----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:03:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.813192390847871 2.778897922517471 4.160346263333328 b -4.813192390847861 2.778897922517471 4.160346263333328 c 0.000000000000005 -5.557795845034949 4.160346263333328 Atomic positions (fractional): *1 O 0.79014836007710 0.50705628824758 0.48973065346007 15.999 2 O 0.50705628824758 0.48973065346007 0.79014836007710 15.999 3 O 0.48973065346007 0.79014836007710 0.50705628824758 15.999 4 O 0.01026934653993 0.99294371175242 0.70985163992290 15.999 5 O 0.99294371175242 0.70985163992290 0.01026934653993 15.999 6 O 0.70985163992290 0.01026934653993 0.99294371175242 15.999 7 O 0.20985163992290 0.49294371175242 0.51026934653993 15.999 8 O 0.49294371175242 0.51026934653993 0.20985163992291 15.999 9 O 0.51026934653993 0.20985163992290 0.49294371175242 15.999 10 O 0.98973065346007 0.00705628824758 0.29014836007710 15.999 11 O 0.29014836007710 0.98973065346007 0.00705628824758 15.999 12 O 0.00705628824758 0.29014836007710 0.98973065346007 15.999 *13 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 14 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 *15 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 *17 Hg 0.75000000000000 0.41233223477050 0.08766776522950 200.590 18 Hg 0.41233223477050 0.08766776522950 0.75000000000000 200.590 19 Hg 0.25000000000000 0.58766776522950 0.91233223477050 200.590 20 Hg 0.58766776522950 0.91233223477050 0.25000000000000 200.590 21 Hg 0.08766776522950 0.75000000000000 0.41233223477050 200.590 22 Hg 0.91233223477050 0.25000000000000 0.58766776522950 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.626384781695732 0.000000000000000 0.000000000000000 b -4.813192390847866 8.336693767552420 0.000000000000000 c 0.000000000000000 0.000000000000000 12.481038789999998 Atomic positions (fractional): *1 O 0.52783659281552 0.77258111380151 0.26231176726158 15.999 > 1 2 O 0.24474452098600 0.47216340718448 0.26231176726158 15.999 > 2 3 O 0.22741888619849 0.75525547901400 0.26231176726158 15.999 > 3 4 O 0.77258111380151 0.52783659281552 0.23768823273842 15.999 > 4 5 O 0.75525547901400 0.22741888619849 0.23768823273842 15.999 > 5 6 O 0.47216340718448 0.24474452098600 0.23768823273842 15.999 > 6 7 O 0.13883007385115 0.56075221953182 0.07102156607175 15.999 > 7 8 O 0.42192214568067 0.86116992614885 0.07102156607175 15.999 > 8 9 O 0.43924778046818 0.57807785431933 0.07102156607175 15.999 > 9 10 O 0.89408555286515 0.80549674051782 0.09564510059491 15.999 > 10 11 O 0.19450325948218 0.08858881234734 0.09564510059491 15.999 > 11 12 O 0.91141118765266 0.10591444713485 0.09564510059491 15.999 > 12 13 O 0.19450325948218 0.10591444713485 0.59564510059491 15.999 > 1 14 O 0.91141118765266 0.80549674051782 0.59564510059491 15.999 > 2 15 O 0.89408555286515 0.08858881234734 0.59564510059491 15.999 > 3 16 O 0.43924778046818 0.86116992614885 0.57102156607175 15.999 > 4 17 O 0.42192214568067 0.56075221953182 0.57102156607175 15.999 > 5 18 O 0.13883007385115 0.57807785431933 0.57102156607175 15.999 > 6 19 O 0.80549674051782 0.89408555286515 0.40435489940509 15.999 > 7 20 O 0.08858881234734 0.19450325948218 0.40435489940509 15.999 > 8 21 O 0.10591444713485 0.91141118765266 0.40435489940509 15.999 > 9 22 O 0.56075221953182 0.13883007385115 0.42897843392825 15.999 > 10 23 O 0.86116992614885 0.42192214568067 0.42897843392825 15.999 > 11 24 O 0.57807785431933 0.43924778046818 0.42897843392825 15.999 > 12 25 O 0.86116992614885 0.43924778046818 0.92897843392825 15.999 > 1 26 O 0.57807785431933 0.13883007385115 0.92897843392825 15.999 > 2 27 O 0.56075221953182 0.42192214568067 0.92897843392825 15.999 > 3 28 O 0.10591444713485 0.19450325948218 0.90435489940509 15.999 > 4 29 O 0.08858881234734 0.89408555286515 0.90435489940509 15.999 > 5 30 O 0.80549674051782 0.91141118765266 0.90435489940509 15.999 > 6 31 O 0.47216340718448 0.22741888619849 0.73768823273842 15.999 > 7 32 O 0.75525547901400 0.52783659281552 0.73768823273842 15.999 > 8 33 O 0.77258111380151 0.24474452098600 0.73768823273842 15.999 > 9 34 O 0.22741888619849 0.47216340718448 0.76231176726158 15.999 > 10 35 O 0.52783659281552 0.75525547901400 0.76231176726158 15.999 > 11 36 O 0.24474452098600 0.77258111380151 0.76231176726158 15.999 > 12 *37 Ag 0.33333333333333 0.66666666666667 0.91666666666667 107.868 > 13 38 Ag 0.33333333333333 0.66666666666667 0.41666666666667 107.868 > 14 39 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 13 40 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 14 41 Ag 0.66666666666667 0.33333333333333 0.58333333333333 107.868 > 13 42 Ag 0.66666666666667 0.33333333333333 0.08333333333333 107.868 > 14 *43 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 15 44 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 16 45 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 15 46 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 16 47 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 15 48 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 16 *49 Hg 0.66666666666667 0.99566556810383 0.08333333333333 200.590 > 17 50 Hg 0.32899890143716 0.33333333333333 0.08333333333333 200.590 > 18 51 Hg 0.00000000000000 0.33766776522950 0.25000000000000 200.590 > 19 52 Hg 0.33766776522950 0.00000000000000 0.25000000000000 200.590 > 20 53 Hg 0.00433443189617 0.67100109856284 0.08333333333333 200.590 > 21 54 Hg 0.66233223477050 0.66233223477050 0.25000000000000 200.590 > 22 55 Hg 0.33333333333333 0.32899890143716 0.41666666666667 200.590 > 17 56 Hg 0.99566556810383 0.66666666666667 0.41666666666667 200.590 > 18 57 Hg 0.66666666666667 0.67100109856284 0.58333333333333 200.590 > 19 58 Hg 0.00433443189617 0.33333333333333 0.58333333333333 200.590 > 20 59 Hg 0.67100109856284 0.00433443189617 0.41666666666667 200.590 > 21 60 Hg 0.32899890143716 0.99566556810383 0.58333333333333 200.590 > 22 61 Hg 0.00000000000000 0.66233223477050 0.75000000000000 200.590 > 17 62 Hg 0.66233223477050 0.00000000000000 0.75000000000000 200.590 > 18 63 Hg 0.33333333333333 0.00433443189617 0.91666666666667 200.590 > 19 64 Hg 0.67100109856284 0.66666666666667 0.91666666666667 200.590 > 20 65 Hg 0.33766776522950 0.33766776522950 0.75000000000000 200.590 > 21 66 Hg 0.99566556810383 0.32899890143716 0.91666666666667 200.590 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.626384781695732 0.000000000000000 0.000000000000000 b -4.813192390847866 8.336693767552420 0.000000000000000 c 0.000000000000000 0.000000000000000 12.481038789999998 Atomic positions (fractional): *1 O 0.52783659281552 0.77258111380151 0.26231176726158 15.999 > 1 2 O 0.24474452098600 0.47216340718448 0.26231176726158 15.999 > 2 3 O 0.22741888619849 0.75525547901400 0.26231176726158 15.999 > 3 4 O 0.77258111380151 0.52783659281552 0.23768823273842 15.999 > 4 5 O 0.75525547901400 0.22741888619849 0.23768823273842 15.999 > 5 6 O 0.47216340718448 0.24474452098600 0.23768823273842 15.999 > 6 7 O 0.13883007385115 0.56075221953182 0.07102156607175 15.999 > 7 8 O 0.42192214568067 0.86116992614885 0.07102156607175 15.999 > 8 9 O 0.43924778046818 0.57807785431933 0.07102156607175 15.999 > 9 10 O 0.89408555286515 0.80549674051782 0.09564510059491 15.999 > 10 11 O 0.19450325948218 0.08858881234734 0.09564510059491 15.999 > 11 12 O 0.91141118765266 0.10591444713485 0.09564510059491 15.999 > 12 13 O 0.19450325948218 0.10591444713485 0.59564510059491 15.999 > 1 14 O 0.91141118765266 0.80549674051782 0.59564510059491 15.999 > 2 15 O 0.89408555286515 0.08858881234734 0.59564510059491 15.999 > 3 16 O 0.43924778046818 0.86116992614885 0.57102156607175 15.999 > 4 17 O 0.42192214568067 0.56075221953182 0.57102156607175 15.999 > 5 18 O 0.13883007385115 0.57807785431933 0.57102156607175 15.999 > 6 19 O 0.80549674051782 0.89408555286515 0.40435489940509 15.999 > 7 20 O 0.08858881234734 0.19450325948218 0.40435489940509 15.999 > 8 21 O 0.10591444713485 0.91141118765266 0.40435489940509 15.999 > 9 22 O 0.56075221953182 0.13883007385115 0.42897843392825 15.999 > 10 23 O 0.86116992614885 0.42192214568067 0.42897843392825 15.999 > 11 24 O 0.57807785431933 0.43924778046818 0.42897843392825 15.999 > 12 25 O 0.86116992614885 0.43924778046818 0.92897843392825 15.999 > 1 26 O 0.57807785431933 0.13883007385115 0.92897843392825 15.999 > 2 27 O 0.56075221953182 0.42192214568067 0.92897843392825 15.999 > 3 28 O 0.10591444713485 0.19450325948218 0.90435489940509 15.999 > 4 29 O 0.08858881234734 0.89408555286515 0.90435489940509 15.999 > 5 30 O 0.80549674051782 0.91141118765266 0.90435489940509 15.999 > 6 31 O 0.47216340718448 0.22741888619849 0.73768823273842 15.999 > 7 32 O 0.75525547901400 0.52783659281552 0.73768823273842 15.999 > 8 33 O 0.77258111380151 0.24474452098600 0.73768823273842 15.999 > 9 34 O 0.22741888619849 0.47216340718448 0.76231176726158 15.999 > 10 35 O 0.52783659281552 0.75525547901400 0.76231176726158 15.999 > 11 36 O 0.24474452098600 0.77258111380151 0.76231176726158 15.999 > 12 *37 Ag 0.33333333333333 0.66666666666667 0.91666666666667 107.868 > 13 38 Ag 0.33333333333333 0.66666666666667 0.41666666666667 107.868 > 14 39 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 13 40 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 14 41 Ag 0.66666666666667 0.33333333333333 0.58333333333333 107.868 > 13 42 Ag 0.66666666666667 0.33333333333333 0.08333333333333 107.868 > 14 *43 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 15 44 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 16 45 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 15 46 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 16 47 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 15 48 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 16 *49 Hg 0.66666666666667 0.99566556810383 0.08333333333333 200.590 > 17 50 Hg 0.32899890143716 0.33333333333333 0.08333333333333 200.590 > 18 51 Hg 0.00000000000000 0.33766776522950 0.25000000000000 200.590 > 19 52 Hg 0.33766776522950 0.00000000000000 0.25000000000000 200.590 > 20 53 Hg 0.00433443189617 0.67100109856284 0.08333333333333 200.590 > 21 54 Hg 0.66233223477050 0.66233223477050 0.25000000000000 200.590 > 22 55 Hg 0.33333333333333 0.32899890143716 0.41666666666667 200.590 > 17 56 Hg 0.99566556810383 0.66666666666667 0.41666666666667 200.590 > 18 57 Hg 0.66666666666667 0.67100109856284 0.58333333333333 200.590 > 19 58 Hg 0.00433443189617 0.33333333333333 0.58333333333333 200.590 > 20 59 Hg 0.67100109856284 0.00433443189617 0.41666666666667 200.590 > 21 60 Hg 0.32899890143716 0.99566556810383 0.58333333333333 200.590 > 22 61 Hg 0.00000000000000 0.66233223477050 0.75000000000000 200.590 > 17 62 Hg 0.66233223477050 0.00000000000000 0.75000000000000 200.590 > 18 63 Hg 0.33333333333333 0.00433443189617 0.91666666666667 200.590 > 19 64 Hg 0.67100109856284 0.66666666666667 0.91666666666667 200.590 > 20 65 Hg 0.33766776522950 0.33766776522950 0.75000000000000 200.590 > 21 66 Hg 0.99566556810383 0.32899890143716 0.91666666666667 200.590 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8327352 0.0000000 0.0000000 0.0000000 5.8327352 0.0000000 0.0000000 0.0000000 5.3252516 -------------------------- Born effective charges -------------------------- 1 O -2.4795397 -0.1736181 -0.3638653 0.0732838 -1.6481843 -0.1361863 -0.2238061 -0.1955097 -1.8249932 2 O -1.8125771 -0.4583548 0.0639919 -0.2114529 -2.3151469 0.3832097 -0.0574133 0.2915766 -1.8249932 3 O -1.8994692 0.2616201 0.2998734 0.5085220 -2.2282548 -0.2470234 0.2812194 -0.0960669 -1.8249932 4 O -1.8125771 0.4583548 -0.0639919 0.2114529 -2.3151469 0.3832097 0.0574133 0.2915766 -1.8249932 5 O -2.4795397 0.1736181 0.3638653 -0.0732838 -1.6481843 -0.1361863 0.2238061 -0.1955097 -1.8249932 6 O -1.8994692 -0.2616201 -0.2998734 -0.5085220 -2.2282548 -0.2470234 -0.2812194 -0.0960669 -1.8249932 7 O -2.4795397 -0.1736181 -0.3638653 0.0732838 -1.6481843 -0.1361863 -0.2238061 -0.1955097 -1.8249932 8 O -1.8125771 -0.4583548 0.0639919 -0.2114529 -2.3151469 0.3832097 -0.0574133 0.2915766 -1.8249932 9 O -1.8994692 0.2616201 0.2998734 0.5085220 -2.2282548 -0.2470234 0.2812194 -0.0960669 -1.8249932 10 O -1.8125771 0.4583548 -0.0639919 0.2114529 -2.3151469 0.3832097 0.0574133 0.2915766 -1.8249932 11 O -1.8994692 -0.2616201 -0.2998734 -0.5085220 -2.2282548 -0.2470234 -0.2812194 -0.0960669 -1.8249932 12 O -2.4795397 0.1736181 0.3638653 -0.0732838 -1.6481843 -0.1361863 0.2238061 -0.1955097 -1.8249932 13 Ag 1.0778576 -0.0000000 0.0000000 0.0000000 1.0778576 -0.0000000 -0.0000000 -0.0000000 1.8463882 14 Ag 1.0778576 -0.0000000 0.0000000 0.0000000 1.0778576 -0.0000000 -0.0000000 -0.0000000 1.8463882 15 Sb 4.6694491 -1.1588508 0.0000000 1.1588508 4.6694491 -0.0000000 -0.0000000 -0.0000000 4.4835319 16 Sb 4.6694491 1.1588508 0.0000000 -1.1588508 4.6694491 -0.0000000 -0.0000000 -0.0000000 4.4835319 17 Hg 2.5204493 0.5343277 0.0684416 0.5343277 1.9034608 0.0395148 -0.0535613 -0.0309236 1.5400130 18 Hg 1.5949666 -0.0000000 0.0000000 0.0000000 2.8289435 -0.0790295 -0.0000000 0.0618473 1.5400130 19 Hg 2.5204493 0.5343277 0.0684416 0.5343277 1.9034608 0.0395148 -0.0535613 -0.0309236 1.5400130 20 Hg 1.5949666 -0.0000000 0.0000000 0.0000000 2.8289435 -0.0790295 -0.0000000 0.0618473 1.5400130 21 Hg 2.5204493 -0.5343277 -0.0684416 -0.5343277 1.9034608 0.0395148 0.0535613 -0.0309236 1.5400130 22 Hg 2.5204493 -0.5343277 -0.0684416 -0.5343277 1.9034608 0.0395148 0.0535613 -0.0309236 1.5400130 ---------------------------------------------------------------------------- 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: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 240 - Time: 0.317 Solver_block: 200 / 240 - Time: 0.317 Solver_block: 240 / 240 - Time: 0.143 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.794 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 300 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: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:03:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:03:42]------------------------- 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): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.813192390847871 2.778897922517471 4.160346263333328 b -4.813192390847861 2.778897922517471 4.160346263333328 c 0.000000000000005 -5.557795845034949 4.160346263333328 Atomic positions (fractional): 1 O 0.79014836007710 0.50705628824758 0.48973065346007 15.999 2 O 0.50705628824758 0.48973065346007 0.79014836007710 15.999 3 O 0.48973065346007 0.79014836007710 0.50705628824758 15.999 4 O 0.01026934653993 0.99294371175242 0.70985163992290 15.999 5 O 0.99294371175242 0.70985163992290 0.01026934653993 15.999 6 O 0.70985163992290 0.01026934653993 0.99294371175242 15.999 7 O 0.20985163992290 0.49294371175242 0.51026934653993 15.999 8 O 0.49294371175242 0.51026934653993 0.20985163992291 15.999 9 O 0.51026934653993 0.20985163992290 0.49294371175242 15.999 10 O 0.98973065346007 0.00705628824758 0.29014836007710 15.999 11 O 0.29014836007710 0.98973065346007 0.00705628824758 15.999 12 O 0.00705628824758 0.29014836007710 0.98973065346007 15.999 13 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 14 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 15 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 17 Hg 0.75000000000000 0.41233223477050 0.08766776522950 200.590 18 Hg 0.41233223477050 0.08766776522950 0.75000000000000 200.590 19 Hg 0.25000000000000 0.58766776522950 0.91233223477050 200.590 20 Hg 0.58766776522950 0.91233223477050 0.25000000000000 200.590 21 Hg 0.08766776522950 0.75000000000000 0.41233223477050 200.590 22 Hg 0.91233223477050 0.25000000000000 0.58766776522950 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.626384781695732 0.000000000000000 0.000000000000000 b -4.813192390847866 8.336693767552420 0.000000000000000 c 0.000000000000000 0.000000000000000 12.481038789999998 Atomic positions (fractional): 1 O 0.52783659281552 0.77258111380151 0.26231176726158 15.999 > 1 2 O 0.24474452098600 0.47216340718448 0.26231176726158 15.999 > 2 3 O 0.22741888619849 0.75525547901400 0.26231176726158 15.999 > 3 4 O 0.77258111380151 0.52783659281552 0.23768823273842 15.999 > 4 5 O 0.75525547901400 0.22741888619849 0.23768823273842 15.999 > 5 6 O 0.47216340718448 0.24474452098600 0.23768823273842 15.999 > 6 7 O 0.13883007385115 0.56075221953182 0.07102156607175 15.999 > 7 8 O 0.42192214568067 0.86116992614885 0.07102156607175 15.999 > 8 9 O 0.43924778046818 0.57807785431933 0.07102156607175 15.999 > 9 10 O 0.89408555286515 0.80549674051782 0.09564510059491 15.999 > 10 11 O 0.19450325948218 0.08858881234734 0.09564510059491 15.999 > 11 12 O 0.91141118765266 0.10591444713485 0.09564510059491 15.999 > 12 13 O 0.19450325948218 0.10591444713485 0.59564510059491 15.999 > 1 14 O 0.91141118765266 0.80549674051782 0.59564510059491 15.999 > 2 15 O 0.89408555286515 0.08858881234734 0.59564510059491 15.999 > 3 16 O 0.43924778046818 0.86116992614885 0.57102156607175 15.999 > 4 17 O 0.42192214568067 0.56075221953182 0.57102156607175 15.999 > 5 18 O 0.13883007385115 0.57807785431933 0.57102156607175 15.999 > 6 19 O 0.80549674051782 0.89408555286515 0.40435489940509 15.999 > 7 20 O 0.08858881234734 0.19450325948218 0.40435489940509 15.999 > 8 21 O 0.10591444713485 0.91141118765266 0.40435489940509 15.999 > 9 22 O 0.56075221953182 0.13883007385115 0.42897843392825 15.999 > 10 23 O 0.86116992614885 0.42192214568067 0.42897843392825 15.999 > 11 24 O 0.57807785431933 0.43924778046818 0.42897843392825 15.999 > 12 25 O 0.86116992614885 0.43924778046818 0.92897843392825 15.999 > 1 26 O 0.57807785431933 0.13883007385115 0.92897843392825 15.999 > 2 27 O 0.56075221953182 0.42192214568067 0.92897843392825 15.999 > 3 28 O 0.10591444713485 0.19450325948218 0.90435489940509 15.999 > 4 29 O 0.08858881234734 0.89408555286515 0.90435489940509 15.999 > 5 30 O 0.80549674051782 0.91141118765266 0.90435489940509 15.999 > 6 31 O 0.47216340718448 0.22741888619849 0.73768823273842 15.999 > 7 32 O 0.75525547901400 0.52783659281552 0.73768823273842 15.999 > 8 33 O 0.77258111380151 0.24474452098600 0.73768823273842 15.999 > 9 34 O 0.22741888619849 0.47216340718448 0.76231176726158 15.999 > 10 35 O 0.52783659281552 0.75525547901400 0.76231176726158 15.999 > 11 36 O 0.24474452098600 0.77258111380151 0.76231176726158 15.999 > 12 37 Ag 0.33333333333333 0.66666666666667 0.91666666666667 107.868 > 37 38 Ag 0.33333333333333 0.66666666666667 0.41666666666667 107.868 > 38 39 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 37 40 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 38 41 Ag 0.66666666666667 0.33333333333333 0.58333333333333 107.868 > 37 42 Ag 0.66666666666667 0.33333333333333 0.08333333333333 107.868 > 38 43 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 43 44 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 44 45 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 43 46 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 44 47 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 43 48 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 44 49 Hg 0.66666666666667 0.99566556810383 0.08333333333333 200.590 > 49 50 Hg 0.32899890143716 0.33333333333333 0.08333333333333 200.590 > 50 51 Hg 0.00000000000000 0.33766776522950 0.25000000000000 200.590 > 51 52 Hg 0.33766776522950 0.00000000000000 0.25000000000000 200.590 > 52 53 Hg 0.00433443189617 0.67100109856284 0.08333333333333 200.590 > 53 54 Hg 0.66233223477050 0.66233223477050 0.25000000000000 200.590 > 54 55 Hg 0.33333333333333 0.32899890143716 0.41666666666667 200.590 > 49 56 Hg 0.99566556810383 0.66666666666667 0.41666666666667 200.590 > 50 57 Hg 0.66666666666667 0.67100109856284 0.58333333333333 200.590 > 51 58 Hg 0.00433443189617 0.33333333333333 0.58333333333333 200.590 > 52 59 Hg 0.67100109856284 0.00433443189617 0.41666666666667 200.590 > 53 60 Hg 0.32899890143716 0.99566556810383 0.58333333333333 200.590 > 54 61 Hg 0.00000000000000 0.66233223477050 0.75000000000000 200.590 > 49 62 Hg 0.66233223477050 0.00000000000000 0.75000000000000 200.590 > 50 63 Hg 0.33333333333333 0.00433443189617 0.91666666666667 200.590 > 51 64 Hg 0.67100109856284 0.66666666666667 0.91666666666667 200.590 > 52 65 Hg 0.33766776522950 0.33766776522950 0.75000000000000 200.590 > 53 66 Hg 0.99566556810383 0.32899890143716 0.91666666666667 200.590 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8327352 0.0000000 0.0000000 0.0000000 5.8327352 0.0000000 0.0000000 0.0000000 5.3252516 -------------------------- Born effective charges -------------------------- 1 O -2.4795397 -0.1736181 -0.3638653 0.0732838 -1.6481843 -0.1361863 -0.2238061 -0.1955097 -1.8249932 2 O -1.8125771 -0.4583548 0.0639919 -0.2114529 -2.3151469 0.3832097 -0.0574133 0.2915766 -1.8249932 3 O -1.8994692 0.2616201 0.2998734 0.5085220 -2.2282548 -0.2470234 0.2812194 -0.0960669 -1.8249932 4 O -1.8125771 0.4583548 -0.0639919 0.2114529 -2.3151469 0.3832097 0.0574133 0.2915766 -1.8249932 5 O -2.4795397 0.1736181 0.3638653 -0.0732838 -1.6481843 -0.1361863 0.2238061 -0.1955097 -1.8249932 6 O -1.8994692 -0.2616201 -0.2998734 -0.5085220 -2.2282548 -0.2470234 -0.2812194 -0.0960669 -1.8249932 7 O -2.4795397 -0.1736181 -0.3638653 0.0732838 -1.6481843 -0.1361863 -0.2238061 -0.1955097 -1.8249932 8 O -1.8125771 -0.4583548 0.0639919 -0.2114529 -2.3151469 0.3832097 -0.0574133 0.2915766 -1.8249932 9 O -1.8994692 0.2616201 0.2998734 0.5085220 -2.2282548 -0.2470234 0.2812194 -0.0960669 -1.8249932 10 O -1.8125771 0.4583548 -0.0639919 0.2114529 -2.3151469 0.3832097 0.0574133 0.2915766 -1.8249932 11 O -1.8994692 -0.2616201 -0.2998734 -0.5085220 -2.2282548 -0.2470234 -0.2812194 -0.0960669 -1.8249932 12 O -2.4795397 0.1736181 0.3638653 -0.0732838 -1.6481843 -0.1361863 0.2238061 -0.1955097 -1.8249932 13 Ag 1.0778576 -0.0000000 0.0000000 0.0000000 1.0778576 -0.0000000 -0.0000000 -0.0000000 1.8463882 14 Ag 1.0778576 -0.0000000 0.0000000 0.0000000 1.0778576 -0.0000000 -0.0000000 -0.0000000 1.8463882 15 Sb 4.6694491 -1.1588508 0.0000000 1.1588508 4.6694491 -0.0000000 -0.0000000 -0.0000000 4.4835319 16 Sb 4.6694491 1.1588508 0.0000000 -1.1588508 4.6694491 -0.0000000 -0.0000000 -0.0000000 4.4835319 17 Hg 2.5204493 0.5343277 0.0684416 0.5343277 1.9034608 0.0395148 -0.0535613 -0.0309236 1.5400130 18 Hg 1.5949666 -0.0000000 0.0000000 0.0000000 2.8289435 -0.0790295 -0.0000000 0.0618473 1.5400130 19 Hg 2.5204493 0.5343277 0.0684416 0.5343277 1.9034608 0.0395148 -0.0535613 -0.0309236 1.5400130 20 Hg 1.5949666 -0.0000000 0.0000000 0.0000000 2.8289435 -0.0790295 -0.0000000 0.0618473 1.5400130 21 Hg 2.5204493 -0.5343277 -0.0684416 -0.5343277 1.9034608 0.0395148 0.0535613 -0.0309236 1.5400130 22 Hg 2.5204493 -0.5343277 -0.0684416 -0.5343277 1.9034608 0.0395148 0.0535613 -0.0309236 1.5400130 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 43, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:03:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:03:49]------------------------- 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): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.813192390847871 2.778897922517471 4.160346263333328 b -4.813192390847861 2.778897922517471 4.160346263333328 c 0.000000000000005 -5.557795845034949 4.160346263333328 Atomic positions (fractional): 1 O 0.79014836007710 0.50705628824758 0.48973065346007 15.999 2 O 0.50705628824758 0.48973065346007 0.79014836007710 15.999 3 O 0.48973065346007 0.79014836007710 0.50705628824758 15.999 4 O 0.01026934653993 0.99294371175242 0.70985163992290 15.999 5 O 0.99294371175242 0.70985163992290 0.01026934653993 15.999 6 O 0.70985163992290 0.01026934653993 0.99294371175242 15.999 7 O 0.20985163992290 0.49294371175242 0.51026934653993 15.999 8 O 0.49294371175242 0.51026934653993 0.20985163992291 15.999 9 O 0.51026934653993 0.20985163992290 0.49294371175242 15.999 10 O 0.98973065346007 0.00705628824758 0.29014836007710 15.999 11 O 0.29014836007710 0.98973065346007 0.00705628824758 15.999 12 O 0.00705628824758 0.29014836007710 0.98973065346007 15.999 13 Ag 0.25000000000000 0.25000000000000 0.25000000000000 107.868 14 Ag 0.75000000000000 0.75000000000000 0.75000000000000 107.868 15 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 16 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 17 Hg 0.75000000000000 0.41233223477050 0.08766776522950 200.590 18 Hg 0.41233223477050 0.08766776522950 0.75000000000000 200.590 19 Hg 0.25000000000000 0.58766776522950 0.91233223477050 200.590 20 Hg 0.58766776522950 0.91233223477050 0.25000000000000 200.590 21 Hg 0.08766776522950 0.75000000000000 0.41233223477050 200.590 22 Hg 0.91233223477050 0.25000000000000 0.58766776522950 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.626384781695732 0.000000000000000 0.000000000000000 b -4.813192390847866 8.336693767552420 0.000000000000000 c 0.000000000000000 0.000000000000000 12.481038789999998 Atomic positions (fractional): 1 O 0.52783659281552 0.77258111380151 0.26231176726158 15.999 > 1 2 O 0.24474452098600 0.47216340718448 0.26231176726158 15.999 > 2 3 O 0.22741888619849 0.75525547901400 0.26231176726158 15.999 > 3 4 O 0.77258111380151 0.52783659281552 0.23768823273842 15.999 > 4 5 O 0.75525547901400 0.22741888619849 0.23768823273842 15.999 > 5 6 O 0.47216340718448 0.24474452098600 0.23768823273842 15.999 > 6 7 O 0.13883007385115 0.56075221953182 0.07102156607175 15.999 > 7 8 O 0.42192214568067 0.86116992614885 0.07102156607175 15.999 > 8 9 O 0.43924778046818 0.57807785431933 0.07102156607175 15.999 > 9 10 O 0.89408555286515 0.80549674051782 0.09564510059491 15.999 > 10 11 O 0.19450325948218 0.08858881234734 0.09564510059491 15.999 > 11 12 O 0.91141118765266 0.10591444713485 0.09564510059491 15.999 > 12 13 O 0.19450325948218 0.10591444713485 0.59564510059491 15.999 > 1 14 O 0.91141118765266 0.80549674051782 0.59564510059491 15.999 > 2 15 O 0.89408555286515 0.08858881234734 0.59564510059491 15.999 > 3 16 O 0.43924778046818 0.86116992614885 0.57102156607175 15.999 > 4 17 O 0.42192214568067 0.56075221953182 0.57102156607175 15.999 > 5 18 O 0.13883007385115 0.57807785431933 0.57102156607175 15.999 > 6 19 O 0.80549674051782 0.89408555286515 0.40435489940509 15.999 > 7 20 O 0.08858881234734 0.19450325948218 0.40435489940509 15.999 > 8 21 O 0.10591444713485 0.91141118765266 0.40435489940509 15.999 > 9 22 O 0.56075221953182 0.13883007385115 0.42897843392825 15.999 > 10 23 O 0.86116992614885 0.42192214568067 0.42897843392825 15.999 > 11 24 O 0.57807785431933 0.43924778046818 0.42897843392825 15.999 > 12 25 O 0.86116992614885 0.43924778046818 0.92897843392825 15.999 > 1 26 O 0.57807785431933 0.13883007385115 0.92897843392825 15.999 > 2 27 O 0.56075221953182 0.42192214568067 0.92897843392825 15.999 > 3 28 O 0.10591444713485 0.19450325948218 0.90435489940509 15.999 > 4 29 O 0.08858881234734 0.89408555286515 0.90435489940509 15.999 > 5 30 O 0.80549674051782 0.91141118765266 0.90435489940509 15.999 > 6 31 O 0.47216340718448 0.22741888619849 0.73768823273842 15.999 > 7 32 O 0.75525547901400 0.52783659281552 0.73768823273842 15.999 > 8 33 O 0.77258111380151 0.24474452098600 0.73768823273842 15.999 > 9 34 O 0.22741888619849 0.47216340718448 0.76231176726158 15.999 > 10 35 O 0.52783659281552 0.75525547901400 0.76231176726158 15.999 > 11 36 O 0.24474452098600 0.77258111380151 0.76231176726158 15.999 > 12 37 Ag 0.33333333333333 0.66666666666667 0.91666666666667 107.868 > 37 38 Ag 0.33333333333333 0.66666666666667 0.41666666666667 107.868 > 38 39 Ag 0.00000000000000 0.00000000000000 0.25000000000000 107.868 > 37 40 Ag 0.00000000000000 0.00000000000000 0.75000000000000 107.868 > 38 41 Ag 0.66666666666667 0.33333333333333 0.58333333333333 107.868 > 37 42 Ag 0.66666666666667 0.33333333333333 0.08333333333333 107.868 > 38 43 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 43 44 Sb 0.33333333333333 0.66666666666667 0.16666666666667 121.760 > 44 45 Sb 0.66666666666667 0.33333333333333 0.33333333333333 121.760 > 43 46 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 44 47 Sb 0.33333333333333 0.66666666666667 0.66666666666667 121.760 > 43 48 Sb 0.66666666666667 0.33333333333333 0.83333333333333 121.760 > 44 49 Hg 0.66666666666667 0.99566556810383 0.08333333333333 200.590 > 49 50 Hg 0.32899890143716 0.33333333333333 0.08333333333333 200.590 > 50 51 Hg 0.00000000000000 0.33766776522950 0.25000000000000 200.590 > 51 52 Hg 0.33766776522950 0.00000000000000 0.25000000000000 200.590 > 52 53 Hg 0.00433443189617 0.67100109856284 0.08333333333333 200.590 > 53 54 Hg 0.66233223477050 0.66233223477050 0.25000000000000 200.590 > 54 55 Hg 0.33333333333333 0.32899890143716 0.41666666666667 200.590 > 49 56 Hg 0.99566556810383 0.66666666666667 0.41666666666667 200.590 > 50 57 Hg 0.66666666666667 0.67100109856284 0.58333333333333 200.590 > 51 58 Hg 0.00433443189617 0.33333333333333 0.58333333333333 200.590 > 52 59 Hg 0.67100109856284 0.00433443189617 0.41666666666667 200.590 > 53 60 Hg 0.32899890143716 0.99566556810383 0.58333333333333 200.590 > 54 61 Hg 0.00000000000000 0.66233223477050 0.75000000000000 200.590 > 49 62 Hg 0.66233223477050 0.00000000000000 0.75000000000000 200.590 > 50 63 Hg 0.33333333333333 0.00433443189617 0.91666666666667 200.590 > 51 64 Hg 0.67100109856284 0.66666666666667 0.91666666666667 200.590 > 52 65 Hg 0.33766776522950 0.33766776522950 0.75000000000000 200.590 > 53 66 Hg 0.99566556810383 0.32899890143716 0.91666666666667 200.590 > 54 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8327352 0.0000000 0.0000000 0.0000000 5.8327352 0.0000000 0.0000000 0.0000000 5.3252516 -------------------------- Born effective charges -------------------------- 1 O -2.4795397 -0.1736181 -0.3638653 0.0732838 -1.6481843 -0.1361863 -0.2238061 -0.1955097 -1.8249932 2 O -1.8125771 -0.4583548 0.0639919 -0.2114529 -2.3151469 0.3832097 -0.0574133 0.2915766 -1.8249932 3 O -1.8994692 0.2616201 0.2998734 0.5085220 -2.2282548 -0.2470234 0.2812194 -0.0960669 -1.8249932 4 O -1.8125771 0.4583548 -0.0639919 0.2114529 -2.3151469 0.3832097 0.0574133 0.2915766 -1.8249932 5 O -2.4795397 0.1736181 0.3638653 -0.0732838 -1.6481843 -0.1361863 0.2238061 -0.1955097 -1.8249932 6 O -1.8994692 -0.2616201 -0.2998734 -0.5085220 -2.2282548 -0.2470234 -0.2812194 -0.0960669 -1.8249932 7 O -2.4795397 -0.1736181 -0.3638653 0.0732838 -1.6481843 -0.1361863 -0.2238061 -0.1955097 -1.8249932 8 O -1.8125771 -0.4583548 0.0639919 -0.2114529 -2.3151469 0.3832097 -0.0574133 0.2915766 -1.8249932 9 O -1.8994692 0.2616201 0.2998734 0.5085220 -2.2282548 -0.2470234 0.2812194 -0.0960669 -1.8249932 10 O -1.8125771 0.4583548 -0.0639919 0.2114529 -2.3151469 0.3832097 0.0574133 0.2915766 -1.8249932 11 O -1.8994692 -0.2616201 -0.2998734 -0.5085220 -2.2282548 -0.2470234 -0.2812194 -0.0960669 -1.8249932 12 O -2.4795397 0.1736181 0.3638653 -0.0732838 -1.6481843 -0.1361863 0.2238061 -0.1955097 -1.8249932 13 Ag 1.0778576 -0.0000000 0.0000000 0.0000000 1.0778576 -0.0000000 -0.0000000 -0.0000000 1.8463882 14 Ag 1.0778576 -0.0000000 0.0000000 0.0000000 1.0778576 -0.0000000 -0.0000000 -0.0000000 1.8463882 15 Sb 4.6694491 -1.1588508 0.0000000 1.1588508 4.6694491 -0.0000000 -0.0000000 -0.0000000 4.4835319 16 Sb 4.6694491 1.1588508 0.0000000 -1.1588508 4.6694491 -0.0000000 -0.0000000 -0.0000000 4.4835319 17 Hg 2.5204493 0.5343277 0.0684416 0.5343277 1.9034608 0.0395148 -0.0535613 -0.0309236 1.5400130 18 Hg 1.5949666 -0.0000000 0.0000000 0.0000000 2.8289435 -0.0790295 -0.0000000 0.0618473 1.5400130 19 Hg 2.5204493 0.5343277 0.0684416 0.5343277 1.9034608 0.0395148 -0.0535613 -0.0309236 1.5400130 20 Hg 1.5949666 -0.0000000 0.0000000 0.0000000 2.8289435 -0.0790295 -0.0000000 0.0618473 1.5400130 21 Hg 2.5204493 -0.5343277 -0.0684416 -0.5343277 1.9034608 0.0395148 0.0535613 -0.0309236 1.5400130 22 Hg 2.5204493 -0.5343277 -0.0684416 -0.5343277 1.9034608 0.0395148 0.0535613 -0.0309236 1.5400130 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 275, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 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 0.718 ( 0.000 0.000 0.000) 0.000 0.718 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.295 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.610 ( 0.000 0.000 0.000) 0.000 1.699 ( 0.000 0.000 0.000) 0.000 1.769 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.801 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.838 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.024 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 3.764 ( 0.000 0.000 0.000) 0.000 3.924 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 3.976 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 4.228 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.031 ( 0.000 0.000 0.000) 0.000 5.287 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.094 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.431 ( 0.000 0.000 0.000) 0.000 7.784 ( 0.000 0.000 0.000) 0.000 7.910 ( 0.000 0.000 0.000) 0.000 8.827 ( 0.000 0.000 0.000) 0.000 12.656 ( 0.000 0.000 0.000) 0.000 13.752 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 13.890 ( 0.000 0.000 0.000) 0.000 13.890 ( 0.000 0.000 0.000) 0.000 13.912 ( 0.000 0.000 0.000) 0.000 13.912 ( 0.000 0.000 0.000) 0.000 13.936 ( 0.000 0.000 0.000) 0.000 14.284 ( 0.000 0.000 0.000) 0.000 14.284 ( 0.000 0.000 0.000) 0.000 14.484 ( 0.000 0.000 0.000) 0.000 14.484 ( 0.000 0.000 0.000) 0.000 16.858 ( 0.000 0.000 0.000) 0.000 16.858 ( 0.000 0.000 0.000) 0.000 17.136 ( 0.000 0.000 0.000) 0.000 17.557 ( 0.000 0.000 0.000) 0.000 17.557 ( 0.000 0.000 0.000) 0.000 17.638 ( 0.000 0.000 0.000) 0.000 17.638 ( 0.000 0.000 0.000) 0.000 17.818 ( 0.000 0.000 0.000) 0.000 17.818 ( 0.000 0.000 0.000) 0.000 18.062 ( 0.000 0.000 0.000) 0.000 18.865 ( 0.000 0.000 0.000) 0.000 19.632 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 12.753 7.363 5.835) 15.840 0.327 ( 10.226 5.904 5.222) 12.912 0.542 ( 12.120 6.997 22.956) 26.886 0.722 ( -0.473 -0.273 3.068) 3.117 0.793 ( -2.026 -1.170 -4.099) 4.719 0.834 ( 0.206 0.119 -2.699) 2.709 0.871 ( 0.312 0.180 2.676) 2.700 1.289 ( 0.730 0.422 -2.296) 2.446 1.346 ( 0.864 0.499 0.490) 1.111 1.545 ( -4.098 -2.366 -3.343) 5.794 1.589 ( -4.417 -2.550 2.130) 5.527 1.689 ( -0.771 -0.445 -0.731) 1.152 1.706 ( -5.398 -3.116 1.269) 6.361 1.732 ( -0.914 -0.528 -1.620) 1.933 1.760 ( -1.919 -1.108 -0.095) 2.217 1.867 ( 0.967 0.559 0.607) 1.271 1.903 ( 4.154 2.398 -1.622) 5.063 1.910 ( 1.529 0.883 1.038) 2.048 2.145 ( 0.742 0.428 7.953) 7.999 2.399 ( -2.023 -1.168 1.509) 2.782 2.742 ( -3.408 -1.967 -3.604) 5.336 2.779 ( -1.090 -0.629 0.155) 1.268 2.908 ( -1.268 -0.732 4.040) 4.297 3.505 ( 0.791 0.456 -27.151) 27.167 3.986 ( -0.077 -0.044 3.920) 3.921 4.070 ( 8.162 4.712 1.900) 9.614 4.211 ( 3.906 2.255 22.144) 22.598 4.312 ( 4.763 2.750 -5.280) 7.625 4.319 ( 6.231 3.598 4.542) 8.509 5.043 ( 0.306 0.177 1.873) 1.906 5.095 ( 1.713 0.989 -6.408) 6.706 5.429 ( -5.888 -3.400 5.274) 8.605 5.609 ( -4.638 -2.678 -4.880) 7.245 5.646 ( -0.701 -0.405 -5.719) 5.776 7.114 ( 0.147 0.085 3.119) 3.123 7.116 ( -0.961 -0.555 3.791) 3.950 7.370 ( -1.826 -1.054 6.780) 7.101 7.409 ( -0.521 -0.301 -2.653) 2.721 7.736 ( -15.093 -8.714 12.759) 21.599 7.782 ( 0.432 0.249 -1.379) 1.466 8.041 ( -3.930 -2.269 19.602) 20.120 8.786 ( -2.184 -1.261 -3.165) 4.047 12.708 ( 4.616 2.665 0.901) 5.405 13.678 ( -8.018 -4.629 -1.932) 9.458 13.765 ( -0.642 -0.371 0.712) 1.028 13.887 ( 1.293 0.747 -1.928) 2.439 13.893 ( -0.842 -0.486 -1.680) 1.941 13.927 ( -0.307 -0.177 1.146) 1.199 14.027 ( 5.012 2.894 1.735) 6.042 14.176 ( -3.843 -2.219 -5.343) 6.945 14.228 ( -5.262 -3.038 2.883) 6.725 14.457 ( 1.112 0.642 -6.113) 6.246 14.585 ( 4.609 2.661 3.978) 6.645 14.908 ( -7.418 -4.283 12.589) 15.227 16.868 ( -0.904 -0.522 1.575) 1.889 16.912 ( -2.475 -1.429 -4.915) 5.685 17.079 ( -5.765 -3.328 4.225) 7.884 17.544 ( 2.599 1.500 -4.712) 5.586 17.641 ( 1.653 0.955 -3.675) 4.141 17.679 ( 2.190 1.264 1.397) 2.889 17.772 ( -4.687 -2.706 1.328) 5.573 17.944 ( 8.560 4.942 4.088) 10.696 18.029 ( 5.830 3.366 -9.146) 11.356 18.686 ( 7.566 4.368 -17.934) 19.949 18.926 ( 9.808 5.663 -7.989) 13.859 19.600 ( -2.868 -1.656 -0.610) 3.367 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 2.734 1.578 -2.584) 4.080 0.608 ( 3.789 2.188 3.883) 5.850 0.681 ( 0.146 0.084 0.572) 0.596 0.767 ( -0.760 -0.439 3.601) 3.707 0.806 ( 1.502 0.867 -0.984) 1.995 0.983 ( 5.122 2.957 8.353) 10.235 0.988 ( 7.931 4.579 15.120) 17.677 1.268 ( 1.545 0.892 -5.896) 6.160 1.362 ( -1.844 -1.065 4.744) 5.200 1.415 ( -5.589 -3.227 -0.304) 6.461 1.533 ( -2.689 -1.552 2.834) 4.204 1.632 ( -3.761 -2.171 1.342) 4.545 1.645 ( -1.427 -0.824 -2.988) 3.412 1.729 ( -1.619 -0.935 0.201) 1.880 1.750 ( 4.657 2.689 -2.764) 6.047 1.912 ( 3.815 2.203 -0.978) 4.513 1.943 ( -0.721 -0.416 3.110) 3.219 1.966 ( 3.578 2.066 -0.743) 4.198 2.255 ( -0.192 -0.111 9.711) 9.714 2.318 ( -7.370 -4.255 0.060) 8.510 2.571 ( -6.843 -3.951 -6.270) 10.087 2.742 ( -2.096 -1.210 -1.414) 2.804 2.943 ( -1.417 -0.818 6.471) 6.675 3.250 ( 4.137 2.388 -25.381) 25.827 4.059 ( 1.391 0.803 6.467) 6.664 4.312 ( 11.734 6.774 0.073) 13.549 4.334 ( 3.625 2.093 -2.524) 4.888 4.474 ( 6.816 3.936 5.781) 9.766 4.592 ( 5.037 2.908 20.334) 21.150 5.045 ( -1.503 -0.868 -2.124) 2.743 5.094 ( 1.701 0.982 3.858) 4.329 5.340 ( -3.973 -2.294 -3.983) 6.076 5.411 ( -7.612 -4.395 -7.518) 11.566 5.534 ( -1.888 -1.090 -9.047) 9.306 7.147 ( -2.204 -1.272 7.168) 7.607 7.168 ( 0.991 0.572 4.093) 4.250 7.357 ( -0.159 -0.092 -4.941) 4.944 7.426 ( 2.945 1.701 -0.747) 3.482 7.596 ( -8.639 -4.988 5.622) 11.450 7.759 ( -0.823 -0.475 -2.336) 2.522 8.190 ( -0.315 -0.182 13.923) 13.927 8.674 ( -3.535 -2.041 -6.113) 7.350 12.850 ( 7.994 4.615 1.442) 9.342 13.478 ( -9.625 -5.557 -1.824) 11.262 13.764 ( -0.399 -0.230 0.036) 0.462 13.843 ( -1.439 -0.831 -2.857) 3.306 13.882 ( 1.239 0.715 -3.138) 3.449 13.931 ( -2.719 -1.570 4.532) 5.514 14.049 ( 0.938 0.542 -5.648) 5.751 14.138 ( -6.006 -3.467 1.908) 7.192 14.161 ( 1.832 1.058 4.887) 5.325 14.399 ( 1.599 0.923 -8.433) 8.633 14.710 ( 4.032 2.328 2.555) 5.311 14.898 ( -3.315 -1.914 3.930) 5.486 16.803 ( -2.385 -1.377 -4.270) 5.081 16.817 ( -4.634 -2.675 0.505) 5.375 17.099 ( -0.942 -0.544 10.578) 10.634 17.560 ( 4.133 2.386 -4.336) 6.448 17.577 ( -0.122 -0.070 -10.795) 10.796 17.704 ( -5.279 -3.048 4.774) 7.743 17.749 ( 4.424 2.554 -0.477) 5.131 18.012 ( 0.270 0.156 -4.651) 4.662 18.182 ( 9.189 5.305 4.982) 11.722 18.627 ( -1.526 -0.881 -3.007) 3.486 19.053 ( 9.778 5.646 -4.074) 12.004 19.508 ( -5.393 -3.114 -0.901) 6.292 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( 2.561 1.479 -3.741) 4.768 0.512 ( -6.610 -3.816 2.909) 8.168 0.764 ( 2.169 1.252 -2.860) 3.801 0.771 ( -1.821 -1.051 2.631) 3.368 0.958 ( 9.017 5.206 3.972) 11.144 1.116 ( -2.119 -1.223 -0.132) 2.450 1.194 ( 0.064 0.037 7.732) 7.732 1.227 ( 2.413 1.393 -4.360) 5.175 1.380 ( 1.078 0.622 3.843) 4.039 1.432 ( 1.356 0.783 6.856) 7.032 1.492 ( -2.774 -1.602 -1.124) 3.395 1.564 ( -2.225 -1.285 -5.021) 5.640 1.626 ( 1.568 0.905 1.543) 2.379 1.687 ( -2.703 -1.560 -0.309) 3.136 1.831 ( 5.550 3.204 -1.190) 6.518 1.916 ( -3.080 -1.778 0.512) 3.593 2.031 ( 4.300 2.483 -0.840) 5.036 2.034 ( 6.708 3.873 2.486) 8.135 2.146 ( -7.968 -4.600 -0.478) 9.213 2.232 ( -9.032 -5.215 -1.624) 10.555 2.499 ( 2.045 1.181 7.065) 7.449 2.648 ( -3.032 -1.751 -6.549) 7.426 2.999 ( -3.034 -1.752 11.134) 11.672 3.088 ( 4.743 2.738 -18.585) 19.375 4.176 ( 1.622 0.936 7.918) 8.136 4.284 ( 0.125 0.072 -7.449) 7.450 4.576 ( 9.013 5.204 1.373) 10.497 4.627 ( 1.852 1.069 4.065) 4.593 4.906 ( 4.773 2.756 15.977) 16.901 5.012 ( 0.320 0.185 0.269) 0.457 5.170 ( -7.550 -4.359 -4.573) 9.844 5.180 ( -4.232 -2.443 -9.271) 10.480 5.207 ( 4.089 2.361 4.798) 6.731 5.373 ( -3.493 -2.016 -9.173) 10.020 7.195 ( -1.451 -0.838 7.259) 7.450 7.229 ( 1.226 0.708 -0.119) 1.420 7.312 ( 2.293 1.324 -3.425) 4.329 7.389 ( -4.143 -2.392 -1.824) 5.120 7.598 ( 2.572 1.485 3.275) 4.421 7.693 ( -2.913 -1.682 -2.534) 4.211 8.349 ( 1.818 1.050 11.314) 11.507 8.517 ( -3.362 -1.941 -8.830) 9.646 13.045 ( 9.692 5.596 1.632) 11.310 13.261 ( -10.062 -5.809 -1.719) 11.745 13.754 ( -0.238 -0.138 0.453) 0.530 13.782 ( -1.308 -0.755 -2.382) 2.821 13.886 ( 3.872 2.235 -4.669) 6.464 13.916 ( -4.913 -2.837 6.036) 8.284 14.034 ( 1.860 1.074 -2.470) 3.273 14.061 ( -3.045 -1.758 0.937) 3.639 14.251 ( 0.664 0.383 6.227) 6.274 14.330 ( 0.781 0.451 -7.766) 7.818 14.803 ( 3.204 1.850 1.134) 3.870 14.864 ( -2.746 -1.585 0.607) 3.228 16.738 ( 0.240 0.138 -3.024) 3.037 16.746 ( -3.241 -1.871 1.740) 4.127 17.241 ( 1.292 0.746 12.558) 12.646 17.418 ( -1.743 -1.006 -12.433) 12.594 17.603 ( 4.684 2.705 -3.652) 6.526 17.656 ( -4.727 -2.729 3.722) 6.607 17.841 ( 5.410 3.123 -0.784) 6.296 17.939 ( -3.997 -2.308 -1.188) 4.766 18.396 ( 7.042 4.066 3.817) 8.982 18.543 ( -4.384 -2.531 -2.126) 5.491 19.211 ( 8.825 5.095 -0.875) 10.227 19.372 ( -7.384 -4.263 -0.565) 8.545 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( -0.000 9.419 7.174) 11.840 0.415 ( -0.000 10.327 5.517) 11.708 0.741 ( -0.000 -2.240 5.230) 5.690 0.745 ( -0.000 -2.065 4.575) 5.019 0.805 ( 0.000 -2.439 -1.497) 2.862 0.861 ( -0.000 7.067 19.036) 20.306 0.932 ( -0.000 5.521 4.613) 7.194 1.270 ( 0.000 -0.452 -3.342) 3.372 1.367 ( -0.000 3.784 2.251) 4.403 1.500 ( 0.000 -5.071 -2.873) 5.828 1.603 ( 0.000 1.648 -1.922) 2.532 1.661 ( 0.000 -3.063 -2.559) 3.991 1.706 ( 0.000 -6.249 0.974) 6.324 1.764 ( 0.000 -3.913 0.612) 3.961 1.776 ( -0.000 -0.161 1.261) 1.271 1.817 ( 0.000 -0.225 -0.054) 0.231 1.887 ( -0.000 2.272 -1.370) 2.653 1.927 ( -0.000 2.945 2.055) 3.591 2.241 ( -0.000 0.369 9.351) 9.358 2.439 ( -0.000 -1.517 3.483) 3.799 2.705 ( 0.000 -3.966 -3.920) 5.577 2.774 ( 0.000 -0.604 -1.177) 1.323 2.981 ( -0.000 -0.251 6.318) 6.323 3.187 ( 0.000 1.614 -27.490) 27.537 4.011 ( -0.000 -0.335 4.575) 4.587 4.117 ( -0.000 9.548 3.913) 10.319 4.249 ( -0.000 2.266 -0.757) 2.389 4.392 ( -0.000 12.077 2.040) 12.248 4.490 ( -0.000 3.167 22.851) 23.069 5.054 ( -0.000 -0.825 1.595) 1.796 5.091 ( -0.000 1.949 0.714) 2.075 5.400 ( 0.000 -5.573 -5.807) 8.049 5.524 ( 0.000 -5.271 -8.113) 9.675 5.582 ( 0.000 0.682 -8.758) 8.784 7.149 ( -0.000 -2.706 5.101) 5.774 7.195 ( -0.000 0.895 6.830) 6.888 7.328 ( 0.000 -5.508 -2.299) 5.969 7.423 ( 0.000 1.469 -1.805) 2.327 7.765 ( 0.000 1.023 -2.001) 2.247 7.796 ( 0.000 -10.146 0.510) 10.158 8.292 ( -0.000 -17.319 19.664) 26.203 8.731 ( 0.000 -2.729 -6.204) 6.778 12.725 ( -0.000 5.398 1.879) 5.716 13.715 ( 0.000 -1.264 -2.014) 2.378 13.749 ( 0.000 -7.291 1.661) 7.478 13.775 ( 0.000 -2.145 -4.549) 5.030 13.873 ( 0.000 0.888 -4.102) 4.197 13.971 ( 0.000 -1.736 -2.186) 2.791 13.982 ( -0.000 2.985 1.549) 3.363 14.112 ( 0.000 -4.047 -2.571) 4.794 14.250 ( 0.000 1.990 -3.919) 4.395 14.485 ( -0.000 0.440 0.313) 0.540 14.601 ( -0.000 4.507 1.678) 4.810 15.000 ( 0.000 -18.635 8.992) 20.691 16.752 ( 0.000 -5.273 -3.448) 6.300 16.957 ( -0.000 2.171 -0.766) 2.302 17.114 ( 0.000 -8.645 5.432) 10.210 17.465 ( 0.000 3.872 -6.189) 7.300 17.643 ( 0.000 2.705 -2.347) 3.582 17.744 ( 0.000 5.770 -7.482) 9.449 17.837 ( -0.000 5.101 7.074) 8.722 17.942 ( -0.000 8.160 3.521) 8.887 18.006 ( -0.000 11.000 -1.197) 11.065 18.467 ( -0.000 10.423 -7.094) 12.608 18.871 ( -0.000 3.678 -2.359) 4.370 19.589 ( 0.000 -3.238 -1.299) 3.489 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -2.102 4.973 -0.857) 5.467 0.602 ( 7.419 8.448 1.362) 11.325 0.721 ( -4.709 -5.211 2.844) 7.577 0.773 ( 0.812 -2.499 2.638) 3.723 0.819 ( 0.109 1.802 3.876) 4.276 1.015 ( 4.253 1.968 6.742) 8.210 1.165 ( 0.730 4.434 10.199) 11.145 1.215 ( -0.797 0.794 -1.028) 1.524 1.418 ( -1.032 -0.877 0.829) 1.588 1.437 ( -0.619 -0.419 2.316) 2.434 1.581 ( -1.027 -1.325 -0.447) 1.735 1.593 ( -0.506 -1.089 -5.107) 5.247 1.686 ( -4.380 -1.376 -1.011) 4.701 1.693 ( 1.944 -0.790 0.922) 2.292 1.773 ( -2.965 0.869 1.047) 3.263 1.853 ( 3.295 0.104 -0.036) 3.297 1.920 ( 3.204 1.478 0.085) 3.530 1.991 ( 1.213 1.883 2.733) 3.534 2.369 ( -0.845 -0.373 9.989) 10.031 2.410 ( -5.082 -2.874 2.912) 6.525 2.566 ( -5.849 -4.057 -5.682) 9.108 2.731 ( -2.388 -0.740 -3.872) 4.608 2.947 ( 3.839 2.947 -20.113) 20.688 3.064 ( -1.361 -0.873 11.385) 11.499 4.104 ( 2.698 0.864 7.144) 7.685 4.244 ( 1.102 3.405 -2.471) 4.349 4.325 ( 6.471 8.896 3.812) 11.643 4.543 ( 1.077 12.137 4.393) 12.952 4.780 ( 3.104 2.788 17.825) 18.307 5.041 ( -1.217 -1.496 -0.978) 2.162 5.125 ( 1.154 0.555 2.585) 2.885 5.257 ( -1.583 -3.977 -9.589) 10.501 5.370 ( -2.899 -5.257 -6.850) 9.108 5.456 ( -2.442 -0.207 -9.013) 9.340 7.179 ( 0.785 -4.578 4.867) 6.727 7.246 ( 0.117 -3.914 -3.260) 5.095 7.278 ( -0.440 0.095 5.128) 5.148 7.416 ( 0.400 2.411 -2.359) 3.396 7.683 ( -4.449 -7.184 1.268) 8.545 7.750 ( -0.778 1.119 -1.491) 2.020 8.349 ( -1.749 -5.524 12.652) 13.916 8.602 ( -1.749 -3.821 -8.826) 9.775 12.836 ( 3.830 7.430 2.422) 8.703 13.565 ( -9.453 -3.353 -1.639) 10.163 13.725 ( 2.121 -2.985 -0.823) 3.753 13.777 ( 4.350 -4.086 -3.788) 7.068 13.813 ( -1.010 -0.969 -5.107) 5.295 13.906 ( 3.198 -4.836 -3.938) 7.009 13.999 ( -0.724 1.461 0.122) 1.635 14.137 ( 3.480 -3.267 3.467) 5.899 14.215 ( -1.067 1.902 -3.280) 3.939 14.407 ( -8.153 2.846 -0.896) 8.682 14.694 ( 4.776 3.310 -0.490) 5.832 14.933 ( -1.502 -8.713 3.688) 9.580 16.696 ( 2.894 -5.931 -3.290) 7.374 16.907 ( -6.482 -1.067 1.410) 6.719 17.155 ( 4.676 -6.033 7.276) 10.545 17.444 ( 1.210 4.208 -7.331) 8.539 17.623 ( -8.540 10.169 -5.877) 14.522 17.653 ( 2.773 -3.982 0.714) 4.905 17.925 ( -7.118 5.242 5.552) 10.439 18.015 ( -1.291 6.271 -0.004) 6.402 18.166 ( 7.170 6.232 4.844) 10.663 18.552 ( 5.777 0.304 -1.855) 6.075 18.924 ( 6.874 5.553 -3.098) 9.364 19.518 ( -2.495 -4.507 -1.747) 5.440 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -1.839 2.758 -1.882) 3.811 0.614 ( -6.117 -4.286 2.384) 7.841 0.705 ( 2.552 0.690 -2.155) 3.411 0.797 ( 0.027 -2.915 2.886) 4.102 0.947 ( 4.980 7.673 3.331) 9.735 1.081 ( 0.307 2.075 -7.068) 7.373 1.205 ( 1.301 -1.169 4.474) 4.803 1.305 ( -2.275 -0.852 7.715) 8.088 1.389 ( 0.174 -0.641 -0.119) 0.675 1.495 ( -0.611 2.606 0.617) 2.746 1.503 ( -1.440 -1.515 -3.903) 4.427 1.546 ( -2.935 2.411 -2.115) 4.347 1.620 ( 0.316 -1.744 0.699) 1.906 1.708 ( -2.165 -1.445 -0.414) 2.636 1.790 ( 2.907 3.726 0.818) 4.796 1.903 ( 3.003 0.982 -1.341) 3.433 1.982 ( 2.756 0.273 1.868) 3.340 2.069 ( 1.636 3.826 4.036) 5.797 2.233 ( -9.095 -6.554 0.280) 11.214 2.324 ( -10.023 -2.763 -2.695) 10.741 2.557 ( 2.264 2.127 5.727) 6.516 2.593 ( -4.328 0.656 -8.775) 9.806 2.880 ( 4.760 1.393 -8.903) 10.191 3.200 ( -2.558 -1.805 19.376) 19.628 4.195 ( 0.871 -0.402 -5.466) 5.549 4.260 ( 0.855 1.540 8.292) 8.477 4.553 ( 6.287 8.786 1.811) 10.954 4.701 ( 0.158 8.036 4.199) 9.069 4.969 ( 2.473 -1.033 1.016) 2.866 5.020 ( -1.541 -1.531 -5.017) 5.467 5.069 ( 1.203 0.056 -1.329) 1.794 5.151 ( -3.703 -1.012 -6.262) 7.345 5.275 ( 1.237 -0.797 5.996) 6.173 5.325 ( -2.898 -1.908 -3.286) 4.778 7.157 ( 1.235 -4.078 -6.698) 7.938 7.215 ( 2.336 -4.059 3.862) 6.070 7.325 ( -1.389 1.997 2.365) 3.393 7.394 ( -1.729 -1.605 -1.024) 2.572 7.630 ( -0.009 -0.483 2.663) 2.706 7.719 ( -3.428 0.673 -0.109) 3.495 8.421 ( -2.430 -3.982 -10.666) 11.642 8.441 ( 1.291 -1.504 8.594) 8.820 13.010 ( 6.341 8.251 2.464) 10.694 13.369 ( -11.157 -3.060 -1.072) 11.619 13.720 ( 2.494 -1.196 -3.197) 4.227 13.732 ( 1.629 -3.338 -3.657) 5.213 13.768 ( 3.798 -2.578 -2.825) 5.390 13.901 ( 3.994 -5.710 -0.279) 6.974 14.009 ( 1.012 0.716 -0.390) 1.299 14.114 ( -4.665 -3.085 1.478) 5.784 14.229 ( 2.953 1.671 -3.434) 4.828 14.345 ( -2.864 2.742 2.462) 4.667 14.766 ( 4.268 1.260 -2.448) 5.079 14.891 ( -2.109 -1.857 1.335) 3.111 16.663 ( 3.000 -3.704 -2.331) 5.306 16.824 ( -5.853 -1.994 3.365) 7.040 17.252 ( 4.061 -2.723 -2.546) 5.513 17.378 ( -2.010 1.075 -0.476) 2.328 17.591 ( -1.195 5.515 0.881) 5.711 17.676 ( 2.214 -1.509 -0.166) 2.685 17.919 ( -5.920 5.938 3.449) 9.067 18.017 ( -5.171 3.702 2.503) 6.835 18.368 ( 6.802 4.161 3.190) 8.588 18.543 ( -2.044 -2.461 -1.974) 3.760 19.085 ( 11.146 4.666 -1.504) 12.176 19.404 ( -4.353 -5.230 -1.682) 7.009 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.447 ( 2.612 3.032 -0.793) 4.079 0.542 ( -3.522 -1.842 2.862) 4.898 0.711 ( 1.991 -0.829 -2.097) 3.009 0.802 ( -0.525 -2.514 2.985) 3.938 0.955 ( -2.997 -0.143 -9.741) 10.192 1.101 ( 1.127 2.761 -0.001) 2.982 1.172 ( -5.255 -2.244 -0.703) 5.757 1.291 ( -4.013 0.386 -1.241) 4.218 1.359 ( -1.210 -0.237 -4.633) 4.794 1.396 ( -3.273 -0.004 -1.330) 3.533 1.507 ( 0.264 4.045 0.993) 4.173 1.590 ( 1.566 0.526 2.871) 3.313 1.622 ( -2.127 -2.144 -2.029) 3.639 1.662 ( 1.795 0.645 0.381) 1.944 1.863 ( 1.831 0.236 -0.877) 2.044 1.906 ( -1.508 1.060 0.659) 1.958 2.051 ( -4.866 -4.437 -0.065) 6.585 2.079 ( 4.064 -0.119 1.141) 4.223 2.143 ( -4.608 1.978 0.297) 5.023 2.226 ( -1.341 4.557 2.157) 5.217 2.438 ( 0.607 -0.420 -4.517) 4.577 2.668 ( 2.362 1.280 2.345) 3.566 2.873 ( 3.458 0.701 -4.950) 6.078 3.391 ( -4.370 -1.567 24.825) 25.255 4.098 ( -1.338 -1.732 -7.002) 7.336 4.377 ( -0.408 0.197 8.132) 8.145 4.634 ( -1.675 4.944 -3.621) 6.353 4.693 ( -8.673 -0.180 -4.388) 9.721 4.759 ( -7.002 -2.340 -14.300) 16.094 5.004 ( 1.024 0.215 -0.347) 1.102 5.102 ( 4.520 3.044 -1.832) 5.749 5.202 ( 4.675 1.419 3.849) 6.219 5.219 ( 0.003 -3.707 2.015) 4.219 5.453 ( 3.513 2.159 9.424) 10.286 7.073 ( 2.009 -2.447 -6.641) 7.357 7.238 ( -1.931 -0.728 -1.664) 2.651 7.310 ( 3.065 -3.345 0.973) 4.640 7.388 ( -0.060 0.544 2.297) 2.361 7.645 ( -5.848 -0.152 0.041) 5.850 7.705 ( 1.892 2.160 2.886) 4.071 8.228 ( -1.936 -3.024 -11.210) 11.772 8.556 ( 3.665 0.048 5.812) 6.871 13.160 ( -11.827 -2.652 -0.750) 12.144 13.212 ( 7.557 7.677 2.193) 10.993 13.709 ( 3.663 -2.248 -2.327) 4.888 13.739 ( 5.101 -0.169 -3.348) 6.104 13.791 ( 3.524 -1.957 0.551) 4.069 13.904 ( 2.502 -5.900 1.193) 6.518 14.030 ( 1.748 0.247 -0.402) 1.810 14.051 ( -1.725 -0.341 -0.412) 1.806 14.206 ( -0.816 2.142 -4.427) 4.986 14.414 ( 1.388 0.139 6.669) 6.813 14.774 ( 2.027 -1.385 -4.429) 5.064 14.870 ( -2.435 1.806 0.677) 3.106 16.677 ( 4.551 -0.965 -1.347) 4.843 16.787 ( -3.030 -1.752 4.703) 5.863 17.126 ( -2.717 0.111 -11.241) 11.565 17.463 ( 5.156 -1.023 4.184) 6.718 17.649 ( 0.725 1.048 2.403) 2.719 17.683 ( -2.596 0.339 4.020) 4.797 17.910 ( -3.655 1.160 -0.197) 3.839 18.039 ( -4.360 8.552 7.005) 11.883 18.423 ( -6.431 -3.122 -3.349) 7.894 18.500 ( 5.314 1.270 0.327) 5.474 19.271 ( -4.979 -4.890 -0.769) 7.021 19.272 ( 10.017 2.855 -0.199) 10.418 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -1.810 0.221 2.697) 3.255 0.559 ( 7.573 2.751 1.005) 8.119 0.657 ( -4.221 -4.153 -6.939) 9.122 0.745 ( -5.229 -0.359 -3.344) 6.217 0.835 ( -0.593 -0.119 0.760) 0.971 0.961 ( -9.526 -3.601 -3.332) 10.715 1.047 ( -11.707 0.338 -4.085) 12.404 1.241 ( 6.178 -0.601 -5.696) 8.425 1.350 ( -2.009 -0.651 1.140) 2.400 1.375 ( 0.700 2.792 3.735) 4.715 1.529 ( -2.421 2.056 -3.135) 4.463 1.581 ( 3.134 2.493 -0.498) 4.036 1.648 ( 1.901 0.058 1.249) 2.276 1.706 ( 2.423 -0.304 0.411) 2.476 1.824 ( -3.729 -2.026 1.078) 4.379 1.902 ( -2.040 -0.425 -1.837) 2.778 1.940 ( -2.002 -2.841 0.665) 3.539 2.052 ( -6.714 -0.325 1.526) 6.893 2.153 ( 1.523 0.436 -5.078) 5.319 2.268 ( 5.240 4.006 0.151) 6.597 2.566 ( 7.816 2.666 5.476) 9.909 2.712 ( 2.483 -0.295 -1.029) 2.704 2.878 ( 2.010 0.660 -2.399) 3.199 3.596 ( -4.949 -0.759 24.294) 24.804 3.992 ( -1.069 -1.257 -5.462) 5.706 4.392 ( -6.597 -2.255 -18.221) 19.509 4.416 ( -3.783 -2.416 2.380) 5.081 4.488 ( -15.620 -2.073 -0.601) 15.768 4.559 ( -7.028 4.006 -2.903) 8.594 5.049 ( 0.667 -0.561 1.148) 1.441 5.097 ( 0.399 1.902 0.998) 2.185 5.271 ( 4.661 -1.679 -1.748) 5.254 5.386 ( 9.599 2.356 3.895) 10.624 5.602 ( 2.407 1.140 5.797) 6.379 7.035 ( 3.228 -0.719 -4.211) 5.355 7.158 ( -2.715 -0.146 -2.727) 3.851 7.360 ( 0.507 -4.352 4.027) 5.951 7.431 ( 6.357 1.496 -3.352) 7.341 7.533 ( -7.852 1.042 -0.950) 7.978 7.775 ( 1.422 0.987 1.631) 2.378 8.071 ( -1.686 -1.491 -7.604) 7.930 8.674 ( 4.724 0.536 2.991) 5.617 12.957 ( -11.358 -1.837 -0.497) 11.516 13.414 ( 8.647 5.595 1.555) 10.416 13.728 ( 2.335 -2.078 -0.053) 3.126 13.777 ( 6.615 -1.602 -3.902) 7.846 13.853 ( 2.832 1.329 1.842) 3.630 13.909 ( 1.385 -2.750 1.096) 3.268 14.049 ( 2.376 0.292 -0.756) 2.510 14.064 ( 3.162 -1.495 0.710) 3.569 14.162 ( -1.527 2.212 -2.656) 3.778 14.514 ( 0.362 0.224 7.705) 7.717 14.710 ( -1.644 -1.038 -5.225) 5.575 14.848 ( -1.917 0.370 -1.067) 2.225 16.753 ( 6.807 1.150 -0.381) 6.914 16.808 ( 0.042 -2.276 4.948) 5.447 16.983 ( -0.473 0.921 -8.847) 8.907 17.559 ( 4.983 -0.994 -0.044) 5.082 17.654 ( -1.131 -0.692 2.093) 2.477 17.724 ( -2.914 2.341 5.672) 6.793 17.837 ( -5.107 0.032 -1.116) 5.228 18.149 ( -3.779 6.971 7.065) 10.620 18.237 ( -9.360 -2.849 -3.095) 10.262 18.578 ( 6.578 -0.868 -0.567) 6.660 19.155 ( -5.195 -3.442 1.048) 6.319 19.432 ( 8.346 1.555 0.223) 8.493 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( -12.682 0.000 0.000) 12.682 0.477 ( -13.141 0.000 0.000) 13.141 0.680 ( 1.107 -0.000 -0.000) 1.107 0.685 ( -8.458 0.000 0.000) 8.458 0.735 ( -3.455 0.000 0.000) 3.455 0.855 ( -1.309 0.000 0.000) 1.309 0.883 ( -1.032 0.000 0.000) 1.032 1.321 ( 3.230 -0.000 -0.000) 3.230 1.345 ( 0.034 -0.000 -0.000) 0.034 1.429 ( 6.662 -0.000 -0.000) 6.662 1.532 ( 3.545 -0.000 -0.000) 3.545 1.645 ( 3.570 -0.000 -0.000) 3.570 1.678 ( 1.203 -0.000 -0.000) 1.203 1.740 ( 2.289 -0.000 -0.000) 2.289 1.772 ( -2.954 0.000 0.000) 2.954 1.835 ( -1.843 0.000 0.000) 1.843 1.923 ( -1.059 0.000 0.000) 1.059 1.978 ( -4.372 0.000 0.000) 4.372 2.121 ( -1.467 0.000 0.000) 1.467 2.360 ( 3.752 -0.000 -0.000) 3.752 2.729 ( 5.342 -0.000 -0.000) 5.342 2.732 ( 3.142 -0.000 -0.000) 3.142 2.885 ( 0.389 -0.000 -0.000) 0.389 3.734 ( -1.405 0.000 0.000) 1.405 3.928 ( -0.583 0.000 0.000) 0.583 4.124 ( -7.324 0.000 0.000) 7.324 4.223 ( -14.956 0.000 0.000) 14.956 4.360 ( -6.012 0.000 0.000) 6.012 4.455 ( -7.360 0.000 0.000) 7.360 5.035 ( -0.512 0.000 0.000) 0.512 5.206 ( 3.642 -0.000 -0.000) 3.642 5.255 ( 1.857 -0.000 -0.000) 1.857 5.559 ( 8.092 -0.000 -0.000) 8.092 5.668 ( 1.276 -0.000 -0.000) 1.276 7.061 ( 3.706 -0.000 -0.000) 3.706 7.110 ( -1.358 0.000 0.000) 1.358 7.307 ( -4.913 0.000 0.000) 4.913 7.452 ( -3.063 0.000 0.000) 3.063 7.524 ( 7.613 -0.000 -0.000) 7.613 7.796 ( -0.130 0.000 0.000) 0.130 7.985 ( -2.899 0.000 0.000) 2.899 8.762 ( 4.066 -0.000 -0.000) 4.066 12.793 ( -8.787 0.000 0.000) 8.787 13.587 ( 9.483 -0.000 -0.000) 9.483 13.737 ( 0.916 -0.000 -0.000) 0.916 13.832 ( 5.056 -0.000 -0.000) 5.056 13.910 ( 0.760 -0.000 -0.000) 0.760 13.913 ( 0.981 -0.000 -0.000) 0.981 14.047 ( -2.509 0.000 0.000) 2.509 14.129 ( 5.269 -0.000 -0.000) 5.269 14.177 ( 3.942 -0.000 -0.000) 3.942 14.580 ( -2.376 0.000 0.000) 2.376 14.599 ( -4.680 0.000 0.000) 4.680 14.806 ( -1.138 0.000 0.000) 1.138 16.825 ( 0.639 -0.000 -0.000) 0.639 16.877 ( 7.620 -0.000 -0.000) 7.620 16.969 ( 5.002 -0.000 -0.000) 5.002 17.579 ( -0.614 0.000 0.000) 0.614 17.679 ( 1.587 -0.000 -0.000) 1.587 17.728 ( -4.331 0.000 0.000) 4.331 17.762 ( -1.778 0.000 0.000) 1.778 18.038 ( -10.928 0.000 0.000) 10.928 18.162 ( -5.115 0.000 0.000) 5.115 18.695 ( 8.499 -0.000 -0.000) 8.499 19.085 ( -4.108 0.000 0.000) 4.108 19.546 ( 5.766 -0.000 -0.000) 5.766 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -0.000 4.333 -0.360) 4.348 0.563 ( -0.000 5.092 -1.527) 5.316 0.720 ( 0.000 -3.204 -0.445) 3.235 0.789 ( -0.000 -3.590 3.975) 5.356 0.943 ( -0.000 3.958 9.403) 10.202 1.015 ( 0.000 2.457 -4.136) 4.811 1.181 ( -0.000 -1.562 3.053) 3.430 1.331 ( -0.000 1.045 7.914) 7.982 1.427 ( -0.000 -0.279 0.602) 0.663 1.450 ( 0.000 -0.284 -1.255) 1.287 1.513 ( 0.000 -0.148 -4.200) 4.203 1.586 ( 0.000 3.913 -3.710) 5.392 1.690 ( -0.000 -0.829 2.854) 2.972 1.718 ( 0.000 -3.102 1.307) 3.366 1.805 ( -0.000 0.720 0.184) 0.743 1.838 ( -0.000 0.546 0.743) 0.922 1.903 ( -0.000 2.240 -0.444) 2.284 2.028 ( -0.000 1.756 3.386) 3.814 2.410 ( 0.000 -9.587 -0.654) 9.610 2.509 ( 0.000 -0.809 -9.378) 9.413 2.510 ( -0.000 3.678 8.487) 9.250 2.734 ( 0.000 -0.236 -0.913) 0.943 2.752 ( 0.000 4.536 -10.412) 11.357 3.236 ( -0.000 -1.550 19.107) 19.170 4.155 ( -0.000 2.057 0.397) 2.095 4.272 ( -0.000 1.258 5.335) 5.481 4.392 ( -0.000 10.274 3.491) 10.851 4.700 ( -0.000 13.503 2.949) 13.821 4.922 ( -0.000 -1.168 5.380) 5.506 5.037 ( -0.000 0.735 3.754) 3.825 5.069 ( 0.000 -1.190 -12.116) 12.175 5.181 ( 0.000 -0.328 -0.453) 0.560 5.288 ( 0.000 -5.996 -1.779) 6.254 5.382 ( 0.000 -0.681 -5.959) 5.997 7.123 ( 0.000 -5.871 -4.642) 7.485 7.189 ( 0.000 -5.568 2.673) 6.176 7.357 ( -0.000 1.142 3.048) 3.255 7.405 ( -0.000 1.373 -0.352) 1.418 7.659 ( 0.000 -5.853 0.076) 5.854 7.769 ( -0.000 2.314 0.903) 2.484 8.431 ( -0.000 -4.563 8.412) 9.570 8.464 ( 0.000 -5.028 -10.667) 11.793 12.912 ( -0.000 9.165 2.819) 9.589 13.629 ( 0.000 -2.959 -2.476) 3.858 13.634 ( 0.000 -2.747 -4.272) 5.079 13.665 ( 0.000 -3.592 -0.984) 3.724 13.756 ( 0.000 -5.029 -5.833) 7.701 13.767 ( 0.000 -2.353 -2.737) 3.610 14.024 ( -0.000 0.120 0.114) 0.166 14.115 ( -0.000 -1.449 3.035) 3.363 14.202 ( 0.000 1.578 -2.679) 3.109 14.530 ( -0.000 4.123 -0.101) 4.124 14.597 ( 0.000 -3.707 -3.968) 5.430 14.920 ( 0.000 -4.529 3.135) 5.508 16.601 ( 0.000 -4.443 -1.673) 4.748 16.989 ( -0.000 1.078 1.053) 1.507 17.106 ( -0.000 -9.283 7.282) 11.799 17.415 ( 0.000 5.840 -5.713) 8.169 17.606 ( 0.000 -4.812 1.408) 5.013 17.691 ( 0.000 9.615 -9.346) 13.409 18.071 ( -0.000 4.778 5.415) 7.221 18.179 ( -0.000 4.264 4.299) 6.055 18.189 ( -0.000 8.855 4.167) 9.786 18.497 ( -0.000 -0.128 1.876) 1.880 18.880 ( -0.000 4.431 -2.999) 5.351 19.470 ( 0.000 -5.355 -2.321) 5.836 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( -4.982 3.222 -0.281) 5.940 0.632 ( 1.403 -0.538 -0.601) 1.618 0.677 ( -1.285 -1.960 -0.588) 2.416 0.798 ( 0.369 -3.805 2.777) 4.724 0.945 ( -0.156 3.562 -7.650) 8.440 1.088 ( 0.537 5.159 4.844) 7.098 1.233 ( 0.559 -1.233 4.445) 4.646 1.358 ( -2.039 -1.169 -3.579) 4.281 1.404 ( -0.005 -2.034 3.908) 4.406 1.466 ( 1.736 1.218 0.243) 2.134 1.504 ( 0.656 3.861 -3.029) 4.951 1.577 ( 0.650 1.581 -2.076) 2.689 1.637 ( -6.714 -2.197 0.485) 7.081 1.726 ( -0.609 0.502 1.260) 1.487 1.817 ( -1.041 1.986 0.444) 2.286 1.866 ( 2.825 1.889 0.044) 3.399 1.954 ( 3.724 0.646 1.236) 3.977 2.108 ( 3.095 1.653 4.109) 5.404 2.261 ( -4.699 -9.510 -2.351) 10.865 2.357 ( -4.533 -0.215 -7.222) 8.529 2.616 ( -0.136 2.792 3.219) 4.263 2.652 ( -8.005 3.329 -1.865) 8.868 2.761 ( 3.248 0.120 -2.327) 3.997 3.476 ( -1.203 -0.612 25.094) 25.130 4.122 ( -0.209 -0.761 -5.531) 5.587 4.381 ( -0.486 2.553 9.428) 9.780 4.549 ( 5.411 6.940 0.331) 8.807 4.787 ( -0.269 4.906 -7.585) 9.037 4.906 ( -2.474 3.509 -5.961) 7.346 4.917 ( 2.105 0.354 -2.658) 3.409 5.120 ( -0.319 -0.942 3.130) 3.284 5.143 ( -2.860 0.065 -2.704) 3.936 5.250 ( 0.478 -3.883 0.139) 3.915 5.359 ( 1.512 -0.308 5.065) 5.295 7.026 ( 1.118 -4.492 -5.558) 7.233 7.182 ( 1.580 -4.837 2.369) 5.613 7.346 ( -1.414 0.947 -3.529) 3.918 7.436 ( -1.612 0.194 4.315) 4.610 7.628 ( 1.213 -2.286 0.696) 2.680 7.797 ( -2.380 2.182 3.058) 4.447 8.282 ( -1.282 -4.982 -11.302) 12.418 8.487 ( 0.978 -2.016 5.379) 5.827 13.045 ( 3.057 8.902 2.436) 9.723 13.490 ( -8.384 -1.461 -1.329) 8.613 13.591 ( 2.162 -4.148 -4.535) 6.515 13.648 ( 1.967 -3.147 -1.722) 4.092 13.665 ( 3.003 -1.770 -3.209) 4.738 13.784 ( 4.922 -3.584 -0.716) 6.130 14.004 ( -1.393 0.329 -0.765) 1.623 14.154 ( -1.019 -3.617 3.118) 4.883 14.188 ( 1.337 2.913 -1.910) 3.731 14.426 ( -4.596 -1.682 -1.028) 5.001 14.643 ( 6.343 0.033 -3.406) 7.200 14.925 ( -0.759 0.053 1.628) 1.797 16.571 ( 2.159 -3.096 -0.939) 3.890 16.948 ( -6.257 -1.458 4.077) 7.609 17.152 ( 2.854 -3.216 -0.455) 4.324 17.394 ( -0.674 2.426 -1.987) 3.208 17.601 ( 2.031 -5.453 2.634) 6.387 17.668 ( 0.692 9.175 -6.178) 11.083 18.098 ( -7.238 2.585 4.017) 8.672 18.202 ( -5.399 6.014 4.951) 9.478 18.350 ( 4.424 4.442 2.601) 6.787 18.528 ( 0.012 -1.487 0.290) 1.515 18.950 ( 8.560 3.615 -1.646) 9.436 19.381 ( -1.980 -5.207 -2.258) 6.011 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -2.965 2.557 0.467) 3.943 0.577 ( -2.610 -3.021 -0.336) 4.006 0.668 ( 0.797 -0.640 -0.625) 1.198 0.807 ( 0.958 -3.096 2.455) 4.066 0.885 ( -0.663 2.558 -6.884) 7.374 1.138 ( -3.228 1.684 -0.093) 3.642 1.226 ( -2.708 -0.620 0.959) 2.939 1.298 ( -1.267 1.342 -5.334) 5.644 1.405 ( -6.027 -0.449 2.876) 6.693 1.431 ( -2.072 0.463 -0.857) 2.290 1.548 ( 1.844 3.430 0.844) 3.984 1.586 ( 1.187 0.213 -0.103) 1.210 1.591 ( 1.400 -1.718 0.411) 2.254 1.689 ( -3.941 -0.062 -0.007) 3.942 1.832 ( 1.128 0.439 -0.530) 1.321 1.932 ( 0.721 4.248 0.484) 4.336 2.032 ( 3.927 -1.382 1.394) 4.390 2.090 ( -5.103 -5.162 -1.514) 7.414 2.196 ( -1.657 2.444 0.322) 2.970 2.297 ( 5.977 -0.881 1.959) 6.351 2.454 ( -14.215 1.036 -2.463) 14.464 2.674 ( 0.433 1.227 0.667) 1.462 2.787 ( 3.437 -0.027 -1.590) 3.787 3.732 ( -3.301 0.165 24.276) 24.500 4.036 ( -1.497 -1.091 -5.310) 5.624 4.474 ( -1.137 -0.104 5.737) 5.850 4.522 ( -0.940 -1.042 -17.818) 17.873 4.697 ( -1.454 5.147 -2.580) 5.938 4.883 ( -8.245 1.172 1.480) 8.459 4.985 ( 2.995 2.948 1.050) 4.332 5.056 ( 1.533 2.821 -2.774) 4.243 5.147 ( 3.781 -4.848 0.227) 6.152 5.218 ( -1.131 -1.567 1.418) 2.397 5.493 ( 4.773 1.206 5.197) 7.158 6.962 ( 1.688 -2.256 -3.760) 4.699 7.215 ( 3.891 -1.908 1.264) 4.514 7.269 ( -3.158 -0.866 -2.654) 4.215 7.443 ( -2.828 0.287 2.402) 3.722 7.667 ( 2.751 -0.063 0.862) 2.883 7.793 ( -5.370 1.366 3.200) 6.398 8.107 ( -0.939 -3.063 -8.698) 9.270 8.551 ( 2.937 -0.553 2.714) 4.037 13.198 ( 5.425 5.984 1.465) 8.209 13.320 ( -11.632 -0.966 -0.329) 11.677 13.572 ( 4.864 -2.434 -2.410) 5.949 13.645 ( 3.911 -0.891 -2.034) 4.497 13.720 ( 6.147 -1.304 0.879) 6.345 13.807 ( 3.317 -2.937 -1.096) 4.564 13.991 ( 1.067 -0.078 -0.775) 1.321 14.097 ( -4.278 -1.604 0.624) 4.612 14.204 ( -0.831 1.733 -1.425) 2.393 14.424 ( 4.214 -1.534 2.548) 5.158 14.675 ( 3.178 0.119 -3.364) 4.629 14.926 ( -1.754 1.037 0.610) 2.127 16.588 ( 3.864 -1.339 -0.527) 4.123 16.904 ( -5.515 -1.621 6.155) 8.422 17.068 ( -3.917 0.780 -8.269) 9.183 17.424 ( 2.991 -0.517 1.538) 3.403 17.626 ( 2.528 -2.176 1.052) 3.497 17.732 ( 3.705 3.957 -0.069) 5.421 18.026 ( -8.617 1.035 2.043) 8.916 18.257 ( -3.313 6.786 6.658) 10.067 18.429 ( 2.822 -0.384 -1.769) 3.352 18.463 ( -5.263 -1.384 -1.437) 5.628 19.122 ( 11.700 1.699 -0.331) 11.828 19.281 ( -3.277 -3.455 -1.302) 4.937 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.489 ( 3.283 -0.000 -0.000) 3.283 0.545 ( 0.507 -0.000 -0.000) 0.507 0.656 ( -1.766 0.000 0.000) 1.766 0.804 ( -5.292 0.000 0.000) 5.292 0.830 ( 1.281 -0.000 -0.000) 1.281 1.089 ( -6.321 0.000 0.000) 6.321 1.146 ( -5.328 0.000 0.000) 5.328 1.180 ( -5.813 0.000 0.000) 5.813 1.394 ( -3.493 0.000 0.000) 3.493 1.410 ( 1.514 -0.000 -0.000) 1.514 1.545 ( -3.881 0.000 0.000) 3.881 1.590 ( -0.046 0.000 0.000) 0.046 1.622 ( 2.286 -0.000 -0.000) 2.286 1.673 ( 1.493 -0.000 -0.000) 1.493 1.839 ( 0.132 -0.000 -0.000) 0.132 1.949 ( -1.573 0.000 0.000) 1.573 1.963 ( -5.018 0.000 0.000) 5.018 2.093 ( 2.289 -0.000 -0.000) 2.289 2.216 ( 3.510 -0.000 -0.000) 3.510 2.217 ( -13.375 0.000 0.000) 13.375 2.466 ( 10.880 -0.000 -0.000) 10.880 2.683 ( 0.265 -0.000 -0.000) 0.265 2.828 ( 3.238 -0.000 -0.000) 3.238 3.864 ( -5.930 0.000 0.000) 5.930 3.950 ( -0.638 0.000 0.000) 0.638 4.328 ( -5.038 0.000 0.000) 5.038 4.474 ( -2.587 0.000 0.000) 2.587 4.662 ( -5.327 0.000 0.000) 5.327 4.709 ( -14.507 0.000 0.000) 14.507 5.054 ( -0.328 0.000 0.000) 0.328 5.068 ( 4.806 -0.000 -0.000) 4.806 5.213 ( 0.318 -0.000 -0.000) 0.318 5.260 ( 10.699 -0.000 -0.000) 10.699 5.596 ( 3.820 -0.000 -0.000) 3.820 6.961 ( 2.572 -0.000 -0.000) 2.572 7.189 ( -3.813 0.000 0.000) 3.813 7.301 ( 6.677 -0.000 -0.000) 6.677 7.411 ( -3.110 0.000 0.000) 3.110 7.655 ( -6.722 0.000 0.000) 6.722 7.768 ( 0.620 -0.000 -0.000) 0.620 8.035 ( -0.450 0.000 0.000) 0.450 8.622 ( 4.525 -0.000 -0.000) 4.525 13.129 ( -12.742 0.000 0.000) 12.742 13.331 ( 7.396 -0.000 -0.000) 7.396 13.636 ( 6.863 -0.000 -0.000) 6.863 13.687 ( 3.154 -0.000 -0.000) 3.154 13.825 ( 3.339 -0.000 -0.000) 3.339 13.827 ( 6.411 -0.000 -0.000) 6.411 14.016 ( 2.731 -0.000 -0.000) 2.731 14.043 ( -2.070 0.000 0.000) 2.070 14.180 ( -1.692 0.000 0.000) 1.692 14.519 ( 5.260 -0.000 -0.000) 5.260 14.673 ( 0.047 -0.000 -0.000) 0.047 14.897 ( -3.238 0.000 0.000) 3.238 16.652 ( 5.940 -0.000 -0.000) 5.940 16.882 ( -4.251 0.000 0.000) 4.251 16.942 ( -2.815 0.000 0.000) 2.815 17.486 ( 4.419 -0.000 -0.000) 4.419 17.654 ( 1.374 -0.000 -0.000) 1.374 17.796 ( 1.138 -0.000 -0.000) 1.138 17.915 ( -7.768 0.000 0.000) 7.768 18.315 ( -4.618 0.000 0.000) 4.618 18.336 ( -8.192 0.000 0.000) 8.192 18.448 ( 6.445 -0.000 -0.000) 6.445 19.205 ( -3.863 0.000 0.000) 3.863 19.297 ( 10.727 -0.000 -0.000) 10.727 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -0.000 1.165 0.533) 1.281 0.603 ( -0.000 1.093 0.628) 1.261 0.662 ( 0.000 -1.360 -1.317) 1.893 0.780 ( 0.000 -3.152 0.281) 3.164 0.895 ( 0.000 2.506 -4.966) 5.562 1.178 ( -0.000 2.853 3.814) 4.763 1.266 ( -0.000 -0.551 2.549) 2.607 1.314 ( 0.000 -0.836 -4.487) 4.564 1.412 ( -0.000 -0.453 1.146) 1.232 1.478 ( -0.000 0.609 1.992) 2.083 1.497 ( -0.000 2.653 -1.589) 3.093 1.538 ( 0.000 -1.749 -1.198) 2.120 1.745 ( -0.000 0.851 0.980) 1.298 1.763 ( -0.000 3.345 0.690) 3.416 1.802 ( 0.000 -0.326 -0.353) 0.480 1.847 ( 0.000 -0.202 0.013) 0.202 1.958 ( -0.000 2.722 1.891) 3.314 2.121 ( -0.000 0.699 2.066) 2.181 2.177 ( 0.000 -8.141 -3.405) 8.825 2.328 ( 0.000 -0.110 -3.902) 3.904 2.652 ( -0.000 1.512 0.865) 1.742 2.733 ( -0.000 0.495 0.090) 0.503 2.747 ( -0.000 1.974 0.035) 1.974 3.776 ( -0.000 0.731 24.127) 24.138 4.062 ( 0.000 -0.919 -3.788) 3.898 4.485 ( 0.000 0.155 -11.871) 11.872 4.498 ( -0.000 0.900 5.858) 5.926 4.692 ( 0.000 3.719 -6.357) 7.365 4.906 ( -0.000 5.547 0.350) 5.558 4.976 ( -0.000 4.824 2.285) 5.337 5.091 ( 0.000 -7.373 -1.592) 7.543 5.125 ( 0.000 0.543 -4.738) 4.770 5.266 ( -0.000 -0.293 3.540) 3.552 5.382 ( -0.000 -0.593 3.538) 3.588 6.934 ( 0.000 -2.701 -3.312) 4.274 7.152 ( 0.000 -3.204 1.146) 3.403 7.330 ( 0.000 0.719 -2.393) 2.498 7.507 ( -0.000 1.150 3.621) 3.799 7.595 ( 0.000 -1.819 -0.080) 1.821 7.879 ( -0.000 1.960 4.596) 4.996 8.127 ( 0.000 -4.247 -9.855) 10.731 8.510 ( -0.000 -1.042 2.552) 2.757 13.112 ( -0.000 6.085 1.385) 6.240 13.505 ( 0.000 -1.668 -2.161) 2.730 13.519 ( 0.000 -1.179 -2.530) 2.791 13.596 ( 0.000 -1.961 -0.303) 1.984 13.613 ( 0.000 -2.494 -1.350) 2.835 13.708 ( 0.000 -1.045 -0.181) 1.060 14.021 ( 0.000 0.246 -0.333) 0.414 14.179 ( 0.000 0.174 -0.717) 0.738 14.184 ( -0.000 1.147 3.888) 4.053 14.372 ( 0.000 -6.323 -5.501) 8.381 14.590 ( -0.000 2.300 -0.096) 2.302 14.947 ( -0.000 0.527 0.777) 0.939 16.529 ( 0.000 -1.570 -0.231) 1.587 17.030 ( -0.000 0.660 0.723) 0.979 17.120 ( -0.000 -4.012 3.540) 5.350 17.395 ( 0.000 2.856 -2.630) 3.883 17.570 ( 0.000 -3.515 1.913) 4.002 17.640 ( 0.000 4.333 -4.947) 6.576 18.218 ( -0.000 1.785 2.021) 2.696 18.313 ( -0.000 1.553 2.237) 2.723 18.396 ( -0.000 4.733 2.381) 5.298 18.533 ( -0.000 -0.735 1.559) 1.723 18.884 ( -0.000 1.992 -1.393) 2.430 19.333 ( 0.000 -3.476 -1.655) 3.849 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -5.093 0.000 0.000) 5.093 0.591 ( -2.377 0.000 0.000) 2.377 0.652 ( 0.692 -0.000 -0.000) 0.692 0.781 ( 1.792 -0.000 -0.000) 1.792 0.872 ( -0.756 0.000 0.000) 0.756 1.200 ( -2.768 0.000 0.000) 2.768 1.263 ( -1.695 0.000 0.000) 1.695 1.275 ( 0.172 -0.000 -0.000) 0.172 1.425 ( 0.829 -0.000 -0.000) 0.829 1.497 ( -0.968 0.000 0.000) 0.968 1.525 ( 2.980 -0.000 -0.000) 2.980 1.544 ( 2.411 -0.000 -0.000) 2.411 1.641 ( -8.578 0.000 0.000) 8.578 1.741 ( -2.218 0.000 0.000) 2.218 1.832 ( -1.133 0.000 0.000) 1.133 1.927 ( 7.840 -0.000 -0.000) 7.840 1.989 ( -0.755 0.000 0.000) 0.755 2.091 ( -1.866 0.000 0.000) 1.866 2.185 ( 6.182 -0.000 -0.000) 6.182 2.269 ( -4.357 0.000 0.000) 4.357 2.664 ( -11.665 0.000 0.000) 11.665 2.675 ( 1.139 -0.000 -0.000) 1.139 2.743 ( 1.193 -0.000 -0.000) 1.193 3.961 ( -0.120 0.000 0.000) 0.120 4.011 ( -3.053 0.000 0.000) 3.053 4.374 ( 1.280 -0.000 -0.000) 1.280 4.526 ( -0.965 0.000 0.000) 0.965 4.701 ( 1.632 -0.000 -0.000) 1.632 4.989 ( -2.922 0.000 0.000) 2.922 5.009 ( 0.695 -0.000 -0.000) 0.695 5.016 ( 3.163 -0.000 -0.000) 3.163 5.070 ( -1.911 0.000 0.000) 1.911 5.255 ( -2.915 0.000 0.000) 2.915 5.451 ( 5.114 -0.000 -0.000) 5.114 6.910 ( 0.946 -0.000 -0.000) 0.946 7.162 ( 2.362 -0.000 -0.000) 2.362 7.299 ( -2.605 0.000 0.000) 2.605 7.507 ( -2.911 0.000 0.000) 2.911 7.621 ( 3.467 -0.000 -0.000) 3.467 7.904 ( -4.016 0.000 0.000) 4.016 8.030 ( 0.333 -0.000 -0.000) 0.333 8.531 ( 1.455 -0.000 -0.000) 1.455 13.170 ( 2.998 -0.000 -0.000) 2.998 13.458 ( -6.823 0.000 0.000) 6.823 13.497 ( 1.865 -0.000 -0.000) 1.865 13.581 ( 1.199 -0.000 -0.000) 1.199 13.627 ( 5.110 -0.000 -0.000) 5.110 13.741 ( 3.474 -0.000 -0.000) 3.474 13.996 ( -2.032 0.000 0.000) 2.032 14.152 ( -3.106 0.000 0.000) 3.106 14.224 ( -1.353 0.000 0.000) 1.353 14.337 ( 5.756 -0.000 -0.000) 5.756 14.620 ( 2.359 -0.000 -0.000) 2.359 14.950 ( -0.571 0.000 0.000) 0.571 16.536 ( 1.958 -0.000 -0.000) 1.958 17.013 ( -3.121 0.000 0.000) 3.121 17.084 ( -4.706 0.000 0.000) 4.706 17.400 ( 1.188 -0.000 -0.000) 1.188 17.585 ( 2.215 -0.000 -0.000) 2.215 17.671 ( 4.853 -0.000 -0.000) 4.853 18.174 ( -7.582 0.000 0.000) 7.582 18.340 ( 1.047 -0.000 -0.000) 1.047 18.415 ( -2.033 0.000 0.000) 2.033 18.516 ( -3.158 0.000 0.000) 3.158 18.964 ( 9.415 -0.000 -0.000) 9.415 19.294 ( -1.738 0.000 0.000) 1.738 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( -0.000 -0.000 5.266) 5.266 0.377 ( -0.000 -0.000 5.266) 5.266 0.806 ( -0.000 -0.000 2.476) 2.476 0.806 ( -0.000 -0.000 2.476) 2.476 0.885 ( -0.000 -0.000 4.598) 4.598 0.885 ( -0.000 -0.000 4.598) 4.598 1.067 ( -0.000 -0.000 22.704) 22.704 1.306 ( 0.000 -0.000 -0.010) 0.010 1.306 ( -0.000 -0.000 -0.010) 0.010 1.510 ( 0.000 0.000 -4.524) 4.524 1.510 ( 0.000 0.000 -4.524) 4.524 1.658 ( 0.000 0.000 -3.953) 3.953 1.770 ( -0.000 -0.000 0.128) 0.128 1.787 ( 0.000 0.000 -0.519) 0.519 1.787 ( 0.000 0.000 -0.519) 0.519 1.825 ( 0.000 0.000 -2.030) 2.030 1.906 ( -0.000 -0.000 3.571) 3.571 1.906 ( -0.000 -0.000 3.571) 3.571 2.350 ( -0.000 -0.000 9.904) 9.904 2.503 ( -0.000 -0.000 4.682) 4.682 2.730 ( 0.000 0.000 -2.888) 2.888 2.730 ( 0.000 0.000 -2.888) 2.888 2.875 ( 0.000 0.000 -24.021) 24.021 3.082 ( -0.000 -0.000 11.362) 11.362 4.074 ( -0.000 -0.000 5.127) 5.127 4.074 ( -0.000 -0.000 5.127) 5.127 4.283 ( -0.000 -0.000 3.425) 3.425 4.283 ( -0.000 -0.000 3.425) 3.425 4.711 ( -0.000 -0.000 20.006) 20.006 5.095 ( -0.000 -0.000 1.922) 1.922 5.095 ( -0.000 -0.000 1.922) 1.922 5.313 ( 0.000 0.000 -14.420) 14.420 5.473 ( 0.000 0.000 -8.321) 8.321 5.473 ( 0.000 0.000 -8.321) 8.321 7.257 ( -0.000 -0.000 6.893) 6.893 7.257 ( -0.000 -0.000 6.893) 6.893 7.357 ( 0.000 0.000 -3.997) 3.997 7.357 ( 0.000 0.000 -3.997) 3.997 7.729 ( 0.000 0.000 -2.227) 2.227 7.843 ( 0.000 0.000 -3.288) 3.288 8.611 ( -0.000 -0.000 0.469) 0.469 8.669 ( 0.000 0.000 -8.734) 8.734 12.707 ( -0.000 -0.000 2.817) 2.817 13.697 ( 0.000 0.000 -2.853) 2.853 13.751 ( 0.000 0.000 -5.135) 5.135 13.751 ( 0.000 0.000 -5.135) 5.135 13.928 ( 0.000 0.000 -3.298) 3.298 13.928 ( 0.000 0.000 -3.298) 3.298 13.930 ( -0.000 -0.000 5.198) 5.198 14.127 ( 0.000 0.000 -4.025) 4.025 14.127 ( 0.000 0.000 -4.025) 4.025 14.545 ( 0.000 -0.000 0.236) 0.236 14.545 ( 0.000 0.000 0.236) 0.236 15.296 ( 0.000 0.000 -3.050) 3.050 16.830 ( 0.000 -0.000 -0.687) 0.687 16.830 ( -0.000 0.000 -0.687) 0.687 17.274 ( -0.000 -0.000 7.842) 7.842 17.362 ( 0.000 0.000 -6.143) 6.143 17.362 ( 0.000 0.000 -6.143) 6.143 17.830 ( -0.000 -0.000 6.346) 6.346 17.830 ( -0.000 -0.000 6.346) 6.346 17.942 ( -0.000 -0.000 5.668) 5.668 17.942 ( -0.000 -0.000 5.668) 5.668 18.359 ( -0.000 -0.000 3.723) 3.723 18.826 ( 0.000 0.000 -2.182) 2.182 19.596 ( 0.000 0.000 -2.221) 2.221 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( 0.045 0.026 0.376) 0.379 0.511 ( 7.231 4.175 1.815) 8.545 0.775 ( -2.019 -1.166 -1.783) 2.935 0.834 ( 0.624 0.360 0.214) 0.751 0.887 ( -4.313 -2.490 9.267) 10.520 1.017 ( 2.642 1.525 1.672) 3.479 1.226 ( -2.317 -1.337 2.376) 3.578 1.295 ( 0.502 0.290 13.735) 13.747 1.400 ( 4.813 2.779 -1.172) 5.680 1.446 ( -1.101 -0.636 -2.231) 2.568 1.494 ( 1.879 1.085 -3.378) 4.015 1.570 ( -1.991 -1.150 -6.890) 7.263 1.736 ( -2.277 -1.315 1.114) 2.856 1.764 ( -3.968 -2.291 1.333) 4.772 1.764 ( -1.901 -1.098 0.316) 2.218 1.823 ( 1.736 1.002 -1.262) 2.369 1.912 ( 1.463 0.845 2.254) 2.817 2.020 ( 2.391 1.380 5.259) 5.939 2.473 ( 1.614 0.932 8.411) 8.615 2.488 ( -5.510 -3.181 -1.234) 6.481 2.590 ( -7.322 -4.227 -4.106) 9.398 2.635 ( -1.409 -0.814 -10.015) 10.146 2.770 ( 3.788 2.187 -4.524) 6.293 3.249 ( -0.623 -0.360 18.738) 18.752 4.163 ( 2.930 1.691 0.766) 3.468 4.176 ( 2.755 1.591 6.807) 7.514 4.311 ( 2.450 1.415 6.128) 6.750 4.447 ( 6.893 3.980 5.232) 9.526 4.936 ( 2.080 1.201 14.869) 15.062 5.040 ( -2.729 -1.576 -5.050) 5.952 5.128 ( -0.467 -0.270 -16.029) 16.038 5.132 ( 1.393 0.804 -0.974) 1.880 5.365 ( -3.170 -1.830 -3.019) 4.744 5.394 ( -0.947 -0.547 -3.714) 3.872 7.254 ( -2.439 -1.408 -5.794) 6.443 7.289 ( -2.085 -1.204 4.729) 5.307 7.315 ( -0.446 -0.258 -0.535) 0.743 7.376 ( 1.611 0.930 3.823) 4.252 7.717 ( 0.585 0.338 -1.015) 1.220 7.762 ( -4.121 -2.379 -2.312) 5.290 8.534 ( -2.224 -1.284 -10.758) 11.060 8.540 ( -5.319 -3.071 4.026) 7.344 12.785 ( 4.130 2.384 3.415) 5.866 13.591 ( -5.892 -3.402 -3.264) 7.547 13.711 ( 1.608 0.928 -3.811) 4.239 13.726 ( 1.873 1.081 -6.096) 6.468 13.816 ( -2.209 -1.275 -5.859) 6.390 13.918 ( 2.727 1.574 -3.147) 4.452 13.951 ( -2.134 -1.232 0.990) 2.655 14.118 ( 1.959 1.131 -4.377) 4.927 14.176 ( 5.353 3.090 2.898) 6.826 14.424 ( -7.452 -4.302 -0.569) 8.623 14.631 ( 5.177 2.989 -1.753) 6.230 15.113 ( -10.442 -6.029 -0.334) 12.062 16.764 ( -2.054 -1.186 -1.695) 2.915 16.888 ( 0.159 0.092 0.658) 0.683 17.307 ( 1.001 0.578 -9.245) 9.317 17.351 ( -1.370 -0.791 9.824) 9.951 17.360 ( 5.066 2.925 -3.757) 6.952 17.813 ( -3.369 -1.945 5.495) 6.732 17.924 ( -3.823 -2.207 5.465) 7.025 17.985 ( 1.307 0.755 4.328) 4.584 18.129 ( 7.960 4.596 5.282) 10.601 18.496 ( 7.104 4.102 1.585) 8.355 18.828 ( 3.967 2.291 -2.137) 5.055 19.541 ( -2.396 -1.383 -2.978) 4.065 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( -0.452 -0.261 -0.095) 0.531 0.638 ( 4.343 2.507 -1.409) 5.209 0.699 ( -3.740 -2.159 -0.831) 4.398 0.839 ( 0.635 0.367 -1.341) 1.529 0.951 ( 0.914 0.528 8.729) 8.792 0.979 ( -1.310 -0.756 -5.138) 5.357 1.289 ( -0.667 -0.385 5.991) 6.041 1.352 ( -1.087 -0.628 -3.974) 4.167 1.377 ( -2.594 -1.498 -4.973) 5.805 1.447 ( 0.861 0.497 2.010) 2.243 1.472 ( 0.255 0.147 -4.205) 4.216 1.544 ( 1.351 0.780 4.564) 4.823 1.674 ( -4.409 -2.546 2.235) 5.560 1.730 ( -2.379 -1.373 -0.803) 2.861 1.762 ( 2.260 1.305 1.927) 3.244 1.860 ( 3.186 1.839 -1.526) 3.982 1.971 ( 2.323 1.341 1.111) 2.904 2.118 ( -0.106 -0.061 6.814) 6.815 2.333 ( -5.073 -2.929 -0.902) 5.927 2.370 ( -9.820 -5.669 -2.740) 11.665 2.506 ( -5.389 -3.111 -3.855) 7.320 2.595 ( 2.523 1.457 4.710) 5.538 2.797 ( 2.882 1.664 -2.874) 4.397 3.474 ( -1.728 -0.997 23.890) 23.973 4.154 ( -0.971 -0.561 -3.825) 3.986 4.324 ( 3.017 1.742 8.057) 8.778 4.489 ( 5.709 3.296 4.728) 8.112 4.646 ( 6.285 3.629 5.116) 8.879 4.866 ( -1.911 -1.103 -17.676) 17.814 4.979 ( 0.443 0.256 -6.573) 6.593 5.056 ( -1.713 -0.989 -3.918) 4.389 5.129 ( 1.355 0.783 5.213) 5.443 5.334 ( -2.803 -1.618 -0.684) 3.308 5.365 ( 1.216 0.702 7.159) 7.295 7.133 ( -2.409 -1.391 -6.529) 7.097 7.286 ( -0.533 -0.308 -2.490) 2.565 7.296 ( -0.614 -0.354 1.662) 1.807 7.441 ( -0.693 -0.400 4.281) 4.355 7.677 ( -2.197 -1.268 0.900) 2.692 7.716 ( -1.098 -0.634 0.849) 1.525 8.344 ( -3.567 -2.059 -11.868) 12.563 8.530 ( -0.535 -0.309 3.659) 3.711 12.938 ( 7.009 4.047 3.580) 8.850 13.422 ( -8.279 -4.780 -1.527) 9.681 13.681 ( 0.939 0.542 -4.701) 4.824 13.692 ( 1.541 0.890 -4.832) 5.149 13.770 ( 2.462 1.422 -2.948) 4.096 13.919 ( -0.222 -0.128 -2.110) 2.125 13.949 ( 4.257 2.458 -4.099) 6.400 14.105 ( 0.605 0.349 -2.858) 2.943 14.264 ( -7.378 -4.260 -0.105) 8.520 14.327 ( 4.804 2.774 5.068) 7.514 14.708 ( 5.044 2.912 -2.731) 6.433 14.940 ( -6.211 -3.586 -1.391) 7.306 16.710 ( -1.724 -0.995 -0.475) 2.046 16.867 ( -3.074 -1.775 2.310) 4.235 17.177 ( -2.212 -1.277 -10.370) 10.680 17.379 ( 2.868 1.656 -1.814) 3.776 17.546 ( 5.143 2.970 11.210) 12.686 17.828 ( -0.696 -0.402 4.675) 4.743 17.881 ( -6.100 -3.522 5.300) 8.815 18.026 ( -1.714 -0.990 3.487) 4.009 18.331 ( 7.085 4.090 2.753) 8.632 18.544 ( -1.505 -0.869 -2.209) 2.810 18.975 ( 11.075 6.394 -0.507) 12.799 19.439 ( -4.057 -2.342 -3.412) 5.796 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 1.808 1.044 1.346) 2.484 0.607 ( -3.678 -2.124 0.702) 4.305 0.687 ( 1.765 1.019 -1.457) 2.505 0.831 ( 1.566 0.904 -4.604) 4.946 0.892 ( -4.189 -2.419 -1.263) 4.999 1.088 ( 2.632 1.520 4.620) 5.530 1.207 ( -4.979 -2.874 -1.529) 5.949 1.216 ( -3.291 -1.900 -7.539) 8.442 1.327 ( -2.165 -1.250 -0.883) 2.652 1.463 ( 0.650 0.375 -0.806) 1.101 1.466 ( -3.361 -1.940 4.885) 6.239 1.607 ( 1.381 0.797 0.988) 1.876 1.642 ( -4.490 -2.593 -2.277) 5.663 1.670 ( 1.078 0.622 3.380) 3.602 1.844 ( 3.050 1.761 0.718) 3.595 1.887 ( 0.853 0.492 -1.623) 1.899 2.046 ( 4.410 2.546 1.167) 5.224 2.137 ( -1.555 -0.898 2.117) 2.776 2.166 ( -8.051 -4.648 -0.754) 9.327 2.269 ( -10.254 -5.920 3.779) 12.429 2.422 ( 3.786 2.186 2.862) 5.225 2.672 ( 1.730 0.999 1.186) 2.323 2.819 ( 2.354 1.359 -1.966) 3.354 3.705 ( -3.273 -1.890 24.087) 24.382 4.059 ( -2.703 -1.560 -5.862) 6.641 4.457 ( 0.856 0.494 7.250) 7.317 4.517 ( -0.906 -0.523 -12.575) 12.618 4.624 ( -4.405 -2.543 -8.031) 9.507 4.734 ( -4.359 -2.516 3.073) 5.897 4.993 ( 1.958 1.130 -0.466) 2.308 5.011 ( 6.249 3.608 -2.611) 7.674 5.211 ( 1.947 1.124 1.722) 2.832 5.281 ( -1.507 -0.870 0.928) 1.972 5.508 ( 3.920 2.263 6.186) 7.665 7.026 ( -0.913 -0.527 -5.598) 5.696 7.229 ( -2.378 -1.373 -2.061) 3.433 7.312 ( 2.131 1.230 -1.261) 2.764 7.450 ( -1.909 -1.102 3.298) 3.967 7.673 ( -5.014 -2.895 1.219) 5.916 7.707 ( 2.188 1.263 2.338) 3.442 8.147 ( -2.816 -1.626 -9.876) 10.398 8.585 ( 2.653 1.532 1.567) 3.442 13.134 ( 8.497 4.906 3.449) 10.400 13.230 ( -10.061 -5.809 -0.203) 11.619 13.676 ( 3.720 2.148 -4.163) 5.982 13.692 ( 2.555 1.475 -2.043) 3.589 13.808 ( 2.155 1.244 0.710) 2.587 13.904 ( 3.601 2.079 -5.504) 6.898 13.983 ( 4.299 2.482 -5.064) 7.091 14.048 ( -4.123 -2.380 -0.914) 4.847 14.176 ( -1.676 -0.968 0.731) 2.069 14.474 ( 3.406 1.966 6.331) 7.453 14.763 ( 3.744 2.162 -3.217) 5.389 14.820 ( -3.875 -2.237 -2.762) 5.258 16.696 ( 0.336 0.194 0.745) 0.840 16.844 ( -2.303 -1.330 3.606) 4.480 17.004 ( -2.730 -1.576 -10.463) 10.928 17.430 ( 4.685 2.705 -2.441) 5.935 17.744 ( -0.163 -0.094 11.297) 11.298 17.813 ( -6.460 -3.730 4.592) 8.760 17.929 ( 5.603 3.235 6.417) 9.113 18.001 ( -4.540 -2.621 3.377) 6.236 18.436 ( -5.507 -3.179 -3.445) 7.232 18.460 ( 4.994 2.883 -0.961) 5.846 19.192 ( 10.444 6.030 0.039) 12.060 19.311 ( -4.634 -2.675 -3.495) 6.391 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 5.878 3.394 1.061) 6.870 0.577 ( -0.894 -0.516 1.814) 2.087 0.690 ( -0.126 -0.073 -1.845) 1.850 0.704 ( -8.249 -4.762 -1.863) 9.705 0.856 ( -0.377 -0.218 1.121) 1.203 0.950 ( -8.748 -5.050 -4.443) 11.035 1.145 ( -8.296 -4.790 6.287) 11.459 1.237 ( -1.245 -0.719 -1.202) 1.874 1.288 ( 7.161 4.134 2.167) 8.548 1.444 ( -3.409 -1.968 4.294) 5.825 1.445 ( -1.129 -0.652 -3.534) 3.767 1.553 ( -0.223 -0.129 -1.439) 1.462 1.640 ( 1.944 1.123 -0.698) 2.351 1.739 ( 0.980 0.566 3.303) 3.491 1.861 ( -2.079 -1.201 -0.478) 2.448 1.869 ( 0.136 0.078 -1.765) 1.772 2.008 ( -5.179 -2.990 -0.607) 6.011 2.086 ( -6.562 -3.789 -1.762) 7.780 2.148 ( -1.857 -1.072 4.465) 4.953 2.209 ( 7.299 4.214 2.173) 8.704 2.590 ( 5.264 3.039 6.023) 8.557 2.694 ( 1.112 0.642 -1.703) 2.133 2.854 ( 2.296 1.325 0.377) 2.678 3.826 ( -5.711 -3.297 1.299) 6.721 3.944 ( -0.624 -0.360 -0.490) 0.871 4.304 ( -5.814 -3.356 -2.723) 7.244 4.460 ( -6.735 -3.888 0.708) 7.809 4.487 ( -4.649 -2.684 -3.902) 6.636 4.647 ( -8.153 -4.707 9.078) 13.079 5.052 ( 0.515 0.297 -2.003) 2.090 5.088 ( 4.258 2.458 3.796) 6.212 5.238 ( 1.723 0.995 -3.775) 4.267 5.348 ( 6.929 4.000 -0.244) 8.004 5.626 ( 3.122 1.802 1.607) 3.947 6.986 ( 1.841 1.063 -2.379) 3.190 7.165 ( -2.749 -1.587 0.712) 3.253 7.342 ( 3.537 2.042 -5.106) 6.538 7.454 ( -1.110 -0.641 2.257) 2.596 7.550 ( -6.732 -3.887 0.806) 7.815 7.773 ( 1.918 1.107 1.007) 2.432 8.036 ( -1.393 -0.804 -2.071) 2.622 8.660 ( 4.236 2.446 -0.835) 4.962 13.026 ( -10.397 -6.003 0.464) 12.014 13.346 ( 8.936 5.159 3.148) 10.788 13.718 ( 4.780 2.760 -3.806) 6.705 13.732 ( 2.038 1.177 -0.367) 2.381 13.850 ( 1.352 0.780 0.602) 1.673 13.955 ( 6.914 3.992 -4.162) 9.003 13.966 ( -2.511 -1.450 -0.593) 2.960 14.001 ( 3.440 1.986 -5.257) 6.589 14.181 ( -0.290 -0.168 3.003) 3.022 14.604 ( 1.845 1.065 7.252) 7.559 14.710 ( -3.888 -2.245 -3.499) 5.693 14.772 ( 1.270 0.733 -4.114) 4.367 16.746 ( 3.020 1.744 1.660) 3.863 16.852 ( -0.321 -0.185 -9.178) 9.185 16.866 ( 0.194 0.112 3.891) 3.897 17.503 ( 5.506 3.179 -2.747) 6.926 17.728 ( -6.145 -3.548 1.918) 7.351 17.816 ( -2.600 -1.501 8.045) 8.586 17.934 ( -6.063 -3.500 3.921) 8.024 18.131 ( 3.532 2.039 7.921) 8.910 18.266 ( -7.912 -4.568 -2.420) 9.451 18.525 ( 5.689 3.285 -4.368) 7.889 19.183 ( -4.033 -2.328 -3.845) 6.039 19.379 ( 8.262 4.770 0.011) 9.540 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -9.363 -5.406 7.754) 13.305 0.526 ( -9.827 -5.674 1.789) 11.487 0.665 ( 1.928 1.113 0.777) 2.358 0.676 ( 5.170 2.985 -1.787) 6.231 0.812 ( -1.226 -0.708 -1.785) 2.278 0.842 ( -5.806 -3.352 6.428) 9.288 0.987 ( -10.286 -5.939 8.029) 14.336 1.313 ( 1.620 0.935 0.717) 2.004 1.389 ( 4.572 2.640 -3.119) 6.132 1.390 ( -1.555 -0.898 2.719) 3.259 1.503 ( 6.180 3.568 3.131) 7.793 1.589 ( 3.677 2.123 0.207) 4.251 1.664 ( 1.190 0.687 -0.950) 1.670 1.763 ( -1.303 -0.753 0.509) 1.589 1.802 ( -3.018 -1.743 0.145) 3.488 1.826 ( -0.453 -0.262 -2.448) 2.503 1.935 ( -2.113 -1.220 -0.414) 2.475 1.979 ( -3.466 -2.001 -0.366) 4.019 2.173 ( -1.695 -0.979 6.225) 6.525 2.357 ( 4.464 2.577 2.121) 5.574 2.692 ( 2.144 1.238 -3.568) 4.343 2.727 ( 3.655 2.110 1.996) 4.669 2.915 ( 1.229 0.710 3.546) 3.819 3.546 ( -3.358 -1.939 -25.515) 25.807 3.971 ( -1.188 -0.686 3.988) 4.217 4.280 ( -10.935 -6.313 2.042) 12.790 4.312 ( -5.161 -2.980 20.307) 21.164 4.348 ( -4.616 -2.665 -3.576) 6.419 4.570 ( -9.805 -5.661 5.610) 12.636 5.038 ( -0.137 -0.079 0.059) 0.169 5.160 ( -0.124 -0.072 -6.163) 6.165 5.271 ( 5.505 3.178 4.956) 8.060 5.475 ( 7.740 4.469 -4.824) 10.156 5.656 ( 1.117 0.645 -4.010) 4.213 7.044 ( 3.928 2.268 1.860) 4.903 7.150 ( -1.582 -0.913 4.303) 4.674 7.293 ( -0.633 -0.365 -3.363) 3.441 7.451 ( -0.900 -0.520 0.466) 1.139 7.558 ( 4.492 2.594 5.821) 7.797 7.793 ( -0.025 -0.015 -0.754) 0.755 8.037 ( -1.136 -0.656 7.336) 7.452 8.721 ( 4.081 2.356 -3.460) 5.846 12.843 ( -8.556 -4.940 1.004) 9.931 13.555 ( 8.662 5.001 2.758) 10.376 13.740 ( -0.066 -0.038 -1.259) 1.261 13.766 ( 3.838 2.216 -3.601) 5.710 13.901 ( 3.578 2.066 0.753) 4.200 13.928 ( -0.418 -0.242 -2.606) 2.650 14.001 ( 0.690 0.399 -1.774) 1.945 14.049 ( 5.843 3.373 -2.716) 7.273 14.232 ( 1.574 0.909 3.097) 3.591 14.580 ( -4.911 -2.835 -3.676) 6.758 14.683 ( -4.399 -2.540 3.606) 6.230 14.754 ( 4.283 2.473 0.457) 4.967 16.745 ( 1.623 0.937 -6.045) 6.329 16.907 ( 7.595 4.385 2.616) 9.152 16.930 ( 1.840 1.062 2.660) 3.404 17.581 ( 4.974 2.872 -1.798) 6.018 17.608 ( -5.218 -3.013 -3.075) 6.765 17.835 ( -3.357 -1.938 5.108) 6.412 17.868 ( -5.948 -3.434 5.756) 8.962 18.084 ( -9.001 -5.197 0.618) 10.412 18.177 ( -3.611 -2.085 0.212) 4.175 18.599 ( 6.552 3.783 -7.472) 10.633 19.043 ( -4.995 -2.884 -6.961) 9.040 19.515 ( 5.660 3.268 -0.472) 6.552 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.460 ( -0.000 4.229 0.207) 4.235 0.489 ( -0.000 3.856 0.837) 3.945 0.747 ( 0.000 -2.145 -2.721) 3.465 0.814 ( 0.000 1.668 -3.877) 4.221 0.993 ( 0.000 -4.028 0.162) 4.032 1.035 ( -0.000 -0.158 9.286) 9.287 1.271 ( -0.000 -1.076 5.496) 5.600 1.347 ( 0.000 4.928 -6.075) 7.822 1.396 ( -0.000 -1.297 1.460) 1.953 1.465 ( -0.000 0.065 6.809) 6.809 1.466 ( 0.000 -1.272 -3.505) 3.729 1.499 ( 0.000 1.477 -3.279) 3.596 1.725 ( 0.000 -1.932 0.199) 1.942 1.795 ( 0.000 -0.538 0.186) 0.570 1.796 ( -0.000 0.958 -0.096) 0.963 1.812 ( -0.000 2.122 -0.856) 2.288 1.938 ( -0.000 -4.442 5.730) 7.250 2.068 ( -0.000 0.870 6.311) 6.371 2.412 ( 0.000 -1.747 -10.276) 10.424 2.546 ( -0.000 1.748 5.164) 5.452 2.554 ( 0.000 -8.061 -1.129) 8.140 2.664 ( -0.000 1.062 1.978) 2.245 2.713 ( 0.000 1.229 -1.309) 1.795 3.496 ( -0.000 -0.156 23.459) 23.460 4.151 ( 0.000 -1.447 0.738) 1.624 4.280 ( -0.000 7.763 4.742) 9.097 4.362 ( -0.000 -1.140 9.510) 9.578 4.540 ( -0.000 10.074 5.814) 11.631 4.897 ( 0.000 -0.474 -19.467) 19.472 4.969 ( 0.000 -4.409 -5.818) 7.299 5.089 ( -0.000 1.728 9.352) 9.511 5.105 ( 0.000 3.738 -6.112) 7.164 5.360 ( 0.000 -3.105 0.418) 3.133 5.378 ( -0.000 -0.774 1.641) 1.814 7.167 ( 0.000 -5.790 -5.228) 7.801 7.299 ( 0.000 2.761 -3.924) 4.799 7.322 ( 0.000 -5.324 3.181) 6.202 7.434 ( -0.000 1.033 4.840) 4.949 7.729 ( -0.000 3.007 1.080) 3.195 7.732 ( 0.000 -3.595 -2.527) 4.395 8.402 ( 0.000 -2.783 -11.884) 12.206 8.560 ( 0.000 -3.376 0.321) 3.391 12.829 ( -0.000 4.788 4.039) 6.264 13.590 ( 0.000 -0.831 -4.914) 4.983 13.622 ( 0.000 -1.227 -4.094) 4.274 13.657 ( 0.000 0.758 -5.203) 5.258 13.735 ( 0.000 -2.432 -7.353) 7.745 13.833 ( 0.000 -1.296 -2.461) 2.781 13.987 ( 0.000 -1.488 -0.604) 1.606 14.121 ( -0.000 2.178 0.394) 2.213 14.161 ( -0.000 2.504 2.323) 3.415 14.474 ( 0.000 1.190 -1.981) 2.311 14.561 ( 0.000 2.149 -4.221) 4.737 15.087 ( 0.000 -10.740 -2.060) 10.936 16.706 ( 0.000 -7.748 0.829) 7.792 16.948 ( -0.000 5.236 0.626) 5.273 17.212 ( 0.000 -0.525 -5.455) 5.481 17.342 ( -0.000 10.206 -6.684) 12.200 17.445 ( -0.000 -5.969 10.737) 12.284 17.834 ( 0.000 -8.999 5.865) 10.742 18.057 ( -0.000 3.805 5.329) 6.548 18.097 ( -0.000 7.060 4.603) 8.428 18.147 ( -0.000 5.073 4.517) 6.792 18.498 ( -0.000 2.485 3.480) 4.276 18.790 ( 0.000 2.620 -2.082) 3.346 19.501 ( 0.000 -2.553 -3.973) 4.722 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -3.539 3.216 0.670) 4.829 0.587 ( 4.461 3.677 -0.422) 5.797 0.691 ( -0.905 -1.389 -3.047) 3.469 0.768 ( 1.448 1.372 -7.618) 7.875 0.954 ( -1.254 -4.641 2.702) 5.515 1.106 ( -3.530 1.850 7.536) 8.525 1.298 ( -1.517 1.252 -3.471) 3.989 1.344 ( -1.619 -1.222 -1.646) 2.612 1.361 ( 0.077 -0.395 0.583) 0.709 1.415 ( 2.254 0.517 -2.211) 3.199 1.499 ( -1.190 1.493 3.404) 3.902 1.568 ( 2.378 -1.305 4.118) 4.932 1.724 ( -0.114 -0.980 0.269) 1.022 1.746 ( -4.604 -3.104 1.718) 5.813 1.790 ( -1.290 1.801 0.015) 2.216 1.828 ( 1.198 1.976 -0.734) 2.424 1.974 ( 1.045 -1.062 3.564) 3.863 2.180 ( 3.025 -1.302 7.299) 8.008 2.301 ( -0.162 -1.918 -4.095) 4.525 2.404 ( -6.687 -8.323 -1.513) 10.783 2.621 ( 0.818 1.553 3.176) 3.629 2.634 ( -8.418 -0.287 3.218) 9.017 2.741 ( 2.654 0.487 -0.710) 2.790 3.763 ( -0.711 -0.050 22.889) 22.900 4.120 ( -0.999 -3.264 -1.610) 3.774 4.412 ( 1.791 6.440 5.822) 8.864 4.496 ( 1.672 0.357 3.866) 4.227 4.626 ( 2.400 0.255 -10.013) 10.299 4.754 ( 0.063 8.590 0.434) 8.601 4.875 ( 1.795 -1.145 -6.151) 6.509 5.042 ( -2.698 3.057 -6.158) 7.385 5.184 ( 0.290 -0.186 4.469) 4.482 5.330 ( -0.779 -4.023 -0.061) 4.098 5.415 ( 1.620 0.399 3.968) 4.305 7.057 ( -0.534 -5.367 -4.342) 6.924 7.270 ( -1.123 0.041 -1.576) 1.936 7.298 ( 0.040 -2.892 -0.477) 2.932 7.484 ( -0.351 -0.393 3.146) 3.190 7.676 ( -0.016 -2.651 -0.760) 2.757 7.775 ( -1.576 3.702 2.927) 4.975 8.224 ( -1.772 -3.448 -11.602) 12.232 8.539 ( 0.479 -0.702 -0.687) 1.093 12.951 ( 3.368 6.128 4.165) 8.139 13.480 ( -5.576 -0.908 -3.104) 6.446 13.588 ( 2.424 -2.125 -4.335) 5.402 13.619 ( 1.511 0.245 -4.693) 4.937 13.671 ( 3.523 -0.181 -3.993) 5.328 13.828 ( 3.573 -0.902 -2.839) 4.652 13.944 ( -2.617 0.509 -1.766) 3.198 14.113 ( -1.915 3.257 -0.564) 3.820 14.245 ( 2.975 -3.581 1.614) 4.927 14.406 ( -4.023 3.329 -0.089) 5.222 14.596 ( 6.493 1.259 -4.336) 7.909 14.960 ( -3.625 -4.629 -1.918) 6.184 16.666 ( 1.319 -6.979 1.295) 7.219 16.966 ( -3.650 2.827 2.082) 5.065 17.115 ( -3.713 0.041 -7.187) 8.090 17.347 ( 0.337 5.910 -4.301) 7.317 17.579 ( 7.777 -4.249 10.157) 13.480 17.819 ( -0.676 -8.938 6.517) 11.082 18.097 ( -6.767 3.126 3.971) 8.445 18.137 ( -4.700 6.682 4.660) 9.405 18.300 ( 5.336 4.514 2.143) 7.310 18.537 ( -0.869 -0.302 -0.877) 1.270 18.872 ( 8.447 4.564 0.554) 9.617 19.413 ( -1.897 -3.038 -4.551) 5.792 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -1.644 2.039 1.448) 2.993 0.614 ( -1.168 -1.967 -1.969) 3.018 0.659 ( 1.349 1.250 -0.925) 2.059 0.735 ( 3.065 1.806 -6.031) 7.002 0.938 ( -2.231 -3.601 4.361) 6.080 1.151 ( -2.201 0.318 4.840) 5.327 1.220 ( -5.135 1.699 -3.390) 6.383 1.261 ( -3.731 -1.092 2.334) 4.534 1.367 ( -1.946 0.661 -0.241) 2.070 1.446 ( 1.036 0.335 0.410) 1.163 1.536 ( -0.051 0.600 2.378) 2.453 1.604 ( -0.335 -2.012 0.984) 2.265 1.657 ( -3.712 -3.706 0.086) 5.246 1.711 ( -1.472 -0.453 2.392) 2.845 1.818 ( 1.927 0.695 0.202) 2.058 1.868 ( 2.006 3.138 -0.243) 3.733 2.029 ( 2.201 1.603 1.335) 3.032 2.178 ( -3.754 -4.380 -0.604) 5.800 2.226 ( -6.696 -4.512 1.406) 8.196 2.383 ( 8.504 -2.977 5.265) 10.435 2.477 ( -14.686 -2.862 4.234) 15.550 2.673 ( 0.394 0.891 1.321) 1.641 2.776 ( 2.688 0.322 -0.250) 2.718 3.953 ( -0.239 0.175 6.445) 6.452 4.012 ( -5.177 -4.101 -3.335) 7.399 4.406 ( -1.338 -1.772 -2.668) 3.471 4.553 ( -0.364 2.289 6.578) 6.974 4.600 ( -1.275 -0.396 -1.645) 2.119 4.868 ( -3.473 4.947 5.588) 8.231 4.918 ( 6.459 4.543 -1.108) 7.974 4.969 ( 0.507 2.475 -3.490) 4.309 5.204 ( 0.875 -2.065 0.043) 2.244 5.270 ( -1.092 -3.285 -1.588) 3.809 5.506 ( 4.307 1.645 1.124) 4.745 6.974 ( -0.396 -2.973 -2.138) 3.684 7.240 ( -0.987 -0.722 -0.315) 1.263 7.267 ( 0.301 -1.489 -1.842) 2.387 7.483 ( -1.555 -1.718 1.469) 2.743 7.685 ( 2.375 -0.793 0.547) 2.563 7.781 ( -5.524 2.365 1.213) 6.131 8.065 ( -0.845 -1.822 -5.899) 6.232 8.549 ( 2.734 1.097 -2.220) 3.689 13.119 ( 5.754 6.066 3.913) 9.231 13.339 ( -9.059 -1.833 -0.900) 9.286 13.574 ( 3.976 -1.384 -2.925) 5.126 13.628 ( 4.034 0.639 -1.631) 4.398 13.722 ( 7.220 0.951 -2.911) 7.843 13.828 ( 1.566 -2.168 -2.342) 3.556 13.909 ( 0.318 4.514 -3.869) 5.954 14.091 ( -3.745 1.328 -1.389) 4.209 14.201 ( -1.894 -1.518 0.281) 2.444 14.469 ( 5.702 -0.482 1.516) 5.919 14.650 ( 4.717 -0.150 -1.631) 4.993 14.872 ( -3.946 2.677 -2.411) 5.343 16.658 ( 2.514 -5.304 1.716) 6.115 16.938 ( -4.513 0.112 -4.099) 6.097 16.971 ( -5.923 2.393 -0.026) 6.388 17.368 ( 2.982 3.703 -3.335) 5.808 17.771 ( 7.735 -9.308 6.598) 13.784 17.830 ( 1.211 -4.906 8.906) 10.240 18.035 ( -8.181 0.799 2.088) 8.481 18.189 ( -4.574 8.916 5.745) 11.550 18.393 ( 3.333 1.647 -2.275) 4.358 18.461 ( -4.844 -1.120 -2.255) 5.459 19.076 ( 11.273 3.975 0.937) 11.990 19.297 ( -3.172 -2.397 -4.623) 6.098 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 2.822 1.277 1.795) 3.580 0.573 ( 0.634 -2.032 0.022) 2.129 0.669 ( 0.165 -0.238 -0.317) 0.429 0.737 ( 1.094 1.900 -2.819) 3.571 0.916 ( -4.654 -2.780 6.377) 8.370 1.067 ( -11.450 0.265 -0.229) 11.455 1.180 ( 1.337 -3.529 3.722) 5.300 1.283 ( -2.672 -1.515 6.488) 7.178 1.343 ( -1.133 2.920 -0.509) 3.173 1.450 ( -0.790 1.387 0.100) 1.600 1.505 ( -5.769 -2.719 -0.931) 6.445 1.582 ( -2.456 0.217 2.081) 3.227 1.604 ( 2.074 0.981 -1.222) 2.599 1.748 ( 1.634 -2.097 3.129) 4.106 1.834 ( 0.433 -0.590 -0.814) 1.095 1.903 ( -1.720 2.594 -0.142) 3.116 2.024 ( -4.150 -4.788 -1.845) 6.599 2.107 ( 1.355 -1.077 0.486) 1.798 2.179 ( -0.755 1.702 0.020) 1.862 2.313 ( -10.287 -3.191 8.991) 14.030 2.528 ( 8.780 -5.243 1.636) 10.356 2.686 ( -0.430 0.690 0.987) 1.279 2.835 ( 3.406 0.972 2.041) 4.088 3.694 ( -5.323 -2.175 -24.416) 25.084 4.026 ( -2.051 -1.854 6.117) 6.713 4.449 ( -3.237 -1.017 10.101) 10.656 4.495 ( -4.761 -3.249 3.442) 6.714 4.597 ( -7.854 3.791 2.067) 8.963 4.832 ( -7.481 -4.112 7.264) 11.209 5.018 ( 2.590 2.412 -1.763) 3.954 5.048 ( 5.415 2.992 0.008) 6.187 5.197 ( 1.161 -0.159 -1.805) 2.152 5.247 ( 5.285 -0.072 -3.064) 6.110 5.568 ( 4.256 0.847 -3.958) 5.874 6.961 ( 1.271 0.456 1.136) 1.764 7.218 ( -2.749 -0.997 3.041) 4.219 7.252 ( 2.862 0.862 -4.730) 5.595 7.456 ( -0.525 -2.982 0.610) 3.089 7.647 ( -6.816 -0.031 -1.255) 6.930 7.755 ( 1.915 0.859 -0.481) 2.153 8.057 ( 0.036 0.631 4.596) 4.639 8.581 ( 4.573 1.824 -4.187) 6.463 13.160 ( -11.427 -2.950 0.588) 11.816 13.307 ( 7.284 4.397 3.323) 9.134 13.619 ( 5.579 0.684 -1.569) 5.836 13.693 ( 3.800 0.320 0.557) 3.854 13.780 ( 5.121 0.936 -6.213) 8.106 13.837 ( 4.690 -0.623 -0.824) 4.803 13.932 ( 1.771 5.204 -2.248) 5.939 14.019 ( -3.034 1.217 -1.221) 3.490 14.206 ( 0.116 0.218 1.995) 2.010 14.532 ( 6.204 -4.256 -3.581) 8.332 14.707 ( 1.265 0.140 4.448) 4.627 14.821 ( -4.083 5.641 -3.017) 7.589 16.698 ( 4.913 -3.287 2.456) 6.400 16.786 ( -3.789 0.812 -7.752) 8.667 16.969 ( -4.245 3.653 5.098) 7.573 17.422 ( 5.122 2.987 -2.779) 6.548 17.769 ( -2.669 -7.650 3.117) 8.682 17.916 ( 0.445 -8.765 1.193) 8.857 17.947 ( -3.265 -1.608 6.402) 7.364 18.285 ( -3.951 6.521 4.800) 9.010 18.339 ( -6.471 -1.530 -1.517) 6.820 18.401 ( 4.163 2.071 -4.317) 6.344 19.179 ( -4.114 -0.295 -4.399) 6.030 19.274 ( 10.208 2.799 0.315) 10.590 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( 1.158 -3.476 -1.149) 3.840 0.602 ( 5.054 -1.092 2.278) 5.650 0.680 ( 0.124 1.877 3.916) 4.344 0.714 ( -4.259 2.104 -1.186) 4.896 0.876 ( -8.901 -2.192 3.441) 9.792 0.954 ( -4.829 1.900 7.134) 8.822 1.181 ( -4.703 -4.785 5.819) 8.881 1.293 ( -0.529 -0.504 -5.777) 5.823 1.340 ( 0.293 -1.068 7.442) 7.524 1.417 ( -1.200 -1.370 1.519) 2.371 1.511 ( 2.537 3.872 1.468) 4.857 1.590 ( 0.287 0.843 1.095) 1.411 1.641 ( 2.130 1.360 -0.174) 2.533 1.768 ( 1.269 -4.891 0.089) 5.053 1.787 ( -3.721 -0.479 -1.064) 3.899 1.865 ( -3.986 2.373 -0.356) 4.652 1.943 ( -1.117 -1.385 -0.300) 1.805 2.039 ( -5.519 -0.053 -0.114) 5.521 2.256 ( 4.406 -2.623 5.264) 7.349 2.331 ( -0.091 -0.029 6.414) 6.415 2.572 ( 6.004 -4.860 -4.379) 8.880 2.717 ( 1.786 0.423 1.078) 2.128 2.934 ( 3.030 0.022 5.770) 6.517 3.299 ( -5.508 -0.758 -26.464) 27.042 4.051 ( -2.458 -0.627 6.749) 7.210 4.348 ( -3.619 -1.218 -5.197) 6.449 4.474 ( -13.172 1.121 2.477) 13.449 4.609 ( -5.203 -0.767 19.300) 20.004 4.731 ( -9.625 -7.332 5.743) 13.394 5.029 ( 1.068 0.288 -1.234) 1.658 5.107 ( 0.758 0.546 0.280) 0.975 5.232 ( 5.185 1.764 -2.412) 5.984 5.323 ( 8.144 2.574 -5.647) 10.239 5.549 ( 2.813 -1.437 -8.184) 8.773 7.044 ( 3.458 3.080 3.896) 6.052 7.223 ( -1.518 -1.426 5.099) 5.508 7.242 ( 1.757 2.865 -4.886) 5.930 7.456 ( 1.270 -0.499 -0.488) 1.449 7.574 ( -0.986 -0.165 2.323) 2.529 7.773 ( 1.074 -0.719 -1.135) 1.720 8.155 ( 0.173 1.466 10.836) 10.937 8.610 ( 5.165 1.601 -6.476) 8.436 12.975 ( -11.222 -2.489 1.458) 11.587 13.476 ( 8.589 -0.611 1.814) 8.800 13.678 ( 2.689 1.703 -1.835) 3.674 13.751 ( 1.815 3.157 -0.179) 3.646 13.815 ( 6.472 2.506 -4.348) 8.189 13.855 ( 2.790 0.490 -4.527) 5.340 13.989 ( 1.048 2.134 0.264) 2.391 14.036 ( 2.170 3.696 1.771) 4.637 14.233 ( 0.455 -0.590 1.546) 1.716 14.496 ( 1.849 -6.654 -4.474) 8.229 14.763 ( -5.024 2.919 -1.586) 6.023 14.792 ( 1.413 3.212 4.429) 5.651 16.686 ( -0.491 3.006 -5.812) 6.562 16.807 ( 7.937 -2.742 3.210) 8.990 17.023 ( -1.845 5.739 5.385) 8.083 17.506 ( 6.402 2.393 -1.763) 7.058 17.633 ( -7.135 -2.872 -3.932) 8.638 17.838 ( -1.216 -10.611 1.225) 10.751 17.955 ( -2.397 -6.191 5.688) 8.742 18.178 ( -4.869 -5.516 -5.989) 9.486 18.234 ( -8.488 1.072 2.602) 8.942 18.510 ( 4.026 6.329 -0.527) 7.519 19.061 ( -6.478 2.317 -4.557) 8.252 19.427 ( 7.933 1.532 -0.580) 8.101 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( -0.000 4.902 0.562) 4.934 0.557 ( -0.000 3.154 -0.131) 3.157 0.654 ( 0.000 -0.289 -2.770) 2.785 0.677 ( 0.000 2.138 -8.037) 8.317 0.971 ( -0.000 -4.049 4.881) 6.342 1.215 ( -0.000 -0.350 4.811) 4.824 1.324 ( -0.000 8.211 -3.556) 8.948 1.339 ( 0.000 -3.788 1.644) 4.130 1.345 ( 0.000 -3.807 1.567) 4.117 1.386 ( -0.000 1.242 0.248) 1.267 1.557 ( -0.000 0.860 1.341) 1.593 1.558 ( -0.000 -3.827 3.498) 5.185 1.732 ( -0.000 1.189 0.248) 1.215 1.790 ( -0.000 -0.550 0.885) 1.042 1.803 ( 0.000 0.222 -0.179) 0.286 1.832 ( -0.000 2.050 -0.352) 2.080 2.000 ( -0.000 -4.445 5.943) 7.421 2.187 ( -0.000 -3.366 4.947) 5.983 2.252 ( 0.000 -4.194 -1.896) 4.603 2.378 ( 0.000 -7.204 0.219) 7.207 2.652 ( -0.000 1.214 2.272) 2.576 2.724 ( -0.000 0.847 0.321) 0.906 2.754 ( -0.000 -0.123 3.858) 3.860 3.955 ( -0.000 0.427 3.825) 3.849 4.094 ( 0.000 -4.123 1.212) 4.297 4.402 ( 0.000 -2.437 -1.415) 2.819 4.553 ( -0.000 8.271 0.879) 8.318 4.584 ( -0.000 -2.891 6.436) 7.055 4.808 ( -0.000 4.177 -2.492) 4.864 4.871 ( -0.000 9.115 2.956) 9.582 5.041 ( 0.000 3.999 -3.147) 5.089 5.184 ( 0.000 -4.813 -1.054) 4.927 5.307 ( 0.000 -2.153 -0.411) 2.192 5.422 ( -0.000 -0.538 0.642) 0.837 6.979 ( 0.000 -5.356 -1.265) 5.503 7.236 ( 0.000 -6.133 -1.105) 6.232 7.287 ( -0.000 2.382 -0.383) 2.412 7.521 ( -0.000 0.903 1.403) 1.668 7.635 ( 0.000 -3.007 -0.904) 3.140 7.864 ( -0.000 4.544 3.164) 5.537 8.085 ( 0.000 -3.296 -8.686) 9.290 8.509 ( 0.000 0.654 -3.150) 3.217 13.030 ( -0.000 6.486 4.116) 7.682 13.483 ( 0.000 0.963 -3.780) 3.901 13.509 ( 0.000 -1.742 -2.343) 2.920 13.556 ( 0.000 1.030 -4.134) 4.260 13.609 ( 0.000 0.401 -2.856) 2.884 13.770 ( 0.000 -1.087 -1.265) 1.668 13.959 ( 0.000 1.250 -1.041) 1.627 14.179 ( -0.000 2.874 1.507) 3.245 14.197 ( 0.000 -1.691 0.873) 1.903 14.400 ( 0.000 -4.659 -7.519) 8.846 14.531 ( -0.000 4.914 0.970) 5.009 14.937 ( 0.000 -0.977 -1.925) 2.159 16.616 ( 0.000 -6.716 2.071) 7.028 17.029 ( -0.000 1.280 1.488) 1.963 17.085 ( 0.000 1.114 -6.176) 6.275 17.360 ( -0.000 9.153 -6.377) 11.155 17.558 ( -0.000 -10.011 11.211) 15.031 17.827 ( -0.000 -8.721 7.351) 11.406 18.204 ( -0.000 2.419 2.031) 3.159 18.287 ( -0.000 3.304 0.854) 3.412 18.323 ( -0.000 7.368 3.350) 8.093 18.536 ( 0.000 0.142 -1.679) 1.685 18.848 ( -0.000 2.733 2.389) 3.630 19.348 ( 0.000 -2.455 -4.736) 5.334 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( -4.119 3.216 0.461) 5.246 0.586 ( -0.657 -0.329 -2.870) 2.963 0.644 ( 0.980 0.776 -0.760) 1.463 0.661 ( 2.721 4.950 -3.289) 6.537 0.996 ( -1.088 -3.581 6.682) 7.659 1.231 ( -1.990 -1.093 2.261) 3.204 1.282 ( -3.736 -0.268 -0.343) 3.762 1.333 ( -1.816 -2.545 5.782) 6.573 1.363 ( 0.327 3.283 -3.444) 4.770 1.429 ( 2.986 0.540 0.147) 3.038 1.557 ( 0.219 -1.248 1.205) 1.749 1.583 ( 1.365 -2.270 0.809) 2.769 1.714 ( -5.414 -2.433 2.480) 6.433 1.745 ( -1.647 -0.771 0.294) 1.843 1.818 ( 0.022 1.313 0.129) 1.319 1.874 ( 1.722 4.192 0.395) 4.549 2.031 ( 0.922 -2.060 2.941) 3.707 2.152 ( -2.518 -7.554 -2.202) 8.261 2.258 ( 7.218 -6.031 2.594) 9.758 2.323 ( -5.078 -2.510 4.818) 7.436 2.683 ( -3.227 -0.569 1.770) 3.724 2.714 ( -5.572 -1.193 4.829) 7.469 2.746 ( 0.661 -0.228 0.491) 0.855 3.798 ( -1.440 -1.613 -23.392) 23.492 4.084 ( -1.511 -3.103 5.491) 6.486 4.499 ( 0.062 -1.132 12.111) 12.164 4.565 ( 0.008 -4.289 1.356) 4.499 4.669 ( 1.179 6.423 5.103) 8.288 4.899 ( 2.386 6.915 2.168) 7.629 4.938 ( 0.334 4.926 -2.733) 5.643 5.038 ( -4.077 2.028 3.540) 5.768 5.121 ( 2.029 -5.089 -2.363) 5.966 5.256 ( -2.180 -1.405 -2.784) 3.805 5.436 ( 3.877 -0.194 -3.466) 5.204 6.947 ( 0.141 -2.914 1.911) 3.487 7.179 ( 1.304 -3.559 -2.644) 4.621 7.301 ( -1.951 1.185 2.204) 3.173 7.506 ( -2.052 -0.539 -1.409) 2.547 7.632 ( 3.026 -1.531 -0.346) 3.409 7.859 ( -3.707 1.340 -4.629) 6.080 8.046 ( 0.373 1.588 4.428) 4.719 8.485 ( 1.641 1.779 -4.998) 5.553 13.146 ( 2.977 4.551 3.622) 6.534 13.423 ( -4.601 2.060 -2.704) 5.721 13.500 ( 1.698 -0.470 -0.476) 1.825 13.563 ( 3.449 1.301 -0.720) 3.756 13.611 ( 3.801 0.602 -2.104) 4.386 13.763 ( 1.543 -0.728 -1.526) 2.289 13.941 ( -2.351 2.593 -0.612) 3.554 14.143 ( -4.389 0.048 -1.692) 4.705 14.223 ( -1.153 0.906 0.748) 1.646 14.335 ( 6.387 -2.178 -3.737) 7.714 14.611 ( 3.566 2.203 2.296) 4.779 14.908 ( -1.556 2.691 -2.465) 3.967 16.600 ( 1.671 -5.499 2.302) 6.191 16.949 ( -6.185 0.775 -6.177) 8.776 17.082 ( 0.261 1.554 2.437) 2.902 17.340 ( -1.482 5.786 -4.769) 7.643 17.658 ( 6.858 -9.458 8.053) 14.189 17.854 ( 1.015 -7.328 8.471) 11.247 18.169 ( -7.260 0.220 -0.465) 7.279 18.311 ( 0.599 2.490 -1.082) 2.780 18.389 ( -1.822 3.742 1.225) 4.339 18.494 ( -2.260 0.802 -2.301) 3.324 18.967 ( 8.238 1.331 2.683) 8.765 19.272 ( -1.795 -0.037 -3.836) 4.235 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.503 ( -1.962 0.310 1.252) 2.348 0.550 ( -0.485 -0.554 -0.852) 1.126 0.662 ( 1.204 0.763 0.182) 1.437 0.702 ( 1.655 3.963 -2.490) 4.965 1.036 ( -1.853 -2.547 8.751) 9.301 1.197 ( -3.336 -2.585 1.836) 4.602 1.220 ( -3.686 -0.939 0.494) 3.835 1.321 ( -1.718 1.438 -5.527) 5.964 1.380 ( 0.170 -0.034 5.581) 5.583 1.449 ( -0.295 -1.119 -0.230) 1.180 1.559 ( -0.445 -0.609 -0.283) 0.805 1.578 ( 0.175 0.400 -0.525) 0.683 1.646 ( -4.445 -2.265 3.482) 6.084 1.725 ( 0.401 -3.299 0.127) 3.326 1.843 ( 0.413 0.766 1.889) 2.080 1.927 ( 0.466 3.336 -1.557) 3.711 2.036 ( -1.662 -4.515 -0.192) 4.815 2.054 ( 0.608 0.153 -0.611) 0.875 2.262 ( -6.395 -1.310 2.966) 7.170 2.335 ( 7.227 -7.568 -0.855) 10.499 2.566 ( -11.818 -3.899 9.068) 15.398 2.705 ( -0.608 -1.914 0.767) 2.149 2.818 ( 4.328 0.177 4.673) 6.372 3.447 ( -3.593 -1.448 -26.907) 27.184 4.120 ( -1.854 -1.775 8.279) 8.668 4.430 ( -1.841 -3.061 -6.831) 7.708 4.713 ( 0.909 -0.626 12.685) 12.733 4.771 ( -4.837 4.325 8.474) 10.673 4.884 ( -2.043 -2.129 -2.394) 3.800 4.998 ( 0.013 1.780 0.885) 1.988 5.053 ( 5.021 1.104 -2.080) 5.546 5.124 ( -1.406 -0.028 3.721) 3.978 5.187 ( -0.114 -0.063 -3.092) 3.095 5.432 ( 4.570 -0.544 -8.028) 9.253 6.982 ( 0.993 0.810 4.398) 4.581 7.158 ( 2.946 0.444 -4.403) 5.316 7.301 ( -3.179 -0.101 4.148) 5.227 7.438 ( -1.426 -2.159 -2.675) 3.722 7.670 ( 2.655 -0.860 0.176) 2.796 7.751 ( -4.094 1.122 -4.024) 5.849 8.157 ( -0.137 3.296 9.418) 9.979 8.472 ( 3.449 2.017 -6.880) 7.956 13.263 ( 5.281 -0.553 2.151) 5.729 13.311 ( -9.401 0.356 -0.506) 9.421 13.552 ( 4.147 2.043 1.234) 4.785 13.649 ( 5.005 2.008 0.259) 5.399 13.660 ( 3.953 1.798 -1.811) 4.705 13.767 ( 2.078 1.225 -2.325) 3.351 13.951 ( 0.444 3.283 0.934) 3.442 14.049 ( -3.077 0.989 -3.025) 4.427 14.244 ( -0.520 1.104 2.870) 3.119 14.373 ( 4.758 -0.586 -4.176) 6.358 14.724 ( 4.236 0.265 4.749) 6.369 14.875 ( -2.393 3.927 -3.334) 5.680 16.630 ( 3.890 -3.692 2.896) 6.095 16.790 ( -5.974 1.783 -6.455) 8.974 17.134 ( -2.821 3.016 6.127) 7.389 17.332 ( 3.280 3.232 -5.228) 6.967 17.734 ( 3.871 -9.975 5.867) 12.202 17.878 ( -2.927 -6.713 2.293) 7.674 18.039 ( -5.283 -2.103 1.419) 5.861 18.260 ( -1.795 -2.939 -7.440) 8.198 18.420 ( 0.187 3.360 2.450) 4.162 18.446 ( -3.598 1.501 0.265) 3.907 19.142 ( 10.340 0.477 1.423) 10.448 19.212 ( -3.659 3.654 -2.415) 5.707 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -0.606 -1.460 -0.570) 1.680 0.534 ( 3.005 -3.499 1.112) 4.744 0.707 ( 1.527 2.726 1.212) 3.352 0.723 ( 1.207 2.215 -1.522) 2.947 1.061 ( -7.857 -1.719 5.899) 9.974 1.138 ( -4.604 1.309 3.373) 5.856 1.198 ( 0.349 -2.682 0.630) 2.777 1.235 ( 0.053 -0.165 -3.611) 3.615 1.396 ( -2.969 -0.097 1.600) 3.374 1.476 ( 4.110 -1.399 1.846) 4.717 1.518 ( -4.199 0.411 1.706) 4.551 1.592 ( 1.916 0.043 -1.764) 2.605 1.622 ( -2.388 -1.408 1.308) 3.065 1.697 ( 2.264 -4.343 -0.914) 4.982 1.854 ( -4.154 1.811 0.486) 4.558 1.918 ( 1.062 -0.789 -0.715) 1.504 1.975 ( -5.399 3.045 0.975) 6.275 2.104 ( 4.196 -1.476 0.535) 4.481 2.169 ( -3.990 -1.186 -0.130) 4.165 2.332 ( 6.134 -9.517 -2.749) 11.652 2.530 ( -5.663 -1.390 9.627) 11.255 2.678 ( 1.387 -3.774 -2.967) 4.997 2.975 ( 4.076 -0.601 11.876) 12.570 3.095 ( -4.438 1.382 -21.793) 22.283 4.179 ( -2.426 -0.375 9.064) 9.391 4.297 ( -1.077 -1.604 -7.931) 8.163 4.697 ( -10.586 1.589 1.381) 10.793 4.799 ( -3.097 -7.805 1.727) 8.573 4.884 ( -3.303 2.460 12.797) 13.444 5.015 ( 0.014 0.156 1.577) 1.585 5.093 ( 4.779 0.218 -6.513) 8.081 5.149 ( 4.621 1.284 -3.480) 5.925 5.205 ( -1.335 1.433 5.316) 5.665 5.377 ( 3.815 -2.154 -9.880) 10.808 7.085 ( 2.181 3.979 5.286) 6.967 7.161 ( 2.883 3.348 -6.067) 7.505 7.309 ( -2.306 -0.546 4.967) 5.503 7.394 ( 2.290 -2.148 -2.446) 3.980 7.642 ( -4.781 0.958 0.303) 4.885 7.721 ( 2.697 -2.380 -0.716) 3.668 8.299 ( -0.216 3.285 10.703) 11.197 8.458 ( 4.685 1.378 -8.953) 10.198 13.152 ( -11.689 -0.239 1.178) 11.750 13.332 ( 7.125 -7.115 -0.165) 10.070 13.664 ( 2.829 5.264 0.965) 6.053 13.707 ( 4.386 4.138 -3.870) 7.165 13.754 ( 3.213 3.293 2.133) 5.071 13.780 ( 2.472 2.749 -3.408) 5.028 14.008 ( -0.297 2.698 -0.072) 2.715 14.034 ( 3.088 1.294 1.240) 3.570 14.271 ( -2.229 1.405 2.235) 3.456 14.366 ( 3.107 -3.075 -3.800) 5.792 14.823 ( -2.620 2.093 -2.011) 3.910 14.831 ( 1.706 1.011 2.911) 3.523 16.678 ( -2.858 3.405 -4.816) 6.554 16.720 ( 6.074 -2.454 3.899) 7.623 17.190 ( -4.197 6.034 6.422) 9.760 17.374 ( 7.519 -0.253 -4.689) 8.865 17.684 ( -8.041 -2.724 -2.757) 8.927 17.759 ( 0.900 -9.970 1.234) 10.086 18.006 ( -4.327 -5.384 4.130) 8.047 18.089 ( -1.676 -6.769 -5.586) 8.935 18.403 ( -6.044 2.940 2.442) 7.151 18.498 ( 3.822 1.199 0.150) 4.009 19.161 ( -6.245 6.521 -1.765) 9.200 19.299 ( 9.268 -0.199 0.012) 9.270 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 2.191 -2.889) 3.626 0.582 ( -0.000 1.761 -0.484) 1.826 0.643 ( -0.000 1.522 -0.130) 1.527 0.663 ( -0.000 5.696 -0.928) 5.771 1.058 ( -0.000 -3.498 8.164) 8.882 1.225 ( 0.000 -4.623 -1.299) 4.802 1.268 ( 0.000 -2.834 -3.431) 4.450 1.373 ( -0.000 1.707 -0.049) 1.708 1.376 ( 0.000 -1.437 -1.143) 1.836 1.417 ( -0.000 2.174 3.996) 4.549 1.522 ( 0.000 -3.879 -0.358) 3.896 1.580 ( -0.000 -1.015 1.420) 1.745 1.734 ( 0.000 -0.091 -1.829) 1.831 1.806 ( -0.000 0.087 0.626) 0.632 1.817 ( -0.000 1.399 0.137) 1.406 1.898 ( -0.000 -0.208 3.969) 3.975 1.995 ( 0.000 -7.134 -1.387) 7.267 2.126 ( -0.000 -0.737 1.321) 1.512 2.166 ( 0.000 -5.428 0.361) 5.440 2.430 ( -0.000 -2.060 9.305) 9.531 2.690 ( 0.000 -2.396 1.140) 2.653 2.733 ( 0.000 0.272 -0.702) 0.753 2.827 ( -0.000 -3.558 6.188) 7.138 3.495 ( 0.000 -1.703 -27.295) 27.348 4.150 ( -0.000 -2.567 8.415) 8.798 4.467 ( 0.000 -3.660 -7.345) 8.206 4.604 ( -0.000 -1.220 5.007) 5.153 4.823 ( -0.000 2.656 14.811) 15.047 4.945 ( -0.000 4.107 -2.875) 5.013 4.971 ( 0.000 -1.025 -0.799) 1.300 5.008 ( -0.000 1.522 1.376) 2.052 5.173 ( -0.000 2.217 6.031) 6.425 5.213 ( 0.000 -0.741 -6.934) 6.974 5.337 ( 0.000 -1.201 -5.718) 5.843 6.967 ( -0.000 -1.055 4.831) 4.944 7.111 ( 0.000 -1.470 -3.244) 3.562 7.365 ( -0.000 0.904 3.978) 4.080 7.480 ( 0.000 -1.156 -4.805) 4.942 7.589 ( 0.000 -1.322 0.156) 1.331 7.829 ( 0.000 0.856 -5.201) 5.271 8.161 ( -0.000 4.611 9.420) 10.488 8.421 ( 0.000 2.468 -7.167) 7.580 13.179 ( -0.000 -0.621 2.348) 2.429 13.450 ( 0.000 5.266 -4.278) 6.785 13.501 ( -0.000 1.673 2.039) 2.637 13.558 ( -0.000 2.389 2.643) 3.562 13.577 ( -0.000 1.462 -0.731) 1.634 13.738 ( 0.000 -0.462 -0.258) 0.529 13.975 ( -0.000 2.144 -0.551) 2.213 14.146 ( 0.000 -2.408 -7.094) 7.492 14.195 ( -0.000 0.212 0.598) 0.635 14.325 ( -0.000 5.864 4.610) 7.459 14.615 ( -0.000 0.194 1.830) 1.841 14.910 ( 0.000 2.511 -2.915) 3.847 16.573 ( 0.000 -4.376 2.670) 5.126 16.970 ( 0.000 2.965 -6.737) 7.361 17.042 ( 0.000 -1.525 -0.364) 1.568 17.383 ( -0.000 8.043 -3.931) 8.952 17.619 ( -0.000 -10.759 9.664) 14.462 17.887 ( -0.000 -7.443 9.995) 12.462 18.219 ( 0.000 -0.974 -1.875) 2.113 18.288 ( 0.000 0.533 -3.427) 3.468 18.425 ( 0.000 -0.667 -0.790) 1.034 18.473 ( 0.000 1.993 -4.786) 5.184 18.945 ( -0.000 -1.179 4.368) 4.525 19.269 ( -0.000 3.801 -1.891) 4.245 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -2.489 0.386 -0.728) 2.622 0.586 ( -2.386 2.866 -0.395) 3.750 0.655 ( 1.073 1.566 0.150) 1.904 0.701 ( 0.395 3.702 -1.159) 3.899 1.122 ( 0.134 -4.823 7.451) 8.877 1.157 ( 1.887 -6.454 -2.222) 7.081 1.192 ( 0.390 -2.206 -5.119) 5.588 1.312 ( -2.838 0.506 -4.061) 4.980 1.403 ( 0.604 -0.733 0.983) 1.366 1.461 ( 0.191 1.867 0.330) 1.905 1.522 ( 2.764 -1.552 0.660) 3.239 1.581 ( -0.589 -0.131 0.084) 0.609 1.692 ( -1.343 -2.250 -2.802) 3.836 1.753 ( -4.937 -1.606 2.943) 5.968 1.837 ( 0.840 -0.337 -0.112) 0.912 1.929 ( 2.007 -5.223 -1.661) 5.837 1.949 ( 1.466 -0.547 1.419) 2.112 2.124 ( -1.518 2.108 -0.411) 2.630 2.169 ( 2.355 -2.884 0.605) 3.773 2.446 ( -8.953 -0.599 6.050) 10.822 2.651 ( 0.245 -5.696 -3.268) 6.572 2.730 ( -2.062 -1.409 -0.267) 2.511 2.873 ( -0.319 -3.983 15.470) 15.978 3.184 ( -1.171 0.860 -22.976) 23.022 4.221 ( -0.331 -2.842 7.759) 8.270 4.329 ( -1.431 -3.255 -8.271) 9.003 4.658 ( 6.714 -5.058 0.042) 8.406 4.914 ( -3.353 -1.206 -0.402) 3.585 4.935 ( 2.412 -2.072 -2.559) 4.081 4.994 ( -2.536 2.920 11.418) 12.055 5.065 ( 0.162 1.129 -1.471) 1.861 5.106 ( -2.319 2.360 -3.021) 4.481 5.227 ( 3.816 -1.215 -3.500) 5.319 5.314 ( -1.769 2.866 3.153) 4.614 7.038 ( 1.193 1.511 5.319) 5.657 7.086 ( 1.332 1.989 -3.104) 3.920 7.388 ( -1.391 -1.461 -1.235) 2.365 7.402 ( -2.291 -0.081 -0.265) 2.307 7.611 ( 3.206 -1.155 0.259) 3.418 7.771 ( -2.399 1.061 -2.951) 3.948 8.315 ( -0.522 5.325 10.136) 11.462 8.362 ( 1.606 2.428 -9.066) 9.522 13.178 ( 2.844 -7.425 -0.074) 7.951 13.424 ( -4.542 5.282 -2.809) 7.511 13.566 ( 1.192 2.915 3.909) 5.020 13.610 ( 1.829 4.854 0.430) 5.205 13.659 ( 2.996 2.803 4.554) 6.130 13.743 ( 0.650 1.686 -0.662) 1.925 13.979 ( -0.378 1.653 -0.037) 1.696 14.054 ( -1.333 2.241 -4.915) 5.563 14.233 ( 3.030 -0.362 0.569) 3.104 14.390 ( -4.608 4.564 2.910) 7.109 14.690 ( 6.450 -0.653 3.536) 7.384 14.884 ( -0.963 1.954 -3.829) 4.405 16.593 ( 2.251 -2.549 3.461) 4.852 16.840 ( -7.129 2.827 -5.589) 9.490 17.108 ( 8.258 -0.312 -1.840) 8.467 17.374 ( -4.787 6.701 -0.935) 8.288 17.661 ( 3.408 -9.771 6.800) 12.383 17.922 ( -3.524 -7.546 6.837) 10.775 18.102 ( -6.108 -2.697 -1.945) 6.954 18.213 ( -4.104 -1.973 -4.929) 6.710 18.393 ( 2.539 -3.351 -1.980) 4.648 18.472 ( 2.047 2.927 -2.574) 4.403 19.030 ( 6.584 -2.253 3.557) 7.816 19.288 ( -2.207 6.827 -0.369) 7.185 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.000 4.377 -1.215) 4.542 0.610 ( -0.000 0.207 0.422) 0.470 0.661 ( -0.000 2.040 -0.627) 2.134 0.714 ( 0.000 0.881 -0.697) 1.123 0.990 ( 0.000 -10.613 -5.519) 11.962 1.054 ( 0.000 -5.015 -7.932) 9.384 1.220 ( -0.000 -1.140 7.822) 7.904 1.292 ( 0.000 -2.503 -3.360) 4.190 1.400 ( -0.000 5.119 -2.501) 5.698 1.427 ( 0.000 -3.260 -3.302) 4.640 1.514 ( -0.000 -0.545 0.719) 0.903 1.602 ( -0.000 1.851 1.075) 2.141 1.631 ( 0.000 -0.571 -5.692) 5.721 1.814 ( 0.000 -6.625 1.534) 6.800 1.826 ( -0.000 -0.716 1.015) 1.242 1.828 ( 0.000 -0.600 -1.452) 1.571 1.958 ( 0.000 -2.762 1.911) 3.359 2.062 ( 0.000 -4.973 -0.823) 5.040 2.249 ( -0.000 9.367 0.345) 9.373 2.495 ( 0.000 -8.120 -11.526) 14.099 2.591 ( -0.000 -1.008 4.783) 4.888 2.717 ( 0.000 1.532 -1.488) 2.135 3.011 ( 0.000 3.771 -12.096) 12.670 3.047 ( -0.000 -6.452 22.630) 23.532 4.164 ( 0.000 -4.214 -7.870) 8.927 4.321 ( -0.000 -3.723 5.579) 6.707 4.525 ( 0.000 -8.393 -2.450) 8.743 4.825 ( 0.000 -2.606 -13.321) 13.574 4.892 ( 0.000 -10.185 -1.639) 10.316 5.011 ( -0.000 1.091 -0.772) 1.337 5.106 ( 0.000 1.087 -3.828) 3.979 5.155 ( -0.000 4.350 6.225) 7.594 5.209 ( -0.000 6.614 4.090) 7.777 5.448 ( -0.000 3.067 9.052) 9.558 7.040 ( 0.000 3.436 -3.334) 4.788 7.137 ( -0.000 3.065 5.947) 6.690 7.317 ( 0.000 -1.861 -6.246) 6.517 7.452 ( -0.000 -0.966 2.387) 2.575 7.583 ( 0.000 0.724 -0.751) 1.043 7.774 ( 0.000 0.730 -0.679) 0.997 8.257 ( 0.000 2.263 -10.706) 10.942 8.480 ( -0.000 5.941 8.920) 10.718 13.064 ( 0.000 -10.920 -1.484) 11.020 13.472 ( -0.000 8.498 -3.992) 9.389 13.629 ( -0.000 3.097 2.984) 4.301 13.696 ( -0.000 7.674 5.116) 9.223 13.700 ( -0.000 0.298 3.670) 3.682 13.773 ( -0.000 3.033 3.972) 4.997 13.992 ( -0.000 1.562 -0.906) 1.806 14.018 ( 0.000 3.252 -5.138) 6.080 14.228 ( -0.000 1.068 0.746) 1.302 14.561 ( -0.000 6.099 5.673) 8.329 14.615 ( 0.000 -4.293 1.619) 4.589 14.851 ( 0.000 0.381 -4.798) 4.813 16.605 ( -0.000 -0.846 4.445) 4.525 16.892 ( 0.000 5.631 -6.093) 8.296 16.981 ( 0.000 -0.814 -2.454) 2.585 17.459 ( -0.000 6.993 -0.853) 7.045 17.632 ( 0.000 -9.713 6.874) 11.900 17.972 ( 0.000 -7.428 4.975) 8.940 18.092 ( 0.000 -4.436 -4.826) 6.556 18.208 ( 0.000 -2.726 0.751) 2.827 18.291 ( 0.000 -7.602 -3.041) 8.188 18.421 ( -0.000 5.509 -3.596) 6.579 19.003 ( -0.000 -4.273 4.916) 6.513 19.371 ( -0.000 7.953 0.555) 7.973 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -0.000 -0.000 1.067) 1.067 0.450 ( -0.000 -0.000 1.067) 1.067 0.725 ( 0.000 0.000 -6.073) 6.073 0.725 ( 0.000 0.000 -6.073) 6.073 1.081 ( -0.000 -0.000 2.439) 2.439 1.081 ( -0.000 -0.000 2.439) 2.439 1.290 ( -0.000 -0.000 0.864) 0.864 1.290 ( -0.000 -0.000 0.864) 0.864 1.446 ( 0.000 0.000 -3.352) 3.352 1.447 ( -0.000 -0.000 1.800) 1.800 1.447 ( -0.000 -0.000 1.800) 1.800 1.553 ( -0.000 -0.000 7.964) 7.964 1.761 ( 0.000 0.000 -1.139) 1.139 1.761 ( 0.000 0.000 -1.139) 1.139 1.778 ( -0.000 -0.000 0.252) 0.252 1.796 ( 0.000 0.000 -0.366) 0.366 2.108 ( -0.000 -0.000 8.273) 8.273 2.108 ( -0.000 -0.000 8.273) 8.273 2.342 ( 0.000 0.000 -4.957) 4.957 2.571 ( -0.000 -0.000 2.658) 2.658 2.648 ( 0.000 0.000 -1.285) 1.285 2.648 ( 0.000 0.000 -1.285) 1.285 2.716 ( -0.000 -0.000 5.587) 5.587 3.765 ( -0.000 -0.000 22.105) 22.105 4.226 ( -0.000 -0.000 3.090) 3.090 4.226 ( -0.000 -0.000 3.090) 3.090 4.515 ( -0.000 -0.000 9.956) 9.956 4.515 ( -0.000 -0.000 9.956) 9.956 4.666 ( 0.000 0.000 -19.931) 19.931 4.957 ( 0.000 0.000 -7.763) 7.763 4.957 ( 0.000 0.000 -7.763) 7.763 5.173 ( -0.000 -0.000 6.918) 6.918 5.400 ( -0.000 -0.000 1.079) 1.079 5.400 ( -0.000 -0.000 1.079) 1.079 7.198 ( 0.000 0.000 -3.586) 3.586 7.198 ( 0.000 0.000 -3.586) 3.586 7.434 ( -0.000 -0.000 2.071) 2.071 7.434 ( -0.000 -0.000 2.071) 2.071 7.719 ( -0.000 -0.000 2.442) 2.442 7.727 ( 0.000 0.000 -2.940) 2.940 8.288 ( 0.000 0.000 -12.095) 12.095 8.556 ( 0.000 0.000 -4.252) 4.252 12.841 ( -0.000 -0.000 4.926) 4.926 13.545 ( 0.000 0.000 -6.031) 6.031 13.580 ( 0.000 0.000 -4.266) 4.266 13.580 ( 0.000 0.000 -4.266) 4.266 13.707 ( 0.000 0.000 -7.041) 7.041 13.707 ( 0.000 0.000 -7.041) 7.041 14.085 ( 0.000 -0.000 0.041) 0.041 14.085 ( 0.000 -0.000 0.041) 0.041 14.173 ( -0.000 -0.000 8.769) 8.769 14.452 ( 0.000 0.000 -5.098) 5.098 14.452 ( 0.000 0.000 -5.098) 5.098 15.133 ( 0.000 0.000 -6.453) 6.453 16.852 ( -0.000 -0.000 1.869) 1.869 16.852 ( -0.000 -0.000 1.869) 1.869 17.180 ( 0.000 0.000 -4.423) 4.423 17.180 ( 0.000 0.000 -4.423) 4.423 17.643 ( -0.000 -0.000 12.829) 12.829 18.031 ( -0.000 -0.000 5.040) 5.040 18.031 ( -0.000 -0.000 5.040) 5.040 18.121 ( -0.000 -0.000 4.111) 4.111 18.121 ( -0.000 -0.000 4.111) 4.111 18.519 ( -0.000 -0.000 3.766) 3.766 18.745 ( 0.000 0.000 -0.894) 0.894 19.469 ( 0.000 0.000 -5.307) 5.307 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( -1.007 -0.581 1.366) 1.793 0.530 ( 4.511 2.604 0.307) 5.218 0.650 ( 0.030 0.018 -5.350) 5.350 0.665 ( 1.505 0.869 -7.058) 7.268 1.049 ( -2.774 -1.602 3.083) 4.446 1.149 ( 0.823 0.475 3.047) 3.191 1.242 ( -2.332 -1.346 0.020) 2.693 1.352 ( 1.816 1.048 -0.928) 2.293 1.404 ( -3.009 -1.737 1.643) 3.843 1.446 ( -1.539 -0.889 4.952) 5.261 1.504 ( 0.639 0.369 2.840) 2.935 1.642 ( 1.054 0.609 5.095) 5.238 1.728 ( -0.642 -0.371 -1.677) 1.834 1.757 ( 0.442 0.255 -0.735) 0.895 1.785 ( -0.645 -0.372 0.162) 0.762 1.800 ( 0.908 0.524 -0.387) 1.117 2.085 ( -6.268 -3.619 7.164) 10.184 2.277 ( -0.413 -0.238 5.729) 5.749 2.309 ( 2.315 1.337 3.777) 4.628 2.504 ( -8.098 -4.676 -1.203) 9.428 2.620 ( 1.847 1.067 1.392) 2.547 2.702 ( 0.171 0.099 1.016) 1.035 2.741 ( -2.792 -1.612 4.433) 5.482 3.947 ( 0.156 0.090 5.090) 5.094 4.175 ( -4.218 -2.435 1.689) 5.155 4.374 ( 6.181 3.569 4.447) 8.409 4.469 ( -2.105 -1.216 -3.243) 4.053 4.650 ( 2.285 1.319 8.729) 9.119 4.690 ( 4.060 2.344 8.194) 9.440 4.814 ( -1.448 -0.836 -8.111) 8.281 4.929 ( 1.803 1.041 -5.175) 5.578 5.228 ( -0.125 -0.072 2.364) 2.369 5.364 ( -2.254 -1.301 -2.395) 3.537 5.426 ( 1.584 0.915 0.054) 1.830 7.093 ( -3.922 -2.265 -1.960) 4.935 7.223 ( 1.822 1.052 -0.609) 2.190 7.358 ( -4.148 -2.395 -1.128) 4.921 7.500 ( 1.632 0.942 0.372) 1.921 7.689 ( -0.588 -0.339 -1.519) 1.664 7.770 ( 0.803 0.464 3.569) 3.688 8.136 ( -1.847 -1.067 -10.259) 10.479 8.502 ( 0.696 0.402 -5.270) 5.331 12.936 ( 3.461 1.998 5.339) 6.669 13.453 ( -2.047 -1.182 -5.143) 5.660 13.551 ( 1.872 1.081 -3.383) 4.015 13.567 ( 1.786 1.031 -3.565) 4.119 13.597 ( 0.908 0.524 -5.476) 5.575 13.713 ( 4.616 2.665 -6.626) 8.504 14.022 ( -6.421 -3.707 2.043) 7.690 14.073 ( -0.098 -0.057 0.450) 0.464 14.322 ( -3.874 -2.237 -4.784) 6.550 14.329 ( 4.970 2.870 5.040) 7.638 14.499 ( 6.650 3.839 -3.958) 8.638 14.993 ( -5.350 -3.089 -5.918) 8.555 16.788 ( -3.647 -2.105 2.359) 4.827 16.941 ( 1.186 0.685 2.415) 2.776 17.058 ( -4.064 -2.347 -5.662) 7.354 17.222 ( 4.889 2.823 -3.429) 6.606 17.780 ( 0.494 0.285 13.139) 13.152 18.011 ( -3.443 -1.988 5.534) 6.814 18.092 ( -3.311 -1.911 3.922) 5.477 18.134 ( -0.391 -0.226 3.404) 3.433 18.253 ( 5.437 3.139 1.556) 6.468 18.529 ( -1.058 -0.611 -1.973) 2.321 18.820 ( 6.231 3.597 3.457) 7.982 19.384 ( -1.737 -1.003 -6.199) 6.516 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( -0.054 -0.031 1.748) 1.749 0.597 ( 1.094 0.632 -2.121) 2.468 0.615 ( 2.343 1.353 -1.686) 3.188 0.646 ( 3.399 1.963 -4.478) 5.955 1.042 ( -2.833 -1.636 5.194) 6.138 1.181 ( -0.911 -0.526 1.084) 1.510 1.216 ( -1.692 -0.977 4.056) 4.502 1.344 ( -0.792 -0.457 -0.901) 1.284 1.361 ( -4.532 -2.617 3.845) 6.494 1.477 ( -1.161 -0.670 3.650) 3.889 1.540 ( 0.805 0.465 1.240) 1.550 1.669 ( -3.664 -2.115 0.598) 4.273 1.680 ( -2.748 -1.587 -1.168) 3.381 1.744 ( 0.111 0.064 1.772) 1.777 1.819 ( 2.922 1.687 1.844) 3.845 1.822 ( 1.636 0.944 -0.699) 2.014 2.052 ( -2.949 -1.703 3.477) 4.867 2.246 ( -4.058 -2.343 2.473) 5.299 2.314 ( -9.038 -5.218 -1.382) 10.528 2.481 ( 3.610 2.084 8.063) 9.077 2.638 ( -9.951 -5.745 8.818) 14.484 2.659 ( 0.955 0.552 -0.149) 1.113 2.764 ( 1.854 1.070 0.264) 2.157 3.809 ( -2.322 -1.341 -22.354) 22.514 4.130 ( -4.024 -2.323 6.173) 7.726 4.522 ( -2.157 -1.245 13.527) 13.754 4.540 ( 4.234 2.445 4.488) 6.637 4.658 ( -4.381 -2.529 -0.788) 5.120 4.841 ( 5.881 3.395 2.157) 7.125 4.848 ( 6.022 3.477 1.040) 7.031 4.929 ( -0.410 -0.237 4.154) 4.181 5.224 ( -0.837 -0.483 -1.056) 1.431 5.268 ( -2.280 -1.316 -5.427) 6.032 5.460 ( 3.498 2.020 -3.546) 5.375 7.008 ( -3.408 -1.967 0.427) 3.958 7.256 ( 0.148 0.085 2.640) 2.645 7.261 ( -2.453 -1.416 -3.834) 4.767 7.507 ( -0.284 -0.164 -0.780) 0.846 7.689 ( 1.621 0.936 -0.175) 1.880 7.771 ( -3.464 -2.000 -1.731) 4.358 8.040 ( 0.234 0.135 -0.313) 0.413 8.474 ( 2.934 1.694 -6.048) 6.932 13.091 ( 5.814 3.357 5.312) 8.561 13.353 ( -3.583 -2.069 -3.008) 5.115 13.549 ( 1.514 0.874 -2.475) 3.030 13.587 ( 4.087 2.360 -0.670) 4.767 13.626 ( 5.726 3.306 -4.797) 8.169 13.733 ( 5.007 2.891 -6.629) 8.796 13.922 ( -5.503 -3.177 2.927) 6.996 14.070 ( -1.376 -0.795 -0.288) 1.615 14.211 ( -1.846 -1.066 -2.627) 3.383 14.450 ( 5.547 3.203 -1.964) 6.700 14.621 ( 6.047 3.491 2.282) 7.346 14.829 ( -4.567 -2.637 -4.673) 7.046 16.759 ( -2.098 -1.211 2.879) 3.763 16.892 ( -5.327 -3.076 -6.420) 8.891 16.968 ( -1.465 -0.846 3.419) 3.814 17.278 ( 4.636 2.677 -2.871) 6.075 17.980 ( 3.742 2.161 11.625) 12.403 18.025 ( -0.846 -0.488 6.175) 6.252 18.033 ( -6.576 -3.797 2.241) 7.917 18.138 ( -2.280 -1.317 2.308) 3.502 18.333 ( 2.789 1.610 -2.590) 4.133 18.458 ( -2.773 -1.601 -2.358) 3.977 19.016 ( 8.844 5.106 2.921) 10.622 19.265 ( -2.771 -1.600 -6.514) 7.258 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 2.268 1.309 2.269) 3.465 0.590 ( 0.609 0.351 -0.106) 0.711 0.643 ( 1.448 0.836 -1.139) 2.023 0.682 ( 3.464 2.000 -2.162) 4.547 1.048 ( -4.126 -2.382 7.645) 9.008 1.118 ( -7.138 -4.121 2.737) 8.685 1.280 ( 2.605 1.504 4.342) 5.282 1.301 ( -0.551 -0.318 -4.029) 4.078 1.325 ( -3.883 -2.242 3.742) 5.840 1.468 ( -3.432 -1.981 2.255) 4.559 1.562 ( 0.193 0.112 -2.777) 2.786 1.583 ( -2.354 -1.359 1.583) 3.146 1.614 ( -3.478 -2.008 2.811) 4.902 1.789 ( 1.190 0.687 2.125) 2.530 1.837 ( 0.835 0.482 -1.126) 1.483 1.887 ( -0.445 -0.257 2.484) 2.537 2.040 ( -0.804 -0.464 -2.199) 2.387 2.159 ( -2.506 -1.447 -0.101) 2.895 2.164 ( -5.632 -3.251 0.103) 6.504 2.524 ( -9.732 -5.619 12.599) 16.882 2.648 ( -0.562 -0.325 -2.286) 2.377 2.649 ( 1.591 0.918 5.302) 5.611 2.841 ( 3.654 2.110 4.765) 6.364 3.443 ( -5.095 -2.942 -26.313) 26.962 4.141 ( -3.378 -1.950 7.843) 8.760 4.473 ( -4.373 -2.525 -5.976) 7.824 4.600 ( -2.564 -1.480 2.662) 3.982 4.706 ( -3.343 -1.930 17.055) 17.487 4.944 ( 3.407 1.967 -1.016) 4.063 4.961 ( 3.831 2.212 0.871) 4.509 5.012 ( 0.128 0.074 8.604) 8.605 5.179 ( -0.553 -0.319 -3.455) 3.514 5.186 ( 1.502 0.867 -5.778) 6.033 5.474 ( 4.119 2.378 -7.413) 8.808 6.982 ( -0.791 -0.457 2.638) 2.791 7.181 ( 0.129 0.074 -5.971) 5.973 7.285 ( -1.617 -0.933 5.119) 5.448 7.486 ( -0.515 -0.297 -1.373) 1.496 7.640 ( -4.598 -2.654 -2.943) 6.070 7.734 ( 2.456 1.418 0.252) 2.847 8.115 ( 1.501 0.866 7.912) 8.099 8.474 ( 4.586 2.648 -7.262) 8.988 13.228 ( -7.270 -4.197 -0.333) 8.401 13.278 ( 6.995 4.038 4.878) 9.435 13.579 ( 3.583 2.069 -1.322) 4.343 13.664 ( 4.588 2.649 -6.881) 8.684 13.678 ( 3.829 2.211 0.837) 4.500 13.754 ( 4.662 2.691 -6.430) 8.386 13.916 ( 0.403 0.233 5.281) 5.301 14.005 ( -2.512 -1.450 -1.427) 3.233 14.203 ( 1.314 0.759 0.062) 1.518 14.517 ( 5.735 3.311 -5.361) 8.520 14.709 ( -3.165 -1.827 -3.292) 4.919 14.760 ( 3.294 1.902 4.948) 6.241 16.720 ( -4.280 -2.471 -6.075) 7.832 16.781 ( 0.647 0.374 4.015) 4.084 16.972 ( -1.861 -1.075 3.463) 4.075 17.351 ( 5.334 3.079 -1.460) 6.329 17.871 ( -8.956 -5.170 -3.292) 10.852 18.038 ( -2.782 -1.606 5.722) 6.562 18.114 ( -3.239 -1.870 3.490) 5.115 18.232 ( 6.636 3.831 8.384) 11.358 18.299 ( -0.278 -0.161 -6.994) 7.002 18.378 ( -4.480 -2.587 0.750) 5.227 19.133 ( -3.141 -1.813 -6.080) 7.080 19.214 ( 8.480 4.896 1.189) 9.864 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -0.000 2.880 1.097) 3.081 0.508 ( -0.000 2.255 0.235) 2.267 0.579 ( 0.000 0.289 -5.679) 5.686 0.602 ( 0.000 1.687 -3.857) 4.210 1.085 ( -0.000 -2.885 4.363) 5.230 1.193 ( -0.000 4.679 1.039) 4.793 1.268 ( -0.000 -1.079 1.187) 1.604 1.322 ( 0.000 1.196 -2.684) 2.938 1.466 ( -0.000 -4.119 6.810) 7.958 1.476 ( -0.000 -3.691 4.420) 5.759 1.562 ( -0.000 1.694 3.574) 3.956 1.654 ( 0.000 -3.491 1.494) 3.797 1.714 ( -0.000 0.890 -0.122) 0.898 1.762 ( -0.000 2.484 -1.751) 3.039 1.791 ( -0.000 0.783 0.024) 0.784 1.797 ( -0.000 1.091 -0.122) 1.097 2.201 ( -0.000 -7.537 8.365) 11.259 2.316 ( -0.000 -2.808 3.035) 4.134 2.325 ( -0.000 -3.626 7.146) 8.014 2.511 ( 0.000 -7.286 -0.249) 7.290 2.638 ( -0.000 3.482 1.674) 3.864 2.699 ( -0.000 2.601 -0.554) 2.659 2.832 ( -0.000 -1.653 6.574) 6.779 3.837 ( 0.000 -0.637 -20.114) 20.125 4.212 ( -0.000 -5.183 4.801) 7.065 4.426 ( -0.000 7.572 4.561) 8.839 4.562 ( -0.000 -1.201 15.947) 15.993 4.705 ( 0.000 -3.460 -8.395) 9.080 4.749 ( -0.000 -0.240 11.602) 11.604 4.766 ( -0.000 5.447 0.183) 5.450 4.939 ( -0.000 6.395 3.081) 7.099 5.226 ( 0.000 -1.922 -1.891) 2.696 5.319 ( 0.000 -2.754 -5.069) 5.769 5.398 ( 0.000 1.373 -3.786) 4.027 7.078 ( 0.000 -5.856 1.272) 5.992 7.243 ( -0.000 3.797 1.950) 4.268 7.323 ( 0.000 -6.507 -3.056) 7.189 7.492 ( 0.000 2.647 -2.015) 3.327 7.667 ( 0.000 -1.698 -0.683) 1.830 7.820 ( -0.000 2.727 1.069) 2.929 8.044 ( 0.000 -1.039 -4.419) 4.540 8.428 ( 0.000 1.332 -7.294) 7.414 13.000 ( -0.000 3.508 5.891) 6.856 13.399 ( 0.000 1.381 -6.759) 6.898 13.505 ( 0.000 0.567 -2.136) 2.210 13.510 ( 0.000 -1.290 -2.339) 2.671 13.546 ( 0.000 1.759 -3.326) 3.763 13.652 ( 0.000 5.905 -5.472) 8.051 14.031 ( 0.000 -5.027 2.213) 5.492 14.139 ( -0.000 3.120 1.349) 3.399 14.244 ( 0.000 -3.876 -1.713) 4.238 14.351 ( 0.000 0.029 -7.077) 7.077 14.466 ( -0.000 5.596 5.315) 7.718 14.928 ( 0.000 -2.735 -6.714) 7.249 16.780 ( 0.000 -8.241 3.029) 8.780 17.003 ( -0.000 4.625 2.436) 5.227 17.029 ( 0.000 -2.185 -4.645) 5.133 17.173 ( -0.000 5.667 -3.843) 6.847 17.863 ( -0.000 -8.641 11.867) 14.679 18.038 ( -0.000 -6.565 5.497) 8.563 18.185 ( -0.000 2.532 2.006) 3.231 18.235 ( -0.000 3.024 0.283) 3.037 18.235 ( -0.000 6.795 3.431) 7.612 18.497 ( 0.000 -0.022 -4.793) 4.793 18.854 ( -0.000 2.273 6.479) 6.866 19.311 ( 0.000 -1.175 -7.025) 7.122 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -2.174 2.171 1.082) 3.257 0.545 ( 1.879 0.130 -3.156) 3.675 0.576 ( 3.157 2.968 -0.404) 4.352 0.599 ( 1.092 2.816 -1.596) 3.416 1.114 ( -0.931 -1.907 5.788) 6.165 1.233 ( -1.293 2.973 1.356) 3.514 1.267 ( -0.812 0.449 1.112) 1.448 1.297 ( 0.618 0.276 -4.253) 4.307 1.468 ( -3.356 -4.215 5.457) 7.669 1.494 ( 0.241 -4.394 2.824) 5.229 1.582 ( -2.175 0.135 2.156) 3.065 1.638 ( 0.855 -3.489 -0.903) 3.704 1.736 ( -0.725 0.718 0.702) 1.238 1.750 ( -0.764 1.197 -0.483) 1.500 1.805 ( 1.089 0.930 0.721) 1.603 1.817 ( 0.928 2.334 -0.088) 2.514 2.149 ( -6.211 -5.774 5.354) 10.029 2.268 ( -2.603 -8.153 -0.807) 8.596 2.412 ( -3.469 -3.796 3.557) 6.252 2.432 ( 3.273 -5.820 4.032) 7.800 2.692 ( -0.866 3.162 1.944) 3.811 2.736 ( 3.398 1.198 0.273) 3.613 2.850 ( -6.853 -3.295 10.623) 13.063 3.544 ( -1.475 -2.213 -25.741) 25.878 4.227 ( -2.077 -3.845 8.103) 9.206 4.547 ( -0.383 -1.531 -4.126) 4.418 4.595 ( 2.582 4.546 0.929) 5.310 4.737 ( 1.680 0.175 8.019) 8.195 4.815 ( 0.063 4.416 4.356) 6.204 4.885 ( 0.856 1.807 8.442) 8.676 5.048 ( -1.473 3.702 7.854) 8.807 5.159 ( 1.191 -4.131 -5.244) 6.782 5.221 ( -1.349 -0.598 -6.643) 6.805 5.367 ( 2.346 1.298 -7.019) 7.513 7.044 ( -1.946 -4.394 3.571) 5.987 7.213 ( -1.359 -4.875 -4.633) 6.861 7.309 ( -0.217 2.250 4.406) 4.952 7.480 ( 0.428 0.695 -3.568) 3.660 7.662 ( 1.598 -1.551 0.722) 2.341 7.780 ( -3.056 0.533 -5.339) 6.175 8.074 ( 0.937 2.216 6.506) 6.937 8.369 ( 2.013 2.396 -8.191) 8.769 13.123 ( 2.926 3.978 5.869) 7.670 13.335 ( -0.822 2.272 -5.759) 6.245 13.500 ( 1.761 -0.297 -0.634) 1.895 13.529 ( 3.359 1.596 -1.124) 3.885 13.558 ( 2.727 2.861 -0.869) 4.047 13.657 ( 1.477 5.747 -5.078) 7.810 13.997 ( -3.125 -4.846 3.743) 6.875 14.120 ( -5.039 0.450 -0.757) 5.115 14.201 ( -1.289 1.376 -1.195) 2.232 14.316 ( 6.435 -1.417 -5.505) 8.586 14.612 ( 4.929 2.670 5.712) 8.003 14.824 ( -2.830 1.257 -5.625) 6.421 16.752 ( 0.792 -7.568 3.395) 8.332 16.895 ( -6.349 -2.093 -4.990) 8.342 17.070 ( -1.148 4.239 3.385) 5.545 17.200 ( 3.228 3.626 -4.033) 6.311 17.945 ( 4.998 -10.298 9.056) 14.596 18.049 ( -0.500 -5.199 5.688) 7.723 18.158 ( -6.221 0.219 -0.466) 6.243 18.243 ( -0.842 3.416 -1.140) 3.698 18.324 ( -1.083 5.459 1.854) 5.866 18.444 ( 0.321 0.730 -3.983) 4.062 18.986 ( 5.204 1.752 5.649) 7.878 19.212 ( -1.610 -0.141 -6.782) 6.972 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( -0.033 1.512 1.842) 2.383 0.553 ( 2.692 -0.727 -1.228) 3.047 0.629 ( 1.087 2.249 -0.595) 2.568 0.637 ( 2.705 2.544 -0.307) 3.726 1.157 ( -1.555 -1.197 6.926) 7.198 1.226 ( -3.536 -0.386 1.092) 3.720 1.243 ( -1.098 0.072 -5.037) 5.156 1.281 ( 1.177 -1.571 1.511) 2.477 1.423 ( -4.293 -0.689 1.913) 4.750 1.482 ( 0.433 -3.289 -0.443) 3.347 1.564 ( -2.602 0.557 -0.143) 2.664 1.592 ( -0.969 -2.842 0.095) 3.004 1.703 ( -3.767 0.090 2.317) 4.423 1.770 ( 2.189 -1.926 -0.050) 2.916 1.832 ( -0.422 2.145 0.260) 2.201 1.882 ( 4.631 1.394 0.315) 4.847 2.067 ( -5.891 -3.135 1.007) 6.748 2.133 ( -1.787 -6.832 -1.437) 7.206 2.293 ( -10.525 0.245 0.927) 10.569 2.487 ( 6.987 -9.702 -1.151) 12.011 2.713 ( -3.239 -0.151 3.609) 4.851 2.737 ( -2.847 -1.027 0.364) 3.048 2.939 ( -0.452 -1.035 18.616) 18.650 3.191 ( -3.264 -3.566 -24.209) 24.687 4.269 ( -2.958 -2.753 9.843) 10.640 4.398 ( -1.664 -3.570 -9.602) 10.379 4.699 ( -3.548 5.882 2.166) 7.202 4.829 ( 7.919 1.364 -0.884) 8.084 4.915 ( -3.068 0.890 8.610) 9.183 5.001 ( 0.005 1.014 8.698) 8.757 5.055 ( 2.627 -2.848 -4.920) 6.262 5.120 ( 0.031 -0.076 -8.415) 8.415 5.175 ( -2.386 1.847 8.085) 8.630 5.330 ( 4.069 0.899 -8.917) 9.843 7.036 ( -1.849 -1.168 4.422) 4.933 7.109 ( -0.413 -1.631 -5.814) 6.053 7.363 ( -1.351 -0.379 5.414) 5.593 7.439 ( 0.791 -1.649 -3.897) 4.304 7.671 ( -4.258 1.019 -2.773) 5.182 7.709 ( 2.991 -0.575 1.497) 3.393 8.210 ( 1.287 2.919 9.395) 9.922 8.338 ( 3.849 2.652 -9.006) 10.147 13.273 ( -0.045 1.835 0.338) 1.867 13.281 ( 2.095 2.481 1.572) 3.607 13.535 ( 2.453 1.482 0.500) 2.909 13.564 ( 2.867 1.780 -3.829) 5.104 13.653 ( 2.843 3.308 0.407) 4.381 13.671 ( 3.073 3.487 -2.621) 5.336 13.981 ( -1.096 -2.296 5.472) 6.034 14.015 ( -2.854 -1.479 -2.989) 4.389 14.219 ( -1.186 3.876 1.427) 4.297 14.348 ( 7.146 -1.494 -4.875) 8.779 14.744 ( -3.131 4.360 -3.577) 6.450 14.771 ( 4.686 1.449 4.319) 6.535 16.722 ( -6.405 -1.444 -4.889) 8.186 16.762 ( 2.935 -6.156 4.288) 8.056 17.104 ( -5.450 5.993 3.196) 8.708 17.258 ( 7.329 0.658 -1.954) 7.614 17.922 ( -10.026 -3.980 -4.384) 11.644 18.010 ( 3.590 -10.492 3.253) 11.556 18.140 ( -0.697 -2.116 5.650) 6.074 18.205 ( 0.191 -0.935 -5.361) 5.445 18.378 ( -1.559 5.460 4.037) 6.967 18.426 ( -0.901 0.739 -0.202) 1.182 19.114 ( -3.200 2.180 -5.375) 6.624 19.146 ( 7.199 1.658 3.084) 8.005 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.000 1.058 -2.327) 2.556 0.547 ( -0.000 2.036 0.603) 2.124 0.575 ( -0.000 4.684 0.651) 4.729 0.603 ( -0.000 2.740 -0.643) 2.814 1.176 ( -0.000 -1.059 6.169) 6.260 1.238 ( 0.000 -0.579 -5.130) 5.163 1.259 ( 0.000 -0.806 -1.530) 1.729 1.287 ( -0.000 3.498 -0.431) 3.525 1.463 ( 0.000 -6.215 1.333) 6.356 1.519 ( -0.000 -4.063 3.752) 5.531 1.574 ( 0.000 -3.248 -1.863) 3.744 1.623 ( -0.000 -1.960 1.738) 2.619 1.718 ( 0.000 -0.441 -1.611) 1.670 1.784 ( -0.000 2.171 -0.271) 2.188 1.805 ( -0.000 0.698 0.296) 0.758 1.847 ( -0.000 4.695 0.354) 4.708 2.172 ( 0.000 -10.813 -1.983) 10.993 2.222 ( 0.000 -7.725 3.604) 8.524 2.296 ( 0.000 -8.068 0.774) 8.105 2.560 ( -0.000 -0.832 7.060) 7.109 2.691 ( 0.000 1.955 -2.989) 3.572 2.739 ( -0.000 0.329 1.912) 1.940 3.019 ( -0.000 -3.857 15.867) 16.329 3.234 ( 0.000 -3.656 -25.265) 25.528 4.317 ( -0.000 -3.658 10.181) 10.818 4.433 ( 0.000 -3.596 -9.662) 10.310 4.634 ( -0.000 2.362 2.725) 3.606 4.770 ( -0.000 9.143 -2.177) 9.399 4.979 ( -0.000 1.094 13.292) 13.337 4.988 ( -0.000 -0.505 4.442) 4.471 5.032 ( 0.000 -3.302 -2.970) 4.441 5.124 ( 0.000 -0.592 -10.688) 10.704 5.197 ( -0.000 3.692 7.859) 8.683 5.267 ( 0.000 0.652 -7.984) 8.010 7.073 ( -0.000 -4.156 5.406) 6.819 7.124 ( 0.000 -4.862 -4.391) 6.551 7.390 ( -0.000 2.309 5.007) 5.514 7.429 ( 0.000 0.439 -5.566) 5.583 7.643 ( 0.000 -3.106 2.178) 3.794 7.749 ( 0.000 1.198 -4.643) 4.795 8.189 ( -0.000 4.261 9.115) 10.062 8.277 ( 0.000 2.958 -9.121) 9.589 13.198 ( -0.000 2.771 5.433) 6.099 13.298 ( 0.000 4.802 -6.453) 8.044 13.493 ( -0.000 1.528 1.340) 2.032 13.542 ( -0.000 2.038 -0.804) 2.191 13.547 ( -0.000 3.063 3.340) 4.532 13.651 ( -0.000 6.036 -3.670) 7.064 14.017 ( 0.000 -4.161 2.863) 5.050 14.120 ( 0.000 -4.913 -7.882) 9.288 14.179 ( 0.000 1.009 -1.104) 1.495 14.281 ( -0.000 5.435 4.764) 7.227 14.648 ( -0.000 0.143 5.260) 5.262 14.803 ( 0.000 3.994 -5.514) 6.809 16.719 ( 0.000 -7.629 3.884) 8.561 16.891 ( 0.000 -1.255 -4.751) 4.914 17.064 ( 0.000 -1.273 -0.825) 1.517 17.221 ( -0.000 7.551 -0.923) 7.607 17.918 ( -0.000 -10.937 8.301) 13.730 18.082 ( -0.000 -3.861 6.077) 7.199 18.210 ( 0.000 -0.354 -1.477) 1.519 18.227 ( 0.000 1.399 -3.774) 4.025 18.370 ( 0.000 1.597 -6.854) 7.038 18.404 ( -0.000 3.193 1.411) 3.491 19.026 ( -0.000 -0.819 6.820) 6.869 19.165 ( 0.000 3.235 -5.361) 6.262 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.000 -0.000 0.795) 0.795 0.485 ( -0.000 0.000 0.795) 0.795 0.534 ( 0.000 0.000 -3.029) 3.029 0.534 ( 0.000 0.000 -3.029) 3.029 1.169 ( -0.000 -0.000 3.421) 3.421 1.169 ( -0.000 -0.000 3.421) 3.421 1.276 ( 0.000 0.000 -2.148) 2.148 1.276 ( 0.000 0.000 -2.148) 2.148 1.574 ( -0.000 -0.000 4.143) 4.143 1.574 ( -0.000 -0.000 4.143) 4.143 1.601 ( -0.000 -0.000 7.593) 7.593 1.695 ( 0.000 0.000 -2.785) 2.785 1.695 ( 0.000 0.000 -2.785) 2.785 1.706 ( -0.000 -0.000 1.127) 1.127 1.785 ( -0.000 -0.000 0.167) 0.167 1.786 ( 0.000 0.000 -0.093) 0.093 2.408 ( -0.000 -0.000 7.279) 7.279 2.417 ( -0.000 -0.000 8.332) 8.332 2.417 ( -0.000 -0.000 8.332) 8.332 2.589 ( 0.000 0.000 -1.694) 1.694 2.607 ( 0.000 0.000 -2.497) 2.497 2.607 ( 0.000 -0.000 -2.497) 2.497 2.946 ( -0.000 -0.000 10.041) 10.041 3.582 ( 0.000 0.000 -24.229) 24.229 4.373 ( -0.000 -0.000 6.646) 6.646 4.373 ( -0.000 -0.000 6.646) 6.646 4.650 ( 0.000 0.000 -7.719) 7.719 4.650 ( 0.000 0.000 -7.719) 7.719 4.778 ( -0.000 -0.000 17.792) 17.792 4.935 ( -0.000 -0.000 11.003) 11.003 4.935 ( -0.000 -0.000 11.003) 11.003 5.199 ( 0.000 0.000 -5.620) 5.620 5.291 ( 0.000 0.000 -7.978) 7.978 5.291 ( 0.000 0.000 -7.978) 7.978 7.202 ( -0.000 -0.000 3.999) 3.999 7.202 ( -0.000 -0.000 3.999) 3.999 7.381 ( 0.000 0.000 -4.623) 4.623 7.381 ( 0.000 0.000 -4.623) 4.623 7.680 ( -0.000 -0.000 0.840) 0.840 7.792 ( 0.000 0.000 -3.223) 3.223 8.040 ( -0.000 -0.000 3.382) 3.382 8.318 ( 0.000 0.000 -9.012) 9.012 13.044 ( -0.000 -0.000 6.866) 6.866 13.301 ( 0.000 0.000 -7.762) 7.762 13.484 ( 0.000 0.000 -1.048) 1.048 13.484 ( 0.000 0.000 -1.048) 1.048 13.523 ( 0.000 0.000 -3.345) 3.345 13.523 ( 0.000 0.000 -3.345) 3.345 14.118 ( -0.000 -0.000 2.312) 2.312 14.118 ( -0.000 -0.000 2.312) 2.312 14.256 ( 0.000 0.000 -5.472) 5.472 14.256 ( 0.000 0.000 -5.472) 5.472 14.510 ( -0.000 -0.000 10.421) 10.421 14.857 ( 0.000 0.000 -9.405) 9.405 16.940 ( -0.000 0.000 3.005) 3.005 16.940 ( -0.000 -0.000 3.005) 3.005 17.049 ( 0.000 0.000 -3.388) 3.388 17.049 ( 0.000 0.000 -3.388) 3.388 18.085 ( -0.000 -0.000 12.012) 12.012 18.164 ( -0.000 -0.000 2.609) 2.609 18.164 ( -0.000 -0.000 2.609) 2.609 18.202 ( -0.000 -0.000 0.541) 0.541 18.202 ( -0.000 0.000 0.541) 0.541 18.426 ( 0.000 0.000 -7.450) 7.450 18.924 ( -0.000 -0.000 8.859) 8.859 19.231 ( 0.000 0.000 -8.354) 8.354 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 8.58e-05 8.58e-05 6.61e-05 6.61e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.435 -0.251 1.202) 1.303 0.522 ( 2.135 1.233 -1.509) 2.890 0.529 ( 1.323 0.764 -1.200) 1.943 0.539 ( 3.025 1.746 0.279) 3.504 1.193 ( -0.794 -0.458 4.563) 4.654 1.228 ( 0.891 0.514 2.718) 2.906 1.245 ( 0.010 0.006 -4.324) 4.324 1.257 ( 0.819 0.473 -1.436) 1.719 1.572 ( -4.480 -2.587 1.621) 5.421 1.592 ( -2.361 -1.363 1.977) 3.368 1.600 ( -2.628 -1.517 1.603) 3.432 1.673 ( -0.245 -0.141 -2.998) 3.012 1.700 ( 0.733 0.423 1.591) 1.802 1.735 ( 2.490 1.437 0.085) 2.876 1.793 ( 0.654 0.377 -0.035) 0.756 1.795 ( 1.137 0.656 0.136) 1.320 2.316 ( -10.012 -5.781 4.843) 12.534 2.419 ( -5.529 -3.192 3.092) 7.094 2.431 ( -8.109 -4.682 -4.188) 10.258 2.588 ( 3.353 1.936 6.383) 7.465 2.604 ( 1.844 1.065 -2.826) 3.539 2.696 ( 5.408 3.122 -1.177) 6.355 3.060 ( -3.511 -2.027 17.106) 17.580 3.296 ( -1.736 -1.002 -22.435) 22.524 4.381 ( -3.540 -2.044 9.263) 10.125 4.495 ( -2.651 -1.531 -9.939) 10.400 4.556 ( 5.276 3.046 6.546) 8.942 4.639 ( 5.145 2.971 -6.804) 9.033 4.960 ( -0.739 -0.427 13.848) 13.874 5.009 ( -2.302 -1.329 10.906) 11.225 5.087 ( 0.042 0.024 -1.424) 1.425 5.134 ( -2.318 -1.339 -9.717) 10.079 5.141 ( 2.480 1.432 2.194) 3.607 5.241 ( 2.787 1.609 -9.487) 10.018 7.162 ( -5.001 -2.887 4.941) 7.600 7.225 ( -4.827 -2.787 -5.605) 7.905 7.331 ( 2.728 1.575 5.723) 6.533 7.400 ( 3.201 1.848 -5.364) 6.514 7.697 ( -0.101 -0.058 2.816) 2.819 7.729 ( -1.634 -0.943 -4.502) 4.881 8.129 ( 1.719 0.993 8.397) 8.628 8.234 ( 2.158 1.246 -9.211) 9.543 13.151 ( 2.563 1.480 7.079) 7.672 13.229 ( 1.552 0.896 -7.200) 7.420 13.484 ( 0.779 0.450 -1.088) 1.412 13.497 ( 1.697 0.980 -0.387) 1.997 13.521 ( 3.403 1.965 1.353) 4.156 13.534 ( 2.900 1.674 -3.029) 4.515 14.119 ( -2.820 -1.628 0.697) 3.330 14.132 ( -3.695 -2.133 4.853) 6.462 14.160 ( -0.642 -0.371 -2.322) 2.437 14.250 ( 3.753 2.167 -4.837) 6.494 14.657 ( 2.976 1.718 8.506) 9.174 14.738 ( -0.985 -0.569 -8.497) 8.572 16.890 ( -4.007 -2.313 2.389) 5.207 16.900 ( -5.932 -3.425 -2.757) 7.383 17.041 ( 1.713 0.989 2.989) 3.584 17.112 ( 5.426 3.133 -2.769) 6.850 18.142 ( -5.437 -3.139 -2.698) 6.834 18.147 ( -1.425 -0.823 3.261) 3.653 18.169 ( -0.774 -0.447 3.789) 3.893 18.201 ( -0.186 -0.107 0.871) 0.897 18.276 ( 2.128 1.228 3.898) 4.607 18.371 ( 3.330 1.922 -5.403) 6.632 19.042 ( 1.737 1.003 8.063) 8.309 19.127 ( -0.590 -0.340 -8.380) 8.407 =================== 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 3/22638 10.0 2.846 2.846 2.562 0.000 -0.000 -0.000 3/22638 20.0 1.009 1.009 1.161 0.000 -0.000 -0.000 3/22638 30.0 0.722 0.722 0.959 0.000 -0.000 -0.000 3/22638 40.0 0.593 0.593 0.884 0.000 -0.000 -0.000 3/22638 50.0 0.504 0.504 0.815 0.000 -0.000 -0.000 3/22638 60.0 0.437 0.437 0.747 0.000 -0.000 -0.000 3/22638 70.0 0.386 0.386 0.684 0.000 -0.000 -0.000 3/22638 80.0 0.346 0.346 0.629 0.000 -0.000 -0.000 3/22638 90.0 0.314 0.314 0.580 0.000 -0.000 -0.000 3/22638 100.0 0.288 0.288 0.539 0.000 -0.000 -0.000 3/22638 110.0 0.268 0.268 0.503 0.000 -0.000 -0.000 3/22638 120.0 0.251 0.251 0.472 0.000 -0.000 -0.000 3/22638 130.0 0.237 0.237 0.445 0.000 -0.000 -0.000 3/22638 140.0 0.225 0.225 0.421 0.000 -0.000 -0.000 3/22638 150.0 0.215 0.215 0.400 0.000 -0.000 -0.000 3/22638 160.0 0.206 0.206 0.381 0.000 -0.000 -0.000 3/22638 170.0 0.198 0.198 0.364 0.000 -0.000 -0.000 3/22638 180.0 0.191 0.191 0.349 0.000 -0.000 -0.000 3/22638 190.0 0.185 0.185 0.335 0.000 -0.000 -0.000 3/22638 200.0 0.179 0.179 0.322 0.000 -0.000 -0.000 3/22638 210.0 0.173 0.173 0.310 0.000 -0.000 -0.000 3/22638 220.0 0.168 0.168 0.299 0.000 -0.000 -0.000 3/22638 230.0 0.163 0.163 0.289 0.000 -0.000 -0.000 3/22638 240.0 0.159 0.159 0.280 0.000 -0.000 -0.000 3/22638 250.0 0.155 0.155 0.271 0.000 -0.000 -0.000 3/22638 260.0 0.150 0.150 0.263 0.000 -0.000 -0.000 3/22638 270.0 0.147 0.147 0.255 0.000 -0.000 -0.000 3/22638 280.0 0.143 0.143 0.247 0.000 -0.000 -0.000 3/22638 290.0 0.139 0.139 0.240 0.000 -0.000 -0.000 3/22638 300.0 0.136 0.136 0.234 0.000 -0.000 -0.000 3/22638 310.0 0.133 0.133 0.227 0.000 -0.000 -0.000 3/22638 320.0 0.130 0.130 0.221 0.000 -0.000 -0.000 3/22638 330.0 0.127 0.127 0.216 0.000 -0.000 -0.000 3/22638 340.0 0.124 0.124 0.210 0.000 -0.000 -0.000 3/22638 350.0 0.121 0.121 0.205 0.000 -0.000 -0.000 3/22638 360.0 0.119 0.119 0.200 0.000 -0.000 -0.000 3/22638 370.0 0.116 0.116 0.196 0.000 -0.000 -0.000 3/22638 380.0 0.114 0.114 0.191 0.000 -0.000 -0.000 3/22638 390.0 0.111 0.111 0.187 0.000 -0.000 -0.000 3/22638 400.0 0.109 0.109 0.183 0.000 -0.000 -0.000 3/22638 410.0 0.107 0.107 0.179 0.000 -0.000 -0.000 3/22638 420.0 0.105 0.105 0.175 0.000 -0.000 -0.000 3/22638 430.0 0.103 0.103 0.171 0.000 -0.000 -0.000 3/22638 440.0 0.101 0.101 0.168 0.000 -0.000 -0.000 3/22638 450.0 0.099 0.099 0.165 0.000 -0.000 -0.000 3/22638 460.0 0.097 0.097 0.161 0.000 -0.000 -0.000 3/22638 470.0 0.095 0.095 0.158 0.000 -0.000 -0.000 3/22638 480.0 0.094 0.094 0.155 0.000 -0.000 -0.000 3/22638 490.0 0.092 0.092 0.152 0.000 -0.000 -0.000 3/22638 500.0 0.090 0.090 0.150 0.000 -0.000 -0.000 3/22638 510.0 0.089 0.089 0.147 0.000 -0.000 -0.000 3/22638 520.0 0.087 0.087 0.144 0.000 -0.000 -0.000 3/22638 530.0 0.086 0.086 0.142 0.000 -0.000 -0.000 3/22638 540.0 0.085 0.085 0.139 0.000 -0.000 -0.000 3/22638 550.0 0.083 0.083 0.137 0.000 -0.000 -0.000 3/22638 560.0 0.082 0.082 0.135 0.000 -0.000 -0.000 3/22638 570.0 0.081 0.081 0.133 0.000 -0.000 -0.000 3/22638 580.0 0.079 0.079 0.130 0.000 -0.000 -0.000 3/22638 590.0 0.078 0.078 0.128 0.000 -0.000 -0.000 3/22638 600.0 0.077 0.077 0.126 0.000 -0.000 -0.000 3/22638 610.0 0.076 0.076 0.124 0.000 -0.000 -0.000 3/22638 620.0 0.075 0.075 0.122 0.000 -0.000 -0.000 3/22638 630.0 0.074 0.074 0.121 0.000 -0.000 -0.000 3/22638 640.0 0.073 0.073 0.119 0.000 -0.000 -0.000 3/22638 650.0 0.072 0.072 0.117 0.000 -0.000 -0.000 3/22638 660.0 0.071 0.071 0.115 0.000 -0.000 -0.000 3/22638 670.0 0.070 0.070 0.114 0.000 -0.000 -0.000 3/22638 680.0 0.069 0.069 0.112 0.000 -0.000 -0.000 3/22638 690.0 0.068 0.068 0.111 0.000 -0.000 -0.000 3/22638 700.0 0.067 0.067 0.109 0.000 -0.000 -0.000 3/22638 710.0 0.066 0.066 0.108 0.000 -0.000 -0.000 3/22638 720.0 0.065 0.065 0.106 0.000 -0.000 -0.000 3/22638 730.0 0.064 0.064 0.105 0.000 -0.000 -0.000 3/22638 740.0 0.064 0.064 0.104 0.000 -0.000 -0.000 3/22638 750.0 0.063 0.063 0.102 0.000 -0.000 -0.000 3/22638 760.0 0.062 0.062 0.101 0.000 -0.000 -0.000 3/22638 770.0 0.061 0.061 0.100 0.000 -0.000 -0.000 3/22638 780.0 0.060 0.060 0.098 0.000 -0.000 -0.000 3/22638 790.0 0.060 0.060 0.097 0.000 -0.000 -0.000 3/22638 800.0 0.059 0.059 0.096 0.000 -0.000 -0.000 3/22638 810.0 0.058 0.058 0.095 0.000 -0.000 -0.000 3/22638 820.0 0.058 0.058 0.094 0.000 -0.000 -0.000 3/22638 830.0 0.057 0.057 0.093 0.000 -0.000 -0.000 3/22638 840.0 0.056 0.056 0.092 0.000 -0.000 -0.000 3/22638 850.0 0.056 0.056 0.091 0.000 -0.000 -0.000 3/22638 860.0 0.055 0.055 0.090 0.000 -0.000 -0.000 3/22638 870.0 0.055 0.055 0.089 0.000 -0.000 -0.000 3/22638 880.0 0.054 0.054 0.088 0.000 -0.000 -0.000 3/22638 890.0 0.053 0.053 0.087 0.000 -0.000 -0.000 3/22638 900.0 0.053 0.053 0.086 0.000 -0.000 -0.000 3/22638 910.0 0.052 0.052 0.085 0.000 -0.000 -0.000 3/22638 920.0 0.052 0.052 0.084 0.000 -0.000 -0.000 3/22638 930.0 0.051 0.051 0.083 0.000 -0.000 -0.000 3/22638 940.0 0.051 0.051 0.082 0.000 -0.000 -0.000 3/22638 950.0 0.050 0.050 0.081 0.000 -0.000 -0.000 3/22638 960.0 0.050 0.050 0.081 0.000 -0.000 -0.000 3/22638 970.0 0.049 0.049 0.080 0.000 -0.000 -0.000 3/22638 980.0 0.049 0.049 0.079 0.000 -0.000 -0.000 3/22638 990.0 0.048 0.048 0.078 0.000 -0.000 -0.000 3/22638 1000.0 0.048 0.048 0.077 0.000 -0.000 -0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:05:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|