0.000 0.518 -1.293) 1.393 18.020 ( 0.000 -2.823 -7.289) 7.816 ======================= Grid point 100 (37/105) ======================= q-point: ( 0.11 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 8.583 -6.735 15.552) 18.997 0.924 ( -0.223 7.710 16.525) 18.236 1.084 ( -0.347 -8.300 -6.806) 10.739 1.325 ( 1.118 7.165 -1.979) 7.517 1.591 ( 7.244 9.152 17.015) 20.634 1.820 ( 3.305 0.561 5.570) 6.501 1.980 ( 1.071 -0.832 7.659) 7.778 2.223 ( -1.293 -11.257 -1.925) 11.493 2.548 ( -2.768 1.047 6.212) 6.881 2.656 ( -3.318 -2.666 1.633) 4.559 2.932 ( -1.369 1.878 -2.176) 3.184 3.074 ( -4.519 2.343 -1.959) 5.455 3.423 ( -2.091 5.982 6.728) 9.242 3.779 ( -5.527 -1.452 0.139) 5.716 3.974 ( 9.428 2.306 23.266) 25.210 4.525 ( -10.021 6.190 -4.249) 12.522 4.594 ( 8.538 -9.917 4.586) 13.866 4.814 ( 0.052 -0.116 -5.925) 5.926 4.877 ( 0.210 -0.356 9.464) 9.473 5.209 ( -4.472 3.717 12.415) 13.709 5.490 ( 3.494 -4.785 9.254) 10.988 5.675 ( -0.711 -0.824 15.621) 15.658 6.184 ( -3.574 9.401 2.488) 10.360 6.898 ( -5.791 -10.266 -1.877) 11.935 7.557 ( -3.074 8.866 -3.453) 9.999 8.026 ( -1.044 -0.779 -5.480) 5.633 8.262 ( 8.457 -0.223 -11.088) 13.947 8.320 ( 5.604 0.812 -10.767) 12.165 8.945 ( 1.415 2.042 -3.082) 3.959 9.054 ( -0.057 -0.219 1.061) 1.085 9.891 ( -0.535 3.736 1.886) 4.219 10.575 ( -11.135 -17.014 7.425) 21.647 16.761 ( -5.100 22.058 -7.018) 23.703 17.454 ( 0.227 -2.514 -10.838) 11.128 17.801 ( 10.013 2.447 -7.079) 12.504 18.014 ( -0.756 -1.269 -6.865) 7.022 ======================= Grid point 101 (38/105) ======================= q-point: ( 0.22 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 7.173 1.392 6.955) 10.088 1.047 ( 7.256 -3.528 5.051) 9.519 1.110 ( 6.834 -7.625 6.106) 11.922 1.362 ( 3.435 3.802 -0.387) 5.139 1.689 ( 2.336 0.648 6.538) 6.973 1.939 ( 7.642 2.432 7.373) 10.894 1.988 ( -0.716 -7.711 6.921) 10.386 2.193 ( -1.697 -2.401 -1.662) 3.377 2.476 ( -4.185 2.433 5.730) 7.502 2.581 ( -3.795 -1.783 3.800) 5.659 2.872 ( -4.817 3.460 -0.220) 5.935 2.990 ( -3.682 4.648 -3.521) 6.896 3.398 ( -0.612 5.369 2.775) 6.074 3.678 ( -3.382 -1.398 -1.365) 3.905 4.179 ( 10.730 3.323 24.711) 27.144 4.275 ( -14.514 6.772 -5.679) 16.993 4.566 ( -12.621 -4.517 6.230) 14.782 4.825 ( 2.039 -8.660 2.114) 9.145 4.936 ( 5.363 -0.764 -0.960) 5.502 5.205 ( 3.711 -1.989 8.859) 9.809 5.534 ( -0.084 -1.691 15.643) 15.734 5.680 ( 2.370 -1.195 13.347) 13.608 6.094 ( -4.940 10.540 7.392) 13.789 6.744 ( -9.365 -7.096 -0.343) 11.755 7.521 ( 0.026 7.665 -4.124) 8.704 8.022 ( -0.371 -1.740 -6.376) 6.620 8.368 ( 3.866 0.523 -11.785) 12.414 8.479 ( 8.030 -3.022 -10.121) 13.269 8.984 ( 2.325 1.350 -1.258) 2.968 9.055 ( 0.293 0.546 1.433) 1.561 9.879 ( -0.500 3.060 0.805) 3.204 10.338 ( -11.554 -9.064 8.383) 16.910 16.726 ( 1.511 12.749 -2.991) 13.182 17.384 ( -5.767 -5.448 -7.636) 11.012 17.981 ( 5.750 0.479 -11.518) 12.883 17.989 ( -1.252 0.611 -6.199) 6.354 ======================= Grid point 102 (39/105) ======================= q-point: ( 0.33 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 3.971 -1.804 2.181) 4.877 1.241 ( 11.528 -0.368 1.008) 11.578 1.342 ( 12.601 -4.319 6.226) 14.704 1.460 ( 5.982 3.746 -2.277) 7.417 1.698 ( -1.097 -2.532 4.409) 5.202 1.955 ( -1.793 -8.831 2.681) 9.402 2.066 ( 3.154 2.170 3.733) 5.347 2.139 ( -3.252 0.044 1.650) 3.647 2.396 ( -3.767 4.738 5.600) 8.246 2.515 ( -3.132 0.736 6.082) 6.880 2.769 ( -3.898 1.678 0.064) 4.244 2.926 ( -2.879 2.429 -0.985) 3.894 3.385 ( -0.622 5.136 -2.806) 5.886 3.673 ( 2.166 -2.106 -1.190) 3.247 3.958 ( -16.081 6.420 -5.854) 18.278 4.280 ( -14.166 -2.037 0.879) 14.339 4.394 ( 10.597 2.570 24.492) 26.809 4.823 ( -2.087 -6.556 11.794) 13.654 5.044 ( 5.107 -3.336 -0.944) 6.173 5.282 ( 1.895 -7.140 4.891) 8.860 5.512 ( 0.008 3.896 18.906) 19.304 5.741 ( 1.297 -3.927 16.740) 17.243 6.033 ( 0.577 10.930 5.989) 12.476 6.543 ( -10.616 -2.865 1.718) 11.129 7.565 ( 4.339 4.756 -5.126) 8.229 7.974 ( -4.863 -2.661 -7.632) 9.433 8.454 ( 5.006 0.221 -9.150) 10.432 8.595 ( 3.445 -4.284 -9.866) 11.294 9.026 ( 1.779 1.236 1.208) 2.480 9.067 ( 0.803 1.737 1.967) 2.745 9.879 ( 0.645 1.844 -0.219) 1.965 10.137 ( -8.624 -4.342 5.916) 11.323 16.804 ( 5.846 6.506 -2.938) 9.227 17.253 ( -7.217 -4.593 -6.129) 10.523 17.959 ( -0.912 0.377 -4.581) 4.686 18.035 ( -0.185 -1.397 -9.631) 9.734 ======================= Grid point 103 (40/105) ======================= q-point: ( 0.44 0.20 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.198 ( 9.427 1.949 -0.205) 9.629 1.349 ( -2.952 -0.513 -2.702) 4.035 1.525 ( 6.485 -2.725 0.861) 7.086 1.608 ( 1.684 -2.235 -1.025) 2.980 1.701 ( 8.160 2.600 5.852) 10.373 1.915 ( -7.311 0.226 4.093) 8.382 2.010 ( 1.009 -1.007 -0.531) 1.521 2.110 ( -4.512 0.102 1.086) 4.642 2.357 ( 1.420 4.261 5.795) 7.332 2.432 ( -4.911 3.688 5.364) 8.154 2.779 ( 4.218 -3.459 2.943) 6.198 2.866 ( -3.622 -1.059 1.977) 4.260 3.408 ( 4.142 4.221 -6.990) 9.156 3.576 ( -12.022 0.989 -8.898) 14.989 3.851 ( 6.389 2.400 1.070) 6.908 4.031 ( -10.972 -0.681 0.549) 11.007 4.592 ( 9.068 0.081 22.484) 24.244 4.743 ( -5.987 -3.220 17.747) 19.004 5.144 ( 5.191 -4.025 0.827) 6.620 5.245 ( -4.515 -6.033 2.808) 8.041 5.575 ( 5.448 3.286 19.413) 20.429 5.689 ( -5.307 0.076 19.589) 20.296 6.139 ( 8.697 5.129 3.465) 10.675 6.333 ( -10.397 0.956 3.028) 10.871 7.685 ( 7.409 1.471 -6.292) 9.830 7.842 ( -7.881 -1.310 -7.392) 10.885 8.553 ( 4.487 -1.765 -8.207) 9.518 8.615 ( -1.350 -3.741 -8.692) 9.559 9.057 ( 1.375 2.031 2.587) 3.565 9.075 ( -0.270 2.281 2.783) 3.609 9.912 ( 2.886 0.190 0.131) 2.895 9.996 ( -5.655 -1.710 2.511) 6.419 16.942 ( 7.810 2.069 -3.962) 8.999 17.101 ( -8.008 -1.634 -5.099) 9.634 17.962 ( 1.283 -1.023 -4.648) 4.930 18.003 ( -2.418 -1.869 -6.483) 7.167 ======================= Grid point 108 (41/105) ======================= q-point: ( 0.00 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 0.000 2.679 11.234) 11.549 0.827 ( 0.000 -10.892 -0.137) 10.893 1.252 ( 0.000 13.094 9.800) 16.355 1.425 ( 0.000 -1.485 2.040) 2.523 1.759 ( 0.000 12.072 18.356) 21.970 1.808 ( 0.000 2.589 0.157) 2.594 1.940 ( 0.000 -5.241 12.293) 13.364 1.945 ( 0.000 -11.894 -1.784) 12.027 2.596 ( 0.000 1.264 5.208) 5.359 2.632 ( 0.000 -2.546 3.590) 4.402 2.989 ( 0.000 3.169 -2.691) 4.158 3.065 ( 0.000 -4.049 -2.037) 4.532 3.620 ( 0.000 7.981 3.665) 8.782 3.763 ( 0.000 -6.339 0.606) 6.367 3.985 ( 0.000 10.831 20.876) 23.518 4.239 ( 0.000 -13.466 13.822) 19.297 4.772 ( 0.000 2.878 -5.430) 6.146 4.796 ( 0.000 0.301 -4.358) 4.369 4.975 ( 0.000 9.926 1.785) 10.085 5.207 ( 0.000 -12.315 0.304) 12.319 5.479 ( 0.000 8.268 19.474) 21.156 5.615 ( 0.000 -5.208 18.463) 19.183 6.444 ( 0.000 12.655 -1.100) 12.703 6.707 ( 0.000 -13.323 -1.620) 13.422 7.775 ( 0.000 8.594 -4.467) 9.685 7.937 ( 0.000 -7.556 -5.666) 9.445 8.235 ( 0.000 4.119 -10.267) 11.063 8.279 ( 0.000 -0.474 -11.787) 11.797 8.987 ( 0.000 2.882 -2.996) 4.157 9.034 ( 0.000 -1.721 -1.125) 2.057 10.027 ( 0.000 9.435 5.733) 11.040 10.289 ( 0.000 -17.156 8.920) 19.336 17.315 ( 0.000 12.054 -18.743) 22.285 17.403 ( 0.000 -0.084 -10.637) 10.637 17.766 ( 0.000 6.774 -4.524) 8.146 17.924 ( 0.000 -6.962 -8.252) 10.797 ======================= Grid point 109 (42/105) ======================= q-point: ( 0.11 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 6.493 0.312 10.614) 12.446 0.852 ( 2.556 -9.314 1.452) 9.767 1.189 ( -3.886 13.137 9.974) 16.946 1.383 ( -3.117 -3.518 3.927) 6.125 1.715 ( -1.659 3.700 7.761) 8.756 1.831 ( -4.112 -9.226 6.258) 11.882 1.923 ( 7.302 8.101 6.841) 12.874 2.071 ( 5.677 -5.950 2.674) 8.648 2.575 ( -2.032 1.484 5.311) 5.877 2.607 ( -2.335 -1.919 3.957) 4.980 2.990 ( -0.273 3.627 -2.143) 4.222 3.061 ( -0.702 -2.917 -2.194) 3.717 3.576 ( -2.923 7.981 2.783) 8.944 3.712 ( -4.248 -5.292 -0.459) 6.802 4.090 ( 8.983 9.471 21.461) 25.119 4.328 ( 7.240 -13.491 16.066) 22.193 4.677 ( -8.414 6.486 -7.219) 12.844 4.777 ( -4.332 -3.488 -6.609) 8.638 4.958 ( -0.816 7.556 2.775) 8.090 5.137 ( -4.709 -8.916 2.494) 10.387 5.513 ( 2.620 5.359 18.000) 18.963 5.619 ( 0.382 -4.460 17.865) 18.417 6.409 ( -3.297 12.430 0.995) 12.898 6.663 ( -4.135 -12.647 -0.235) 13.308 7.752 ( -1.859 10.023 -4.989) 11.349 7.936 ( -0.175 -7.684 -6.111) 9.819 8.291 ( 4.862 2.183 -10.809) 12.052 8.322 ( 3.945 -0.736 -11.093) 11.796 8.995 ( 0.840 2.630 -2.472) 3.706 9.038 ( 0.397 -1.508 -0.830) 1.767 10.012 ( -1.448 8.599 5.185) 10.145 10.242 ( -4.289 -14.597 8.512) 17.433 17.150 ( -10.047 14.941 -10.232) 20.709 17.362 ( -5.866 -7.075 -10.022) 13.598 17.878 ( 8.003 4.842 -9.405) 13.265 17.967 ( 2.846 -3.538 -8.662) 9.780 ======================= Grid point 110 (43/105) ======================= q-point: ( 0.22 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 7.377 -2.089 5.676) 9.539 0.951 ( 9.028 -6.599 7.586) 13.513 1.185 ( 4.466 10.543 6.131) 12.988 1.363 ( 2.136 -4.965 2.967) 6.166 1.694 ( -0.756 1.147 4.832) 5.024 1.780 ( -1.254 -8.411 4.313) 9.535 2.049 ( 5.035 6.300 4.974) 9.475 2.152 ( 2.185 -3.494 1.806) 4.499 2.521 ( -3.082 1.773 5.664) 6.687 2.549 ( -3.259 -1.283 4.991) 6.097 2.961 ( -3.074 4.498 -0.756) 5.500 3.023 ( -3.309 -1.186 -2.221) 4.158 3.534 ( -1.435 6.756 -0.792) 6.952 3.634 ( -2.859 -3.270 -1.899) 4.741 4.279 ( 8.293 6.497 23.245) 25.521 4.396 ( -7.439 -0.289 7.526) 10.586 4.481 ( -8.023 1.346 1.923) 8.359 4.628 ( -5.480 -9.599 -4.272) 11.850 4.971 ( 2.189 4.336 0.457) 4.878 5.098 ( 0.719 -7.419 2.391) 7.828 5.561 ( 1.932 3.519 18.928) 19.349 5.634 ( 1.378 -3.255 17.444) 17.798 6.327 ( -4.465 12.085 3.994) 13.488 6.560 ( -5.916 -10.841 1.816) 12.483 7.717 ( -1.419 11.057 -5.697) 12.519 7.923 ( -1.409 -8.420 -6.953) 11.011 8.386 ( 4.414 1.399 -10.723) 11.680 8.423 ( 5.501 -2.306 -9.867) 11.530 9.021 ( 1.802 2.069 -0.978) 2.912 9.053 ( 1.234 -0.899 0.013) 1.527 9.975 ( -2.092 6.581 3.687) 7.828 10.140 ( -5.606 -9.696 6.893) 13.152 17.001 ( -4.600 13.286 -5.486) 15.092 17.231 ( -6.262 -9.656 -6.710) 13.322 17.992 ( 2.675 0.500 -9.915) 10.282 17.997 ( 0.188 0.107 -8.050) 8.053 ======================= Grid point 111 (44/105) ======================= q-point: ( 0.33 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 9.602 3.036 2.366) 10.345 1.168 ( 10.753 -6.710 3.363) 13.114 1.354 ( 10.906 5.314 2.197) 12.329 1.464 ( 6.843 -3.900 -0.318) 7.882 1.682 ( 0.094 2.142 4.236) 4.748 1.780 ( 1.666 -7.490 2.140) 7.966 2.117 ( 1.559 2.364 2.744) 3.943 2.144 ( -3.289 -0.155 1.522) 3.627 2.464 ( -2.497 2.261 6.002) 6.883 2.502 ( -0.589 -1.671 7.485) 7.692 2.858 ( -7.117 5.573 0.208) 9.042 2.935 ( -5.379 -1.713 -0.813) 5.703 3.505 ( -1.410 6.037 -5.323) 8.171 3.610 ( -0.316 -4.284 -4.011) 5.877 4.104 ( -14.582 7.299 -2.266) 16.464 4.221 ( -13.290 -4.198 0.385) 13.943 4.480 ( 7.405 6.326 22.453) 24.474 4.646 ( 2.414 -9.710 17.322) 20.004 5.030 ( 3.365 2.170 -2.047) 4.497 5.128 ( 1.381 -7.211 -0.060) 7.342 5.593 ( 1.718 4.042 21.059) 21.512 5.669 ( 1.582 -3.567 19.786) 20.167 6.255 ( -2.264 10.682 3.592) 11.495 6.440 ( -5.982 -7.453 2.290) 9.827 7.704 ( 0.285 8.622 -6.076) 10.551 7.874 ( -3.426 -7.356 -7.323) 10.930 8.467 ( 3.664 1.236 -9.082) 9.871 8.512 ( 3.166 -3.407 -9.082) 10.204 9.061 ( 2.122 1.872 1.012) 3.005 9.085 ( 1.705 -0.194 1.405) 2.218 9.937 ( -1.516 4.014 1.787) 4.648 10.034 ( -4.825 -5.443 4.222) 8.410 16.962 ( 0.295 8.647 -4.133) 9.589 17.128 ( -4.223 -7.607 -5.262) 10.168 17.973 ( -1.787 1.078 -5.711) 6.081 18.002 ( -1.422 -1.733 -7.710) 8.030 ======================= Grid point 112 (45/105) ======================= q-point: ( 0.44 0.40 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 8.407 3.414 -2.148) 9.325 1.321 ( 3.051 -2.806 -2.383) 4.781 1.497 ( 2.804 0.576 -0.915) 3.005 1.540 ( -0.684 -3.301 -0.995) 3.515 1.782 ( 10.609 4.798 3.885) 12.275 1.879 ( 7.450 -4.211 3.539) 9.261 2.023 ( -7.524 2.595 0.395) 7.969 2.081 ( -6.041 -2.575 0.918) 6.631 2.455 ( 2.251 4.908 7.315) 9.092 2.509 ( -0.807 1.272 8.313) 8.449 2.738 ( -1.943 1.022 1.255) 2.529 2.812 ( -6.695 -4.255 1.385) 8.053 3.502 ( 1.690 4.586 -8.277) 9.612 3.571 ( -4.090 -1.946 -8.856) 9.947 3.923 ( -1.893 4.387 0.454) 4.799 3.999 ( -8.267 -2.756 0.094) 8.714 4.605 ( 4.813 1.585 24.186) 24.711 4.663 ( -0.974 -4.071 22.709) 23.092 5.092 ( 2.737 -0.522 -2.427) 3.696 5.132 ( -1.051 -4.355 -1.559) 4.744 5.636 ( 2.466 2.593 22.575) 22.857 5.676 ( -1.083 -1.371 22.536) 22.604 6.254 ( 2.188 5.410 1.438) 6.010 6.329 ( -5.001 -1.850 1.442) 5.524 7.732 ( 2.479 3.125 -6.428) 7.565 7.798 ( -3.921 -3.046 -6.960) 8.549 8.525 ( 2.103 -0.520 -8.152) 8.435 8.545 ( 0.242 -2.543 -8.237) 8.624 9.098 ( 1.387 1.625 2.560) 3.334 9.109 ( 0.449 0.726 2.730) 2.860 9.924 ( 0.378 1.088 0.701) 1.349 9.956 ( -2.885 -2.038 1.656) 3.901 16.996 ( 2.677 3.059 -4.334) 5.942 17.056 ( -3.276 -2.796 -4.790) 6.442 17.947 ( -0.391 -0.133 -4.466) 4.485 17.963 ( -1.839 -1.676 -5.215) 5.778 ======================= Grid point 135 (46/105) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 0.000 -7.151) 7.151 1.071 ( 0.000 0.000 0.424) 0.424 1.236 ( 0.000 0.000 17.631) 17.631 1.266 ( 0.000 0.000 16.037) 16.037 1.768 ( 0.000 0.000 17.723) 17.723 1.985 ( 0.000 0.000 8.333) 8.333 2.004 ( 0.000 0.000 3.440) 3.440 2.432 ( 0.000 0.000 0.788) 0.788 2.659 ( 0.000 0.000 -1.386) 1.386 2.705 ( 0.000 0.000 5.706) 5.706 2.838 ( 0.000 0.000 -4.509) 4.509 3.103 ( 0.000 0.000 -2.922) 2.922 3.617 ( 0.000 0.000 11.542) 11.542 3.860 ( 0.000 0.000 -1.373) 1.373 4.422 ( 0.000 0.000 -4.089) 4.089 4.455 ( 0.000 0.000 -6.251) 6.251 4.460 ( 0.000 0.000 31.418) 31.418 4.654 ( 0.000 0.000 -5.354) 5.354 5.493 ( 0.000 0.000 21.719) 21.719 5.498 ( 0.000 0.000 21.698) 21.698 5.684 ( 0.000 0.000 -9.872) 9.872 5.697 ( 0.000 0.000 7.738) 7.738 6.343 ( 0.000 0.000 17.653) 17.653 7.006 ( 0.000 0.000 -5.728) 5.728 7.438 ( 0.000 0.000 -2.132) 2.132 7.855 ( 0.000 0.000 -16.329) 16.329 7.999 ( 0.000 0.000 -1.138) 1.138 8.117 ( 0.000 0.000 -1.375) 1.375 8.819 ( 0.000 0.000 -4.469) 4.469 9.064 ( 0.000 0.000 -1.270) 1.270 9.873 ( 0.000 0.000 0.485) 0.485 10.864 ( 0.000 0.000 -7.927) 7.927 16.469 ( 0.000 0.000 1.776) 1.776 17.221 ( 0.000 0.000 -8.199) 8.199 17.679 ( 0.000 0.000 -1.068) 1.068 17.911 ( 0.000 0.000 -6.110) 6.110 ======================= Grid point 136 (47/105) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 4.586 0.000 -6.878) 8.267 1.093 ( 2.230 0.000 -1.508) 2.692 1.189 ( -3.114 0.000 17.146) 17.427 1.317 ( 4.898 0.000 15.040) 15.817 1.815 ( 2.047 0.000 13.169) 13.327 2.017 ( 4.473 0.000 9.340) 10.356 2.028 ( 2.316 0.000 3.489) 4.188 2.391 ( -4.007 0.000 0.664) 4.061 2.653 ( -4.401 0.000 3.899) 5.880 2.657 ( -0.127 0.000 -0.426) 0.444 2.859 ( 1.356 0.000 -2.154) 2.545 3.013 ( -8.550 0.000 -1.157) 8.628 3.548 ( -5.767 0.000 8.935) 10.635 3.772 ( -5.981 0.000 -0.646) 6.016 4.334 ( -10.411 0.000 -5.919) 11.976 4.427 ( 5.204 0.000 12.148) 13.216 4.670 ( -1.209 0.000 -7.406) 7.504 4.719 ( 16.675 0.000 13.061) 21.181 5.235 ( -15.424 0.000 7.677) 17.229 5.489 ( -0.075 0.000 18.078) 18.078 5.764 ( 6.161 0.000 12.016) 13.504 5.844 ( 6.458 0.000 7.278) 9.730 6.303 ( -3.200 0.000 14.140) 14.497 6.968 ( -3.653 0.000 -0.771) 3.734 7.412 ( -1.845 0.000 -1.182) 2.192 7.859 ( 0.612 0.000 -12.474) 12.489 8.050 ( 4.378 0.000 -5.377) 6.934 8.191 ( 6.501 0.000 -3.791) 7.526 8.844 ( 2.545 0.000 -4.337) 5.029 9.065 ( 0.074 0.000 -1.070) 1.073 9.862 ( -1.057 0.000 0.152) 1.068 10.752 ( -10.366 0.000 -5.145) 11.572 16.494 ( 2.498 0.000 1.230) 2.785 17.252 ( 1.725 0.000 -10.334) 10.477 17.711 ( 3.438 0.000 -2.037) 3.996 17.901 ( -0.977 0.000 -5.623) 5.707 ======================= Grid point 137 (48/105) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( 1.230 0.000 -1.618) 2.033 1.153 ( 3.545 0.000 -5.481) 6.527 1.182 ( 4.106 0.000 10.126) 10.927 1.441 ( 7.069 0.000 12.258) 14.151 1.808 ( -1.677 0.000 6.706) 6.913 2.085 ( 2.960 0.000 3.177) 4.342 2.149 ( 6.647 0.000 8.454) 10.754 2.280 ( -6.895 0.000 0.566) 6.919 2.552 ( -5.480 0.000 3.865) 6.706 2.657 ( -0.152 0.000 2.813) 2.817 2.817 ( -9.081 0.000 -0.080) 9.081 2.877 ( 0.509 0.000 -0.251) 0.567 3.425 ( -6.424 0.000 2.206) 6.792 3.692 ( -1.520 0.000 2.043) 2.546 4.070 ( -16.082 0.000 -7.009) 17.543 4.525 ( -12.925 0.000 -7.758) 15.075 4.575 ( 8.665 0.000 10.709) 13.775 5.012 ( 11.678 0.000 10.796) 15.904 5.033 ( -4.541 0.000 4.263) 6.228 5.532 ( 5.118 0.000 15.930) 16.732 5.852 ( -5.229 0.000 10.387) 11.629 5.922 ( 9.524 0.000 16.633) 19.167 6.252 ( -2.026 0.000 13.856) 14.003 6.869 ( -6.127 0.000 8.253) 10.279 7.394 ( 0.499 0.000 -0.980) 1.100 7.868 ( -0.416 0.000 -10.439) 10.448 8.149 ( 5.494 0.000 -7.779) 9.524 8.333 ( 6.995 0.000 -7.171) 10.018 8.919 ( 4.785 0.000 -3.572) 5.971 9.067 ( 0.079 0.000 -0.537) 0.543 9.837 ( -1.188 0.000 -0.810) 1.438 10.505 ( -13.493 0.000 -1.391) 13.564 16.567 ( 4.849 0.000 -0.268) 4.856 17.241 ( -3.120 0.000 -10.565) 11.016 17.803 ( 4.938 0.000 -5.174) 7.152 17.879 ( -0.962 0.000 -4.581) 4.681 ======================= Grid point 138 (49/105) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 0.552 0.000 1.042) 1.179 1.220 ( 2.697 0.000 -8.532) 8.948 1.340 ( 11.081 0.000 2.774) 11.423 1.571 ( 5.264 0.000 7.999) 9.576 1.777 ( -1.034 0.000 3.689) 3.831 2.104 ( -3.315 0.000 1.639) 3.698 2.153 ( -3.938 0.000 1.934) 4.387 2.214 ( -0.661 0.000 5.740) 5.777 2.449 ( -4.202 0.000 5.960) 7.292 2.579 ( -6.451 0.000 3.613) 7.394 2.783 ( 4.829 0.000 2.135) 5.280 2.888 ( 0.878 0.000 0.806) 1.192 3.301 ( -5.619 0.000 -2.137) 6.012 3.717 ( 3.881 0.000 1.914) 4.327 3.717 ( -18.505 0.000 -8.321) 20.290 4.251 ( -13.244 0.000 -4.563) 14.008 4.741 ( 7.570 0.000 7.189) 10.439 4.985 ( -1.745 0.000 1.742) 2.466 5.186 ( 7.086 0.000 9.619) 11.947 5.688 ( 9.762 0.000 17.707) 20.220 5.695 ( -9.352 0.000 7.856) 12.214 6.130 ( 11.108 0.000 19.126) 22.118 6.191 ( -4.701 0.000 18.683) 19.266 6.730 ( -7.950 0.000 15.136) 17.097 7.439 ( 4.077 0.000 -2.575) 4.822 7.819 ( -4.679 0.000 -9.488) 10.579 8.271 ( 6.683 0.000 -8.244) 10.613 8.444 ( 3.710 0.000 -8.853) 9.599 9.015 ( 4.345 0.000 -1.653) 4.649 9.070 ( 0.297 0.000 0.167) 0.340 9.829 ( 0.834 0.000 -2.079) 2.240 10.246 ( -12.223 0.000 -0.426) 12.230 16.683 ( 6.795 0.000 -2.364) 7.195 17.140 ( -6.619 0.000 -8.802) 11.013 17.869 ( -0.005 0.000 -3.870) 3.870 17.877 ( 2.201 0.000 -6.283) 6.658 ======================= Grid point 139 (50/105) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 3.396 0.000 -1.861) 3.873 1.237 ( -1.424 0.000 -7.371) 7.507 1.561 ( 8.346 0.000 -3.694) 9.127 1.626 ( 0.178 0.000 1.128) 1.142 1.802 ( 5.403 0.000 6.035) 8.100 1.982 ( -9.127 0.000 3.155) 9.656 2.097 ( -0.478 0.000 4.474) 4.500 2.150 ( -4.396 0.000 5.099) 6.732 2.421 ( 1.272 0.000 5.720) 5.860 2.476 ( -3.972 0.000 3.973) 5.618 2.896 ( 4.480 0.000 3.538) 5.708 2.915 ( 1.435 0.000 2.187) 2.616 3.238 ( 0.921 0.000 -5.658) 5.732 3.388 ( -13.466 0.000 -7.766) 15.545 3.835 ( 7.731 0.000 -0.071) 7.731 4.016 ( -10.486 0.000 -2.198) 10.714 4.864 ( 4.889 0.000 3.394) 5.952 4.941 ( -2.948 0.000 1.493) 3.305 5.332 ( 8.113 0.000 8.804) 11.972 5.507 ( -9.343 0.000 7.666) 12.085 5.886 ( 9.793 0.000 20.125) 22.381 6.064 ( -7.928 0.000 20.884) 22.338 6.351 ( 10.923 0.000 19.949) 22.743 6.555 ( -9.625 0.000 18.849) 21.165 7.550 ( 6.823 0.000 -5.079) 8.506 7.695 ( -7.312 0.000 -7.592) 10.540 8.397 ( 5.474 0.000 -8.735) 10.308 8.468 ( -1.348 0.000 -9.120) 9.219 9.073 ( 1.381 0.000 0.227) 1.400 9.078 ( 0.428 0.000 0.668) 0.794 9.886 ( 5.118 0.000 -2.498) 5.695 10.031 ( -9.310 0.000 -1.438) 9.420 16.831 ( 7.980 0.000 -4.642) 9.232 16.992 ( -8.039 0.000 -6.809) 10.536 17.879 ( 0.836 0.000 -4.130) 4.213 17.893 ( -0.288 0.000 -5.279) 5.286 ======================= Grid point 144 (51/105) ======================= q-point: ( 0.00 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 -3.863 -3.111) 4.960 1.122 ( 0.000 -6.835 17.268) 18.571 1.232 ( 0.000 9.042 -2.418) 9.359 1.306 ( 0.000 6.911 15.829) 17.272 1.894 ( 0.000 9.738 15.790) 18.551 1.908 ( 0.000 -4.563 5.380) 7.055 2.089 ( 0.000 4.575 5.135) 6.877 2.258 ( 0.000 -13.809 2.460) 14.027 2.690 ( 0.000 0.844 -0.173) 0.862 2.698 ( 0.000 -0.574 5.008) 5.041 2.860 ( 0.000 2.145 -4.474) 4.962 3.081 ( 0.000 -2.285 -3.002) 3.773 3.647 ( 0.000 2.815 9.569) 9.974 3.842 ( 0.000 -1.830 -0.627) 1.934 4.406 ( 0.000 -3.135 24.072) 24.275 4.437 ( 0.000 1.079 -3.179) 3.358 4.522 ( 0.000 5.812 -6.391) 8.638 4.695 ( 0.000 2.410 -1.201) 2.693 5.271 ( 0.000 -9.781 21.469) 23.592 5.469 ( 0.000 -11.332 -0.042) 11.332 5.715 ( 0.000 9.846 20.266) 22.532 5.876 ( 0.000 7.267 2.408) 7.656 6.368 ( 0.000 2.939 14.845) 15.134 6.896 ( 0.000 -9.276 -3.621) 9.958 7.520 ( 0.000 6.554 -4.017) 7.687 7.830 ( 0.000 -2.445 -14.327) 14.534 8.034 ( 0.000 3.024 -2.279) 3.787 8.122 ( 0.000 0.288 -2.335) 2.352 8.845 ( 0.000 2.490 -4.423) 5.076 9.046 ( 0.000 -1.891 -1.761) 2.584 9.929 ( 0.000 5.705 0.839) 5.767 10.703 ( 0.000 -14.325 -3.997) 14.873 16.666 ( 0.000 16.740 -4.830) 17.423 17.214 ( 0.000 -0.887 -9.005) 9.049 17.681 ( 0.000 0.446 -0.896) 1.001 17.883 ( 0.000 -2.826 -5.720) 6.380 ======================= Grid point 145 (52/105) ======================= q-point: ( 0.11 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.854 -4.399 -2.418) 5.092 1.174 ( 3.521 -6.720 15.154) 16.947 1.248 ( 0.597 8.252 5.638) 10.012 1.287 ( 1.084 5.450 7.072) 8.994 1.861 ( -2.115 -0.451 8.707) 8.972 1.978 ( 4.903 3.509 8.772) 10.645 2.120 ( 2.617 3.206 6.199) 7.454 2.222 ( -3.110 -12.669 1.765) 13.164 2.658 ( -3.534 0.544 3.903) 5.293 2.676 ( -1.207 0.409 0.859) 1.537 2.878 ( 1.262 1.905 -2.678) 3.521 3.032 ( -4.697 0.678 -2.313) 5.279 3.576 ( -6.124 2.899 7.661) 10.228 3.758 ( -6.042 -1.383 -0.424) 6.213 4.387 ( -8.105 4.183 -3.854) 9.901 4.451 ( 4.795 2.360 9.623) 11.007 4.643 ( 7.875 -2.008 0.134) 8.128 4.701 ( 2.757 -1.721 3.855) 5.043 5.173 ( -9.013 -4.720 12.758) 16.318 5.408 ( -1.563 -7.511 10.133) 12.710 5.780 ( 5.222 3.675 16.394) 17.594 5.928 ( 2.400 4.172 8.408) 9.689 6.347 ( -1.433 4.718 12.258) 13.212 6.880 ( -1.797 -7.728 1.116) 8.013 7.485 ( -2.603 6.308 -3.201) 7.537 7.841 ( 0.844 -2.131 -12.255) 12.468 8.075 ( 3.670 2.260 -5.053) 6.641 8.182 ( 5.506 -0.787 -4.012) 6.858 8.867 ( 2.283 2.247 -4.231) 5.307 9.048 ( 0.297 -1.686 -1.583) 2.331 9.916 ( -1.264 5.474 0.535) 5.643 10.616 ( -8.133 -12.236 -2.462) 14.897 16.655 ( -0.448 13.951 -3.293) 14.341 17.230 ( 0.363 -2.409 -10.510) 10.789 17.718 ( 3.787 0.923 -2.206) 4.479 17.883 ( -0.099 -1.801 -5.527) 5.814 ======================= Grid point 146 (53/105) ======================= q-point: ( 0.22 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 2.660 -4.749 -2.197) 5.870 1.200 ( 1.932 1.708 10.762) 11.066 1.316 ( 3.471 5.805 -0.470) 6.780 1.360 ( 6.329 -4.336 9.379) 12.117 1.820 ( -1.645 -0.731 6.574) 6.816 2.071 ( 4.222 1.272 4.664) 6.419 2.104 ( -4.496 -11.354 4.610) 13.053 2.209 ( 1.351 0.879 2.821) 3.249 2.576 ( -4.263 2.187 3.599) 5.993 2.657 ( -0.482 -0.129 3.764) 3.797 2.875 ( -3.837 3.382 0.408) 5.131 2.929 ( -2.884 4.205 -2.352) 5.615 3.442 ( -6.859 2.357 1.291) 7.367 3.668 ( -2.550 -2.099 0.920) 3.429 4.146 ( -14.910 6.560 -6.595) 17.574 4.495 ( -12.289 -2.668 -7.628) 14.708 4.613 ( 7.756 3.210 10.977) 13.818 4.917 ( 9.732 -6.498 6.772) 13.520 5.048 ( -1.911 -0.093 10.046) 10.227 5.426 ( 2.562 -8.927 13.369) 16.278 5.882 ( 1.100 2.249 15.309) 15.512 5.948 ( 4.428 1.799 13.396) 14.223 6.323 ( -1.448 6.690 13.398) 15.045 6.818 ( -4.595 -5.071 8.968) 11.281 7.450 ( -0.486 5.388 -2.551) 5.981 7.846 ( -0.821 -2.573 -10.531) 10.872 8.164 ( 5.155 1.483 -7.366) 9.112 8.307 ( 6.315 -2.337 -6.744) 9.530 8.935 ( 4.370 1.585 -3.382) 5.749 9.059 ( 0.770 -0.887 -1.154) 1.647 9.884 ( -1.752 4.693 -0.364) 5.023 10.416 ( -11.190 -8.178 -0.424) 13.866 16.670 ( 2.157 9.258 -2.303) 9.781 17.198 ( -3.524 -4.256 -9.853) 11.296 17.810 ( 4.522 0.723 -5.247) 6.964 17.877 ( -0.500 -0.354 -4.819) 4.858 ======================= Grid point 147 (54/105) ======================= q-point: ( 0.33 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( 4.397 -2.584 -1.481) 5.311 1.274 ( 3.627 2.155 1.450) 4.461 1.391 ( 5.755 3.163 -1.975) 6.858 1.486 ( 5.233 -5.712 5.058) 9.252 1.803 ( -0.044 0.629 6.128) 6.161 2.024 ( -2.168 -9.178 4.499) 10.449 2.128 ( -0.909 1.791 1.846) 2.727 2.190 ( -2.063 -1.625 2.841) 3.869 2.502 ( -3.002 3.671 4.573) 6.588 2.641 ( -3.267 3.658 5.650) 7.482 2.781 ( -1.032 1.375 1.262) 2.133 2.917 ( -0.072 1.571 0.014) 1.572 3.320 ( -5.053 2.303 -3.337) 6.479 3.623 ( -5.483 -4.441 -3.890) 8.058 3.859 ( -9.789 8.335 -2.944) 13.190 4.227 ( -12.794 -2.289 -4.579) 13.780 4.773 ( 7.331 3.072 7.435) 10.884 4.987 ( -0.512 0.341 1.222) 1.368 5.120 ( 6.651 -5.586 12.213) 14.987 5.461 ( -0.586 -12.132 11.341) 16.617 5.875 ( 1.924 7.637 15.049) 16.985 6.110 ( 8.746 -1.589 19.668) 21.584 6.272 ( -3.308 7.005 16.475) 18.206 6.700 ( -7.206 -3.181 14.560) 16.554 7.474 ( 2.962 3.574 -3.388) 5.746 7.795 ( -4.372 -2.570 -9.324) 10.614 8.276 ( 5.918 0.560 -7.919) 9.902 8.409 ( 3.553 -3.071 -8.136) 9.394 9.024 ( 4.119 1.040 -1.456) 4.491 9.081 ( 1.467 0.679 -0.718) 1.769 9.860 ( -0.277 3.083 -1.641) 3.503 10.196 ( -10.574 -4.679 -0.239) 11.565 16.740 ( 4.762 5.235 -3.092) 7.723 17.103 ( -5.698 -3.575 -8.107) 10.534 17.868 ( -0.231 -0.081 -3.985) 3.992 17.873 ( 1.699 -0.327 -5.933) 6.180 ======================= Grid point 148 (55/105) ======================= q-point: ( 0.44 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 6.138 0.695 -2.568) 6.690 1.278 ( -3.260 2.571 -4.326) 5.996 1.529 ( 5.340 -4.208 -1.531) 6.969 1.558 ( 1.922 -3.814 -2.212) 4.809 1.834 ( 4.538 2.092 6.511) 8.208 1.992 ( -9.300 1.074 3.240) 9.907 2.053 ( 4.391 -2.490 4.711) 6.905 2.155 ( -3.931 -1.002 2.977) 5.032 2.474 ( 0.821 4.670 5.440) 7.216 2.536 ( -5.060 5.933 4.751) 9.132 2.847 ( 4.968 -3.981 3.414) 7.224 2.910 ( -1.129 -1.489 2.088) 2.802 3.269 ( 1.016 2.858 -6.429) 7.109 3.400 ( -11.850 0.712 -8.016) 14.324 3.854 ( 5.505 1.976 -0.273) 5.856 4.006 ( -9.490 -1.021 -2.287) 9.815 4.891 ( 4.541 2.659 3.962) 6.587 4.958 ( -2.353 1.900 2.040) 3.648 5.256 ( 7.009 -6.665 10.269) 14.107 5.389 ( -5.897 -9.490 9.394) 14.598 5.975 ( 7.181 6.710 19.507) 21.843 6.120 ( -6.504 4.300 21.598) 22.962 6.346 ( 9.618 -0.028 17.380) 19.864 6.537 ( -9.149 -1.961 17.352) 19.714 7.562 ( 5.643 1.226 -5.273) 7.820 7.685 ( -6.339 -1.084 -7.460) 9.850 8.383 ( 4.449 -1.128 -8.140) 9.345 8.437 ( -0.771 -2.657 -8.328) 8.775 9.086 ( 2.107 1.482 0.072) 2.577 9.104 ( 0.350 1.806 -0.053) 1.841 9.891 ( 3.746 0.603 -2.277) 4.425 10.010 ( -7.997 -1.990 -1.401) 8.359 16.851 ( 6.284 1.855 -4.697) 8.061 16.980 ( -6.554 -1.177 -6.437) 9.262 17.871 ( 0.525 -0.611 -3.906) 3.988 17.883 ( -0.366 -0.874 -4.848) 4.940 ======================= Grid point 153 (56/105) ======================= q-point: ( 0.00 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 -0.574 6.326) 6.352 0.961 ( 0.000 -6.491 14.679) 16.050 1.445 ( 0.000 8.602 -0.259) 8.606 1.471 ( 0.000 6.871 10.572) 12.608 1.830 ( 0.000 -1.226 2.156) 2.480 1.966 ( 0.000 -13.298 3.903) 13.859 2.074 ( 0.000 6.778 12.080) 13.852 2.144 ( 0.000 0.045 7.618) 7.618 2.687 ( 0.000 -0.386 3.486) 3.507 2.688 ( 0.000 -0.416 1.948) 1.992 2.923 ( 0.000 4.115 -3.706) 5.538 3.012 ( 0.000 -4.359 -3.085) 5.340 3.715 ( 0.000 3.688 5.365) 6.511 3.787 ( 0.000 -3.431 1.818) 3.883 4.389 ( 0.000 1.518 14.622) 14.701 4.434 ( 0.000 -1.784 3.558) 3.981 4.647 ( 0.000 5.602 -5.268) 7.690 4.713 ( 0.000 -0.966 -1.738) 1.988 5.157 ( 0.000 -0.421 15.533) 15.539 5.256 ( 0.000 -9.155 5.336) 10.596 5.878 ( 0.000 6.226 17.273) 18.360 5.948 ( 0.000 -0.299 10.995) 10.999 6.483 ( 0.000 8.592 6.486) 10.765 6.686 ( 0.000 -11.011 0.121) 11.012 7.653 ( 0.000 6.254 -6.918) 9.325 7.760 ( 0.000 -4.457 -10.452) 11.363 8.093 ( 0.000 2.347 -3.674) 4.360 8.121 ( 0.000 -0.557 -3.613) 3.656 8.912 ( 0.000 3.924 -3.990) 5.596 8.990 ( 0.000 -3.595 -2.923) 4.633 10.102 ( 0.000 11.541 1.425) 11.628 10.382 ( 0.000 -16.044 0.504) 16.052 16.994 ( 0.000 13.477 -11.944) 18.008 17.168 ( 0.000 -4.507 -11.295) 12.161 17.713 ( 0.000 3.182 -1.433) 3.490 17.802 ( 0.000 -4.972 -3.991) 6.376 ======================= Grid point 154 (57/105) ======================= q-point: ( 0.11 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 2.004 0.804 5.707) 6.102 1.006 ( 4.292 -7.513 12.691) 15.360 1.416 ( -4.003 7.648 10.540) 13.624 1.438 ( -0.965 5.614 1.394) 5.864 1.807 ( -1.669 -1.392 3.543) 4.157 1.922 ( -3.485 -12.486 4.701) 13.789 2.106 ( 2.403 6.039 8.312) 10.551 2.177 ( 2.505 -0.646 5.829) 6.377 2.667 ( -1.897 0.388 3.296) 3.823 2.674 ( -1.212 -0.300 2.784) 3.051 2.936 ( 0.959 3.768 -3.010) 4.917 3.009 ( -0.664 -2.893 -2.926) 4.168 3.650 ( -5.651 3.898 4.186) 8.040 3.717 ( -5.660 -2.725 1.078) 6.374 4.461 ( 2.904 3.311 5.104) 6.742 4.503 ( 2.344 0.899 -2.358) 3.445 4.613 ( 2.900 0.083 7.054) 7.628 4.657 ( -5.909 -2.671 -1.208) 6.596 5.126 ( -2.800 1.606 13.159) 13.549 5.237 ( -1.010 -8.329 8.946) 12.265 5.879 ( 1.074 5.044 15.539) 16.372 5.952 ( -0.075 -1.707 12.538) 12.654 6.494 ( 0.770 9.434 7.796) 12.262 6.695 ( 0.343 -10.200 4.172) 11.025 7.629 ( -1.955 7.450 -6.540) 10.104 7.763 ( 0.007 -5.619 -9.946) 11.424 8.125 ( 3.058 2.340 -4.981) 6.296 8.161 ( 3.807 -1.348 -4.653) 6.161 8.927 ( 1.658 3.572 -3.754) 5.441 8.998 ( 0.916 -3.239 -2.733) 4.336 10.079 ( -2.211 10.749 1.210) 11.041 10.335 ( -4.503 -14.368 0.701) 15.073 16.945 ( -3.805 13.069 -8.868) 16.245 17.142 ( -2.674 -6.769 -10.511) 12.785 17.757 ( 3.861 3.060 -3.285) 5.922 17.828 ( 2.071 -3.540 -4.836) 6.341 ======================= Grid point 155 (58/105) ======================= q-point: ( 0.22 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 4.461 3.478 3.623) 6.717 1.114 ( 6.055 -8.325 8.161) 13.136 1.366 ( 0.272 5.541 9.423) 10.935 1.424 ( -0.086 1.486 1.538) 2.141 1.783 ( -0.491 -1.074 4.800) 4.943 1.860 ( -2.243 -9.600 5.044) 11.074 2.149 ( 1.777 4.463 3.992) 6.246 2.212 ( 0.426 -1.434 3.024) 3.374 2.620 ( -2.667 1.880 3.701) 4.934 2.648 ( -1.177 -0.894 4.425) 4.665 2.940 ( -1.207 2.919 -1.267) 3.403 2.974 ( -2.779 -0.036 -2.489) 3.730 3.522 ( -6.714 4.975 -0.339) 8.363 3.612 ( -4.578 -3.654 -0.273) 5.864 4.292 ( -13.396 7.279 -6.962) 16.760 4.418 ( -12.915 -5.121 -7.764) 15.916 4.687 ( 8.782 4.109 11.384) 14.953 4.786 ( 10.003 -6.033 8.690) 14.559 5.080 ( -1.354 4.497 11.399) 12.329 5.230 ( 0.060 -9.679 11.449) 14.992 5.931 ( 3.348 2.374 16.004) 16.522 5.963 ( 2.553 -0.544 13.993) 14.235 6.492 ( -1.390 9.465 11.838) 15.220 6.677 ( -2.461 -8.602 10.297) 13.641 7.593 ( -1.409 8.298 -5.876) 10.265 7.751 ( -1.330 -6.868 -9.142) 11.511 8.204 ( 4.641 2.366 -6.721) 8.504 8.254 ( 5.058 -2.670 -6.409) 8.590 8.978 ( 3.413 2.586 -2.998) 5.227 9.028 ( 2.138 -2.156 -2.254) 3.781 10.020 ( -3.561 8.701 0.485) 9.414 10.218 ( -6.881 -10.645 0.681) 12.694 16.882 ( -2.030 10.850 -5.678) 12.413 17.074 ( -3.761 -8.030 -8.134) 12.033 17.832 ( 3.022 1.469 -5.354) 6.321 17.861 ( 0.955 -1.234 -5.208) 5.437 ======================= Grid point 156 (59/105) ======================= q-point: ( 0.33 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 6.228 4.934 1.157) 8.030 1.228 ( 5.157 -7.121 3.077) 9.315 1.416 ( 2.959 2.333 2.044) 4.287 1.454 ( 3.124 -0.351 -1.075) 3.322 1.795 ( 1.970 0.005 7.022) 7.293 1.856 ( 2.654 -6.385 5.996) 9.152 2.167 ( -0.831 1.480 1.577) 2.317 2.179 ( -3.615 0.049 1.385) 3.872 2.576 ( -1.285 3.731 4.714) 6.148 2.644 ( 1.071 -2.568 5.943) 6.562 2.860 ( -6.157 4.701 -0.052) 7.747 2.922 ( -2.898 -1.292 -0.521) 3.216 3.401 ( -5.180 5.535 -4.640) 8.889 3.521 ( -5.439 -5.900 -4.466) 9.183 4.028 ( -11.129 7.989 -3.694) 14.189 4.158 ( -11.961 -4.847 -4.481) 13.662 4.853 ( 7.316 4.696 7.310) 11.358 4.958 ( 6.925 -5.214 3.479) 9.340 5.070 ( 0.251 4.082 13.433) 14.042 5.228 ( -0.608 -10.547 11.037) 15.278 5.997 ( 4.291 4.703 17.356) 18.487 6.068 ( 6.586 -2.652 18.904) 20.193 6.436 ( -3.896 8.743 14.358) 17.256 6.597 ( -5.430 -6.953 13.828) 16.402 7.579 ( 0.135 6.535 -5.586) 8.598 7.710 ( -2.770 -5.866 -8.097) 10.375 8.297 ( 4.398 1.615 -7.289) 8.665 8.343 ( 3.533 -3.037 -7.196) 8.573 9.054 ( 3.919 1.739 -1.659) 4.598 9.082 ( 3.068 -0.753 -1.588) 3.536 9.950 ( -3.148 5.756 -0.746) 6.602 10.078 ( -6.919 -6.662 -0.178) 9.606 16.869 ( 0.564 7.107 -4.688) 8.533 17.004 ( -3.200 -6.124 -6.492) 9.481 17.866 ( -0.243 -0.082 -4.411) 4.419 17.867 ( 0.558 -0.185 -5.108) 5.141 ======================= Grid point 157 (60/105) ======================= q-point: ( 0.44 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.217 ( 5.921 3.447 -1.081) 6.936 1.288 ( -0.230 -2.394 -0.658) 2.493 1.457 ( 2.006 -0.651 -3.041) 3.701 1.492 ( -0.408 -3.078 -3.511) 4.687 1.886 ( 7.364 3.532 6.039) 10.157 1.969 ( 7.290 -4.134 5.203) 9.865 2.055 ( -7.343 3.042 2.394) 8.301 2.116 ( -5.253 -2.663 2.194) 6.285 2.588 ( 2.762 6.275 5.387) 8.719 2.663 ( -2.209 3.333 6.302) 7.464 2.765 ( 0.282 -1.626 1.379) 2.150 2.845 ( -4.848 -4.973 1.732) 7.158 3.337 ( -0.587 3.591 -7.588) 8.415 3.394 ( -5.987 -1.669 -8.150) 10.250 3.910 ( -0.799 3.317 -1.126) 3.593 3.971 ( -6.535 -2.520 -2.087) 7.309 4.969 ( 4.325 4.998 4.165) 7.812 5.022 ( -0.794 3.874 -0.113) 3.956 5.115 ( 4.428 -5.629 15.166) 16.772 5.194 ( -2.966 -9.053 11.138) 14.657 6.100 ( 5.564 5.214 21.331) 22.653 6.166 ( 1.057 -0.788 23.899) 23.935 6.382 ( 0.645 4.017 12.405) 13.055 6.474 ( -6.584 -4.277 14.110) 16.148 7.599 ( 1.897 2.444 -5.926) 6.684 7.650 ( -3.019 -2.326 -6.876) 7.861 8.366 ( 2.387 -0.178 -7.215) 7.602 8.385 ( 0.578 -2.061 -7.212) 7.523 9.119 ( 2.274 1.452 -0.561) 2.756 9.131 ( 1.262 0.477 -0.643) 1.494 9.914 ( 0.034 1.785 -1.795) 2.532 9.960 ( -4.498 -2.651 -1.450) 5.419 16.898 ( 2.122 2.580 -4.979) 5.996 16.946 ( -2.707 -2.162 -5.636) 6.615 17.861 ( -0.075 -0.250 -3.661) 3.671 17.865 ( -0.404 -0.677 -4.029) 4.105 ======================= Grid point 180 (61/105) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 0.000 0.000 -2.315) 2.315 1.042 ( 0.000 0.000 -2.174) 2.174 1.576 ( 0.000 0.000 15.318) 15.318 1.602 ( 0.000 0.000 15.423) 15.423 2.033 ( 0.000 0.000 8.047) 8.047 2.060 ( 0.000 0.000 2.057) 2.057 2.135 ( 0.000 0.000 5.684) 5.684 2.435 ( 0.000 0.000 -1.186) 1.186 2.667 ( 0.000 0.000 2.187) 2.187 2.758 ( 0.000 0.000 -2.577) 2.577 2.797 ( 0.000 0.000 3.121) 3.121 3.032 ( 0.000 0.000 -4.034) 4.034 3.845 ( 0.000 0.000 0.356) 0.356 3.849 ( 0.000 0.000 10.662) 10.662 4.311 ( 0.000 0.000 -7.570) 7.570 4.375 ( 0.000 0.000 0.304) 0.304 4.528 ( 0.000 0.000 -6.878) 6.878 5.090 ( 0.000 0.000 29.201) 29.201 5.401 ( 0.000 0.000 -16.327) 16.327 5.872 ( 0.000 0.000 14.173) 14.173 5.874 ( 0.000 0.000 9.268) 9.268 5.944 ( 0.000 0.000 20.545) 20.545 6.641 ( 0.000 0.000 8.233) 8.233 6.853 ( 0.000 0.000 -9.288) 9.288 7.420 ( 0.000 0.000 0.784) 0.784 7.618 ( 0.000 0.000 -5.355) 5.355 7.997 ( 0.000 0.000 1.162) 1.162 8.100 ( 0.000 0.000 -0.378) 0.378 8.734 ( 0.000 0.000 -3.377) 3.377 9.003 ( 0.000 0.000 -4.579) 4.579 9.892 ( 0.000 0.000 1.845) 1.845 10.669 ( 0.000 0.000 -11.002) 11.002 16.520 ( 0.000 0.000 3.270) 3.270 17.047 ( 0.000 0.000 -8.513) 8.513 17.663 ( 0.000 0.000 -0.413) 0.413 17.803 ( 0.000 0.000 -4.416) 4.416 ======================= Grid point 181 (62/105) ======================= q-point: ( 0.11 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.950 ( 3.773 0.000 -3.742) 5.314 1.038 ( -0.329 0.000 -3.185) 3.202 1.520 ( -4.652 0.000 14.976) 15.682 1.626 ( 2.272 0.000 14.019) 14.201 2.007 ( -2.857 0.000 5.925) 6.577 2.084 ( 2.133 0.000 1.931) 2.878 2.187 ( 4.818 0.000 6.291) 7.924 2.392 ( -4.216 0.000 -1.244) 4.395 2.683 ( 1.704 0.000 2.949) 3.406 2.687 ( -4.314 0.000 0.322) 4.326 2.851 ( 2.736 0.000 1.007) 2.915 2.971 ( -5.972 0.000 -2.846) 6.615 3.677 ( -12.030 0.000 2.953) 12.387 3.834 ( -2.648 0.000 7.323) 7.787 4.195 ( -10.797 0.000 -7.590) 13.197 4.474 ( 7.737 0.000 0.342) 7.745 4.504 ( -3.878 0.000 -8.520) 9.361 5.190 ( 8.141 0.000 24.417) 25.738 5.220 ( -11.976 0.000 -7.444) 14.101 5.823 ( -0.321 0.000 14.979) 14.982 5.998 ( 5.009 0.000 5.495) 7.435 6.084 ( 9.943 0.000 17.693) 20.296 6.494 ( -5.804 0.000 3.736) 6.902 7.016 ( 9.247 0.000 3.048) 9.736 7.412 ( -0.642 0.000 1.455) 1.590 7.625 ( 0.765 0.000 -7.233) 7.273 8.007 ( 1.023 0.000 0.098) 1.027 8.135 ( 3.286 0.000 -1.778) 3.736 8.758 ( 2.454 0.000 -3.630) 4.382 9.008 ( 0.455 0.000 -4.415) 4.438 9.873 ( -1.809 0.000 1.428) 2.305 10.595 ( -7.126 0.000 -9.765) 12.089 16.534 ( 1.338 0.000 2.696) 3.010 17.050 ( -0.072 0.000 -9.312) 9.312 17.683 ( 1.966 0.000 -0.788) 2.118 17.801 ( -0.156 0.000 -4.046) 4.049 ======================= Grid point 182 (63/105) ======================= q-point: ( 0.22 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 3.483 0.000 -5.906) 6.856 1.034 ( 0.025 0.000 -5.750) 5.750 1.434 ( -3.177 0.000 12.170) 12.578 1.680 ( 2.676 0.000 10.224) 10.568 1.934 ( -3.912 0.000 5.117) 6.441 2.126 ( 1.503 0.000 0.714) 1.664 2.285 ( 3.963 0.000 4.678) 6.131 2.286 ( -5.785 0.000 -0.047) 5.785 2.610 ( -3.247 0.000 2.228) 3.938 2.732 ( 2.505 0.000 4.207) 4.897 2.819 ( -7.632 0.000 -0.081) 7.632 2.889 ( 1.218 0.000 1.139) 1.668 3.443 ( -10.840 0.000 0.366) 10.846 3.782 ( -1.961 0.000 6.131) 6.437 3.910 ( -17.401 0.000 -8.548) 19.387 4.355 ( -10.244 0.000 -8.201) 13.123 4.631 ( 7.695 0.000 -0.132) 7.696 5.048 ( -5.313 0.000 -2.633) 5.930 5.320 ( 3.965 0.000 13.994) 14.545 5.915 ( 9.483 0.000 21.661) 23.646 5.930 ( -9.232 0.000 -2.114) 9.471 6.305 ( 12.103 0.000 18.866) 22.415 6.519 ( 5.092 0.000 11.556) 12.628 7.134 ( 2.362 0.000 13.593) 13.796 7.404 ( 0.163 0.000 2.183) 2.189 7.642 ( 0.550 0.000 -9.675) 9.691 8.044 ( 2.879 0.000 -2.711) 3.955 8.214 ( 4.217 0.000 -4.485) 6.156 8.836 ( 5.403 0.000 -4.087) 6.775 9.020 ( 0.778 0.000 -3.915) 3.991 9.826 ( -2.676 0.000 0.169) 2.681 10.408 ( -11.099 0.000 -7.461) 13.373 16.574 ( 2.773 0.000 1.073) 2.973 17.028 ( -2.387 0.000 -9.805) 10.091 17.734 ( 2.946 0.000 -1.927) 3.520 17.799 ( 0.011 0.000 -3.224) 3.224 ======================= Grid point 183 (64/105) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 0.816 0.000 -8.392) 8.432 1.074 ( 1.017 0.000 -6.796) 6.871 1.420 ( 2.000 0.000 5.353) 5.714 1.701 ( -1.411 0.000 4.008) 4.249 1.880 ( -0.743 0.000 5.568) 5.617 2.115 ( -2.683 0.000 -0.719) 2.778 2.203 ( -1.986 0.000 3.418) 3.953 2.316 ( -1.079 0.000 3.964) 4.108 2.563 ( -1.549 0.000 4.898) 5.137 2.643 ( -6.214 0.000 2.522) 6.707 2.848 ( 5.895 0.000 3.683) 6.951 2.909 ( 1.185 0.000 1.179) 1.671 3.254 ( -8.304 0.000 -2.096) 8.564 3.548 ( -17.825 0.000 -8.040) 19.554 3.773 ( 1.267 0.000 3.402) 3.630 4.144 ( -10.275 0.000 -5.393) 11.605 4.767 ( 5.786 0.000 -0.987) 5.870 4.975 ( -2.812 0.000 -2.316) 3.643 5.374 ( 2.575 0.000 7.035) 7.492 5.735 ( -9.380 0.000 -2.141) 9.621 6.146 ( 12.371 0.000 24.987) 27.882 6.555 ( 12.843 0.000 20.161) 23.904 6.583 ( 0.352 0.000 17.558) 17.561 7.118 ( -3.599 0.000 19.462) 19.792 7.424 ( 1.901 0.000 1.446) 2.388 7.628 ( -2.264 0.000 -8.286) 8.589 8.123 ( 4.982 0.000 -5.877) 7.705 8.283 ( 2.306 0.000 -6.696) 7.082 8.958 ( 6.206 0.000 -3.658) 7.204 9.039 ( 1.152 0.000 -3.071) 3.280 9.784 ( -0.995 0.000 -1.934) 2.175 10.177 ( -11.809 0.000 -5.928) 13.213 16.644 ( 4.228 0.000 -1.307) 4.426 16.956 ( -4.711 0.000 -8.705) 9.898 17.786 ( 2.023 0.000 -2.799) 3.454 17.802 ( 0.362 0.000 -2.559) 2.584 ======================= Grid point 184 (65/105) ======================= q-point: ( 0.44 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 0.981 0.000 -9.202) 9.254 1.077 ( -0.440 0.000 -7.793) 7.805 1.501 ( 5.610 0.000 -1.251) 5.748 1.621 ( -5.879 0.000 -1.306) 6.022 1.922 ( 4.848 0.000 5.091) 7.030 2.037 ( -5.442 0.000 1.642) 5.684 2.198 ( 1.630 0.000 5.267) 5.514 2.258 ( -3.809 0.000 4.846) 6.164 2.545 ( -0.223 0.000 5.990) 5.994 2.562 ( -2.191 0.000 4.304) 4.830 2.951 ( 3.023 0.000 1.219) 3.260 2.966 ( 4.334 0.000 3.097) 5.327 3.130 ( -2.433 0.000 -4.689) 5.283 3.246 ( -11.956 0.000 -5.984) 13.370 3.834 ( 4.872 0.000 0.151) 4.874 3.962 ( -7.940 0.000 -2.768) 8.408 4.859 ( 3.676 0.000 -1.639) 4.025 4.921 ( -2.787 0.000 -2.188) 3.543 5.447 ( 4.992 0.000 2.838) 5.742 5.570 ( -7.308 0.000 -0.116) 7.308 6.371 ( 9.944 0.000 24.551) 26.489 6.528 ( -5.628 0.000 21.912) 22.624 6.801 ( 11.597 0.000 21.332) 24.281 7.000 ( -8.225 0.000 21.605) 23.118 7.480 ( 3.622 0.000 -1.101) 3.786 7.560 ( -4.151 0.000 -4.798) 6.345 8.225 ( 4.777 0.000 -7.706) 9.067 8.292 ( -1.594 0.000 -7.855) 8.015 9.050 ( 2.559 0.000 -2.351) 3.475 9.062 ( 0.810 0.000 -2.194) 2.338 9.813 ( 4.454 0.000 -4.238) 6.148 9.959 ( -9.741 0.000 -5.303) 11.091 16.740 ( 5.363 0.000 -4.013) 6.698 16.851 ( -5.675 0.000 -6.606) 8.709 17.811 ( 0.354 0.000 -2.459) 2.484 17.811 ( 0.496 0.000 -2.771) 2.815 ======================= Grid point 189 (66/105) ======================= q-point: ( 0.00 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 0.000 3.372 1.010) 3.520 1.161 ( 0.000 10.677 -2.992) 11.088 1.471 ( 0.000 -10.455 14.868) 18.176 1.615 ( 0.000 3.696 13.932) 14.414 1.996 ( 0.000 -6.058 2.865) 6.702 2.129 ( 0.000 6.664 6.916) 9.604 2.183 ( 0.000 4.342 4.081) 5.959 2.322 ( 0.000 -9.435 3.208) 9.965 2.700 ( 0.000 2.079 1.346) 2.477 2.771 ( 0.000 1.628 -3.660) 4.005 2.777 ( 0.000 -1.813 2.577) 3.151 3.007 ( 0.000 -2.473 -4.216) 4.887 3.839 ( 0.000 -0.749 8.708) 8.741 3.845 ( 0.000 -0.097 1.105) 1.109 4.338 ( 0.000 2.522 -6.427) 6.904 4.443 ( 0.000 6.187 -0.263) 6.193 4.504 ( 0.000 -2.268 -5.801) 6.228 4.974 ( 0.000 -9.055 14.977) 17.501 5.441 ( 0.000 1.886 1.192) 2.231 5.704 ( 0.000 -9.729 19.262) 21.580 5.928 ( 0.000 5.197 4.550) 6.907 6.066 ( 0.000 5.327 12.820) 13.883 6.646 ( 0.000 0.586 8.533) 8.553 6.805 ( 0.000 -4.100 -5.427) 6.801 7.461 ( 0.000 3.541 -0.939) 3.663 7.613 ( 0.000 -0.610 -5.203) 5.239 8.021 ( 0.000 2.059 0.848) 2.227 8.099 ( 0.000 -0.154 -0.313) 0.349 8.763 ( 0.000 2.799 -3.113) 4.186 8.987 ( 0.000 -1.753 -3.757) 4.146 9.940 ( 0.000 4.950 0.656) 4.993 10.565 ( 0.000 -9.654 -8.948) 13.163 16.619 ( 0.000 8.800 -0.222) 8.802 17.029 ( 0.000 -1.927 -8.708) 8.919 17.669 ( 0.000 0.730 -0.188) 0.754 17.787 ( 0.000 -1.527 -3.692) 3.995 ======================= Grid point 190 (67/105) ======================= q-point: ( 0.11 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 0.441 2.084 0.513) 2.191 1.181 ( 1.685 10.746 -4.190) 11.657 1.479 ( -0.116 -8.464 13.673) 16.081 1.577 ( -2.255 1.446 13.417) 13.682 1.992 ( -0.824 -5.169 4.420) 6.851 2.108 ( -0.453 5.178 3.732) 6.399 2.231 ( 2.717 2.452 3.484) 5.053 2.281 ( -3.606 -8.864 3.831) 10.307 2.693 ( -4.038 0.996 -0.257) 4.167 2.708 ( 0.889 1.457 2.402) 2.947 2.844 ( 3.098 -0.254 -0.413) 3.136 2.974 ( -3.299 -0.389 -3.372) 4.733 3.694 ( -11.516 1.554 3.080) 12.022 3.805 ( -4.089 -2.262 5.415) 7.153 4.250 ( -9.141 4.551 -6.985) 12.372 4.459 ( -0.962 -1.522 -5.327) 5.623 4.546 ( 4.352 4.102 -2.067) 6.327 5.006 ( 1.906 -10.327 8.301) 13.386 5.338 ( -5.626 4.339 9.523) 11.882 5.695 ( 0.085 -9.206 14.665) 17.316 6.062 ( 8.161 3.183 7.852) 11.764 6.106 ( 3.639 2.233 12.389) 13.104 6.546 ( -2.640 4.872 5.610) 7.885 6.956 ( 8.662 -5.483 3.864) 10.955 7.450 ( -0.912 3.359 0.325) 3.496 7.621 ( 0.748 -0.616 -6.812) 6.881 8.029 ( 0.902 1.990 -0.115) 2.187 8.128 ( 2.773 -0.688 -1.532) 3.242 8.784 ( 2.267 2.625 -3.352) 4.823 8.993 ( 0.576 -1.630 -3.663) 4.051 9.921 ( -1.889 4.838 0.331) 5.204 10.502 ( -6.112 -8.685 -8.088) 13.350 16.621 ( 0.336 7.871 -0.151) 7.880 17.027 ( -0.498 -2.410 -9.159) 9.484 17.690 ( 2.034 0.817 -0.663) 2.290 17.790 ( 0.255 -1.073 -3.559) 3.726 ======================= Grid point 191 (68/105) ======================= q-point: ( 0.22 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 1.612 0.960 -1.089) 2.170 1.211 ( 0.994 9.820 -6.166) 11.638 1.434 ( -2.859 -1.204 10.881) 11.314 1.582 ( 1.426 -6.754 9.485) 11.731 1.959 ( -1.890 -0.447 6.379) 6.668 2.126 ( 1.738 1.021 0.983) 2.242 2.182 ( -4.509 -8.041 2.473) 9.545 2.274 ( 0.137 -1.098 3.432) 3.605 2.622 ( -2.903 1.876 1.105) 3.629 2.738 ( 1.941 0.193 3.894) 4.355 2.880 ( -5.268 3.363 -0.746) 6.295 2.895 ( 1.481 0.843 -0.498) 1.775 3.456 ( -11.568 1.730 0.543) 11.709 3.705 ( -6.174 -4.736 1.497) 7.923 4.020 ( -12.685 7.532 -4.872) 15.536 4.329 ( -9.982 -2.358 -7.736) 12.847 4.676 ( 7.235 4.153 0.309) 8.348 5.007 ( -1.216 -3.965 -0.058) 4.147 5.303 ( 0.926 -0.838 12.075) 12.139 5.696 ( -1.406 -11.728 9.268) 15.014 6.103 ( 2.580 7.395 11.317) 13.763 6.295 ( 11.534 -0.849 18.175) 21.542 6.587 ( 4.227 6.236 10.918) 13.265 7.073 ( 2.778 -5.765 11.940) 13.546 7.436 ( -0.284 2.963 1.811) 3.484 7.634 ( 0.207 -1.116 -8.477) 8.552 8.063 ( 2.672 1.787 -2.691) 4.192 8.197 ( 3.815 -1.600 -4.029) 5.775 8.856 ( 4.969 2.005 -3.818) 6.580 9.010 ( 1.166 -1.125 -3.424) 3.788 9.870 ( -3.012 4.379 -0.657) 5.355 10.340 ( -9.749 -6.467 -6.482) 13.375 16.638 ( 1.576 5.922 -0.613) 6.158 16.999 ( -2.372 -2.864 -9.088) 9.819 17.741 ( 2.754 0.667 -1.877) 3.399 17.796 ( 0.272 -0.358 -3.081) 3.114 ======================= Grid point 192 (69/105) ======================= q-point: ( 0.33 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( 3.262 1.847 -3.348) 5.026 1.210 ( -1.250 8.092 -7.005) 10.775 1.418 ( 1.511 -0.696 4.445) 4.747 1.587 ( -1.114 -8.311 4.289) 9.419 1.934 ( -0.629 2.630 5.482) 6.113 2.128 ( -0.293 -4.325 4.886) 6.532 2.138 ( -1.769 0.030 -0.276) 1.790 2.256 ( -1.181 -4.290 3.578) 5.710 2.581 ( -1.241 2.417 3.053) 4.087 2.728 ( -5.174 5.570 2.608) 8.037 2.823 ( 2.767 -1.752 2.635) 4.203 2.923 ( 1.164 0.466 0.498) 1.349 3.256 ( -8.331 1.011 -2.627) 8.794 3.516 ( -13.216 -3.009 -6.009) 14.826 3.843 ( -3.532 5.967 1.049) 7.013 4.124 ( -9.922 -1.939 -5.048) 11.300 4.806 ( 5.584 3.672 -0.478) 6.700 4.980 ( -1.447 0.426 -1.450) 2.092 5.336 ( 2.323 -3.093 7.135) 8.116 5.617 ( -5.675 -9.585 2.239) 11.362 6.233 ( 9.323 6.735 20.973) 23.919 6.527 ( 11.115 -2.390 19.418) 22.501 6.639 ( 0.826 5.116 17.198) 17.962 7.068 ( -3.092 -4.968 17.692) 18.634 7.445 ( 1.331 2.138 1.231) 2.804 7.616 ( -2.081 -1.256 -7.073) 7.479 8.136 ( 4.511 1.237 -5.533) 7.245 8.263 ( 2.375 -1.901 -6.068) 6.788 8.969 ( 5.848 1.139 -3.581) 6.952 9.039 ( 1.782 -0.118 -3.153) 3.624 9.816 ( -1.887 3.190 -2.305) 4.364 10.134 ( -10.552 -4.056 -5.447) 12.548 16.685 ( 3.105 3.847 -2.028) 5.343 16.935 ( -3.981 -2.086 -7.892) 9.082 17.787 ( 1.680 0.103 -2.677) 3.162 17.801 ( 0.348 -0.114 -2.460) 2.487 ======================= Grid point 193 (70/105) ======================= q-point: ( 0.44 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 4.159 3.973 -5.526) 7.976 1.163 ( -3.305 6.224 -6.851) 9.829 1.478 ( 3.835 -2.502 -1.300) 4.760 1.547 ( -2.803 -6.294 -0.217) 6.893 1.949 ( 2.930 2.299 4.442) 5.797 2.047 ( -5.962 0.923 1.736) 6.278 2.169 ( 3.256 -2.402 5.893) 7.148 2.228 ( -2.201 -2.681 4.049) 5.332 2.575 ( 0.933 3.360 4.292) 5.530 2.626 ( -4.160 5.390 3.842) 7.818 2.912 ( 4.683 -4.175 2.763) 6.855 2.946 ( 0.832 -1.877 1.241) 2.399 3.146 ( -1.498 1.705 -5.342) 5.804 3.253 ( -11.293 0.352 -6.074) 12.827 3.850 ( 3.226 1.497 -0.049) 3.557 3.954 ( -7.081 -0.840 -2.579) 7.582 4.894 ( 3.399 3.313 -1.136) 4.881 4.947 ( -2.056 2.435 -1.579) 3.556 5.401 ( 4.300 -4.107 3.564) 6.932 5.501 ( -5.664 -6.127 1.610) 8.498 6.422 ( 8.896 4.527 22.544) 24.655 6.565 ( -5.146 3.286 20.191) 21.094 6.774 ( 10.554 -2.317 21.521) 24.081 6.959 ( -7.694 -3.966 20.720) 22.455 7.489 ( 3.029 0.944 -1.054) 3.343 7.557 ( -3.565 -0.353 -4.100) 5.445 8.225 ( 4.029 0.070 -7.020) 8.095 8.278 ( -1.007 -1.251 -7.066) 7.246 9.059 ( 2.664 0.853 -2.578) 3.804 9.072 ( 1.052 0.853 -2.866) 3.170 9.822 ( 3.070 0.909 -4.155) 5.245 9.941 ( -8.477 -1.710 -5.043) 10.011 16.759 ( 4.256 1.772 -4.022) 6.118 16.848 ( -4.614 -0.314 -6.097) 7.653 17.806 ( 0.427 -0.312 -2.474) 2.530 17.809 ( 0.215 -0.258 -2.370) 2.394 ======================= Grid point 198 (71/105) ======================= q-point: ( 0.00 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 7.647 7.409) 10.648 1.236 ( 0.000 -10.264 10.900) 14.972 1.430 ( 0.000 13.044 -0.138) 13.045 1.647 ( 0.000 -5.065 5.683) 7.613 1.909 ( 0.000 2.275 5.716) 6.152 2.077 ( 0.000 -11.140 5.695) 12.511 2.263 ( 0.000 3.005 6.885) 7.512 2.266 ( 0.000 2.768 4.738) 5.487 2.720 ( 0.000 0.344 1.348) 1.391 2.738 ( 0.000 -1.652 1.524) 2.248 2.838 ( 0.000 4.759 -4.476) 6.534 2.936 ( 0.000 -4.502 -4.442) 6.324 3.830 ( 0.000 0.020 5.510) 5.510 3.838 ( 0.000 -0.572 3.026) 3.080 4.395 ( 0.000 2.879 -5.348) 6.073 4.451 ( 0.000 -2.774 -4.680) 5.440 4.599 ( 0.000 8.905 0.272) 8.910 4.785 ( 0.000 -9.505 4.087) 10.347 5.466 ( 0.000 1.621 14.863) 14.952 5.539 ( 0.000 -6.119 19.504) 20.441 6.047 ( 0.000 5.580 1.009) 5.670 6.115 ( 0.000 -0.617 5.169) 5.206 6.667 ( 0.000 1.709 7.709) 7.896 6.721 ( 0.000 -3.714 2.368) 4.405 7.535 ( 0.000 3.433 -3.295) 4.758 7.589 ( 0.000 -1.879 -4.638) 5.004 8.064 ( 0.000 1.903 0.292) 1.925 8.091 ( 0.000 -0.802 -0.105) 0.809 8.839 ( 0.000 4.564 -2.547) 5.227 8.929 ( 0.000 -3.987 -2.582) 4.750 10.092 ( 0.000 10.158 -1.969) 10.348 10.329 ( 0.000 -12.833 -5.175) 13.837 16.813 ( 0.000 9.350 -6.013) 11.117 16.961 ( 0.000 -5.229 -8.619) 10.081 17.696 ( 0.000 2.010 -0.322) 2.035 17.745 ( 0.000 -2.553 -1.853) 3.155 ======================= Grid point 199 (72/105) ======================= q-point: ( 0.11 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 0.291 8.277 6.696) 10.650 1.249 ( 1.279 -10.554 9.832) 14.481 1.431 ( -0.128 11.116 -0.294) 11.121 1.602 ( -4.070 -3.014 6.194) 8.001 1.905 ( -0.096 0.505 6.148) 6.169 2.045 ( -2.845 -10.761 6.274) 12.778 2.230 ( -1.808 4.588 4.165) 6.455 2.278 ( -0.192 0.088 3.998) 4.003 2.709 ( -1.542 0.809 1.142) 2.083 2.725 ( -0.348 -0.340 1.859) 1.922 2.869 ( 2.389 3.044 -3.347) 5.117 2.938 ( -0.057 -3.074 -3.988) 5.036 3.730 ( -9.150 1.759 3.071) 9.811 3.763 ( -6.306 -1.763 3.480) 7.415 4.343 ( -6.521 4.307 -6.914) 10.434 4.415 ( -4.079 -2.863 -6.823) 8.449 4.657 ( 5.177 6.787 1.628) 8.690 4.812 ( 3.416 -8.797 5.095) 10.725 5.408 ( -4.692 3.789 13.412) 14.706 5.520 ( -1.731 -7.566 14.902) 16.802 6.114 ( 6.114 2.182 8.229) 10.481 6.137 ( 2.318 0.192 7.431) 7.786 6.671 ( 2.615 7.246 6.866) 10.319 6.822 ( 6.550 -7.479 5.642) 11.431 7.526 ( -0.767 3.870 -2.328) 4.581 7.591 ( 0.138 -2.459 -5.133) 5.694 8.073 ( 1.000 2.131 -0.573) 2.422 8.108 ( 1.728 -1.364 -1.051) 2.440 8.856 ( 1.727 4.252 -2.737) 5.344 8.939 ( 1.042 -3.688 -2.655) 4.662 10.067 ( -2.518 9.601 -2.064) 10.138 10.287 ( -4.088 -11.798 -4.904) 13.415 16.800 ( -1.141 8.914 -5.183) 10.375 16.948 ( -1.272 -5.663 -8.204) 10.049 17.717 ( 1.921 1.855 -0.968) 2.840 17.758 ( 1.192 -2.018 -2.244) 3.245 ======================= Grid point 200 (73/105) ======================= q-point: ( 0.22 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( 1.800 9.076 4.730) 10.391 1.278 ( 1.424 -9.939 7.127) 12.313 1.415 ( -1.503 7.253 -1.173) 7.499 1.518 ( -3.664 -2.035 4.993) 6.519 1.915 ( 1.342 -0.847 7.614) 7.777 1.995 ( -1.453 -8.048 6.993) 10.760 2.200 ( -1.150 3.804 1.187) 4.148 2.253 ( -2.313 -1.442 1.116) 2.946 2.674 ( -1.675 2.922 1.649) 3.750 2.724 ( 0.205 -1.748 2.907) 3.398 2.907 ( 0.927 0.902 -1.918) 2.314 2.919 ( -1.978 0.094 -2.946) 3.550 3.522 ( -10.977 4.501 0.315) 11.868 3.615 ( -8.378 -4.510 0.189) 9.517 4.161 ( -10.723 6.286 -5.266) 13.499 4.265 ( -9.968 -4.126 -6.636) 12.666 4.779 ( 6.509 5.834 1.756) 8.916 4.901 ( 4.541 -6.140 2.723) 8.108 5.330 ( -2.596 4.245 9.747) 10.943 5.475 ( -2.637 -9.809 9.101) 13.638 6.216 ( 5.991 4.021 13.846) 15.613 6.271 ( 9.217 -1.749 16.240) 18.755 6.743 ( 3.323 8.907 10.079) 13.855 6.923 ( 3.071 -8.708 10.266) 13.808 7.511 ( -0.605 4.249 -0.981) 4.403 7.590 ( -0.375 -3.275 -5.195) 6.153 8.107 ( 2.538 2.485 -2.808) 4.528 8.156 ( 3.013 -2.350 -3.249) 5.016 8.910 ( 3.769 3.180 -3.196) 5.876 8.972 ( 2.279 -2.678 -2.893) 4.554 9.997 ( -4.341 8.071 -2.444) 9.485 10.176 ( -6.869 -9.270 -4.463) 12.371 16.780 ( -0.622 7.477 -4.055) 8.528 16.914 ( -1.994 -5.637 -7.096) 9.279 17.760 ( 2.068 1.151 -2.051) 3.132 17.782 ( 1.054 -0.963 -2.601) 2.967 ======================= Grid point 201 (74/105) ======================= q-point: ( 0.33 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 3.538 8.606 2.043) 9.527 1.302 ( 0.866 -6.059 3.631) 7.116 1.382 ( -1.454 3.394 -3.044) 4.786 1.465 ( -1.976 -3.537 1.115) 4.203 1.955 ( 2.135 0.500 7.462) 7.778 2.007 ( 2.929 -5.036 7.630) 9.600 2.175 ( -2.289 1.593 -0.506) 2.834 2.198 ( -2.219 -1.323 0.831) 2.714 2.652 ( -0.317 4.397 2.624) 5.131 2.740 ( 1.733 -3.827 3.418) 5.416 2.851 ( -4.438 3.774 -0.923) 5.898 2.910 ( -0.895 -1.895 -0.801) 2.243 3.319 ( -8.956 5.118 -3.181) 10.795 3.431 ( -10.136 -5.354 -4.102) 12.175 3.970 ( -7.426 5.984 -1.875) 9.719 4.068 ( -9.054 -3.788 -3.956) 10.582 4.896 ( 5.014 4.827 0.517) 6.979 4.972 ( 2.509 -2.060 0.263) 3.257 5.306 ( 0.010 1.764 6.630) 6.861 5.421 ( -2.710 -8.876 5.209) 10.643 6.364 ( 8.413 5.870 18.954) 21.552 6.463 ( 9.622 -4.061 18.970) 21.655 6.772 ( -0.547 7.807 15.672) 17.517 6.934 ( -1.953 -7.918 15.571) 17.577 7.505 ( 0.026 3.564 -0.670) 3.626 7.574 ( -1.293 -2.998 -4.093) 5.236 8.170 ( 3.507 2.110 -4.989) 6.453 8.217 ( 2.716 -2.484 -5.111) 6.298 8.999 ( 4.804 1.656 -3.453) 6.144 9.028 ( 3.257 -1.086 -3.299) 4.761 9.907 ( -4.313 5.657 -3.215) 7.806 10.028 ( -7.569 -6.144 -4.361) 10.680 16.779 ( 0.564 5.118 -3.791) 6.394 16.873 ( -2.054 -4.038 -5.958) 7.485 17.791 ( 0.982 0.285 -2.433) 2.639 17.797 ( 0.473 -0.299 -2.341) 2.407 ======================= Grid point 202 (75/105) ======================= q-point: ( 0.44 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 271 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( 4.441 7.095 -0.487) 8.384 1.284 ( -3.053 4.109 -0.759) 5.175 1.386 ( 1.898 -5.226 -2.600) 6.138 1.428 ( -1.970 -5.055 -2.024) 5.790 2.003 ( 2.990 3.065 4.392) 6.134 2.058 ( -0.742 -1.194 2.285) 2.683 2.130 ( 0.638 -0.017 5.365) 5.402 2.169 ( -1.680 -2.849 3.275) 4.654 2.672 ( 2.604 6.048 2.853) 7.176 2.752 ( -4.873 6.740 1.915) 8.535 2.801 ( 3.976 -6.443 2.415) 7.947 2.875 ( -2.730 -5.183 1.012) 5.945 3.195 ( -2.617 2.863 -6.013) 7.155 3.243 ( -7.276 -1.565 -6.247) 9.716 3.889 ( -0.827 2.189 -0.805) 2.475 3.929 ( -4.696 -1.671 -1.877) 5.326 4.973 ( 2.636 3.725 -0.468) 4.587 4.998 ( 0.053 1.627 -0.733) 1.786 5.324 ( 1.721 -1.992 4.599) 5.299 5.368 ( -2.570 -5.855 3.895) 7.487 6.526 ( 7.393 5.399 19.592) 21.625 6.607 ( 2.079 -1.266 17.567) 17.735 6.755 ( 1.623 2.466 21.795) 21.994 6.855 ( -5.650 -5.942 19.990) 21.606 7.515 ( 1.012 1.508 -1.453) 2.326 7.543 ( -1.652 -1.127 -2.684) 3.347 8.231 ( 2.286 0.587 -5.898) 6.353 8.250 ( 0.435 -1.310 -5.873) 6.033 9.078 ( 2.558 0.833 -3.298) 4.256 9.085 ( 1.813 0.201 -3.548) 3.990 9.851 ( -0.616 1.971 -4.137) 4.624 9.897 ( -5.065 -2.464 -4.496) 7.207 16.800 ( 1.465 2.097 -4.262) 4.971 16.834 ( -1.886 -1.190 -5.040) 5.512 17.801 ( 0.218 -0.113 -2.146) 2.160 17.803 ( 0.081 -0.248 -2.077) 2.094 ======================= Grid point 225 (76/105) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 0.000 0.000 0.975) 0.975 0.991 ( 0.000 0.000 -2.728) 2.728 1.861 ( 0.000 0.000 12.079) 12.079 1.880 ( 0.000 0.000 11.109) 11.109 2.094 ( 0.000 0.000 1.367) 1.367 2.120 ( 0.000 0.000 1.293) 1.293 2.204 ( 0.000 0.000 1.045) 1.045 2.358 ( 0.000 0.000 -6.211) 6.211 2.736 ( 0.000 0.000 3.963) 3.963 2.757 ( 0.000 0.000 2.421) 2.421 2.831 ( 0.000 0.000 0.214) 0.214 2.938 ( 0.000 0.000 -4.923) 4.923 3.886 ( 0.000 0.000 3.745) 3.745 4.044 ( 0.000 0.000 8.328) 8.328 4.150 ( 0.000 0.000 -7.925) 7.925 4.374 ( 0.000 0.000 -8.006) 8.006 4.463 ( 0.000 0.000 8.472) 8.472 5.046 ( 0.000 0.000 -17.494) 17.494 5.635 ( 0.000 0.000 22.997) 22.997 6.051 ( 0.000 0.000 2.918) 2.918 6.075 ( 0.000 0.000 10.452) 10.452 6.306 ( 0.000 0.000 14.226) 14.226 6.620 ( 0.000 0.000 -13.285) 13.285 6.665 ( 0.000 0.000 -4.073) 4.073 7.478 ( 0.000 0.000 4.645) 4.645 7.602 ( 0.000 0.000 1.023) 1.023 8.041 ( 0.000 0.000 2.613) 2.613 8.097 ( 0.000 0.000 -0.161) 0.161 8.699 ( 0.000 0.000 0.424) 0.424 8.885 ( 0.000 0.000 -6.488) 6.488 9.973 ( 0.000 0.000 6.517) 6.517 10.420 ( 0.000 0.000 -12.847) 12.847 16.605 ( 0.000 0.000 5.005) 5.005 16.877 ( 0.000 0.000 -7.916) 7.916 17.664 ( 0.000 0.000 0.508) 0.508 17.729 ( 0.000 0.000 -2.802) 2.802 ======================= Grid point 226 (77/105) ======================= q-point: ( 0.11 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( 0.755 0.000 -0.642) 0.991 0.972 ( -1.771 0.000 -3.083) 3.555 1.799 ( -5.615 0.000 11.858) 13.120 1.870 ( -0.905 0.000 9.194) 9.238 2.074 ( -3.356 0.000 1.037) 3.512 2.110 ( 1.024 0.000 0.543) 1.159 2.265 ( 4.438 0.000 1.438) 4.665 2.327 ( -2.453 0.000 -4.476) 5.104 2.716 ( -2.974 0.000 2.848) 4.117 2.760 ( 2.255 0.000 3.840) 4.453 2.867 ( 2.415 0.000 0.027) 2.415 2.899 ( -3.816 0.000 -3.934) 5.480 3.739 ( -12.509 0.000 4.120) 13.170 4.005 ( -3.647 0.000 8.178) 8.954 4.027 ( -11.696 0.000 -8.551) 14.489 4.328 ( -4.734 0.000 -8.329) 9.581 4.539 ( 6.010 0.000 6.510) 8.860 4.999 ( -3.524 0.000 -12.761) 13.239 5.616 ( -2.343 0.000 16.432) 16.599 6.014 ( -6.165 0.000 -3.597) 7.138 6.138 ( 7.450 0.000 15.442) 17.145 6.425 ( 10.279 0.000 14.728) 17.961 6.513 ( 2.923 0.000 -1.531) 3.300 6.948 ( 15.550 0.000 -9.461) 18.202 7.479 ( 0.134 0.000 4.844) 4.846 7.593 ( -0.800 0.000 1.423) 1.632 8.038 ( -0.225 0.000 2.510) 2.520 8.110 ( 1.292 0.000 -0.919) 1.586 8.716 ( 1.736 0.000 0.055) 1.736 8.893 ( 0.749 0.000 -6.375) 6.419 9.944 ( -2.835 0.000 5.950) 6.591 10.365 ( -5.362 0.000 -12.107) 13.242 16.608 ( 0.236 0.000 4.533) 4.539 16.870 ( -0.720 0.000 -8.075) 8.107 17.678 ( 1.367 0.000 0.288) 1.397 17.734 ( 0.465 0.000 -2.525) 2.567 ======================= Grid point 227 (78/105) ======================= q-point: ( 0.22 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.463 0.000 -4.038) 4.065 0.929 ( -2.295 0.000 -4.107) 4.705 1.667 ( -7.112 0.000 10.150) 12.393 1.834 ( -3.346 0.000 4.117) 5.305 2.009 ( -2.756 0.000 2.339) 3.615 2.107 ( -1.299 0.000 -2.595) 2.902 2.294 ( -0.501 0.000 1.497) 1.578 2.346 ( 3.141 0.000 1.266) 3.386 2.663 ( -2.040 0.000 3.025) 3.649 2.779 ( -4.408 0.000 -1.159) 4.558 2.838 ( 2.135 0.000 3.039) 3.714 2.908 ( 1.616 0.000 0.295) 1.642 3.470 ( -13.394 0.000 2.751) 13.674 3.728 ( -17.239 0.000 -8.762) 19.338 3.920 ( -4.350 0.000 6.864) 8.126 4.197 ( -7.949 0.000 -7.129) 10.678 4.659 ( 5.819 0.000 3.516) 6.799 4.940 ( -2.331 0.000 -7.322) 7.684 5.551 ( -3.605 0.000 9.072) 9.762 5.837 ( -9.621 0.000 -5.670) 11.168 6.356 ( 13.243 0.000 18.960) 23.128 6.661 ( 12.762 0.000 15.751) 20.272 6.677 ( 10.278 0.000 2.929) 10.687 7.216 ( 10.602 0.000 -7.274) 12.857 7.486 ( 0.699 0.000 5.415) 5.460 7.577 ( -0.690 0.000 2.829) 2.912 8.035 ( -0.007 0.000 1.685) 1.685 8.142 ( 1.716 0.000 -2.775) 3.263 8.775 ( 4.373 0.000 -1.173) 4.528 8.915 ( 1.525 0.000 -5.872) 6.067 9.867 ( -4.730 0.000 4.289) 6.385 10.219 ( -9.071 0.000 -10.402) 13.802 16.616 ( 0.701 0.000 3.126) 3.203 16.845 ( -1.943 0.000 -7.917) 8.152 17.713 ( 2.034 0.000 -0.289) 2.055 17.746 ( 0.800 0.000 -1.888) 2.051 ======================= Grid point 228 (79/105) ======================= q-point: ( 0.33 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -1.208 0.000 -5.635) 5.763 0.919 ( -0.555 0.000 -6.815) 6.838 1.544 ( -4.639 0.000 6.225) 7.763 1.727 ( -7.115 0.000 -1.295) 7.232 1.977 ( -0.256 0.000 3.594) 3.603 2.081 ( -1.269 0.000 -2.223) 2.560 2.292 ( 0.005 0.000 4.656) 4.656 2.373 ( -0.515 0.000 1.499) 1.585 2.645 ( 0.139 0.000 2.968) 2.971 2.680 ( -3.841 0.000 1.009) 3.972 2.914 ( 4.419 0.000 2.396) 5.027 2.932 ( 1.053 0.000 0.924) 1.401 3.232 ( -10.410 0.000 0.369) 10.417 3.393 ( -15.459 0.000 -6.796) 16.887 3.852 ( -2.144 0.000 4.146) 4.668 4.037 ( -7.661 0.000 -4.946) 9.119 4.762 ( 4.474 0.000 1.049) 4.595 4.903 ( -1.555 0.000 -4.362) 4.631 5.494 ( -1.836 0.000 5.035) 5.360 5.668 ( -7.296 0.000 -3.756) 8.206 6.613 ( 11.727 0.000 18.287) 21.724 6.842 ( 5.431 0.000 6.602) 8.548 6.914 ( 12.605 0.000 14.856) 19.483 7.347 ( 2.470 0.000 -1.883) 3.106 7.507 ( 1.392 0.000 6.192) 6.347 7.569 ( -0.220 0.000 5.015) 5.020 8.046 ( 1.367 0.000 -1.075) 1.740 8.166 ( 0.392 0.000 -4.824) 4.839 8.885 ( 6.330 0.000 -2.640) 6.858 8.954 ( 2.422 0.000 -4.664) 5.255 9.773 ( -4.158 0.000 1.465) 4.408 10.022 ( -10.338 0.000 -8.513) 13.392 16.638 ( 1.508 0.000 0.899) 1.756 16.795 ( -2.955 0.000 -6.716) 7.337 17.751 ( 1.623 0.000 -0.823) 1.819 17.763 ( 0.810 0.000 -1.308) 1.538 ======================= Grid point 229 (80/105) ======================= q-point: ( 0.44 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 0.372 0.000 -7.156) 7.166 0.901 ( -1.085 0.000 -7.827) 7.902 1.505 ( 1.108 0.000 1.255) 1.674 1.584 ( -6.349 0.000 -2.060) 6.675 1.999 ( 2.180 0.000 2.431) 3.265 2.047 ( -2.258 0.000 -0.367) 2.288 2.301 ( 1.095 0.000 4.243) 4.382 2.337 ( -2.392 0.000 2.627) 3.553 2.644 ( -0.147 0.000 3.368) 3.371 2.650 ( -0.128 0.000 3.791) 3.793 2.966 ( 2.886 0.000 0.307) 2.902 3.008 ( 5.291 0.000 -0.150) 5.293 3.061 ( -6.799 0.000 -0.768) 6.842 3.146 ( -9.309 0.000 -3.708) 10.021 3.844 ( 1.441 0.000 0.813) 1.655 3.909 ( -5.037 0.000 -2.327) 5.549 4.833 ( 2.678 0.000 -0.584) 2.741 4.873 ( -1.560 0.000 -2.191) 2.689 5.488 ( 1.440 0.000 1.632) 2.176 5.550 ( -4.623 0.000 -1.358) 4.818 6.799 ( 6.861 0.000 15.201) 16.678 6.881 ( -1.316 0.000 10.973) 11.051 7.149 ( 10.666 0.000 11.827) 15.926 7.315 ( -5.472 0.000 6.095) 8.191 7.537 ( 1.497 0.000 6.585) 6.753 7.561 ( -0.763 0.000 6.158) 6.205 8.092 ( 3.063 0.000 -4.731) 5.636 8.149 ( -2.159 0.000 -5.961) 6.340 8.990 ( 3.280 0.000 -2.860) 4.352 9.001 ( 1.695 0.000 -3.161) 3.587 9.735 ( 1.214 0.000 -2.634) 2.900 9.832 ( -8.080 0.000 -6.310) 10.252 16.677 ( 2.468 0.000 -1.820) 3.066 16.733 ( -3.107 0.000 -4.535) 5.497 17.773 ( 0.597 0.000 -1.011) 1.175 17.775 ( 0.336 0.000 -1.051) 1.104 ======================= Grid point 234 (81/105) ======================= q-point: ( 0.00 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 7.958 2.688) 8.399 1.100 ( 0.000 10.135 -2.915) 10.546 1.735 ( 0.000 -11.274 10.573) 15.456 1.861 ( 0.000 -1.579 8.755) 8.897 2.030 ( 0.000 -4.576 1.314) 4.761 2.186 ( 0.000 2.594 -0.898) 2.745 2.257 ( 0.000 4.859 3.074) 5.750 2.360 ( 0.000 0.711 -0.277) 0.763 2.720 ( 0.000 -0.567 0.953) 1.109 2.760 ( 0.000 -0.222 2.532) 2.542 2.806 ( 0.000 -2.353 0.228) 2.364 2.909 ( 0.000 -2.883 -5.104) 5.862 3.893 ( 0.000 0.614 3.514) 3.567 3.984 ( 0.000 -3.694 4.601) 5.900 4.212 ( 0.000 4.091 -4.458) 6.051 4.364 ( 0.000 -1.031 -7.232) 7.305 4.513 ( 0.000 4.710 6.921) 8.371 4.960 ( 0.000 -7.418 -10.733) 13.047 5.690 ( 0.000 4.476 17.405) 17.971 5.994 ( 0.000 -5.133 6.919) 8.615 6.064 ( 0.000 -0.633 8.226) 8.251 6.243 ( 0.000 -4.964 5.305) 7.266 6.671 ( 0.000 3.610 -6.945) 7.827 6.687 ( 0.000 1.880 -2.927) 3.478 7.494 ( 0.000 1.525 3.750) 4.049 7.594 ( 0.000 -0.843 0.932) 1.257 8.057 ( 0.000 1.367 2.142) 2.541 8.098 ( 0.000 0.102 -0.008) 0.102 8.736 ( 0.000 3.497 0.863) 3.602 8.898 ( 0.000 0.802 -4.817) 4.883 9.984 ( 0.000 1.449 4.313) 4.550 10.352 ( 0.000 -6.387 -11.249) 12.936 16.647 ( 0.000 3.789 2.825) 4.726 16.863 ( 0.000 -1.455 -7.345) 7.487 17.673 ( 0.000 0.913 0.557) 1.069 17.727 ( 0.000 -0.201 -2.221) 2.230 ======================= Grid point 235 (82/105) ======================= q-point: ( 0.11 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.918 7.283 1.896) 7.582 1.100 ( -0.079 10.838 -3.436) 11.370 1.725 ( -1.567 -9.942 9.848) 14.082 1.807 ( -4.533 -2.556 8.114) 9.639 2.048 ( 1.367 -4.061 1.594) 4.572 2.147 ( -2.501 3.660 0.075) 4.434 2.251 ( -1.700 -0.376 -0.595) 1.840 2.355 ( -0.052 1.699 2.423) 2.960 2.689 ( -2.897 -0.995 0.981) 3.216 2.766 ( 1.401 0.030 2.544) 2.905 2.840 ( 2.527 -2.039 -0.609) 3.304 2.898 ( -1.230 -1.043 -3.513) 3.865 3.754 ( -12.026 1.388 3.590) 12.627 3.902 ( -8.242 -4.782 1.691) 9.678 4.136 ( -6.831 5.449 -2.441) 9.072 4.316 ( -4.680 -1.138 -7.201) 8.663 4.585 ( 5.897 4.432 5.182) 9.015 4.957 ( -0.348 -4.142 -8.322) 9.303 5.605 ( -6.215 -0.539 12.493) 13.964 5.893 ( -6.547 -8.449 2.316) 10.936 6.212 ( 9.048 4.124 10.019) 14.116 6.379 ( 12.682 -2.822 12.282) 17.879 6.593 ( 1.877 5.985 -0.493) 6.292 6.919 ( 12.991 -2.866 -7.268) 15.159 7.497 ( 0.319 1.634 3.817) 4.165 7.587 ( -0.590 -0.634 1.221) 1.497 8.054 ( -0.246 1.374 2.054) 2.483 8.109 ( 1.046 -0.141 -0.607) 1.218 8.750 ( 1.476 3.279 0.392) 3.617 8.905 ( 0.729 0.769 -4.720) 4.837 9.957 ( -2.707 1.546 3.844) 4.949 10.303 ( -4.801 -5.848 -10.665) 13.076 16.646 ( -0.008 3.557 2.600) 4.406 16.856 ( -0.728 -1.490 -7.378) 7.562 17.687 ( 1.316 0.876 0.284) 1.606 17.734 ( 0.583 -0.072 -2.042) 2.125 ======================= Grid point 236 (83/105) ======================= q-point: ( 0.22 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -0.771 6.935 0.020) 6.978 1.092 ( -0.772 11.433 -4.672) 12.375 1.637 ( -6.519 -4.054 8.270) 11.284 1.733 ( -3.284 -7.733 5.036) 9.795 2.043 ( -2.111 0.961 0.954) 2.508 2.124 ( -0.386 1.709 -0.864) 1.954 2.218 ( -0.039 -4.566 2.005) 4.987 2.346 ( -1.189 -1.768 2.920) 3.615 2.639 ( -1.637 0.245 0.924) 1.896 2.797 ( 0.879 -0.263 0.943) 1.315 2.855 ( -1.809 1.116 -0.385) 2.160 2.896 ( 2.181 -1.164 -0.083) 2.474 3.483 ( -14.214 1.550 2.352) 14.491 3.677 ( -13.664 -3.594 -4.273) 14.761 3.991 ( -6.862 5.288 2.178) 8.933 4.186 ( -7.897 -1.066 -6.191) 10.091 4.707 ( 5.904 4.472 3.108) 8.032 4.946 ( -0.717 0.295 -5.186) 5.243 5.500 ( -4.050 -3.989 7.505) 9.414 5.743 ( -7.875 -8.138 -2.367) 11.569 6.420 ( 11.580 5.111 16.181) 20.544 6.643 ( 11.920 -1.693 14.675) 18.982 6.726 ( 10.384 4.592 2.797) 11.693 7.149 ( 9.479 -5.959 -4.997) 12.261 7.510 ( 1.005 1.837 3.871) 4.401 7.575 ( -0.488 -0.207 2.324) 2.384 8.050 ( -0.006 1.412 1.278) 1.904 8.135 ( 1.441 -0.687 -2.227) 2.740 8.800 ( 3.759 2.517 -1.075) 4.650 8.927 ( 1.495 0.721 -4.367) 4.671 9.882 ( -4.632 1.701 2.477) 5.522 10.171 ( -8.218 -4.509 -9.296) 13.201 16.649 ( 0.392 3.048 1.756) 3.539 16.832 ( -1.685 -1.286 -7.046) 7.357 17.720 ( 1.798 0.627 -0.400) 1.946 17.749 ( 0.897 0.137 -1.534) 1.782 ======================= Grid point 237 (84/105) ======================= q-point: ( 0.33 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.562 7.793 -2.295) 8.143 1.066 ( -1.887 10.930 -5.793) 12.514 1.521 ( -4.360 -2.618 5.005) 7.136 1.645 ( -5.538 -7.203 0.993) 9.140 2.006 ( -0.951 2.164 1.820) 2.983 2.102 ( -1.639 1.746 -2.004) 3.123 2.247 ( 1.752 -3.898 5.444) 6.921 2.322 ( -0.722 -4.443 2.277) 5.044 2.628 ( 0.319 0.966 1.508) 1.819 2.756 ( -3.683 4.208 0.488) 5.613 2.873 ( 3.096 -3.283 1.841) 4.874 2.931 ( 1.244 -1.100 0.134) 1.666 3.222 ( -11.501 0.309 -0.585) 11.520 3.399 ( -13.566 -0.303 -4.813) 14.398 3.885 ( -3.570 2.974 2.708) 5.378 4.028 ( -7.484 -0.869 -4.199) 8.626 4.810 ( 4.404 4.439 1.214) 6.370 4.931 ( -0.767 2.591 -3.186) 4.178 5.446 ( -1.446 -4.132 4.239) 6.094 5.602 ( -6.179 -6.135 -2.376) 9.026 6.642 ( 10.171 2.704 15.870) 19.043 6.820 ( 5.900 -1.823 7.766) 9.922 6.952 ( 11.343 3.299 13.573) 17.994 7.279 ( 3.508 -5.734 1.416) 6.870 7.531 ( 0.927 1.581 4.380) 4.748 7.569 ( -0.207 0.007 4.145) 4.150 8.061 ( 1.302 1.420 -1.292) 2.320 8.158 ( 0.563 -0.854 -4.238) 4.360 8.896 ( 5.509 1.155 -2.946) 6.353 8.964 ( 2.263 0.613 -3.638) 4.328 9.788 ( -4.311 1.580 0.219) 4.596 9.992 ( -9.395 -2.837 -7.716) 12.483 16.664 ( 1.158 2.439 0.175) 2.706 16.791 ( -2.405 -0.510 -5.916) 6.406 17.752 ( 1.335 0.166 -0.963) 1.655 17.766 ( 0.805 0.188 -1.003) 1.300 ======================= Grid point 238 (85/105) ======================= q-point: ( 0.44 0.20 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 1.978 8.894 -4.559) 10.188 1.021 ( -2.492 9.899 -5.942) 11.811 1.482 ( 0.561 -2.555 1.188) 2.873 1.537 ( -4.637 -4.534 -0.736) 6.527 2.014 ( 1.653 1.445 1.930) 2.923 2.059 ( -2.574 0.990 -0.311) 2.775 2.277 ( 1.590 -2.058 4.183) 4.925 2.308 ( -1.201 -2.681 3.230) 4.366 2.646 ( 1.564 1.493 2.475) 3.287 2.690 ( -2.791 3.020 2.324) 4.724 2.951 ( 2.545 -2.283 0.359) 3.438 2.962 ( 3.494 -4.680 0.898) 5.909 3.056 ( -3.830 1.073 -3.275) 5.152 3.159 ( -10.270 0.454 -2.870) 10.673 3.855 ( 0.570 1.025 0.557) 1.298 3.906 ( -4.545 -0.237 -1.947) 4.950 4.879 ( 2.511 4.212 -0.197) 4.907 4.913 ( -1.148 3.723 -1.539) 4.189 5.445 ( 1.420 -3.956 1.420) 4.436 5.500 ( -4.032 -4.628 -0.934) 6.209 6.804 ( 5.934 0.514 12.492) 13.839 6.871 ( -0.658 -0.960 8.668) 8.746 7.157 ( 8.888 0.736 14.466) 16.994 7.283 ( -3.290 -2.785 9.283) 10.235 7.546 ( 0.742 0.630 5.517) 5.603 7.561 ( -0.674 0.045 5.250) 5.293 8.103 ( 2.642 0.972 -4.516) 5.322 8.148 ( -1.567 -0.083 -5.450) 5.671 8.990 ( 3.150 0.109 -3.581) 4.771 9.006 ( 1.298 0.240 -3.016) 3.292 9.742 ( 0.537 0.723 -2.914) 3.050 9.822 ( -7.090 -1.008 -5.825) 9.231 16.696 ( 1.993 1.653 -1.915) 3.220 16.741 ( -2.506 0.610 -4.090) 4.835 17.771 ( 0.645 -0.078 -0.984) 1.179 17.777 ( 0.141 0.010 -0.891) 0.903 ======================= Grid point 243 (86/105) ======================= q-point: ( 0.00 0.40 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.000 11.719 5.677) 13.022 1.328 ( 0.000 7.455 -0.924) 7.512 1.516 ( 0.000 -5.677 7.415) 9.339 1.698 ( 0.000 -13.141 -0.323) 13.145 2.038 ( 0.000 4.712 5.793) 7.467 2.150 ( 0.000 -5.191 0.892) 5.267 2.362 ( 0.000 4.439 4.911) 6.619 2.393 ( 0.000 1.302 5.915) 6.057 2.740 ( 0.000 0.974 -1.458) 1.754 2.750 ( 0.000 1.419 -1.642) 2.170 2.755 ( 0.000 -2.066 0.217) 2.078 2.831 ( 0.000 -4.624 -5.568) 7.238 3.907 ( 0.000 0.799 3.482) 3.572 3.929 ( 0.000 -1.730 3.797) 4.172 4.284 ( 0.000 2.991 -4.490) 5.395 4.333 ( 0.000 -1.993 -5.693) 6.032 4.636 ( 0.000 7.290 3.144) 7.939 4.795 ( 0.000 -8.451 -2.396) 8.784 5.782 ( 0.000 4.496 13.133) 13.881 5.880 ( 0.000 -5.552 11.382) 12.664 6.074 ( 0.000 2.058 2.885) 3.544 6.144 ( 0.000 -4.569 -0.092) 4.570 6.722 ( 0.000 1.250 -1.567) 2.004 6.724 ( 0.000 1.287 -2.353) 2.682 7.532 ( 0.000 2.030 2.104) 2.924 7.569 ( 0.000 -1.612 1.093) 1.947 8.084 ( 0.000 1.106 1.178) 1.616 8.097 ( 0.000 -0.277 0.421) 0.504 8.823 ( 0.000 4.588 1.037) 4.704 8.892 ( 0.000 -1.858 -1.143) 2.182 10.049 ( 0.000 5.424 -1.279) 5.573 10.194 ( 0.000 -8.466 -7.113) 11.057 16.736 ( 0.000 4.630 -1.676) 4.924 16.816 ( 0.000 -3.220 -5.386) 6.275 17.696 ( 0.000 1.256 0.241) 1.279 17.718 ( 0.000 -0.808 -0.885) 1.198 ======================= Grid point 244 (87/105) ======================= q-point: ( 0.11 0.40 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -0.721 12.320 5.328) 13.442 1.331 ( 0.181 7.506 -0.991) 7.573 1.508 ( -1.029 -6.733 6.862) 9.669 1.668 ( -3.140 -11.501 0.486) 11.932 2.032 ( -0.177 3.157 5.214) 6.098 2.126 ( -2.127 -4.776 1.021) 5.327 2.307 ( -4.235 4.439 3.557) 7.092 2.365 ( -3.050 -1.051 4.805) 5.788 2.713 ( -1.379 2.780 -0.667) 3.175 2.754 ( 0.614 -1.182 0.915) 1.616 2.807 ( 3.352 -0.367 -2.336) 4.103 2.848 ( 1.131 -3.475 -4.410) 5.727 3.787 ( -10.656 1.840 2.717) 11.150 3.829 ( -9.263 -2.618 2.140) 9.861 4.227 ( -5.525 3.655 -3.804) 7.639 4.284 ( -4.827 -2.145 -5.436) 7.579 4.702 ( 5.613 6.873 2.840) 9.317 4.843 ( 4.106 -6.841 -1.121) 8.057 5.624 ( -10.274 3.016 7.024) 12.806 5.730 ( -9.297 -7.237 4.557) 12.632 6.278 ( 12.914 2.666 9.027) 15.980 6.327 ( 14.203 -2.443 10.226) 17.671 6.721 ( 3.319 6.425 -1.635) 7.414 6.838 ( 7.753 -5.109 -3.739) 10.009 7.534 ( 0.298 1.910 2.159) 2.898 7.568 ( -0.119 -1.346 1.235) 1.831 8.083 ( -0.062 1.309 1.069) 1.691 8.102 ( 0.467 -0.610 0.130) 0.779 8.832 ( 0.979 4.384 0.566) 4.528 8.899 ( 0.704 -1.836 -1.311) 2.364 10.022 ( -2.762 5.217 -1.426) 6.073 10.158 ( -3.603 -7.854 -6.864) 11.036 16.731 ( -0.441 4.449 -1.529) 4.725 16.809 ( -0.684 -3.195 -5.204) 6.144 17.709 ( 1.141 1.137 -0.031) 1.612 17.727 ( 0.858 -0.636 -0.953) 1.432 ======================= Grid point 245 (88/105) ======================= q-point: ( 0.22 0.40 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( -0.330 13.125 4.163) 13.774 1.329 ( -0.619 9.109 -1.445) 9.244 1.466 ( -3.254 -9.326 5.283) 11.201 1.582 ( -5.023 -8.821 1.479) 10.258 2.043 ( 0.960 0.678 3.452) 3.646 2.092 ( -0.366 -3.636 1.774) 4.062 2.226 ( -3.446 3.460 2.061) 5.300 2.290 ( -3.936 -3.026 3.011) 5.807 2.692 ( -0.750 4.170 0.253) 4.245 2.767 ( 0.715 -2.691 1.339) 3.089 2.855 ( -0.530 -0.497 -3.020) 3.106 2.866 ( 1.996 -1.513 -1.917) 3.154 3.536 ( -13.773 3.467 1.013) 14.239 3.607 ( -12.348 -3.473 -1.004) 12.866 4.089 ( -7.685 4.161 -1.622) 8.888 4.153 ( -7.791 -2.322 -4.185) 9.144 4.820 ( 5.678 6.222 2.307) 8.734 4.923 ( 3.469 -3.299 -0.291) 4.796 5.460 ( -6.007 1.495 3.723) 7.224 5.567 ( -6.856 -8.260 0.850) 10.769 6.520 ( 11.145 4.509 14.110) 18.538 6.595 ( 11.630 -3.053 14.006) 18.459 6.848 ( 8.972 7.335 0.687) 11.609 7.005 ( 8.467 -7.968 -1.940) 11.788 7.544 ( 0.672 1.465 2.375) 2.871 7.566 ( 0.027 -0.744 1.840) 1.985 8.084 ( 0.224 1.748 0.272) 1.783 8.115 ( 0.810 -1.327 -0.996) 1.847 8.866 ( 2.493 3.575 -0.828) 4.436 8.922 ( 1.620 -1.598 -1.820) 2.914 9.944 ( -4.924 4.603 -1.886) 6.999 10.057 ( -6.351 -6.291 -6.282) 10.926 16.723 ( -0.304 3.887 -1.403) 4.144 16.791 ( -1.060 -2.807 -4.683) 5.562 17.735 ( 1.381 0.812 -0.590) 1.707 17.747 ( 1.085 -0.340 -0.944) 1.478 ======================= Grid point 246 (89/105) ======================= q-point: ( 0.33 0.40 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( 0.462 12.604 1.910) 12.756 1.296 ( -2.860 11.105 -2.526) 11.742 1.403 ( -2.194 -9.842 3.331) 10.619 1.486 ( -4.335 -8.044 0.977) 9.190 2.051 ( -0.014 2.411 1.531) 2.856 2.106 ( -0.315 -2.495 0.287) 2.532 2.195 ( 1.150 0.327 3.969) 4.145 2.236 ( -0.840 -3.417 2.782) 4.486 2.686 ( 0.309 4.472 0.850) 4.562 2.787 ( 1.336 -5.059 1.218) 5.372 2.825 ( -2.071 2.973 -1.342) 3.864 2.887 ( 0.176 -3.024 -1.306) 3.299 3.273 ( -11.969 4.371 -1.278) 12.806 3.360 ( -12.188 -3.566 -2.566) 12.955 3.951 ( -5.686 3.170 -0.072) 6.510 4.002 ( -6.899 -1.881 -2.447) 7.558 4.916 ( 3.946 5.286 1.419) 6.747 4.975 ( 1.725 0.321 -0.215) 1.768 5.381 ( -2.177 -0.451 1.868) 2.904 5.458 ( -4.266 -7.010 -0.411) 8.216 6.708 ( 7.670 3.556 11.923) 14.616 6.774 ( 6.350 -2.870 9.367) 11.674 7.036 ( 8.975 5.049 10.725) 14.868 7.152 ( 5.939 -6.413 6.147) 10.686 7.556 ( 0.324 0.865 3.254) 3.383 7.567 ( -0.061 -0.293 3.049) 3.064 8.096 ( 1.143 1.942 -1.942) 2.975 8.133 ( 0.890 -1.600 -3.012) 3.525 8.930 ( 3.770 2.007 -2.750) 5.079 8.963 ( 2.426 -0.977 -2.621) 3.703 9.839 ( -5.221 3.487 -2.655) 6.817 9.919 ( -7.221 -4.209 -5.589) 10.055 16.721 ( 0.211 2.925 -1.666) 3.372 16.769 ( -1.120 -1.733 -3.949) 4.455 17.758 ( 0.922 0.455 -0.892) 1.361 17.766 ( 0.735 -0.239 -0.802) 1.114 ======================= Grid point 247 (90/105) ======================= q-point: ( 0.44 0.40 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 1.573 10.797 -1.172) 10.974 1.232 ( -3.041 9.802 -3.064) 10.710 1.388 ( 0.457 -7.019 1.649) 7.224 1.418 ( -2.517 -7.023 0.624) 7.486 2.051 ( 0.385 2.001 0.782) 2.183 2.074 ( -1.844 0.043 -0.239) 1.860 2.239 ( 2.016 -1.156 4.232) 4.828 2.251 ( 0.991 -2.332 3.934) 4.680 2.709 ( 2.071 4.608 0.880) 5.128 2.763 ( -2.979 3.293 -0.189) 4.445 2.845 ( 3.123 -4.997 1.378) 6.051 2.882 ( -0.584 -4.634 -0.300) 4.681 3.099 ( -4.266 2.729 -3.151) 5.965 3.147 ( -8.263 -1.707 -2.966) 8.944 3.879 ( -1.372 1.220 -0.143) 1.842 3.898 ( -3.250 -0.647 -1.072) 3.483 4.974 ( 1.935 4.240 0.520) 4.690 4.993 ( 0.050 2.815 -0.056) 2.816 5.365 ( 0.391 -2.568 0.555) 2.656 5.393 ( -2.368 -4.878 -0.352) 5.433 6.820 ( 3.589 1.120 7.580) 8.461 6.846 ( 1.059 -1.398 5.942) 6.196 7.180 ( 5.109 1.627 17.249) 18.063 7.224 ( 0.871 -2.763 14.900) 15.179 7.556 ( -0.053 0.390 4.210) 4.229 7.561 ( -0.456 -0.103 4.010) 4.037 8.125 ( 1.461 1.108 -4.239) 4.618 8.142 ( -0.137 -0.584 -4.558) 4.598 8.996 ( 2.330 0.497 -3.982) 4.641 9.005 ( 1.345 -0.286 -3.549) 3.806 9.764 ( -1.562 1.414 -3.657) 4.221 9.795 ( -4.542 -1.579 -4.732) 6.747 16.731 ( 0.708 1.544 -2.308) 2.865 16.748 ( -1.004 -0.133 -3.125) 3.285 17.772 ( 0.419 0.109 -0.821) 0.928 17.775 ( 0.120 -0.164 -0.756) 0.783 ======================= Grid point 270 (91/105) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 0.000 0.000 -2.490) 2.490 0.935 ( 0.000 0.000 2.490) 2.490 2.017 ( 0.000 0.000 -0.105) 0.105 2.017 ( 0.000 0.000 0.105) 0.105 2.118 ( 0.000 0.000 -0.920) 0.920 2.118 ( 0.000 0.000 0.920) 0.920 2.227 ( 0.000 0.000 -4.087) 4.087 2.227 ( 0.000 0.000 4.087) 4.087 2.807 ( 0.000 0.000 -2.507) 2.507 2.807 ( 0.000 0.000 2.507) 2.507 2.836 ( 0.000 0.000 -4.766) 4.766 2.836 ( 0.000 0.000 4.766) 4.766 3.996 ( 0.000 0.000 -6.717) 6.717 3.996 ( 0.000 0.000 6.717) 6.717 4.207 ( 0.000 0.000 -7.966) 7.966 4.207 ( 0.000 0.000 7.966) 7.966 4.708 ( 0.000 0.000 -14.747) 14.747 4.708 ( 0.000 0.000 14.747) 14.747 5.984 ( 0.000 0.000 -9.869) 9.869 5.984 ( 0.000 0.000 9.869) 9.869 6.326 ( 0.000 0.000 -14.200) 14.200 6.326 ( 0.000 0.000 14.200) 14.200 6.533 ( 0.000 0.000 -8.352) 8.352 6.533 ( 0.000 0.000 8.352) 8.352 7.577 ( 0.000 0.000 -3.799) 3.799 7.577 ( 0.000 0.000 3.799) 3.799 8.084 ( 0.000 0.000 -1.300) 1.300 8.084 ( 0.000 0.000 1.300) 1.300 8.759 ( 0.000 0.000 -5.107) 5.107 8.759 ( 0.000 0.000 5.107) 5.107 10.162 ( 0.000 0.000 -11.509) 11.509 10.162 ( 0.000 0.000 11.509) 11.509 16.726 ( 0.000 0.000 -6.660) 6.660 16.726 ( 0.000 0.000 6.660) 6.660 17.685 ( 0.000 0.000 -1.552) 1.552 17.685 ( 0.000 0.000 1.552) 1.552 ======================= Grid point 272 (92/105) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.920 ( -1.529 0.000 -1.563) 2.187 0.920 ( -1.529 0.000 1.563) 2.187 1.966 ( -4.980 0.000 -1.762) 5.282 1.966 ( -4.980 0.000 1.762) 5.282 2.087 ( -2.404 0.000 -1.312) 2.739 2.087 ( -2.404 0.000 1.312) 2.739 2.269 ( 3.491 0.000 -0.020) 3.491 2.269 ( 3.491 0.000 0.020) 3.491 2.788 ( -2.230 0.000 -2.885) 3.646 2.788 ( -2.230 0.000 2.885) 3.646 2.850 ( 1.659 0.000 -0.697) 1.799 2.850 ( 1.659 0.000 0.697) 1.799 3.858 ( -12.474 0.000 -7.363) 14.485 3.858 ( -12.474 0.000 7.363) 14.485 4.165 ( -4.142 0.000 -7.645) 8.695 4.165 ( -4.142 0.000 7.645) 8.695 4.736 ( 2.158 0.000 -11.855) 12.050 4.736 ( 2.158 0.000 11.855) 12.050 5.877 ( -8.575 0.000 -9.298) 12.648 5.877 ( -8.575 0.000 9.298) 12.648 6.408 ( 8.741 0.000 -9.170) 12.669 6.408 ( 8.741 0.000 9.170) 12.669 6.703 ( 13.389 0.000 -12.615) 18.396 6.703 ( 13.389 0.000 12.615) 18.396 7.577 ( 0.101 0.000 -3.533) 3.534 7.577 ( 0.101 0.000 3.533) 3.534 8.086 ( 0.151 0.000 -1.711) 1.718 8.086 ( 0.151 0.000 1.711) 1.718 8.769 ( 1.078 0.000 -4.873) 4.991 8.769 ( 1.078 0.000 4.873) 4.991 10.121 ( -4.056 0.000 -10.889) 11.620 10.121 ( -4.056 0.000 10.889) 11.620 16.721 ( -0.534 0.000 -6.430) 6.452 16.721 ( -0.534 0.000 6.430) 6.452 17.694 ( 0.943 0.000 -1.323) 1.625 17.694 ( 0.943 0.000 1.323) 1.625 ======================= Grid point 274 (93/105) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.880 ( -2.285 0.000 -0.064) 2.285 0.880 ( -2.285 0.000 0.064) 2.285 1.829 ( -8.346 0.000 -4.598) 9.528 1.829 ( -8.346 0.000 4.598) 9.528 2.049 ( -1.266 0.000 -1.713) 2.130 2.049 ( -1.266 0.000 1.713) 2.130 2.337 ( 2.866 0.000 -1.089) 3.066 2.337 ( 2.866 0.000 1.089) 3.066 2.729 ( -3.235 0.000 -2.263) 3.948 2.729 ( -3.235 0.000 2.263) 3.948 2.893 ( 2.479 0.000 -1.657) 2.982 2.893 ( 2.479 0.000 1.657) 2.982 3.566 ( -15.662 0.000 -6.418) 16.926 3.566 ( -15.662 0.000 6.418) 16.926 4.058 ( -6.178 0.000 -6.568) 9.017 4.058 ( -6.178 0.000 6.568) 9.017 4.778 ( 1.995 0.000 -7.444) 7.706 4.778 ( 1.995 0.000 7.444) 7.706 5.711 ( -7.525 0.000 -6.507) 9.948 5.711 ( -7.525 0.000 6.507) 9.948 6.631 ( 12.404 0.000 -7.475) 14.482 6.631 ( 12.404 0.000 7.475) 14.482 6.973 ( 12.744 0.000 -14.395) 19.225 6.973 ( 12.744 0.000 14.395) 19.225 7.587 ( 1.016 0.000 -2.998) 3.166 7.587 ( 1.016 0.000 2.998) 3.166 8.088 ( -0.050 0.000 -2.758) 2.758 8.088 ( -0.050 0.000 2.758) 2.758 8.805 ( 2.660 0.000 -3.873) 4.699 8.805 ( 2.660 0.000 3.873) 4.699 10.009 ( -7.025 0.000 -9.206) 11.580 10.009 ( -7.025 0.000 9.206) 11.580 16.705 ( -0.953 0.000 -5.557) 5.638 16.705 ( -0.953 0.000 5.557) 5.638 17.719 ( 1.437 0.000 -0.761) 1.626 17.719 ( 1.437 0.000 0.761) 1.626 ======================= Grid point 276 (94/105) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.836 ( -1.975 0.000 -0.233) 1.989 0.836 ( -1.975 0.000 0.233) 1.989 1.660 ( -7.992 0.000 -4.697) 9.270 1.660 ( -7.992 0.000 4.697) 9.270 2.034 ( -0.305 0.000 -2.084) 2.106 2.034 ( -0.305 0.000 2.084) 2.106 2.368 ( 0.107 0.000 -2.160) 2.163 2.368 ( 0.107 0.000 2.160) 2.163 2.683 ( -0.950 0.000 -0.227) 0.977 2.683 ( -0.950 0.000 0.227) 0.977 2.941 ( 2.189 0.000 -0.087) 2.191 2.941 ( 2.189 0.000 0.087) 2.191 3.278 ( -12.669 0.000 -3.422) 13.123 3.278 ( -12.669 0.000 3.422) 13.123 3.941 ( -5.141 0.000 -4.460) 6.806 3.941 ( -5.141 0.000 4.460) 6.806 4.814 ( 1.628 0.000 -3.756) 4.094 4.814 ( 1.628 0.000 3.756) 4.094 5.587 ( -4.889 0.000 -4.024) 6.333 5.587 ( -4.889 0.000 4.024) 6.333 6.852 ( 8.959 0.000 -5.045) 10.281 6.852 ( 8.959 0.000 5.045) 10.281 7.188 ( 8.865 0.000 -11.381) 14.426 7.188 ( 8.865 0.000 11.381) 14.426 7.617 ( 1.850 0.000 -2.508) 3.116 7.617 ( 1.850 0.000 2.508) 3.116 8.080 ( -0.829 0.000 -3.524) 3.620 8.080 ( -0.829 0.000 3.524) 3.620 8.877 ( 4.449 0.000 -1.818) 4.806 8.877 ( 4.449 0.000 1.818) 4.806 9.858 ( -7.737 0.000 -6.621) 10.183 9.858 ( -7.737 0.000 6.621) 10.183 16.686 ( -0.946 0.000 -3.823) 3.939 16.686 ( -0.946 0.000 3.823) 3.939 17.747 ( 1.238 0.000 -0.228) 1.259 17.747 ( 1.238 0.000 0.228) 1.259 ======================= Grid point 278 (95/105) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.807 ( -0.799 0.000 -0.213) 0.827 0.807 ( -0.799 0.000 0.213) 0.827 1.541 ( -3.406 0.000 -2.020) 3.960 1.541 ( -3.406 0.000 2.020) 3.960 2.032 ( -0.014 0.000 -1.002) 1.002 2.032 ( -0.014 0.000 1.002) 1.002 2.356 ( -0.644 0.000 -0.847) 1.064 2.356 ( -0.644 0.000 0.847) 1.064 2.686 ( 0.658 0.000 -0.133) 0.671 2.686 ( 0.658 0.000 0.133) 0.671 2.977 ( 1.468 0.000 -1.112) 1.842 2.977 ( 1.468 0.000 1.112) 1.842 3.089 ( -5.853 0.000 -1.390) 6.016 3.089 ( -5.853 0.000 1.390) 6.016 3.868 ( -1.925 0.000 -1.572) 2.485 3.868 ( -1.925 0.000 1.572) 2.485 4.838 ( 0.711 0.000 -1.058) 1.275 4.838 ( 0.711 0.000 1.058) 1.275 5.520 ( -1.775 0.000 -1.448) 2.290 5.520 ( -1.775 0.000 1.448) 2.290 6.968 ( 2.797 0.000 -1.742) 3.295 6.968 ( 2.797 0.000 1.742) 3.295 7.317 ( 3.699 0.000 -4.495) 5.821 7.317 ( 3.699 0.000 4.495) 5.821 7.648 ( 0.932 0.000 -1.152) 1.482 7.648 ( 0.932 0.000 1.152) 1.482 8.060 ( -0.813 0.000 -1.947) 2.110 8.060 ( -0.813 0.000 1.947) 2.110 8.959 ( 2.897 0.000 -0.163) 2.902 8.959 ( 2.897 0.000 0.163) 2.902 9.732 ( -3.952 0.000 -2.638) 4.751 9.732 ( -3.952 0.000 2.638) 4.751 16.672 ( -0.397 0.000 -1.366) 1.423 16.672 ( -0.397 0.000 1.366) 1.423 17.764 ( 0.480 0.000 -0.026) 0.480 17.764 ( 0.480 0.000 0.026) 0.480 ======================= Grid point 288 (96/105) ======================= q-point: ( 0.00 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 9.765 -2.869) 10.177 1.040 ( 0.000 9.765 2.869) 10.177 1.895 ( 0.000 -10.641 -4.524) 11.563 1.895 ( 0.000 -10.641 4.524) 11.563 2.114 ( 0.000 0.371 -5.502) 5.514 2.114 ( 0.000 0.371 5.502) 5.514 2.317 ( 0.000 6.764 -2.691) 7.279 2.317 ( 0.000 6.764 2.691) 7.279 2.777 ( 0.000 -2.692 -3.324) 4.277 2.777 ( 0.000 -2.692 3.324) 4.277 2.816 ( 0.000 -2.086 -3.018) 3.668 2.816 ( 0.000 -2.086 3.018) 3.668 3.979 ( 0.000 -1.232 -4.071) 4.254 3.979 ( 0.000 -1.232 4.071) 4.254 4.227 ( 0.000 1.431 -5.296) 5.486 4.227 ( 0.000 1.431 5.296) 5.486 4.712 ( 0.000 0.312 -11.738) 11.742 4.712 ( 0.000 0.312 11.738) 11.742 5.970 ( 0.000 -1.276 -8.162) 8.261 5.970 ( 0.000 -1.276 8.162) 8.261 6.240 ( 0.000 -5.859 -6.722) 8.917 6.240 ( 0.000 -5.859 6.722) 8.917 6.609 ( 0.000 5.004 -1.897) 5.351 6.609 ( 0.000 5.004 1.897) 5.351 7.576 ( 0.000 -0.118 -3.054) 3.057 7.576 ( 0.000 -0.118 3.054) 3.057 8.090 ( 0.000 0.528 -0.930) 1.069 8.090 ( 0.000 0.528 0.930) 1.069 8.797 ( 0.000 3.374 -4.541) 5.658 8.797 ( 0.000 3.374 4.541) 5.658 10.130 ( 0.000 -2.916 -9.588) 10.022 10.130 ( 0.000 -2.916 9.588) 10.022 16.731 ( 0.000 0.471 -5.328) 5.348 16.731 ( 0.000 0.471 5.328) 5.348 17.692 ( 0.000 0.646 -1.282) 1.436 17.692 ( 0.000 0.646 1.282) 1.436 ======================= Grid point 290 (97/105) ======================= q-point: ( 0.11 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( -2.343 9.310 0.000) 9.600 1.054 ( -0.007 10.858 0.000) 10.858 1.862 ( -4.245 -9.552 0.000) 10.453 1.866 ( -2.439 -9.177 0.000) 9.496 2.082 ( -2.643 1.226 0.000) 2.913 2.123 ( 0.678 -1.032 0.000) 1.235 2.240 ( -2.827 4.142 0.000) 5.015 2.376 ( 1.664 5.018 0.000) 5.287 2.724 ( -4.428 -3.713 0.000) 5.779 2.779 ( 0.673 -1.444 0.000) 1.593 2.828 ( 3.058 -1.490 0.000) 3.402 2.860 ( 1.020 -1.184 0.000) 1.563 3.841 ( -11.002 -0.950 0.000) 11.043 3.852 ( -12.949 -0.751 -0.000) 12.971 4.178 ( -4.498 1.296 0.000) 4.681 4.187 ( -4.053 1.533 -0.000) 4.334 4.708 ( 2.700 0.453 0.000) 2.738 4.796 ( 3.804 2.500 0.000) 4.552 5.778 ( -11.145 -5.842 0.000) 12.583 5.855 ( -8.684 -4.191 0.000) 9.642 6.385 ( 13.356 0.388 0.000) 13.361 6.494 ( 12.246 3.512 0.000) 12.740 6.614 ( 9.124 -2.266 -0.000) 9.401 6.772 ( 9.925 1.631 0.000) 10.058 7.576 ( 0.142 -0.110 0.000) 0.179 7.576 ( 0.066 -0.088 -0.000) 0.110 8.089 ( -0.006 0.443 -0.000) 0.443 8.095 ( 0.225 0.560 0.000) 0.604 8.790 ( 0.163 2.851 0.000) 2.856 8.820 ( 1.564 3.504 0.000) 3.838 10.088 ( -3.974 -2.721 -0.000) 4.817 10.096 ( -3.490 -2.504 0.000) 4.295 16.726 ( -0.573 0.478 0.000) 0.746 16.727 ( -0.415 0.510 -0.000) 0.658 17.698 ( 0.717 0.547 0.000) 0.902 17.705 ( 1.105 0.705 -0.000) 1.310 ======================= Grid point 292 (98/105) ======================= q-point: ( 0.22 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.955 ( -2.150 9.669 0.000) 9.905 1.040 ( -1.365 12.009 0.000) 12.087 1.737 ( -7.577 -7.259 0.000) 10.493 1.783 ( -6.266 -6.629 0.000) 9.122 2.034 ( -1.528 1.096 0.000) 1.880 2.112 ( -1.830 2.485 0.000) 3.086 2.248 ( 3.291 -3.661 0.000) 4.923 2.377 ( -1.551 -0.105 0.000) 1.554 2.654 ( -2.105 -1.442 0.000) 2.552 2.789 ( -0.226 0.852 0.000) 0.882 2.865 ( 0.164 -1.691 0.000) 1.699 2.891 ( 2.870 -1.455 0.000) 3.218 3.537 ( -17.178 -0.453 0.000) 17.183 3.594 ( -13.159 0.602 -0.000) 13.173 4.063 ( -6.572 1.000 0.000) 6.648 4.080 ( -6.278 1.335 -0.000) 6.418 4.781 ( 3.870 2.287 0.000) 4.495 4.847 ( 1.587 4.336 0.000) 4.617 5.602 ( -6.589 -6.917 0.000) 9.553 5.687 ( -7.720 -4.724 0.000) 9.050 6.658 ( 7.859 3.156 0.000) 8.469 6.671 ( 14.020 2.861 -0.000) 14.309 6.924 ( 16.618 -2.943 -0.000) 16.877 6.973 ( 10.143 -1.641 0.000) 10.275 7.583 ( 0.754 -0.236 0.000) 0.790 7.586 ( 0.959 -0.183 -0.000) 0.976 8.088 ( -0.204 0.307 -0.000) 0.369 8.097 ( -0.039 0.499 0.000) 0.501 8.808 ( 1.840 1.993 0.000) 2.713 8.860 ( 2.491 3.109 0.000) 3.984 9.978 ( -6.856 -2.104 -0.000) 7.172 9.998 ( -6.202 -1.603 0.000) 6.406 16.710 ( -0.910 0.598 -0.000) 1.089 16.716 ( -0.680 0.721 0.000) 0.991 17.718 ( 1.211 0.356 0.000) 1.262 17.732 ( 1.429 0.647 -0.000) 1.569 ======================= Grid point 294 (99/105) ======================= q-point: ( 0.33 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -0.820 10.530 0.000) 10.562 1.002 ( -2.367 12.344 0.000) 12.569 1.593 ( -6.307 -5.254 0.000) 8.208 1.637 ( -7.564 -4.089 0.000) 8.598 2.025 ( 0.320 0.727 0.000) 0.794 2.075 ( -1.639 2.155 0.000) 2.708 2.320 ( 2.996 -4.002 0.000) 4.999 2.336 ( -1.849 -3.042 -0.000) 3.560 2.643 ( 0.705 0.272 0.000) 0.756 2.760 ( -2.268 3.129 0.000) 3.865 2.892 ( 2.726 -3.669 0.000) 4.571 2.931 ( 1.090 -2.080 0.000) 2.349 3.221 ( -13.790 -0.625 0.000) 13.804 3.342 ( -11.866 1.657 0.000) 11.981 3.941 ( -5.252 0.582 0.000) 5.284 3.958 ( -5.530 0.950 -0.000) 5.611 4.848 ( 2.713 3.717 0.000) 4.602 4.871 ( 1.082 4.765 -0.000) 4.886 5.506 ( -3.341 -5.829 0.000) 6.718 5.558 ( -5.245 -4.316 -0.000) 6.792 6.812 ( 7.091 -1.041 0.000) 7.167 6.884 ( 6.726 0.235 -0.000) 6.730 7.178 ( 10.362 0.119 -0.000) 10.363 7.203 ( 10.981 0.500 0.000) 10.993 7.608 ( 1.652 -0.681 0.000) 1.787 7.612 ( 1.508 -0.606 -0.000) 1.625 8.077 ( -0.821 0.255 -0.000) 0.860 8.091 ( -0.655 0.524 0.000) 0.839 8.866 ( 3.907 0.771 0.000) 3.983 8.919 ( 3.271 1.907 0.000) 3.786 9.833 ( -7.252 -1.248 -0.000) 7.359 9.861 ( -7.126 -0.577 0.000) 7.149 16.693 ( -0.714 0.913 -0.000) 1.159 16.701 ( -0.752 1.090 0.000) 1.324 17.742 ( 1.194 0.104 0.000) 1.198 17.757 ( 0.981 0.408 0.000) 1.063 ======================= Grid point 296 (100/105) ======================= q-point: ( 0.44 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.790 11.218 0.000) 11.246 0.955 ( -2.181 11.776 0.000) 11.976 1.506 ( -2.093 -3.162 0.000) 3.792 1.520 ( -3.548 -2.681 0.000) 4.447 2.036 ( 0.605 0.783 0.000) 0.989 2.050 ( -0.942 1.153 0.000) 1.489 2.323 ( 0.649 -2.318 0.000) 2.407 2.344 ( -0.577 -1.901 0.000) 1.986 2.673 ( 2.072 0.503 0.000) 2.132 2.716 ( -2.139 1.707 0.000) 2.736 2.947 ( 1.158 -2.569 0.000) 2.818 2.974 ( 4.860 -4.647 0.000) 6.725 3.020 ( -5.401 0.665 0.000) 5.442 3.132 ( -9.223 0.687 0.000) 9.248 3.870 ( -1.680 0.377 0.000) 1.722 3.877 ( -2.383 0.542 -0.000) 2.444 4.885 ( 1.019 4.372 0.000) 4.489 4.889 ( 0.524 4.643 -0.000) 4.672 5.466 ( -0.681 -4.558 0.000) 4.609 5.482 ( -2.342 -4.067 -0.000) 4.693 6.920 ( 3.586 -2.827 0.000) 4.566 6.950 ( 0.594 -2.465 -0.000) 2.536 7.341 ( 4.862 2.382 -0.000) 5.414 7.350 ( 3.759 2.318 0.000) 4.416 7.637 ( 0.900 -0.997 0.000) 1.343 7.637 ( 0.802 -1.001 -0.000) 1.283 8.063 ( -0.271 0.593 -0.000) 0.652 8.072 ( -1.006 0.774 0.000) 1.270 8.946 ( 3.401 -0.341 0.000) 3.419 8.970 ( 1.185 0.160 0.000) 1.195 9.723 ( -2.875 -0.221 -0.000) 2.884 9.740 ( -4.298 0.124 0.000) 4.300 16.685 ( -0.116 1.252 -0.000) 1.258 16.688 ( -0.479 1.339 0.000) 1.422 17.762 ( 0.704 -0.016 0.000) 0.704 17.768 ( 0.119 0.115 0.000) 0.166 ======================= Grid point 306 (101/105) ======================= q-point: ( 0.00 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 0.000 12.407 -3.418) 12.870 1.280 ( 0.000 12.407 3.418) 12.870 1.646 ( 0.000 -12.598 -4.605) 13.414 1.646 ( 0.000 -12.598 4.605) 13.414 2.127 ( 0.000 0.569 -2.805) 2.862 2.127 ( 0.000 0.569 2.805) 2.862 2.449 ( 0.000 5.066 -1.721) 5.350 2.449 ( 0.000 5.066 1.721) 5.350 2.721 ( 0.000 -2.214 -2.759) 3.537 2.721 ( 0.000 -2.214 2.759) 3.537 2.759 ( 0.000 -2.650 -0.503) 2.697 2.759 ( 0.000 -2.650 0.503) 2.697 3.962 ( 0.000 -0.369 -1.019) 1.084 3.962 ( 0.000 -0.369 1.019) 1.084 4.248 ( 0.000 0.582 -1.636) 1.737 4.248 ( 0.000 0.582 1.636) 1.737 4.718 ( 0.000 0.199 -4.361) 4.365 4.718 ( 0.000 0.199 4.361) 4.365 5.946 ( 0.000 -0.762 -3.236) 3.324 5.946 ( 0.000 -0.762 3.236) 3.324 6.149 ( 0.000 -2.571 -1.697) 3.081 6.149 ( 0.000 -2.571 1.697) 3.081 6.683 ( 0.000 2.009 -0.056) 2.010 6.683 ( 0.000 2.009 0.056) 2.010 7.574 ( 0.000 -0.055 -1.155) 1.156 7.574 ( 0.000 -0.055 1.155) 1.156 8.100 ( 0.000 0.290 -0.287) 0.408 8.100 ( 0.000 0.290 0.287) 0.408 8.863 ( 0.000 2.291 -2.030) 3.061 8.863 ( 0.000 2.291 2.030) 3.061 10.072 ( 0.000 -1.986 -3.884) 4.362 10.072 ( 0.000 -1.986 3.884) 4.362 16.740 ( 0.000 0.287 -1.998) 2.019 16.740 ( 0.000 0.287 1.998) 2.019 17.704 ( 0.000 0.400 -0.506) 0.645 17.704 ( 0.000 0.400 0.506) 0.645 ======================= Grid point 308 (102/105) ======================= q-point: ( 0.11 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( -1.676 13.782 -0.000) 13.883 1.302 ( 0.747 11.930 0.000) 11.953 1.616 ( -2.725 -12.913 0.000) 13.197 1.641 ( -1.183 -12.221 -0.000) 12.278 2.104 ( -2.063 0.712 -0.000) 2.182 2.109 ( -1.156 -0.060 0.000) 1.157 2.354 ( -5.547 5.734 0.000) 7.978 2.430 ( -4.051 -0.844 0.000) 4.138 2.703 ( -0.619 2.605 0.000) 2.677 2.755 ( 1.513 -0.363 0.000) 1.556 2.783 ( 3.011 -2.478 0.000) 3.900 2.796 ( 1.987 -4.760 -0.000) 5.158 3.832 ( -10.779 0.004 0.000) 10.779 3.838 ( -11.919 -0.566 0.000) 11.932 4.202 ( -4.395 0.923 0.000) 4.491 4.209 ( -4.138 0.407 -0.000) 4.158 4.752 ( 4.662 3.387 0.000) 5.763 4.809 ( 5.733 -1.449 0.000) 5.913 5.703 ( -13.043 -0.680 0.000) 13.060 5.752 ( -11.364 -4.846 0.000) 12.354 6.411 ( 17.644 2.079 0.000) 17.766 6.467 ( 20.342 -3.448 0.000) 20.633 6.676 ( 1.743 5.351 0.000) 5.628 6.761 ( 5.396 -2.656 0.000) 6.014 7.574 ( 0.140 -0.021 0.000) 0.141 7.575 ( 0.089 -0.051 -0.000) 0.103 8.099 ( -0.005 0.445 0.000) 0.445 8.103 ( 0.137 0.124 0.000) 0.184 8.857 ( -0.004 2.958 0.000) 2.958 8.876 ( 0.883 1.305 0.000) 1.575 10.038 ( -3.311 -1.544 -0.000) 3.653 10.044 ( -2.974 -1.986 0.000) 3.576 16.735 ( -0.477 0.343 0.000) 0.588 16.736 ( -0.379 0.262 -0.000) 0.461 17.711 ( 0.740 0.593 0.000) 0.948 17.716 ( 0.979 0.182 -0.000) 0.996 ======================= Grid point 310 (103/105) ======================= q-point: ( 0.22 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -1.494 14.966 0.000) 15.040 1.305 ( -0.620 12.921 0.000) 12.936 1.534 ( -5.181 -12.293 0.000) 13.340 1.591 ( -3.966 -11.751 0.000) 12.402 2.066 ( -1.277 1.681 0.000) 2.111 2.101 ( 0.345 -2.063 0.000) 2.092 2.261 ( -3.231 3.533 0.000) 4.788 2.335 ( -4.655 -3.456 0.000) 5.797 2.693 ( -0.334 4.520 0.000) 4.532 2.780 ( 1.025 -2.150 0.000) 2.382 2.818 ( 0.147 -1.727 0.000) 1.733 2.843 ( 2.371 -2.780 0.000) 3.653 3.554 ( -15.507 1.747 0.000) 15.605 3.587 ( -13.091 -1.205 0.000) 13.146 4.087 ( -6.758 1.096 0.000) 6.846 4.097 ( -6.589 0.184 -0.000) 6.591 4.856 ( 5.099 4.479 0.000) 6.787 4.908 ( 3.920 0.498 0.000) 3.952 5.502 ( -7.295 -1.422 0.000) 7.432 5.563 ( -7.697 -6.295 0.000) 9.943 6.727 ( 11.601 2.238 0.000) 11.815 6.729 ( 4.553 2.708 -0.000) 5.297 6.877 ( 18.813 -0.833 -0.000) 18.831 6.915 ( 11.663 -3.547 0.000) 12.191 7.580 ( 0.520 -0.034 0.000) 0.521 7.582 ( 0.643 -0.188 -0.000) 0.670 8.097 ( -0.267 0.495 0.000) 0.563 8.103 ( -0.163 -0.012 0.000) 0.164 8.866 ( 1.042 3.058 0.000) 3.231 8.899 ( 1.456 0.244 0.000) 1.476 9.946 ( -5.831 -0.664 -0.000) 5.869 9.959 ( -5.418 -1.765 0.000) 5.698 16.723 ( -0.612 0.561 0.000) 0.830 16.727 ( -0.467 0.247 -0.000) 0.528 17.730 ( 1.064 0.692 0.000) 1.270 17.739 ( 1.201 -0.068 0.000) 1.203 ======================= Grid point 312 (104/105) ======================= q-point: ( 0.33 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( -1.282 14.207 0.000) 14.265 1.266 ( -3.350 12.931 0.000) 13.358 1.443 ( -3.235 -10.051 0.000) 10.559 1.498 ( -4.680 -9.487 0.000) 10.579 2.058 ( 0.065 2.229 0.000) 2.230 2.096 ( -1.321 -0.750 0.000) 1.519 2.252 ( 2.177 -1.455 0.000) 2.618 2.271 ( -1.226 -2.732 0.000) 2.995 2.693 ( 0.515 4.391 0.000) 4.421 2.795 ( -0.535 -4.218 0.000) 4.252 2.811 ( 0.674 1.152 0.000) 1.334 2.870 ( 0.496 -3.518 0.000) 3.552 3.261 ( -13.232 3.807 0.000) 13.769 3.333 ( -12.284 -2.517 0.000) 12.539 3.958 ( -5.648 0.954 0.000) 5.728 3.969 ( -5.802 0.004 0.000) 5.802 4.940 ( 3.239 4.498 0.000) 5.543 4.965 ( 1.981 2.898 -0.000) 3.510 5.403 ( -3.010 -2.666 0.000) 4.020 5.445 ( -4.383 -5.694 0.000) 7.186 6.817 ( 4.160 1.491 0.000) 4.419 6.859 ( 3.587 -2.233 0.000) 4.225 7.192 ( 13.472 0.914 -0.000) 13.503 7.205 ( 13.440 -0.305 0.000) 13.443 7.597 ( 1.102 -0.303 0.000) 1.143 7.599 ( 1.017 -0.512 -0.000) 1.138 8.087 ( -0.643 0.601 0.000) 0.880 8.095 ( -0.546 -0.116 0.000) 0.558 8.901 ( 2.347 2.247 0.000) 3.249 8.934 ( 1.928 -0.610 0.000) 2.022 9.821 ( -6.252 0.245 0.000) 6.257 9.840 ( -6.222 -1.347 0.000) 6.366 16.713 ( -0.369 0.840 0.000) 0.918 16.718 ( -0.390 0.396 0.000) 0.556 17.750 ( 0.900 0.548 0.000) 1.054 17.759 ( 0.772 -0.232 0.000) 0.806 ======================= Grid point 314 (105/105) ======================= q-point: ( 0.44 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( -0.160 11.410 0.000) 11.411 1.197 ( -2.825 10.397 0.000) 10.774 1.411 ( -0.284 -6.041 0.000) 6.048 1.428 ( -2.167 -6.304 0.000) 6.666 2.057 ( 0.003 1.107 0.000) 1.107 2.067 ( -1.101 0.286 0.000) 1.137 2.284 ( 1.705 -0.997 0.000) 1.975 2.297 ( 1.121 -2.084 0.000) 2.366 2.716 ( 1.789 3.710 0.000) 4.118 2.759 ( -2.276 1.864 0.000) 2.942 2.858 ( 2.829 -4.703 0.000) 5.488 2.875 ( 0.363 -4.023 0.000) 4.039 3.067 ( -4.890 2.851 0.000) 5.661 3.118 ( -8.545 -1.918 0.000) 8.758 3.880 ( -1.964 0.520 0.000) 2.032 3.885 ( -2.408 0.121 0.000) 2.411 4.984 ( 1.226 4.267 0.000) 4.439 4.990 ( 0.545 3.964 -0.000) 4.001 5.371 ( -0.446 -3.535 0.000) 3.563 5.384 ( -1.811 -4.479 0.000) 4.831 6.882 ( 2.130 -0.641 0.000) 2.224 6.898 ( 0.496 -2.135 0.000) 2.192 7.386 ( 5.310 1.541 -0.000) 5.529 7.389 ( 4.827 1.162 0.000) 4.965 7.616 ( 0.596 -0.759 -0.553) 1.112 7.616 ( 0.597 -0.759 0.553) 1.113 8.078 ( -0.142 0.659 0.000) 0.675 8.083 ( -0.590 0.172 0.000) 0.615 8.949 ( 2.057 0.593 0.000) 2.141 8.964 ( 0.668 -0.716 0.000) 0.979 9.725 ( -2.595 0.432 0.000) 2.631 9.736 ( -3.496 -0.469 0.000) 3.527 16.710 ( -0.014 0.915 0.000) 0.915 16.712 ( -0.245 0.701 0.000) 0.742 17.764 ( 0.477 0.190 0.000) 0.513 17.768 ( 0.110 -0.144 0.000) 0.181 =================== 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 3/19440 10.0 290.334 225.183 289.654 0.000 0.000 -0.000 3/19440 20.0 61.296 52.179 60.364 0.000 0.000 -0.000 3/19440 30.0 27.924 24.991 28.162 0.000 0.000 -0.000 3/19440 40.0 17.092 15.622 17.573 0.000 0.000 -0.000 3/19440 50.0 12.141 11.159 12.670 0.000 0.000 -0.000 3/19440 60.0 9.394 8.618 9.936 0.000 0.000 -0.000 3/19440 70.0 7.666 6.999 8.211 0.000 0.000 -0.000 3/19440 80.0 6.483 5.885 7.023 0.000 0.000 -0.000 3/19440 90.0 5.622 5.076 6.152 0.000 0.000 -0.000 3/19440 100.0 4.968 4.464 5.484 0.000 0.000 -0.000 3/19440 110.0 4.454 3.986 4.954 0.000 0.000 -0.000 3/19440 120.0 4.040 3.603 4.522 0.000 0.000 -0.000 3/19440 130.0 3.698 3.289 4.162 0.000 0.000 -0.000 3/19440 140.0 3.411 3.027 3.858 0.000 0.000 -0.000 3/19440 150.0 3.167 2.806 3.597 0.000 0.000 -0.000 3/19440 160.0 2.956 2.616 3.371 0.000 0.000 -0.000 3/19440 170.0 2.773 2.452 3.172 0.000 0.000 -0.000 3/19440 180.0 2.612 2.308 2.997 0.000 0.000 -0.000 3/19440 190.0 2.469 2.180 2.840 0.000 0.000 -0.000 3/19440 200.0 2.341 2.067 2.700 0.000 0.000 -0.000 3/19440 210.0 2.226 1.965 2.573 0.000 0.000 -0.000 3/19440 220.0 2.123 1.874 2.458 0.000 0.000 -0.000 3/19440 230.0 2.029 1.790 2.353 0.000 0.000 -0.000 3/19440 240.0 1.942 1.715 2.257 0.000 0.000 -0.000 3/19440 250.0 1.864 1.645 2.169 0.000 0.000 -0.000 3/19440 260.0 1.791 1.581 2.087 0.000 0.000 -0.000 3/19440 270.0 1.724 1.522 2.011 0.000 0.000 -0.000 3/19440 280.0 1.662 1.468 1.941 0.000 0.000 -0.000 3/19440 290.0 1.604 1.417 1.876 0.000 0.000 -0.000 3/19440 300.0 1.550 1.370 1.814 0.000 0.000 -0.000 3/19440 310.0 1.500 1.326 1.757 0.000 0.000 -0.000 3/19440 320.0 1.453 1.284 1.703 0.000 0.000 -0.000 3/19440 330.0 1.409 1.246 1.653 0.000 0.000 -0.000 3/19440 340.0 1.367 1.209 1.605 0.000 0.000 -0.000 3/19440 350.0 1.328 1.175 1.561 0.000 0.000 -0.000 3/19440 360.0 1.291 1.142 1.518 0.000 0.000 -0.000 3/19440 370.0 1.257 1.112 1.478 0.000 0.000 -0.000 3/19440 380.0 1.223 1.083 1.440 0.000 0.000 -0.000 3/19440 390.0 1.192 1.055 1.404 0.000 0.000 -0.000 3/19440 400.0 1.162 1.029 1.369 0.000 0.000 -0.000 3/19440 410.0 1.134 1.004 1.336 0.000 0.000 -0.000 3/19440 420.0 1.107 0.980 1.305 0.000 0.000 -0.000 3/19440 430.0 1.081 0.958 1.275 0.000 0.000 -0.000 3/19440 440.0 1.057 0.936 1.247 0.000 0.000 -0.000 3/19440 450.0 1.033 0.915 1.220 0.000 0.000 -0.000 3/19440 460.0 1.011 0.896 1.194 0.000 0.000 -0.000 3/19440 470.0 0.990 0.877 1.169 0.000 0.000 -0.000 3/19440 480.0 0.969 0.859 1.145 0.000 0.000 -0.000 3/19440 490.0 0.949 0.841 1.122 0.000 0.000 -0.000 3/19440 500.0 0.930 0.824 1.100 0.000 0.000 -0.000 3/19440 510.0 0.912 0.808 1.078 0.000 0.000 -0.000 3/19440 520.0 0.895 0.793 1.058 0.000 0.000 -0.000 3/19440 530.0 0.878 0.778 1.038 0.000 0.000 -0.000 3/19440 540.0 0.862 0.764 1.019 0.000 0.000 -0.000 3/19440 550.0 0.846 0.750 1.001 0.000 0.000 -0.000 3/19440 560.0 0.831 0.737 0.983 0.000 0.000 -0.000 3/19440 570.0 0.816 0.724 0.966 0.000 0.000 -0.000 3/19440 580.0 0.802 0.712 0.950 0.000 0.000 -0.000 3/19440 590.0 0.789 0.700 0.934 0.000 0.000 -0.000 3/19440 600.0 0.776 0.688 0.919 0.000 0.000 -0.000 3/19440 610.0 0.763 0.677 0.904 0.000 0.000 -0.000 3/19440 620.0 0.751 0.666 0.889 0.000 0.000 -0.000 3/19440 630.0 0.739 0.655 0.875 0.000 0.000 -0.000 3/19440 640.0 0.727 0.645 0.862 0.000 0.000 -0.000 3/19440 650.0 0.716 0.635 0.849 0.000 0.000 -0.000 3/19440 660.0 0.705 0.626 0.836 0.000 0.000 -0.000 3/19440 670.0 0.695 0.617 0.824 0.000 0.000 -0.000 3/19440 680.0 0.685 0.608 0.812 0.000 0.000 -0.000 3/19440 690.0 0.675 0.599 0.800 0.000 0.000 -0.000 3/19440 700.0 0.665 0.590 0.789 0.000 0.000 -0.000 3/19440 710.0 0.656 0.582 0.778 0.000 0.000 -0.000 3/19440 720.0 0.647 0.574 0.767 0.000 0.000 -0.000 3/19440 730.0 0.638 0.566 0.756 0.000 0.000 -0.000 3/19440 740.0 0.629 0.559 0.746 0.000 0.000 -0.000 3/19440 750.0 0.621 0.551 0.736 0.000 0.000 -0.000 3/19440 760.0 0.613 0.544 0.727 0.000 0.000 -0.000 3/19440 770.0 0.605 0.537 0.717 0.000 0.000 -0.000 3/19440 780.0 0.597 0.530 0.708 0.000 0.000 -0.000 3/19440 790.0 0.589 0.523 0.699 0.000 0.000 -0.000 3/19440 800.0 0.582 0.517 0.691 0.000 0.000 -0.000 3/19440 810.0 0.575 0.510 0.682 0.000 0.000 -0.000 3/19440 820.0 0.568 0.504 0.674 0.000 0.000 -0.000 3/19440 830.0 0.561 0.498 0.666 0.000 0.000 -0.000 3/19440 840.0 0.554 0.492 0.658 0.000 0.000 -0.000 3/19440 850.0 0.548 0.487 0.650 0.000 0.000 -0.000 3/19440 860.0 0.542 0.481 0.643 0.000 0.000 -0.000 3/19440 870.0 0.535 0.475 0.636 0.000 0.000 -0.000 3/19440 880.0 0.529 0.470 0.628 0.000 0.000 -0.000 3/19440 890.0 0.523 0.465 0.621 0.000 0.000 -0.000 3/19440 900.0 0.518 0.460 0.615 0.000 0.000 -0.000 3/19440 910.0 0.512 0.455 0.608 0.000 0.000 -0.000 3/19440 920.0 0.506 0.450 0.601 0.000 0.000 -0.000 3/19440 930.0 0.501 0.445 0.595 0.000 0.000 -0.000 3/19440 940.0 0.496 0.440 0.589 0.000 0.000 -0.000 3/19440 950.0 0.490 0.436 0.582 0.000 0.000 -0.000 3/19440 960.0 0.485 0.431 0.576 0.000 0.000 -0.000 3/19440 970.0 0.480 0.427 0.570 0.000 0.000 -0.000 3/19440 980.0 0.475 0.422 0.565 0.000 0.000 -0.000 3/19440 990.0 0.471 0.418 0.559 0.000 0.000 -0.000 3/19440 1000.0 0.466 0.414 0.553 0.000 0.000 -0.000 3/19440 Thermal conductivity related properties were written into "kappa-m9512.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:38:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|