----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:04:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.653856493219581 1.532204760750958 5.839206553333327 b -2.653856493219576 1.532204760750958 5.839206553333327 c 0.000000000000003 -3.064409521501920 5.839206553333327 Atomic positions (fractional): *1 B 0.40338334183716 0.40338334183717 0.40338334183717 10.811 2 B 0.59661665816283 0.59661665816284 0.59661665816284 10.811 *3 O 0.25337003638150 0.70460791747086 0.25337003638150 15.999 4 O 0.29539208252914 0.74662996361850 0.74662996361850 15.999 5 O 0.74662996361850 0.74662996361850 0.29539208252914 15.999 6 O 0.74662996361850 0.29539208252914 0.74662996361850 15.999 7 O 0.70460791747086 0.25337003638150 0.25337003638150 15.999 8 O 0.25337003638150 0.25337003638150 0.70460791747086 15.999 *9 K 0.21064081401166 0.21064081401166 0.21064081401166 39.098 10 K 0.78935918598834 0.78935918598834 0.78935918598834 39.098 *11 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.307712986439157 0.000000000000000 0.000000000000000 b -2.653856493219579 4.596614282252879 0.000000000000000 c 0.000000000000000 0.000000000000000 17.517619660000001 Atomic positions (fractional): *1 B 0.33333333333333 0.66666666666667 0.07005000850383 10.811 > 1 2 B 0.33333333333333 0.66666666666667 0.26328332482950 10.811 > 2 3 B 0.00000000000000 0.00000000000000 0.40338334183717 10.811 > 1 4 B 0.00000000000000 0.00000000000000 0.59661665816284 10.811 > 2 5 B 0.66666666666667 0.33333333333333 0.73671667517050 10.811 > 1 6 B 0.66666666666667 0.33333333333333 0.92994999149617 10.811 > 2 *7 O 0.18292070630355 0.81707929369646 0.07044933007795 15.999 > 3 8 O 0.03250807927376 0.51625403963688 0.26288400325538 15.999 > 4 9 O 0.48374596036312 0.96749192072624 0.26288400325538 15.999 > 5 10 O 0.48374596036312 0.51625403963688 0.26288400325538 15.999 > 6 11 O 0.63415858739291 0.81707929369646 0.07044933007795 15.999 > 7 12 O 0.18292070630355 0.36584141260709 0.07044933007795 15.999 > 8 13 O 0.84958737297021 0.15041262702979 0.40378266341128 15.999 > 3 14 O 0.69917474594042 0.84958737297021 0.59621733658872 15.999 > 4 15 O 0.15041262702979 0.30082525405958 0.59621733658872 15.999 > 5 16 O 0.15041262702979 0.84958737297021 0.59621733658872 15.999 > 6 17 O 0.30082525405958 0.15041262702979 0.40378266341128 15.999 > 7 18 O 0.84958737297021 0.69917474594042 0.40378266341128 15.999 > 8 19 O 0.51625403963688 0.48374596036312 0.73711599674462 15.999 > 3 20 O 0.36584141260709 0.18292070630355 0.92955066992205 15.999 > 4 21 O 0.81707929369646 0.63415858739291 0.92955066992205 15.999 > 5 22 O 0.81707929369646 0.18292070630355 0.92955066992205 15.999 > 6 23 O 0.96749192072624 0.48374596036312 0.73711599674462 15.999 > 7 24 O 0.51625403963688 0.03250807927376 0.73711599674462 15.999 > 8 *25 K 0.00000000000000 0.00000000000000 0.21064081401166 39.098 > 9 26 K 0.66666666666667 0.33333333333333 0.12269251932167 39.098 > 10 27 K 0.66666666666667 0.33333333333333 0.54397414734500 39.098 > 9 28 K 0.33333333333333 0.66666666666667 0.45602585265500 39.098 > 10 29 K 0.33333333333333 0.66666666666667 0.87730748067833 39.098 > 9 30 K 0.00000000000000 0.00000000000000 0.78935918598834 39.098 > 10 *31 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 11 32 Zr 0.66666666666667 0.33333333333333 0.33333333333333 91.224 > 11 33 Zr 0.33333333333333 0.66666666666667 0.66666666666667 91.224 > 11 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.615425972878313 0.000000000000000 0.000000000000000 b -5.307712986439158 9.193228564505757 0.000000000000000 c 0.000000000000000 0.000000000000000 17.517619660000001 Atomic positions (fractional): *1 B 0.16666666666667 0.33333333333333 0.07005000850383 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.07005000850383 10.811 > 1 3 B 0.16666666666667 0.83333333333333 0.07005000850383 10.811 > 1 4 B 0.66666666666667 0.83333333333333 0.07005000850383 10.811 > 1 5 B 0.16666666666667 0.33333333333333 0.26328332482950 10.811 > 2 6 B 0.66666666666667 0.33333333333333 0.26328332482950 10.811 > 2 7 B 0.16666666666667 0.83333333333333 0.26328332482950 10.811 > 2 8 B 0.66666666666667 0.83333333333333 0.26328332482950 10.811 > 2 9 B 0.00000000000000 0.00000000000000 0.40338334183717 10.811 > 1 10 B 0.50000000000000 0.00000000000000 0.40338334183717 10.811 > 1 11 B 0.00000000000000 0.50000000000000 0.40338334183717 10.811 > 1 12 B 0.50000000000000 0.50000000000000 0.40338334183717 10.811 > 1 13 B 0.00000000000000 0.00000000000000 0.59661665816284 10.811 > 2 14 B 0.50000000000000 0.00000000000000 0.59661665816284 10.811 > 2 15 B 0.00000000000000 0.50000000000000 0.59661665816284 10.811 > 2 16 B 0.50000000000000 0.50000000000000 0.59661665816284 10.811 > 2 17 B 0.33333333333333 0.16666666666667 0.73671667517050 10.811 > 1 18 B 0.83333333333333 0.16666666666667 0.73671667517050 10.811 > 1 19 B 0.33333333333333 0.66666666666667 0.73671667517050 10.811 > 1 20 B 0.83333333333333 0.66666666666667 0.73671667517050 10.811 > 1 21 B 0.33333333333333 0.16666666666667 0.92994999149617 10.811 > 2 22 B 0.83333333333333 0.16666666666667 0.92994999149617 10.811 > 2 23 B 0.33333333333333 0.66666666666667 0.92994999149617 10.811 > 2 24 B 0.83333333333333 0.66666666666667 0.92994999149617 10.811 > 2 *25 O 0.09146035315177 0.40853964684823 0.07044933007795 15.999 > 3 26 O 0.59146035315177 0.40853964684823 0.07044933007795 15.999 > 3 27 O 0.09146035315177 0.90853964684823 0.07044933007795 15.999 > 3 28 O 0.59146035315177 0.90853964684823 0.07044933007795 15.999 > 3 29 O 0.01625403963688 0.25812701981844 0.26288400325538 15.999 > 4 30 O 0.51625403963688 0.25812701981844 0.26288400325538 15.999 > 4 31 O 0.01625403963688 0.75812701981844 0.26288400325538 15.999 > 4 32 O 0.51625403963688 0.75812701981844 0.26288400325538 15.999 > 4 33 O 0.24187298018156 0.48374596036312 0.26288400325538 15.999 > 5 34 O 0.74187298018156 0.48374596036312 0.26288400325538 15.999 > 5 35 O 0.24187298018156 0.98374596036312 0.26288400325538 15.999 > 5 36 O 0.74187298018156 0.98374596036312 0.26288400325538 15.999 > 5 37 O 0.24187298018156 0.25812701981844 0.26288400325538 15.999 > 6 38 O 0.74187298018156 0.25812701981844 0.26288400325538 15.999 > 6 39 O 0.24187298018156 0.75812701981844 0.26288400325538 15.999 > 6 40 O 0.74187298018156 0.75812701981844 0.26288400325538 15.999 > 6 41 O 0.31707929369645 0.40853964684823 0.07044933007795 15.999 > 7 42 O 0.81707929369645 0.40853964684823 0.07044933007795 15.999 > 7 43 O 0.31707929369645 0.90853964684823 0.07044933007795 15.999 > 7 44 O 0.81707929369645 0.90853964684823 0.07044933007795 15.999 > 7 45 O 0.09146035315177 0.18292070630355 0.07044933007795 15.999 > 8 46 O 0.59146035315177 0.18292070630355 0.07044933007795 15.999 > 8 47 O 0.09146035315177 0.68292070630355 0.07044933007795 15.999 > 8 48 O 0.59146035315177 0.68292070630355 0.07044933007795 15.999 > 8 49 O 0.42479368648511 0.07520631351489 0.40378266341128 15.999 > 3 50 O 0.92479368648511 0.07520631351489 0.40378266341128 15.999 > 3 51 O 0.42479368648511 0.57520631351489 0.40378266341128 15.999 > 3 52 O 0.92479368648511 0.57520631351489 0.40378266341128 15.999 > 3 53 O 0.34958737297021 0.42479368648511 0.59621733658872 15.999 > 4 54 O 0.84958737297021 0.42479368648511 0.59621733658872 15.999 > 4 55 O 0.34958737297021 0.92479368648511 0.59621733658872 15.999 > 4 56 O 0.84958737297021 0.92479368648511 0.59621733658872 15.999 > 4 57 O 0.07520631351489 0.15041262702979 0.59621733658872 15.999 > 5 58 O 0.57520631351489 0.15041262702979 0.59621733658872 15.999 > 5 59 O 0.07520631351489 0.65041262702979 0.59621733658872 15.999 > 5 60 O 0.57520631351489 0.65041262702979 0.59621733658872 15.999 > 5 61 O 0.07520631351489 0.42479368648511 0.59621733658872 15.999 > 6 62 O 0.57520631351489 0.42479368648511 0.59621733658872 15.999 > 6 63 O 0.07520631351489 0.92479368648511 0.59621733658872 15.999 > 6 64 O 0.57520631351489 0.92479368648511 0.59621733658872 15.999 > 6 65 O 0.15041262702979 0.07520631351489 0.40378266341128 15.999 > 7 66 O 0.65041262702979 0.07520631351489 0.40378266341128 15.999 > 7 67 O 0.15041262702979 0.57520631351489 0.40378266341128 15.999 > 7 68 O 0.65041262702979 0.57520631351489 0.40378266341128 15.999 > 7 69 O 0.42479368648511 0.34958737297021 0.40378266341128 15.999 > 8 70 O 0.92479368648511 0.34958737297021 0.40378266341128 15.999 > 8 71 O 0.42479368648511 0.84958737297021 0.40378266341128 15.999 > 8 72 O 0.92479368648511 0.84958737297021 0.40378266341128 15.999 > 8 73 O 0.25812701981844 0.24187298018156 0.73711599674462 15.999 > 3 74 O 0.75812701981844 0.24187298018156 0.73711599674462 15.999 > 3 75 O 0.25812701981844 0.74187298018156 0.73711599674462 15.999 > 3 76 O 0.75812701981844 0.74187298018156 0.73711599674462 15.999 > 3 77 O 0.18292070630355 0.09146035315177 0.92955066992205 15.999 > 4 78 O 0.68292070630355 0.09146035315177 0.92955066992205 15.999 > 4 79 O 0.18292070630355 0.59146035315177 0.92955066992205 15.999 > 4 80 O 0.68292070630355 0.59146035315177 0.92955066992205 15.999 > 4 81 O 0.40853964684823 0.31707929369645 0.92955066992205 15.999 > 5 82 O 0.90853964684823 0.31707929369645 0.92955066992205 15.999 > 5 83 O 0.40853964684823 0.81707929369645 0.92955066992205 15.999 > 5 84 O 0.90853964684823 0.81707929369645 0.92955066992205 15.999 > 5 85 O 0.40853964684823 0.09146035315177 0.92955066992205 15.999 > 6 86 O 0.90853964684823 0.09146035315177 0.92955066992205 15.999 > 6 87 O 0.40853964684823 0.59146035315177 0.92955066992205 15.999 > 6 88 O 0.90853964684823 0.59146035315177 0.92955066992205 15.999 > 6 89 O 0.48374596036312 0.24187298018156 0.73711599674462 15.999 > 7 90 O 0.98374596036312 0.24187298018156 0.73711599674462 15.999 > 7 91 O 0.48374596036312 0.74187298018156 0.73711599674462 15.999 > 7 92 O 0.98374596036312 0.74187298018156 0.73711599674462 15.999 > 7 93 O 0.25812701981844 0.01625403963688 0.73711599674462 15.999 > 8 94 O 0.75812701981844 0.01625403963688 0.73711599674462 15.999 > 8 95 O 0.25812701981844 0.51625403963688 0.73711599674462 15.999 > 8 96 O 0.75812701981844 0.51625403963688 0.73711599674462 15.999 > 8 *97 K 0.00000000000000 0.00000000000000 0.21064081401166 39.098 > 9 98 K 0.50000000000000 0.00000000000000 0.21064081401166 39.098 > 9 99 K 0.00000000000000 0.50000000000000 0.21064081401166 39.098 > 9 100 K 0.50000000000000 0.50000000000000 0.21064081401166 39.098 > 9 101 K 0.33333333333333 0.16666666666667 0.12269251932167 39.098 > 10 102 K 0.83333333333333 0.16666666666667 0.12269251932167 39.098 > 10 103 K 0.33333333333333 0.66666666666667 0.12269251932167 39.098 > 10 104 K 0.83333333333333 0.66666666666667 0.12269251932167 39.098 > 10 105 K 0.33333333333333 0.16666666666667 0.54397414734500 39.098 > 9 106 K 0.83333333333333 0.16666666666667 0.54397414734500 39.098 > 9 107 K 0.33333333333333 0.66666666666667 0.54397414734500 39.098 > 9 108 K 0.83333333333333 0.66666666666667 0.54397414734500 39.098 > 9 109 K 0.16666666666667 0.33333333333333 0.45602585265500 39.098 > 10 110 K 0.66666666666667 0.33333333333333 0.45602585265500 39.098 > 10 111 K 0.16666666666667 0.83333333333333 0.45602585265500 39.098 > 10 112 K 0.66666666666667 0.83333333333333 0.45602585265500 39.098 > 10 113 K 0.16666666666667 0.33333333333333 0.87730748067833 39.098 > 9 114 K 0.66666666666667 0.33333333333333 0.87730748067833 39.098 > 9 115 K 0.16666666666667 0.83333333333333 0.87730748067833 39.098 > 9 116 K 0.66666666666667 0.83333333333333 0.87730748067833 39.098 > 9 117 K 0.00000000000000 0.00000000000000 0.78935918598834 39.098 > 10 118 K 0.50000000000000 0.00000000000000 0.78935918598834 39.098 > 10 119 K 0.00000000000000 0.50000000000000 0.78935918598834 39.098 > 10 120 K 0.50000000000000 0.50000000000000 0.78935918598834 39.098 > 10 *121 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 11 122 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 11 123 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 11 124 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 11 125 Zr 0.33333333333333 0.16666666666667 0.33333333333333 91.224 > 11 126 Zr 0.83333333333333 0.16666666666667 0.33333333333333 91.224 > 11 127 Zr 0.33333333333333 0.66666666666667 0.33333333333333 91.224 > 11 128 Zr 0.83333333333333 0.66666666666667 0.33333333333333 91.224 > 11 129 Zr 0.16666666666667 0.33333333333333 0.66666666666667 91.224 > 11 130 Zr 0.66666666666667 0.33333333333333 0.66666666666667 91.224 > 11 131 Zr 0.16666666666667 0.83333333333333 0.66666666666667 91.224 > 11 132 Zr 0.66666666666667 0.83333333333333 0.66666666666667 91.224 > 11 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4965274 0.0000000 0.0000000 -0.0000000 3.4965274 0.0000000 0.0000000 0.0000000 2.7764018 -------------------------- Born effective charges -------------------------- 1 B 3.5429761 -0.0000000 -0.0000000 -0.0000000 3.5429761 0.0000000 -0.0000000 -0.0000000 0.5729771 2 B 3.5429761 -0.0000000 -0.0000000 -0.0000000 3.5429761 0.0000000 -0.0000000 -0.0000000 0.5729771 3 O -3.0787717 0.9581247 -0.6890900 0.9581247 -1.9724246 0.3978463 -0.3522738 0.2033854 -1.3227158 4 O -3.0787717 -0.9581247 0.6890900 -0.9581247 -1.9724246 0.3978463 0.3522738 0.2033854 -1.3227158 5 O -1.4192511 -0.0000000 0.0000000 0.0000000 -3.6319452 -0.7956926 -0.0000000 -0.4067707 -1.3227158 6 O -3.0787717 0.9581247 -0.6890900 0.9581247 -1.9724246 0.3978463 -0.3522738 0.2033854 -1.3227158 7 O -3.0787717 -0.9581247 0.6890900 -0.9581247 -1.9724246 0.3978463 0.3522738 0.2033854 -1.3227158 8 O -1.4192511 -0.0000000 0.0000000 0.0000000 -3.6319452 -0.7956926 -0.0000000 -0.4067707 -1.3227158 9 K 1.1781397 -0.0000000 -0.0000000 0.0000000 1.1781397 0.0000000 -0.0000000 -0.0000000 1.2768179 10 K 1.1781397 -0.0000000 -0.0000000 0.0000000 1.1781397 0.0000000 -0.0000000 -0.0000000 1.2768179 11 Zr 5.7113573 -0.0000000 -0.0000000 0.0000000 5.7113573 0.0000000 -0.0000000 -0.0000000 4.2367048 ---------------------------------------------------------------------------- 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: 396/396 Permutation basis: 8286/8286 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 638 Number of blocks in projector: 456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (638, 627), data: False |-- (124, 120), data: True |-- (230, 228), data: True |-- (284, 279), data: True ----- Solver_atoms: 1 -- 132 / 132 Time (Solver_compr_matrix_reshape): 0.013 Solver_block: 100 / 160 - Time: 0.608 Solver_block: 160 / 160 - Time: 0.416 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.043 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 396/396 Permutation basis: 8286/8286 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 638 Number of blocks in projector: 456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 284 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 124 Use standard eigh solver. Tree of FC basis block matrices: - (638, 627), data: False |-- (124, 120), data: True |-- (230, 228), data: True |-- (284, 279), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-07 23:04:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:04:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.653856493219581 1.532204760750958 5.839206553333327 b -2.653856493219576 1.532204760750958 5.839206553333327 c 0.000000000000003 -3.064409521501920 5.839206553333327 Atomic positions (fractional): 1 B 0.40338334183716 0.40338334183717 0.40338334183717 10.811 2 B 0.59661665816283 0.59661665816284 0.59661665816284 10.811 3 O 0.25337003638150 0.70460791747086 0.25337003638150 15.999 4 O 0.29539208252914 0.74662996361850 0.74662996361850 15.999 5 O 0.74662996361850 0.74662996361850 0.29539208252914 15.999 6 O 0.74662996361850 0.29539208252914 0.74662996361850 15.999 7 O 0.70460791747086 0.25337003638150 0.25337003638150 15.999 8 O 0.25337003638150 0.25337003638150 0.70460791747086 15.999 9 K 0.21064081401166 0.21064081401166 0.21064081401166 39.098 10 K 0.78935918598834 0.78935918598834 0.78935918598834 39.098 11 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.615425972878313 0.000000000000000 0.000000000000000 b -5.307712986439158 9.193228564505757 0.000000000000000 c 0.000000000000000 0.000000000000000 17.517619660000001 Atomic positions (fractional): 1 B 0.16666666666667 0.33333333333333 0.07005000850383 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.07005000850383 10.811 > 1 3 B 0.16666666666667 0.83333333333333 0.07005000850383 10.811 > 1 4 B 0.66666666666667 0.83333333333333 0.07005000850383 10.811 > 1 5 B 0.16666666666667 0.33333333333333 0.26328332482950 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.26328332482950 10.811 > 5 7 B 0.16666666666667 0.83333333333333 0.26328332482950 10.811 > 5 8 B 0.66666666666667 0.83333333333333 0.26328332482950 10.811 > 5 9 B 0.00000000000000 0.00000000000000 0.40338334183717 10.811 > 1 10 B 0.50000000000000 0.00000000000000 0.40338334183717 10.811 > 1 11 B 0.00000000000000 0.50000000000000 0.40338334183717 10.811 > 1 12 B 0.50000000000000 0.50000000000000 0.40338334183717 10.811 > 1 13 B 0.00000000000000 0.00000000000000 0.59661665816284 10.811 > 5 14 B 0.50000000000000 0.00000000000000 0.59661665816284 10.811 > 5 15 B 0.00000000000000 0.50000000000000 0.59661665816284 10.811 > 5 16 B 0.50000000000000 0.50000000000000 0.59661665816284 10.811 > 5 17 B 0.33333333333333 0.16666666666667 0.73671667517050 10.811 > 1 18 B 0.83333333333333 0.16666666666667 0.73671667517050 10.811 > 1 19 B 0.33333333333333 0.66666666666667 0.73671667517050 10.811 > 1 20 B 0.83333333333333 0.66666666666667 0.73671667517050 10.811 > 1 21 B 0.33333333333333 0.16666666666667 0.92994999149617 10.811 > 5 22 B 0.83333333333333 0.16666666666667 0.92994999149617 10.811 > 5 23 B 0.33333333333333 0.66666666666667 0.92994999149617 10.811 > 5 24 B 0.83333333333333 0.66666666666667 0.92994999149617 10.811 > 5 25 O 0.09146035315177 0.40853964684823 0.07044933007795 15.999 > 25 26 O 0.59146035315177 0.40853964684823 0.07044933007795 15.999 > 25 27 O 0.09146035315177 0.90853964684823 0.07044933007795 15.999 > 25 28 O 0.59146035315177 0.90853964684823 0.07044933007795 15.999 > 25 29 O 0.01625403963688 0.25812701981844 0.26288400325538 15.999 > 29 30 O 0.51625403963688 0.25812701981844 0.26288400325538 15.999 > 29 31 O 0.01625403963688 0.75812701981844 0.26288400325538 15.999 > 29 32 O 0.51625403963688 0.75812701981844 0.26288400325538 15.999 > 29 33 O 0.24187298018156 0.48374596036312 0.26288400325538 15.999 > 33 34 O 0.74187298018156 0.48374596036312 0.26288400325538 15.999 > 33 35 O 0.24187298018156 0.98374596036312 0.26288400325538 15.999 > 33 36 O 0.74187298018156 0.98374596036312 0.26288400325538 15.999 > 33 37 O 0.24187298018156 0.25812701981844 0.26288400325538 15.999 > 37 38 O 0.74187298018156 0.25812701981844 0.26288400325538 15.999 > 37 39 O 0.24187298018156 0.75812701981844 0.26288400325538 15.999 > 37 40 O 0.74187298018156 0.75812701981844 0.26288400325538 15.999 > 37 41 O 0.31707929369645 0.40853964684823 0.07044933007795 15.999 > 41 42 O 0.81707929369645 0.40853964684823 0.07044933007795 15.999 > 41 43 O 0.31707929369645 0.90853964684823 0.07044933007795 15.999 > 41 44 O 0.81707929369645 0.90853964684823 0.07044933007795 15.999 > 41 45 O 0.09146035315177 0.18292070630355 0.07044933007795 15.999 > 45 46 O 0.59146035315177 0.18292070630355 0.07044933007795 15.999 > 45 47 O 0.09146035315177 0.68292070630355 0.07044933007795 15.999 > 45 48 O 0.59146035315177 0.68292070630355 0.07044933007795 15.999 > 45 49 O 0.42479368648511 0.07520631351489 0.40378266341128 15.999 > 25 50 O 0.92479368648511 0.07520631351489 0.40378266341128 15.999 > 25 51 O 0.42479368648511 0.57520631351489 0.40378266341128 15.999 > 25 52 O 0.92479368648511 0.57520631351489 0.40378266341128 15.999 > 25 53 O 0.34958737297021 0.42479368648511 0.59621733658872 15.999 > 29 54 O 0.84958737297021 0.42479368648511 0.59621733658872 15.999 > 29 55 O 0.34958737297021 0.92479368648511 0.59621733658872 15.999 > 29 56 O 0.84958737297021 0.92479368648511 0.59621733658872 15.999 > 29 57 O 0.07520631351489 0.15041262702979 0.59621733658872 15.999 > 33 58 O 0.57520631351489 0.15041262702979 0.59621733658872 15.999 > 33 59 O 0.07520631351489 0.65041262702979 0.59621733658872 15.999 > 33 60 O 0.57520631351489 0.65041262702979 0.59621733658872 15.999 > 33 61 O 0.07520631351489 0.42479368648511 0.59621733658872 15.999 > 37 62 O 0.57520631351489 0.42479368648511 0.59621733658872 15.999 > 37 63 O 0.07520631351489 0.92479368648511 0.59621733658872 15.999 > 37 64 O 0.57520631351489 0.92479368648511 0.59621733658872 15.999 > 37 65 O 0.15041262702979 0.07520631351489 0.40378266341128 15.999 > 41 66 O 0.65041262702979 0.07520631351489 0.40378266341128 15.999 > 41 67 O 0.15041262702979 0.57520631351489 0.40378266341128 15.999 > 41 68 O 0.65041262702979 0.57520631351489 0.40378266341128 15.999 > 41 69 O 0.42479368648511 0.34958737297021 0.40378266341128 15.999 > 45 70 O 0.92479368648511 0.34958737297021 0.40378266341128 15.999 > 45 71 O 0.42479368648511 0.84958737297021 0.40378266341128 15.999 > 45 72 O 0.92479368648511 0.84958737297021 0.40378266341128 15.999 > 45 73 O 0.25812701981844 0.24187298018156 0.73711599674462 15.999 > 25 74 O 0.75812701981844 0.24187298018156 0.73711599674462 15.999 > 25 75 O 0.25812701981844 0.74187298018156 0.73711599674462 15.999 > 25 76 O 0.75812701981844 0.74187298018156 0.73711599674462 15.999 > 25 77 O 0.18292070630355 0.09146035315177 0.92955066992205 15.999 > 29 78 O 0.68292070630355 0.09146035315177 0.92955066992205 15.999 > 29 79 O 0.18292070630355 0.59146035315177 0.92955066992205 15.999 > 29 80 O 0.68292070630355 0.59146035315177 0.92955066992205 15.999 > 29 81 O 0.40853964684823 0.31707929369645 0.92955066992205 15.999 > 33 82 O 0.90853964684823 0.31707929369645 0.92955066992205 15.999 > 33 83 O 0.40853964684823 0.81707929369645 0.92955066992205 15.999 > 33 84 O 0.90853964684823 0.81707929369645 0.92955066992205 15.999 > 33 85 O 0.40853964684823 0.09146035315177 0.92955066992205 15.999 > 37 86 O 0.90853964684823 0.09146035315177 0.92955066992205 15.999 > 37 87 O 0.40853964684823 0.59146035315177 0.92955066992205 15.999 > 37 88 O 0.90853964684823 0.59146035315177 0.92955066992205 15.999 > 37 89 O 0.48374596036312 0.24187298018156 0.73711599674462 15.999 > 41 90 O 0.98374596036312 0.24187298018156 0.73711599674462 15.999 > 41 91 O 0.48374596036312 0.74187298018156 0.73711599674462 15.999 > 41 92 O 0.98374596036312 0.74187298018156 0.73711599674462 15.999 > 41 93 O 0.25812701981844 0.01625403963688 0.73711599674462 15.999 > 45 94 O 0.75812701981844 0.01625403963688 0.73711599674462 15.999 > 45 95 O 0.25812701981844 0.51625403963688 0.73711599674462 15.999 > 45 96 O 0.75812701981844 0.51625403963688 0.73711599674462 15.999 > 45 97 K 0.00000000000000 0.00000000000000 0.21064081401166 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.21064081401166 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.21064081401166 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.21064081401166 39.098 > 97 101 K 0.33333333333333 0.16666666666667 0.12269251932167 39.098 > 101 102 K 0.83333333333333 0.16666666666667 0.12269251932167 39.098 > 101 103 K 0.33333333333333 0.66666666666667 0.12269251932167 39.098 > 101 104 K 0.83333333333333 0.66666666666667 0.12269251932167 39.098 > 101 105 K 0.33333333333333 0.16666666666667 0.54397414734500 39.098 > 97 106 K 0.83333333333333 0.16666666666667 0.54397414734500 39.098 > 97 107 K 0.33333333333333 0.66666666666667 0.54397414734500 39.098 > 97 108 K 0.83333333333333 0.66666666666667 0.54397414734500 39.098 > 97 109 K 0.16666666666667 0.33333333333333 0.45602585265500 39.098 > 101 110 K 0.66666666666667 0.33333333333333 0.45602585265500 39.098 > 101 111 K 0.16666666666667 0.83333333333333 0.45602585265500 39.098 > 101 112 K 0.66666666666667 0.83333333333333 0.45602585265500 39.098 > 101 113 K 0.16666666666667 0.33333333333333 0.87730748067833 39.098 > 97 114 K 0.66666666666667 0.33333333333333 0.87730748067833 39.098 > 97 115 K 0.16666666666667 0.83333333333333 0.87730748067833 39.098 > 97 116 K 0.66666666666667 0.83333333333333 0.87730748067833 39.098 > 97 117 K 0.00000000000000 0.00000000000000 0.78935918598834 39.098 > 101 118 K 0.50000000000000 0.00000000000000 0.78935918598834 39.098 > 101 119 K 0.00000000000000 0.50000000000000 0.78935918598834 39.098 > 101 120 K 0.50000000000000 0.50000000000000 0.78935918598834 39.098 > 101 121 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 121 122 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 121 123 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 121 124 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 121 125 Zr 0.33333333333333 0.16666666666667 0.33333333333333 91.224 > 121 126 Zr 0.83333333333333 0.16666666666667 0.33333333333333 91.224 > 121 127 Zr 0.33333333333333 0.66666666666667 0.33333333333333 91.224 > 121 128 Zr 0.83333333333333 0.66666666666667 0.33333333333333 91.224 > 121 129 Zr 0.16666666666667 0.33333333333333 0.66666666666667 91.224 > 121 130 Zr 0.66666666666667 0.33333333333333 0.66666666666667 91.224 > 121 131 Zr 0.16666666666667 0.83333333333333 0.66666666666667 91.224 > 121 132 Zr 0.66666666666667 0.83333333333333 0.66666666666667 91.224 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4965274 0.0000000 0.0000000 -0.0000000 3.4965274 0.0000000 0.0000000 0.0000000 2.7764018 -------------------------- Born effective charges -------------------------- 1 B 3.5429761 -0.0000000 -0.0000000 -0.0000000 3.5429761 0.0000000 -0.0000000 -0.0000000 0.5729771 2 B 3.5429761 -0.0000000 -0.0000000 -0.0000000 3.5429761 0.0000000 -0.0000000 -0.0000000 0.5729771 3 O -3.0787717 0.9581247 -0.6890900 0.9581247 -1.9724246 0.3978463 -0.3522738 0.2033854 -1.3227158 4 O -3.0787717 -0.9581247 0.6890900 -0.9581247 -1.9724246 0.3978463 0.3522738 0.2033854 -1.3227158 5 O -1.4192511 -0.0000000 0.0000000 0.0000000 -3.6319452 -0.7956926 -0.0000000 -0.4067707 -1.3227158 6 O -3.0787717 0.9581247 -0.6890900 0.9581247 -1.9724246 0.3978463 -0.3522738 0.2033854 -1.3227158 7 O -3.0787717 -0.9581247 0.6890900 -0.9581247 -1.9724246 0.3978463 0.3522738 0.2033854 -1.3227158 8 O -1.4192511 -0.0000000 0.0000000 0.0000000 -3.6319452 -0.7956926 -0.0000000 -0.4067707 -1.3227158 9 K 1.1781397 -0.0000000 -0.0000000 0.0000000 1.1781397 0.0000000 -0.0000000 -0.0000000 1.2768179 10 K 1.1781397 -0.0000000 -0.0000000 0.0000000 1.1781397 0.0000000 -0.0000000 -0.0000000 1.2768179 11 Zr 5.7113573 -0.0000000 -0.0000000 0.0000000 5.7113573 0.0000000 -0.0000000 -0.0000000 4.2367048 ---------------------------------------------------------------------------- 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 0.0000 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 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 121, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: 0.00000008 (xyx) 0.00000008 (xyx) 0.00000008 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 2026-01-07 23:04:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:04:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3m (166) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 2.653856493219581 1.532204760750958 5.839206553333327 b -2.653856493219576 1.532204760750958 5.839206553333327 c 0.000000000000003 -3.064409521501920 5.839206553333327 Atomic positions (fractional): 1 B 0.40338334183716 0.40338334183717 0.40338334183717 10.811 2 B 0.59661665816283 0.59661665816284 0.59661665816284 10.811 3 O 0.25337003638150 0.70460791747086 0.25337003638150 15.999 4 O 0.29539208252914 0.74662996361850 0.74662996361850 15.999 5 O 0.74662996361850 0.74662996361850 0.29539208252914 15.999 6 O 0.74662996361850 0.29539208252914 0.74662996361850 15.999 7 O 0.70460791747086 0.25337003638150 0.25337003638150 15.999 8 O 0.25337003638150 0.25337003638150 0.70460791747086 15.999 9 K 0.21064081401166 0.21064081401166 0.21064081401166 39.098 10 K 0.78935918598834 0.78935918598834 0.78935918598834 39.098 11 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.615425972878313 0.000000000000000 0.000000000000000 b -5.307712986439158 9.193228564505757 0.000000000000000 c 0.000000000000000 0.000000000000000 17.517619660000001 Atomic positions (fractional): 1 B 0.16666666666667 0.33333333333333 0.07005000850383 10.811 > 1 2 B 0.66666666666667 0.33333333333333 0.07005000850383 10.811 > 1 3 B 0.16666666666667 0.83333333333333 0.07005000850383 10.811 > 1 4 B 0.66666666666667 0.83333333333333 0.07005000850383 10.811 > 1 5 B 0.16666666666667 0.33333333333333 0.26328332482950 10.811 > 5 6 B 0.66666666666667 0.33333333333333 0.26328332482950 10.811 > 5 7 B 0.16666666666667 0.83333333333333 0.26328332482950 10.811 > 5 8 B 0.66666666666667 0.83333333333333 0.26328332482950 10.811 > 5 9 B 0.00000000000000 0.00000000000000 0.40338334183717 10.811 > 1 10 B 0.50000000000000 0.00000000000000 0.40338334183717 10.811 > 1 11 B 0.00000000000000 0.50000000000000 0.40338334183717 10.811 > 1 12 B 0.50000000000000 0.50000000000000 0.40338334183717 10.811 > 1 13 B 0.00000000000000 0.00000000000000 0.59661665816284 10.811 > 5 14 B 0.50000000000000 0.00000000000000 0.59661665816284 10.811 > 5 15 B 0.00000000000000 0.50000000000000 0.59661665816284 10.811 > 5 16 B 0.50000000000000 0.50000000000000 0.59661665816284 10.811 > 5 17 B 0.33333333333333 0.16666666666667 0.73671667517050 10.811 > 1 18 B 0.83333333333333 0.16666666666667 0.73671667517050 10.811 > 1 19 B 0.33333333333333 0.66666666666667 0.73671667517050 10.811 > 1 20 B 0.83333333333333 0.66666666666667 0.73671667517050 10.811 > 1 21 B 0.33333333333333 0.16666666666667 0.92994999149617 10.811 > 5 22 B 0.83333333333333 0.16666666666667 0.92994999149617 10.811 > 5 23 B 0.33333333333333 0.66666666666667 0.92994999149617 10.811 > 5 24 B 0.83333333333333 0.66666666666667 0.92994999149617 10.811 > 5 25 O 0.09146035315177 0.40853964684823 0.07044933007795 15.999 > 25 26 O 0.59146035315177 0.40853964684823 0.07044933007795 15.999 > 25 27 O 0.09146035315177 0.90853964684823 0.07044933007795 15.999 > 25 28 O 0.59146035315177 0.90853964684823 0.07044933007795 15.999 > 25 29 O 0.01625403963688 0.25812701981844 0.26288400325538 15.999 > 29 30 O 0.51625403963688 0.25812701981844 0.26288400325538 15.999 > 29 31 O 0.01625403963688 0.75812701981844 0.26288400325538 15.999 > 29 32 O 0.51625403963688 0.75812701981844 0.26288400325538 15.999 > 29 33 O 0.24187298018156 0.48374596036312 0.26288400325538 15.999 > 33 34 O 0.74187298018156 0.48374596036312 0.26288400325538 15.999 > 33 35 O 0.24187298018156 0.98374596036312 0.26288400325538 15.999 > 33 36 O 0.74187298018156 0.98374596036312 0.26288400325538 15.999 > 33 37 O 0.24187298018156 0.25812701981844 0.26288400325538 15.999 > 37 38 O 0.74187298018156 0.25812701981844 0.26288400325538 15.999 > 37 39 O 0.24187298018156 0.75812701981844 0.26288400325538 15.999 > 37 40 O 0.74187298018156 0.75812701981844 0.26288400325538 15.999 > 37 41 O 0.31707929369645 0.40853964684823 0.07044933007795 15.999 > 41 42 O 0.81707929369645 0.40853964684823 0.07044933007795 15.999 > 41 43 O 0.31707929369645 0.90853964684823 0.07044933007795 15.999 > 41 44 O 0.81707929369645 0.90853964684823 0.07044933007795 15.999 > 41 45 O 0.09146035315177 0.18292070630355 0.07044933007795 15.999 > 45 46 O 0.59146035315177 0.18292070630355 0.07044933007795 15.999 > 45 47 O 0.09146035315177 0.68292070630355 0.07044933007795 15.999 > 45 48 O 0.59146035315177 0.68292070630355 0.07044933007795 15.999 > 45 49 O 0.42479368648511 0.07520631351489 0.40378266341128 15.999 > 25 50 O 0.92479368648511 0.07520631351489 0.40378266341128 15.999 > 25 51 O 0.42479368648511 0.57520631351489 0.40378266341128 15.999 > 25 52 O 0.92479368648511 0.57520631351489 0.40378266341128 15.999 > 25 53 O 0.34958737297021 0.42479368648511 0.59621733658872 15.999 > 29 54 O 0.84958737297021 0.42479368648511 0.59621733658872 15.999 > 29 55 O 0.34958737297021 0.92479368648511 0.59621733658872 15.999 > 29 56 O 0.84958737297021 0.92479368648511 0.59621733658872 15.999 > 29 57 O 0.07520631351489 0.15041262702979 0.59621733658872 15.999 > 33 58 O 0.57520631351489 0.15041262702979 0.59621733658872 15.999 > 33 59 O 0.07520631351489 0.65041262702979 0.59621733658872 15.999 > 33 60 O 0.57520631351489 0.65041262702979 0.59621733658872 15.999 > 33 61 O 0.07520631351489 0.42479368648511 0.59621733658872 15.999 > 37 62 O 0.57520631351489 0.42479368648511 0.59621733658872 15.999 > 37 63 O 0.07520631351489 0.92479368648511 0.59621733658872 15.999 > 37 64 O 0.57520631351489 0.92479368648511 0.59621733658872 15.999 > 37 65 O 0.15041262702979 0.07520631351489 0.40378266341128 15.999 > 41 66 O 0.65041262702979 0.07520631351489 0.40378266341128 15.999 > 41 67 O 0.15041262702979 0.57520631351489 0.40378266341128 15.999 > 41 68 O 0.65041262702979 0.57520631351489 0.40378266341128 15.999 > 41 69 O 0.42479368648511 0.34958737297021 0.40378266341128 15.999 > 45 70 O 0.92479368648511 0.34958737297021 0.40378266341128 15.999 > 45 71 O 0.42479368648511 0.84958737297021 0.40378266341128 15.999 > 45 72 O 0.92479368648511 0.84958737297021 0.40378266341128 15.999 > 45 73 O 0.25812701981844 0.24187298018156 0.73711599674462 15.999 > 25 74 O 0.75812701981844 0.24187298018156 0.73711599674462 15.999 > 25 75 O 0.25812701981844 0.74187298018156 0.73711599674462 15.999 > 25 76 O 0.75812701981844 0.74187298018156 0.73711599674462 15.999 > 25 77 O 0.18292070630355 0.09146035315177 0.92955066992205 15.999 > 29 78 O 0.68292070630355 0.09146035315177 0.92955066992205 15.999 > 29 79 O 0.18292070630355 0.59146035315177 0.92955066992205 15.999 > 29 80 O 0.68292070630355 0.59146035315177 0.92955066992205 15.999 > 29 81 O 0.40853964684823 0.31707929369645 0.92955066992205 15.999 > 33 82 O 0.90853964684823 0.31707929369645 0.92955066992205 15.999 > 33 83 O 0.40853964684823 0.81707929369645 0.92955066992205 15.999 > 33 84 O 0.90853964684823 0.81707929369645 0.92955066992205 15.999 > 33 85 O 0.40853964684823 0.09146035315177 0.92955066992205 15.999 > 37 86 O 0.90853964684823 0.09146035315177 0.92955066992205 15.999 > 37 87 O 0.40853964684823 0.59146035315177 0.92955066992205 15.999 > 37 88 O 0.90853964684823 0.59146035315177 0.92955066992205 15.999 > 37 89 O 0.48374596036312 0.24187298018156 0.73711599674462 15.999 > 41 90 O 0.98374596036312 0.24187298018156 0.73711599674462 15.999 > 41 91 O 0.48374596036312 0.74187298018156 0.73711599674462 15.999 > 41 92 O 0.98374596036312 0.74187298018156 0.73711599674462 15.999 > 41 93 O 0.25812701981844 0.01625403963688 0.73711599674462 15.999 > 45 94 O 0.75812701981844 0.01625403963688 0.73711599674462 15.999 > 45 95 O 0.25812701981844 0.51625403963688 0.73711599674462 15.999 > 45 96 O 0.75812701981844 0.51625403963688 0.73711599674462 15.999 > 45 97 K 0.00000000000000 0.00000000000000 0.21064081401166 39.098 > 97 98 K 0.50000000000000 0.00000000000000 0.21064081401166 39.098 > 97 99 K 0.00000000000000 0.50000000000000 0.21064081401166 39.098 > 97 100 K 0.50000000000000 0.50000000000000 0.21064081401166 39.098 > 97 101 K 0.33333333333333 0.16666666666667 0.12269251932167 39.098 > 101 102 K 0.83333333333333 0.16666666666667 0.12269251932167 39.098 > 101 103 K 0.33333333333333 0.66666666666667 0.12269251932167 39.098 > 101 104 K 0.83333333333333 0.66666666666667 0.12269251932167 39.098 > 101 105 K 0.33333333333333 0.16666666666667 0.54397414734500 39.098 > 97 106 K 0.83333333333333 0.16666666666667 0.54397414734500 39.098 > 97 107 K 0.33333333333333 0.66666666666667 0.54397414734500 39.098 > 97 108 K 0.83333333333333 0.66666666666667 0.54397414734500 39.098 > 97 109 K 0.16666666666667 0.33333333333333 0.45602585265500 39.098 > 101 110 K 0.66666666666667 0.33333333333333 0.45602585265500 39.098 > 101 111 K 0.16666666666667 0.83333333333333 0.45602585265500 39.098 > 101 112 K 0.66666666666667 0.83333333333333 0.45602585265500 39.098 > 101 113 K 0.16666666666667 0.33333333333333 0.87730748067833 39.098 > 97 114 K 0.66666666666667 0.33333333333333 0.87730748067833 39.098 > 97 115 K 0.16666666666667 0.83333333333333 0.87730748067833 39.098 > 97 116 K 0.66666666666667 0.83333333333333 0.87730748067833 39.098 > 97 117 K 0.00000000000000 0.00000000000000 0.78935918598834 39.098 > 101 118 K 0.50000000000000 0.00000000000000 0.78935918598834 39.098 > 101 119 K 0.00000000000000 0.50000000000000 0.78935918598834 39.098 > 101 120 K 0.50000000000000 0.50000000000000 0.78935918598834 39.098 > 101 121 Zr 0.00000000000000 0.00000000000000 0.00000000000000 91.224 > 121 122 Zr 0.50000000000000 0.00000000000000 0.00000000000000 91.224 > 121 123 Zr 0.00000000000000 0.50000000000000 0.00000000000000 91.224 > 121 124 Zr 0.50000000000000 0.50000000000000 0.00000000000000 91.224 > 121 125 Zr 0.33333333333333 0.16666666666667 0.33333333333333 91.224 > 121 126 Zr 0.83333333333333 0.16666666666667 0.33333333333333 91.224 > 121 127 Zr 0.33333333333333 0.66666666666667 0.33333333333333 91.224 > 121 128 Zr 0.83333333333333 0.66666666666667 0.33333333333333 91.224 > 121 129 Zr 0.16666666666667 0.33333333333333 0.66666666666667 91.224 > 121 130 Zr 0.66666666666667 0.33333333333333 0.66666666666667 91.224 > 121 131 Zr 0.16666666666667 0.83333333333333 0.66666666666667 91.224 > 121 132 Zr 0.66666666666667 0.83333333333333 0.66666666666667 91.224 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4965274 0.0000000 0.0000000 -0.0000000 3.4965274 0.0000000 0.0000000 0.0000000 2.7764018 -------------------------- Born effective charges -------------------------- 1 B 3.5429761 -0.0000000 -0.0000000 -0.0000000 3.5429761 0.0000000 -0.0000000 -0.0000000 0.5729771 2 B 3.5429761 -0.0000000 -0.0000000 -0.0000000 3.5429761 0.0000000 -0.0000000 -0.0000000 0.5729771 3 O -3.0787717 0.9581247 -0.6890900 0.9581247 -1.9724246 0.3978463 -0.3522738 0.2033854 -1.3227158 4 O -3.0787717 -0.9581247 0.6890900 -0.9581247 -1.9724246 0.3978463 0.3522738 0.2033854 -1.3227158 5 O -1.4192511 -0.0000000 0.0000000 0.0000000 -3.6319452 -0.7956926 -0.0000000 -0.4067707 -1.3227158 6 O -3.0787717 0.9581247 -0.6890900 0.9581247 -1.9724246 0.3978463 -0.3522738 0.2033854 -1.3227158 7 O -3.0787717 -0.9581247 0.6890900 -0.9581247 -1.9724246 0.3978463 0.3522738 0.2033854 -1.3227158 8 O -1.4192511 -0.0000000 0.0000000 0.0000000 -3.6319452 -0.7956926 -0.0000000 -0.4067707 -1.3227158 9 K 1.1781397 -0.0000000 -0.0000000 0.0000000 1.1781397 0.0000000 -0.0000000 -0.0000000 1.2768179 10 K 1.1781397 -0.0000000 -0.0000000 0.0000000 1.1781397 0.0000000 -0.0000000 -0.0000000 1.2768179 11 Zr 5.7113573 -0.0000000 -0.0000000 0.0000000 5.7113573 0.0000000 -0.0000000 -0.0000000 4.2367048 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xyx) 0.00000008 (xyx) 0.00000008 (xxy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 ... [ 11 11 11 ] 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: 0.80, Number of G-points: 309, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/146) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 3.732 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.290 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 4.625 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 5.166 ( 0.000 0.000 0.000) 0.000 6.215 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 6.783 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 9.408 ( 0.000 0.000 0.000) 0.000 10.096 ( 0.000 0.000 0.000) 0.000 10.158 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 10.376 ( 0.000 0.000 0.000) 0.000 17.572 ( 0.000 0.000 0.000) 0.000 17.572 ( 0.000 0.000 0.000) 0.000 17.714 ( 0.000 0.000 0.000) 0.000 17.714 ( 0.000 0.000 0.000) 0.000 20.586 ( 0.000 0.000 0.000) 0.000 21.577 ( 0.000 0.000 0.000) 0.000 29.106 ( 0.000 0.000 0.000) 0.000 30.094 ( 0.000 0.000 0.000) 0.000 35.883 ( 0.000 0.000 0.000) 0.000 35.883 ( 0.000 0.000 0.000) 0.000 36.018 ( 0.000 0.000 0.000) 0.000 36.018 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/146) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.397 ( 13.887 8.018 20.283) 25.856 1.000 ( 41.054 23.703 2.062) 47.450 1.654 ( 68.043 39.285 2.847) 78.621 2.329 ( 8.099 4.676 1.278) 9.438 2.556 ( 26.066 15.049 0.747) 30.107 3.681 ( -3.735 -2.156 -0.527) 4.344 4.029 ( -6.067 -3.503 15.328) 16.853 4.264 ( -2.197 -1.269 0.011) 2.537 4.651 ( 1.590 0.918 1.771) 2.550 4.786 ( 6.246 3.606 -2.943) 7.790 5.151 ( -0.827 -0.477 -0.065) 0.957 5.175 ( 0.513 0.296 1.509) 1.621 6.292 ( 6.791 3.921 -0.188) 7.844 6.874 ( -0.176 -0.101 -0.016) 0.203 6.882 ( 8.480 4.896 -1.321) 9.881 9.395 ( -1.091 -0.630 -0.237) 1.282 9.810 ( -14.309 -8.261 -19.244) 25.364 10.180 ( -2.375 -1.371 7.299) 7.797 10.352 ( -2.141 -1.236 0.311) 2.492 10.435 ( 1.882 1.087 5.578) 5.986 13.106 ( -3.743 -2.161 -14.642) 15.267 17.566 ( 0.106 0.061 -2.838) 2.840 17.669 ( -0.569 -0.329 -3.959) 4.014 17.706 ( -1.347 -0.777 3.126) 3.491 18.002 ( 10.222 5.902 -4.908) 12.784 20.632 ( -3.294 -1.902 15.327) 15.792 21.563 ( -1.117 -0.645 -0.175) 1.301 29.113 ( -0.998 -0.576 3.957) 4.122 30.034 ( -4.681 -2.703 -1.632) 5.646 35.863 ( -1.995 -1.152 1.478) 2.737 36.011 ( -0.105 -0.061 -2.165) 2.169 36.031 ( 1.419 0.819 -1.385) 2.145 40.946 ( 22.041 12.725 -89.359) 92.912 ======================= Grid point 2 (3/146) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 15.271 8.817 17.180) 24.619 1.845 ( 30.958 17.874 2.318) 35.822 2.606 ( 15.024 8.674 3.179) 17.638 2.959 ( 39.472 22.789 5.329) 45.889 3.306 ( 28.577 16.499 0.360) 33.000 3.657 ( 13.579 7.840 -4.846) 16.411 3.949 ( -5.754 -3.322 8.955) 11.151 4.190 ( -3.956 -2.284 -1.725) 4.882 4.707 ( 2.006 1.158 4.264) 4.853 4.968 ( 11.388 6.575 -3.311) 13.560 5.152 ( 1.224 0.707 -0.430) 1.477 5.213 ( 2.426 1.401 1.493) 3.174 6.517 ( 12.743 7.357 -0.440) 14.721 6.894 ( 2.692 1.554 0.306) 3.124 7.129 ( 13.258 7.655 -1.949) 15.433 9.278 ( -24.853 -14.349 -10.905) 30.700 9.353 ( -2.566 -1.481 -0.359) 2.984 10.128 ( -4.126 -2.382 1.134) 4.897 10.282 ( -4.127 -2.383 0.417) 4.784 10.489 ( 0.298 0.172 6.596) 6.605 12.879 ( -11.511 -6.646 -4.101) 13.910 17.547 ( -0.178 -0.103 -3.872) 3.877 17.677 ( 3.063 1.768 -4.784) 5.949 17.690 ( -1.651 -0.953 4.320) 4.722 18.233 ( 11.022 6.364 -1.287) 12.792 20.640 ( -1.016 -0.587 6.577) 6.681 21.527 ( -1.882 -1.087 -0.488) 2.228 29.111 ( -0.674 -0.389 2.539) 2.656 29.874 ( -7.968 -4.600 -2.797) 9.616 35.813 ( -3.036 -1.753 2.296) 4.191 35.989 ( -0.639 -0.369 -3.465) 3.542 36.065 ( 2.227 1.286 -2.068) 3.300 40.998 ( 11.923 6.884 -40.582) 42.854 ======================= Grid point 3 (4/146) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.253 ( 14.157 8.174 13.618) 21.276 2.429 ( 19.833 11.451 3.256) 23.131 3.014 ( 17.532 10.122 4.160) 20.667 3.359 ( -2.647 -1.528 0.410) 3.084 3.567 ( 6.319 3.648 -2.098) 7.592 3.983 ( 9.329 5.386 15.097) 18.546 4.063 ( -5.720 -3.302 -4.595) 8.046 4.373 ( 28.354 16.370 -9.853) 34.191 4.788 ( 1.959 1.131 8.066) 8.377 5.199 ( 3.425 1.977 -2.466) 4.661 5.279 ( 10.231 5.907 2.260) 12.028 5.356 ( 16.643 9.609 -1.352) 19.265 6.847 ( 15.758 9.098 -0.763) 18.212 7.057 ( 13.053 7.536 -0.122) 15.072 7.444 ( 14.713 8.495 -1.718) 17.076 8.589 ( -30.981 -17.887 -5.505) 36.195 9.273 ( -4.174 -2.410 -0.355) 4.833 10.001 ( -7.283 -4.205 -0.254) 8.414 10.170 ( -5.764 -3.328 0.323) 6.663 10.530 ( 1.026 0.593 3.953) 4.127 12.562 ( -14.501 -8.372 -0.793) 16.763 17.522 ( -0.376 -0.217 -2.895) 2.927 17.677 ( -1.204 -0.695 3.334) 3.612 17.741 ( 4.356 2.515 -5.078) 7.147 18.478 ( 10.323 5.960 0.625) 11.936 20.654 ( -0.043 -0.025 3.620) 3.620 21.477 ( -2.045 -1.180 -0.816) 2.498 29.110 ( -0.425 -0.246 1.949) 2.010 29.661 ( -8.886 -5.130 -3.170) 10.739 35.759 ( -2.623 -1.514 2.629) 4.010 35.944 ( -1.573 -0.908 -3.921) 4.321 36.106 ( 2.183 1.260 -1.938) 3.179 41.061 ( 7.692 4.441 -22.246) 23.953 ======================= Grid point 4 (5/146) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( 10.490 6.056 8.962) 15.068 2.833 ( 14.480 8.360 4.102) 17.216 3.291 ( -2.403 -1.387 0.113) 2.777 3.384 ( 12.197 7.042 3.398) 14.488 3.508 ( -5.122 -2.957 -2.678) 6.492 3.887 ( -7.122 -4.112 -5.720) 10.017 4.348 ( 10.764 6.214 12.649) 17.734 4.717 ( 9.118 5.264 -6.962) 12.622 4.855 ( -0.203 -0.117 8.242) 8.245 5.280 ( 4.760 2.748 -3.399) 6.462 5.477 ( 9.475 5.470 -2.578) 11.241 5.821 ( 18.924 10.926 1.315) 21.891 7.191 ( 13.866 8.006 -0.960) 16.040 7.460 ( 12.624 7.288 1.322) 14.637 7.756 ( 12.413 7.167 -0.890) 14.361 7.895 ( -19.417 -11.210 -3.708) 22.725 9.167 ( -4.581 -2.645 -0.290) 5.297 9.795 ( -10.484 -6.053 -0.221) 12.108 10.032 ( -6.113 -3.529 0.188) 7.061 10.576 ( 1.590 0.918 1.575) 2.419 12.242 ( -12.536 -7.238 0.271) 14.478 17.504 ( -0.165 -0.095 -1.514) 1.526 17.668 ( -0.721 -0.416 1.819) 2.000 17.807 ( 3.230 1.865 -3.997) 5.467 18.695 ( 7.747 4.473 1.299) 9.040 20.673 ( 0.356 0.206 2.062) 2.102 21.430 ( -1.554 -0.897 -0.838) 1.980 29.112 ( -0.140 -0.081 1.470) 1.479 29.458 ( -7.054 -4.073 -2.686) 8.577 35.730 ( -1.026 -0.592 2.812) 3.052 35.879 ( -2.312 -1.335 -3.814) 4.656 36.140 ( 1.490 0.860 -1.298) 2.155 41.113 ( 4.411 2.547 -11.461) 12.542 ======================= Grid point 5 (6/146) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 3.978 2.297 3.156) 5.573 3.121 ( 7.747 4.473 2.837) 9.384 3.264 ( -0.151 -0.087 0.159) 0.236 3.393 ( -3.138 -1.811 -1.136) 3.797 3.591 ( 4.948 2.856 1.456) 5.895 3.701 ( -5.955 -3.438 -3.637) 7.778 4.548 ( 3.096 1.787 4.394) 5.665 4.814 ( 2.213 1.278 -1.866) 3.164 4.869 ( -0.723 -0.417 3.179) 3.287 5.356 ( 2.319 1.339 -1.324) 2.987 5.635 ( 3.948 2.280 -0.853) 4.638 6.250 ( 18.210 10.513 -1.044) 21.053 7.062 ( -24.094 -13.910 1.077) 27.842 7.425 ( 5.919 3.417 -0.502) 6.853 7.961 ( 4.972 2.871 -0.170) 5.744 8.131 ( 15.250 8.804 -0.966) 17.635 9.084 ( -2.093 -1.208 -0.140) 2.420 9.558 ( -8.020 -4.630 -0.053) 9.260 9.920 ( -2.984 -1.723 0.070) 3.447 10.611 ( 0.802 0.463 0.364) 0.995 12.032 ( -5.112 -2.952 0.243) 5.908 17.497 ( 0.002 0.001 -0.450) 0.450 17.663 ( -0.256 -0.148 0.557) 0.631 17.842 ( 1.129 0.652 -1.518) 2.001 18.826 ( 2.927 1.690 0.621) 3.437 20.688 ( 0.211 0.122 0.711) 0.752 21.402 ( -0.577 -0.333 -0.364) 0.760 29.118 ( 0.053 0.031 0.704) 0.706 29.331 ( -2.770 -1.600 -1.201) 3.417 35.742 ( 0.691 0.399 2.675) 2.791 35.808 ( -1.965 -1.134 -3.052) 3.803 36.159 ( 0.515 0.297 -0.449) 0.745 41.141 ( 1.434 0.828 -3.546) 3.913 ======================= Grid point 12 (7/146) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 0.000 13.400 32.056) 34.744 1.024 ( 0.000 46.983 4.846) 47.233 1.642 ( 0.000 75.165 2.003) 75.192 2.327 ( 0.000 8.379 1.327) 8.484 2.559 ( 0.000 30.909 1.179) 30.931 3.682 ( -0.000 -3.763 -0.047) 3.763 4.139 ( 0.000 -15.137 24.309) 28.637 4.270 ( 0.000 -1.984 0.731) 2.114 4.617 ( -0.000 0.276 -2.538) 2.553 4.818 ( 0.000 8.749 1.078) 8.816 5.160 ( 0.000 -0.709 0.993) 1.220 5.165 ( 0.000 -0.497 0.178) 0.528 6.291 ( 0.000 7.906 -0.293) 7.912 6.851 ( -0.000 -0.586 -2.815) 2.875 6.890 ( 0.000 10.333 -0.316) 10.338 9.387 ( -0.000 -1.473 -1.177) 1.885 9.783 ( -0.000 -6.809 -18.215) 19.446 10.272 ( 0.000 -4.532 14.577) 15.265 10.366 ( 0.000 -2.099 1.960) 2.871 10.416 ( 0.000 1.339 2.824) 3.126 12.891 ( -0.000 1.976 -35.425) 35.480 17.571 ( -0.000 1.010 -2.463) 2.662 17.694 ( 0.000 -2.662 2.041) 3.354 17.733 ( 0.000 0.318 4.256) 4.268 17.901 ( -0.000 14.895 -14.651) 20.893 20.748 ( 0.000 -11.994 24.285) 27.086 21.562 ( -0.000 -1.296 -0.248) 1.319 29.127 ( 0.000 -3.993 5.281) 6.621 30.020 ( -0.000 -5.732 -3.188) 6.559 35.826 ( -0.000 -2.983 -2.874) 4.143 36.056 ( 0.000 0.940 3.166) 3.303 36.059 ( 0.000 3.520 2.173) 4.136 40.308 ( -0.000 73.819 -139.868) 158.153 ======================= Grid point 13 (8/146) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 4.572 14.289 27.931) 31.705 1.726 ( 20.682 38.584 4.278) 43.986 2.444 ( 16.393 21.319 3.467) 27.116 2.807 ( 33.199 39.319 -1.167) 51.473 3.000 ( 12.453 32.084 2.118) 34.481 3.632 ( -2.103 1.136 -0.240) 2.402 4.034 ( -6.457 -9.473 12.126) 16.687 4.262 ( -1.271 1.518 2.215) 2.971 4.668 ( 6.310 0.790 -2.544) 6.849 4.929 ( 0.727 11.324 1.206) 11.412 5.121 ( -0.574 -2.334 0.610) 2.480 5.211 ( 2.238 2.192 0.603) 3.190 6.441 ( 6.055 10.765 -0.461) 12.360 6.862 ( 3.301 1.346 -2.287) 4.236 7.054 ( 5.657 12.884 -1.109) 14.115 9.232 ( -10.716 -13.388 -1.747) 17.237 9.601 ( -6.272 0.888 -10.757) 12.483 10.204 ( -8.427 -3.381 5.482) 10.607 10.308 ( -0.273 -4.541 5.088) 6.826 10.482 ( 1.887 -4.216 5.758) 7.382 12.764 ( 3.794 -12.434 -19.191) 23.179 17.565 ( -0.484 2.056 -3.287) 3.907 17.634 ( -2.188 -0.342 -1.404) 2.622 17.757 ( -1.364 2.430 3.880) 4.776 18.095 ( 10.520 9.507 -6.389) 15.553 20.717 ( -3.543 -3.870 12.517) 13.572 21.536 ( -1.071 -1.688 -0.507) 2.062 29.113 ( 0.075 -2.909 2.739) 3.996 29.895 ( -3.961 -7.798 -4.621) 9.892 35.817 ( 3.571 -3.679 -2.556) 5.729 35.958 ( -7.353 0.664 3.135) 8.021 36.165 ( -0.180 7.567 1.387) 7.696 40.529 ( 20.533 27.906 -73.725) 81.460 ======================= Grid point 14 (9/146) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 7.094 13.129 22.329) 26.856 2.376 ( 12.786 28.407 4.243) 31.439 2.923 ( 16.914 17.612 4.940) 24.913 3.332 ( 3.584 1.312 -0.106) 3.818 3.576 ( 6.635 18.820 0.962) 19.979 3.849 ( 17.015 0.301 1.573) 17.090 4.047 ( 15.647 19.366 -0.064) 24.897 4.255 ( -7.802 10.589 1.365) 13.224 4.814 ( 6.566 4.720 3.164) 8.683 5.054 ( 4.013 -0.318 0.277) 4.035 5.172 ( 10.616 3.877 0.258) 11.305 5.297 ( 2.354 7.811 1.232) 8.251 6.644 ( 8.899 3.210 -0.990) 9.512 7.034 ( 9.242 16.186 -1.653) 18.712 7.312 ( 10.452 12.287 -1.762) 16.227 8.764 ( -20.022 -23.924 -0.253) 31.198 9.462 ( -10.628 6.923 -5.881) 13.981 10.044 ( -6.619 -6.238 1.950) 9.302 10.269 ( -3.806 -1.552 2.803) 4.975 10.475 ( 2.238 -7.708 3.815) 8.887 12.550 ( -2.538 -17.610 -8.003) 19.509 17.555 ( -2.157 3.884 -3.028) 5.377 17.618 ( 2.120 -2.227 -1.325) 3.348 17.781 ( -1.601 5.128 1.212) 5.507 18.343 ( 11.421 6.407 -2.140) 13.269 20.696 ( -2.055 -0.936 6.788) 7.154 21.491 ( -1.679 -1.654 -0.848) 2.505 29.101 ( 0.539 -2.851 1.699) 3.363 29.700 ( -6.034 -8.398 -4.971) 11.473 35.833 ( 2.478 -2.132 -1.597) 3.638 35.875 ( -4.413 0.864 1.926) 4.892 36.217 ( -4.279 9.517 0.975) 10.480 40.726 ( 16.699 8.128 -40.639) 44.681 ======================= Grid point 15 (10/146) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.612 ( 6.030 10.987 16.949) 21.079 2.803 ( 8.082 18.974 4.913) 21.201 3.250 ( 1.606 1.079 0.565) 2.016 3.382 ( 2.936 4.799 1.849) 5.922 3.640 ( -2.247 11.745 0.535) 11.970 4.097 ( -8.271 12.496 -3.645) 15.422 4.286 ( 8.143 11.312 10.871) 17.676 4.533 ( 15.529 10.110 -8.948) 20.577 4.915 ( -2.430 0.457 5.300) 5.849 5.130 ( 9.894 -2.651 -1.550) 10.360 5.420 ( 5.901 8.648 1.514) 10.578 5.610 ( 19.426 11.940 2.078) 22.897 6.863 ( 18.564 -2.231 -0.826) 18.715 7.421 ( 11.575 22.895 -2.000) 25.732 7.621 ( 12.497 10.425 -1.134) 16.314 8.132 ( -24.979 -21.920 1.494) 33.267 9.297 ( -11.033 2.594 -4.105) 12.054 9.872 ( -7.019 -6.377 0.629) 9.504 10.170 ( -8.296 0.795 1.448) 8.459 10.465 ( 5.569 -9.975 0.797) 11.452 12.278 ( -5.608 -16.230 -2.212) 17.313 17.544 ( -2.347 4.688 -2.452) 5.788 17.629 ( 2.337 -3.468 0.800) 4.258 17.815 ( -0.693 5.853 -1.695) 6.133 18.577 ( 10.420 3.577 -0.185) 11.018 20.694 ( -0.927 -0.068 3.989) 4.096 21.443 ( -1.600 -1.183 -0.946) 2.203 29.093 ( 1.078 -3.000 1.060) 3.359 29.492 ( -5.723 -7.392 -4.017) 10.175 35.825 ( -3.854 4.105 2.161) 6.031 35.859 ( 1.066 -0.058 -1.881) 2.163 36.222 ( -5.676 8.082 0.829) 9.911 40.853 ( 14.013 -1.818 -23.027) 27.017 ======================= Grid point 16 (11/146) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 1.259 7.697 11.444) 13.849 3.081 ( 5.811 7.229 3.805) 10.025 3.251 ( -0.041 0.079 1.035) 1.039 3.352 ( -1.941 -3.425 -1.246) 4.129 3.829 ( -5.016 25.294 2.841) 25.943 3.990 ( -15.986 19.896 -5.374) 26.082 4.535 ( 3.475 6.847 1.041) 7.749 4.758 ( 6.291 1.788 2.685) 7.070 4.855 ( -1.168 -6.109 1.360) 6.367 5.295 ( 8.616 2.713 -2.308) 9.323 5.617 ( 4.287 8.669 3.242) 10.200 6.004 ( 17.026 6.514 -0.191) 18.231 7.061 ( 0.404 -17.668 2.103) 17.798 7.607 ( -6.205 0.494 1.540) 6.412 7.792 ( 11.694 9.833 -1.222) 15.328 7.972 ( 10.226 10.138 -2.326) 14.586 9.109 ( -6.687 -4.154 -3.133) 8.473 9.695 ( -8.730 -1.107 0.076) 8.800 10.037 ( -8.872 2.255 1.078) 9.217 10.471 ( 7.499 -11.729 -1.145) 13.968 12.049 ( -4.016 -10.739 0.304) 11.470 17.542 ( -2.144 4.841 -2.085) 5.691 17.635 ( 1.338 -3.043 2.099) 3.931 17.850 ( -0.092 4.270 -1.814) 4.640 18.750 ( 6.977 0.289 -0.023) 6.983 20.699 ( -0.543 0.050 2.140) 2.208 21.408 ( -0.889 -0.469 -0.568) 1.154 29.089 ( 1.506 -3.153 0.319) 3.509 29.337 ( -2.871 -4.974 -2.123) 6.123 35.820 ( -1.907 2.604 0.378) 3.250 35.869 ( -3.920 8.296 -0.096) 9.175 36.202 ( -4.021 4.477 1.065) 6.111 40.938 ( 12.230 -7.825 -11.806) 18.713 ======================= Grid point 17 (12/146) ======================= q-point: (-0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -6.362 3.360 5.643) 9.144 3.177 ( -0.476 -2.471 1.568) 2.965 3.225 ( 1.294 -1.729 -0.441) 2.205 3.335 ( -0.841 1.197 -0.030) 1.463 3.896 ( -14.223 21.759 -2.259) 26.093 3.965 ( -12.632 27.087 1.215) 29.912 4.565 ( -2.975 3.333 -7.986) 9.150 4.795 ( 2.563 -5.689 0.612) 6.270 4.843 ( -0.323 -1.150 5.681) 5.805 5.394 ( -0.151 2.312 -0.002) 2.317 5.707 ( -2.939 3.167 2.240) 4.866 6.318 ( 4.756 -5.726 0.634) 7.470 6.735 ( 5.208 -13.208 2.202) 14.367 7.673 ( -9.423 15.771 0.813) 18.390 7.953 ( 2.249 -3.887 -0.378) 4.506 8.138 ( 5.426 -6.556 -1.527) 8.646 9.018 ( 3.189 -2.629 -0.795) 4.209 9.597 ( -4.667 7.493 -1.158) 8.903 9.965 ( -3.370 5.099 0.957) 6.186 10.473 ( 7.697 -12.736 -2.042) 15.021 11.957 ( 2.344 -4.751 0.647) 5.337 17.543 ( -1.819 4.290 -1.888) 5.028 17.637 ( 0.489 -2.068 2.285) 3.120 17.876 ( -0.516 2.628 0.195) 2.685 18.808 ( 1.582 -3.088 -0.876) 3.578 20.695 ( -0.750 -0.129 0.604) 0.971 21.400 ( 0.160 0.201 0.103) 0.277 29.083 ( 1.546 -3.119 -0.822) 3.576 29.289 ( 2.056 -1.998 0.186) 2.873 35.803 ( -2.355 2.856 -2.678) 4.569 35.891 ( -5.757 11.027 2.987) 12.793 36.195 ( -1.669 2.763 1.844) 3.717 41.000 ( 10.448 -10.491 -3.883) 15.307 ======================= Grid point 18 (13/146) ======================= q-point: (-0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( -13.864 -0.628 0.167) 13.879 3.045 ( -12.716 0.050 -0.726) 12.736 3.238 ( 1.067 -0.990 -0.766) 1.645 3.367 ( 4.265 -0.346 0.680) 4.333 3.769 ( -17.622 12.377 -4.633) 22.027 4.071 ( -7.809 24.537 5.099) 26.249 4.423 ( -11.571 1.756 -9.561) 15.113 4.804 ( 1.978 0.109 -4.822) 5.213 4.821 ( -3.279 -2.765 6.803) 8.043 5.333 ( -5.745 -5.320 2.473) 8.212 5.608 ( -8.817 -3.539 2.160) 9.743 6.003 ( -15.543 -12.821 -0.282) 20.150 7.050 ( 15.510 -9.138 0.713) 18.016 7.601 ( 2.217 3.836 0.800) 4.503 7.803 ( -13.415 -4.587 0.257) 14.180 7.998 ( -12.844 -3.148 0.998) 13.261 9.146 ( 6.618 7.237 1.590) 9.935 9.681 ( 6.379 6.032 -1.800) 8.962 10.030 ( 2.113 7.802 0.250) 8.087 10.460 ( 6.425 -11.844 -2.464) 13.698 12.045 ( 11.304 -1.743 -0.164) 11.439 17.546 ( -1.207 3.591 -1.359) 4.025 17.635 ( 0.100 -1.465 1.816) 2.335 17.882 ( -2.267 1.799 2.264) 3.674 18.736 ( -3.915 -5.485 -1.715) 6.954 20.677 ( -1.040 -0.235 -0.530) 1.191 21.418 ( 1.196 0.618 0.581) 1.466 29.075 ( 1.602 -2.562 -1.382) 3.322 29.365 ( 7.070 0.303 1.408) 7.216 35.778 ( -3.104 5.323 -3.499) 7.086 35.911 ( -2.983 4.169 3.962) 6.479 36.217 ( -2.279 5.445 2.727) 6.502 41.052 ( 7.979 -9.986 2.304) 12.988 ======================= Grid point 19 (14/146) ======================= q-point: (-0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -18.800 -2.823 -3.755) 19.378 2.760 ( -21.776 3.818 -0.460) 22.113 3.237 ( -6.404 -0.873 -1.343) 6.601 3.337 ( -5.590 -1.676 -3.610) 6.862 3.633 ( -0.332 3.740 -0.180) 3.759 4.075 ( -19.539 -1.249 -7.288) 20.891 4.213 ( -7.443 17.574 2.862) 19.298 4.683 ( -14.978 -6.898 9.773) 19.169 4.810 ( -2.155 5.052 -7.830) 9.564 5.156 ( -3.042 -12.990 1.730) 13.453 5.425 ( -8.909 -2.450 2.188) 9.495 5.572 ( -20.146 -12.376 -2.901) 23.821 6.872 ( -6.904 -16.628 0.327) 18.007 7.439 ( -26.295 2.426 0.239) 26.408 7.635 ( -13.463 -5.569 0.668) 14.585 8.150 ( 32.109 6.566 3.743) 32.986 9.349 ( 2.054 15.355 2.576) 15.704 9.863 ( 10.018 1.622 -0.636) 10.169 10.151 ( 3.635 5.423 -1.096) 6.620 10.437 ( 4.412 -8.586 -2.707) 10.026 12.288 ( 18.405 -1.431 -0.986) 18.487 17.562 ( -0.326 3.207 -0.203) 3.230 17.630 ( 0.118 -1.378 0.932) 1.668 17.852 ( -4.678 1.341 2.881) 5.655 18.566 ( -7.704 -5.971 -1.685) 9.892 20.652 ( -1.085 -0.134 -1.226) 1.643 21.455 ( 1.952 0.710 0.606) 2.164 29.074 ( 1.585 -1.810 -1.421) 2.794 29.537 ( 10.418 1.599 1.533) 10.651 35.775 ( -1.461 5.869 -3.559) 7.017 35.912 ( -0.100 -2.765 4.359) 5.163 36.239 ( -4.546 7.372 2.808) 9.105 41.101 ( 4.739 -7.167 7.561) 11.445 ======================= Grid point 20 (15/146) ======================= q-point: (-0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -21.208 -2.885 -4.841) 21.944 2.350 ( -32.415 3.589 0.778) 32.622 2.846 ( -22.219 -6.285 -4.538) 23.532 3.328 ( -2.977 -1.274 -0.655) 3.304 3.546 ( -27.347 3.898 -3.053) 27.792 3.795 ( 7.304 -2.365 -3.190) 8.314 4.104 ( -41.644 -16.202 6.114) 45.101 4.257 ( -4.534 7.407 1.687) 8.847 4.761 ( -4.878 4.159 -3.673) 7.388 5.053 ( -0.709 -5.497 0.265) 5.549 5.169 ( -9.485 -7.981 -0.287) 12.399 5.291 ( -6.734 0.383 0.459) 6.761 6.654 ( -7.481 -5.894 0.237) 9.527 7.045 ( -18.713 1.300 -0.318) 18.761 7.334 ( -15.519 -3.662 1.027) 15.979 8.790 ( 33.291 -0.042 2.985) 33.425 9.539 ( -0.131 16.493 3.656) 16.894 10.028 ( 8.309 -0.052 0.151) 8.310 10.228 ( 3.522 -0.782 -2.490) 4.384 10.427 ( 2.600 -2.542 -2.133) 4.216 12.609 ( 20.391 -1.216 -0.790) 20.442 17.592 ( -0.693 2.665 1.816) 3.298 17.626 ( 1.529 -1.380 -0.734) 2.186 17.783 ( -5.605 0.837 1.676) 5.910 18.356 ( -9.695 -4.229 -0.707) 10.601 20.626 ( -1.007 0.017 -1.567) 1.862 21.500 ( 2.231 0.487 0.315) 2.305 29.079 ( 1.363 -0.903 -1.143) 1.994 29.748 ( 11.026 1.545 1.053) 11.183 35.807 ( 0.607 5.379 -3.334) 6.357 35.903 ( 1.874 -6.040 4.097) 7.536 36.226 ( -6.019 5.459 1.823) 8.327 41.152 ( 1.719 -3.334 10.592) 11.237 ======================= Grid point 21 (16/146) ======================= q-point: (-0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( -21.424 -0.000 0.000) 21.424 1.692 ( -44.680 -0.000 0.000) 44.680 2.418 ( -26.106 -0.000 0.000) 26.106 2.823 ( -53.752 -0.000 0.000) 53.752 2.977 ( -33.754 -0.000 0.000) 33.754 3.636 ( -0.296 -0.000 0.000) 0.296 3.918 ( 6.584 0.000 -0.000) 6.584 4.248 ( -0.165 -0.000 0.000) 0.165 4.690 ( -4.136 -0.000 0.000) 4.136 4.919 ( -8.957 -0.000 0.000) 8.957 5.116 ( 2.373 0.000 -0.000) 2.373 5.206 ( -3.561 -0.000 0.000) 3.561 6.445 ( -12.379 -0.000 0.000) 12.379 6.880 ( -2.683 -0.000 0.000) 2.683 7.062 ( -13.917 -0.000 0.000) 13.917 9.246 ( 17.775 0.000 -0.000) 17.775 9.709 ( 8.757 0.000 -0.000) 8.757 10.134 ( 3.442 0.000 -0.000) 3.442 10.267 ( 4.333 0.000 -0.000) 4.333 10.441 ( 0.379 0.000 -0.000) 0.379 12.928 ( 16.880 0.000 -0.000) 16.880 17.590 ( -1.114 -0.000 0.000) 1.114 17.661 ( 2.632 0.000 -0.000) 2.632 17.711 ( -3.262 -0.000 0.000) 3.262 18.156 ( -10.618 -0.000 0.000) 10.618 20.604 ( -0.951 -0.000 0.000) 0.951 21.540 ( 1.934 0.000 -0.000) 1.934 29.091 ( 0.907 0.000 -0.000) 0.907 29.934 ( 8.816 0.000 -0.000) 8.816 35.844 ( 0.952 0.000 -0.000) 0.952 35.926 ( 3.900 0.000 -0.000) 3.900 36.155 ( -6.021 -0.000 0.000) 6.021 41.192 ( 0.176 0.000 -0.000) 0.176 ======================= Grid point 24 (17/146) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 0.000 15.679 28.605) 32.620 1.920 ( 0.000 37.426 5.479) 37.825 2.551 ( 0.000 11.902 1.383) 11.982 2.821 ( 0.000 42.960 0.412) 42.962 3.282 ( 0.000 21.944 -1.947) 22.031 3.741 ( 0.000 16.612 0.432) 16.617 4.137 ( 0.000 3.994 15.732) 16.232 4.248 ( 0.000 -0.751 0.986) 1.240 4.577 ( -0.000 -1.447 -3.115) 3.435 5.069 ( 0.000 8.675 3.181) 9.240 5.165 ( -0.000 6.354 -1.600) 6.552 5.182 ( 0.000 2.160 1.355) 2.550 6.518 ( 0.000 15.135 -0.354) 15.139 6.816 ( -0.000 1.848 -4.328) 4.706 7.151 ( 0.000 15.692 -0.630) 15.705 9.323 ( -0.000 -3.432 -1.869) 3.908 9.459 ( -0.000 -14.243 -3.394) 14.642 10.239 ( 0.000 -14.108 10.458) 17.561 10.332 ( 0.000 -4.037 3.107) 5.094 10.419 ( 0.000 -3.532 2.531) 4.346 12.498 ( -0.000 -7.413 -24.089) 25.204 17.546 ( -0.000 -0.152 -4.321) 4.323 17.674 ( 0.000 -2.067 3.808) 4.332 17.815 ( 0.000 3.503 3.502) 4.953 18.077 ( -0.000 14.846 -9.029) 17.376 20.768 ( 0.000 -4.878 11.578) 12.563 21.524 ( -0.000 -2.069 -0.561) 2.144 29.091 ( 0.000 -3.200 1.405) 3.494 29.814 ( -0.000 -9.594 -5.670) 11.144 35.733 ( -0.000 -3.340 -2.361) 4.090 36.092 ( 0.000 -0.577 2.534) 2.599 36.219 ( 0.000 7.587 7.301) 10.529 40.295 ( -0.000 34.898 -70.230) 78.423 ======================= Grid point 25 (18/146) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 0.967 15.619 24.699) 29.239 2.470 ( 16.057 30.079 5.565) 34.548 2.820 ( 14.060 14.855 4.089) 20.859 3.297 ( 4.584 4.866 -0.493) 6.703 3.458 ( 18.457 22.463 -0.631) 29.080 3.778 ( -5.053 -2.848 -0.627) 5.834 4.210 ( -2.654 16.619 -0.598) 16.840 4.471 ( 0.689 18.087 8.661) 20.066 4.670 ( 12.421 7.705 0.441) 14.624 5.073 ( -1.739 -1.066 0.543) 2.111 5.152 ( -4.317 7.274 -0.633) 8.483 5.361 ( 3.509 12.894 3.916) 13.925 6.632 ( -2.127 7.977 -1.698) 8.428 6.979 ( 13.432 15.812 -3.423) 21.027 7.334 ( 3.215 15.847 -1.074) 16.206 8.923 ( -22.431 -18.786 4.547) 29.610 9.507 ( 5.695 -2.317 -5.835) 8.477 10.138 ( 0.482 -17.414 7.012) 18.778 10.197 ( -5.657 -5.945 0.992) 8.267 10.422 ( 0.348 -3.731 1.267) 3.956 12.331 ( 0.931 -10.594 -14.691) 18.136 17.532 ( 1.522 -0.868 -3.748) 4.138 17.654 ( -2.395 1.333 1.766) 3.261 17.865 ( -0.952 4.610 2.424) 5.294 18.239 ( 6.748 10.920 -5.373) 13.916 20.759 ( -2.164 -2.479 8.065) 8.710 21.491 ( -0.921 -1.969 -0.776) 2.308 29.066 ( 0.329 -3.282 0.463) 3.331 29.660 ( -3.144 -9.437 -5.695) 11.462 35.721 ( 3.287 -3.100 -1.858) 4.886 36.034 ( -5.725 2.156 2.782) 6.720 36.356 ( 0.239 7.266 7.011) 10.100 40.365 ( 10.453 19.025 -50.199) 54.692 ======================= Grid point 26 (19/146) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 1.958 14.397 19.757) 24.524 2.936 ( 4.397 20.736 4.812) 21.736 3.252 ( 3.247 3.884 1.645) 5.323 3.345 ( 12.954 8.414 4.906) 16.208 3.644 ( 1.182 -6.790 1.968) 7.168 4.120 ( 25.172 20.264 -0.098) 32.315 4.367 ( 3.161 14.864 -5.403) 16.128 4.562 ( -4.950 11.587 -4.089) 13.247 4.976 ( 0.446 5.735 3.563) 6.766 5.063 ( -2.769 6.214 2.688) 7.315 5.272 ( 16.309 9.814 0.519) 19.041 5.576 ( 3.391 13.725 6.969) 15.762 6.659 ( 2.806 2.716 -2.374) 4.570 7.440 ( 14.965 23.724 -2.901) 28.199 7.543 ( 5.537 11.051 -1.269) 12.426 8.341 ( -23.232 -21.919 7.078) 32.715 9.453 ( -6.690 0.066 -9.102) 11.296 9.967 ( -8.195 -6.135 3.676) 10.877 10.109 ( 7.721 -18.208 0.674) 19.789 10.368 ( -3.142 -2.698 0.600) 4.185 12.152 ( -1.883 -12.825 -5.329) 14.015 17.537 ( 2.100 -1.420 -2.908) 3.858 17.652 ( -1.851 4.148 1.164) 4.689 17.895 ( -2.077 5.152 0.453) 5.573 18.439 ( 8.881 5.663 -2.477) 10.820 20.741 ( -1.954 -0.861 5.243) 5.661 21.450 ( -1.278 -1.391 -0.896) 2.091 29.043 ( 0.836 -3.657 0.079) 3.753 29.478 ( -4.438 -7.935 -4.434) 10.116 35.759 ( 4.697 -1.659 -1.311) 5.151 36.003 ( -4.349 6.645 2.356) 8.284 36.421 ( -4.689 7.111 5.252) 10.007 40.461 ( 12.458 3.488 -32.393) 34.881 ======================= Grid point 27 (20/146) ======================= q-point: ( 0.45 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -0.351 11.841 15.028) 19.136 3.098 ( 0.236 3.372 2.619) 4.276 3.288 ( -1.171 2.182 3.390) 4.198 3.402 ( -4.302 2.788 -1.900) 5.467 3.979 ( 17.146 11.306 9.259) 22.529 4.454 ( -11.913 26.108 -3.672) 28.932 4.563 ( 1.547 4.838 -9.399) 10.683 4.678 ( 16.516 10.744 1.605) 19.768 4.899 ( -6.737 2.736 -2.705) 7.758 5.160 ( 1.705 7.976 3.332) 8.810 5.667 ( 9.449 9.667 3.864) 14.059 5.840 ( 9.700 10.037 5.383) 14.960 6.815 ( 13.659 -1.243 -0.474) 13.723 7.507 ( -7.106 -16.107 2.248) 17.748 7.873 ( 10.477 13.291 -2.647) 17.130 7.991 ( -5.598 8.210 2.052) 10.147 9.207 ( -12.024 -4.666 -8.404) 15.394 9.811 ( -5.936 -2.709 1.412) 6.676 10.086 ( 8.297 -15.229 0.454) 17.348 10.275 ( -4.826 -2.275 -0.169) 5.338 11.980 ( -2.165 -10.841 -0.425) 11.063 17.540 ( 1.685 -1.570 -2.747) 3.584 17.679 ( -1.869 5.362 2.804) 6.333 17.903 ( -1.995 4.362 -1.140) 4.930 18.613 ( 8.279 0.951 -1.304) 8.435 20.729 ( -1.411 -0.251 3.152) 3.463 21.416 ( -0.967 -0.603 -0.654) 1.314 29.024 ( 1.435 -3.978 -0.234) 4.236 29.322 ( -3.366 -5.664 -2.393) 7.010 35.815 ( 2.813 -0.205 -0.839) 2.942 36.047 ( -2.430 12.010 1.998) 12.415 36.397 ( -8.391 6.767 3.227) 11.253 40.528 ( 13.886 -8.069 -18.905) 24.806 ======================= Grid point 28 (21/146) ======================= q-point: ( 0.55 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -6.527 7.749 10.154) 14.344 3.131 ( 1.973 -1.621 2.522) 3.589 3.228 ( -3.072 -2.006 -1.152) 3.846 3.413 ( -2.306 5.196 1.315) 5.835 4.304 ( -1.821 10.161 -0.183) 10.325 4.453 ( -16.066 32.593 -0.448) 36.341 4.569 ( 3.942 -0.796 -6.485) 7.631 4.760 ( -0.834 -0.835 -2.100) 2.408 5.002 ( -7.572 17.887 8.487) 21.197 5.336 ( 10.063 5.655 -4.275) 12.309 5.813 ( -2.154 4.701 3.983) 6.527 6.099 ( 10.845 2.237 2.955) 11.461 6.702 ( -13.501 -17.229 4.013) 22.253 7.616 ( 28.263 -0.582 1.204) 28.294 7.938 ( -5.530 -11.286 -3.930) 13.168 8.079 ( -3.354 15.591 0.473) 15.955 8.977 ( -3.159 -2.319 -4.325) 5.836 9.727 ( -2.839 0.177 -1.220) 3.095 10.094 ( 1.019 -1.153 1.330) 2.034 10.170 ( 1.430 -9.818 -1.570) 10.045 11.874 ( 0.356 -7.184 1.013) 7.264 17.536 ( 1.315 -1.460 -2.769) 3.395 17.712 ( -3.071 5.589 4.263) 7.671 17.909 ( -0.690 2.928 -1.305) 3.279 18.713 ( 4.912 -2.754 -1.219) 5.762 20.717 ( -1.289 -0.168 1.486) 1.975 21.401 ( -0.195 0.042 -0.137) 0.242 29.011 ( 1.846 -3.820 -0.694) 4.299 29.240 ( 0.040 -3.287 -0.441) 3.317 35.835 ( -0.105 0.898 -1.051) 1.387 36.160 ( -3.627 15.995 2.451) 16.583 36.316 ( -8.313 4.937 1.772) 9.829 40.597 ( 15.845 -13.910 -9.236) 23.019 ======================= Grid point 29 (22/146) ======================= q-point: (-0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -14.298 3.205 4.989) 15.479 3.139 ( -0.524 -2.281 3.382) 4.113 3.204 ( 1.861 -0.073 -2.247) 2.919 3.410 ( -3.735 5.118 0.649) 6.370 4.088 ( -17.118 -1.411 -8.726) 19.265 4.526 ( -11.783 24.706 1.319) 27.404 4.719 ( 4.364 11.890 -0.344) 12.670 4.734 ( -3.137 2.933 -3.329) 5.434 4.988 ( -15.636 14.517 7.936) 22.764 5.403 ( -5.680 -2.265 -1.445) 6.284 5.729 ( -8.577 -3.893 2.199) 9.673 6.074 ( -7.391 -14.156 0.123) 15.970 6.693 ( 18.163 4.203 3.543) 18.977 7.535 ( -10.524 -26.355 -3.350) 28.575 8.022 ( 11.007 0.360 0.818) 11.043 8.089 ( -11.428 10.930 1.098) 15.852 9.068 ( 11.175 8.315 1.194) 13.980 9.689 ( -0.380 0.758 -3.815) 3.909 10.057 ( -0.621 -4.009 -0.839) 4.142 10.191 ( 7.556 -3.975 -0.127) 8.538 11.868 ( 5.374 -4.511 0.672) 7.049 17.532 ( 1.373 -1.165 -2.330) 2.944 17.722 ( -4.315 4.951 3.696) 7.536 17.924 ( 0.039 1.628 0.044) 1.629 18.711 ( -0.119 -4.541 -1.393) 4.751 20.696 ( -1.416 -0.191 0.326) 1.465 21.408 ( 0.709 0.344 0.258) 0.829 29.007 ( 2.096 -2.886 -0.908) 3.681 29.258 ( 4.760 -1.438 0.556) 5.004 35.830 ( -0.868 1.700 -1.695) 2.553 36.141 ( -12.554 7.699 2.569) 14.949 36.330 ( -0.817 9.203 1.778) 9.409 40.711 ( 16.586 -12.729 -2.796) 21.093 ======================= Grid point 30 (23/146) ======================= q-point: (-0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.765 ( -19.912 0.259 0.883) 19.933 3.104 ( -8.662 2.899 3.465) 9.769 3.210 ( 2.169 -0.844 -2.064) 3.111 3.433 ( -1.714 6.905 0.594) 7.139 3.690 ( -15.930 -9.949 -7.013) 20.048 4.513 ( -19.614 17.827 -0.436) 26.508 4.629 ( -13.374 8.225 -0.719) 15.718 4.826 ( -0.065 -0.940 1.471) 1.747 4.931 ( -10.142 17.293 2.716) 20.231 5.130 ( -10.303 -14.506 1.042) 17.823 5.566 ( -9.292 -0.329 1.268) 9.384 5.740 ( -15.898 -13.819 -2.655) 21.231 6.838 ( -5.248 -9.403 0.665) 10.789 7.453 ( 23.819 -5.677 0.012) 24.486 7.908 ( -18.242 2.476 -0.294) 18.412 8.000 ( -8.518 1.840 1.496) 8.842 9.439 ( 10.324 16.583 5.912) 20.409 9.720 ( 7.054 -0.307 -4.874) 8.580 10.024 ( 6.843 -10.831 -2.674) 13.088 10.286 ( 4.518 0.813 0.387) 4.606 11.985 ( 12.553 -2.708 -0.124) 12.843 17.540 ( 1.794 -0.562 -1.337) 2.307 17.702 ( -4.209 2.862 2.027) 5.478 17.929 ( -1.601 0.846 0.891) 2.018 18.617 ( -4.836 -3.609 -1.098) 6.133 20.670 ( -1.453 -0.109 -0.183) 1.469 21.432 ( 1.514 0.302 0.275) 1.569 29.017 ( 2.131 -1.530 -0.651) 2.703 29.375 ( 9.187 -0.169 0.545) 9.204 35.826 ( -0.606 2.049 -1.921) 2.873 36.004 ( -9.349 1.513 2.318) 9.750 36.388 ( -3.081 6.155 1.486) 7.041 40.878 ( 14.300 -6.557 0.737) 15.749 ======================= Grid point 31 (24/146) ======================= q-point: (-0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( -22.175 -0.000 0.000) 22.175 2.878 ( -22.252 -0.000 0.000) 22.252 3.177 ( -23.272 -0.000 0.000) 23.272 3.269 ( 4.366 0.000 -0.000) 4.366 3.611 ( 8.541 0.000 -0.000) 8.541 4.132 ( -31.028 -0.000 0.000) 31.028 4.461 ( -12.449 -0.000 0.000) 12.449 4.651 ( -24.953 -0.000 0.000) 24.953 4.889 ( -7.079 -0.000 0.000) 7.079 4.980 ( 2.536 0.000 -0.000) 2.536 5.313 ( -14.930 -0.000 0.000) 14.930 5.435 ( -9.457 -0.000 0.000) 9.457 6.700 ( -3.828 -0.000 0.000) 3.828 7.489 ( -28.445 -0.000 0.000) 28.445 7.562 ( -10.669 -0.000 0.000) 10.669 8.223 ( 31.225 0.000 -0.000) 31.225 9.640 ( 0.868 0.000 -0.000) 0.868 9.871 ( 9.943 0.000 -0.000) 9.943 10.093 ( 8.815 0.000 -0.000) 8.815 10.358 ( 3.512 0.000 -0.000) 3.512 12.246 ( 19.222 0.000 -0.000) 19.222 17.569 ( 2.334 0.000 -0.000) 2.334 17.658 ( -3.077 -0.000 0.000) 3.077 17.884 ( -4.560 -0.000 0.000) 4.560 18.483 ( -7.833 -0.000 0.000) 7.833 20.644 ( -1.367 -0.000 0.000) 1.367 21.466 ( 2.072 0.000 -0.000) 2.072 29.042 ( 1.870 0.000 -0.000) 1.870 29.559 ( 11.600 0.000 -0.000) 11.600 35.829 ( 0.060 0.000 -0.000) 0.060 35.896 ( -4.037 -0.000 0.000) 4.037 36.354 ( -4.888 -0.000 0.000) 4.888 41.056 ( 9.151 0.000 -0.000) 9.151 ======================= Grid point 36 (25/146) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( 0.000 16.011 23.046) 28.062 2.593 ( 0.000 22.681 7.824) 23.992 2.816 ( 0.000 15.498 -0.915) 15.525 3.303 ( -0.000 -0.568 -1.114) 1.251 3.568 ( 0.000 26.626 3.575) 26.865 3.785 ( -0.000 -6.489 -0.922) 6.554 4.258 ( -0.000 1.978 -2.496) 3.185 4.487 ( -0.000 -6.776 1.028) 6.853 4.866 ( 0.000 23.289 8.332) 24.735 5.158 ( 0.000 19.242 -1.287) 19.285 5.285 ( 0.000 7.001 1.106) 7.088 5.499 ( 0.000 17.125 4.882) 17.807 6.864 ( 0.000 19.361 -0.187) 19.362 6.897 ( -0.000 13.606 -6.154) 14.933 7.466 ( 0.000 16.297 -1.007) 16.328 9.132 ( 0.000 -25.099 12.585) 28.077 9.214 ( -0.000 -5.556 -1.945) 5.887 9.864 ( -0.000 -24.187 -5.975) 24.914 10.269 ( 0.000 -5.641 3.182) 6.476 10.366 ( -0.000 -2.862 -1.069) 3.055 12.201 ( -0.000 -2.795 -11.688) 12.018 17.492 ( -0.000 -0.895 -3.100) 3.227 17.685 ( 0.000 -0.670 2.828) 2.906 17.926 ( 0.000 4.642 1.484) 4.874 18.283 ( -0.000 12.989 -5.296) 14.027 20.791 ( 0.000 -2.640 6.938) 7.423 21.476 ( -0.000 -1.888 -0.741) 2.028 29.033 ( -0.000 -2.814 -0.787) 2.922 29.570 ( -0.000 -8.277 -5.081) 9.712 35.656 ( -0.000 -2.364 -1.332) 2.714 36.080 ( 0.000 -2.553 1.078) 2.771 36.470 ( 0.000 6.489 11.069) 12.830 40.239 ( -0.000 20.774 -45.582) 50.092 ======================= Grid point 37 (26/146) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -0.971 15.427 18.767) 24.314 2.992 ( 16.213 14.291 8.017) 23.052 3.152 ( 15.673 17.272 1.279) 23.358 3.271 ( 0.013 -2.070 0.492) 2.128 3.638 ( -6.166 -7.261 -1.682) 9.673 3.927 ( 13.606 18.113 2.446) 22.786 4.324 ( 6.477 3.782 -7.875) 10.875 4.529 ( 10.680 -5.196 3.790) 12.467 4.990 ( 2.533 1.406 1.916) 3.473 5.253 ( -10.380 12.407 1.390) 16.236 5.441 ( -2.396 24.640 -0.235) 24.758 5.732 ( 2.030 19.542 8.881) 21.561 6.809 ( -11.058 15.269 -3.121) 19.109 7.347 ( 18.064 21.721 -3.313) 28.445 7.625 ( 0.770 13.723 -1.182) 13.796 8.576 ( -24.661 -25.247 11.303) 37.059 9.392 ( 10.237 -5.030 -1.746) 11.539 9.625 ( 7.350 -27.831 -8.536) 30.024 10.149 ( -8.062 -2.696 1.464) 8.626 10.344 ( 1.163 -5.195 -0.251) 5.329 12.102 ( -3.919 -2.783 -4.690) 6.716 17.482 ( 1.263 -0.851 -2.266) 2.730 17.698 ( 0.429 1.065 1.744) 2.088 17.972 ( -0.750 4.239 0.861) 4.390 18.399 ( 2.603 9.438 -3.614) 10.436 20.786 ( -1.421 -1.669 5.041) 5.497 21.449 ( -0.684 -1.351 -0.734) 1.683 29.001 ( 0.055 -2.688 -1.105) 2.907 29.450 ( -2.815 -6.164 -3.652) 7.697 35.664 ( 3.644 -1.259 -0.777) 3.933 36.074 ( 1.536 0.183 0.560) 1.645 36.562 ( -1.869 3.413 9.670) 10.424 40.235 ( 3.016 12.410 -33.837) 36.167 ======================= Grid point 38 (27/146) ======================= q-point: ( 0.45 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( -1.156 13.272 14.040) 19.355 3.155 ( -2.666 0.524 1.347) 3.033 3.364 ( -2.673 1.840 4.684) 5.698 3.496 ( -2.443 3.533 -2.127) 4.793 3.692 ( 28.583 8.297 8.933) 31.075 4.370 ( 19.116 1.876 -5.121) 19.879 4.450 ( 10.385 6.615 -5.985) 13.690 4.721 ( 6.869 5.170 -0.296) 8.602 5.082 ( -4.440 9.518 -1.561) 10.618 5.257 ( 7.144 8.326 4.956) 12.038 5.575 ( -0.505 12.039 -0.810) 12.077 6.007 ( -0.854 20.916 10.540) 23.437 6.788 ( -5.873 14.244 -2.433) 15.599 7.582 ( -13.581 -11.502 2.814) 18.018 7.796 ( 10.863 13.584 -3.939) 17.834 8.145 ( -5.729 -1.641 5.552) 8.144 9.261 ( -6.812 -10.984 -13.199) 18.473 9.597 ( 13.981 -20.321 1.978) 24.746 9.997 ( -7.128 0.028 1.002) 7.198 10.307 ( 0.192 -4.563 0.383) 4.584 11.969 ( -5.829 -3.558 -0.368) 6.839 17.486 ( 1.418 -1.157 -1.640) 2.458 17.743 ( 1.255 3.218 1.438) 3.742 17.985 ( -2.534 3.454 0.342) 4.298 18.512 ( 4.393 4.172 -2.429) 6.527 20.769 ( -1.653 -0.759 3.224) 3.702 21.422 ( -0.824 -0.635 -0.577) 1.189 28.972 ( 0.311 -2.770 -0.828) 2.908 29.324 ( -3.838 -4.109 -1.947) 5.950 35.735 ( 5.212 -0.328 -0.239) 5.228 36.155 ( 3.315 7.195 0.089) 7.922 36.573 ( -4.130 1.279 6.688) 7.964 40.216 ( 4.149 0.884 -21.434) 21.850 ======================= Grid point 39 (28/146) ======================= q-point: ( 0.55 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.355 ( -4.659 8.974 9.344) 13.768 3.128 ( -1.079 -0.687 3.041) 3.299 3.261 ( -4.373 -2.901 -2.009) 5.619 3.514 ( -3.121 4.395 1.609) 5.625 4.258 ( 19.500 7.912 8.424) 22.668 4.452 ( 2.321 -3.000 -6.628) 7.636 4.707 ( 4.346 -0.091 -0.299) 4.357 4.881 ( 15.866 0.092 -6.788) 17.258 5.068 ( -11.293 29.580 -1.942) 31.722 5.489 ( -3.821 12.049 4.668) 13.475 5.777 ( 14.015 2.238 -1.786) 14.305 6.177 ( -6.170 9.191 10.494) 15.253 6.866 ( -7.103 11.069 0.047) 13.152 7.197 ( 3.413 -14.263 3.526) 15.083 7.858 ( -3.690 -11.971 -5.389) 13.637 8.279 ( 2.406 15.852 2.355) 16.206 8.980 ( -4.173 -9.256 -9.048) 13.599 9.587 ( 4.994 -15.208 0.306) 16.010 9.980 ( 2.659 3.498 0.676) 4.445 10.250 ( -3.692 -2.392 0.480) 4.425 11.848 ( -3.905 -3.516 0.885) 5.329 17.488 ( 1.141 -1.308 -1.328) 2.185 17.809 ( 0.724 4.056 2.310) 4.724 17.962 ( -3.266 2.475 -0.580) 4.138 18.600 ( 4.749 -0.289 -1.603) 5.020 20.749 ( -1.626 -0.288 1.658) 2.340 21.405 ( -0.437 -0.093 -0.245) 0.510 28.951 ( 0.860 -2.528 -0.558) 2.728 29.229 ( -2.447 -2.434 -0.570) 3.498 35.807 ( 3.186 -0.274 -0.067) 3.198 36.309 ( 2.298 12.283 -0.238) 12.498 36.524 ( -6.378 1.479 4.083) 7.716 40.199 ( 8.805 -7.730 -11.027) 16.090 ======================= Grid point 40 (29/146) ======================= q-point: (-0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -11.184 3.603 4.312) 12.516 3.135 ( 0.306 -1.287 4.875) 5.052 3.178 ( -1.032 -0.188 -4.572) 4.691 3.502 ( -2.317 2.195 0.964) 3.334 4.287 ( -12.599 -2.138 -4.389) 13.511 4.597 ( 8.771 3.244 3.573) 10.011 4.709 ( 2.471 -2.374 -2.516) 4.251 5.065 ( -6.817 22.467 2.129) 23.575 5.274 ( 6.447 6.034 -3.728) 9.585 5.513 ( -6.161 8.078 0.538) 10.173 5.863 ( -7.704 -0.487 2.541) 8.127 6.009 ( -5.842 -13.401 2.154) 14.777 6.775 ( -11.237 21.681 4.633) 24.856 7.433 ( -13.145 -29.941 -5.239) 33.117 7.614 ( 33.085 -0.555 0.521) 33.094 8.396 ( -9.113 11.160 1.993) 14.545 8.946 ( 10.523 1.736 -2.959) 11.068 9.524 ( 4.895 -12.140 -1.563) 13.183 10.081 ( -2.034 3.891 -0.552) 4.425 10.153 ( -0.859 -0.904 1.027) 1.616 11.788 ( 0.125 -2.490 0.615) 2.568 17.490 ( 1.137 -0.886 -0.903) 1.701 17.858 ( -2.421 4.023 3.574) 5.901 17.926 ( -0.959 0.171 -2.145) 2.356 18.648 ( 2.714 -1.872 -0.849) 3.405 20.724 ( -1.674 -0.116 0.512) 1.755 21.403 ( 0.216 0.107 0.021) 0.242 28.948 ( 1.551 -1.551 -0.371) 2.225 29.196 ( 1.002 -1.089 0.078) 1.482 35.836 ( 0.612 0.088 -0.323) 0.698 36.405 ( -7.458 2.651 0.394) 7.925 36.449 ( -3.109 8.054 1.620) 8.784 40.291 ( 15.903 -7.600 -3.665) 18.003 ======================= Grid point 41 (30/146) ======================= q-point: (-0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.097 ( -17.272 -0.000 0.000) 17.272 3.153 ( 1.263 0.000 -0.000) 1.263 3.174 ( 1.017 0.000 -0.000) 1.017 3.490 ( -1.063 -0.000 0.000) 1.063 3.967 ( -20.424 -0.000 0.000) 20.424 4.712 ( 1.511 0.000 -0.000) 1.511 4.750 ( 4.489 0.000 -0.000) 4.489 5.045 ( -21.727 -0.000 0.000) 21.727 5.170 ( -7.532 -0.000 0.000) 7.532 5.339 ( -14.493 -0.000 0.000) 14.493 5.778 ( -6.797 -0.000 0.000) 6.797 5.832 ( -9.637 -0.000 0.000) 9.637 6.951 ( -11.327 -0.000 0.000) 11.327 7.002 ( 15.898 0.000 -0.000) 15.898 8.012 ( 9.299 0.000 -0.000) 9.299 8.235 ( -14.034 -0.000 0.000) 14.034 9.283 ( 22.365 0.000 -0.000) 22.365 9.528 ( 5.089 0.000 -0.000) 5.089 9.962 ( -6.246 -0.000 0.000) 6.246 10.232 ( 4.241 0.000 -0.000) 4.241 11.820 ( 5.333 0.000 -0.000) 5.333 17.504 ( 1.479 0.000 -0.000) 1.479 17.809 ( -5.450 -0.000 0.000) 5.450 17.935 ( 1.182 0.000 -0.000) 1.182 18.649 ( -1.104 -0.000 0.000) 1.104 20.696 ( -1.632 -0.000 0.000) 1.632 21.414 ( 0.901 0.000 -0.000) 0.901 28.971 ( 2.067 0.000 -0.000) 2.067 29.246 ( 5.465 0.000 -0.000) 5.465 35.836 ( -0.325 -0.000 0.000) 0.325 36.223 ( -12.963 -0.000 0.000) 12.963 36.467 ( -1.850 -0.000 0.000) 1.850 40.549 ( 18.737 0.000 -0.000) 18.737 ======================= Grid point 48 (31/146) ======================= q-point: ( 0.36 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( 0.000 14.554 16.161) 21.749 2.947 ( 0.000 7.965 6.561) 10.319 3.191 ( 0.000 20.949 -0.408) 20.953 3.255 ( -0.000 -2.077 -0.203) 2.087 3.612 ( -0.000 -8.167 -2.456) 8.528 4.026 ( 0.000 13.422 4.098) 14.033 4.230 ( -0.000 -0.172 -11.155) 11.156 4.348 ( 0.000 -10.320 9.337) 13.917 5.009 ( 0.000 3.697 0.585) 3.743 5.460 ( 0.000 8.473 1.202) 8.557 5.637 ( 0.000 11.234 -0.480) 11.244 6.024 ( 0.000 31.764 8.785) 32.957 7.238 ( -0.000 24.541 -5.934) 25.248 7.243 ( 0.000 17.971 -0.024) 17.971 7.747 ( 0.000 12.419 -1.089) 12.466 8.614 ( 0.000 -44.241 15.512) 46.882 9.073 ( -0.000 -6.369 -1.538) 6.552 9.356 ( -0.000 -11.689 -14.273) 18.448 10.181 ( 0.000 -5.826 2.388) 6.296 10.283 ( -0.000 -3.054 -2.787) 4.134 12.121 ( -0.000 0.186 -1.562) 1.573 17.456 ( -0.000 -0.279 -1.599) 1.623 17.699 ( 0.000 -0.280 1.597) 1.621 18.019 ( 0.000 3.760 0.033) 3.760 18.462 ( -0.000 8.825 -2.584) 9.196 20.805 ( 0.000 -1.679 3.848) 4.199 21.440 ( -0.000 -0.993 -0.553) 1.137 28.973 ( -0.000 -1.716 -1.518) 2.291 29.410 ( -0.000 -3.911 -2.400) 4.588 35.617 ( -0.000 -0.595 -0.373) 0.702 36.021 ( -0.000 -3.599 -0.126) 3.601 36.652 ( 0.000 0.815 8.950) 8.987 40.198 ( -0.000 13.586 -27.085) 30.301 ======================= Grid point 49 (32/146) ======================= q-point: ( 0.45 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -2.394 11.761 11.006) 16.285 3.183 ( 3.031 1.037 1.387) 3.491 3.301 ( 17.790 2.855 5.448) 18.823 3.453 ( -4.741 -3.806 0.864) 6.140 3.550 ( 10.473 14.865 -1.365) 18.235 4.097 ( 6.750 -1.871 -4.408) 8.276 4.305 ( 9.912 4.163 -4.961) 11.840 4.456 ( 15.865 -7.067 6.170) 18.431 5.048 ( 0.206 3.198 0.875) 3.322 5.498 ( -5.252 10.558 0.941) 11.830 5.692 ( -1.691 4.738 -0.504) 5.056 6.352 ( -4.679 30.601 7.350) 31.817 7.154 ( -14.661 16.664 0.184) 22.196 7.658 ( 6.360 9.598 -4.384) 12.320 7.796 ( -4.014 3.159 1.037) 5.212 8.159 ( -2.982 -23.165 5.779) 24.061 9.033 ( 1.474 -18.302 -8.568) 20.262 9.298 ( 9.724 -2.881 -1.204) 10.213 10.118 ( -4.488 -1.168 0.738) 4.696 10.225 ( 0.503 -5.430 -1.071) 5.558 12.068 ( -5.806 0.063 0.415) 5.821 17.454 ( 0.718 -0.267 -1.013) 1.270 17.728 ( 2.552 0.465 1.041) 2.796 18.044 ( -0.866 2.490 0.018) 2.637 18.521 ( -0.168 5.426 -1.759) 5.707 20.798 ( -0.973 -1.013 2.412) 2.791 21.425 ( -0.487 -0.493 -0.378) 0.790 28.949 ( -0.351 -1.263 -1.039) 1.673 29.345 ( -2.823 -2.199 -1.233) 3.785 35.650 ( 3.904 0.054 -0.065) 3.905 36.066 ( 8.520 -0.616 -0.419) 8.553 36.663 ( -2.829 -1.143 6.024) 6.752 40.167 ( -3.014 7.414 -17.111) 18.890 ======================= Grid point 50 (33/146) ======================= q-point: ( 0.55 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -3.154 6.391 5.407) 8.946 3.166 ( -1.782 -0.148 1.708) 2.473 3.301 ( -5.448 -3.550 -1.606) 6.698 3.616 ( -1.218 3.045 2.645) 4.214 3.919 ( 27.655 5.706 3.324) 28.432 4.276 ( 12.709 -1.454 -4.004) 13.404 4.529 ( 13.632 3.219 -1.861) 14.130 4.697 ( 8.348 -3.154 -0.628) 8.946 5.203 ( 20.065 2.134 0.764) 20.193 5.539 ( -2.368 10.897 1.755) 11.289 5.682 ( -2.378 1.652 -1.340) 3.190 6.506 ( -12.041 19.579 5.092) 23.542 7.008 ( -8.937 -7.456 2.471) 11.898 7.416 ( -18.046 9.874 1.168) 20.604 7.798 ( -5.953 -10.301 -4.416) 12.690 8.281 ( 15.068 7.163 2.577) 16.881 8.805 ( -0.980 -15.128 -7.281) 16.818 9.433 ( 5.843 -2.293 0.790) 6.326 10.022 ( -4.342 1.417 0.108) 4.569 10.216 ( 2.927 -3.709 0.167) 4.728 11.945 ( -7.990 -0.279 0.597) 8.017 17.459 ( 0.712 -0.407 -0.543) 0.984 17.797 ( 3.671 1.073 0.640) 3.878 18.034 ( -2.437 1.177 0.178) 2.712 18.552 ( 0.881 1.642 -1.061) 2.144 20.780 ( -1.426 -0.334 1.066) 1.811 21.412 ( -0.550 -0.119 -0.171) 0.588 28.928 ( -0.285 -0.915 -0.405) 1.041 29.265 ( -3.792 -1.040 -0.385) 3.951 35.731 ( 5.003 -0.096 0.063) 5.005 36.275 ( 12.160 4.378 -0.701) 12.943 36.608 ( -4.069 -1.978 3.204) 5.544 40.076 ( -3.290 0.331 -7.495) 8.192 ======================= Grid point 51 (34/146) ======================= q-point: (-0.36 -0.64 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( -6.474 -0.000 0.000) 6.474 3.154 ( -0.660 -0.000 0.000) 0.660 3.197 ( -3.730 -0.000 0.000) 3.730 3.565 ( -4.008 -0.000 0.000) 4.008 4.380 ( 0.916 0.000 -0.000) 0.916 4.416 ( 20.015 0.000 -0.000) 20.015 4.668 ( -2.705 -0.000 0.000) 2.705 4.842 ( 22.701 0.000 -0.000) 22.701 5.424 ( -4.281 -0.000 0.000) 4.281 5.625 ( -3.675 -0.000 0.000) 3.675 5.781 ( 17.868 0.000 -0.000) 17.868 6.254 ( -24.628 -0.000 0.000) 24.628 7.066 ( 23.134 0.000 -0.000) 23.134 7.338 ( -21.207 -0.000 0.000) 21.207 7.377 ( -11.638 -0.000 0.000) 11.638 8.619 ( -6.412 -0.000 0.000) 6.412 8.663 ( 17.377 0.000 -0.000) 17.377 9.441 ( -1.117 -0.000 0.000) 1.117 10.048 ( 4.816 0.000 -0.000) 4.816 10.209 ( -2.599 -0.000 0.000) 2.599 11.824 ( -5.298 -0.000 0.000) 5.298 17.467 ( 0.755 0.000 -0.000) 0.755 17.863 ( 2.825 0.000 -0.000) 2.825 17.985 ( -4.084 -0.000 0.000) 4.084 18.586 ( 2.799 0.000 -0.000) 2.799 20.754 ( -1.678 -0.000 0.000) 1.678 21.404 ( -0.243 -0.000 0.000) 0.243 28.922 ( 0.501 0.000 -0.000) 0.501 29.204 ( -2.326 -0.000 0.000) 2.326 35.804 ( 3.176 0.000 -0.000) 3.176 36.463 ( 3.985 0.000 -0.000) 3.985 36.537 ( -3.297 -0.000 0.000) 3.297 40.055 ( 5.236 0.000 -0.000) 5.236 ======================= Grid point 61 (35/146) ======================= q-point: ( 0.45 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.625 ( 0.000 7.350 6.588) 9.871 3.103 ( 0.000 2.939 2.421) 3.808 3.229 ( 0.000 -0.749 0.476) 0.887 3.444 ( -0.000 -4.948 -2.241) 5.432 3.566 ( 0.000 15.261 0.991) 15.293 4.009 ( -0.000 -10.803 -3.782) 11.446 4.196 ( 0.000 2.658 1.097) 2.875 4.307 ( 0.000 -1.581 1.990) 2.541 5.101 ( 0.000 3.109 0.681) 3.183 5.599 ( 0.000 3.680 0.609) 3.729 5.733 ( 0.000 1.577 -0.150) 1.584 6.783 ( 0.000 35.451 4.785) 35.773 7.519 ( 0.000 8.303 0.017) 8.303 7.559 ( 0.000 0.748 2.760) 2.860 7.829 ( -0.000 -30.560 -3.881) 30.806 7.908 ( 0.000 4.290 -0.473) 4.316 8.958 ( -0.000 -3.206 -0.642) 3.269 9.122 ( -0.000 -4.114 -2.871) 5.017 10.108 ( 0.000 -2.701 0.912) 2.851 10.212 ( -0.000 -1.289 -1.483) 1.965 12.127 ( 0.000 0.197 0.587) 0.619 17.444 ( -0.000 0.044 -0.465) 0.467 17.706 ( 0.000 -0.104 0.510) 0.521 18.070 ( 0.000 1.458 -0.194) 1.470 18.565 ( -0.000 3.107 -0.748) 3.196 20.807 ( 0.000 -0.647 1.219) 1.380 21.425 ( -0.000 -0.237 -0.176) 0.295 28.940 ( -0.000 -0.439 -0.636) 0.773 29.352 ( -0.000 -0.890 -0.558) 1.050 35.617 ( 0.000 0.300 0.057) 0.306 35.957 ( -0.000 -1.958 -0.309) 1.982 36.702 ( 0.000 -1.060 3.093) 3.270 40.204 ( -0.000 5.269 -8.866) 10.314 ======================= Grid point 62 (36/146) ======================= q-point: (-0.45 -0.55 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.640 ( -3.237 -0.000 0.000) 3.237 3.191 ( -0.305 -0.000 0.000) 0.305 3.366 ( -4.585 -0.000 0.000) 4.585 3.376 ( 22.248 0.000 -0.000) 22.248 3.841 ( -6.465 -0.000 0.000) 6.465 3.917 ( 24.488 0.000 -0.000) 24.488 4.330 ( 10.934 0.000 -0.000) 10.934 4.411 ( 13.199 0.000 -0.000) 13.199 5.092 ( -1.661 -0.000 0.000) 1.661 5.620 ( -0.233 -0.000 0.000) 0.233 5.725 ( -1.791 -0.000 0.000) 1.791 6.941 ( -12.156 -0.000 0.000) 12.156 7.131 ( -17.881 -0.000 0.000) 17.881 7.671 ( -4.727 -0.000 0.000) 4.727 7.867 ( -7.378 -0.000 0.000) 7.378 7.934 ( 24.563 0.000 -0.000) 24.563 8.807 ( -8.381 -0.000 0.000) 8.381 9.265 ( 12.238 0.000 -0.000) 12.238 10.130 ( 3.581 0.000 -0.000) 3.581 10.138 ( -6.621 -0.000 0.000) 6.621 12.075 ( -6.023 -0.000 0.000) 6.023 17.447 ( 0.416 0.000 -0.000) 0.416 17.738 ( 3.303 0.000 -0.000) 3.303 18.069 ( -0.987 -0.000 0.000) 0.987 18.567 ( -1.070 -0.000 0.000) 1.070 20.800 ( -0.805 -0.000 0.000) 0.805 21.419 ( -0.418 -0.000 0.000) 0.418 28.931 ( -0.556 -0.000 0.000) 0.556 29.320 ( -2.862 -0.000 0.000) 2.862 35.652 ( 3.702 0.000 -0.000) 3.702 36.055 ( 11.882 0.000 -0.000) 11.882 36.675 ( -3.217 -0.000 0.000) 3.217 40.156 ( -5.460 -0.000 0.000) 5.460 ======================= Grid point 137 (37/146) ======================= q-point: ( 0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.000 -0.000 21.384) 21.384 0.331 ( 0.000 -0.000 21.384) 21.384 0.676 ( 0.000 -0.000 43.025) 43.025 2.250 ( 0.000 -0.000 2.160) 2.160 2.250 ( 0.000 -0.000 2.160) 2.160 3.731 ( -0.000 0.000 -0.049) 0.049 4.297 ( 0.000 -0.000 0.865) 0.865 4.620 ( -0.000 0.000 -0.572) 0.572 4.620 ( -0.000 0.000 -0.572) 0.572 5.173 ( 0.000 -0.000 0.736) 0.736 5.173 ( 0.000 -0.000 0.736) 0.736 5.324 ( -0.000 0.000 -6.584) 6.584 6.211 ( -0.000 0.000 -0.485) 0.485 6.770 ( -0.000 0.000 -1.730) 1.730 6.770 ( -0.000 0.000 -1.730) 1.730 9.396 ( -0.000 0.000 -1.389) 1.389 9.396 ( -0.000 0.000 -1.389) 1.389 10.155 ( -0.000 0.000 -0.409) 0.409 10.395 ( 0.000 -0.000 2.281) 2.281 10.395 ( 0.000 -0.000 2.281) 2.281 12.171 ( 0.000 -0.000 0.382) 0.382 17.539 ( -0.000 0.000 -3.487) 3.487 17.539 ( -0.000 0.000 -3.487) 3.487 17.745 ( 0.000 -0.000 3.318) 3.318 17.745 ( 0.000 -0.000 3.318) 3.318 21.497 ( -0.000 0.000 -3.062) 3.062 21.604 ( 0.000 -0.000 2.323) 2.323 29.448 ( 0.000 -0.000 0.597) 0.597 30.092 ( -0.000 0.000 -0.244) 0.244 35.857 ( -0.000 0.000 -2.866) 2.866 35.857 ( -0.000 0.000 -2.866) 2.866 36.042 ( 0.000 -0.000 2.546) 2.546 36.042 ( 0.000 -0.000 2.546) 2.546 ======================= Grid point 138 (38/146) ======================= q-point: ( 0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( 6.334 3.657 35.466) 36.212 1.094 ( 37.782 21.813 9.851) 44.725 1.735 ( 64.554 37.270 8.080) 74.977 2.356 ( 8.404 4.852 1.774) 9.865 2.580 ( 25.423 14.678 2.325) 29.448 3.674 ( -4.267 -2.463 -0.258) 4.933 4.270 ( -2.863 -1.653 0.746) 3.389 4.394 ( -22.945 -13.247 22.283) 34.619 4.673 ( 2.941 1.698 1.199) 3.601 4.731 ( 3.397 1.961 -3.830) 5.482 5.156 ( -0.978 -0.564 0.633) 1.294 5.204 ( 0.496 0.286 1.766) 1.857 6.286 ( 6.769 3.908 -0.619) 7.841 6.851 ( 8.265 4.772 -2.614) 9.895 6.852 ( 1.655 0.955 -2.614) 3.238 9.381 ( -0.898 -0.519 -1.557) 1.871 9.489 ( -5.945 -3.433 -17.745) 19.026 10.266 ( -3.840 -2.217 3.290) 5.521 10.375 ( -2.531 -1.461 2.455) 3.817 10.568 ( 4.717 2.724 9.206) 10.696 12.665 ( 19.070 11.010 -31.062) 38.075 17.510 ( -0.238 -0.137 -3.858) 3.867 17.608 ( 0.243 0.140 -4.019) 4.029 17.764 ( -0.802 -0.463 3.924) 4.031 17.894 ( 13.434 7.756 -4.812) 16.242 20.983 ( -20.013 -11.555 20.813) 31.100 21.560 ( -1.459 -0.843 -0.121) 1.689 29.217 ( -6.533 -3.772 7.829) 10.872 29.981 ( -5.559 -3.210 -4.454) 7.813 35.858 ( -0.096 -0.056 -2.194) 2.197 36.004 ( -2.338 -1.350 1.329) 3.009 36.016 ( 1.378 0.796 -0.496) 1.667 38.924 ( 116.006 66.976 -120.389) 180.102 ======================= Grid point 139 (39/146) ======================= q-point: ( 0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.235 ( 8.353 4.823 30.987) 32.454 1.928 ( 29.674 17.132 8.271) 35.249 2.645 ( 15.941 9.203 1.404) 18.460 3.031 ( 37.852 21.854 4.243) 43.913 3.315 ( 33.682 19.446 0.701) 38.898 3.596 ( 4.055 2.341 -2.917) 5.517 4.139 ( -7.981 -4.608 13.329) 16.205 4.168 ( -5.988 -3.457 -1.236) 7.024 4.770 ( 4.612 2.663 3.752) 6.514 4.921 ( 13.588 7.845 -2.537) 15.894 5.149 ( 0.107 0.062 0.022) 0.125 5.233 ( 1.582 0.913 0.872) 2.024 6.508 ( 12.682 7.322 -0.716) 14.662 6.880 ( 3.022 1.745 -1.969) 4.007 7.092 ( 13.481 7.783 -2.568) 15.777 9.127 ( -19.204 -11.088 -7.979) 23.567 9.337 ( -2.299 -1.327 -1.609) 3.104 10.155 ( -6.516 -3.762 2.281) 7.862 10.305 ( -4.637 -2.677 2.383) 5.861 10.609 ( -2.935 -1.695 8.372) 9.032 12.703 ( -1.643 -0.948 -17.038) 17.143 17.489 ( 0.076 0.044 -3.536) 3.537 17.610 ( 2.264 1.307 -3.567) 4.422 17.753 ( -1.798 -1.038 3.726) 4.266 18.187 ( 13.752 7.940 -3.783) 16.324 20.792 ( -6.726 -3.883 11.381) 13.778 21.516 ( -2.097 -1.210 -0.807) 2.552 29.161 ( -2.162 -1.248 3.728) 4.487 29.799 ( -7.600 -4.388 -6.494) 10.917 35.831 ( -1.513 -0.873 -0.623) 1.854 35.952 ( -2.325 -1.342 -0.550) 2.740 36.061 ( 2.066 1.193 1.594) 2.869 40.097 ( 44.482 25.682 -66.385) 83.935 ======================= Grid point 140 (40/146) ======================= q-point: ( 0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 7.851 4.533 25.418) 26.986 2.515 ( 18.973 10.954 7.601) 23.190 3.063 ( 18.276 10.552 1.952) 21.194 3.359 ( -2.329 -1.344 -0.668) 2.771 3.536 ( 1.904 1.099 -1.802) 2.843 3.996 ( -7.499 -4.329 -4.171) 9.611 4.229 ( 27.234 15.724 -1.226) 31.471 4.243 ( 10.500 6.062 10.228) 15.862 4.912 ( 4.080 2.355 7.821) 9.131 5.156 ( 1.664 0.961 -3.058) 3.612 5.300 ( 4.557 2.631 0.126) 5.264 5.350 ( 23.211 13.401 0.890) 26.817 6.835 ( 15.667 9.046 -0.702) 18.105 7.036 ( 13.384 7.727 -2.580) 15.668 7.415 ( 15.259 8.810 -1.890) 17.721 8.549 ( -29.002 -16.744 0.252) 33.489 9.257 ( -3.872 -2.235 -1.585) 4.744 9.995 ( -8.095 -4.673 -0.283) 9.351 10.191 ( -6.293 -3.633 2.205) 7.594 10.579 ( -1.498 -0.865 2.166) 2.771 12.496 ( -9.689 -5.594 -7.283) 13.350 17.478 ( 0.368 0.212 -2.687) 2.720 17.670 ( 4.334 2.502 -3.794) 6.280 17.726 ( -1.936 -1.118 2.885) 3.649 18.470 ( 11.960 6.905 -1.458) 13.887 20.737 ( -2.687 -1.551 6.544) 7.243 21.461 ( -2.068 -1.194 -1.114) 2.635 29.140 ( -1.066 -0.616 1.837) 2.212 29.586 ( -7.701 -4.446 -6.144) 10.808 35.791 ( -1.770 -1.022 0.916) 2.239 35.893 ( -2.353 -1.359 -2.047) 3.402 36.117 ( 1.553 0.896 3.338) 3.789 40.576 ( 23.685 13.674 -37.414) 46.344 ======================= Grid point 141 (41/146) ======================= q-point: ( 0.45 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 4.126 2.382 19.832) 20.397 2.921 ( 13.707 7.914 6.893) 17.264 3.289 ( -2.237 -1.291 -0.409) 2.615 3.429 ( 11.806 6.816 2.436) 13.849 3.466 ( -4.348 -2.510 -2.783) 5.740 3.796 ( -7.277 -4.201 -6.096) 10.381 4.462 ( 5.477 3.162 -1.468) 6.492 4.699 ( 12.413 7.167 7.621) 16.233 4.956 ( -3.094 -1.786 4.034) 5.389 5.243 ( 6.379 3.683 -0.748) 7.403 5.465 ( 9.499 5.484 1.168) 11.030 5.832 ( 17.526 10.118 0.175) 20.238 7.181 ( 13.966 8.063 -0.356) 16.131 7.472 ( 19.281 11.132 -0.272) 22.265 7.740 ( 13.010 7.511 -1.103) 15.063 7.873 ( -25.183 -14.540 1.281) 29.107 9.152 ( -4.274 -2.468 -1.604) 5.190 9.778 ( -10.373 -5.989 -1.917) 12.130 10.051 ( -6.588 -3.804 2.141) 7.903 10.572 ( 0.765 0.441 -2.050) 2.232 12.232 ( -10.514 -6.070 -1.525) 12.236 17.477 ( 0.610 0.352 -1.730) 1.867 17.698 ( -1.553 -0.897 1.853) 2.579 17.755 ( 4.266 2.463 -2.502) 5.525 18.700 ( 8.175 4.720 -0.622) 9.460 20.721 ( -1.312 -0.758 3.854) 4.141 21.417 ( -1.274 -0.736 -0.835) 1.692 29.128 ( -0.559 -0.323 0.438) 0.780 29.405 ( -5.458 -3.151 -3.945) 7.436 35.771 ( -0.453 -0.261 1.848) 1.921 35.823 ( -2.587 -1.494 -2.584) 3.950 36.161 ( 0.656 0.379 3.974) 4.046 40.850 ( 14.224 8.212 -21.300) 26.897 ======================= Grid point 142 (42/146) ======================= q-point: ( 0.55 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -2.677 -1.546 14.180) 14.513 3.184 ( 4.159 2.401 5.150) 7.041 3.264 ( -0.167 -0.097 -0.268) 0.331 3.374 ( -1.680 -0.970 -1.240) 2.302 3.608 ( 3.602 2.079 0.316) 4.171 3.642 ( -2.159 -1.246 -3.618) 4.394 4.505 ( 0.732 0.423 -7.329) 7.377 4.871 ( -3.664 -2.115 -2.865) 5.109 4.884 ( 1.449 0.837 8.209) 8.378 5.368 ( 3.186 1.839 2.864) 4.662 5.655 ( 3.999 2.309 3.347) 5.703 6.242 ( 18.619 10.750 0.214) 21.500 7.117 ( -25.773 -14.880 5.713) 30.304 7.425 ( 6.369 3.677 0.546) 7.375 7.954 ( 5.315 3.069 -0.684) 6.175 8.093 ( 17.075 9.858 -3.928) 20.104 9.069 ( -1.645 -0.950 -1.637) 2.508 9.538 ( -7.451 -4.302 -2.408) 8.934 9.939 ( -3.506 -2.024 2.196) 4.605 10.581 ( 1.090 0.629 -4.070) 4.260 12.043 ( -5.057 -2.920 1.109) 5.943 17.486 ( 0.679 0.392 -0.972) 1.248 17.676 ( -1.036 -0.598 0.964) 1.536 17.830 ( 2.775 1.602 0.022) 3.205 18.821 ( 2.588 1.494 -1.270) 3.247 20.709 ( -1.119 -0.646 1.953) 2.342 21.398 ( -0.127 -0.073 -0.106) 0.181 29.114 ( -0.540 -0.312 -1.278) 1.422 29.315 ( -1.033 -0.596 -0.756) 1.413 35.753 ( -2.258 -1.304 -2.600) 3.682 35.794 ( 1.415 0.817 2.487) 2.976 36.189 ( -0.088 -0.051 4.230) 4.232 41.021 ( 8.443 4.874 -11.508) 15.082 ======================= Grid point 143 (43/146) ======================= q-point: (-0.36 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -10.522 -6.075 8.885) 15.052 3.094 ( -10.428 -6.021 -0.825) 12.070 3.259 ( 0.268 0.155 -0.670) 0.738 3.412 ( 4.414 2.548 1.289) 5.257 3.566 ( -6.235 -3.600 -1.655) 7.387 3.756 ( 8.923 5.152 3.568) 10.904 4.417 ( -4.969 -2.869 -9.750) 11.313 4.782 ( -1.641 -0.948 -7.460) 7.697 4.900 ( -2.798 -1.616 6.725) 7.461 5.401 ( -1.899 -1.096 3.978) 4.542 5.675 ( -3.379 -1.951 3.919) 5.530 6.273 ( -19.263 -11.121 2.187) 22.350 7.086 ( 22.731 13.124 4.137) 26.572 7.440 ( -5.684 -3.282 1.367) 6.704 7.959 ( -4.490 -2.592 -0.392) 5.199 8.124 ( -12.825 -7.404 -1.927) 14.934 9.073 ( 2.643 1.526 -1.426) 3.369 9.538 ( 8.657 4.998 -2.587) 10.326 9.937 ( 2.369 1.368 2.100) 3.448 10.570 ( -0.160 -0.092 -4.742) 4.745 12.037 ( 4.149 2.396 0.794) 4.857 17.498 ( 0.742 0.429 -0.380) 0.937 17.660 ( -0.614 -0.354 0.194) 0.735 17.875 ( 0.444 0.256 2.673) 2.721 18.802 ( -3.276 -1.892 -2.443) 4.503 20.689 ( -1.299 -0.750 0.780) 1.690 21.409 ( 0.912 0.527 0.485) 1.160 29.095 ( -0.198 -0.114 -2.150) 2.162 29.348 ( 3.711 2.143 0.896) 4.378 35.701 ( -0.944 -0.545 -2.508) 2.735 35.856 ( 2.638 1.523 3.029) 4.296 36.202 ( -0.851 -0.491 5.018) 5.113 41.124 ( 4.677 2.700 -5.774) 7.905 ======================= Grid point 144 (44/146) ======================= q-point: (-0.27 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( -16.277 -9.398 5.582) 19.607 2.796 ( -14.568 -8.411 -0.771) 16.839 3.286 ( 2.390 1.380 -0.558) 2.815 3.324 ( -13.323 -7.692 -4.157) 15.936 3.552 ( 6.137 3.543 2.869) 7.645 3.979 ( 7.468 4.312 6.236) 10.642 4.157 ( -13.330 -7.696 -10.861) 18.838 4.714 ( -0.532 -0.307 -9.582) 9.602 4.835 ( -6.666 -3.849 7.323) 10.624 5.336 ( -5.006 -2.890 3.633) 6.827 5.544 ( -10.673 -6.162 5.877) 13.653 5.791 ( -20.891 -12.062 -2.345) 24.237 7.209 ( -14.099 -8.140 1.193) 16.324 7.437 ( -12.969 -7.488 -1.729) 15.075 7.766 ( -11.681 -6.744 0.426) 13.494 7.983 ( 21.192 12.235 7.762) 25.672 9.160 ( 5.013 2.894 -1.158) 5.903 9.780 ( 11.399 6.581 -2.344) 13.369 10.045 ( 5.525 3.190 1.864) 6.647 10.525 ( -1.462 -0.844 -4.795) 5.084 12.225 ( 11.813 6.820 -1.836) 13.763 17.519 ( 1.239 0.716 0.276) 1.457 17.647 ( -0.463 -0.268 -0.661) 0.850 17.873 ( -2.301 -1.328 4.377) 5.120 18.659 ( -7.470 -4.313 -3.177) 9.192 20.661 ( -1.353 -0.781 0.507) 1.643 21.441 ( 1.634 0.943 0.565) 1.970 29.084 ( 0.175 0.101 -2.166) 2.175 29.483 ( 7.511 4.336 0.507) 8.687 35.688 ( 0.979 0.565 -2.474) 2.720 35.936 ( 2.635 1.521 3.421) 4.579 36.200 ( -1.966 -1.135 6.208) 6.610 41.180 ( 2.393 1.382 -3.335) 4.331 ======================= Grid point 145 (45/146) ======================= q-point: (-0.18 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -18.949 -10.940 6.433) 22.806 2.418 ( -19.638 -11.338 1.807) 22.748 2.939 ( -17.163 -9.909 -5.285) 20.511 3.347 ( 2.228 1.287 -1.156) 2.821 3.586 ( -15.792 -9.118 -0.730) 18.250 3.805 ( -1.205 -0.696 -6.337) 6.488 4.141 ( 3.868 2.233 5.354) 6.972 4.536 ( -29.320 -16.928 11.009) 35.601 4.663 ( 0.206 0.119 -7.946) 7.950 5.234 ( -4.719 -2.725 2.055) 5.824 5.238 ( -13.178 -7.608 -2.819) 15.476 5.384 ( -13.064 -7.543 2.294) 15.259 6.858 ( -16.048 -9.265 0.558) 18.539 7.039 ( -12.694 -7.329 -2.420) 14.857 7.466 ( -14.268 -8.238 1.021) 16.507 8.718 ( 31.656 18.277 10.879) 38.138 9.268 ( 4.525 2.612 -1.025) 5.325 9.995 ( 8.057 4.652 -1.258) 9.388 10.182 ( 5.225 3.016 1.703) 6.268 10.462 ( -1.677 -0.968 -4.554) 4.949 12.519 ( 14.918 8.613 -6.165) 18.296 17.560 ( 1.985 1.146 1.414) 2.693 17.630 ( -0.446 -0.258 -1.954) 2.021 17.820 ( -4.206 -2.429 4.775) 6.811 18.446 ( -9.363 -5.405 -3.521) 11.370 20.635 ( -1.240 -0.716 1.300) 1.934 21.486 ( 1.954 1.128 0.251) 2.270 29.080 ( 0.412 0.238 -1.905) 1.963 29.680 ( 9.302 5.370 -0.771) 10.768 35.718 ( 2.615 1.510 -2.537) 3.944 36.004 ( 1.637 0.945 3.579) 4.048 36.174 ( -3.247 -1.874 6.605) 7.595 41.198 ( 1.054 0.609 -6.029) 6.151 ======================= Grid point 146 (46/146) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.810 ( -18.565 -10.719 14.521) 25.892 1.852 ( -31.838 -18.382 2.877) 36.876 2.560 ( -13.043 -7.530 -2.238) 15.226 2.868 ( -38.760 -22.378 -5.571) 45.101 3.301 ( -22.783 -13.154 -0.573) 26.314 3.722 ( -18.777 -10.841 2.366) 21.811 3.931 ( 1.524 0.880 7.893) 8.086 4.221 ( 1.982 1.144 2.096) 3.103 4.639 ( 0.160 0.093 -4.420) 4.424 5.019 ( -9.501 -5.485 3.224) 11.435 5.163 ( -1.835 -1.059 0.989) 2.338 5.189 ( -3.534 -2.040 -1.541) 4.362 6.521 ( -12.899 -7.447 0.042) 14.894 6.871 ( -2.223 -1.284 -2.561) 3.626 7.150 ( -13.307 -7.683 0.761) 15.385 9.347 ( 2.836 1.637 -1.035) 3.434 9.431 ( 24.732 14.279 7.079) 29.422 10.133 ( 4.042 2.334 2.694) 5.389 10.293 ( 3.683 2.127 1.722) 4.589 10.418 ( -0.264 -0.153 -2.268) 2.288 12.804 ( 13.594 7.848 -13.423) 20.653 17.601 ( -0.988 -0.570 0.823) 1.406 17.628 ( 2.890 1.668 -1.389) 3.614 17.751 ( -3.336 -1.926 4.592) 5.994 18.201 ( -10.145 -5.857 -5.656) 13.009 20.626 ( -0.546 -0.315 5.089) 5.128 21.530 ( 1.789 1.033 -0.119) 2.070 29.085 ( 0.763 0.440 -0.700) 1.125 29.879 ( 8.354 4.823 -2.197) 9.893 35.773 ( 3.186 1.839 -2.689) 4.557 36.045 ( 0.323 0.187 3.484) 3.504 36.122 ( -3.876 -2.238 5.107) 6.791 41.123 ( -2.676 -1.545 -27.099) 27.275 ======================= Grid point 149 (47/146) ======================= q-point: ( 0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 10.319 33.182) 34.749 1.138 ( 0.000 42.410 9.471) 43.455 1.746 ( 0.000 65.068 12.163) 66.196 2.368 ( 0.000 8.109 3.552) 8.853 2.580 ( 0.000 30.325 0.981) 30.341 3.684 ( -0.000 -3.299 0.286) 3.311 4.285 ( 0.000 -2.049 1.010) 2.284 4.497 ( 0.000 -27.314 16.829) 32.083 4.577 ( -0.000 -0.916 -2.285) 2.462 4.824 ( 0.000 9.457 -0.084) 9.457 5.172 ( -0.000 -2.078 0.272) 2.096 5.180 ( 0.000 -0.423 1.465) 1.525 6.284 ( 0.000 7.997 -0.691) 8.027 6.793 ( -0.000 0.197 -4.468) 4.473 6.873 ( 0.000 11.021 -1.858) 11.177 9.362 ( -0.000 -1.554 -1.975) 2.513 9.500 ( -0.000 1.896 -15.705) 15.819 10.404 ( 0.000 -0.696 4.285) 4.341 10.409 ( 0.000 -1.970 3.385) 3.916 10.526 ( 0.000 9.028 8.160) 12.169 12.358 ( -0.000 7.489 -27.303) 28.312 17.515 ( -0.000 0.761 -4.073) 4.143 17.697 ( -0.000 16.300 -10.206) 19.232 17.744 ( 0.000 -2.555 3.646) 4.452 17.798 ( 0.000 0.913 3.918) 4.023 21.091 ( 0.000 -21.839 15.998) 27.072 21.561 ( -0.000 -2.008 0.269) 2.026 29.235 ( 0.000 -10.711 7.370) 13.002 29.956 ( -0.000 -7.856 -4.437) 9.022 35.781 ( -0.000 -2.681 -2.855) 3.916 36.099 ( 0.000 6.678 3.007) 7.324 36.102 ( 0.000 0.898 2.663) 2.810 38.278 ( -0.000 131.817 -99.902) 165.397 ======================= Grid point 150 (48/146) ======================= q-point: ( 0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 2.164 8.921 31.724) 33.025 1.826 ( 20.821 35.920 8.498) 42.379 2.525 ( 14.901 20.160 6.446) 25.884 2.806 ( 31.743 37.657 1.239) 49.266 3.024 ( 13.664 28.780 0.708) 31.867 3.632 ( -3.616 1.638 0.296) 3.981 4.182 ( -7.255 -10.269 4.714) 13.428 4.339 ( -4.336 -0.523 7.450) 8.635 4.626 ( 8.399 -0.680 -2.335) 8.744 4.953 ( -0.206 14.165 1.676) 14.265 5.133 ( -0.037 -2.588 0.651) 2.668 5.221 ( 2.295 1.655 0.689) 2.912 6.431 ( 5.921 10.731 -0.808) 12.282 6.813 ( 4.846 0.785 -3.822) 6.222 7.028 ( 4.910 13.637 -2.077) 14.642 9.194 ( -11.636 -9.360 -3.056) 15.243 9.439 ( -2.358 3.942 -9.050) 10.149 10.272 ( -9.660 -2.936 3.761) 10.774 10.389 ( -3.502 -0.907 4.617) 5.865 10.622 ( 0.383 -9.847 11.393) 15.064 12.405 ( 13.983 -5.937 -24.830) 29.108 17.503 ( -0.022 1.658 -4.208) 4.523 17.619 ( -5.100 2.987 -0.837) 5.969 17.815 ( -1.892 1.808 3.440) 4.322 18.002 ( 13.857 9.017 -4.842) 17.226 20.923 ( -6.952 -9.306 12.330) 16.940 21.527 ( -1.361 -1.980 -0.491) 2.453 29.170 ( -0.722 -6.200 4.449) 7.665 29.804 ( -4.235 -8.173 -6.676) 11.370 35.778 ( 3.837 -3.417 -2.295) 5.627 36.004 ( -8.378 1.488 2.361) 8.831 36.205 ( -2.304 10.677 3.874) 11.589 39.298 ( 42.647 58.398 -75.419) 104.485 ======================= Grid point 151 (49/146) ======================= q-point: ( 0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 3.923 7.674 27.564) 28.880 2.480 ( 12.977 26.164 8.845) 30.516 2.988 ( 14.226 20.853 3.120) 25.436 3.323 ( 4.541 1.965 -1.171) 5.084 3.582 ( 2.303 12.011 0.006) 12.230 3.830 ( 30.567 15.930 -2.656) 34.571 4.081 ( 0.184 2.857 2.433) 3.757 4.301 ( -7.383 8.666 4.529) 12.252 4.861 ( 13.872 5.248 2.838) 15.100 5.058 ( 1.179 -0.842 0.168) 1.458 5.177 ( 8.970 4.532 0.333) 10.055 5.329 ( 2.688 11.525 2.907) 12.186 6.625 ( 8.967 2.263 -1.509) 9.371 6.996 ( 10.001 16.199 -3.105) 19.289 7.282 ( 10.334 12.809 -2.041) 16.584 8.782 ( -20.252 -18.064 2.503) 27.252 9.366 ( -6.505 3.765 -6.172) 9.726 10.084 ( -9.358 -5.426 3.042) 11.237 10.316 ( -6.350 -0.648 3.205) 7.142 10.537 ( 0.088 -12.440 3.993) 13.066 12.377 ( 5.153 -12.551 -13.603) 19.212 17.499 ( -0.800 3.051 -3.835) 4.965 17.603 ( 0.856 1.323 -0.313) 1.606 17.808 ( -3.221 3.233 1.990) 4.978 18.300 ( 13.722 7.010 -3.106) 15.718 20.817 ( -4.555 -3.503 8.146) 9.969 21.476 ( -1.850 -1.691 -1.027) 2.709 29.131 ( 0.154 -4.488 2.137) 4.973 29.604 ( -5.417 -7.349 -6.987) 11.496 35.802 ( 3.270 -2.508 -1.797) 4.496 35.910 ( -5.770 2.312 1.794) 6.469 36.265 ( -5.941 10.810 5.330) 13.437 40.006 ( 33.008 22.336 -48.410) 62.705 ======================= Grid point 152 (50/146) ======================= q-point: ( 0.45 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.933 ( 2.517 5.897 23.116) 23.989 2.906 ( 7.629 17.160 7.849) 20.354 3.256 ( 0.876 0.741 0.241) 1.172 3.390 ( 0.634 2.583 -0.774) 2.770 3.643 ( -1.103 19.651 -0.197) 19.683 4.026 ( -13.631 12.995 -5.192) 19.535 4.377 ( 7.449 7.448 -5.440) 11.855 4.504 ( 23.124 6.248 10.704) 26.236 4.966 ( -2.080 -5.631 1.385) 6.161 5.111 ( 7.389 0.362 -0.775) 7.438 5.469 ( 6.969 12.243 4.462) 14.777 5.641 ( 16.322 12.800 2.059) 20.844 6.847 ( 20.077 -1.966 -1.133) 20.204 7.378 ( 11.664 22.331 -3.378) 25.419 7.601 ( 13.341 11.270 -1.413) 17.521 8.195 ( -27.029 -20.079 6.487) 34.290 9.226 ( -7.918 -0.865 -4.868) 9.335 9.881 ( -9.271 -4.957 0.382) 10.520 10.197 ( -8.752 0.487 2.014) 8.994 10.458 ( 4.025 -11.369 -1.716) 12.182 12.223 ( -1.621 -13.094 -4.618) 13.979 17.498 ( -0.888 3.306 -3.131) 4.639 17.650 ( 2.640 -0.176 1.771) 3.183 17.799 ( -2.554 4.830 -0.474) 5.484 18.562 ( 11.563 3.789 -1.757) 12.294 20.768 ( -2.631 -1.550 5.163) 5.998 21.427 ( -1.457 -0.989 -0.965) 2.007 29.105 ( 0.776 -3.845 0.446) 3.948 29.420 ( -4.415 -5.662 -4.969) 8.732 35.811 ( -0.114 0.507 -2.081) 2.144 35.877 ( -3.285 4.705 2.101) 6.111 36.273 ( -6.763 7.402 5.849) 11.608 40.431 ( 24.975 6.197 -29.663) 39.269 ======================= Grid point 153 (51/146) ======================= q-point: ( 0.55 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.088 ( -2.901 2.929 18.640) 19.090 3.148 ( 4.991 2.242 3.582) 6.540 3.276 ( -1.432 1.881 2.627) 3.534 3.331 ( -0.765 -1.674 -1.085) 2.136 3.855 ( -7.835 26.466 0.273) 27.603 3.902 ( -13.613 21.600 -5.736) 26.168 4.460 ( 1.558 2.471 -7.226) 7.794 4.848 ( -0.497 -6.155 -1.459) 6.345 4.898 ( 4.717 2.640 11.016) 12.271 5.266 ( 11.215 0.186 -1.086) 11.269 5.692 ( 2.052 9.760 5.551) 11.414 6.007 ( 16.323 7.480 1.098) 17.989 7.110 ( 3.818 -15.032 3.934) 16.000 7.644 ( -3.997 -4.405 2.543) 6.469 7.770 ( 6.925 13.874 -0.886) 15.531 7.929 ( 9.495 9.313 -3.010) 13.637 9.052 ( -4.183 -6.083 -4.037) 8.414 9.682 ( -10.073 0.167 -1.768) 10.228 10.063 ( -8.727 1.780 2.194) 9.173 10.427 ( 6.846 -11.305 -4.378) 13.923 12.054 ( -2.604 -9.659 0.321) 10.009 17.501 ( -0.478 2.740 -2.618) 3.820 17.684 ( -0.328 -0.246 3.761) 3.783 17.826 ( 0.830 4.506 -1.329) 4.770 18.736 ( 7.095 0.160 -1.757) 7.311 20.740 ( -1.840 -0.995 2.967) 3.630 21.401 ( -0.489 -0.200 -0.335) 0.625 29.082 ( 0.936 -3.483 -1.229) 3.810 29.306 ( -1.259 -3.482 -1.668) 4.061 35.791 ( -2.186 2.122 -2.637) 4.029 35.901 ( -4.094 9.823 2.763) 10.995 36.254 ( -4.396 2.946 5.629) 7.725 40.704 ( 19.547 -2.445 -17.588) 26.408 ======================= Grid point 154 (52/146) ======================= q-point: (-0.36 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( -10.980 -1.241 13.944) 17.792 3.206 ( -0.281 -2.812 -1.339) 3.127 3.226 ( -0.491 -2.293 3.718) 4.396 3.334 ( -1.884 1.472 -0.168) 2.397 3.849 ( -12.825 18.166 -3.311) 22.482 3.986 ( -10.499 30.080 1.194) 31.882 4.425 ( -3.054 1.950 -8.496) 9.236 4.755 ( -1.222 -3.135 -4.404) 5.542 4.966 ( -2.772 -0.225 7.392) 7.898 5.407 ( 3.102 -0.473 2.147) 3.802 5.758 ( -3.605 2.493 3.316) 5.496 6.349 ( 5.643 -5.087 4.023) 8.597 6.798 ( 2.731 -15.019 5.711) 16.299 7.698 ( -9.965 15.227 2.299) 18.342 7.942 ( 2.271 -3.899 -1.030) 4.629 8.091 ( 7.679 -4.610 -4.387) 9.973 8.994 ( 5.426 -1.349 -2.208) 6.011 9.560 ( -5.307 7.245 -3.529) 9.649 9.992 ( -3.606 4.276 2.464) 6.112 10.414 ( 7.493 -11.413 -5.292) 14.643 11.976 ( 1.952 -5.119 1.711) 5.739 17.508 ( -0.025 1.976 -2.183) 2.945 17.681 ( -2.040 0.919 2.847) 3.622 17.885 ( 1.520 2.474 1.186) 3.137 18.781 ( 1.192 -3.044 -2.562) 4.153 20.712 ( -1.665 -0.888 1.571) 2.455 21.403 ( 0.528 0.330 0.281) 0.683 29.059 ( 1.129 -2.742 -2.179) 3.680 29.294 ( 3.033 -1.529 0.473) 3.430 35.756 ( -3.226 3.495 -3.029) 5.639 35.946 ( -5.012 10.944 3.509) 12.538 36.253 ( -1.358 1.248 5.589) 5.885 40.883 ( 15.385 -6.293 -10.813) 19.830 ======================= Grid point 155 (53/146) ======================= q-point: (-0.27 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -17.736 -4.980 10.293) 21.103 3.058 ( -15.839 2.708 2.228) 16.222 3.224 ( 2.432 -1.476 -0.998) 3.015 3.375 ( 3.809 -1.445 0.312) 4.085 3.696 ( -15.139 7.619 -4.416) 17.513 4.152 ( -6.111 25.326 5.420) 26.611 4.290 ( -12.895 4.616 -7.188) 15.468 4.701 ( -0.999 2.420 -7.900) 8.323 4.923 ( -3.998 -2.243 5.639) 7.267 5.375 ( -4.112 -6.554 3.058) 8.320 5.669 ( -7.514 -4.675 4.731) 10.035 6.004 ( -18.715 -15.595 1.040) 24.383 7.079 ( 12.144 -11.050 2.760) 16.649 7.632 ( 5.688 0.430 3.105) 6.494 7.799 ( -14.269 -1.853 -0.803) 14.412 8.006 ( -9.558 -1.435 0.164) 9.666 9.159 ( 6.462 10.753 0.079) 12.546 9.633 ( 7.875 5.860 -4.562) 10.824 10.044 ( 1.787 5.435 1.454) 5.903 10.400 ( 6.273 -9.725 -4.934) 12.580 12.045 ( 9.684 -2.237 0.165) 9.940 17.520 ( 0.648 1.590 -1.765) 2.462 17.668 ( -2.207 1.192 1.942) 3.172 17.922 ( -0.726 0.857 2.942) 3.149 18.697 ( -4.236 -4.869 -3.256) 7.228 20.683 ( -1.546 -0.831 1.223) 2.139 21.426 ( 1.343 0.548 0.410) 1.508 29.047 ( 1.472 -1.840 -2.122) 3.171 29.379 ( 7.172 0.273 0.297) 7.183 35.726 ( -2.860 4.584 -3.070) 6.214 35.976 ( -3.078 5.169 4.141) 7.304 36.284 ( -1.665 3.346 5.930) 7.010 41.002 ( 11.563 -6.061 -8.759) 15.721 ======================= Grid point 156 (54/146) ======================= q-point: (-0.18 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -20.751 -6.872 10.287) 24.159 2.787 ( -22.352 5.803 3.813) 23.406 3.201 ( -16.699 -1.248 -3.111) 17.032 3.288 ( 1.768 -1.717 -2.146) 3.269 3.637 ( 5.664 0.358 0.670) 5.715 3.969 ( -24.718 3.394 -5.304) 25.507 4.285 ( -6.591 15.184 5.358) 17.399 4.677 ( -2.955 6.225 -8.696) 11.095 4.829 ( -10.688 -4.018 8.416) 14.185 5.185 ( -5.203 -15.443 2.059) 16.426 5.483 ( -13.413 -4.365 4.627) 14.845 5.523 ( -16.888 -12.883 -2.671) 21.408 6.870 ( -6.929 -16.692 -0.661) 18.085 7.429 ( -27.090 3.511 -1.468) 27.356 7.642 ( -12.266 -5.756 0.145) 13.550 8.245 ( 33.446 1.632 8.234) 34.483 9.378 ( 1.134 18.748 1.205) 18.821 9.842 ( 12.059 3.113 -2.601) 12.723 10.136 ( 4.316 0.710 -0.812) 4.448 10.390 ( 3.642 -4.768 -2.871) 6.651 12.250 ( 16.149 -0.378 -3.709) 16.574 17.547 ( 1.675 1.655 -1.568) 2.829 17.649 ( -2.122 0.783 1.348) 2.633 17.900 ( -3.792 -0.713 3.144) 4.977 18.525 ( -7.791 -4.552 -3.437) 9.656 20.659 ( -1.236 -0.770 2.044) 2.509 21.461 ( 1.921 0.538 0.097) 1.997 29.049 ( 1.472 -0.862 -1.661) 2.380 29.539 ( 10.195 1.758 -1.227) 10.418 35.723 ( -0.938 4.767 -2.964) 5.691 35.985 ( -0.452 -1.809 4.710) 5.066 36.305 ( -4.138 4.027 5.652) 8.080 41.064 ( 6.992 -3.181 -12.453) 14.632 ======================= Grid point 157 (55/146) ======================= q-point: (-0.09 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -19.970 -6.563 16.156) 26.512 2.392 ( -33.518 1.824 4.191) 33.828 2.797 ( -20.801 -2.089 -1.155) 20.937 3.312 ( -5.517 0.557 -1.258) 5.686 3.491 ( -28.593 5.314 -3.328) 29.272 3.776 ( 7.612 -1.392 0.255) 7.742 4.190 ( -29.303 -16.295 3.474) 33.708 4.326 ( -14.244 -1.355 7.889) 16.339 4.703 ( -5.401 8.302 -3.543) 10.518 5.062 ( 1.131 -4.169 0.799) 4.393 5.162 ( -7.722 -7.678 -0.566) 10.904 5.312 ( -9.010 -1.622 2.271) 9.432 6.651 ( -7.037 -5.896 -0.701) 9.207 7.024 ( -19.327 2.630 -2.223) 19.631 7.343 ( -15.322 -4.475 0.004) 15.962 8.850 ( 32.269 -6.013 4.548) 33.138 9.562 ( 0.338 13.961 -0.988) 14.000 10.055 ( 9.349 1.818 3.462) 10.133 10.198 ( 5.347 -1.849 -1.111) 5.766 10.411 ( 2.040 0.629 0.013) 2.135 12.526 ( 17.345 3.570 -9.544) 20.117 17.587 ( 1.716 1.688 -2.958) 3.814 17.626 ( -1.140 -0.587 1.630) 2.074 17.822 ( -4.750 -2.172 2.895) 5.972 18.317 ( -10.443 -1.718 -4.146) 11.366 20.653 ( -0.218 -0.756 4.820) 4.884 21.500 ( 2.183 0.335 -0.322) 2.231 29.066 ( 1.500 0.449 -0.439) 1.626 29.731 ( 10.791 2.053 -3.124) 11.420 35.757 ( 1.092 4.816 -2.853) 5.704 35.974 ( 1.282 -6.676 4.605) 8.211 36.271 ( -6.051 1.401 4.034) 7.406 41.007 ( -1.785 -0.149 -28.247) 28.304 ======================= Grid point 161 (56/146) ======================= q-point: ( 0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.630 ( 0.000 10.773 28.621) 30.581 2.013 ( 0.000 36.558 6.342) 37.104 2.603 ( 0.000 10.279 4.885) 11.381 2.889 ( 0.000 39.750 8.096) 40.566 3.239 ( 0.000 21.145 -3.526) 21.437 3.737 ( 0.000 11.095 -0.955) 11.136 4.237 ( -0.000 -1.961 -2.644) 3.292 4.363 ( 0.000 7.293 12.245) 14.253 4.558 ( 0.000 -0.088 1.016) 1.019 5.104 ( -0.000 -2.693 -0.274) 2.707 5.151 ( 0.000 18.247 1.194) 18.286 5.203 ( 0.000 1.764 1.259) 2.167 6.510 ( 0.000 15.380 -0.642) 15.394 6.742 ( -0.000 1.034 -4.992) 5.098 7.132 ( 0.000 16.189 -1.833) 16.292 9.293 ( -0.000 -3.409 -1.957) 3.930 9.361 ( -0.000 -2.160 -8.046) 8.331 10.378 ( 0.000 -9.077 5.059) 10.391 10.384 ( 0.000 -4.162 3.362) 5.350 10.535 ( 0.000 -19.811 13.405) 23.920 12.108 ( -0.000 1.914 -24.777) 24.851 17.482 ( -0.000 0.086 -3.786) 3.787 17.732 ( 0.000 -2.259 3.484) 4.152 17.846 ( 0.000 4.466 -0.882) 4.552 17.960 ( -0.000 15.380 -4.335) 15.980 20.944 ( 0.000 -9.056 10.068) 13.541 21.515 ( -0.000 -2.420 -0.499) 2.471 29.127 ( 0.000 -6.693 3.234) 7.434 29.716 ( -0.000 -9.497 -6.663) 11.601 35.701 ( -0.000 -2.794 -1.750) 3.297 36.122 ( 0.000 -1.084 1.249) 1.654 36.345 ( 0.000 11.004 8.618) 13.977 39.188 ( -0.000 60.388 -66.661) 89.947 ======================= Grid point 162 (57/146) ======================= q-point: ( 0.36 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( -0.163 10.389 24.889) 26.971 2.563 ( 16.185 29.581 6.397) 34.321 2.911 ( 17.281 13.159 6.805) 22.762 3.288 ( 2.357 2.756 -1.174) 3.812 3.481 ( 17.637 26.364 3.969) 31.967 3.748 ( -4.048 -0.871 -3.155) 5.206 4.175 ( -1.831 6.986 -3.658) 8.096 4.549 ( -3.990 5.609 2.148) 7.211 4.743 ( 10.670 24.031 7.486) 27.339 5.076 ( 0.884 -1.615 -0.129) 1.846 5.143 ( -5.592 4.559 -0.629) 7.243 5.429 ( 4.681 16.239 4.614) 17.518 6.599 ( -2.591 6.333 -2.424) 7.260 6.924 ( 14.429 16.602 -3.455) 22.266 7.311 ( 2.947 16.236 -1.889) 16.609 8.988 ( -19.708 -12.402 3.718) 23.580 9.394 ( 1.686 0.714 -8.183) 8.385 10.220 ( -4.675 -9.867 1.763) 11.060 10.267 ( -1.568 -24.114 9.107) 25.824 10.446 ( 0.032 -6.274 1.723) 6.507 12.094 ( 5.823 -1.189 -15.000) 16.135 17.476 ( 1.366 0.084 -3.358) 3.627 17.678 ( -3.967 2.144 1.337) 4.704 17.895 ( -0.727 3.344 1.352) 3.680 18.164 ( 8.362 11.784 -4.004) 14.994 20.885 ( -3.131 -5.275 7.573) 9.746 21.478 ( -1.084 -2.055 -0.871) 2.481 29.082 ( 0.419 -5.679 1.536) 5.898 29.565 ( -3.069 -7.939 -6.243) 10.556 35.700 ( 3.514 -2.660 -0.824) 4.484 36.057 ( -5.356 1.626 0.352) 5.609 36.485 ( -2.410 9.490 9.230) 13.456 39.563 ( 18.731 35.492 -49.702) 63.881 ======================= Grid point 163 (58/146) ======================= q-point: ( 0.45 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 0.857 8.998 21.268) 23.109 3.025 ( 4.329 17.184 5.725) 18.623 3.280 ( 1.204 3.629 2.357) 4.492 3.393 ( 7.140 7.848 0.628) 10.629 3.687 ( 9.508 0.556 3.480) 10.140 4.130 ( 26.549 17.261 1.508) 31.703 4.273 ( 3.486 11.123 -6.224) 13.214 4.503 ( -8.880 10.327 -3.589) 14.085 4.986 ( -5.474 -1.088 -1.812) 5.868 5.128 ( -1.364 13.222 5.277) 14.302 5.295 ( 19.301 9.193 1.906) 21.464 5.692 ( 3.381 16.841 7.637) 18.799 6.618 ( 3.581 2.296 -2.848) 5.119 7.390 ( 14.855 23.375 -3.286) 27.890 7.519 ( 5.898 11.901 -1.668) 13.387 8.468 ( -24.113 -19.851 8.953) 32.491 9.305 ( -5.984 -1.902 -9.669) 11.529 10.018 ( -10.392 -6.340 2.922) 12.519 10.116 ( 8.364 -21.938 0.168) 23.479 10.378 ( -3.679 -2.664 0.739) 4.602 12.063 ( 1.634 -7.088 -5.687) 9.234 17.488 ( 1.533 0.116 -3.075) 3.438 17.677 ( -0.855 4.143 1.821) 4.606 17.902 ( -3.315 4.487 0.496) 5.600 18.398 ( 10.166 5.968 -2.744) 12.103 20.825 ( -2.998 -2.773 5.236) 6.640 21.435 ( -1.268 -1.184 -0.952) 1.979 29.045 ( 0.897 -4.911 0.245) 4.998 29.406 ( -3.819 -5.696 -4.541) 8.225 35.751 ( 4.622 -1.392 0.140) 4.829 36.016 ( -3.757 6.458 -0.478) 7.487 36.529 ( -7.312 7.231 8.246) 13.181 39.939 ( 20.928 14.041 -32.958) 41.489 ======================= Grid point 164 (59/146) ======================= q-point: ( 0.55 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.272 ( -1.673 6.217 17.956) 19.076 3.132 ( 0.125 1.449 0.603) 1.574 3.324 ( -5.012 -3.724 -1.047) 6.331 3.401 ( -0.438 8.695 4.578) 9.837 4.096 ( 12.162 16.270 5.261) 20.983 4.374 ( -6.605 19.024 -6.905) 21.289 4.442 ( -5.895 13.041 -5.638) 15.382 4.706 ( 21.078 4.760 1.804) 21.684 4.860 ( 0.306 -2.633 -1.822) 3.217 5.221 ( -5.507 12.596 4.243) 14.387 5.696 ( 13.168 5.717 0.146) 14.356 5.953 ( 3.640 14.556 8.504) 17.246 6.808 ( 18.039 -0.646 -0.488) 18.057 7.534 ( -6.131 -10.023 1.207) 11.811 7.825 ( 10.976 10.895 -3.442) 15.844 8.050 ( -10.677 3.469 5.509) 12.505 9.077 ( -8.680 -6.455 -8.213) 13.582 9.819 ( -7.256 -3.846 -0.479) 8.227 10.080 ( 8.391 -14.581 -1.047) 16.856 10.277 ( -6.411 -0.896 0.404) 6.486 11.972 ( -0.507 -8.634 -0.497) 8.663 17.494 ( 0.952 0.019 -2.768) 2.928 17.736 ( 0.399 4.433 4.017) 5.996 17.884 ( -3.385 4.550 -1.141) 5.785 18.585 ( 8.807 1.009 -2.256) 9.147 20.780 ( -2.341 -1.632 3.203) 4.289 21.407 ( -0.699 -0.313 -0.515) 0.923 29.016 ( 1.168 -4.276 -0.758) 4.497 29.287 ( -2.329 -3.875 -2.002) 4.944 35.808 ( 1.795 0.416 -0.235) 1.857 36.062 ( -0.932 11.480 0.116) 11.518 36.476 ( -10.258 5.531 6.620) 13.403 40.217 ( 20.258 -0.712 -20.096) 28.543 ======================= Grid point 165 (60/146) ======================= q-point: ( 0.64 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( -8.467 1.691 14.104) 16.537 3.148 ( 1.563 -0.111 -2.578) 3.017 3.216 ( -1.663 -3.782 1.547) 4.411 3.453 ( -3.587 4.042 4.041) 6.747 4.240 ( -12.712 8.760 -5.908) 16.530 4.463 ( -9.186 23.275 -1.262) 25.054 4.477 ( 2.390 19.029 -3.893) 19.569 4.731 ( -0.419 -2.558 -1.568) 3.029 5.153 ( -1.485 10.270 10.485) 14.751 5.275 ( 7.545 5.660 -3.232) 9.970 5.837 ( 0.217 2.742 -0.969) 2.917 6.185 ( 7.204 4.079 7.865) 11.419 6.785 ( -12.873 -18.504 6.413) 23.436 7.615 ( 28.324 -0.119 -1.374) 28.358 7.871 ( -4.097 -13.362 -4.482) 14.677 8.101 ( -5.360 17.499 2.520) 18.475 8.902 ( 0.584 -1.705 -5.187) 5.491 9.690 ( -4.084 -1.102 -3.510) 5.497 10.104 ( 7.251 -6.512 -0.650) 9.768 10.153 ( -6.199 -1.841 0.051) 6.467 11.894 ( 0.759 -7.234 1.473) 7.421 17.495 ( 0.824 -0.132 -2.255) 2.404 17.788 ( -3.375 4.647 4.926) 7.567 17.886 ( 0.797 2.759 -1.317) 3.159 18.685 ( 4.840 -2.345 -2.402) 5.890 20.743 ( -1.962 -1.155 1.749) 2.871 21.400 ( 0.123 0.160 0.027) 0.203 28.994 ( 1.381 -3.293 -1.413) 3.841 29.236 ( 0.912 -2.711 -0.004) 2.860 35.814 ( -1.404 1.912 -1.551) 2.834 36.192 ( -1.468 15.256 1.609) 15.411 36.372 ( -9.462 2.799 5.392) 11.244 40.427 ( 19.692 -8.196 -12.114) 24.530 ======================= Grid point 166 (61/146) ======================= q-point: (-0.27 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -16.036 -2.999 9.878) 19.072 3.152 ( 2.458 -1.162 -2.918) 3.989 3.216 ( 0.800 -2.271 4.681) 5.264 3.429 ( -5.427 5.811 2.089) 8.220 3.973 ( -17.743 -0.023 -5.776) 18.660 4.521 ( -7.366 18.920 -2.383) 20.442 4.680 ( -5.909 25.305 -2.318) 26.089 4.700 ( -0.765 0.917 -2.419) 2.697 5.107 ( -15.095 11.966 6.271) 20.258 5.384 ( -1.735 -4.599 0.177) 4.919 5.771 ( -7.235 -3.374 1.649) 8.152 6.104 ( -10.422 -18.956 4.600) 22.116 6.770 ( 16.378 3.521 6.000) 17.794 7.483 ( -8.052 -27.277 -3.302) 28.632 8.009 ( 10.169 -0.227 -2.376) 10.446 8.120 ( -11.292 12.322 2.748) 16.938 9.069 ( 15.296 11.204 -1.203) 18.998 9.611 ( -1.100 -0.390 -5.955) 6.068 10.046 ( -0.854 -6.588 -0.707) 6.680 10.190 ( 5.631 0.944 0.122) 5.711 11.884 ( 4.819 -5.320 1.340) 7.302 17.501 ( 1.126 0.138 -1.563) 1.931 17.770 ( -4.907 3.662 2.051) 6.458 17.934 ( 1.601 0.775 1.503) 2.329 18.680 ( -0.446 -3.363 -2.554) 4.246 20.709 ( -1.671 -0.915 1.211) 2.258 21.412 ( 0.862 0.223 0.189) 0.910 28.988 ( 1.835 -1.915 -1.459) 3.027 29.265 ( 4.896 -1.648 0.360) 5.178 35.796 ( -2.060 3.102 -2.374) 4.416 36.199 ( -12.027 6.359 4.334) 14.278 36.367 ( 0.420 6.373 3.121) 7.109 40.616 ( 18.151 -7.663 -9.091) 21.698 ======================= Grid point 167 (62/146) ======================= q-point: (-0.18 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( -19.817 -5.306 8.711) 22.287 3.147 ( -5.470 -2.101 0.024) 5.859 3.209 ( 0.238 1.137 3.710) 3.888 3.452 ( -3.657 9.977 2.171) 10.846 3.613 ( -15.273 -6.542 -2.966) 16.878 4.483 ( -20.229 17.026 -3.107) 26.622 4.629 ( -10.033 7.514 -0.277) 12.538 4.766 ( -2.874 7.774 -5.836) 10.137 5.019 ( -11.168 11.102 6.150) 16.906 5.149 ( -7.894 -16.586 1.333) 18.417 5.612 ( -9.300 -3.583 2.106) 10.186 5.722 ( -17.404 -13.616 2.546) 22.243 6.841 ( -6.910 -10.314 -0.483) 12.424 7.475 ( 24.761 -6.662 2.642) 25.778 7.892 ( -18.461 2.675 -1.760) 18.736 8.028 ( -6.741 0.227 2.189) 7.092 9.515 ( 8.608 19.562 3.693) 21.688 9.619 ( 12.312 -1.807 -8.190) 14.897 9.992 ( 4.386 -8.567 -1.279) 9.709 10.292 ( 4.206 1.411 0.443) 4.458 11.981 ( 11.194 -2.580 -0.328) 11.492 17.523 ( 1.614 1.021 -0.873) 2.100 17.722 ( -4.197 0.878 0.534) 4.320 17.948 ( -1.166 -0.866 1.509) 2.094 18.591 ( -5.078 -1.491 -2.133) 5.706 20.682 ( -1.244 -0.782 1.693) 2.242 21.434 ( 1.491 0.057 -0.085) 1.495 29.004 ( 2.070 -0.320 -0.999) 2.321 29.373 ( 8.739 -0.337 -0.783) 8.781 35.785 ( -1.862 4.239 -2.746) 5.383 36.065 ( -8.134 -1.788 4.761) 9.593 36.420 ( -2.347 3.002 2.713) 4.677 40.794 ( 13.462 -1.611 -11.288) 17.642 ======================= Grid point 168 (63/146) ======================= q-point: (-0.09 0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -19.276 -4.441 12.957) 23.647 2.887 ( -21.620 -5.722 1.547) 22.417 3.213 ( -19.469 5.139 3.580) 20.452 3.282 ( 0.077 3.012 2.120) 3.684 3.620 ( 8.280 1.353 1.123) 8.464 4.127 ( -30.942 6.590 -0.587) 31.642 4.434 ( -13.920 -2.700 -3.203) 14.536 4.624 ( -16.598 -7.855 -3.377) 18.671 4.912 ( -8.768 0.438 3.347) 9.395 5.017 ( 0.324 -1.603 3.487) 3.851 5.288 ( -14.797 3.627 -2.169) 15.389 5.481 ( -11.147 -1.751 4.990) 12.338 6.689 ( -3.791 0.396 -1.358) 4.047 7.476 ( -28.312 0.642 -1.679) 28.369 7.557 ( -11.231 -0.404 -0.608) 11.254 8.254 ( 31.150 -5.210 3.909) 31.824 9.580 ( 1.988 -4.854 -6.792) 8.581 9.907 ( 9.276 -1.392 3.691) 10.080 10.098 ( 9.629 9.238 0.605) 13.358 10.360 ( 3.644 -0.658 0.345) 3.718 12.220 ( 17.257 2.939 -3.215) 17.799 17.566 ( 1.871 2.270 -0.734) 3.032 17.649 ( -3.105 -2.745 -0.730) 4.208 17.888 ( -4.263 -2.588 0.422) 5.004 18.471 ( -8.316 2.729 -1.501) 8.880 20.672 ( -0.429 -0.823 3.352) 3.478 21.462 ( 2.007 -0.225 -0.539) 2.090 29.042 ( 2.092 1.370 -0.001) 2.500 29.536 ( 10.894 0.286 -2.788) 11.249 35.792 ( -0.761 5.037 -2.823) 5.825 35.947 ( -3.352 -6.784 4.396) 8.751 36.367 ( -4.622 -3.772 1.875) 6.254 40.888 ( 3.601 4.971 -20.625) 21.519 ======================= Grid point 173 (64/146) ======================= q-point: ( 0.36 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 0.000 11.287 21.736) 24.492 2.696 ( 0.000 26.761 4.628) 27.158 2.854 ( 0.000 9.028 6.153) 10.926 3.284 ( -0.000 -0.284 -1.736) 1.759 3.651 ( 0.000 21.179 5.310) 21.834 3.752 ( -0.000 -0.409 -1.822) 1.867 4.157 ( -0.000 0.086 -8.891) 8.891 4.565 ( 0.000 -4.930 7.363) 8.861 4.946 ( 0.000 8.663 1.706) 8.829 5.170 ( 0.000 28.098 2.984) 28.256 5.296 ( 0.000 7.153 0.257) 7.157 5.572 ( 0.000 20.276 3.939) 20.655 6.802 ( -0.000 12.785 -5.628) 13.969 6.858 ( 0.000 19.635 -0.498) 19.642 7.444 ( 0.000 16.650 -1.725) 16.739 9.186 ( -0.000 -5.453 -1.491) 5.653 9.259 ( 0.000 -5.291 1.945) 5.637 9.812 ( -0.000 -46.410 0.880) 46.419 10.314 ( 0.000 -5.926 2.432) 6.405 10.362 ( -0.000 -5.861 0.449) 5.878 12.037 ( -0.000 6.904 -8.873) 11.242 17.448 ( -0.000 0.001 -2.454) 2.454 17.726 ( 0.000 -1.471 2.475) 2.880 17.921 ( -0.000 4.868 -2.358) 5.409 18.226 ( 0.000 13.902 -1.610) 13.995 20.894 ( 0.000 -4.989 5.906) 7.731 21.463 ( -0.000 -1.853 -0.867) 2.046 29.030 ( -0.000 -4.842 0.551) 4.873 29.491 ( -0.000 -6.284 -4.845) 7.935 35.641 ( -0.000 -1.909 -0.507) 1.975 36.085 ( -0.000 -2.947 -0.388) 2.972 36.634 ( 0.000 6.541 9.433) 11.479 39.548 ( -0.000 35.996 -40.656) 54.301 ======================= Grid point 174 (65/146) ======================= q-point: ( 0.45 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( -1.698 10.273 17.808) 20.629 3.098 ( 10.114 16.130 4.364) 19.532 3.201 ( 21.649 11.064 5.362) 24.897 3.282 ( 4.512 1.530 0.807) 4.833 3.595 ( -4.098 -7.458 -3.619) 9.247 3.984 ( 8.628 14.507 4.182) 17.389 4.181 ( 7.078 2.988 -9.343) 12.096 4.603 ( 4.957 -2.097 4.966) 7.323 5.007 ( 4.476 0.725 0.703) 4.588 5.256 ( -11.175 11.094 -1.061) 15.783 5.459 ( -2.223 22.379 2.230) 22.599 5.855 ( 3.652 22.290 6.397) 23.475 6.760 ( -10.645 16.004 -2.850) 19.431 7.297 ( 17.600 21.261 -2.908) 27.753 7.604 ( 0.820 14.399 -1.491) 14.500 8.735 ( -25.299 -22.089 8.632) 34.677 9.279 ( -1.688 -5.148 -12.313) 13.452 9.579 ( 18.796 -32.664 2.878) 37.796 10.173 ( -8.171 -3.901 1.629) 9.200 10.343 ( 2.026 -6.278 0.006) 6.597 12.040 ( -2.891 2.949 -3.098) 5.162 17.449 ( 1.167 0.066 -1.815) 2.159 17.724 ( -0.034 0.872 1.506) 1.741 17.965 ( 0.430 3.999 -1.840) 4.423 18.362 ( 2.130 10.119 -0.889) 10.379 20.860 ( -1.731 -3.583 4.137) 5.740 21.437 ( -0.714 -1.088 -0.854) 1.557 28.992 ( 0.257 -3.748 0.025) 3.757 29.395 ( -2.647 -4.047 -3.316) 5.863 35.660 ( 3.915 -1.091 0.329) 4.078 36.067 ( 1.478 0.084 -1.258) 1.943 36.698 ( -2.609 2.021 7.133) 7.860 39.742 ( 6.071 24.566 -27.550) 37.408 ======================= Grid point 175 (66/146) ======================= q-point: ( 0.55 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.448 ( -1.378 7.242 14.283) 16.073 3.163 ( -1.971 0.979 -1.206) 2.509 3.371 ( -6.046 -4.026 -4.148) 8.365 3.518 ( 1.432 9.593 5.773) 11.287 3.842 ( 30.246 4.908 9.840) 32.183 4.263 ( 12.496 0.086 -7.557) 14.603 4.399 ( 16.337 8.668 -1.632) 18.566 4.708 ( 2.464 5.049 -1.174) 5.740 5.047 ( -11.551 13.219 -2.897) 17.792 5.325 ( 15.110 5.997 3.368) 16.602 5.576 ( -2.390 10.304 0.983) 10.624 6.150 ( 1.162 20.081 7.303) 21.399 6.754 ( -6.425 16.086 -1.680) 17.403 7.610 ( -7.911 -6.770 0.636) 10.431 7.738 ( 8.584 12.825 -3.135) 15.748 8.237 ( -9.797 -7.526 5.695) 13.604 9.061 ( -3.938 -12.111 -11.929) 17.449 9.632 ( 11.068 -17.893 2.576) 21.197 10.014 ( -6.942 -0.806 1.043) 7.066 10.311 ( 0.601 -4.809 0.045) 4.847 11.964 ( -5.141 -1.427 -0.267) 5.342 17.462 ( 1.138 -0.208 -1.402) 1.817 17.768 ( 1.910 2.735 1.562) 3.683 17.981 ( -2.193 3.474 -0.959) 4.219 18.483 ( 3.998 4.709 -1.107) 6.276 20.815 ( -2.044 -2.286 2.504) 3.959 21.413 ( -0.708 -0.298 -0.572) 0.958 28.964 ( 0.330 -2.988 -0.162) 3.011 29.295 ( -3.378 -2.505 -1.752) 4.556 35.741 ( 5.246 -0.540 0.964) 5.361 36.140 ( 3.555 7.268 -1.788) 8.286 36.669 ( -4.685 -0.668 5.057) 6.926 39.916 ( 7.174 10.203 -16.087) 20.356 ======================= Grid point 176 (67/146) ======================= q-point: ( 0.64 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.512 ( -4.897 1.758 10.579) 11.789 3.133 ( -1.188 0.604 -4.591) 4.780 3.231 ( -3.364 -2.896 0.241) 4.446 3.561 ( -3.476 1.835 4.134) 5.704 4.341 ( 5.545 2.839 -0.947) 6.301 4.398 ( 13.096 4.655 2.538) 14.129 4.684 ( -0.260 -2.080 -3.206) 3.831 4.818 ( 22.449 1.738 -0.263) 22.518 5.021 ( -11.868 29.919 -4.107) 32.448 5.559 ( -6.118 9.784 4.127) 12.255 5.748 ( 14.764 2.415 -1.934) 15.085 6.322 ( -5.716 7.155 7.728) 11.983 6.873 ( 0.273 12.303 0.701) 12.326 7.241 ( -2.649 -15.204 2.166) 15.584 7.776 ( -4.210 -12.777 -4.729) 14.259 8.324 ( 2.689 16.426 3.347) 16.978 8.845 ( -1.182 -8.407 -7.978) 11.650 9.587 ( 1.839 -13.100 -0.214) 13.230 9.991 ( 2.355 2.903 0.582) 3.783 10.256 ( -3.304 -2.570 0.296) 4.196 11.861 ( -3.490 -3.574 0.673) 5.040 17.469 ( 0.800 -0.273 -1.026) 1.329 17.845 ( 2.606 2.406 1.921) 4.034 17.953 ( -4.233 2.990 -0.441) 5.201 18.577 ( 4.482 0.609 -1.351) 4.721 20.772 ( -1.928 -1.459 1.237) 2.716 21.402 ( -0.242 0.093 -0.161) 0.305 28.944 ( 0.596 -2.188 -0.375) 2.299 29.221 ( -1.911 -1.771 -0.447) 2.643 35.810 ( 2.482 -0.307 0.354) 2.526 36.295 ( 3.390 11.616 -1.193) 12.159 36.590 ( -6.661 -0.349 3.869) 7.711 40.044 ( 10.521 -0.248 -8.394) 13.462 ======================= Grid point 177 (68/146) ======================= q-point: (-0.27 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( -11.408 -4.120 5.993) 13.529 3.094 ( 0.639 0.015 -5.384) 5.422 3.208 ( 0.080 -0.802 3.763) 3.848 3.530 ( -2.455 -0.242 2.532) 3.535 4.252 ( -13.439 2.354 -0.112) 13.644 4.622 ( 2.931 6.942 -2.604) 7.973 4.649 ( 5.662 -3.729 -2.308) 7.162 5.078 ( -10.452 27.117 -2.447) 29.165 5.249 ( 14.105 -2.055 2.234) 14.428 5.530 ( -8.117 6.703 1.692) 10.662 5.872 ( -2.385 4.705 -1.140) 5.397 6.074 ( -11.380 -21.406 5.743) 24.914 6.860 ( -10.682 20.742 6.105) 24.117 7.357 ( -12.820 -29.423 -4.254) 32.375 7.597 ( 33.042 0.212 -2.577) 33.143 8.437 ( -10.737 8.492 3.235) 14.066 8.887 ( 14.445 5.545 -4.505) 16.115 9.496 ( 2.329 -8.981 -1.881) 9.467 10.071 ( -2.416 3.724 -0.718) 4.496 10.171 ( -0.410 -1.463 1.259) 1.973 11.799 ( 0.307 -3.503 0.797) 3.605 17.478 ( 0.964 0.303 -0.488) 1.123 17.888 ( -3.359 0.167 -1.947) 3.886 17.917 ( 0.524 1.841 3.324) 3.836 18.631 ( 2.424 -0.337 -1.295) 2.769 20.733 ( -1.681 -1.000 0.655) 2.063 21.403 ( 0.303 0.065 0.026) 0.311 28.941 ( 1.270 -0.830 -0.542) 1.611 29.198 ( 1.234 -1.229 0.146) 1.748 35.828 ( -0.152 0.836 -0.644) 1.066 36.417 ( -1.715 3.116 1.173) 3.745 36.477 ( -7.594 3.784 1.852) 8.684 40.221 ( 15.720 -1.119 -5.027) 16.542 ======================= Grid point 178 (69/146) ======================= q-point: (-0.18 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( -15.822 -6.541 4.319) 17.658 3.102 ( 1.962 -0.190 -2.698) 3.341 3.230 ( 1.159 -1.088 3.372) 3.728 3.495 ( -1.523 -2.655 0.594) 3.118 4.009 ( -19.913 7.224 5.304) 21.837 4.685 ( 4.405 2.101 -5.439) 7.308 4.720 ( 0.338 3.394 -1.179) 3.609 5.053 ( -22.471 0.941 0.307) 22.493 5.122 ( -6.150 -5.153 -4.987) 9.447 5.362 ( -13.611 -4.523 2.764) 14.607 5.817 ( -8.671 -5.926 0.315) 10.507 5.856 ( -7.439 4.433 6.960) 11.110 6.911 ( -3.534 -18.047 -2.952) 18.626 7.057 ( 8.231 16.486 4.811) 19.044 7.992 ( 9.750 1.199 -2.534) 10.145 8.239 ( -14.175 -2.436 0.473) 14.390 9.232 ( 18.896 -3.944 -5.864) 20.174 9.547 ( 7.605 10.228 1.944) 12.893 9.964 ( -5.946 0.078 0.289) 5.953 10.235 ( 4.171 -1.049 0.351) 4.315 11.824 ( 5.288 -0.893 0.486) 5.385 17.507 ( 1.479 1.475 0.182) 2.097 17.794 ( -4.845 -2.413 -1.342) 5.577 17.949 ( 0.382 -0.748 1.316) 1.561 18.642 ( -1.209 1.966 -0.832) 2.453 20.703 ( -1.249 -0.725 0.921) 1.713 21.412 ( 0.815 -0.179 -0.150) 0.848 28.968 ( 2.032 0.996 -0.374) 2.293 29.244 ( 5.145 -0.386 -0.300) 5.168 35.828 ( -0.756 1.843 -0.916) 2.192 36.247 ( -12.469 -3.737 2.761) 13.307 36.467 ( -1.429 -1.737 0.081) 2.250 40.500 ( 16.426 5.743 -6.136) 18.451 ======================= Grid point 179 (70/146) ======================= q-point: (-0.09 0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( -16.021 -4.979 8.297) 18.716 3.075 ( -5.897 -2.598 -0.068) 6.444 3.244 ( -0.500 -0.638 2.376) 2.510 3.424 ( -0.079 -5.726 -0.877) 5.794 3.825 ( -17.035 11.419 9.895) 22.770 4.498 ( -17.273 -21.076 -2.041) 27.326 4.651 ( -17.271 -2.095 1.634) 17.474 4.717 ( -4.251 1.957 -9.485) 10.577 4.928 ( -2.715 -14.447 -0.505) 14.709 5.126 ( -8.930 8.344 0.860) 12.252 5.593 ( -11.618 -1.263 4.310) 12.455 5.782 ( -14.418 11.434 2.804) 18.614 6.825 ( -4.544 9.985 -0.844) 11.003 7.471 ( 21.349 3.967 2.018) 21.808 7.902 ( -17.805 -0.705 -1.037) 17.849 7.982 ( -7.863 -4.763 -0.624) 9.215 9.333 ( 10.289 -12.255 -7.598) 17.714 9.778 ( 5.020 -2.305 2.830) 6.206 10.065 ( 8.503 13.025 2.188) 15.708 10.280 ( 4.672 -1.083 -0.396) 4.812 11.985 ( 12.294 3.103 -0.172) 12.680 17.559 ( 1.863 2.787 0.600) 3.406 17.668 ( -4.323 -5.127 -1.527) 6.878 17.918 ( -2.437 -2.509 -0.732) 3.574 18.625 ( -4.790 5.438 -0.118) 7.248 20.688 ( -0.616 -0.612 2.022) 2.201 21.426 ( 1.337 -0.478 -0.557) 1.525 29.024 ( 2.355 2.573 0.228) 3.495 29.356 ( 8.375 0.068 -1.807) 8.568 35.832 ( -0.504 2.013 -0.913) 2.268 36.008 ( -9.546 -7.066 2.306) 12.098 36.375 ( -2.927 -8.540 -0.024) 9.028 40.775 ( 9.064 11.819 -11.991) 19.122 ======================= Grid point 185 (71/146) ======================= q-point: ( 0.45 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.509 ( 0.000 9.151 14.255) 16.939 3.064 ( 0.000 4.361 8.341) 9.412 3.195 ( 0.000 21.152 0.836) 21.168 3.244 ( -0.000 -1.057 -1.650) 1.959 3.547 ( -0.000 -6.796 -5.632) 8.826 4.052 ( -0.000 -0.244 -11.623) 11.625 4.103 ( 0.000 9.544 5.433) 10.982 4.496 ( 0.000 -10.334 9.512) 14.045 5.012 ( 0.000 4.944 -0.038) 4.944 5.468 ( 0.000 8.949 -0.224) 8.952 5.643 ( 0.000 10.110 1.142) 10.175 6.119 ( 0.000 31.539 2.624) 31.648 7.163 ( 0.000 26.069 -2.917) 26.232 7.238 ( 0.000 18.211 -0.574) 18.220 7.729 ( 0.000 12.935 -1.103) 12.982 8.765 ( -0.000 -53.744 -0.586) 53.747 9.056 ( -0.000 -6.176 -0.699) 6.216 9.206 ( -0.000 -3.883 -0.381) 3.901 10.207 ( -0.000 -6.210 0.950) 6.283 10.258 ( -0.000 -4.050 -0.421) 4.072 12.104 ( 0.000 3.258 -0.589) 3.311 17.435 ( -0.000 0.450 -1.036) 1.129 17.722 ( 0.000 -1.027 1.245) 1.613 17.988 ( -0.000 5.084 -3.929) 6.425 18.453 ( 0.000 8.711 1.417) 8.825 20.856 ( 0.000 -3.366 2.646) 4.282 21.430 ( -0.000 -0.640 -0.726) 0.968 28.962 ( -0.000 -2.218 0.190) 2.227 29.374 ( -0.000 -2.217 -2.156) 3.093 35.618 ( 0.000 -0.447 0.495) 0.667 36.009 ( -0.000 -3.436 -1.393) 3.708 36.749 ( 0.000 -1.194 2.846) 3.087 39.847 ( -0.000 24.641 -16.549) 29.682 ======================= Grid point 186 (72/146) ======================= q-point: ( 0.55 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( -2.732 5.124 9.685) 11.293 3.192 ( -1.351 -0.007 -1.323) 1.891 3.359 ( 13.219 0.692 -0.974) 13.273 3.431 ( 5.349 -4.249 1.361) 6.965 3.581 ( 13.919 17.284 3.483) 22.463 4.006 ( 7.079 -3.143 -6.800) 10.306 4.256 ( 7.890 4.604 -1.348) 9.234 4.555 ( 11.416 -7.864 6.337) 15.243 5.061 ( 0.825 2.909 0.870) 3.146 5.496 ( -5.760 11.700 -1.378) 13.114 5.697 ( -1.827 3.933 1.123) 4.480 6.411 ( -3.522 28.422 -0.272) 28.640 7.170 ( -13.930 21.208 2.147) 25.464 7.593 ( 6.155 8.126 -3.600) 10.811 7.807 ( -3.142 5.699 0.646) 6.539 8.200 ( -1.447 -30.116 -1.656) 30.197 8.913 ( -4.449 -10.709 -5.136) 12.683 9.333 ( 12.658 -6.115 4.963) 14.908 10.131 ( -5.134 -1.355 1.083) 5.419 10.214 ( 1.505 -5.818 -0.573) 6.037 12.072 ( -5.727 0.823 0.061) 5.786 17.442 ( 0.629 0.362 -0.528) 0.898 17.743 ( 2.696 -0.190 0.858) 2.835 18.016 ( -0.040 3.884 -3.545) 5.259 18.523 ( -0.935 5.214 1.890) 5.624 20.827 ( -1.034 -2.452 1.273) 2.951 21.418 ( -0.454 -0.114 -0.519) 0.699 28.944 ( -0.328 -1.357 0.525) 1.491 29.326 ( -2.695 -0.969 -1.258) 3.128 35.657 ( 4.044 -0.228 0.918) 4.154 36.050 ( 8.363 0.068 -1.525) 8.502 36.711 ( -2.289 -3.131 -0.219) 3.885 39.978 ( -2.664 16.508 -6.455) 17.924 ======================= Grid point 187 (73/146) ======================= q-point: ( 0.64 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -2.944 -1.769 5.011) 6.075 3.142 ( -2.452 0.463 -5.354) 5.907 3.274 ( -3.983 -0.828 -0.786) 4.144 3.644 ( -1.405 -0.472 0.500) 1.564 3.984 ( 27.905 -0.108 4.768) 28.309 4.247 ( 13.155 2.910 0.473) 13.481 4.502 ( 16.734 4.937 -1.689) 17.529 4.690 ( 3.486 -1.944 -0.088) 3.992 5.211 ( 17.380 1.957 0.342) 17.493 5.532 ( -0.590 10.196 -2.930) 10.625 5.687 ( -2.780 1.499 2.117) 3.802 6.529 ( -8.543 15.307 -2.024) 17.646 7.028 ( -11.743 -9.850 -0.301) 15.330 7.445 ( -13.917 12.198 2.711) 18.704 7.751 ( -8.672 -9.602 -1.290) 13.002 8.292 ( 17.406 5.234 -1.594) 18.246 8.729 ( -3.285 -6.937 -1.843) 7.894 9.468 ( 5.130 -4.735 3.593) 7.852 10.029 ( -4.549 1.020 0.839) 4.737 10.213 ( 3.238 -3.706 -0.681) 4.968 11.948 ( -7.838 -0.691 -0.258) 7.873 17.454 ( 0.594 0.257 -0.131) 0.660 17.808 ( 3.884 0.101 0.693) 3.946 18.017 ( -1.524 2.031 -2.356) 3.464 18.555 ( -0.027 2.100 1.434) 2.543 20.790 ( -1.434 -1.568 0.196) 2.134 21.409 ( -0.463 0.170 -0.220) 0.540 28.929 ( -0.462 -0.793 0.580) 1.086 29.258 ( -3.604 -0.310 -0.580) 3.663 35.740 ( 4.944 -0.677 0.993) 5.088 36.259 ( 11.682 5.587 -1.297) 13.014 36.623 ( -2.575 -4.557 -1.406) 5.420 40.018 ( -3.802 8.217 0.292) 9.059 ======================= Grid point 188 (74/146) ======================= q-point: (-0.27 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.508 ( -5.958 -8.317 0.098) 10.231 3.081 ( -1.629 1.447 -5.243) 5.678 3.237 ( -1.718 0.749 1.934) 2.693 3.573 ( -3.492 -2.351 0.550) 4.246 4.348 ( 14.047 -2.203 -4.142) 14.809 4.441 ( 5.098 -1.695 3.847) 6.608 4.660 ( -2.294 3.852 -0.612) 4.525 4.895 ( 23.668 2.249 5.835) 24.480 5.395 ( -5.199 5.473 -3.551) 8.343 5.605 ( 0.088 -3.165 -2.316) 3.923 5.801 ( 14.276 1.272 2.274) 14.512 6.231 ( -22.561 -10.319 -2.920) 24.980 7.035 ( 22.728 0.898 -3.795) 23.060 7.302 ( -18.096 -26.955 -1.445) 32.498 7.449 ( -14.964 28.233 5.908) 32.495 8.562 ( 5.673 -13.265 -4.478) 15.106 8.726 ( 5.118 18.992 5.253) 20.358 9.448 ( -2.127 -1.388 0.924) 2.702 10.052 ( 4.755 -0.359 0.408) 4.786 10.204 ( -2.395 -0.359 -0.634) 2.504 11.820 ( -5.008 -0.807 -0.428) 5.091 17.469 ( 0.730 0.825 0.226) 1.125 17.860 ( 2.077 -1.623 -0.231) 2.646 17.982 ( -2.711 0.425 -0.577) 2.804 18.593 ( 2.087 1.165 0.793) 2.519 20.751 ( -1.452 -1.049 -0.367) 1.829 21.404 ( -0.225 0.140 0.005) 0.266 28.925 ( 0.235 0.316 0.346) 0.524 29.203 ( -2.231 0.277 -0.120) 2.251 35.807 ( 2.855 -0.243 0.472) 2.904 36.456 ( 3.325 4.682 -0.865) 5.808 36.528 ( -1.157 -6.935 -1.080) 7.114 40.079 ( 3.154 7.151 2.978) 8.363 ======================= Grid point 189 (75/146) ======================= q-point: (-0.18 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -9.145 -10.328 -1.407) 13.867 3.074 ( 0.901 2.111 -2.308) 3.255 3.227 ( -0.799 -0.458 1.536) 1.791 3.497 ( -2.400 -3.769 0.042) 4.468 4.379 ( -10.957 3.512 6.628) 13.278 4.516 ( 11.252 -1.348 -6.266) 12.950 4.724 ( 2.367 3.848 0.093) 4.519 5.049 ( -10.813 -22.980 -0.131) 25.397 5.321 ( 0.329 -6.342 1.704) 6.575 5.512 ( -2.789 -6.122 0.217) 6.731 5.817 ( -7.755 -1.195 -2.156) 8.137 5.997 ( 1.346 7.214 -0.065) 7.339 6.723 ( -12.137 -21.983 -1.753) 25.172 7.513 ( -12.573 29.378 4.673) 32.295 7.584 ( 31.566 2.094 -3.025) 31.780 8.376 ( -7.992 -12.567 -0.652) 14.908 8.977 ( 5.103 1.923 1.021) 5.548 9.541 ( 7.190 13.780 0.617) 15.555 10.088 ( -2.059 -4.009 0.214) 4.512 10.141 ( -0.520 0.301 -0.407) 0.726 11.781 ( 0.451 1.630 -0.231) 1.707 17.503 ( 1.350 2.032 0.575) 2.506 17.814 ( -2.861 -5.076 -1.632) 6.051 17.951 ( -0.837 -0.830 0.902) 1.484 18.656 ( 2.340 3.019 0.279) 3.830 20.718 ( -1.087 -0.753 -0.196) 1.337 21.403 ( 0.062 -0.078 -0.006) 0.100 28.952 ( 1.465 2.093 0.128) 2.558 29.195 ( 0.763 1.092 -0.021) 1.333 35.839 ( 0.644 0.521 0.072) 0.831 36.405 ( -8.865 -4.588 0.272) 9.985 36.428 ( -0.772 -9.133 -0.945) 9.214 40.330 ( 12.108 13.531 1.327) 18.206 ======================= Grid point 190 (76/146) ======================= q-point: (-0.09 0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -9.769 -8.054 2.860) 12.980 3.110 ( 0.280 2.596 -0.185) 2.618 3.229 ( 1.855 -1.186 0.863) 2.365 3.405 ( -3.472 -4.783 -0.022) 5.911 4.227 ( -15.794 -0.042 8.325) 17.854 4.491 ( -14.978 -29.538 -3.032) 33.257 4.671 ( 7.990 3.145 -5.792) 10.358 4.782 ( 0.385 2.492 0.647) 2.603 4.915 ( -18.349 -26.439 0.829) 32.193 5.395 ( -9.856 5.525 -2.714) 11.621 5.741 ( -5.180 -1.946 3.812) 6.719 6.078 ( -6.972 11.351 0.479) 13.330 6.667 ( 20.153 -3.996 0.338) 20.548 7.584 ( -12.413 25.274 2.726) 28.290 7.991 ( 10.868 -1.454 -2.824) 11.322 8.080 ( -10.648 -8.781 -0.389) 13.807 9.035 ( 7.118 -4.911 -2.983) 9.148 9.728 ( 0.022 -1.929 1.199) 2.271 10.073 ( 0.046 1.228 1.194) 1.713 10.188 ( 8.408 7.528 -0.625) 11.303 11.864 ( 5.849 3.981 0.214) 7.079 17.561 ( 1.899 3.220 0.479) 3.769 17.679 ( -4.445 -6.781 -0.781) 8.145 17.922 ( -1.380 -2.187 -0.419) 2.620 18.722 ( 0.023 5.332 0.089) 5.333 20.699 ( -0.492 -0.545 0.698) 1.013 21.404 ( 0.408 -0.330 -0.243) 0.578 29.015 ( 2.310 3.502 0.147) 4.198 29.249 ( 3.965 1.434 -0.633) 4.264 35.844 ( -0.340 -0.188 0.039) 0.391 36.129 ( -12.338 -10.634 0.963) 16.317 36.310 ( -1.300 -9.757 -0.717) 9.870 40.701 ( 11.311 17.514 -3.883) 21.207 ======================= Grid point 197 (77/146) ======================= q-point: ( 0.55 0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 0.000 -1.078 3.089) 3.272 3.159 ( 0.000 -1.991 4.706) 5.110 3.211 ( -0.000 0.168 -2.868) 2.873 3.404 ( -0.000 -1.302 -2.308) 2.650 3.577 ( 0.000 15.751 0.372) 15.755 3.894 ( -0.000 -3.823 -9.332) 10.084 4.219 ( 0.000 0.388 1.777) 1.819 4.398 ( 0.000 -7.857 8.159) 11.327 5.106 ( 0.000 2.522 0.005) 2.522 5.594 ( -0.000 3.695 -1.221) 3.891 5.742 ( 0.000 1.093 1.158) 1.592 6.769 ( 0.000 33.205 -6.625) 33.859 7.512 ( 0.000 8.646 -0.890) 8.691 7.618 ( 0.000 9.737 5.727) 11.297 7.741 ( -0.000 -36.023 -7.791) 36.856 7.905 ( 0.000 4.841 0.121) 4.843 8.957 ( -0.000 -2.783 0.448) 2.819 9.143 ( 0.000 -4.417 5.203) 6.825 10.109 ( -0.000 -3.220 -0.839) 3.328 10.216 ( 0.000 -0.773 1.984) 2.130 12.128 ( -0.000 -0.150 -0.431) 0.456 17.440 ( 0.000 0.536 0.005) 0.536 17.711 ( -0.000 -0.726 0.146) 0.740 18.036 ( -0.000 3.705 -3.940) 5.408 18.587 ( 0.000 2.202 3.279) 3.949 20.817 ( -0.000 -1.947 0.029) 1.948 21.420 ( -0.000 0.152 -0.402) 0.430 28.945 ( 0.000 -0.445 1.204) 1.284 29.341 ( -0.000 0.092 -0.743) 0.748 35.624 ( 0.000 -0.124 0.820) 0.829 35.944 ( -0.000 -1.025 -1.286) 1.645 36.695 ( -0.000 -2.190 -4.045) 4.600 40.157 ( 0.000 13.083 2.989) 13.420 ======================= Grid point 198 (78/146) ======================= q-point: (-0.36 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.621 ( -2.346 -8.609 -3.035) 9.425 3.175 ( -2.330 1.155 -2.128) 3.360 3.316 ( 7.467 -0.061 -2.141) 7.768 3.403 ( 8.865 -2.009 -0.056) 9.090 3.809 ( 2.603 -7.569 -2.246) 8.313 3.962 ( 21.823 12.170 3.744) 25.266 4.286 ( 9.487 1.912 -3.181) 10.187 4.474 ( 10.816 -6.038 5.795) 13.676 5.091 ( -1.190 -0.854 -0.240) 1.485 5.598 ( -1.029 0.093 -2.723) 2.912 5.740 ( -1.249 -0.263 1.760) 2.174 6.845 ( -10.580 0.752 -10.885) 15.198 7.102 ( -17.445 -6.649 -3.846) 19.061 7.729 ( -6.334 3.594 6.121) 9.514 7.870 ( -1.537 -1.857 0.132) 2.414 7.914 ( 18.694 3.878 -1.839) 19.180 8.835 ( -7.543 4.108 3.308) 9.204 9.300 ( 11.615 -2.051 4.373) 12.579 10.116 ( 2.938 -1.479 -1.591) 3.654 10.163 ( -6.491 1.429 2.839) 7.228 12.066 ( -5.966 -0.468 -1.168) 6.097 17.450 ( 0.403 0.506 0.436) 0.780 17.736 ( 3.434 -0.749 -0.197) 3.520 18.040 ( -0.718 2.046 -3.353) 3.993 18.597 ( -1.440 -0.662 3.469) 3.814 20.792 ( -0.738 -1.249 -0.997) 1.760 21.418 ( -0.372 0.372 -0.192) 0.560 28.943 ( -0.762 0.040 1.506) 1.688 29.318 ( -2.876 0.891 -0.290) 3.025 35.659 ( 3.803 -0.551 0.891) 3.944 36.049 ( 11.980 0.999 -0.873) 12.054 36.627 ( -2.716 -1.235 -5.956) 6.662 40.234 ( -6.343 7.400 9.672) 13.731 ======================= Grid point 199 (79/146) ======================= q-point: (-0.27 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.446 ( -2.018 -13.596 -6.839) 15.352 3.126 ( -3.567 2.157 -2.425) 4.822 3.306 ( -3.980 3.264 -0.747) 5.201 3.561 ( 4.748 -4.091 -4.621) 7.787 3.890 ( 19.738 -10.991 -0.257) 22.593 4.359 ( 12.936 3.850 6.238) 14.869 4.565 ( 13.730 -0.605 2.961) 14.059 4.702 ( 12.835 3.303 -0.186) 13.254 5.189 ( 20.220 -3.060 -0.977) 20.473 5.491 ( -4.703 -9.684 -4.104) 11.521 5.718 ( -0.767 -2.816 2.923) 4.131 6.383 ( -12.979 -22.079 -9.905) 27.460 6.954 ( -6.665 10.446 -4.561) 13.204 7.411 ( -20.804 -13.516 0.685) 24.819 7.877 ( -4.483 10.047 5.325) 12.223 8.228 ( 14.789 -6.383 -3.779) 16.545 8.928 ( 0.297 20.834 7.659) 22.200 9.448 ( 4.408 -0.907 2.739) 5.268 10.025 ( -4.985 -2.411 0.452) 5.556 10.209 ( 2.622 4.183 -0.740) 4.992 11.930 ( -7.867 0.288 -1.279) 7.975 17.469 ( 0.678 1.013 0.733) 1.423 17.789 ( 3.648 -2.013 -0.349) 4.181 18.014 ( -1.854 0.069 -2.269) 2.931 18.584 ( 0.220 -1.556 2.878) 3.279 20.758 ( -1.122 -0.888 -1.621) 2.162 21.414 ( -0.526 0.446 0.074) 0.694 28.941 ( -0.690 0.964 1.229) 1.707 29.269 ( -3.912 1.953 0.126) 4.375 35.739 ( 4.900 -0.381 1.000) 5.016 36.278 ( 12.747 -3.918 -0.437) 13.343 36.532 ( -3.162 0.529 -6.125) 6.913 40.237 ( -6.084 7.012 12.491) 15.563 ======================= Grid point 200 (80/146) ======================= q-point: (-0.18 -0.45 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.225 ( -2.577 -14.868 -7.302) 16.764 3.089 ( -1.470 1.889 -1.152) 2.656 3.266 ( -2.773 1.315 -1.181) 3.289 3.503 ( -2.832 -4.405 -0.322) 5.246 4.121 ( 19.801 -10.073 -8.574) 23.813 4.571 ( 1.663 5.068 8.148) 9.739 4.711 ( 3.388 0.422 0.363) 3.434 4.996 ( 19.803 -0.963 7.133) 21.070 5.084 ( -13.219 -27.463 0.349) 30.481 5.418 ( -0.691 -13.482 -4.247) 14.152 5.802 ( 10.914 -4.168 1.436) 11.771 6.007 ( -3.789 -9.207 -10.979) 14.821 6.876 ( -12.475 -11.022 1.453) 16.711 7.132 ( 8.179 14.158 -4.635) 16.994 7.936 ( -3.570 10.516 4.490) 11.978 8.251 ( 3.369 -14.818 -1.213) 15.245 9.118 ( -8.869 10.982 8.395) 16.424 9.574 ( 6.408 15.273 -1.330) 16.616 9.971 ( 2.857 -4.360 -0.542) 5.240 10.242 ( -3.566 2.591 -0.527) 4.439 11.835 ( -3.879 3.723 -0.817) 5.439 17.504 ( 1.255 2.154 0.634) 2.572 17.785 ( -0.425 -5.212 -0.452) 5.249 17.964 ( -1.816 -1.467 -0.461) 2.380 18.624 ( 3.854 0.435 1.405) 4.125 20.723 ( -0.917 -0.801 -1.545) 1.967 21.409 ( -0.557 0.358 0.246) 0.706 28.960 ( 0.554 2.540 0.579) 2.663 29.237 ( -2.792 3.382 0.512) 4.415 35.814 ( 3.044 0.242 0.743) 3.143 36.292 ( 1.583 -12.959 -2.399) 13.274 36.478 ( -3.563 -1.989 -1.671) 4.409 40.369 ( 3.546 13.914 10.223) 17.626 ======================= Grid point 209 (81/146) ======================= q-point: (-0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -0.000 -14.147 -10.531) 17.637 3.082 ( -0.000 -7.694 -0.392) 7.704 3.214 ( -0.000 1.941 -0.731) 2.074 3.464 ( 0.000 6.778 0.329) 6.786 3.549 ( -0.000 -14.417 -1.024) 14.453 3.987 ( -0.000 17.051 -5.073) 17.790 4.188 ( -0.000 -4.945 0.230) 4.951 4.362 ( 0.000 -4.385 7.686) 8.849 5.084 ( -0.000 -3.403 -1.503) 3.720 5.576 ( -0.000 -3.502 -2.275) 4.176 5.745 ( 0.000 -1.999 1.102) 2.283 6.649 ( -0.000 -33.259 -11.159) 35.081 7.485 ( -0.000 15.740 -7.544) 17.454 7.512 ( -0.000 -7.722 -0.924) 7.777 7.896 ( 0.000 9.737 5.371) 11.120 7.919 ( -0.000 -4.053 0.906) 4.153 8.976 ( 0.000 3.512 1.621) 3.868 9.219 ( 0.000 6.816 8.653) 11.015 10.081 ( -0.000 2.298 -2.459) 3.365 10.261 ( 0.000 1.356 4.734) 4.924 12.111 ( -0.000 0.245 -1.461) 1.481 17.454 ( 0.000 0.492 0.869) 0.999 17.696 ( -0.000 -0.516 -0.798) 0.950 18.044 ( -0.000 0.695 -3.172) 3.247 18.607 ( 0.000 -4.014 4.168) 5.787 20.781 ( -0.000 -0.697 -2.090) 2.203 21.425 ( 0.000 0.656 -0.077) 0.661 28.963 ( 0.000 0.452 2.211) 2.257 29.359 ( 0.000 2.070 0.314) 2.094 35.622 ( 0.000 -0.639 0.707) 0.953 35.953 ( -0.000 2.735 -0.747) 2.835 36.608 ( -0.000 -0.119 -8.452) 8.453 40.414 ( 0.000 2.593 17.167) 17.362 ======================= Grid point 210 (82/146) ======================= q-point: (-0.27 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( -0.800 -17.173 -13.145) 21.642 3.158 ( 11.702 -7.051 -2.236) 13.843 3.227 ( 5.110 0.468 -3.261) 6.080 3.411 ( -3.497 -1.288 -2.850) 4.692 3.595 ( 8.438 -8.263 3.006) 12.187 4.149 ( 10.366 -3.542 2.815) 11.310 4.334 ( 19.786 10.043 -5.000) 22.745 4.436 ( 7.506 -4.175 6.925) 11.033 5.030 ( 0.121 -3.452 -1.641) 3.824 5.470 ( -5.229 -9.133 -2.465) 10.809 5.709 ( -1.216 -5.321 1.398) 5.634 6.208 ( -4.950 -30.845 -10.245) 32.877 7.149 ( -15.129 -10.408 -0.775) 18.380 7.719 ( -3.161 -7.221 2.824) 8.373 7.769 ( 3.472 -2.001 -2.220) 4.581 8.064 ( 0.641 11.194 -5.251) 12.381 9.125 ( 8.128 17.434 3.027) 19.473 9.387 ( 2.500 6.111 9.227) 11.346 10.101 ( -1.882 1.566 -1.545) 2.895 10.255 ( -3.301 4.031 3.046) 6.036 12.060 ( -6.020 1.900 -0.609) 6.342 17.472 ( 0.672 0.911 1.302) 1.725 17.711 ( 2.708 -1.085 -1.110) 3.121 18.021 ( -0.774 -1.004 -2.636) 2.925 18.570 ( -0.424 -5.815 4.108) 7.133 20.756 ( -0.734 -0.459 -2.884) 3.011 21.430 ( -0.436 0.916 0.150) 1.025 28.974 ( -0.807 1.092 2.130) 2.526 29.363 ( -2.995 3.767 1.039) 4.924 35.659 ( 4.042 -0.233 1.122) 4.201 36.061 ( 8.466 0.921 -1.063) 8.582 36.541 ( -1.791 -0.143 -9.083) 9.260 40.476 ( -5.268 1.211 21.268) 21.945 ======================= Grid point 211 (83/146) ======================= q-point: (-0.18 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.016 ( 0.956 -18.191 -12.751) 22.236 3.140 ( -3.060 -1.537 -0.190) 3.429 3.285 ( 0.467 -3.528 -5.087) 6.209 3.500 ( 6.071 4.377 -2.770) 7.981 3.597 ( 14.093 -16.339 -1.791) 21.651 4.430 ( 23.836 -7.215 3.446) 25.141 4.568 ( 7.305 -2.587 7.477) 10.768 4.719 ( 10.602 -3.432 0.067) 11.144 5.086 ( 8.624 -5.711 -1.738) 10.489 5.184 ( -5.807 -11.928 -3.759) 13.789 5.599 ( -0.021 -13.284 2.017) 13.437 5.839 ( -1.476 -20.319 -10.379) 22.864 6.822 ( -5.755 -12.902 1.821) 14.245 7.528 ( -17.179 16.072 -3.833) 23.836 7.853 ( 11.426 -14.314 3.188) 18.590 8.073 ( -0.322 -3.106 -3.682) 4.828 9.457 ( -8.137 7.034 11.524) 15.764 9.566 ( 13.900 23.096 -2.184) 27.045 9.986 ( -7.793 -0.753 -0.348) 7.837 10.300 ( -0.243 4.441 -0.498) 4.475 11.975 ( -6.797 6.160 0.399) 9.182 17.509 ( 1.147 1.922 1.144) 2.513 17.727 ( 1.445 -3.574 -0.538) 3.892 17.972 ( -1.529 -2.502 -1.319) 3.215 18.553 ( 3.167 -4.444 2.699) 6.088 20.719 ( -0.926 -0.659 -2.952) 3.164 21.430 ( -0.814 1.013 0.402) 1.360 28.987 ( -0.331 2.264 1.113) 2.544 29.353 ( -4.281 5.955 1.664) 7.520 35.750 ( 5.094 0.279 1.661) 5.365 36.131 ( 2.523 -7.603 -3.123) 8.598 36.479 ( -0.574 -1.353 -5.044) 5.254 40.546 ( -1.758 6.921 19.666) 20.922 ======================= Grid point 221 (84/146) ======================= q-point: (-0.27 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -0.000 -18.994 -17.495) 25.823 2.860 ( -0.000 -12.142 -4.528) 12.958 3.211 ( -0.000 -19.370 2.281) 19.504 3.260 ( 0.000 2.703 0.596) 2.768 3.624 ( 0.000 8.779 -0.823) 8.818 3.989 ( -0.000 -16.024 -0.206) 16.026 4.208 ( -0.000 9.810 -8.536) 13.003 4.399 ( 0.000 0.028 10.595) 10.595 4.988 ( -0.000 -3.518 -2.342) 4.226 5.432 ( -0.000 -7.714 -2.327) 8.057 5.656 ( -0.000 -10.600 1.539) 10.711 5.871 ( -0.000 -32.186 -9.949) 33.688 7.239 ( -0.000 -17.465 -0.556) 17.474 7.329 ( 0.000 -22.623 5.425) 23.264 7.761 ( -0.000 -12.350 0.731) 12.372 8.362 ( -0.000 37.037 -15.853) 40.287 9.102 ( 0.000 6.387 2.065) 6.712 9.568 ( 0.000 15.005 11.945) 19.179 10.136 ( -0.000 5.686 -3.225) 6.537 10.345 ( 0.000 1.268 5.107) 5.262 12.151 ( 0.000 4.663 2.294) 5.197 17.483 ( 0.000 1.125 1.863) 2.176 17.673 ( -0.000 -0.502 -1.656) 1.731 17.994 ( -0.000 -2.644 -2.835) 3.877 18.523 ( 0.000 -8.817 4.765) 10.022 20.742 ( -0.000 -0.119 -3.983) 3.985 21.446 ( 0.000 1.397 0.251) 1.419 29.005 ( 0.000 1.152 2.490) 2.744 29.447 ( 0.000 5.951 2.253) 6.363 35.630 ( 0.000 0.775 1.194) 1.424 36.012 ( -0.000 3.598 -1.250) 3.809 36.491 ( -0.000 -1.995 -10.999) 11.178 40.638 ( 0.000 -2.997 27.648) 27.810 ======================= Grid point 222 (85/146) ======================= q-point: (-0.18 -0.27 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.726 ( 1.133 -19.892 -17.505) 26.521 2.873 ( 17.461 -15.234 -6.869) 24.169 3.157 ( 10.552 -18.436 1.923) 21.329 3.270 ( -2.161 3.081 0.419) 3.787 3.647 ( -5.472 6.591 -0.327) 8.573 3.918 ( 16.607 -19.507 1.313) 25.652 4.362 ( 12.124 -1.730 -3.406) 12.712 4.549 ( 8.856 3.989 6.813) 11.865 4.937 ( 1.820 -5.250 -5.149) 7.575 5.220 ( -10.629 -14.063 -2.437) 17.795 5.466 ( -1.473 -25.082 2.701) 25.270 5.596 ( 1.029 -14.450 -8.053) 16.574 6.850 ( -11.166 -14.755 2.008) 18.612 7.395 ( 17.650 -21.832 2.772) 28.211 7.639 ( 0.831 -13.366 0.533) 13.402 8.398 ( -20.609 28.107 -11.048) 36.562 9.391 ( 16.592 9.987 -0.673) 19.378 9.764 ( -0.854 17.347 7.580) 18.950 10.132 ( -6.205 2.448 -0.484) 6.688 10.356 ( -1.506 3.217 1.423) 3.827 12.180 ( -5.935 9.087 5.014) 11.956 17.517 ( 0.920 1.822 2.166) 2.976 17.672 ( 1.286 -1.425 -1.573) 2.481 17.945 ( -0.209 -3.935 -2.458) 4.644 18.463 ( 1.497 -9.041 4.345) 10.142 20.711 ( -0.788 -0.308 -4.386) 4.467 21.458 ( -0.605 1.671 0.399) 1.821 29.023 ( -0.610 1.635 1.639) 2.394 29.504 ( -3.137 8.297 3.079) 9.390 35.685 ( 3.830 1.416 1.921) 4.513 36.047 ( 0.519 -0.639 -2.927) 3.040 36.416 ( 1.257 -2.991 -8.547) 9.142 40.735 ( -1.818 -1.148 28.433) 28.514 ======================= Grid point 233 (86/146) ======================= q-point: (-0.18 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.000 -20.581 -19.903) 28.630 2.481 ( -0.000 -21.863 -6.031) 22.679 2.861 ( -0.000 -18.865 4.358) 19.362 3.325 ( 0.000 1.162 1.609) 1.984 3.553 ( -0.000 -26.179 1.591) 26.227 3.780 ( 0.000 6.694 -0.927) 6.758 4.225 ( -0.000 1.542 -4.990) 5.223 4.545 ( 0.000 3.331 6.778) 7.552 4.710 ( -0.000 -31.735 -11.023) 33.595 5.194 ( -0.000 -16.085 2.823) 16.331 5.263 ( -0.000 -6.458 -1.662) 6.668 5.431 ( -0.000 -14.880 -3.715) 15.337 6.864 ( -0.000 -18.961 -0.198) 18.962 6.983 ( 0.000 -14.222 4.730) 14.988 7.474 ( -0.000 -16.227 -0.012) 16.227 8.916 ( -0.000 34.386 -14.055) 37.148 9.244 ( 0.000 5.492 1.858) 5.798 9.952 ( 0.000 13.013 4.459) 13.756 10.219 ( -0.000 5.661 -2.986) 6.400 10.399 ( 0.000 -0.209 3.211) 3.218 12.382 ( 0.000 11.938 10.868) 16.144 17.541 ( 0.000 2.176 2.998) 3.704 17.641 ( -0.000 -0.496 -2.520) 2.568 17.885 ( -0.000 -4.722 -3.544) 5.905 18.373 ( 0.000 -11.458 5.668) 12.783 20.691 ( -0.000 -0.118 -5.489) 5.490 21.485 ( 0.000 2.069 0.341) 2.097 29.052 ( 0.000 1.259 1.586) 2.025 29.642 ( 0.000 9.970 3.845) 10.685 35.682 ( 0.000 2.750 2.035) 3.421 36.052 ( -0.000 2.187 -2.500) 3.322 36.304 ( -0.000 -5.250 -9.828) 11.142 40.878 ( 0.000 -4.917 33.444) 33.804 ======================= Grid point 270 (87/146) ======================= q-point: ( 0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 0.000 -0.000 21.507) 21.507 0.665 ( 0.000 -0.000 21.507) 21.507 1.332 ( 0.000 -0.000 40.983) 40.983 2.286 ( 0.000 -0.000 1.998) 1.998 2.286 ( 0.000 -0.000 1.998) 1.998 3.732 ( 0.000 -0.000 0.103) 0.103 4.315 ( 0.000 -0.000 1.467) 1.467 4.613 ( -0.000 0.000 -0.190) 0.190 4.613 ( 0.000 -0.000 -0.190) 0.190 5.174 ( -0.000 0.000 -12.590) 12.590 5.186 ( 0.000 -0.000 0.875) 0.875 5.186 ( 0.000 -0.000 0.875) 0.875 6.200 ( -0.000 0.000 -0.830) 0.830 6.732 ( -0.000 0.000 -3.010) 3.010 6.732 ( -0.000 0.000 -3.010) 3.010 9.368 ( -0.000 0.000 -2.092) 2.092 9.368 ( -0.000 0.000 -2.092) 2.092 10.146 ( -0.000 0.000 -0.717) 0.717 10.442 ( 0.000 -0.000 3.602) 3.602 10.442 ( 0.000 -0.000 3.602) 3.602 12.180 ( 0.000 -0.000 0.650) 0.650 17.479 ( -0.000 0.000 -3.850) 3.850 17.479 ( -0.000 0.000 -3.850) 3.850 17.801 ( 0.000 -0.000 3.563) 3.563 17.801 ( 0.000 -0.000 3.563) 3.563 21.447 ( -0.000 0.000 -3.217) 3.217 21.638 ( 0.000 -0.000 1.975) 1.975 29.461 ( 0.000 -0.000 1.022) 1.022 30.086 ( -0.000 0.000 -0.430) 0.430 35.807 ( -0.000 0.000 -3.318) 3.318 35.807 ( -0.000 0.000 -3.318) 3.318 36.085 ( 0.000 -0.000 2.779) 2.779 36.085 ( 0.000 -0.000 2.779) 2.779 ======================= Grid point 271 (88/146) ======================= q-point: ( 0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 33.372 19.267 15.156) 41.408 1.401 ( 13.883 8.015 27.940) 32.212 1.928 ( 49.089 28.341 17.793) 59.410 2.371 ( 7.903 4.563 -0.215) 9.128 2.621 ( 24.840 14.342 2.400) 28.783 3.673 ( -4.553 -2.629 0.263) 5.264 4.286 ( -3.649 -2.107 1.123) 4.361 4.615 ( -16.709 -9.647 6.342) 20.310 4.675 ( -0.810 -0.468 -3.205) 3.339 4.691 ( 3.908 2.256 1.079) 4.639 5.168 ( -0.957 -0.553 0.770) 1.347 5.220 ( 0.561 0.324 0.219) 0.684 6.274 ( 6.785 3.917 -0.872) 7.883 6.798 ( 2.985 1.723 -4.087) 5.347 6.804 ( 8.394 4.846 -3.159) 10.194 9.284 ( -5.765 -3.328 -9.118) 11.289 9.351 ( -0.806 -0.465 -2.141) 2.334 10.310 ( -2.129 -1.229 2.798) 3.725 10.423 ( -2.823 -1.630 3.586) 4.846 10.684 ( 12.656 7.307 5.415) 15.585 12.279 ( 10.809 6.241 -18.292) 22.145 17.452 ( -0.130 -0.075 -3.480) 3.484 17.546 ( 2.931 1.692 -3.772) 5.068 17.821 ( -0.762 -0.440 3.300) 3.416 17.865 ( 7.892 4.556 0.273) 9.117 21.203 ( -16.090 -9.290 8.232) 20.321 21.566 ( -3.030 -1.749 1.084) 3.663 29.329 ( -7.778 -4.491 6.178) 10.901 29.913 ( -9.035 -5.216 -4.027) 11.183 35.810 ( 0.517 0.298 -3.473) 3.524 36.017 ( 3.486 2.012 0.693) 4.084 36.039 ( -3.181 -1.837 2.704) 4.561 37.584 ( 100.573 58.066 -57.129) 129.423 ======================= Grid point 272 (89/146) ======================= q-point: ( 0.36 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 5.388 3.111 31.599) 32.206 2.094 ( 27.916 16.117 12.609) 34.613 2.643 ( 16.442 9.493 -1.748) 19.066 3.091 ( 32.127 18.548 3.109) 37.227 3.319 ( 36.690 21.183 -0.451) 42.368 3.571 ( -2.165 -1.250 -0.098) 2.502 4.149 ( -8.030 -4.636 -1.223) 9.353 4.320 ( -5.182 -2.992 9.425) 11.164 4.821 ( 6.967 4.022 2.550) 8.439 4.894 ( 14.844 8.570 -0.993) 17.169 5.153 ( -1.090 -0.629 0.467) 1.343 5.239 ( 1.465 0.846 -0.002) 1.692 6.496 ( 12.752 7.362 -0.763) 14.745 6.834 ( 3.176 1.834 -3.851) 5.318 7.053 ( 13.931 8.043 -2.376) 16.261 9.036 ( -13.565 -7.832 -3.805) 16.119 9.307 ( -2.165 -1.250 -2.111) 3.272 10.201 ( -8.007 -4.623 3.659) 9.943 10.351 ( -5.008 -2.891 3.372) 6.694 10.741 ( -7.319 -4.225 8.339) 11.872 12.393 ( 6.709 3.873 -21.611) 22.958 17.438 ( 0.395 0.228 -2.871) 2.907 17.570 ( 1.717 0.991 -1.493) 2.482 17.804 ( -2.013 -1.162 2.737) 3.591 18.131 ( 14.333 8.275 -3.122) 16.842 20.958 ( -9.412 -5.434 9.373) 14.352 21.504 ( -2.638 -1.523 -0.558) 3.096 29.224 ( -4.212 -2.432 4.306) 6.496 29.686 ( -8.019 -4.630 -7.715) 12.053 35.796 ( -0.196 -0.113 -3.226) 3.234 35.972 ( -3.748 -2.164 2.424) 4.960 36.115 ( 3.382 1.952 5.404) 6.667 39.119 ( 61.561 35.542 -56.300) 90.680 ======================= Grid point 273 (90/146) ======================= q-point: ( 0.45 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( 3.924 2.265 27.796) 28.163 2.653 ( 17.090 9.867 9.430) 21.871 3.078 ( 19.961 11.524 0.278) 23.050 3.329 ( -1.026 -0.593 -3.594) 3.785 3.512 ( -1.753 -1.012 -1.302) 2.407 3.930 ( -9.361 -5.405 -4.253) 11.616 4.128 ( 24.531 14.163 -5.408) 28.837 4.493 ( 11.929 6.887 15.115) 20.450 5.027 ( 7.603 4.390 6.411) 10.871 5.104 ( -1.886 -1.089 -3.340) 3.987 5.298 ( 7.672 4.429 0.376) 8.867 5.372 ( 21.530 12.430 1.396) 24.899 6.827 ( 15.833 9.141 -0.370) 18.287 6.979 ( 13.474 7.779 -4.683) 16.248 7.388 ( 15.718 9.075 -1.469) 18.209 8.592 ( -25.818 -14.906 5.104) 30.246 9.228 ( -3.755 -2.168 -2.079) 4.808 9.995 ( -10.603 -6.122 0.328) 12.247 10.234 ( -6.605 -3.813 3.172) 8.259 10.595 ( -5.405 -3.121 -0.159) 6.244 12.349 ( -2.574 -1.486 -11.124) 11.514 17.440 ( 0.825 0.476 -2.121) 2.325 17.630 ( 4.076 2.353 -1.145) 4.844 17.765 ( -2.331 -1.346 2.005) 3.356 18.438 ( 13.090 7.557 -2.621) 15.340 20.844 ( -4.875 -2.814 6.721) 8.767 21.445 ( -2.079 -1.200 -0.983) 2.594 29.166 ( -2.400 -1.386 1.413) 3.111 29.481 ( -6.174 -3.564 -6.882) 9.908 35.772 ( -0.422 -0.244 -2.874) 2.915 35.898 ( -3.635 -2.098 2.268) 4.770 36.208 ( 1.364 0.788 8.230) 8.379 39.969 ( 37.071 21.403 -38.710) 57.713 ======================= Grid point 274 (91/146) ======================= q-point: ( 0.55 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -0.106 -0.061 23.414) 23.414 3.038 ( 13.308 7.683 7.734) 17.203 3.270 ( -1.417 -0.818 -2.508) 2.994 3.424 ( -3.850 -2.223 -2.446) 5.074 3.463 ( 12.104 6.989 2.095) 14.133 3.696 ( -8.279 -4.780 -6.642) 11.641 4.383 ( 4.577 2.643 -5.946) 7.956 4.859 ( 9.764 5.638 9.738) 14.898 4.964 ( -6.392 -3.691 -2.872) 7.920 5.270 ( 8.300 4.792 3.984) 10.380 5.521 ( 11.274 6.509 6.106) 14.379 5.830 ( 16.713 9.649 -0.203) 19.300 7.181 ( 14.352 8.286 0.389) 16.576 7.437 ( 26.031 15.029 -4.195) 30.350 7.723 ( 13.285 7.670 -0.986) 15.372 7.945 ( -31.761 -18.337 7.987) 37.534 9.121 ( -4.228 -2.441 -2.164) 5.340 9.735 ( -11.181 -6.455 -3.672) 13.422 10.094 ( -6.767 -3.907 3.186) 8.438 10.515 ( -0.664 -0.384 -5.099) 5.156 12.198 ( -6.554 -3.784 -2.639) 8.014 17.452 ( 1.032 0.596 -1.455) 1.880 17.723 ( -1.959 -1.131 1.351) 2.635 17.734 ( 4.999 2.886 0.015) 5.772 18.676 ( 8.477 4.894 -2.346) 10.066 20.786 ( -2.951 -1.704 4.212) 5.418 21.406 ( -0.880 -0.508 -0.499) 1.132 29.121 ( -1.594 -0.920 -1.452) 2.344 29.347 ( -3.102 -1.791 -3.027) 4.689 35.749 ( -0.369 -0.213 -3.203) 3.231 35.838 ( -2.447 -1.413 2.970) 4.100 36.261 ( -0.438 -0.253 8.575) 8.590 40.483 ( 23.235 13.415 -24.763) 36.511 ======================= Grid point 275 (92/146) ======================= q-point: ( 0.64 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( -7.152 -4.129 19.012) 20.729 3.246 ( -0.061 -0.035 -2.375) 2.376 3.271 ( -1.207 -0.697 5.340) 5.519 3.361 ( 0.074 0.043 -0.282) 0.295 3.564 ( 4.177 2.411 -3.820) 6.152 3.633 ( 2.071 1.196 1.047) 2.610 4.387 ( -0.600 -0.346 -6.937) 6.972 4.793 ( -5.773 -3.333 -6.743) 9.482 5.002 ( 0.503 0.290 6.090) 6.118 5.431 ( 3.394 1.960 4.716) 6.132 5.724 ( 2.616 1.511 4.567) 5.475 6.275 ( 20.614 11.901 4.765) 24.275 7.234 ( -27.822 -16.063 9.228) 33.425 7.441 ( 6.873 3.968 1.396) 8.058 7.941 ( 5.417 3.128 -0.998) 6.334 8.010 ( 18.308 10.570 -6.667) 22.166 9.037 ( -1.506 -0.870 -2.348) 2.922 9.482 ( -7.086 -4.091 -4.872) 9.522 9.983 ( -3.709 -2.141 3.367) 5.448 10.492 ( 0.945 0.546 -7.027) 7.111 12.065 ( -4.022 -2.322 1.608) 4.915 17.469 ( 0.997 0.575 -1.056) 1.562 17.691 ( -1.399 -0.808 0.933) 1.866 17.845 ( 3.994 2.306 1.968) 5.014 18.787 ( 2.277 1.314 -3.055) 4.030 20.745 ( -2.209 -1.275 2.457) 3.541 21.399 ( 0.261 0.151 0.219) 0.373 29.079 ( -0.905 -0.523 -3.013) 3.189 29.310 ( 0.383 0.221 0.130) 0.461 35.709 ( -1.584 -0.915 -2.696) 3.259 35.838 ( 1.044 0.603 2.885) 3.127 36.287 ( -0.874 -0.505 8.135) 8.197 40.798 ( 14.076 8.127 -16.526) 23.180 ======================= Grid point 276 (93/146) ======================= q-point: (-0.27 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -14.388 -8.307 15.430) 22.674 3.088 ( -11.464 -6.619 -0.168) 13.239 3.241 ( 0.883 0.510 -1.575) 1.876 3.435 ( 5.410 3.123 1.599) 6.448 3.544 ( -8.166 -4.714 -0.998) 9.482 3.818 ( 11.760 6.790 4.468) 14.295 4.284 ( -5.734 -3.311 -6.796) 9.489 4.650 ( -2.948 -1.702 -9.236) 9.843 4.992 ( -3.126 -1.805 4.853) 6.048 5.467 ( -2.204 -1.272 4.341) 5.032 5.735 ( -2.516 -1.452 3.028) 4.196 6.334 ( -22.020 -12.713 6.169) 26.165 7.187 ( 21.788 12.579 8.512) 26.560 7.465 ( -5.766 -3.329 1.757) 6.886 7.949 ( -3.995 -2.307 -0.842) 4.689 8.073 ( -9.392 -5.423 -4.465) 11.729 9.043 ( 3.027 1.748 -2.283) 4.175 9.474 ( 8.929 5.155 -5.742) 11.802 9.981 ( 1.946 1.123 3.352) 4.035 10.472 ( 0.477 0.276 -7.356) 7.376 12.056 ( 2.652 1.531 1.614) 3.461 17.487 ( 1.033 0.597 -0.978) 1.543 17.668 ( -1.011 -0.584 0.772) 1.400 17.925 ( 1.424 0.822 3.589) 3.948 18.751 ( -3.568 -2.060 -4.005) 5.746 20.710 ( -1.760 -1.016 1.928) 2.801 21.416 ( 1.015 0.586 0.459) 1.259 29.054 ( 0.033 0.019 -2.996) 2.996 29.358 ( 3.619 2.090 0.391) 4.198 35.666 ( -0.903 -0.521 -2.041) 2.292 35.900 ( 2.873 1.659 2.540) 4.178 36.310 ( -0.913 -0.527 8.579) 8.644 40.966 ( 7.777 4.490 -14.151) 16.760 ======================= Grid point 277 (94/146) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -18.184 -10.499 15.187) 25.914 2.807 ( -13.290 -7.673 2.187) 15.502 3.260 ( -14.975 -8.646 -3.814) 17.708 3.274 ( 2.443 1.410 -0.965) 2.981 3.595 ( 7.123 4.112 2.556) 8.613 4.028 ( -14.344 -8.281 -5.399) 17.420 4.084 ( 8.018 4.629 7.352) 11.822 4.561 ( -0.372 -0.215 -10.127) 10.136 4.932 ( -4.358 -2.516 4.929) 7.044 5.389 ( -5.836 -3.370 3.151) 7.439 5.643 ( -7.918 -4.572 5.128) 10.483 5.767 ( -27.103 -15.648 1.098) 31.315 7.226 ( -14.577 -8.416 1.018) 16.863 7.399 ( -16.637 -9.606 -3.375) 19.505 7.768 ( -11.041 -6.375 -0.167) 12.750 8.140 ( 26.688 15.409 12.328) 33.192 9.134 ( 5.365 3.097 -2.009) 6.512 9.713 ( 12.634 7.294 -6.593) 16.009 10.086 ( 5.083 2.935 3.110) 6.643 10.436 ( -0.461 -0.266 -6.241) 6.263 12.189 ( 8.563 4.944 -2.510) 10.202 17.510 ( 1.566 0.904 -1.372) 2.270 17.651 ( -0.919 -0.530 1.025) 1.475 17.939 ( -1.932 -1.115 3.988) 4.569 18.598 ( -7.483 -4.321 -4.580) 9.780 20.688 ( -1.222 -0.706 2.796) 3.132 21.447 ( 1.501 0.867 0.155) 1.740 29.046 ( 0.511 0.295 -2.608) 2.674 29.476 ( 6.745 3.894 -1.336) 7.902 35.654 ( 0.836 0.483 -1.911) 2.141 35.982 ( 2.946 1.701 2.505) 4.224 36.326 ( -2.067 -1.193 9.748) 10.036 41.007 ( 3.014 1.740 -18.408) 18.734 ======================= Grid point 282 (95/146) ======================= q-point: ( 0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 0.000 35.827 12.384) 37.908 1.542 ( 0.000 22.847 23.226) 32.579 2.037 ( 0.000 42.503 24.611) 49.114 2.422 ( 0.000 9.516 2.811) 9.922 2.577 ( 0.000 28.616 -1.549) 28.658 3.692 ( 0.000 -2.816 0.705) 2.902 4.298 ( -0.000 -3.525 0.582) 3.573 4.555 ( -0.000 -1.062 -0.270) 1.095 4.633 ( -0.000 -21.986 1.028) 22.010 4.821 ( 0.000 12.963 0.027) 12.963 5.168 ( -0.000 -2.797 -0.555) 2.852 5.201 ( 0.000 -0.066 1.225) 1.226 6.271 ( 0.000 8.089 -0.886) 8.137 6.720 ( -0.000 0.478 -4.635) 4.660 6.835 ( -0.000 11.689 -2.890) 12.041 9.309 ( -0.000 -0.260 -9.095) 9.099 9.330 ( -0.000 -1.498 -2.002) 2.501 10.465 ( 0.000 -2.102 3.594) 4.164 10.465 ( 0.000 -0.807 3.760) 3.846 10.611 ( 0.000 25.192 2.956) 25.365 12.061 ( -0.000 -10.881 -12.158) 16.316 17.454 ( -0.000 0.639 -3.665) 3.721 17.576 ( -0.000 13.164 -5.897) 14.424 17.799 ( 0.000 -2.452 3.367) 4.165 17.853 ( 0.000 0.956 3.095) 3.240 21.246 ( 0.000 -14.637 5.086) 15.496 21.576 ( 0.000 -4.096 1.571) 4.387 29.338 ( 0.000 -10.847 5.748) 12.276 29.892 ( -0.000 -12.138 -3.589) 12.657 35.740 ( -0.000 -2.091 -2.341) 3.139 36.137 ( 0.000 0.365 1.724) 1.762 36.153 ( 0.000 10.989 3.970) 11.684 37.180 ( -0.000 99.385 -47.504) 110.154 ======================= Grid point 283 (96/146) ======================= q-point: ( 0.36 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( 3.151 6.599 27.809) 28.754 1.983 ( 22.917 31.598 11.320) 40.642 2.614 ( 7.576 18.875 3.704) 20.674 2.857 ( 27.367 38.924 5.737) 47.926 3.020 ( 16.752 23.736 -1.146) 29.075 3.641 ( -4.115 1.203 0.822) 4.365 4.213 ( -4.598 -7.625 0.506) 8.919 4.428 ( -6.465 -1.033 2.874) 7.150 4.606 ( 8.806 -0.927 -0.399) 8.864 4.976 ( 0.182 15.044 1.099) 15.085 5.137 ( 0.471 -3.293 -0.080) 3.327 5.236 ( 2.249 3.043 1.262) 3.989 6.417 ( 5.813 10.574 -0.931) 12.103 6.749 ( 5.570 0.685 -4.144) 6.976 6.991 ( 4.893 14.228 -2.545) 15.260 9.142 ( -10.028 -4.043 -3.416) 11.339 9.329 ( -0.229 0.852 -5.166) 5.241 10.327 ( -8.863 -3.339 3.368) 10.052 10.454 ( -4.023 0.145 3.776) 5.520 10.809 ( -3.079 -7.976 12.201) 14.898 12.032 ( 16.309 -5.104 -22.465) 28.226 17.443 ( -0.006 1.397 -3.402) 3.677 17.604 ( -4.158 5.653 -1.119) 7.106 17.862 ( -2.134 1.434 2.561) 3.629 17.950 ( 12.870 6.274 -1.887) 14.442 21.077 ( -6.795 -9.702 7.422) 13.978 21.524 ( -2.002 -2.854 0.120) 3.489 29.246 ( -1.823 -8.656 5.133) 10.228 29.698 ( -5.381 -9.208 -6.682) 12.585 35.747 ( 3.592 -2.263 -1.720) 4.581 36.029 ( -8.197 0.787 0.960) 8.291 36.288 ( -3.000 14.199 6.688) 15.980 38.302 ( 48.094 61.813 -52.143) 94.089 ======================= Grid point 284 (97/146) ======================= q-point: ( 0.45 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( 3.644 3.403 26.062) 26.535 2.638 ( 12.758 23.307 10.789) 28.677 3.015 ( 11.282 25.088 0.322) 27.510 3.284 ( 4.748 3.568 -4.296) 7.330 3.578 ( -1.544 5.738 -0.430) 5.958 3.794 ( 29.648 20.329 -1.497) 35.979 4.098 ( -7.072 2.386 -0.250) 7.468 4.386 ( 2.506 0.246 5.986) 6.494 4.898 ( 15.949 8.084 1.749) 17.966 5.059 ( -0.192 -3.604 -0.011) 3.609 5.179 ( 8.619 6.680 -0.271) 10.908 5.386 ( 2.972 15.442 4.269) 16.295 6.598 ( 8.985 0.878 -1.811) 9.207 6.942 ( 10.118 16.994 -3.596) 20.102 7.252 ( 10.729 12.955 -1.715) 16.908 8.838 ( -17.539 -12.360 4.517) 21.927 9.275 ( -3.543 -0.026 -5.392) 6.452 10.135 ( -11.089 -5.622 3.446) 12.902 10.367 ( -7.779 -0.607 3.299) 8.471 10.594 ( -5.522 -17.359 3.172) 18.490 12.149 ( 11.482 -5.322 -15.018) 19.640 17.445 ( 0.026 2.207 -2.963) 3.695 17.608 ( 0.199 3.320 0.898) 3.446 17.838 ( -3.884 2.215 1.710) 4.788 18.251 ( 14.552 7.151 -3.146) 16.517 20.934 ( -5.601 -5.061 6.602) 10.028 21.461 ( -2.091 -1.911 -0.768) 2.935 29.166 ( -1.102 -6.368 2.353) 6.878 29.493 ( -5.089 -5.910 -6.904) 10.416 35.776 ( 1.652 -0.056 -1.680) 2.357 35.932 ( -4.004 0.089 1.334) 4.221 36.380 ( -6.379 11.818 9.171) 16.262 39.295 ( 42.536 31.041 -41.421) 66.997 ======================= Grid point 285 (98/146) ======================= q-point: ( 0.55 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 1.444 1.917 23.215) 23.339 3.021 ( 6.596 13.238 5.536) 15.792 3.257 ( 0.413 4.865 0.033) 4.882 3.368 ( 0.300 1.278 -1.486) 1.983 3.634 ( 0.092 23.220 -0.838) 23.235 3.938 ( -16.331 12.386 -5.967) 21.348 4.287 ( 9.043 7.444 -5.022) 12.744 4.675 ( 23.021 0.353 9.069) 24.746 4.979 ( -0.958 -7.378 1.318) 7.556 5.099 ( 4.972 1.938 -0.987) 5.427 5.537 ( 11.913 11.601 3.402) 16.972 5.687 ( 10.469 16.357 4.400) 19.912 6.826 ( 21.922 -1.600 -1.713) 22.047 7.322 ( 11.015 22.419 -3.700) 25.252 7.580 ( 13.714 11.101 -1.176) 17.683 8.329 ( -27.193 -18.898 10.424) 34.716 9.150 ( -5.343 -4.169 -4.757) 8.280 9.879 ( -12.770 -4.247 -0.808) 13.482 10.231 ( -8.221 -0.927 2.086) 8.532 10.415 ( 1.366 -11.834 -3.696) 12.473 12.143 ( 2.715 -8.360 -5.313) 10.271 17.454 ( 0.095 2.182 -2.316) 3.183 17.682 ( 3.236 3.070 2.427) 5.078 17.799 ( -3.991 3.009 0.381) 5.012 18.525 ( 12.102 4.027 -2.923) 13.085 20.846 ( -3.814 -2.911 4.567) 6.624 21.415 ( -1.196 -0.837 -0.612) 1.583 29.103 ( -0.458 -4.637 -0.847) 4.736 29.350 ( -2.743 -3.661 -3.674) 5.867 35.776 ( -1.747 2.561 -2.446) 3.949 35.910 ( -1.711 2.950 2.311) 4.119 36.398 ( -7.380 6.212 9.793) 13.747 39.972 ( 32.803 13.378 -28.135) 45.239 ======================= Grid point 286 (99/146) ======================= q-point: ( 0.64 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( -4.865 -0.785 19.798) 20.402 3.151 ( 3.962 -1.851 -3.316) 5.488 3.309 ( -0.666 -4.812 0.549) 4.889 3.372 ( -1.028 8.259 6.966) 10.853 3.792 ( -14.014 22.451 -6.807) 27.327 3.863 ( -5.807 26.718 -0.518) 27.347 4.356 ( 0.569 0.996 -5.653) 5.768 4.805 ( -3.138 -5.384 -3.790) 7.293 5.043 ( -0.231 5.341 6.112) 8.121 5.280 ( 16.865 -3.370 3.500) 17.551 5.757 ( 2.300 5.713 1.979) 6.469 6.062 ( 16.205 11.277 6.543) 20.799 7.174 ( 9.859 -10.230 3.950) 14.746 7.644 ( 12.401 -2.805 -3.005) 13.065 7.806 ( -13.333 9.667 5.787) 17.455 7.886 ( 6.491 6.835 -2.108) 9.659 8.988 ( -2.265 -7.951 -4.142) 9.247 9.636 ( -11.785 1.373 -4.218) 12.592 10.102 ( -7.808 1.001 2.645) 8.304 10.343 ( 5.337 -10.191 -5.926) 12.941 12.059 ( -0.481 -7.890 0.352) 7.913 17.466 ( 0.351 1.605 -1.800) 2.437 17.742 ( -3.085 2.066 3.089) 4.829 17.816 ( 3.533 3.732 0.608) 5.175 18.696 ( 6.970 0.222 -3.260) 7.698 20.786 ( -2.733 -1.954 2.746) 4.339 21.399 ( -0.072 -0.033 0.045) 0.092 29.051 ( 0.041 -3.162 -2.693) 4.154 29.290 ( 0.328 -2.429 -0.354) 2.477 35.749 ( -2.886 2.947 -2.644) 4.899 35.943 ( -3.259 9.195 2.602) 10.096 36.372 ( -4.952 1.151 9.095) 10.419 40.414 ( 24.335 2.649 -18.797) 30.863 ======================= Grid point 287 (100/146) ======================= q-point: (-0.27 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.305 ( -12.996 -5.017 15.775) 21.045 3.172 ( 3.407 -2.255 -2.471) 4.775 3.299 ( -3.129 -2.233 5.047) 6.344 3.327 ( -5.010 2.715 -0.726) 5.745 3.805 ( -10.644 13.288 -2.046) 17.148 4.001 ( -7.420 32.535 0.762) 33.379 4.316 ( -3.124 1.766 -5.321) 6.418 4.670 ( -5.156 -0.380 -6.171) 8.051 5.050 ( -3.290 -0.073 3.395) 4.728 5.463 ( 3.855 -2.339 4.766) 6.561 5.788 ( -2.219 1.085 0.266) 2.484 6.458 ( 4.753 -5.480 10.027) 12.376 6.903 ( 1.955 -16.427 7.376) 18.113 7.743 ( -10.426 13.416 3.278) 17.304 7.923 ( 1.841 -3.385 -1.398) 4.098 8.005 ( 9.741 -1.601 -6.537) 11.839 8.951 ( 7.171 -0.919 -3.265) 7.933 9.487 ( -6.260 7.128 -5.736) 11.086 10.036 ( -3.458 3.346 3.041) 5.691 10.319 ( 6.615 -9.307 -6.403) 13.091 12.007 ( 1.913 -5.368 2.197) 6.107 17.479 ( 0.573 1.094 -1.500) 1.943 17.716 ( -3.330 2.339 1.518) 4.343 17.918 ( 3.037 1.925 3.112) 4.755 18.730 ( 0.762 -2.773 -3.957) 4.892 20.741 ( -1.962 -1.415 1.962) 3.115 21.408 ( 0.722 0.294 0.372) 0.864 29.019 ( 0.871 -1.956 -2.813) 3.535 29.303 ( 3.244 -1.477 0.581) 3.612 35.713 ( -3.221 3.261 -2.467) 5.206 35.994 ( -4.692 11.500 2.665) 12.703 36.365 ( -1.159 -0.666 8.516) 8.620 40.677 ( 17.058 -2.905 -15.150) 22.999 ======================= Grid point 288 (101/146) ======================= q-point: (-0.18 0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.044 ( -17.745 -8.233 14.274) 24.216 3.107 ( -17.947 6.791 3.744) 19.551 3.210 ( 3.755 -1.197 -0.501) 3.973 3.382 ( 2.199 -2.979 0.925) 3.816 3.639 ( -12.465 4.746 -2.954) 13.661 4.200 ( -11.962 8.836 -4.075) 15.420 4.243 ( -4.184 22.625 5.820) 23.733 4.568 ( -3.692 3.371 -8.971) 10.270 4.992 ( -3.562 -1.835 3.316) 5.201 5.425 ( -4.158 -8.067 3.204) 9.624 5.719 ( -4.871 -3.479 0.950) 6.061 6.064 ( -22.879 -18.913 7.134) 30.529 7.123 ( 5.610 -14.564 2.496) 15.806 7.693 ( 11.479 -5.763 4.343) 13.559 7.777 ( -17.441 3.305 -1.960) 17.860 8.014 ( -2.796 1.810 1.376) 3.604 9.152 ( 7.219 13.898 -0.966) 15.691 9.533 ( 8.238 5.571 -8.362) 12.993 10.072 ( 1.767 2.383 2.025) 3.592 10.319 ( 5.788 -5.842 -4.994) 9.621 12.050 ( 7.166 -3.202 0.504) 7.864 17.494 ( 0.883 1.154 -1.500) 2.088 17.692 ( -2.718 1.819 1.313) 3.524 17.972 ( -0.067 -0.135 3.345) 3.348 18.638 ( -4.605 -4.090 -4.280) 7.500 20.713 ( -1.137 -1.064 2.479) 2.928 21.430 ( 1.265 0.349 0.136) 1.319 29.011 ( 1.428 -0.949 -2.464) 3.002 29.376 ( 6.221 -0.105 -0.570) 6.248 35.685 ( -2.515 3.802 -2.166) 5.047 36.031 ( -3.280 6.952 2.802) 8.182 36.399 ( -0.575 0.356 8.606) 8.633 40.789 ( 9.921 -3.882 -17.826) 20.767 ======================= Grid point 294 (102/146) ======================= q-point: ( 0.36 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 0.000 8.118 25.002) 26.287 2.119 ( 0.000 33.524 7.334) 34.317 2.683 ( 0.000 12.178 4.594) 13.015 3.044 ( 0.000 32.703 9.427) 34.034 3.179 ( 0.000 25.058 -2.847) 25.219 3.713 ( -0.000 4.490 -1.918) 4.882 4.175 ( -0.000 -5.828 -4.616) 7.435 4.501 ( 0.000 13.844 5.413) 14.864 4.604 ( 0.000 3.000 4.392) 5.319 5.064 ( -0.000 -0.716 -3.812) 3.879 5.194 ( 0.000 16.628 3.066) 16.908 5.218 ( 0.000 1.174 0.671) 1.352 6.499 ( 0.000 15.568 -0.741) 15.585 6.670 ( -0.000 0.426 -3.933) 3.956 7.097 ( 0.000 16.727 -2.503) 16.913 9.235 ( -0.000 1.789 -7.649) 7.855 9.265 ( -0.000 -3.267 -1.508) 3.598 10.424 ( -0.000 -6.742 1.569) 6.922 10.431 ( 0.000 -4.536 2.618) 5.237 10.780 ( 0.000 -28.105 16.662) 32.673 11.753 ( -0.000 9.285 -20.365) 22.382 17.430 ( -0.000 0.443 -2.873) 2.907 17.779 ( -0.000 10.228 -5.749) 11.733 17.781 ( 0.000 -2.516 2.882) 3.826 17.956 ( 0.000 9.257 1.963) 9.463 21.069 ( 0.000 -9.440 5.976) 11.172 21.510 ( -0.000 -3.351 -0.059) 3.352 29.189 ( 0.000 -9.891 4.542) 10.884 29.614 ( -0.000 -9.510 -6.254) 11.382 35.680 ( -0.000 -2.150 -0.961) 2.355 36.131 ( -0.000 -1.800 -0.057) 1.801 36.480 ( 0.000 13.379 8.336) 15.763 38.302 ( -0.000 66.720 -46.219) 81.166 ======================= Grid point 295 (103/146) ======================= q-point: ( 0.45 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -0.076 6.555 22.254) 23.199 2.665 ( 18.278 26.548 6.413) 32.864 3.008 ( 16.480 15.370 4.983) 23.079 3.249 ( 2.080 4.093 -3.918) 6.036 3.575 ( 13.448 27.390 7.377) 31.393 3.686 ( -2.516 -0.949 -4.503) 5.245 4.109 ( 2.162 -1.130 -4.247) 4.898 4.574 ( -9.540 5.492 1.283) 11.083 4.846 ( 8.751 26.177 4.965) 28.044 5.075 ( 1.457 0.684 0.139) 1.616 5.131 ( -4.920 2.566 -0.871) 5.617 5.495 ( 6.748 17.930 3.497) 19.475 6.562 ( -2.892 4.830 -2.159) 6.029 6.877 ( 14.469 17.374 -2.379) 22.735 7.278 ( 3.017 16.583 -2.138) 16.991 9.039 ( -14.762 -7.040 2.892) 16.608 9.264 ( 0.023 -0.728 -8.258) 8.290 10.243 ( -5.193 -10.407 1.032) 11.677 10.402 ( -2.116 -23.065 6.956) 24.184 10.480 ( -2.702 -17.010 3.478) 17.571 11.886 ( 7.731 9.103 -11.052) 16.272 17.431 ( 1.045 0.698 -2.375) 2.686 17.692 ( -4.305 3.230 0.307) 5.391 17.904 ( 2.037 1.279 -0.227) 2.416 18.123 ( 6.459 12.446 -1.047) 14.061 20.985 ( -3.206 -6.596 5.114) 8.941 21.466 ( -1.273 -2.435 -0.667) 2.827 29.114 ( -0.182 -8.214 2.606) 8.619 29.472 ( -3.197 -6.190 -5.491) 8.871 35.694 ( 4.010 -2.032 0.126) 4.497 36.049 ( -5.555 0.932 -1.264) 5.773 36.628 ( -2.355 9.589 8.363) 12.940 38.885 ( 22.195 45.436 -35.932) 62.034 ======================= Grid point 296 (104/146) ======================= q-point: ( 0.55 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( 1.294 4.672 19.911) 20.493 3.069 ( 2.498 9.477 -1.634) 9.937 3.339 ( 3.464 9.370 5.036) 11.187 3.376 ( 2.246 4.369 -1.491) 5.134 3.737 ( 12.753 12.224 2.166) 17.798 4.155 ( 19.218 15.825 -0.028) 24.895 4.197 ( 11.485 4.299 -1.490) 12.354 4.448 ( -11.022 10.009 -3.373) 15.266 4.948 ( -6.182 -3.448 -2.457) 7.493 5.207 ( -1.802 13.910 4.465) 14.720 5.319 ( 19.063 9.794 0.945) 21.452 5.803 ( 4.908 18.731 6.241) 20.345 6.574 ( 3.885 2.064 -2.549) 5.085 7.343 ( 14.388 23.198 -2.610) 27.422 7.494 ( 6.310 12.265 -1.462) 13.871 8.612 ( -22.520 -18.866 9.181) 30.779 9.157 ( -3.957 -4.571 -9.128) 10.949 10.057 ( -12.783 -8.085 2.069) 15.266 10.114 ( 6.130 -22.442 -0.458) 23.269 10.390 ( -3.609 -3.022 0.664) 4.753 11.984 ( 3.534 -1.095 -4.268) 5.649 17.447 ( 1.059 0.853 -2.018) 2.434 17.702 ( 0.441 4.337 1.295) 4.547 17.911 ( -3.217 3.221 0.621) 4.594 18.358 ( 9.710 6.835 -2.227) 12.081 20.896 ( -3.405 -4.278 3.719) 6.612 21.422 ( -1.145 -1.103 -0.703) 1.739 29.050 ( -0.014 -5.874 0.359) 5.885 29.344 ( -3.135 -3.638 -3.354) 5.858 35.760 ( 4.232 -0.742 0.922) 4.395 35.997 ( -2.820 5.626 -1.639) 6.503 36.660 ( -7.180 5.354 7.963) 11.984 39.482 ( 24.802 23.429 -24.421) 41.958 ======================= Grid point 297 (105/146) ======================= q-point: ( 0.64 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( -1.584 1.458 17.336) 17.469 3.087 ( 0.119 1.037 -6.453) 6.537 3.300 ( -3.011 -3.889 -0.639) 4.960 3.512 ( -0.926 7.301 8.012) 10.879 4.134 ( 5.704 21.746 -0.407) 22.485 4.259 ( -5.302 14.131 -7.224) 16.732 4.380 ( -8.050 18.448 -2.468) 20.278 4.720 ( 13.123 0.691 -0.367) 13.146 4.863 ( 15.872 -6.452 2.550) 17.323 5.286 ( -8.845 16.063 3.860) 18.740 5.682 ( 12.426 3.619 -1.726) 13.057 6.085 ( 3.399 15.781 7.988) 18.011 6.795 ( 22.082 0.367 -1.314) 22.124 7.548 ( -5.090 -3.993 0.888) 6.530 7.772 ( 10.671 8.637 -3.193) 14.095 8.155 ( -13.932 -3.242 7.543) 16.172 8.958 ( -6.065 -7.805 -6.701) 11.942 9.794 ( -8.892 -5.177 -2.745) 10.649 10.061 ( 6.342 -11.482 -1.251) 13.177 10.286 ( -6.644 -0.669 0.778) 6.723 11.965 ( 1.013 -6.388 -0.365) 6.478 17.460 ( 0.651 0.647 -1.619) 1.860 17.790 ( 3.209 4.081 2.258) 5.661 17.878 ( -5.037 4.146 0.787) 6.572 18.546 ( 8.402 1.633 -2.699) 8.975 20.824 ( -2.776 -2.828 2.238) 4.551 21.401 ( -0.347 -0.167 -0.199) 0.434 29.001 ( 0.156 -3.862 -1.188) 4.044 29.264 ( -1.141 -2.779 -0.895) 3.134 35.803 ( -0.257 1.477 -0.577) 1.606 36.062 ( 1.491 10.187 0.240) 10.299 36.588 ( -10.007 2.918 7.196) 12.666 39.931 ( 22.621 6.560 -15.706) 28.309 ======================= Grid point 298 (106/146) ======================= q-point: (-0.27 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.532 ( -9.192 -3.673 12.753) 16.144 3.076 ( 2.707 -0.847 -4.829) 5.601 3.252 ( 0.642 -2.261 1.974) 3.069 3.534 ( -5.156 2.248 5.852) 8.117 4.149 ( -15.000 11.171 -5.599) 19.523 4.376 ( 1.032 13.844 -6.158) 15.187 4.473 ( -7.583 29.382 0.057) 30.345 4.710 ( -0.097 -2.421 -1.132) 2.674 5.235 ( -2.029 10.028 -1.664) 10.365 5.317 ( 7.796 4.113 9.796) 13.178 5.798 ( 1.753 1.458 -3.526) 4.199 6.323 ( 7.538 3.816 9.166) 12.466 6.892 ( -11.423 -19.170 6.988) 23.383 7.573 ( 26.816 -0.177 -3.975) 27.110 7.805 ( -3.100 -14.077 -3.832) 14.915 8.157 ( -6.763 18.108 4.605) 19.870 8.820 ( 2.668 -2.180 -5.279) 6.304 9.622 ( -5.393 -1.457 -5.130) 7.584 10.078 ( 6.349 -6.872 -2.074) 9.584 10.171 ( -6.771 1.478 1.676) 7.130 11.918 ( 1.568 -7.220 1.472) 7.534 17.468 ( 0.649 0.462 -1.206) 1.446 17.833 ( -4.822 3.874 -0.094) 6.186 17.898 ( 3.162 2.405 3.749) 5.463 18.641 ( 4.294 -1.494 -3.163) 5.538 20.768 ( -2.048 -1.918 1.444) 3.156 21.402 ( 0.358 0.114 0.169) 0.412 28.969 ( 0.699 -2.338 -1.693) 2.970 29.240 ( 1.540 -2.609 0.416) 3.058 35.788 ( -2.671 2.786 -1.785) 4.253 36.214 ( 0.008 14.223 1.388) 14.290 36.471 ( -8.810 0.152 6.777) 11.116 40.237 ( 19.725 -2.885 -11.704) 23.117 ======================= Grid point 299 (107/146) ======================= q-point: (-0.18 0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.315 ( -15.057 -7.649 9.907) 19.580 3.114 ( 4.314 -1.806 -1.142) 4.814 3.279 ( 2.851 -2.212 2.908) 4.635 3.482 ( -7.509 5.827 4.740) 10.621 3.909 ( -18.363 3.864 -2.573) 18.941 4.455 ( -4.096 14.826 -5.627) 16.379 4.623 ( -4.418 15.767 -4.312) 16.933 4.692 ( -5.827 12.565 0.742) 13.870 5.169 ( -14.316 14.621 2.024) 20.563 5.422 ( -2.711 -8.582 4.189) 9.927 5.762 ( -3.982 -1.838 -2.320) 4.962 6.222 ( -12.951 -21.967 9.916) 27.361 6.868 ( 14.696 2.037 6.262) 16.104 7.437 ( -4.940 -27.088 -2.462) 27.644 7.954 ( 10.074 0.817 -4.427) 11.034 8.170 ( -11.773 11.119 3.549) 16.578 9.025 ( 18.411 12.349 -4.519) 22.625 9.516 ( -2.760 0.270 -5.737) 6.373 10.035 ( -0.310 -6.799 -0.706) 6.842 10.197 ( 3.602 3.741 0.704) 5.240 11.907 ( 4.385 -6.128 1.563) 7.696 17.482 ( 0.927 0.882 -0.923) 1.578 17.786 ( -4.482 2.488 0.282) 5.134 17.971 ( 1.645 -0.138 2.954) 3.384 18.634 ( -0.911 -1.942 -3.238) 3.884 20.732 ( -1.206 -1.370 1.681) 2.482 21.414 ( 0.831 0.007 0.062) 0.834 28.964 ( 1.520 -0.893 -1.609) 2.387 29.269 ( 4.435 -2.004 0.130) 4.869 35.762 ( -2.737 3.711 -1.945) 5.005 36.256 ( -10.870 8.278 2.545) 13.898 36.435 ( 1.246 0.901 5.701) 5.904 40.441 ( 15.385 -3.619 -12.901) 20.402 ======================= Grid point 306 (108/146) ======================= q-point: ( 0.45 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 0.000 7.303 19.169) 20.513 2.751 ( 0.000 24.818 3.153) 25.017 2.978 ( 0.000 10.228 8.457) 13.271 3.237 ( -0.000 1.184 -4.646) 4.795 3.629 ( -0.000 -3.553 -5.522) 6.566 3.823 ( 0.000 22.672 8.220) 24.116 4.010 ( -0.000 -2.968 -9.444) 9.900 4.690 ( 0.000 -2.936 8.313) 8.816 4.936 ( -0.000 3.724 -2.210) 4.330 5.233 ( 0.000 30.225 4.360) 30.538 5.291 ( 0.000 6.986 -0.941) 7.049 5.604 ( 0.000 22.043 -0.305) 22.045 6.737 ( 0.000 12.282 -2.261) 12.488 6.849 ( 0.000 19.717 -0.670) 19.728 7.415 ( 0.000 17.192 -1.909) 17.298 9.169 ( -0.000 -5.238 -0.738) 5.289 9.192 ( -0.000 -0.271 -8.913) 8.917 9.888 ( -0.000 -51.867 6.985) 52.336 10.341 ( -0.000 -6.402 1.062) 6.490 10.382 ( 0.000 -9.443 2.246) 9.706 11.937 ( -0.000 13.967 -3.670) 14.442 17.417 ( -0.000 0.672 -1.566) 1.704 17.761 ( 0.000 -2.096 1.884) 2.818 17.857 ( -0.000 5.363 -5.452) 7.648 18.233 ( 0.000 13.951 2.110) 14.110 20.968 ( 0.000 -6.298 3.561) 7.235 21.450 ( -0.000 -2.035 -0.806) 2.189 29.051 ( 0.000 -6.837 2.166) 7.172 29.423 ( -0.000 -4.417 -3.912) 5.900 35.640 ( 0.000 -1.425 0.393) 1.478 36.069 ( -0.000 -3.347 -1.648) 3.731 36.739 ( 0.000 4.670 3.133) 5.623 39.037 ( -0.000 47.129 -23.351) 52.596 ======================= Grid point 307 (109/146) ======================= q-point: ( 0.55 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -1.458 5.686 15.854) 16.905 3.101 ( 4.032 11.711 -4.145) 13.061 3.293 ( 13.088 7.449 3.039) 15.362 3.304 ( 14.954 8.394 3.896) 17.586 3.550 ( 5.041 -5.866 -0.940) 7.792 3.981 ( 6.416 1.000 -7.136) 9.649 4.108 ( 6.457 11.835 2.519) 13.715 4.675 ( -2.018 0.620 4.200) 4.701 5.020 ( 6.831 1.197 1.096) 7.021 5.220 ( -12.524 11.182 -3.608) 17.173 5.501 ( -1.767 19.699 2.850) 19.982 5.913 ( 6.885 22.048 0.693) 23.108 6.733 ( -10.805 17.409 -0.291) 20.492 7.261 ( 16.614 20.582 -1.645) 26.502 7.582 ( 1.011 15.285 -1.256) 15.370 8.822 ( -21.044 -23.857 1.121) 31.832 9.081 ( -0.896 -7.905 -10.451) 13.135 9.666 ( 14.119 -28.463 7.089) 32.554 10.200 ( -7.925 -5.141 1.953) 9.646 10.341 ( 1.983 -6.877 -0.310) 7.164 12.010 ( -2.997 6.368 -0.740) 7.077 17.427 ( 0.967 0.733 -0.997) 1.570 17.742 ( -0.346 1.288 0.786) 1.548 17.918 ( 3.087 2.767 -3.978) 5.746 18.372 ( 0.260 11.029 2.051) 11.221 20.910 ( -1.725 -4.957 2.214) 5.697 21.424 ( -0.652 -0.963 -0.777) 1.399 29.003 ( -0.177 -4.568 1.462) 4.799 29.349 ( -2.488 -2.443 -2.512) 4.297 35.673 ( 4.413 -0.906 1.314) 4.693 36.038 ( 1.086 0.142 -2.412) 2.648 36.762 ( -0.599 -0.905 0.463) 1.180 39.424 ( 5.743 34.781 -12.197) 37.302 ======================= Grid point 308 (110/146) ======================= q-point: ( 0.64 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -0.688 1.737 12.793) 12.929 3.085 ( -2.411 1.911 -8.862) 9.381 3.316 ( -3.531 -3.470 -1.859) 5.288 3.608 ( 2.321 6.385 4.151) 7.962 3.989 ( 29.127 4.383 8.841) 30.753 4.162 ( 12.857 3.203 -4.490) 13.990 4.379 ( 16.993 6.627 -1.103) 18.273 4.695 ( -1.402 4.844 -0.161) 5.045 4.993 ( -16.293 16.186 -4.052) 23.321 5.354 ( 19.595 3.679 0.273) 19.939 5.605 ( -3.877 9.816 2.496) 10.845 6.218 ( 5.442 16.784 1.197) 17.685 6.744 ( -8.477 19.097 0.623) 20.903 7.599 ( -0.349 -3.662 -1.804) 4.097 7.712 ( 2.987 11.842 -0.094) 12.213 8.299 ( -8.748 -13.381 1.374) 16.046 8.913 ( -2.655 -10.546 -6.239) 12.537 9.680 ( 6.459 -15.208 3.567) 16.904 10.029 ( -7.446 -1.142 0.936) 7.591 10.308 ( 1.201 -5.227 -0.400) 5.378 11.961 ( -4.889 -0.386 -0.101) 4.905 17.446 ( 0.820 0.470 -0.601) 1.120 17.788 ( 2.316 2.775 1.074) 3.770 17.955 ( 0.266 2.145 -2.319) 3.170 18.480 ( 1.769 6.018 0.815) 6.325 20.843 ( -2.055 -3.482 1.077) 4.184 21.405 ( -0.473 -0.109 -0.417) 0.640 28.967 ( -0.438 -2.873 0.629) 2.973 29.272 ( -2.831 -1.570 -1.198) 3.452 35.762 ( 4.899 -0.705 1.612) 5.205 36.107 ( 3.993 7.521 -2.278) 8.815 36.715 ( -1.890 -3.879 0.510) 4.345 39.743 ( 5.744 18.615 -5.459) 20.231 ======================= Grid point 309 (111/146) ======================= q-point: ( 0.73 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.663 ( -4.742 -5.001 7.238) 9.994 3.027 ( -0.344 1.004 -6.201) 6.291 3.248 ( -1.091 -1.278 0.851) 1.884 3.619 ( -2.670 -1.234 2.428) 3.814 4.308 ( 2.739 3.431 -1.408) 4.611 4.446 ( 10.058 9.143 1.824) 13.715 4.632 ( -3.024 -4.664 -2.275) 6.006 4.859 ( 27.759 4.052 4.432) 28.401 4.946 ( -11.431 28.259 -5.136) 30.913 5.610 ( -4.736 4.728 2.126) 7.021 5.720 ( 11.814 6.583 -1.311) 13.588 6.407 ( -2.071 3.461 2.928) 4.984 6.882 ( 6.324 13.836 0.340) 15.217 7.264 ( -7.725 -16.127 0.792) 17.900 7.721 ( -5.656 -12.337 -1.996) 13.718 8.371 ( 5.841 16.092 2.101) 17.248 8.748 ( -2.029 -7.797 -3.740) 8.882 9.583 ( -2.541 -10.158 -0.152) 10.472 9.997 ( 1.891 2.764 0.232) 3.357 10.259 ( -2.458 -3.056 0.094) 3.923 11.868 ( -2.771 -3.879 0.250) 4.774 17.458 ( 0.510 0.411 -0.344) 0.740 17.862 ( 2.221 1.749 0.390) 2.854 17.952 ( -1.838 2.024 0.175) 2.740 18.561 ( 2.834 2.062 -0.551) 3.548 20.785 ( -1.752 -2.346 0.452) 2.962 21.400 ( -0.029 0.142 -0.052) 0.154 28.940 ( -0.214 -1.606 -0.128) 1.626 29.216 ( -1.272 -1.593 -0.170) 2.046 35.815 ( 1.068 0.044 0.216) 1.091 36.280 ( 5.053 10.918 -0.579) 12.044 36.634 ( -4.364 -3.113 1.533) 5.575 39.951 ( 7.802 6.398 -3.132) 10.564 ======================= Grid point 310 (112/146) ======================= q-point: (-0.18 0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( -9.743 -9.510 3.650) 14.096 3.040 ( 2.503 0.431 -0.681) 2.630 3.245 ( 0.743 -0.627 0.946) 1.357 3.567 ( -1.949 -2.882 1.624) 3.840 4.281 ( -13.209 7.678 3.644) 15.707 4.527 ( 0.707 2.946 -6.670) 7.326 4.652 ( 5.704 0.265 0.558) 5.737 4.997 ( -10.013 24.754 -6.661) 27.521 5.321 ( 12.092 -2.095 5.504) 13.450 5.564 ( -6.738 3.051 2.613) 7.844 5.841 ( -3.194 8.604 -2.558) 9.527 6.165 ( -6.782 -24.481 5.365) 25.964 6.956 ( -10.464 19.918 5.941) 23.270 7.307 ( -13.389 -28.814 -1.965) 31.833 7.537 ( 32.792 0.790 -5.015) 33.182 8.495 ( -12.885 4.263 4.091) 14.175 8.810 ( 15.925 9.556 -5.320) 19.319 9.468 ( 0.470 -5.444 -1.610) 5.697 10.060 ( -2.707 3.748 -0.672) 4.672 10.190 ( 0.279 -1.955 1.100) 2.260 11.811 ( 0.934 -4.340 0.725) 4.498 17.473 ( 0.788 1.013 -0.257) 1.309 17.864 ( -2.635 -0.122 -0.917) 2.793 17.962 ( 0.637 0.135 2.124) 2.221 18.610 ( 1.436 1.262 -1.310) 2.317 20.743 ( -1.121 -1.617 0.603) 2.058 21.404 ( 0.304 -0.024 0.011) 0.305 28.932 ( 0.731 -0.119 -0.548) 0.921 29.200 ( 1.377 -1.493 0.174) 2.038 35.817 ( -1.112 1.637 -0.732) 2.110 36.438 ( 2.894 4.626 1.353) 5.622 36.505 ( -9.304 -1.424 1.733) 9.570 40.142 ( 11.508 4.084 -4.842) 13.136 ======================= Grid point 318 (113/146) ======================= q-point: ( 0.55 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( 0.000 3.563 10.478) 11.067 3.186 ( 0.000 13.051 4.210) 13.713 3.188 ( -0.000 0.081 -5.710) 5.710 3.227 ( 0.000 9.242 6.007) 11.023 3.459 ( -0.000 -5.421 -4.823) 7.256 3.872 ( -0.000 -0.079 -11.417) 11.417 4.183 ( 0.000 6.181 4.546) 7.673 4.641 ( 0.000 -10.099 9.044) 13.557 5.011 ( 0.000 6.283 -0.121) 6.284 5.452 ( 0.000 9.184 -1.882) 9.375 5.668 ( 0.000 9.219 1.842) 9.401 6.091 ( 0.000 30.009 -6.015) 30.605 7.162 ( 0.000 28.240 2.876) 28.386 7.226 ( 0.000 18.129 -0.986) 18.156 7.714 ( 0.000 13.739 -0.740) 13.759 8.601 ( -0.000 -44.596 -15.942) 47.360 9.052 ( -0.000 -5.853 0.266) 5.859 9.338 ( 0.000 -13.063 12.746) 18.251 10.209 ( -0.000 -6.731 -0.703) 6.767 10.272 ( 0.000 -4.069 2.260) 4.654 12.103 ( 0.000 3.841 0.544) 3.880 17.424 ( -0.000 0.988 -0.366) 1.053 17.737 ( 0.000 -1.662 0.726) 1.814 17.908 ( -0.000 5.880 -5.804) 8.262 18.498 ( 0.000 8.972 3.919) 9.791 20.884 ( -0.000 -4.560 0.803) 4.630 21.418 ( -0.000 -0.417 -0.756) 0.864 28.980 ( 0.000 -2.675 2.107) 3.405 29.344 ( -0.000 -1.093 -1.707) 2.027 35.633 ( 0.000 -0.359 1.361) 1.408 35.979 ( -0.000 -3.181 -2.376) 3.971 36.729 ( -0.000 -2.873 -5.363) 6.084 39.712 ( 0.000 32.806 -0.464) 32.810 ======================= Grid point 319 (114/146) ======================= q-point: ( 0.64 0.55 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( -1.497 -2.098 4.520) 5.203 3.116 ( -3.713 2.458 -6.933) 8.240 3.326 ( -1.177 -2.170 -0.984) 2.658 3.493 ( 16.888 -3.858 3.640) 17.702 3.625 ( 19.788 15.409 2.291) 25.184 3.907 ( 13.187 0.847 -5.190) 14.196 4.255 ( 3.547 1.660 1.103) 4.069 4.650 ( 6.161 -7.346 5.814) 11.213 5.076 ( 2.190 2.204 0.930) 3.243 5.452 ( -7.574 12.651 -4.253) 15.346 5.724 ( -1.428 3.655 2.143) 4.471 6.345 ( -0.757 24.934 -7.676) 26.100 7.211 ( -13.479 21.495 2.410) 25.486 7.558 ( 2.712 8.117 -0.537) 8.575 7.820 ( -1.529 7.605 1.061) 7.830 8.107 ( 4.759 -29.261 -9.251) 31.056 8.887 ( -8.105 -6.512 1.188) 10.465 9.435 ( 11.398 -8.772 7.537) 16.238 10.151 ( -2.382 -2.271 0.876) 3.406 10.210 ( -1.818 -4.934 0.712) 5.306 12.070 ( -5.820 0.211 -0.243) 5.829 17.438 ( 0.556 0.830 0.104) 1.005 17.754 ( 3.158 -0.813 0.643) 3.324 17.944 ( 0.846 4.696 -5.318) 7.145 18.571 ( -2.049 5.475 3.995) 7.080 20.836 ( -0.933 -3.487 -0.207) 3.616 21.410 ( -0.327 0.131 -0.546) 0.649 28.965 ( -0.793 -1.479 2.050) 2.649 29.307 ( -2.576 -0.231 -1.106) 2.813 35.678 ( 4.289 -0.566 1.748) 4.666 36.021 ( 8.359 0.878 -2.223) 8.694 36.656 ( -0.415 -4.569 -6.605) 8.042 39.975 ( -4.391 23.048 5.946) 24.204 ======================= Grid point 320 (115/146) ======================= q-point: (-0.27 -0.45 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.659 ( -1.487 -9.433 -2.116) 9.781 3.053 ( -3.262 3.278 -3.261) 5.659 3.270 ( -2.204 0.016 -0.419) 2.244 3.616 ( 2.292 -3.415 -4.056) 5.777 4.064 ( 22.183 -4.644 5.413) 23.301 4.289 ( 13.261 6.597 4.626) 15.517 4.480 ( 22.641 6.615 -0.984) 23.608 4.696 ( -0.095 -1.214 0.714) 1.411 5.218 ( 12.927 2.554 0.629) 13.192 5.451 ( -0.521 8.882 -7.182) 11.435 5.738 ( -1.057 2.064 3.919) 4.553 6.454 ( -3.944 11.170 -7.139) 13.831 6.988 ( -12.110 -16.091 -4.784) 20.699 7.503 ( -12.579 18.841 4.498) 23.097 7.758 ( -10.596 -9.220 1.957) 14.182 8.235 ( 19.061 3.068 -4.960) 19.933 8.747 ( -4.198 -0.449 3.538) 5.509 9.539 ( 3.142 -5.717 5.204) 8.345 10.048 ( -6.079 1.228 1.590) 6.403 10.196 ( 3.859 -4.138 -1.428) 5.835 11.938 ( -7.478 -1.412 -1.022) 7.679 17.456 ( 0.404 0.692 0.421) 0.906 17.820 ( 4.241 -0.787 0.922) 4.410 17.965 ( 0.161 2.665 -4.151) 4.936 18.591 ( -1.841 2.648 2.994) 4.400 20.785 ( -1.152 -2.458 -0.723) 2.809 21.405 ( -0.286 0.352 -0.229) 0.508 28.945 ( -1.219 -0.667 1.376) 1.956 29.248 ( -3.340 0.087 -0.616) 3.398 35.761 ( 4.592 -1.050 1.609) 4.978 36.237 ( 11.635 6.714 -1.481) 13.515 36.569 ( 0.798 -6.727 -5.296) 8.598 40.082 ( -7.388 13.936 7.545) 17.485 ======================= Grid point 330 (116/146) ======================= q-point: (-0.36 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.687 ( -0.000 -8.987 -6.515) 11.101 3.169 ( -0.000 2.226 -0.932) 2.413 3.243 ( 0.000 -6.857 5.595) 8.850 3.379 ( -0.000 1.058 -1.088) 1.518 3.573 ( 0.000 17.370 -1.162) 17.409 3.751 ( -0.000 -2.368 -8.257) 8.590 4.251 ( 0.000 -1.040 2.393) 2.609 4.535 ( 0.000 -8.853 9.029) 12.645 5.099 ( -0.000 1.628 -0.994) 1.907 5.562 ( -0.000 3.687 -2.978) 4.740 5.764 ( 0.000 0.814 1.337) 1.565 6.605 ( -0.000 29.186 -13.074) 31.980 7.493 ( 0.000 8.673 -1.553) 8.811 7.578 ( -0.000 -39.020 -11.250) 40.610 7.748 ( 0.000 20.179 8.885) 22.049 7.911 ( 0.000 5.505 0.676) 5.547 8.972 ( 0.000 -2.320 1.466) 2.745 9.258 ( 0.000 -6.462 8.565) 10.729 10.083 ( -0.000 -3.741 -2.393) 4.440 10.274 ( 0.000 -0.033 5.317) 5.317 12.115 ( -0.000 -1.249 -1.257) 1.773 17.444 ( 0.000 0.926 0.463) 1.036 17.710 ( -0.000 -1.255 -0.254) 1.281 17.963 ( -0.000 4.943 -4.982) 7.018 18.654 ( 0.000 2.049 4.841) 5.257 20.808 ( -0.000 -2.864 -1.185) 3.099 21.413 ( -0.000 0.433 -0.531) 0.685 28.976 ( 0.000 -0.589 2.758) 2.821 29.329 ( -0.000 0.766 -0.817) 1.120 35.642 ( 0.000 -0.622 1.542) 1.663 35.918 ( -0.000 -0.109 -2.075) 2.078 36.588 ( -0.000 -2.481 -9.090) 9.422 40.286 ( 0.000 18.227 12.813) 22.280 ======================= Grid point 331 (117/146) ======================= q-point: (-0.27 -0.36 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.519 ( -0.138 -14.065 -10.609) 17.617 3.149 ( -3.890 3.400 -0.201) 5.170 3.312 ( 5.279 -1.678 0.874) 5.608 3.371 ( 5.245 -4.729 -3.689) 7.968 3.790 ( 10.209 -4.595 -0.161) 11.196 4.002 ( 28.656 13.115 1.073) 31.533 4.265 ( 4.576 -1.041 0.990) 4.796 4.571 ( 6.761 -6.105 6.452) 11.163 5.082 ( 0.124 -1.904 -1.075) 2.190 5.540 ( -2.748 0.893 -4.638) 5.464 5.771 ( 0.038 -0.701 1.968) 2.089 6.647 ( -8.249 0.406 -13.410) 15.749 7.016 ( -16.393 -7.097 -6.818) 19.120 7.787 ( 6.658 -3.490 -1.083) 7.595 7.892 ( 5.875 0.399 3.936) 7.083 7.912 ( -4.125 9.482 2.486) 10.635 8.894 ( -5.761 6.058 3.916) 9.232 9.389 ( 10.270 -2.578 6.527) 12.439 10.082 ( 3.753 -1.417 -2.653) 4.810 10.226 ( -8.718 1.258 5.223) 10.240 12.040 ( -5.811 -0.850 -1.985) 6.199 17.461 ( 0.405 0.883 0.899) 1.324 17.731 ( 3.777 -1.407 -0.530) 4.065 17.978 ( -0.325 3.320 -4.273) 5.421 18.662 ( -2.148 -0.837 4.569) 5.117 20.770 ( -0.540 -2.149 -1.724) 2.807 21.413 ( -0.254 0.663 -0.336) 0.786 28.976 ( -1.331 -0.024 2.555) 2.881 29.311 ( -2.903 1.647 -0.506) 3.376 35.680 ( 4.078 -0.974 1.731) 4.536 36.028 ( 12.205 1.654 -1.746) 12.440 36.506 ( -1.510 -1.703 -8.981) 9.265 40.434 ( -8.516 12.311 15.124) 21.279 ======================= Grid point 342 (118/146) ======================= q-point: (-0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.293 ( -0.000 -17.363 -15.023) 22.960 3.084 ( -0.000 -11.570 0.325) 11.574 3.217 ( 0.000 2.006 1.097) 2.286 3.457 ( 0.000 6.928 -1.089) 7.013 3.538 ( -0.000 -12.276 -0.260) 12.278 3.897 ( -0.000 16.195 -5.735) 17.181 4.210 ( 0.000 -6.374 2.829) 6.974 4.502 ( 0.000 -4.265 9.596) 10.501 5.051 ( -0.000 -3.573 -2.837) 4.562 5.530 ( -0.000 -3.095 -3.593) 4.742 5.757 ( -0.000 -2.259 0.091) 2.261 6.470 ( -0.000 -29.491 -10.858) 31.426 7.338 ( -0.000 23.363 -10.348) 25.552 7.492 ( -0.000 -7.097 -1.577) 7.270 7.934 ( 0.000 -4.188 1.039) 4.315 7.989 ( 0.000 -4.148 6.080) 7.361 9.007 ( 0.000 3.634 2.265) 4.282 9.360 ( 0.000 9.404 8.668) 12.789 10.035 ( -0.000 2.114 -3.398) 4.002 10.356 ( 0.000 1.060 7.149) 7.227 12.084 ( -0.000 1.401 -1.864) 2.331 17.470 ( 0.000 0.973 1.096) 1.466 17.682 ( -0.000 -1.010 -0.932) 1.374 17.985 ( -0.000 1.745 -4.062) 4.421 18.680 ( 0.000 -4.270 4.893) 6.494 20.745 ( -0.000 -1.706 -2.379) 2.928 21.422 ( -0.000 1.009 -0.308) 1.055 29.006 ( 0.000 0.335 3.061) 3.079 29.361 ( 0.000 3.277 0.013) 3.277 35.638 ( 0.000 -0.886 1.423) 1.677 35.934 ( -0.000 3.212 -1.743) 3.655 36.459 ( -0.000 -0.806 -10.106) 10.138 40.703 ( 0.000 7.903 18.758) 20.355 ======================= Grid point 403 (119/146) ======================= q-point: ( 0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( 0.000 -0.000 20.412) 20.412 0.994 ( 0.000 -0.000 20.412) 20.412 1.942 ( 0.000 -0.000 36.877) 36.877 2.298 ( -0.000 0.000 -0.749) 0.749 2.298 ( -0.000 0.000 -0.749) 0.749 3.737 ( 0.000 -0.000 0.729) 0.729 4.340 ( 0.000 -0.000 1.615) 1.615 4.619 ( 0.000 -0.000 0.972) 0.972 4.619 ( 0.000 -0.000 0.972) 0.972 4.939 ( -0.000 0.000 -17.236) 17.236 5.197 ( 0.000 -0.000 0.437) 0.437 5.197 ( 0.000 -0.000 0.437) 0.437 6.186 ( -0.000 0.000 -0.924) 0.924 6.680 ( -0.000 0.000 -3.429) 3.429 6.680 ( -0.000 0.000 -3.429) 3.429 9.335 ( -0.000 0.000 -1.999) 1.999 9.335 ( -0.000 0.000 -1.999) 1.999 10.133 ( -0.000 0.000 -0.821) 0.821 10.500 ( 0.000 -0.000 3.655) 3.655 10.500 ( 0.000 -0.000 3.655) 3.655 12.191 ( 0.000 -0.000 0.717) 0.717 17.424 ( -0.000 0.000 -3.213) 3.213 17.424 ( -0.000 0.000 -3.213) 3.213 17.852 ( 0.000 -0.000 2.898) 2.898 17.852 ( 0.000 -0.000 2.898) 2.898 21.400 ( -0.000 0.000 -2.774) 2.774 21.664 ( 0.000 -0.000 1.423) 1.423 29.478 ( 0.000 -0.000 1.141) 1.141 30.079 ( -0.000 0.000 -0.498) 0.498 35.758 ( -0.000 0.000 -2.833) 2.833 35.758 ( -0.000 0.000 -2.833) 2.833 36.124 ( 0.000 -0.000 2.247) 2.247 36.124 ( 0.000 -0.000 2.247) 2.247 ======================= Grid point 404 (120/146) ======================= q-point: ( 0.36 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 30.007 17.324 16.261) 38.275 1.736 ( 32.655 18.853 16.263) 41.065 2.290 ( 22.292 12.870 26.573) 36.995 2.344 ( 7.096 4.097 -3.093) 8.758 2.637 ( 24.694 14.257 -0.798) 28.526 3.685 ( -4.452 -2.571 1.330) 5.311 4.303 ( -4.601 -2.656 0.985) 5.403 4.600 ( -14.709 -8.492 -6.967) 18.358 4.657 ( 5.894 3.403 0.736) 6.845 4.705 ( 4.008 2.314 0.530) 4.658 5.179 ( -0.620 -0.358 0.709) 1.008 5.217 ( 0.543 0.314 -0.441) 0.767 6.260 ( 6.836 3.947 -0.853) 7.939 6.731 ( 3.121 1.802 -4.442) 5.720 6.758 ( 8.874 5.123 -2.687) 10.593 9.185 ( -7.140 -4.122 -4.118) 9.215 9.318 ( -0.822 -0.475 -1.925) 2.146 10.358 ( 0.116 0.067 3.423) 3.426 10.480 ( -2.940 -1.697 3.476) 4.859 10.737 ( 20.221 11.674 1.619) 23.405 12.071 ( -5.135 -2.965 -9.409) 11.122 17.404 ( 0.072 0.042 -2.604) 2.606 17.494 ( 4.834 2.791 -2.774) 6.233 17.865 ( -0.918 -0.530 2.230) 2.469 17.882 ( 4.169 2.407 1.512) 5.046 21.274 ( -9.338 -5.391 1.866) 10.942 21.591 ( -4.738 -2.735 1.802) 5.760 29.408 ( -5.773 -3.333 4.100) 7.826 29.859 ( -13.360 -7.713 -2.890) 15.695 35.758 ( 0.387 0.224 -3.049) 3.082 36.040 ( 7.928 4.577 2.345) 9.450 36.081 ( -3.103 -1.792 2.623) 4.441 36.959 ( 71.376 41.209 -27.546) 86.899 ======================= Grid point 405 (121/146) ======================= q-point: ( 0.45 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 5.498 3.174 26.977) 27.714 2.305 ( 26.019 15.022 14.021) 33.154 2.591 ( 17.139 9.895 -4.874) 20.382 3.099 ( 20.423 11.791 -3.502) 23.841 3.317 ( 38.787 22.394 1.314) 44.806 3.588 ( -3.889 -2.246 1.903) 4.878 4.127 ( -10.025 -5.788 -1.596) 11.685 4.436 ( 3.198 1.847 5.735) 6.821 4.843 ( 8.168 4.716 0.099) 9.432 4.885 ( 14.581 8.418 -0.293) 16.839 5.165 ( -1.615 -0.932 1.185) 2.209 5.237 ( 2.110 1.218 -0.090) 2.439 6.485 ( 12.953 7.479 -0.544) 14.967 6.765 ( 2.984 1.723 -4.844) 5.944 7.023 ( 14.461 8.349 -1.376) 16.755 9.003 ( -8.849 -5.109 -0.529) 10.232 9.275 ( -2.185 -1.262 -1.832) 3.118 10.267 ( -8.627 -4.981 4.722) 11.024 10.404 ( -5.144 -2.970 3.202) 6.747 10.868 ( -11.990 -6.923 8.102) 16.041 12.054 ( 10.679 6.166 -21.472) 24.761 17.401 ( 0.654 0.378 -1.939) 2.081 17.563 ( 2.263 1.307 0.509) 2.663 17.837 ( -2.205 -1.273 1.514) 2.962 18.090 ( 13.128 7.579 -2.322) 15.335 21.075 ( -8.812 -5.088 5.551) 11.591 21.501 ( -3.572 -2.062 0.087) 4.125 29.293 ( -6.117 -3.532 4.540) 8.396 29.567 ( -9.007 -5.200 -7.430) 12.781 35.745 ( -0.118 -0.068 -3.066) 3.069 36.015 ( -3.841 -2.218 2.894) 5.296 36.227 ( 5.713 3.299 8.894) 11.074 38.374 ( 63.265 36.526 -39.492) 83.043 ======================= Grid point 406 (122/146) ======================= q-point: ( 0.55 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( 2.054 1.186 24.424) 24.539 2.783 ( 14.754 8.518 6.324) 18.173 3.084 ( 22.255 12.849 0.991) 25.717 3.237 ( 0.902 0.521 -8.193) 8.259 3.500 ( -4.263 -2.461 -0.157) 4.925 3.866 ( -10.948 -6.321 -3.682) 13.167 4.062 ( 22.023 12.715 -3.199) 25.631 4.696 ( 11.405 6.585 10.625) 16.921 5.022 ( 2.758 1.592 -5.032) 5.955 5.137 ( 2.682 1.548 5.529) 6.338 5.320 ( 14.475 8.357 2.163) 16.854 5.392 ( 18.054 10.424 1.666) 20.913 6.825 ( 16.203 9.355 0.091) 18.710 6.895 ( 13.112 7.570 -5.906) 16.252 7.372 ( 15.918 9.190 -0.560) 18.389 8.700 ( -21.158 -12.216 8.573) 25.892 9.197 ( -3.832 -2.213 -1.809) 4.781 10.004 ( -15.205 -8.778 0.679) 17.570 10.284 ( -6.630 -3.828 3.047) 8.240 10.573 ( -10.010 -5.779 -2.712) 11.873 12.169 ( 4.871 2.813 -11.373) 12.688 17.413 ( 1.081 0.624 -1.341) 1.833 17.636 ( 3.887 2.244 1.873) 4.863 17.788 ( -2.493 -1.439 0.942) 3.029 18.391 ( 13.380 7.725 -3.320) 15.802 20.936 ( -5.926 -3.421 4.917) 8.426 21.433 ( -2.116 -1.222 -0.441) 2.483 29.178 ( -4.836 -2.792 -0.195) 5.587 29.387 ( -4.026 -2.325 -4.694) 6.607 35.723 ( -0.339 -0.196 -3.028) 3.053 35.943 ( -3.680 -2.124 3.142) 5.284 36.366 ( 1.429 0.825 11.742) 11.857 39.413 ( 44.571 25.733 -31.700) 60.445 ======================= Grid point 407 (123/146) ======================= q-point: ( 0.64 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( -2.222 -1.283 20.555) 20.715 3.144 ( 14.371 8.297 5.274) 17.412 3.202 ( 0.274 0.158 -6.057) 6.065 3.400 ( -3.614 -2.086 -0.409) 4.193 3.474 ( 9.438 5.449 -2.892) 11.275 3.622 ( -7.037 -4.063 -0.136) 8.126 4.303 ( 3.830 2.211 -4.281) 6.155 4.888 ( -7.562 -4.366 -6.358) 10.801 4.968 ( 7.309 4.220 4.255) 9.452 5.343 ( 8.252 4.764 4.791) 10.665 5.638 ( 10.835 6.255 7.226) 14.448 5.843 ( 19.202 11.086 3.045) 22.381 7.192 ( 14.877 8.589 0.958) 17.205 7.349 ( 27.350 15.790 -6.770) 32.298 7.711 ( 13.144 7.589 -0.540) 15.187 8.112 ( -33.805 -19.517 13.175) 41.198 9.089 ( -4.415 -2.549 -1.937) 5.453 9.658 ( -12.667 -7.314 -6.474) 15.996 10.144 ( -6.638 -3.832 3.130) 8.279 10.422 ( -2.049 -1.183 -6.414) 6.836 12.156 ( -2.051 -1.184 -2.619) 3.531 17.433 ( 1.192 0.688 -0.946) 1.670 17.739 ( -2.033 -1.174 0.646) 2.434 17.757 ( 5.321 3.072 2.868) 6.780 18.629 ( 8.483 4.898 -3.699) 10.470 20.845 ( -4.044 -2.335 3.170) 5.644 21.402 ( -0.519 -0.300 0.058) 0.603 29.082 ( -2.558 -1.477 -3.433) 4.529 29.319 ( -1.132 -0.654 -0.628) 1.450 35.700 ( -0.377 -0.218 -2.901) 2.934 35.887 ( -2.362 -1.364 3.247) 4.240 36.419 ( -1.622 -0.937 11.370) 11.524 40.110 ( 29.131 16.819 -22.214) 40.311 ======================= Grid point 408 (124/146) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( -9.260 -5.346 16.689) 19.821 3.195 ( 1.191 0.688 -3.458) 3.722 3.309 ( -8.115 -4.685 -1.594) 9.505 3.365 ( 1.097 0.633 0.669) 1.433 3.542 ( 14.107 8.145 1.578) 16.366 3.661 ( -0.467 -0.270 3.138) 3.184 4.300 ( -1.196 -0.690 -4.195) 4.417 4.672 ( -7.080 -4.088 -8.462) 11.766 5.070 ( 0.649 0.375 2.903) 2.999 5.504 ( 3.270 1.888 4.340) 5.752 5.770 ( 0.999 0.577 1.038) 1.552 6.404 ( 22.979 13.267 11.523) 28.928 7.397 ( -30.459 -17.586 11.407) 36.975 7.466 ( 7.286 4.206 1.759) 8.595 7.889 ( 18.653 10.769 -8.719) 23.236 7.925 ( 5.224 3.016 -1.002) 6.115 9.001 ( -1.667 -0.963 -2.197) 2.921 9.386 ( -6.674 -3.853 -7.420) 10.698 10.037 ( -3.586 -2.070 3.356) 5.330 10.375 ( 0.541 0.312 -7.428) 7.454 12.091 ( -2.508 -1.448 1.670) 3.343 17.454 ( 1.004 0.580 -0.843) 1.433 17.703 ( -1.378 -0.796 0.644) 1.717 17.892 ( 4.515 2.607 3.908) 6.516 18.728 ( 1.986 1.147 -4.433) 4.991 20.782 ( -2.696 -1.557 2.121) 3.767 21.405 ( 0.441 0.254 0.471) 0.694 29.027 ( -0.758 -0.438 -3.504) 3.612 29.317 ( 0.854 0.493 0.670) 1.192 35.671 ( -1.027 -0.593 -2.187) 2.488 35.881 ( 0.565 0.326 2.616) 2.696 36.432 ( -1.668 -0.963 10.198) 10.378 40.528 ( 16.747 9.669 -17.333) 25.969 ======================= Grid point 415 (125/146) ======================= q-point: ( 0.36 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 0.000 29.729 13.422) 32.619 1.848 ( 0.000 35.970 17.090) 39.823 2.430 ( 0.000 21.702 18.744) 28.677 2.438 ( 0.000 12.024 -1.130) 12.077 2.550 ( 0.000 26.744 2.898) 26.900 3.709 ( 0.000 -2.743 1.602) 3.177 4.303 ( -0.000 -6.124 0.287) 6.130 4.556 ( -0.000 -12.841 -9.470) 15.956 4.572 ( 0.000 -0.039 2.242) 2.243 4.823 ( 0.000 13.745 -0.373) 13.750 5.163 ( -0.000 -2.621 0.099) 2.623 5.215 ( 0.000 0.348 0.475) 0.589 6.257 ( 0.000 8.146 -0.806) 8.186 6.656 ( -0.000 0.455 -3.397) 3.427 6.787 ( -0.000 12.148 -3.076) 12.532 9.205 ( -0.000 -4.088 -4.756) 6.271 9.302 ( -0.000 -1.377 -1.487) 2.027 10.515 ( 0.000 -2.338 2.433) 3.374 10.515 ( 0.000 -2.357 2.523) 3.453 10.636 ( 0.000 36.454 0.914) 36.466 11.940 ( -0.000 -24.637 -4.323) 25.013 17.404 ( -0.000 0.598 -2.679) 2.745 17.504 ( -0.000 10.997 -3.498) 11.540 17.846 ( 0.000 -2.301 2.609) 3.479 17.893 ( 0.000 0.993 1.986) 2.220 21.284 ( -0.000 -8.462 0.746) 8.494 21.603 ( 0.000 -5.434 1.680) 5.687 29.414 ( 0.000 -7.782 3.908) 8.708 29.845 ( -0.000 -16.699 -2.470) 16.880 35.709 ( -0.000 -1.438 -1.518) 2.091 36.156 ( 0.000 -0.454 0.670) 0.809 36.224 ( 0.000 16.390 5.146) 17.178 36.646 ( -0.000 68.636 -24.299) 72.810 ======================= Grid point 416 (126/146) ======================= q-point: ( 0.45 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 24.647 27.443 11.424) 38.615 2.242 ( 5.648 7.635 21.538) 23.539 2.621 ( 4.401 23.646 -2.296) 24.162 2.915 ( 15.369 24.706 -3.167) 29.268 3.043 ( 20.442 28.170 7.403) 35.584 3.658 ( -3.891 -0.839 1.328) 4.196 4.216 ( -2.310 -7.393 0.288) 7.751 4.436 ( -3.622 3.628 -1.372) 5.307 4.599 ( 6.601 -0.015 -0.647) 6.633 4.982 ( 2.098 13.962 -0.395) 14.124 5.135 ( -0.334 -3.837 -0.030) 3.851 5.259 ( 2.829 5.467 1.622) 6.366 6.404 ( 5.748 10.300 -0.756) 11.820 6.691 ( 5.053 1.206 -3.149) 6.075 6.954 ( 5.639 14.445 -2.151) 15.655 9.095 ( -6.234 -1.137 -2.413) 6.781 9.272 ( -0.768 -2.314 -2.441) 3.450 10.373 ( -7.357 -4.427 2.440) 8.926 10.505 ( -3.479 -0.592 2.765) 4.483 10.999 ( -4.204 -0.135 12.145) 12.853 11.713 ( 12.181 -9.927 -18.524) 24.292 17.399 ( 0.149 1.196 -2.138) 2.454 17.587 ( -1.073 7.052 -0.955) 7.197 17.894 ( -1.988 1.130 1.503) 2.736 17.935 ( 9.445 4.219 -0.336) 10.350 21.158 ( -5.174 -7.853 3.237) 9.946 21.530 ( -2.738 -4.090 0.615) 4.960 29.327 ( -2.532 -9.385 5.221) 11.033 29.599 ( -7.000 -10.773 -5.998) 14.179 35.725 ( 2.822 -0.798 -1.085) 3.127 36.038 ( -6.711 -0.877 0.281) 6.774 36.406 ( -2.066 16.751 8.177) 18.754 37.656 ( 45.375 55.977 -31.636) 78.697 ======================= Grid point 417 (127/146) ======================= q-point: ( 0.55 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.466 ( 4.534 1.503 20.830) 21.370 2.787 ( 10.823 18.065 6.845) 22.143 3.003 ( 10.795 29.026 -1.450) 31.002 3.191 ( 5.092 7.707 -6.741) 11.436 3.572 ( -3.538 0.909 -0.167) 3.657 3.782 ( 26.072 20.632 -0.523) 33.252 4.080 ( -12.921 3.639 -1.729) 13.535 4.479 ( 12.207 -6.531 5.684) 14.966 4.913 ( 14.812 12.421 0.116) 19.331 5.060 ( 0.440 -5.958 0.360) 5.985 5.167 ( 8.719 8.685 -1.304) 12.375 5.455 ( 4.212 17.929 4.355) 18.925 6.569 ( 8.511 -0.508 -1.844) 8.723 6.890 ( 9.639 18.397 -2.893) 20.970 7.232 ( 11.510 12.653 -0.756) 17.122 8.918 ( -12.715 -7.168 5.746) 15.686 9.200 ( -1.823 -4.181 -4.204) 6.203 10.187 ( -11.346 -6.790 3.139) 13.590 10.414 ( -8.090 -0.983 2.615) 8.559 10.632 ( -14.030 -22.657 1.469) 26.690 11.930 ( 15.653 2.930 -12.361) 20.159 17.410 ( 0.407 1.713 -1.576) 2.363 17.630 ( 1.023 3.457 1.789) 4.025 17.860 ( -4.318 2.262 1.234) 5.028 18.203 ( 14.060 7.062 -2.950) 16.008 21.016 ( -5.459 -5.547 3.810) 8.666 21.453 ( -2.314 -2.321 -0.252) 3.287 29.200 ( -3.688 -8.470 1.673) 9.388 29.399 ( -4.079 -3.980 -4.848) 7.482 35.749 ( -0.523 2.308 -1.781) 2.961 35.956 ( -1.260 -2.714 1.826) 3.506 36.538 ( -5.198 11.507 10.454) 16.393 38.748 ( 45.160 35.673 -28.118) 64.052 ======================= Grid point 418 (128/146) ======================= q-point: ( 0.64 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.632 ( 1.224 0.055 18.385) 18.426 3.023 ( 5.539 3.254 -5.254) 8.299 3.279 ( 1.207 17.600 2.582) 17.829 3.359 ( 0.944 1.442 0.243) 1.740 3.620 ( 0.453 22.725 -1.131) 22.757 3.855 ( -16.866 9.846 -3.675) 19.872 4.222 ( 8.281 7.074 -3.511) 11.443 4.753 ( 16.043 -4.095 0.913) 16.583 5.034 ( 1.407 0.131 5.034) 5.228 5.081 ( 7.796 -1.698 -0.716) 8.011 5.561 ( 15.782 8.728 -0.201) 18.036 5.779 ( 8.078 19.743 6.876) 22.413 6.792 ( 23.076 -1.137 -2.587) 23.249 7.272 ( 10.032 22.918 -2.478) 25.140 7.567 ( 13.692 10.326 -0.437) 17.154 8.513 ( -25.430 -18.807 12.954) 34.179 9.080 ( -3.203 -7.127 -4.114) 8.831 9.849 ( -17.829 -4.473 -3.226) 18.662 10.254 ( -5.935 -4.339 0.436) 7.365 10.356 ( -2.362 -9.050 -3.082) 9.848 12.067 ( 6.172 -3.612 -4.195) 8.291 17.428 ( 0.520 1.607 -1.116) 2.025 17.722 ( 4.095 3.478 2.326) 5.854 17.813 ( -4.749 2.884 1.593) 5.780 18.473 ( 11.910 4.283 -3.587) 13.155 20.903 ( -4.299 -3.799 2.672) 6.329 21.410 ( -0.886 -0.810 -0.029) 1.200 29.077 ( -2.389 -4.591 -2.425) 5.715 29.314 ( -0.985 -2.551 -0.866) 2.869 35.737 ( -2.731 3.728 -2.524) 5.266 35.950 ( -0.616 1.466 2.833) 3.249 36.562 ( -6.893 4.183 10.699) 13.397 39.588 ( 35.929 18.845 -20.101) 45.278 ======================= Grid point 419 (129/146) ======================= q-point: ( 0.73 0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.667 ( -5.772 -2.849 13.212) 14.696 3.082 ( 5.604 -2.208 -3.419) 6.926 3.318 ( -0.015 -3.560 0.531) 3.600 3.481 ( -4.631 7.986 5.403) 10.697 3.687 ( -8.688 25.618 -6.061) 27.721 3.861 ( -5.572 21.846 0.816) 22.560 4.288 ( -0.112 1.084 -3.158) 3.341 4.735 ( -6.156 -2.286 -5.031) 8.273 5.084 ( -1.173 4.491 0.246) 4.648 5.366 ( 17.273 -2.514 6.396) 18.590 5.756 ( 3.471 1.980 -1.567) 4.293 6.199 ( 17.863 12.844 10.090) 24.205 7.220 ( 18.195 -4.563 1.498) 18.818 7.584 ( 11.750 3.172 -3.587) 12.688 7.841 ( 7.265 4.975 -1.484) 8.929 7.950 ( -23.837 -1.976 9.780) 25.841 8.927 ( -1.083 -9.644 -3.506) 10.319 9.550 ( -13.091 2.953 -6.765) 15.029 10.139 ( -6.068 0.073 1.983) 6.384 10.256 ( 2.769 -8.317 -4.850) 10.018 12.065 ( 1.620 -6.134 0.369) 6.355 17.446 ( 0.601 1.115 -0.873) 1.539 17.762 ( -3.551 2.716 -0.128) 4.473 17.862 ( 4.334 3.341 4.791) 7.273 18.637 ( 6.521 0.465 -4.193) 7.767 20.821 ( -2.978 -2.512 1.680) 4.243 21.402 ( 0.211 -0.047 0.390) 0.445 29.005 ( -0.567 -2.270 -2.960) 3.773 29.293 ( 1.104 -2.159 0.643) 2.509 35.710 ( -2.952 3.354 -2.345) 5.046 35.983 ( -3.030 8.340 2.527) 9.227 36.523 ( -4.919 -0.793 9.758) 10.957 40.145 ( 25.314 6.337 -14.978) 30.089 ======================= Grid point 427 (130/146) ======================= q-point: ( 0.45 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 0.000 29.565 8.285) 30.704 2.406 ( 0.000 7.179 20.768) 21.974 2.722 ( 0.000 16.912 -0.204) 16.913 3.031 ( -0.000 21.655 -7.756) 23.002 3.264 ( 0.000 33.403 9.275) 34.667 3.682 ( -0.000 -1.977 -2.014) 2.822 4.112 ( -0.000 -10.166 -3.011) 10.603 4.541 ( 0.000 21.471 0.333) 21.473 4.682 ( 0.000 5.651 5.345) 7.779 4.998 ( -0.000 2.892 -4.466) 5.321 5.222 ( -0.000 0.486 -0.246) 0.544 5.231 ( 0.000 12.849 1.595) 12.947 6.488 ( 0.000 15.630 -0.617) 15.642 6.629 ( -0.000 0.508 -1.126) 1.236 7.058 ( 0.000 17.159 -2.416) 17.328 9.130 ( -0.000 1.113 -5.724) 5.831 9.247 ( -0.000 -3.072 -0.759) 3.164 10.432 ( -0.000 -7.858 -0.642) 7.884 10.462 ( 0.000 -5.023 1.199) 5.164 11.028 ( 0.000 -37.603 13.947) 40.106 11.491 ( -0.000 22.446 -12.103) 25.501 17.394 ( -0.000 0.745 -1.724) 1.878 17.695 ( -0.000 9.544 -4.857) 10.709 17.820 ( 0.000 -2.695 2.051) 3.387 17.991 ( 0.000 9.014 2.272) 9.295 21.133 ( 0.000 -8.235 2.459) 8.594 21.512 ( -0.000 -4.543 0.126) 4.545 29.266 ( 0.000 -11.993 5.411) 13.157 29.522 ( -0.000 -9.330 -5.540) 10.851 35.672 ( -0.000 -1.489 -0.026) 1.490 36.121 ( -0.000 -2.619 -1.193) 2.878 36.579 ( 0.000 12.868 3.112) 13.239 37.767 ( -0.000 67.014 -21.846) 70.484 ======================= Grid point 428 (131/146) ======================= q-point: ( 0.55 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.554 ( 0.318 4.535 17.989) 18.554 2.750 ( 17.229 21.151 3.731) 27.534 3.040 ( 12.982 19.108 -1.637) 23.159 3.175 ( 5.674 9.361 -4.673) 11.902 3.620 ( -1.105 -2.400 -3.628) 4.488 3.687 ( 9.292 27.288 6.391) 29.526 4.060 ( 6.988 -7.744 -1.770) 10.580 4.583 ( -15.305 7.276 -0.447) 16.952 4.893 ( 9.051 23.441 1.438) 25.168 5.081 ( -3.574 3.784 0.182) 5.208 5.121 ( 0.650 3.397 0.143) 3.462 5.528 ( 9.697 17.540 0.586) 20.050 6.539 ( -3.605 4.522 -0.564) 5.810 6.853 ( 13.756 17.742 -0.686) 22.461 7.248 ( 3.467 16.771 -1.656) 17.205 9.074 ( -6.786 -1.147 0.796) 6.928 9.148 ( -3.368 -7.483 -5.583) 9.925 10.248 ( -4.048 -11.734 -0.449) 12.421 10.452 ( 1.272 -7.916 0.625) 8.042 10.568 ( -9.670 -36.479 5.965) 38.207 11.769 ( 6.061 17.634 -3.522) 18.976 17.403 ( 0.904 1.052 -1.136) 1.793 17.686 ( -2.695 3.929 -1.116) 4.893 17.893 ( 4.847 -0.940 -0.986) 5.035 18.128 ( 2.597 13.354 1.416) 13.678 21.041 ( -2.813 -6.919 2.146) 7.771 21.458 ( -1.349 -2.988 -0.408) 3.304 29.160 ( -1.582 -10.436 3.214) 11.034 29.398 ( -2.999 -4.231 -3.932) 6.508 35.703 ( 4.344 -1.223 0.940) 4.610 36.022 ( -5.457 -0.011 -2.068) 5.836 36.718 ( 1.452 6.619 2.200) 7.125 38.484 ( 19.890 52.268 -14.559) 57.789 ======================= Grid point 429 (132/146) ======================= q-point: ( 0.64 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.699 ( 1.866 2.040 15.122) 15.373 2.969 ( 0.953 4.901 -9.673) 10.886 3.354 ( 0.499 1.661 -0.444) 1.790 3.427 ( 7.734 14.039 3.855) 16.486 3.745 ( 11.701 19.407 -0.559) 22.668 4.130 ( 6.263 7.639 -1.097) 9.939 4.222 ( 17.691 12.188 1.868) 21.564 4.404 ( -6.922 5.636 -1.915) 9.129 4.919 ( -4.861 -5.573 -1.057) 7.470 5.259 ( 0.172 11.530 2.030) 11.708 5.324 ( 15.478 13.428 -0.127) 20.491 5.873 ( 8.219 18.601 2.487) 20.487 6.544 ( 2.763 2.481 -1.098) 3.873 7.314 ( 13.773 23.241 -0.997) 27.034 7.477 ( 6.771 12.235 -0.588) 13.996 8.736 ( -18.411 -21.386 5.713) 28.792 9.035 ( -1.780 -5.322 -5.588) 7.919 10.083 ( -16.334 -12.966 1.210) 20.890 10.104 ( 3.233 -16.879 -0.752) 17.202 10.397 ( -2.890 -3.744 0.275) 4.738 11.937 ( 3.366 3.222 -1.575) 4.918 17.426 ( 0.811 1.166 -0.677) 1.573 17.716 ( 1.638 4.076 0.422) 4.413 17.919 ( -1.204 1.520 0.335) 1.968 18.333 ( 7.248 8.492 -0.882) 11.200 20.936 ( -3.297 -5.161 1.330) 6.267 21.415 ( -0.891 -1.184 -0.255) 1.504 29.055 ( -1.992 -5.923 0.192) 6.252 29.307 ( -2.079 -2.604 -1.250) 3.559 35.774 ( 2.482 0.698 0.576) 2.642 35.975 ( -0.389 3.816 -0.893) 3.938 36.754 ( -3.427 1.490 3.437) 5.077 39.213 ( 22.637 31.101 -9.145) 39.539 ======================= Grid point 430 (133/146) ======================= q-point: ( 0.73 0.45 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.766 ( -2.183 -1.413 5.769) 6.328 2.982 ( 2.955 0.669 -2.228) 3.761 3.301 ( -1.670 -3.622 0.446) 4.013 3.613 ( 0.397 5.514 3.769) 6.691 4.097 ( -0.962 24.453 -4.097) 24.813 4.158 ( -7.367 15.687 -4.739) 17.967 4.366 ( -4.845 17.543 0.350) 18.203 4.704 ( 6.841 -0.347 -1.130) 6.942 4.924 ( 23.767 -7.380 4.588) 25.305 5.336 ( -8.898 18.285 2.394) 20.476 5.647 ( 11.149 2.211 -2.680) 11.677 6.188 ( 6.328 15.036 4.741) 16.989 6.768 ( 23.393 1.375 -2.008) 23.520 7.568 ( -4.151 -0.354 1.777) 4.529 7.730 ( 9.983 6.978 -2.093) 12.358 8.264 ( -13.094 -10.022 5.504) 17.383 8.883 ( -5.429 -7.832 -2.207) 9.782 9.740 ( -11.917 -4.555 -3.939) 13.352 10.044 ( 3.945 -8.527 -0.967) 9.445 10.299 ( -5.977 -1.105 0.739) 6.123 11.961 ( 1.977 -4.848 -0.128) 5.238 17.444 ( 0.417 0.893 -0.426) 1.073 17.801 ( 2.305 3.694 -0.396) 4.372 17.912 ( -2.151 3.077 2.986) 4.797 18.506 ( 6.838 2.871 -2.275) 7.757 20.847 ( -2.645 -3.502 0.652) 4.437 21.401 ( -0.026 -0.230 0.147) 0.274 28.982 ( -1.187 -2.846 -1.173) 3.299 29.259 ( -0.202 -2.672 0.300) 2.696 35.787 ( -2.219 2.905 -1.416) 3.920 36.076 ( 3.645 8.447 1.553) 9.331 36.683 ( -7.142 -0.631 4.480) 8.454 39.753 ( 19.989 12.211 -6.500) 24.309 ======================= Grid point 439 (134/146) ======================= q-point: ( 0.55 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 0.000 3.941 13.080) 13.661 2.800 ( 0.000 21.279 2.918) 21.478 3.085 ( 0.000 16.245 4.551) 16.870 3.132 ( -0.000 2.864 -8.033) 8.529 3.549 ( -0.000 -5.868 -4.003) 7.104 3.882 ( -0.000 -7.636 -6.252) 9.869 3.941 ( 0.000 22.934 6.252) 23.771 4.817 ( 0.000 -1.391 7.820) 7.943 4.891 ( -0.000 5.592 -3.489) 6.592 5.265 ( -0.000 6.512 -2.454) 6.959 5.294 ( 0.000 29.048 3.285) 29.233 5.557 ( -0.000 20.591 -5.475) 21.306 6.739 ( 0.000 12.880 2.467) 13.114 6.838 ( 0.000 19.566 -0.670) 19.578 7.388 ( 0.000 17.780 -1.478) 17.841 9.027 ( -0.000 -8.417 -11.408) 14.177 9.164 ( -0.000 -4.956 0.158) 4.959 9.979 ( -0.000 -39.523 3.914) 39.717 10.345 ( -0.000 -6.937 -0.560) 6.959 10.436 ( 0.000 -14.296 4.608) 15.021 11.928 ( 0.000 16.080 2.543) 16.280 17.400 ( -0.000 1.114 -0.576) 1.254 17.766 ( -0.000 5.162 -5.772) 7.744 17.784 ( 0.000 -2.556 1.096) 2.781 18.279 ( 0.000 14.380 3.517) 14.804 21.002 ( -0.000 -6.859 0.769) 6.902 21.438 ( -0.000 -2.310 -0.633) 2.395 29.096 ( 0.000 -8.299 3.464) 8.993 29.371 ( -0.000 -2.892 -2.553) 3.858 35.654 ( 0.000 -0.967 1.333) 1.647 36.036 ( -0.000 -3.725 -2.554) 4.517 36.712 ( -0.000 2.405 -6.565) 6.992 38.853 ( 0.000 53.579 -0.142) 53.579 ======================= Grid point 440 (135/146) ======================= q-point: ( 0.64 0.55 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -0.061 1.498 6.597) 6.765 2.990 ( -2.196 7.218 -6.833) 10.179 3.306 ( 18.148 13.137 -0.494) 22.409 3.355 ( 3.707 2.726 1.465) 4.829 3.581 ( 17.702 3.026 3.773) 18.351 3.866 ( 10.571 -4.707 -5.372) 12.758 4.167 ( 3.141 11.101 3.810) 12.150 4.731 ( -7.835 4.467 2.870) 9.464 5.042 ( 8.810 1.538 1.617) 9.088 5.144 ( -14.481 10.431 -5.887) 18.793 5.541 ( -1.357 18.424 2.119) 18.595 5.877 ( 10.968 19.484 -4.942) 22.899 6.751 ( -11.802 19.077 2.345) 22.555 7.249 ( 15.695 20.062 0.312) 25.474 7.567 ( 1.443 16.230 -0.512) 16.302 8.718 ( -8.224 -29.455 -12.426) 33.010 9.027 ( -6.111 -5.580 2.015) 8.517 9.775 ( 8.442 -23.454 6.262) 25.702 10.235 ( -7.041 -6.285 2.332) 9.722 10.336 ( 0.509 -7.170 -0.110) 7.189 12.019 ( -4.178 6.568 1.900) 8.013 17.419 ( 0.907 1.119 -0.005) 1.440 17.745 ( -0.361 3.122 -0.561) 3.193 17.854 ( 5.165 0.078 -3.719) 6.365 18.417 ( -1.363 11.898 3.467) 12.468 20.926 ( -1.512 -5.657 -0.205) 5.859 21.413 ( -0.475 -0.995 -0.492) 1.208 29.036 ( -1.269 -4.916 2.573) 5.692 29.318 ( -2.172 -1.645 -1.273) 3.007 35.700 ( 4.807 -0.709 2.092) 5.290 35.996 ( 0.953 0.211 -2.925) 3.084 36.707 ( 3.418 -3.316 -7.102) 8.551 39.378 ( 2.364 40.560 5.982) 41.066 ======================= Grid point 451 (136/146) ======================= q-point: (-0.36 -0.36 -0.73) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.764 ( -0.000 -2.221 -6.593) 6.958 3.125 ( 0.000 1.969 1.017) 2.216 3.195 ( 0.000 18.766 -1.385) 18.817 3.365 ( 0.000 2.129 9.216) 9.458 3.410 ( -0.000 -4.349 -1.650) 4.652 3.707 ( -0.000 -0.738 -9.130) 9.160 4.244 ( 0.000 4.448 3.553) 5.693 4.775 ( 0.000 -9.554 8.024) 12.477 5.005 ( 0.000 7.226 -0.991) 7.294 5.410 ( -0.000 9.316 -3.570) 9.977 5.689 ( 0.000 9.131 0.213) 9.134 5.955 ( -0.000 27.654 -10.025) 29.415 7.209 ( 0.000 17.751 -1.153) 17.789 7.241 ( 0.000 30.429 6.589) 31.134 7.707 ( 0.000 14.579 -0.115) 14.579 8.344 ( -0.000 -40.401 -16.217) 43.535 9.064 ( -0.000 -5.462 1.209) 5.594 9.526 ( 0.000 -15.817 10.531) 19.002 10.186 ( -0.000 -7.260 -2.188) 7.583 10.330 ( 0.000 -3.443 5.103) 6.156 12.121 ( 0.000 1.812 1.735) 2.508 17.423 ( 0.000 1.302 0.317) 1.340 17.743 ( -0.000 -2.125 0.080) 2.126 17.820 ( -0.000 6.164 -5.117) 8.011 18.564 ( 0.000 9.460 4.401) 10.433 20.880 ( -0.000 -5.047 -1.284) 5.207 21.407 ( -0.000 -0.385 -0.548) 0.670 29.025 ( 0.000 -3.042 3.508) 4.643 29.322 ( -0.000 -0.659 -0.942) 1.149 35.660 ( 0.000 -0.355 2.184) 2.212 35.936 ( -0.000 -2.916 -2.995) 4.180 36.597 ( -0.000 -2.948 -10.766) 11.162 39.822 ( 0.000 35.830 13.751) 38.378 ======================= Grid point 537 (137/146) ======================= q-point: ( 0.36 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.288 ( 0.000 -0.000 16.701) 16.701 1.288 ( 0.000 -0.000 16.701) 16.701 2.260 ( -0.000 0.000 -3.926) 3.926 2.260 ( -0.000 0.000 -3.926) 3.926 2.460 ( 0.000 -0.000 28.648) 28.648 3.759 ( 0.000 -0.000 2.289) 2.289 4.363 ( 0.000 -0.000 1.246) 1.246 4.641 ( 0.000 -0.000 1.677) 1.677 4.641 ( 0.000 -0.000 1.677) 1.677 4.653 ( -0.000 0.000 -18.728) 18.728 5.199 ( -0.000 0.000 -0.087) 0.087 5.199 ( 0.000 0.000 -0.087) 0.087 6.173 ( -0.000 0.000 -0.721) 0.721 6.631 ( -0.000 0.000 -2.738) 2.738 6.631 ( -0.000 0.000 -2.738) 2.738 9.309 ( -0.000 0.000 -1.370) 1.370 9.309 ( -0.000 0.000 -1.370) 1.370 10.122 ( -0.000 0.000 -0.655) 0.655 10.550 ( 0.000 -0.000 2.642) 2.642 10.550 ( 0.000 -0.000 2.642) 2.642 12.201 ( 0.000 -0.000 0.554) 0.554 17.382 ( -0.000 0.000 -2.106) 2.106 17.382 ( -0.000 0.000 -2.106) 2.106 17.889 ( 0.000 -0.000 1.863) 1.863 17.889 ( 0.000 -0.000 1.863) 1.863 21.363 ( -0.000 0.000 -1.881) 1.881 21.682 ( 0.000 -0.000 0.850) 0.850 29.495 ( 0.000 -0.000 0.894) 0.894 30.072 ( -0.000 0.000 -0.404) 0.404 35.721 ( -0.000 0.000 -1.881) 1.881 35.721 ( -0.000 0.000 -1.881) 1.881 36.153 ( 0.000 -0.000 1.433) 1.433 36.153 ( 0.000 -0.000 1.433) 1.433 ======================= Grid point 538 (138/146) ======================= q-point: ( 0.45 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 27.911 16.114 11.276) 34.144 1.952 ( 38.412 22.177 12.050) 45.962 2.288 ( 6.778 3.913 -3.127) 8.428 2.571 ( 20.460 11.812 -3.989) 23.959 2.692 ( 13.075 7.549 19.322) 24.521 3.718 ( -4.288 -2.476 2.889) 5.733 4.314 ( -5.701 -3.292 0.418) 6.596 4.449 ( -5.673 -3.275 -11.123) 12.909 4.686 ( 5.433 3.137 3.051) 6.976 4.701 ( 3.144 1.815 -1.090) 3.790 5.191 ( 0.014 0.008 0.846) 0.846 5.208 ( 0.302 0.174 -0.739) 0.817 6.249 ( 6.914 3.992 -0.549) 8.003 6.666 ( 2.460 1.420 -3.606) 4.590 6.726 ( 9.574 5.528 -1.259) 11.127 9.143 ( -7.569 -4.370 -1.492) 8.866 9.293 ( -0.896 -0.517 -1.198) 1.582 10.415 ( 2.742 1.583 3.839) 4.977 10.526 ( -2.884 -1.665 2.368) 4.086 10.739 ( 24.685 14.252 -1.165) 28.527 11.965 ( -17.241 -9.954 -4.626) 20.438 17.373 ( 0.263 0.152 -1.409) 1.442 17.461 ( 6.162 3.557 -1.443) 7.259 17.890 ( -1.181 -0.682 0.958) 1.667 17.905 ( 2.304 1.330 1.243) 2.936 21.285 ( -5.797 -3.347 0.075) 6.695 21.615 ( -5.079 -2.932 1.250) 5.996 29.457 ( -3.409 -1.968 2.175) 4.497 29.823 ( -16.964 -9.794 -1.670) 19.660 35.718 ( 0.091 0.053 -2.023) 2.026 36.093 ( 14.540 8.394 4.651) 17.421 36.118 ( -2.664 -1.538 2.077) 3.712 36.638 ( 50.468 29.138 -15.328) 60.258 ======================= Grid point 539 (139/146) ======================= q-point: ( 0.55 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 25.644 14.806 -4.604) 29.967 2.517 ( 16.731 9.659 9.533) 21.543 2.555 ( 7.296 4.212 18.932) 20.722 2.979 ( 15.117 8.728 -10.652) 20.449 3.357 ( 34.423 19.874 2.674) 39.838 3.620 ( -5.129 -2.961 2.078) 6.277 4.102 ( -11.477 -6.626 -1.519) 13.339 4.503 ( 13.712 7.916 2.921) 16.100 4.822 ( 7.835 4.523 -2.752) 9.456 4.889 ( 11.834 6.832 1.280) 13.724 5.188 ( -1.121 -0.647 1.611) 2.067 5.239 ( 3.860 2.229 0.359) 4.471 6.480 ( 13.221 7.633 -0.141) 15.267 6.691 ( 2.291 1.323 -4.390) 5.125 7.013 ( 14.873 8.587 0.110) 17.174 9.014 ( -4.865 -2.809 1.775) 5.892 9.252 ( -2.308 -1.332 -1.074) 2.873 10.342 ( -8.510 -4.914 4.606) 10.853 10.446 ( -5.044 -2.912 2.120) 6.198 10.996 ( -18.415 -10.632 8.350) 22.844 11.734 ( 13.625 7.866 -19.356) 24.944 17.379 ( 0.797 0.460 -0.799) 1.219 17.584 ( 3.928 2.268 2.178) 5.031 17.850 ( -2.339 -1.350 0.219) 2.710 18.057 ( 11.188 6.460 -2.015) 13.076 21.134 ( -7.283 -4.205 2.314) 8.723 21.506 ( -4.418 -2.550 0.452) 5.121 29.365 ( -7.948 -4.589 4.663) 10.294 29.456 ( -9.514 -5.493 -6.699) 12.867 35.704 ( -0.366 -0.211 -2.136) 2.177 36.058 ( -3.512 -2.028 2.650) 4.845 36.386 ( 8.127 4.692 11.024) 14.477 37.880 ( 60.283 34.804 -24.122) 73.670 ======================= Grid point 540 (140/146) ======================= q-point: ( 0.64 0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.717 ( 1.434 0.828 12.582) 12.690 2.829 ( 15.329 8.850 -0.197) 17.701 3.101 ( 2.739 1.582 -6.718) 7.425 3.108 ( 20.590 11.888 1.170) 23.804 3.508 ( -5.174 -2.987 1.404) 6.137 3.832 ( -10.562 -6.098 0.040) 12.196 4.015 ( 20.232 11.681 -3.478) 23.620 4.822 ( 8.273 4.776 5.798) 11.174 4.930 ( 0.181 0.104 -6.664) 6.667 5.214 ( 4.841 2.795 4.136) 6.953 5.331 ( 23.432 13.529 -1.234) 27.086 5.456 ( 14.627 8.445 6.442) 18.076 6.804 ( 12.248 7.072 -5.437) 15.152 6.829 ( 16.625 9.599 0.475) 19.203 7.372 ( 15.789 9.116 0.551) 18.240 8.852 ( -14.889 -8.596 10.717) 20.259 9.174 ( -4.037 -2.331 -1.070) 4.783 10.009 ( -22.777 -13.150 -0.380) 26.303 10.325 ( -6.404 -3.698 2.057) 7.676 10.513 ( -13.408 -7.741 -4.779) 16.203 12.013 ( 11.027 6.366 -8.148) 15.116 17.399 ( 1.132 0.654 -0.419) 1.373 17.686 ( 4.051 2.339 4.366) 6.398 17.794 ( -2.448 -1.413 -0.133) 2.830 18.336 ( 13.040 7.529 -3.696) 15.505 20.992 ( -6.125 -3.536 2.159) 7.395 21.431 ( -2.129 -1.229 0.218) 2.468 29.151 ( -7.267 -4.196 -3.100) 8.945 29.350 ( -2.082 -1.202 -0.118) 2.407 35.682 ( -0.522 -0.301 -2.265) 2.344 35.992 ( -3.500 -2.021 3.062) 5.070 36.558 ( 1.510 0.872 12.130) 12.255 39.010 ( 47.388 27.359 -19.133) 57.967 ======================= Grid point 549 (141/146) ======================= q-point: ( 0.45 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.714 ( 0.000 26.266 11.536) 28.687 2.071 ( 0.000 43.962 10.187) 45.126 2.384 ( -0.000 13.581 -5.588) 14.685 2.438 ( 0.000 20.831 -3.117) 21.063 2.806 ( 0.000 13.450 15.004) 20.150 3.743 ( 0.000 -3.699 2.580) 4.510 4.309 ( -0.000 -7.780 0.449) 7.793 4.388 ( -0.000 -4.139 -10.111) 10.925 4.618 ( 0.000 1.113 3.446) 3.621 4.799 ( -0.000 10.638 -2.668) 10.968 5.173 ( 0.000 -1.225 1.100) 1.647 5.216 ( -0.000 0.671 -0.383) 0.773 6.247 ( 0.000 8.144 -0.458) 8.157 6.620 ( -0.000 0.805 -1.052) 1.324 6.744 ( 0.000 12.217 -2.266) 12.426 9.153 ( -0.000 -6.736 -2.124) 7.063 9.285 ( -0.000 -1.252 -0.678) 1.424 10.519 ( -0.000 2.155 -1.742) 2.771 10.546 ( 0.000 -2.770 1.183) 3.012 10.662 ( 0.000 35.200 2.645) 35.299 11.905 ( -0.000 -29.561 -0.535) 29.566 17.372 ( -0.000 0.555 -1.391) 1.498 17.464 ( 0.000 9.574 -1.696) 9.724 17.879 ( 0.000 -2.050 1.576) 2.586 17.915 ( 0.000 1.152 0.774) 1.388 21.286 ( -0.000 -5.807 -0.156) 5.809 21.623 ( -0.000 -5.607 0.817) 5.667 29.460 ( 0.000 -4.441 2.022) 4.880 29.816 ( -0.000 -20.282 -1.229) 20.319 35.694 ( -0.000 -0.833 -0.450) 0.947 36.158 ( -0.000 -1.396 -0.361) 1.442 36.310 ( 0.000 14.799 3.877) 15.299 36.366 ( 0.000 57.265 -10.665) 58.250 ======================= Grid point 550 (142/146) ======================= q-point: ( 0.55 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.309 ( 24.121 27.414 6.991) 37.179 2.491 ( 3.065 12.950 4.976) 14.208 2.607 ( 8.627 21.428 6.965) 24.127 2.795 ( 13.419 20.605 -10.809) 26.860 3.159 ( 14.792 25.049 4.842) 29.490 3.677 ( -3.509 -3.951 0.899) 5.360 4.225 ( -2.068 -6.336 0.686) 6.700 4.400 ( 3.126 9.223 -2.240) 9.993 4.592 ( 1.734 -0.321 -0.094) 1.766 4.971 ( 5.094 12.247 -0.563) 13.277 5.136 ( -1.683 -3.818 0.116) 4.175 5.279 ( 3.795 7.004 0.747) 8.001 6.395 ( 5.739 10.047 -0.293) 11.574 6.656 ( 3.138 2.426 -1.167) 4.134 6.929 ( 7.055 14.057 -0.851) 15.751 9.070 ( -2.597 -1.171 -0.823) 2.965 9.248 ( -1.677 -3.399 -0.724) 3.859 10.400 ( -5.138 -5.933 0.897) 7.899 10.536 ( -2.250 -1.866 1.034) 3.101 11.185 ( 2.314 17.830 11.081) 21.120 11.459 ( -1.183 -24.200 -13.256) 27.618 17.377 ( 0.409 1.033 -0.726) 1.327 17.576 ( 2.203 6.916 -0.364) 7.268 17.909 ( -0.829 0.477 0.460) 1.061 17.934 ( 5.119 4.328 0.048) 6.703 21.188 ( -3.940 -6.498 0.823) 7.643 21.539 ( -3.021 -4.947 0.338) 5.806 29.405 ( -2.037 -6.900 4.315) 8.389 29.514 ( -9.328 -14.063 -4.538) 17.475 35.714 ( 1.493 0.587 -0.375) 1.647 36.040 ( -3.985 -2.993 0.055) 4.984 36.520 ( 2.204 14.997 5.044) 15.975 37.309 ( 38.713 54.894 -12.207) 68.272 ======================= Grid point 551 (143/146) ======================= q-point: ( 0.64 0.45 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 666 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.710 ( 4.697 5.461 7.689) 10.537 2.787 ( 6.410 10.000 -6.931) 13.752 2.993 ( 11.681 26.661 1.416) 29.142 3.131 ( 8.025 15.707 0.303) 17.641 3.580 ( -3.116 -1.634 1.421) 3.795 3.760 ( 21.770 20.375 -2.812) 29.950 4.055 ( -14.407 3.308 -1.007) 14.816 4.553 ( 15.780 -10.180 3.484) 19.099 4.907 ( 14.182 16.860 -0.650) 22.041 5.072 ( 2.844 -6.236 0.972) 6.922 5.141 ( 6.724 8.736 -1.828) 11.174 5.512 ( 7.047 18.449 2.580) 19.917 6.545 ( 7.158 -1.170 -1.155) 7.344 6.857 ( 9.036 19.808 -1.237) 21.807 7.230 ( 12.310 12.040 0.547) 17.228 9.013 ( -6.345 -2.343 6.256) 9.213 9.145 ( -1.620 -9.098 -2.826) 9.664 10.229 ( -10.114 -8.279 2.040) 13.229 10.445 ( -7.523 -1.606 1.270) 7.797 10.631 ( -23.028 -27.185 -1.892) 35.678 11.785 ( 16.641 10.714 -5.615) 20.573 17.396 ( 0.553 1.450 -0.190) 1.563 17.660 ( 2.953 2.017 1.981) 4.088 17.877 ( -4.419 3.124 0.981) 5.500 18.160 ( 12.557 7.383 -2.518) 14.783 21.052 ( -4.962 -5.648 0.806) 7.561 21.453 ( -2.281 -2.676 0.166) 3.521 29.203 ( -7.603 -9.114 -1.645) 11.982 29.360 ( -1.729 -3.030 0.300) 3.501 35.723 ( -2.220 3.302 -1.536) 4.265 35.988 ( 1.135 -4.351 2.211) 5.010 36.680 ( -1.474 8.577 6.731) 11.002 38.447 ( 42.380 39.932 -9.460) 58.993 ======================= Grid point 561 (144/146) ======================= q-point: ( 0.55 0.55 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 0.000 25.977 8.337) 27.282 2.666 ( -0.000 21.984 -6.963) 23.060 2.673 ( 0.000 5.385 10.307) 11.629 2.894 ( -0.000 22.307 -6.780) 23.314 3.363 ( 0.000 33.869 2.784) 33.983 3.651 ( -0.000 -5.982 -1.920) 6.283 4.088 ( -0.000 -13.057 -0.112) 13.058 4.532 ( 0.000 23.771 -1.125) 23.798 4.762 ( 0.000 7.643 4.697) 8.971 4.931 ( -0.000 7.782 -3.847) 8.681 5.211 ( -0.000 -0.338 -1.174) 1.222 5.243 ( 0.000 8.292 0.059) 8.292 6.481 ( 0.000 15.523 -0.294) 15.526 6.638 ( 0.000 1.442 2.194) 2.625 7.026 ( 0.000 17.338 -1.539) 17.406 9.057 ( -0.000 -1.733 -3.704) 4.089 9.242 ( -0.000 -2.861 0.143) 2.865 10.403 ( -0.000 -9.048 -3.008) 9.535 10.467 ( -0.000 -5.489 -0.514) 5.513 11.113 ( -0.000 -39.247 -4.656) 39.522 11.475 ( 0.000 28.757 11.585) 31.003 17.376 ( -0.000 0.917 -0.459) 1.025 17.629 ( -0.000 7.132 -3.585) 7.982 17.844 ( 0.000 -2.757 1.003) 2.934 18.025 ( 0.000 10.642 2.079) 10.843 21.152 ( -0.000 -7.606 0.026) 7.606 21.511 ( -0.000 -5.268 -0.202) 5.272 29.356 ( 0.000 -13.266 6.028) 14.571 29.441 ( -0.000 -8.291 -4.954) 9.658 35.680 ( 0.000 -0.892 1.034) 1.365 36.095 ( -0.000 -3.413 -2.065) 3.989 36.543 ( -0.000 10.976 -7.627) 13.366 37.641 ( 0.000 67.711 5.175) 67.909 ======================= Grid point 672 (145/146) ======================= q-point: ( 0.45 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 0.000 -0.000 7.431) 7.431 1.486 ( 0.000 -0.000 7.431) 7.431 2.197 ( -0.000 0.000 -3.045) 3.045 2.197 ( -0.000 0.000 -3.045) 3.045 2.789 ( 0.000 -0.000 11.807) 11.807 3.807 ( 0.000 -0.000 3.041) 3.041 4.377 ( 0.000 -0.000 0.468) 0.468 4.403 ( -0.000 0.000 -10.781) 10.781 4.663 ( 0.000 -0.000 0.862) 0.862 4.663 ( 0.000 -0.000 0.862) 0.862 5.197 ( -0.000 0.000 -0.150) 0.150 5.197 ( -0.000 0.000 -0.150) 0.150 6.165 ( -0.000 0.000 -0.273) 0.273 6.600 ( -0.000 0.000 -1.049) 1.049 6.600 ( -0.000 0.000 -1.049) 1.049 9.294 ( -0.000 0.000 -0.481) 0.481 9.294 ( -0.000 0.000 -0.481) 0.481 10.114 ( -0.000 0.000 -0.250) 0.250 10.579 ( 0.000 -0.000 0.956) 0.956 10.579 ( 0.000 -0.000 0.956) 0.956 12.207 ( 0.000 -0.000 0.208) 0.208 17.360 ( -0.000 0.000 -0.732) 0.732 17.360 ( -0.000 0.000 -0.732) 0.732 17.909 ( 0.000 -0.000 0.641) 0.641 17.909 ( 0.000 -0.000 0.641) 0.641 21.343 ( -0.000 0.000 -0.666) 0.666 21.691 ( 0.000 -0.000 0.282) 0.282 29.505 ( 0.000 -0.000 0.339) 0.339 30.067 ( -0.000 0.000 -0.156) 0.156 35.701 ( -0.000 0.000 -0.658) 0.658 35.701 ( -0.000 0.000 -0.658) 0.658 36.168 ( 0.000 -0.000 0.490) 0.490 36.168 ( 0.000 -0.000 0.490) 0.490 ======================= Grid point 673 (146/146) ======================= q-point: ( 0.55 0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.35e-03 1.35e-03 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 1.64e-04 1.64e-04 3.43e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 24.336 14.050 -2.987) 28.259 2.102 ( 40.396 23.322 5.985) 47.027 2.293 ( 9.629 5.559 4.397) 11.956 2.467 ( 18.476 10.667 -6.691) 22.359 2.896 ( 8.178 4.722 4.236) 10.350 3.760 ( -4.519 -2.609 1.384) 5.398 4.315 ( -6.653 -3.841 -0.225) 7.686 4.319 ( -0.515 -0.297 -2.958) 3.017 4.670 ( 1.954 1.128 -2.894) 3.669 4.745 ( 6.464 3.732 4.040) 8.487 5.192 ( -0.026 -0.015 -1.220) 1.220 5.205 ( 0.529 0.306 0.884) 1.075 6.244 ( 6.998 4.040 -0.053) 8.081 6.625 ( 1.489 0.860 -1.601) 2.350 6.721 ( 10.230 5.906 0.634) 11.830 9.134 ( -7.100 -4.099 0.286) 8.204 9.282 ( -0.986 -0.569 -0.262) 1.168 10.474 ( 4.404 2.543 3.577) 6.217 10.551 ( -2.687 -1.552 0.667) 3.174 10.707 ( 26.957 15.564 -2.753) 31.249 11.916 ( -23.979 -13.844 -1.853) 27.750 17.361 ( 0.402 0.232 -0.027) 0.464 17.450 ( 7.254 4.188 0.069) 8.376 17.894 ( -1.488 -0.859 -0.354) 1.754 17.918 ( 1.398 0.807 0.369) 1.656 21.285 ( -4.620 -2.668 0.006) 5.335 21.627 ( -4.918 -2.839 0.248) 5.684 29.475 ( -2.448 -1.413 0.091) 2.828 29.808 ( -18.641 -10.762 -0.240) 21.526 35.696 ( -0.277 -0.160 -0.779) 0.843 36.145 ( -2.002 -1.156 1.296) 2.650 36.190 ( 22.779 13.151 7.998) 27.492 36.448 ( 37.035 21.382 -9.714) 43.854 =================== 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 3/43923 10.0 172.076 172.076 503.950 -0.000 0.000 0.000 3/43923 20.0 167.049 167.049 171.687 0.000 -0.000 0.000 3/43923 30.0 93.082 93.082 71.643 0.000 -0.000 0.000 3/43923 40.0 58.486 58.486 39.577 0.000 -0.000 0.000 3/43923 50.0 41.149 41.149 25.790 0.000 -0.000 0.000 3/43923 60.0 31.265 31.265 18.627 0.000 -0.000 0.000 3/43923 70.0 25.047 25.047 14.398 0.000 -0.000 0.000 3/43923 80.0 20.843 20.843 11.666 0.000 -0.000 0.000 3/43923 90.0 17.841 17.841 9.781 0.000 -0.000 0.000 3/43923 100.0 15.603 15.603 8.414 0.000 -0.000 0.000 3/43923 110.0 13.875 13.875 7.382 0.000 -0.000 0.000 3/43923 120.0 12.502 12.502 6.578 0.000 -0.000 0.000 3/43923 130.0 11.384 11.384 5.935 0.000 -0.000 0.000 3/43923 140.0 10.456 10.456 5.410 0.000 -0.000 0.000 3/43923 150.0 9.673 9.673 4.973 0.000 -0.000 0.000 3/43923 160.0 9.004 9.004 4.604 0.000 -0.000 0.000 3/43923 170.0 8.424 8.424 4.288 0.000 -0.000 0.000 3/43923 180.0 7.918 7.918 4.015 0.000 -0.000 0.000 3/43923 190.0 7.471 7.471 3.776 0.000 -0.000 0.000 3/43923 200.0 7.074 7.074 3.565 0.000 -0.000 0.000 3/43923 210.0 6.719 6.719 3.379 0.000 -0.000 0.000 3/43923 220.0 6.399 6.399 3.212 0.000 -0.000 0.000 3/43923 230.0 6.111 6.111 3.062 0.000 -0.000 0.000 3/43923 240.0 5.848 5.848 2.927 0.000 -0.000 0.000 3/43923 250.0 5.609 5.609 2.804 0.000 -0.000 0.000 3/43923 260.0 5.390 5.390 2.692 0.000 -0.000 0.000 3/43923 270.0 5.188 5.188 2.590 0.000 -0.000 0.000 3/43923 280.0 5.002 5.002 2.497 0.000 -0.000 0.000 3/43923 290.0 4.831 4.831 2.410 0.000 -0.000 0.000 3/43923 300.0 4.671 4.671 2.331 0.000 -0.000 0.000 3/43923 310.0 4.523 4.523 2.257 0.000 -0.000 0.000 3/43923 320.0 4.385 4.385 2.189 0.000 -0.000 0.000 3/43923 330.0 4.256 4.256 2.125 0.000 -0.000 0.000 3/43923 340.0 4.134 4.134 2.066 0.000 -0.000 0.000 3/43923 350.0 4.021 4.021 2.011 0.000 -0.000 0.000 3/43923 360.0 3.914 3.914 1.959 0.000 -0.000 0.000 3/43923 370.0 3.813 3.813 1.910 0.000 -0.000 0.000 3/43923 380.0 3.718 3.718 1.864 0.000 -0.000 0.000 3/43923 390.0 3.628 3.628 1.821 0.000 -0.000 0.000 3/43923 400.0 3.543 3.543 1.780 0.000 -0.000 0.000 3/43923 410.0 3.462 3.462 1.741 0.000 -0.000 0.000 3/43923 420.0 3.385 3.385 1.704 0.000 -0.000 0.000 3/43923 430.0 3.311 3.311 1.669 0.000 -0.000 0.000 3/43923 440.0 3.241 3.241 1.636 0.000 -0.000 0.000 3/43923 450.0 3.175 3.175 1.605 0.000 -0.000 0.000 3/43923 460.0 3.111 3.111 1.574 0.000 -0.000 0.000 3/43923 470.0 3.050 3.050 1.545 0.000 -0.000 0.000 3/43923 480.0 2.992 2.992 1.518 0.000 -0.000 0.000 3/43923 490.0 2.935 2.935 1.491 0.000 -0.000 0.000 3/43923 500.0 2.882 2.882 1.466 0.000 -0.000 0.000 3/43923 510.0 2.830 2.830 1.442 0.000 -0.000 0.000 3/43923 520.0 2.780 2.780 1.418 0.000 -0.000 0.000 3/43923 530.0 2.732 2.732 1.395 0.000 -0.000 0.000 3/43923 540.0 2.686 2.686 1.374 0.000 -0.000 0.000 3/43923 550.0 2.642 2.642 1.353 0.000 -0.000 0.000 3/43923 560.0 2.599 2.599 1.332 0.000 -0.000 0.000 3/43923 570.0 2.557 2.557 1.313 0.000 -0.000 0.000 3/43923 580.0 2.517 2.517 1.294 0.000 -0.000 0.000 3/43923 590.0 2.478 2.478 1.275 0.000 -0.000 0.000 3/43923 600.0 2.440 2.440 1.258 0.000 -0.000 0.000 3/43923 610.0 2.404 2.404 1.240 0.000 -0.000 0.000 3/43923 620.0 2.369 2.369 1.224 0.000 -0.000 0.000 3/43923 630.0 2.334 2.334 1.207 0.000 -0.000 0.000 3/43923 640.0 2.301 2.301 1.192 0.000 -0.000 0.000 3/43923 650.0 2.269 2.269 1.176 0.000 -0.000 0.000 3/43923 660.0 2.238 2.238 1.161 0.000 -0.000 0.000 3/43923 670.0 2.207 2.207 1.147 0.000 -0.000 0.000 3/43923 680.0 2.178 2.178 1.133 0.000 -0.000 0.000 3/43923 690.0 2.149 2.149 1.119 0.000 -0.000 0.000 3/43923 700.0 2.121 2.121 1.105 0.000 -0.000 0.000 3/43923 710.0 2.094 2.094 1.092 0.000 -0.000 0.000 3/43923 720.0 2.067 2.067 1.080 0.000 -0.000 0.000 3/43923 730.0 2.041 2.041 1.067 0.000 -0.000 0.000 3/43923 740.0 2.016 2.016 1.055 0.000 -0.000 0.000 3/43923 750.0 1.991 1.991 1.043 0.000 -0.000 0.000 3/43923 760.0 1.967 1.967 1.032 0.000 -0.000 0.000 3/43923 770.0 1.944 1.944 1.020 0.000 -0.000 0.000 3/43923 780.0 1.921 1.921 1.009 0.000 -0.000 0.000 3/43923 790.0 1.899 1.899 0.998 0.000 -0.000 0.000 3/43923 800.0 1.877 1.877 0.988 0.000 -0.000 0.000 3/43923 810.0 1.856 1.856 0.977 0.000 -0.000 0.000 3/43923 820.0 1.835 1.835 0.967 0.000 -0.000 0.000 3/43923 830.0 1.815 1.815 0.957 0.000 -0.000 0.000 3/43923 840.0 1.795 1.795 0.948 0.000 -0.000 0.000 3/43923 850.0 1.775 1.775 0.938 0.000 -0.000 0.000 3/43923 860.0 1.756 1.756 0.929 0.000 -0.000 0.000 3/43923 870.0 1.738 1.738 0.919 0.000 -0.000 0.000 3/43923 880.0 1.719 1.719 0.911 0.000 -0.000 0.000 3/43923 890.0 1.701 1.701 0.902 0.000 -0.000 0.000 3/43923 900.0 1.684 1.684 0.893 0.000 -0.000 0.000 3/43923 910.0 1.667 1.667 0.885 0.000 -0.000 0.000 3/43923 920.0 1.650 1.650 0.876 0.000 -0.000 0.000 3/43923 930.0 1.634 1.634 0.868 0.000 -0.000 0.000 3/43923 940.0 1.617 1.617 0.860 0.000 -0.000 0.000 3/43923 950.0 1.602 1.602 0.852 0.000 -0.000 0.000 3/43923 960.0 1.586 1.586 0.845 0.000 -0.000 0.000 3/43923 970.0 1.571 1.571 0.837 0.000 -0.000 0.000 3/43923 980.0 1.556 1.556 0.830 0.000 -0.000 0.000 3/43923 990.0 1.541 1.541 0.822 0.000 -0.000 0.000 3/43923 1000.0 1.527 1.527 0.815 0.000 -0.000 0.000 3/43923 Thermal conductivity related properties were written into "kappa-m111111.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:06:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|