----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 12:14:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_221 (154) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.977247500126861 0.000000000000000 0.000000000000000 b -2.988623750063431 5.176448179816891 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): *1 Cu 0.42960163434821 0.34517342675222 0.24504767926776 63.546 2 Cu 0.34517342675222 0.42960163434821 0.75495232073224 63.546 3 Cu 0.57039836565179 0.91557179240401 0.42161898739891 63.546 4 Cu 0.91557179240401 0.57039836565179 0.57838101260109 63.546 5 Cu 0.65482657324778 0.08442820759599 0.91171434593443 63.546 6 Cu 0.08442820759599 0.65482657324778 0.08828565406557 63.546 *7 Si 0.71694214988564 0.00000000000000 0.16666666666667 28.085 8 Si 0.00000000000000 0.71694214988564 0.83333333333333 28.085 9 Si 0.28305785011436 0.28305785011436 0.50000000000000 28.085 *10 Pb 0.53412728996456 0.00000000000000 0.66666666666667 207.200 11 Pb 0.00000000000000 0.53412728996456 0.33333333333333 207.200 12 Pb 0.46587271003544 0.46587271003544 0.00000000000000 207.200 *13 S 0.48566799879659 0.97718282079831 0.05472705658512 32.065 *14 S 0.32922201173136 0.09808941727685 0.83499873165862 32.065 15 S 0.02281717920169 0.50848517799828 0.72139372325178 32.065 16 S 0.50848517799828 0.02281717920169 0.27860627674822 32.065 17 S 0.09808941727685 0.32922201173136 0.16500126834138 32.065 18 S 0.76886740554550 0.67077798826864 0.16833206499195 32.065 19 S 0.67077798826864 0.76886740554550 0.83166793500805 32.065 20 S 0.90191058272315 0.23113259445450 0.50166539832529 32.065 21 S 0.49151482200172 0.51433200120342 0.38806038991845 32.065 22 S 0.23113259445450 0.90191058272315 0.49833460167471 32.065 23 S 0.97718282079831 0.48566799879659 0.94527294341488 32.065 24 S 0.51433200120342 0.49151482200172 0.61193961008155 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.977247500126861 0.000000000000000 0.000000000000000 b -2.988623750063431 5.176448179816891 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): *1 Cu 0.42960163434821 0.34517342675222 0.24504767926776 63.546 > 1 2 Cu 0.34517342675222 0.42960163434821 0.75495232073224 63.546 > 2 3 Cu 0.57039836565179 0.91557179240401 0.42161898739891 63.546 > 3 4 Cu 0.91557179240401 0.57039836565179 0.57838101260109 63.546 > 4 5 Cu 0.65482657324778 0.08442820759599 0.91171434593443 63.546 > 5 6 Cu 0.08442820759599 0.65482657324778 0.08828565406557 63.546 > 6 *7 Si 0.71694214988564 0.00000000000000 0.16666666666667 28.085 > 7 8 Si 0.00000000000000 0.71694214988564 0.83333333333333 28.085 > 8 9 Si 0.28305785011436 0.28305785011436 0.50000000000000 28.085 > 9 *10 Pb 0.53412728996456 0.00000000000000 0.66666666666667 207.200 > 10 11 Pb 0.00000000000000 0.53412728996456 0.33333333333333 207.200 > 11 12 Pb 0.46587271003544 0.46587271003544 0.00000000000000 207.200 > 12 *13 S 0.48566799879659 0.97718282079831 0.05472705658512 32.065 > 13 *14 S 0.32922201173136 0.09808941727685 0.83499873165862 32.065 > 14 15 S 0.02281717920169 0.50848517799828 0.72139372325178 32.065 > 15 16 S 0.50848517799828 0.02281717920169 0.27860627674822 32.065 > 16 17 S 0.09808941727685 0.32922201173136 0.16500126834138 32.065 > 17 18 S 0.76886740554550 0.67077798826864 0.16833206499195 32.065 > 18 19 S 0.67077798826864 0.76886740554550 0.83166793500805 32.065 > 19 20 S 0.90191058272315 0.23113259445450 0.50166539832529 32.065 > 20 21 S 0.49151482200172 0.51433200120342 0.38806038991845 32.065 > 21 22 S 0.23113259445450 0.90191058272315 0.49833460167471 32.065 > 22 23 S 0.97718282079831 0.48566799879659 0.94527294341488 32.065 > 23 24 S 0.51433200120342 0.49151482200172 0.61193961008155 32.065 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.954495000253722 0.000000000000000 0.000000000000000 b -5.977247500126862 10.352896359633782 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): *1 Cu 0.21480081717410 0.17258671337611 0.24504767926776 63.546 > 1 2 Cu 0.71480081717410 0.17258671337611 0.24504767926776 63.546 > 1 3 Cu 0.21480081717410 0.67258671337611 0.24504767926776 63.546 > 1 4 Cu 0.71480081717410 0.67258671337611 0.24504767926776 63.546 > 1 5 Cu 0.17258671337611 0.21480081717410 0.75495232073224 63.546 > 2 6 Cu 0.67258671337611 0.21480081717410 0.75495232073224 63.546 > 2 7 Cu 0.17258671337611 0.71480081717410 0.75495232073224 63.546 > 2 8 Cu 0.67258671337611 0.71480081717410 0.75495232073224 63.546 > 2 9 Cu 0.28519918282590 0.45778589620200 0.42161898739891 63.546 > 3 10 Cu 0.78519918282590 0.45778589620200 0.42161898739891 63.546 > 3 11 Cu 0.28519918282590 0.95778589620200 0.42161898739891 63.546 > 3 12 Cu 0.78519918282590 0.95778589620200 0.42161898739891 63.546 > 3 13 Cu 0.45778589620200 0.28519918282590 0.57838101260109 63.546 > 4 14 Cu 0.95778589620200 0.28519918282590 0.57838101260109 63.546 > 4 15 Cu 0.45778589620200 0.78519918282590 0.57838101260109 63.546 > 4 16 Cu 0.95778589620200 0.78519918282590 0.57838101260109 63.546 > 4 17 Cu 0.32741328662389 0.04221410379800 0.91171434593443 63.546 > 5 18 Cu 0.82741328662389 0.04221410379800 0.91171434593443 63.546 > 5 19 Cu 0.32741328662389 0.54221410379800 0.91171434593443 63.546 > 5 20 Cu 0.82741328662389 0.54221410379800 0.91171434593443 63.546 > 5 21 Cu 0.04221410379800 0.32741328662389 0.08828565406557 63.546 > 6 22 Cu 0.54221410379800 0.32741328662389 0.08828565406557 63.546 > 6 23 Cu 0.04221410379800 0.82741328662389 0.08828565406557 63.546 > 6 24 Cu 0.54221410379800 0.82741328662389 0.08828565406557 63.546 > 6 *25 Si 0.35847107494282 0.00000000000000 0.16666666666667 28.085 > 7 26 Si 0.85847107494282 0.00000000000000 0.16666666666667 28.085 > 7 27 Si 0.35847107494282 0.50000000000000 0.16666666666667 28.085 > 7 28 Si 0.85847107494282 0.50000000000000 0.16666666666667 28.085 > 7 29 Si 0.00000000000000 0.35847107494282 0.83333333333333 28.085 > 8 30 Si 0.50000000000000 0.35847107494282 0.83333333333333 28.085 > 8 31 Si 0.00000000000000 0.85847107494282 0.83333333333333 28.085 > 8 32 Si 0.50000000000000 0.85847107494282 0.83333333333333 28.085 > 8 33 Si 0.14152892505718 0.14152892505718 0.50000000000000 28.085 > 9 34 Si 0.64152892505718 0.14152892505718 0.50000000000000 28.085 > 9 35 Si 0.14152892505718 0.64152892505718 0.50000000000000 28.085 > 9 36 Si 0.64152892505718 0.64152892505718 0.50000000000000 28.085 > 9 *37 Pb 0.26706364498228 0.00000000000000 0.66666666666667 207.200 > 10 38 Pb 0.76706364498228 0.00000000000000 0.66666666666667 207.200 > 10 39 Pb 0.26706364498228 0.50000000000000 0.66666666666667 207.200 > 10 40 Pb 0.76706364498228 0.50000000000000 0.66666666666667 207.200 > 10 41 Pb 0.00000000000000 0.26706364498228 0.33333333333333 207.200 > 11 42 Pb 0.50000000000000 0.26706364498228 0.33333333333333 207.200 > 11 43 Pb 0.00000000000000 0.76706364498228 0.33333333333333 207.200 > 11 44 Pb 0.50000000000000 0.76706364498228 0.33333333333333 207.200 > 11 45 Pb 0.23293635501772 0.23293635501772 0.00000000000000 207.200 > 12 46 Pb 0.73293635501772 0.23293635501772 0.00000000000000 207.200 > 12 47 Pb 0.23293635501772 0.73293635501772 0.00000000000000 207.200 > 12 48 Pb 0.73293635501772 0.73293635501772 0.00000000000000 207.200 > 12 *49 S 0.24283399939829 0.48859141039915 0.05472705658512 32.065 > 13 50 S 0.74283399939829 0.48859141039915 0.05472705658512 32.065 > 13 51 S 0.24283399939829 0.98859141039915 0.05472705658512 32.065 > 13 52 S 0.74283399939829 0.98859141039915 0.05472705658512 32.065 > 13 *53 S 0.16461100586568 0.04904470863843 0.83499873165862 32.065 > 14 54 S 0.66461100586568 0.04904470863843 0.83499873165862 32.065 > 14 55 S 0.16461100586568 0.54904470863843 0.83499873165862 32.065 > 14 56 S 0.66461100586568 0.54904470863843 0.83499873165862 32.065 > 14 57 S 0.01140858960085 0.25424258899914 0.72139372325178 32.065 > 15 58 S 0.51140858960085 0.25424258899914 0.72139372325178 32.065 > 15 59 S 0.01140858960085 0.75424258899914 0.72139372325178 32.065 > 15 60 S 0.51140858960085 0.75424258899914 0.72139372325178 32.065 > 15 61 S 0.25424258899914 0.01140858960085 0.27860627674822 32.065 > 16 62 S 0.75424258899914 0.01140858960085 0.27860627674822 32.065 > 16 63 S 0.25424258899914 0.51140858960085 0.27860627674822 32.065 > 16 64 S 0.75424258899914 0.51140858960085 0.27860627674822 32.065 > 16 65 S 0.04904470863843 0.16461100586568 0.16500126834138 32.065 > 17 66 S 0.54904470863843 0.16461100586568 0.16500126834138 32.065 > 17 67 S 0.04904470863843 0.66461100586568 0.16500126834138 32.065 > 17 68 S 0.54904470863843 0.66461100586568 0.16500126834138 32.065 > 17 69 S 0.38443370277275 0.33538899413432 0.16833206499195 32.065 > 18 70 S 0.88443370277275 0.33538899413432 0.16833206499195 32.065 > 18 71 S 0.38443370277275 0.83538899413432 0.16833206499195 32.065 > 18 72 S 0.88443370277275 0.83538899413432 0.16833206499195 32.065 > 18 73 S 0.33538899413432 0.38443370277275 0.83166793500805 32.065 > 19 74 S 0.83538899413432 0.38443370277275 0.83166793500805 32.065 > 19 75 S 0.33538899413432 0.88443370277275 0.83166793500805 32.065 > 19 76 S 0.83538899413432 0.88443370277275 0.83166793500805 32.065 > 19 77 S 0.45095529136157 0.11556629722725 0.50166539832529 32.065 > 20 78 S 0.95095529136157 0.11556629722725 0.50166539832529 32.065 > 20 79 S 0.45095529136157 0.61556629722725 0.50166539832529 32.065 > 20 80 S 0.95095529136157 0.61556629722725 0.50166539832529 32.065 > 20 81 S 0.24575741100086 0.25716600060171 0.38806038991845 32.065 > 21 82 S 0.74575741100086 0.25716600060171 0.38806038991845 32.065 > 21 83 S 0.24575741100086 0.75716600060171 0.38806038991845 32.065 > 21 84 S 0.74575741100086 0.75716600060171 0.38806038991845 32.065 > 21 85 S 0.11556629722725 0.45095529136157 0.49833460167471 32.065 > 22 86 S 0.61556629722725 0.45095529136157 0.49833460167471 32.065 > 22 87 S 0.11556629722725 0.95095529136157 0.49833460167471 32.065 > 22 88 S 0.61556629722725 0.95095529136157 0.49833460167471 32.065 > 22 89 S 0.48859141039915 0.24283399939829 0.94527294341488 32.065 > 23 90 S 0.98859141039915 0.24283399939829 0.94527294341488 32.065 > 23 91 S 0.48859141039915 0.74283399939829 0.94527294341488 32.065 > 23 92 S 0.98859141039915 0.74283399939829 0.94527294341488 32.065 > 23 93 S 0.25716600060171 0.24575741100086 0.61193961008155 32.065 > 24 94 S 0.75716600060171 0.24575741100086 0.61193961008155 32.065 > 24 95 S 0.25716600060171 0.74575741100086 0.61193961008155 32.065 > 24 96 S 0.75716600060171 0.74575741100086 0.61193961008155 32.065 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4374339 0.0000000 0.0000000 0.0000000 9.4374339 0.0000000 0.0000000 0.0000000 9.7428257 -------------------------- Born effective charges -------------------------- 1 Cu 0.4240530 0.0458999 -0.0447524 -0.0785817 0.4716154 -0.0109468 0.0768666 -0.0143480 0.6726650 2 Cu 0.4738765 -0.0498161 -0.0128960 0.0746655 0.4217920 0.0442301 0.0508590 -0.0593945 0.6726650 3 Cu 0.4455732 -0.0910064 -0.0318564 0.0334752 0.4500953 -0.0332833 0.0260076 0.0737424 0.6726650 4 Cu 0.4738765 0.0498161 0.0128960 -0.0746655 0.4217920 0.0442301 -0.0508590 -0.0593945 0.6726650 5 Cu 0.4455732 0.0910064 0.0318564 -0.0334752 0.4500953 -0.0332833 -0.0260076 0.0737424 0.6726650 6 Cu 0.4240530 -0.0458999 0.0447524 0.0785817 0.4716154 -0.0109468 -0.0768666 -0.0143480 0.6726650 7 Si 2.7273859 0.0000000 0.0000000 0.0000000 3.2826852 0.5987228 0.0000000 0.6150027 2.6279970 8 Si 3.1438604 0.2404517 -0.5185091 0.2404517 2.8662107 -0.2993614 -0.5326080 -0.3075014 2.6279970 9 Si 3.1438604 -0.2404517 0.5185091 -0.2404517 2.8662107 -0.2993614 0.5326080 -0.3075014 2.6279970 10 Pb 3.0781313 0.0000000 -0.0000000 0.0000000 5.1458286 -0.4038464 0.0000000 -0.3355680 4.7170720 11 Pb 4.6289043 0.8953392 0.3497412 0.8953392 3.5950557 0.2019232 0.2906104 0.1677840 4.7170720 12 Pb 4.6289043 -0.8953392 -0.3497412 -0.8953392 3.5950557 0.2019232 -0.2906104 0.1677840 4.7170720 13 S -1.8915223 0.6144731 -0.5498754 0.7202691 -2.2614180 -0.0125316 -0.8285956 -0.1084205 -2.2414504 14 S -1.5027863 -0.6022637 0.3663578 -0.2815986 -2.3569574 -0.4676935 0.5036165 -0.3796323 -2.1037491 15 S -1.5909838 -0.5467531 0.2857903 -0.4409571 -2.5619566 -0.4699403 0.5081927 -0.6633746 -2.2414504 16 S -1.8915223 -0.6144731 0.5498754 -0.7202691 -2.2614180 -0.0125316 0.8285956 -0.1084205 -2.2414504 17 S -1.7606910 -0.4305000 0.5882134 -0.7511651 -2.0990527 -0.0834284 0.5805795 -0.2463286 -2.1037491 18 S -1.7606910 0.4305000 -0.5882134 0.7511651 -2.0990527 -0.0834284 -0.5805795 -0.2463286 -2.1037491 19 S -2.5261382 0.3092339 -0.2218556 -0.0114312 -1.3336054 0.5511219 -0.0769629 0.6259609 -2.1037491 20 S -2.5261382 -0.3092339 0.2218556 0.0114312 -1.3336054 0.5511219 0.0769629 0.6259609 -2.1037491 21 S -2.7469044 -0.2264140 0.2640850 -0.1206180 -1.4060359 0.4824718 0.3204029 0.7717951 -2.2414504 22 S -1.5027863 0.6022637 -0.3663578 0.2815986 -2.3569574 -0.4676935 -0.5036165 -0.3796323 -2.1037491 23 S -2.7469044 0.2264140 -0.2640850 0.1206180 -1.4060359 0.4824718 -0.3204029 0.7717951 -2.2414504 24 S -1.5909838 0.5467531 -0.2857903 0.4409571 -2.5619566 -0.4699403 -0.5081927 -0.6633746 -2.2414504 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1790 Number of blocks in projector: 816 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 808 / 808 (1) 296 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 768 / 768 (1) 256 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1790, 1753), data: False |-- (214, 209), data: True |-- (768, 752), data: False |-- (768, 12), data: (768, 28) @ (28, 12) |-- (268, 256), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (808, 792), data: False |-- (808, 12), data: (808, 28) @ (28, 12) |-- (308, 296), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 100 / 480 - Time: 0.584 Solver_block: 200 / 480 - Time: 0.546 Solver_block: 300 / 480 - Time: 0.547 Solver_block: 400 / 480 - Time: 0.547 Solver_block: 480 / 480 - Time: 0.499 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.772 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1790 Number of blocks in projector: 816 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: 808 Use submatrix version of eigh solver. (1) Block: 500 / 808 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 808 / 808 (1) 296 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 768 Use submatrix version of eigh solver. (1) Block: 500 / 768 (2) Block: 250 / 500 (2) 234 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 32 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 484 eigenvectors found. (1) Block: 768 / 768 (1) 256 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1790, 1753), data: False |-- (214, 209), data: True |-- (768, 752), data: False |-- (768, 12), data: (768, 28) @ (28, 12) |-- (268, 256), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True |-- (808, 792), data: False |-- (808, 12), data: (808, 28) @ (28, 12) |-- (308, 296), data: True |-- (500, 484), data: False |-- (500, 16), data: (500, 32) @ (32, 16) |-- (250, 234), data: True |-- (250, 234), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 12:15:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:15:12]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_221 (154) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.977247500126861 0.000000000000000 0.000000000000000 b -2.988623750063431 5.176448179816891 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): 1 Cu 0.42960163434821 0.34517342675222 0.24504767926776 63.546 2 Cu 0.34517342675222 0.42960163434821 0.75495232073224 63.546 3 Cu 0.57039836565179 0.91557179240401 0.42161898739891 63.546 4 Cu 0.91557179240401 0.57039836565179 0.57838101260109 63.546 5 Cu 0.65482657324778 0.08442820759599 0.91171434593443 63.546 6 Cu 0.08442820759599 0.65482657324778 0.08828565406557 63.546 7 Si 0.71694214988564 0.00000000000000 0.16666666666667 28.085 8 Si 0.00000000000000 0.71694214988564 0.83333333333333 28.085 9 Si 0.28305785011436 0.28305785011436 0.50000000000000 28.085 10 Pb 0.53412728996456 0.00000000000000 0.66666666666667 207.200 11 Pb 0.00000000000000 0.53412728996456 0.33333333333333 207.200 12 Pb 0.46587271003544 0.46587271003544 0.00000000000000 207.200 13 S 0.48566799879659 0.97718282079831 0.05472705658512 32.065 14 S 0.32922201173136 0.09808941727685 0.83499873165862 32.065 15 S 0.02281717920169 0.50848517799828 0.72139372325178 32.065 16 S 0.50848517799828 0.02281717920169 0.27860627674822 32.065 17 S 0.09808941727685 0.32922201173136 0.16500126834138 32.065 18 S 0.76886740554550 0.67077798826864 0.16833206499195 32.065 19 S 0.67077798826864 0.76886740554550 0.83166793500805 32.065 20 S 0.90191058272315 0.23113259445450 0.50166539832529 32.065 21 S 0.49151482200172 0.51433200120342 0.38806038991845 32.065 22 S 0.23113259445450 0.90191058272315 0.49833460167471 32.065 23 S 0.97718282079831 0.48566799879659 0.94527294341488 32.065 24 S 0.51433200120342 0.49151482200172 0.61193961008155 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.954495000253722 0.000000000000000 0.000000000000000 b -5.977247500126862 10.352896359633782 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): 1 Cu 0.21480081717410 0.17258671337611 0.24504767926776 63.546 > 1 2 Cu 0.71480081717410 0.17258671337611 0.24504767926776 63.546 > 1 3 Cu 0.21480081717410 0.67258671337611 0.24504767926776 63.546 > 1 4 Cu 0.71480081717410 0.67258671337611 0.24504767926776 63.546 > 1 5 Cu 0.17258671337611 0.21480081717410 0.75495232073224 63.546 > 5 6 Cu 0.67258671337611 0.21480081717410 0.75495232073224 63.546 > 5 7 Cu 0.17258671337611 0.71480081717410 0.75495232073224 63.546 > 5 8 Cu 0.67258671337611 0.71480081717410 0.75495232073224 63.546 > 5 9 Cu 0.28519918282590 0.45778589620200 0.42161898739891 63.546 > 9 10 Cu 0.78519918282590 0.45778589620200 0.42161898739891 63.546 > 9 11 Cu 0.28519918282590 0.95778589620200 0.42161898739891 63.546 > 9 12 Cu 0.78519918282590 0.95778589620200 0.42161898739891 63.546 > 9 13 Cu 0.45778589620200 0.28519918282590 0.57838101260109 63.546 > 13 14 Cu 0.95778589620200 0.28519918282590 0.57838101260109 63.546 > 13 15 Cu 0.45778589620200 0.78519918282590 0.57838101260109 63.546 > 13 16 Cu 0.95778589620200 0.78519918282590 0.57838101260109 63.546 > 13 17 Cu 0.32741328662389 0.04221410379800 0.91171434593443 63.546 > 17 18 Cu 0.82741328662389 0.04221410379800 0.91171434593443 63.546 > 17 19 Cu 0.32741328662389 0.54221410379800 0.91171434593443 63.546 > 17 20 Cu 0.82741328662389 0.54221410379800 0.91171434593443 63.546 > 17 21 Cu 0.04221410379800 0.32741328662389 0.08828565406557 63.546 > 21 22 Cu 0.54221410379800 0.32741328662389 0.08828565406557 63.546 > 21 23 Cu 0.04221410379800 0.82741328662389 0.08828565406557 63.546 > 21 24 Cu 0.54221410379800 0.82741328662389 0.08828565406557 63.546 > 21 25 Si 0.35847107494282 0.00000000000000 0.16666666666667 28.085 > 25 26 Si 0.85847107494282 0.00000000000000 0.16666666666667 28.085 > 25 27 Si 0.35847107494282 0.50000000000000 0.16666666666667 28.085 > 25 28 Si 0.85847107494282 0.50000000000000 0.16666666666667 28.085 > 25 29 Si 0.00000000000000 0.35847107494282 0.83333333333333 28.085 > 29 30 Si 0.50000000000000 0.35847107494282 0.83333333333333 28.085 > 29 31 Si 0.00000000000000 0.85847107494282 0.83333333333333 28.085 > 29 32 Si 0.50000000000000 0.85847107494282 0.83333333333333 28.085 > 29 33 Si 0.14152892505718 0.14152892505718 0.50000000000000 28.085 > 33 34 Si 0.64152892505718 0.14152892505718 0.50000000000000 28.085 > 33 35 Si 0.14152892505718 0.64152892505718 0.50000000000000 28.085 > 33 36 Si 0.64152892505718 0.64152892505718 0.50000000000000 28.085 > 33 37 Pb 0.26706364498228 0.00000000000000 0.66666666666667 207.200 > 37 38 Pb 0.76706364498228 0.00000000000000 0.66666666666667 207.200 > 37 39 Pb 0.26706364498228 0.50000000000000 0.66666666666667 207.200 > 37 40 Pb 0.76706364498228 0.50000000000000 0.66666666666667 207.200 > 37 41 Pb 0.00000000000000 0.26706364498228 0.33333333333333 207.200 > 41 42 Pb 0.50000000000000 0.26706364498228 0.33333333333333 207.200 > 41 43 Pb 0.00000000000000 0.76706364498228 0.33333333333333 207.200 > 41 44 Pb 0.50000000000000 0.76706364498228 0.33333333333333 207.200 > 41 45 Pb 0.23293635501772 0.23293635501772 0.00000000000000 207.200 > 45 46 Pb 0.73293635501772 0.23293635501772 0.00000000000000 207.200 > 45 47 Pb 0.23293635501772 0.73293635501772 0.00000000000000 207.200 > 45 48 Pb 0.73293635501772 0.73293635501772 0.00000000000000 207.200 > 45 49 S 0.24283399939829 0.48859141039915 0.05472705658512 32.065 > 49 50 S 0.74283399939829 0.48859141039915 0.05472705658512 32.065 > 49 51 S 0.24283399939829 0.98859141039915 0.05472705658512 32.065 > 49 52 S 0.74283399939829 0.98859141039915 0.05472705658512 32.065 > 49 53 S 0.16461100586568 0.04904470863843 0.83499873165862 32.065 > 53 54 S 0.66461100586568 0.04904470863843 0.83499873165862 32.065 > 53 55 S 0.16461100586568 0.54904470863843 0.83499873165862 32.065 > 53 56 S 0.66461100586568 0.54904470863843 0.83499873165862 32.065 > 53 57 S 0.01140858960085 0.25424258899914 0.72139372325178 32.065 > 57 58 S 0.51140858960085 0.25424258899914 0.72139372325178 32.065 > 57 59 S 0.01140858960085 0.75424258899914 0.72139372325178 32.065 > 57 60 S 0.51140858960085 0.75424258899914 0.72139372325178 32.065 > 57 61 S 0.25424258899914 0.01140858960085 0.27860627674822 32.065 > 61 62 S 0.75424258899914 0.01140858960085 0.27860627674822 32.065 > 61 63 S 0.25424258899914 0.51140858960085 0.27860627674822 32.065 > 61 64 S 0.75424258899914 0.51140858960085 0.27860627674822 32.065 > 61 65 S 0.04904470863843 0.16461100586568 0.16500126834138 32.065 > 65 66 S 0.54904470863843 0.16461100586568 0.16500126834138 32.065 > 65 67 S 0.04904470863843 0.66461100586568 0.16500126834138 32.065 > 65 68 S 0.54904470863843 0.66461100586568 0.16500126834138 32.065 > 65 69 S 0.38443370277275 0.33538899413432 0.16833206499195 32.065 > 69 70 S 0.88443370277275 0.33538899413432 0.16833206499195 32.065 > 69 71 S 0.38443370277275 0.83538899413432 0.16833206499195 32.065 > 69 72 S 0.88443370277275 0.83538899413432 0.16833206499195 32.065 > 69 73 S 0.33538899413432 0.38443370277275 0.83166793500805 32.065 > 73 74 S 0.83538899413432 0.38443370277275 0.83166793500805 32.065 > 73 75 S 0.33538899413432 0.88443370277275 0.83166793500805 32.065 > 73 76 S 0.83538899413432 0.88443370277275 0.83166793500805 32.065 > 73 77 S 0.45095529136157 0.11556629722725 0.50166539832529 32.065 > 77 78 S 0.95095529136157 0.11556629722725 0.50166539832529 32.065 > 77 79 S 0.45095529136157 0.61556629722725 0.50166539832529 32.065 > 77 80 S 0.95095529136157 0.61556629722725 0.50166539832529 32.065 > 77 81 S 0.24575741100086 0.25716600060171 0.38806038991845 32.065 > 81 82 S 0.74575741100086 0.25716600060171 0.38806038991845 32.065 > 81 83 S 0.24575741100086 0.75716600060171 0.38806038991845 32.065 > 81 84 S 0.74575741100086 0.75716600060171 0.38806038991845 32.065 > 81 85 S 0.11556629722725 0.45095529136157 0.49833460167471 32.065 > 85 86 S 0.61556629722725 0.45095529136157 0.49833460167471 32.065 > 85 87 S 0.11556629722725 0.95095529136157 0.49833460167471 32.065 > 85 88 S 0.61556629722725 0.95095529136157 0.49833460167471 32.065 > 85 89 S 0.48859141039915 0.24283399939829 0.94527294341488 32.065 > 89 90 S 0.98859141039915 0.24283399939829 0.94527294341488 32.065 > 89 91 S 0.48859141039915 0.74283399939829 0.94527294341488 32.065 > 89 92 S 0.98859141039915 0.74283399939829 0.94527294341488 32.065 > 89 93 S 0.25716600060171 0.24575741100086 0.61193961008155 32.065 > 93 94 S 0.75716600060171 0.24575741100086 0.61193961008155 32.065 > 93 95 S 0.25716600060171 0.74575741100086 0.61193961008155 32.065 > 93 96 S 0.75716600060171 0.74575741100086 0.61193961008155 32.065 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.4374339 0.0000000 0.0000000 0.0000000 9.4374339 0.0000000 0.0000000 0.0000000 9.7428257 -------------------------- Born effective charges -------------------------- 1 Cu 0.4240530 0.0458999 -0.0447524 -0.0785817 0.4716154 -0.0109468 0.0768666 -0.0143480 0.6726650 2 Cu 0.4738765 -0.0498161 -0.0128960 0.0746655 0.4217920 0.0442301 0.0508590 -0.0593945 0.6726650 3 Cu 0.4455732 -0.0910064 -0.0318564 0.0334752 0.4500953 -0.0332833 0.0260076 0.0737424 0.6726650 4 Cu 0.4738765 0.0498161 0.0128960 -0.0746655 0.4217920 0.0442301 -0.0508590 -0.0593945 0.6726650 5 Cu 0.4455732 0.0910064 0.0318564 -0.0334752 0.4500953 -0.0332833 -0.0260076 0.0737424 0.6726650 6 Cu 0.4240530 -0.0458999 0.0447524 0.0785817 0.4716154 -0.0109468 -0.0768666 -0.0143480 0.6726650 7 Si 2.7273859 0.0000000 0.0000000 0.0000000 3.2826852 0.5987228 0.0000000 0.6150027 2.6279970 8 Si 3.1438604 0.2404517 -0.5185091 0.2404517 2.8662107 -0.2993614 -0.5326080 -0.3075014 2.6279970 9 Si 3.1438604 -0.2404517 0.5185091 -0.2404517 2.8662107 -0.2993614 0.5326080 -0.3075014 2.6279970 10 Pb 3.0781313 0.0000000 -0.0000000 0.0000000 5.1458286 -0.4038464 0.0000000 -0.3355680 4.7170720 11 Pb 4.6289043 0.8953392 0.3497412 0.8953392 3.5950557 0.2019232 0.2906104 0.1677840 4.7170720 12 Pb 4.6289043 -0.8953392 -0.3497412 -0.8953392 3.5950557 0.2019232 -0.2906104 0.1677840 4.7170720 13 S -1.8915223 0.6144731 -0.5498754 0.7202691 -2.2614180 -0.0125316 -0.8285956 -0.1084205 -2.2414504 14 S -1.5027863 -0.6022637 0.3663578 -0.2815986 -2.3569574 -0.4676935 0.5036165 -0.3796323 -2.1037491 15 S -1.5909838 -0.5467531 0.2857903 -0.4409571 -2.5619566 -0.4699403 0.5081927 -0.6633746 -2.2414504 16 S -1.8915223 -0.6144731 0.5498754 -0.7202691 -2.2614180 -0.0125316 0.8285956 -0.1084205 -2.2414504 17 S -1.7606910 -0.4305000 0.5882134 -0.7511651 -2.0990527 -0.0834284 0.5805795 -0.2463286 -2.1037491 18 S -1.7606910 0.4305000 -0.5882134 0.7511651 -2.0990527 -0.0834284 -0.5805795 -0.2463286 -2.1037491 19 S -2.5261382 0.3092339 -0.2218556 -0.0114312 -1.3336054 0.5511219 -0.0769629 0.6259609 -2.1037491 20 S -2.5261382 -0.3092339 0.2218556 0.0114312 -1.3336054 0.5511219 0.0769629 0.6259609 -2.1037491 21 S -2.7469044 -0.2264140 0.2640850 -0.1206180 -1.4060359 0.4824718 0.3204029 0.7717951 -2.2414504 22 S -1.5027863 0.6022637 -0.3663578 0.2815986 -2.3569574 -0.4676935 -0.5036165 -0.3796323 -2.1037491 23 S -2.7469044 0.2264140 -0.2640850 0.1206180 -1.4060359 0.4824718 -0.3204029 0.7717951 -2.2414504 24 S -1.5909838 0.5467531 -0.2857903 0.4409571 -2.5619566 -0.4699403 -0.5081927 -0.6633746 -2.2414504 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, 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[ 53, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000008 (xxx) 0.00000008 (xxx) 0.00000008 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000002 (zx) 0.00000002 (zx) 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 12:15:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 12:15:31]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P3_221 (154) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.977247500126861 0.000000000000000 0.000000000000000 b -2.988623750063431 5.176448179816891 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): 1 Cu 0.42960163434821 0.34517342675222 0.24504767926776 63.546 2 Cu 0.34517342675222 0.42960163434821 0.75495232073224 63.546 3 Cu 0.57039836565179 0.91557179240401 0.42161898739891 63.546 4 Cu 0.91557179240401 0.57039836565179 0.57838101260109 63.546 5 Cu 0.65482657324778 0.08442820759599 0.91171434593443 63.546 6 Cu 0.08442820759599 0.65482657324778 0.08828565406557 63.546 7 Si 0.71694214988564 0.00000000000000 0.16666666666667 28.085 8 Si 0.00000000000000 0.71694214988564 0.83333333333333 28.085 9 Si 0.28305785011436 0.28305785011436 0.50000000000000 28.085 10 Pb 0.53412728996456 0.00000000000000 0.66666666666667 207.200 11 Pb 0.00000000000000 0.53412728996456 0.33333333333333 207.200 12 Pb 0.46587271003544 0.46587271003544 0.00000000000000 207.200 13 S 0.48566799879659 0.97718282079831 0.05472705658512 32.065 14 S 0.32922201173136 0.09808941727685 0.83499873165862 32.065 15 S 0.02281717920169 0.50848517799828 0.72139372325178 32.065 16 S 0.50848517799828 0.02281717920169 0.27860627674822 32.065 17 S 0.09808941727685 0.32922201173136 0.16500126834138 32.065 18 S 0.76886740554550 0.67077798826864 0.16833206499195 32.065 19 S 0.67077798826864 0.76886740554550 0.83166793500805 32.065 20 S 0.90191058272315 0.23113259445450 0.50166539832529 32.065 21 S 0.49151482200172 0.51433200120342 0.38806038991845 32.065 22 S 0.23113259445450 0.90191058272315 0.49833460167471 32.065 23 S 0.97718282079831 0.48566799879659 0.94527294341488 32.065 24 S 0.51433200120342 0.49151482200172 0.61193961008155 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.954495000253722 0.000000000000000 0.000000000000000 b -5.977247500126862 10.352896359633782 0.000000000000000 c 0.000000000000000 0.000000000000000 14.996009420000000 Atomic positions (fractional): 1 Cu 0.21480081717410 0.17258671337611 0.24504767926776 63.546 > 1 2 Cu 0.71480081717410 0.17258671337611 0.24504767926776 63.546 > 1 3 Cu 0.21480081717410 0.67258671337611 0.24504767926776 63.546 > 1 4 Cu 0.71480081717410 0.67258671337611 0.24504767926776 63.546 > 1 5 Cu 0.17258671337611 0.21480081717410 0.75495232073224 63.546 > 5 6 Cu 0.67258671337611 0.21480081717410 0.75495232073224 63.546 > 5 7 Cu 0.17258671337611 0.71480081717410 0.75495232073224 63.546 > 5 8 Cu 0.67258671337611 0.71480081717410 0.75495232073224 63.546 > 5 9 Cu 0.28519918282590 0.45778589620200 0.42161898739891 63.546 > 9 10 Cu 0.78519918282590 0.45778589620200 0.42161898739891 63.546 > 9 11 Cu 0.28519918282590 0.95778589620200 0.42161898739891 63.546 > 9 12 Cu 0.78519918282590 0.95778589620200 0.42161898739891 63.546 > 9 13 Cu 0.45778589620200 0.28519918282590 0.57838101260109 63.546 > 13 14 Cu 0.95778589620200 0.28519918282590 0.57838101260109 63.546 > 13 15 Cu 0.45778589620200 0.78519918282590 0.57838101260109 63.546 > 13 16 Cu 0.95778589620200 0.78519918282590 0.57838101260109 63.546 > 13 17 Cu 0.32741328662389 0.04221410379800 0.91171434593443 63.546 > 17 18 Cu 0.82741328662389 0.04221410379800 0.91171434593443 63.546 > 17 19 Cu 0.32741328662389 0.54221410379800 0.91171434593443 63.546 > 17 20 Cu 0.82741328662389 0.54221410379800 0.91171434593443 63.546 > 17 21 Cu 0.04221410379800 0.32741328662389 0.08828565406557 63.546 > 21 22 Cu 0.54221410379800 0.32741328662389 0.08828565406557 63.546 > 21 23 Cu 0.04221410379800 0.82741328662389 0.08828565406557 63.546 > 21 24 Cu 0.54221410379800 0.82741328662389 0.08828565406557 63.546 > 21 25 Si 0.35847107494282 0.00000000000000 0.16666666666667 28.085 > 25 26 Si 0.85847107494282 0.00000000000000 0.16666666666667 28.085 > 25 27 Si 0.35847107494282 0.50000000000000 0.16666666666667 28.085 > 25 28 Si 0.85847107494282 0.50000000000000 0.16666666666667 28.085 > 25 29 Si 0.00000000000000 0.35847107494282 0.83333333333333 28.085 > 29 30 Si 0.50000000000000 0.35847107494282 0.83333333333333 28.085 > 29 31 Si 0.00000000000000 0.85847107494282 0.83333333333333 28.085 > 29 32 Si 0.50000000000000 0.85847107494282 0.83333333333333 28.085 > 29 33 Si 0.14152892505718 0.14152892505718 0.50000000000000 28.085 > 33 34 Si 0.64152892505718 0.14152892505718 0.50000000000000 28.085 > 33 35 Si 0.14152892505718 0.64152892505718 0.50000000000000 28.085 > 33 36 Si 0.64152892505718 0.64152892505718 0.50000000000000 28.085 > 33 37 Pb 0.26706364498228 0.00000000000000 0.66666666666667 207.200 > 37 38 Pb 0.76706364498228 0.00000000000000 0.66666666666667 207.200 > 37 39 Pb 0.26706364498228 0.50000000000000 0.66666666666667 207.200 > 37 40 Pb 0.76706364498228 0.50000000000000 0.66666666666667 207.200 > 37 41 Pb 0.00000000000000 0.26706364498228 0.33333333333333 207.200 > 41 42 Pb 0.50000000000000 0.26706364498228 0.33333333333333 207.200 > 41 43 Pb 0.00000000000000 0.76706364498228 0.33333333333333 207.200 > 41 44 Pb 0.50000000000000 0.76706364498228 0.33333333333333 207.200 > 41 45 Pb 0.23293635501772 0.23293635501772 0.00000000000000 207.200 > 45 46 Pb 0.73293635501772 0.23293635501772 0.00000000000000 207.200 > 45 47 Pb 0.23293635501772 0.73293635501772 0.00000000000000 207.200 > 45 48 Pb 0.73293635501772 0.73293635501772 0.00000000000000 207.200 > 45 49 S 0.24283399939829 0.48859141039915 0.05472705658512 32.065 > 49 50 S 0.74283399939829 0.48859141039915 0.05472705658512 32.065 > 49 51 S 0.24283399939829 0.98859141039915 0.05472705658512 32.065 > 49 52 S 0.74283399939829 0.98859141039915 0.05472705658512 32.065 > 49 53 S 0.16461100586568 0.04904470863843 0.83499873165862 32.065 > 53 54 S 0.66461100586568 0.04904470863843 0.83499873165862 32.065 > 53 55 S 0.16461100586568 0.54904470863843 0.83499873165862 32.065 > 53 56 S 0.66461100586568 0.54904470863843 0.83499873165862 32.065 > 53 57 S 0.01140858960085 0.25424258899914 0.72139372325178 32.065 > 57 58 S 0.51140858960085 0.25424258899914 0.72139372325178 32.065 > 57 59 S 0.01140858960085 0.75424258899914 0.72139372325178 32.065 > 57 60 S 0.51140858960085 0.75424258899914 0.72139372325178 32.065 > 57 61 S 0.25424258899914 0.01140858960085 0.27860627674822 32.065 > 61 62 S 0.75424258899914 0.01140858960085 0.27860627674822 32.065 > 61 63 S 0.25424258899914 0.51140858960085 0.27860627674822 32.065 > 61 64 S 0.75424258899914 0.51140858960085 0.27860627674822 32.065 > 61 65 S 0.04904470863843 0.16461100586568 0.16500126834138 32.065 > 65 66 S 0.54904470863843 0.16461100586568 0.16500126834138 32.065 > 65 67 S 0.04904470863843 0.66461100586568 0.16500126834138 32.065 > 65 68 S 0.54904470863843 0.66461100586568 0.16500126834138 32.065 > 65 69 S 0.38443370277275 0.33538899413432 0.16833206499195 32.065 > 69 70 S 0.88443370277275 0.33538899413432 0.16833206499195 32.065 > 69 71 S 0.38443370277275 0.83538899413432 0.16833206499195 32.065 > 69 72 S 0.88443370277275 0.83538899413432 0.16833206499195 32.065 > 69 73 S 0.33538899413432 0.38443370277275 0.83166793500805 32.065 > 73 74 S 0.83538899413432 0.38443370277275 0.83166793500805 32.065 > 73 75 S 0.33538899413432 0.88443370277275 0.83166793500805 32.065 > 73 76 S 0.83538899413432 0.88443370277275 0.83166793500805 32.065 > 73 77 S 0.45095529136157 0.11556629722725 0.50166539832529 32.065 > 77 78 S 0.95095529136157 0.11556629722725 0.50166539832529 32.065 > 77 79 S 0.45095529136157 0.61556629722725 0.50166539832529 32.065 > 77 80 S 0.95095529136157 0.61556629722725 0.50166539832529 32.065 > 77 81 S 0.24575741100086 0.25716600060171 0.38806038991845 32.065 > 81 82 S 0.74575741100086 0.25716600060171 0.38806038991845 32.065 > 81 83 S 0.24575741100086 0.75716600060171 0.38806038991845 32.065 > 81 84 S 0.74575741100086 0.75716600060171 0.38806038991845 32.065 > 81 85 S 0.11556629722725 0.45095529136157 0.49833460167471 32.065 > 85 86 S 0.61556629722725 0.45095529136157 0.49833460167471 32.065 > 85 87 S 0.11556629722725 0.95095529136157 0.49833460167471 32.065 > 85 88 S 0.61556629722725 0.95095529136157 0.49833460167471 32.065 > 85 89 S 0.48859141039915 0.24283399939829 0.94527294341488 32.065 > 89 90 S 0.98859141039915 0.24283399939829 0.94527294341488 32.065 > 89 91 S 0.48859141039915 0.74283399939829 0.94527294341488 32.065 > 89 92 S 0.98859141039915 0.74283399939829 0.94527294341488 32.065 > 89 93 S 0.25716600060171 0.24575741100086 0.61193961008155 32.065 > 93 94 S 0.75716600060171 0.24575741100086 0.61193961008155 32.065 > 93 95 S 0.25716600060171 0.74575741100086 0.61193961008155 32.065 > 93 96 S 0.75716600060171 0.74575741100086 0.61193961008155 32.065 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.4374339 0.0000000 0.0000000 0.0000000 9.4374339 0.0000000 0.0000000 0.0000000 9.7428257 -------------------------- Born effective charges -------------------------- 1 Cu 0.4240530 0.0458999 -0.0447524 -0.0785817 0.4716154 -0.0109468 0.0768666 -0.0143480 0.6726650 2 Cu 0.4738765 -0.0498161 -0.0128960 0.0746655 0.4217920 0.0442301 0.0508590 -0.0593945 0.6726650 3 Cu 0.4455732 -0.0910064 -0.0318564 0.0334752 0.4500953 -0.0332833 0.0260076 0.0737424 0.6726650 4 Cu 0.4738765 0.0498161 0.0128960 -0.0746655 0.4217920 0.0442301 -0.0508590 -0.0593945 0.6726650 5 Cu 0.4455732 0.0910064 0.0318564 -0.0334752 0.4500953 -0.0332833 -0.0260076 0.0737424 0.6726650 6 Cu 0.4240530 -0.0458999 0.0447524 0.0785817 0.4716154 -0.0109468 -0.0768666 -0.0143480 0.6726650 7 Si 2.7273859 0.0000000 0.0000000 0.0000000 3.2826852 0.5987228 0.0000000 0.6150027 2.6279970 8 Si 3.1438604 0.2404517 -0.5185091 0.2404517 2.8662107 -0.2993614 -0.5326080 -0.3075014 2.6279970 9 Si 3.1438604 -0.2404517 0.5185091 -0.2404517 2.8662107 -0.2993614 0.5326080 -0.3075014 2.6279970 10 Pb 3.0781313 0.0000000 -0.0000000 0.0000000 5.1458286 -0.4038464 0.0000000 -0.3355680 4.7170720 11 Pb 4.6289043 0.8953392 0.3497412 0.8953392 3.5950557 0.2019232 0.2906104 0.1677840 4.7170720 12 Pb 4.6289043 -0.8953392 -0.3497412 -0.8953392 3.5950557 0.2019232 -0.2906104 0.1677840 4.7170720 13 S -1.8915223 0.6144731 -0.5498754 0.7202691 -2.2614180 -0.0125316 -0.8285956 -0.1084205 -2.2414504 14 S -1.5027863 -0.6022637 0.3663578 -0.2815986 -2.3569574 -0.4676935 0.5036165 -0.3796323 -2.1037491 15 S -1.5909838 -0.5467531 0.2857903 -0.4409571 -2.5619566 -0.4699403 0.5081927 -0.6633746 -2.2414504 16 S -1.8915223 -0.6144731 0.5498754 -0.7202691 -2.2614180 -0.0125316 0.8285956 -0.1084205 -2.2414504 17 S -1.7606910 -0.4305000 0.5882134 -0.7511651 -2.0990527 -0.0834284 0.5805795 -0.2463286 -2.1037491 18 S -1.7606910 0.4305000 -0.5882134 0.7511651 -2.0990527 -0.0834284 -0.5805795 -0.2463286 -2.1037491 19 S -2.5261382 0.3092339 -0.2218556 -0.0114312 -1.3336054 0.5511219 -0.0769629 0.6259609 -2.1037491 20 S -2.5261382 -0.3092339 0.2218556 0.0114312 -1.3336054 0.5511219 0.0769629 0.6259609 -2.1037491 21 S -2.7469044 -0.2264140 0.2640850 -0.1206180 -1.4060359 0.4824718 0.3204029 0.7717951 -2.2414504 22 S -1.5027863 0.6022637 -0.3663578 0.2815986 -2.3569574 -0.4676935 -0.5036165 -0.3796323 -2.1037491 23 S -2.7469044 0.2264140 -0.2640850 0.1206180 -1.4060359 0.4824718 -0.3204029 0.7717951 -2.2414504 24 S -1.5909838 0.5467531 -0.2857903 0.4409571 -2.5619566 -0.4699403 -0.5081927 -0.6633746 -2.2414504 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (xxx) 0.00000008 (xxx) 0.00000008 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 ... [ 10 10 3 ] 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: 0.54, Number of G-points: 311, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 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 0.835 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.975 ( 0.000 0.000 -0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.331 ( 0.000 0.000 0.000) 0.000 1.374 ( 0.000 0.000 -0.000) 0.000 1.414 ( 0.000 0.000 -0.000) 0.000 1.760 ( 0.000 0.000 -0.000) 0.000 1.760 ( 0.000 0.000 -0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 -0.000) 0.000 2.242 ( 0.000 0.000 -0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 -0.000 0.000) 0.000 2.528 ( 0.000 0.000 0.000) 0.000 2.547 ( 0.000 0.000 -0.000) 0.000 2.547 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.036 ( 0.000 0.000 -0.000) 0.000 3.036 ( 0.000 -0.000 0.000) 0.000 3.379 ( -0.000 0.000 -0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.575 ( 0.000 0.000 -0.000) 0.000 3.575 ( 0.000 0.000 0.000) 0.000 3.576 ( -0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 4.794 ( -0.000 -0.000 0.000) 0.000 5.080 ( 0.000 0.000 -0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.152 ( 0.000 0.000 0.000) 0.000 5.465 ( 0.000 0.000 -0.000) 0.000 5.465 ( 0.000 0.000 -0.000) 0.000 5.615 ( 0.000 0.000 -0.000) 0.000 5.778 ( 0.000 0.000 -0.000) 0.000 5.778 ( 0.000 0.000 -0.000) 0.000 6.754 ( -0.000 0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 6.874 ( 0.000 0.000 0.000) 0.000 7.037 ( 0.000 -0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 -0.000) 0.000 8.366 ( 0.000 0.000 0.000) 0.000 8.366 ( 0.000 0.000 -0.000) 0.000 8.863 ( 0.000 0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 8.971 ( 0.000 0.000 0.000) 0.000 8.978 ( 0.000 0.000 0.000) 0.000 9.080 ( 0.000 -0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 9.316 ( 0.000 0.000 0.000) 0.000 9.759 ( -0.000 0.000 -0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 9.783 ( 0.000 0.000 0.000) 0.000 11.487 ( 0.000 0.000 -0.000) 0.000 11.487 ( 0.000 0.000 0.000) 0.000 11.595 ( 0.000 0.000 0.000) 0.000 14.674 ( 0.000 0.000 -0.000) 0.000 14.674 ( 0.000 0.000 0.000) 0.000 14.724 ( -0.000 0.000 0.000) 0.000 14.780 ( 0.000 0.000 -0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.317 ( 0.000 0.000 0.000) 0.000 15.350 ( 0.000 0.000 -0.000) 0.000 15.508 ( 0.000 0.000 0.000) 0.000 15.508 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 15.877 9.167 -1.941) 18.436 0.474 ( 18.533 10.700 -0.573) 21.407 0.752 ( 21.290 12.292 2.626) 24.723 0.873 ( 3.723 2.150 -0.108) 4.300 0.938 ( 11.598 6.696 -2.001) 13.541 1.030 ( 3.908 2.256 0.091) 4.514 1.058 ( 8.526 4.922 0.377) 9.852 1.325 ( 0.660 0.381 -0.391) 0.857 1.460 ( 6.167 3.560 -0.051) 7.121 1.480 ( 4.869 2.811 1.245) 5.758 1.490 ( 6.653 3.841 -1.221) 7.779 1.792 ( 3.478 2.008 1.070) 4.156 1.948 ( 1.798 1.038 -1.217) 2.406 1.994 ( -0.798 -0.461 -2.547) 2.709 2.061 ( -2.872 -1.658 -1.622) 3.691 2.197 ( 5.692 3.286 0.428) 6.586 2.236 ( -0.329 -0.190 3.860) 3.878 2.319 ( -0.863 -0.498 -0.802) 1.279 2.478 ( -0.327 -0.189 -0.298) 0.481 2.484 ( 0.213 0.123 5.021) 5.027 2.633 ( 4.284 2.473 2.729) 5.649 2.831 ( -1.090 -0.629 -7.961) 8.060 3.010 ( -0.491 -0.284 -2.294) 2.363 3.088 ( 3.833 2.213 6.944) 8.234 3.230 ( 1.299 0.750 -0.566) 1.603 3.341 ( -1.892 -1.092 -3.157) 3.839 3.402 ( -1.308 -0.755 -0.901) 1.759 3.473 ( -1.507 -0.870 1.039) 2.027 3.561 ( -0.479 -0.277 2.670) 2.727 3.603 ( 2.950 1.703 -2.328) 4.126 3.631 ( 1.050 0.606 0.871) 1.493 3.835 ( -0.492 -0.284 2.067) 2.144 3.935 ( -2.091 -1.207 -0.835) 2.555 4.807 ( 1.130 0.653 0.186) 1.319 5.092 ( 0.629 0.363 -0.619) 0.955 5.132 ( -1.268 -0.732 0.752) 1.646 5.305 ( 1.164 0.672 0.018) 1.344 5.462 ( -0.371 -0.214 -3.908) 3.931 5.501 ( 3.073 1.774 3.530) 5.005 5.642 ( 2.353 1.359 -0.182) 2.723 5.799 ( 1.807 1.043 -2.314) 3.116 5.822 ( 2.873 1.659 2.127) 3.941 6.708 ( -4.018 -2.320 -0.065) 4.640 6.835 ( -4.720 -2.725 -0.211) 5.454 6.876 ( 0.312 0.180 0.548) 0.656 7.005 ( -1.756 -1.014 -1.041) 2.280 7.187 ( -0.038 -0.022 -0.889) 0.890 7.222 ( 0.929 0.536 1.121) 1.552 8.373 ( 0.575 0.332 1.268) 1.432 8.405 ( 0.089 0.051 -1.308) 1.312 8.866 ( -4.602 -2.657 0.653) 5.354 8.895 ( 2.617 1.511 -0.528) 3.068 8.994 ( 1.629 0.941 -0.121) 1.885 9.069 ( 3.596 2.076 0.992) 4.269 9.087 ( 0.680 0.393 -1.055) 1.315 9.304 ( -1.050 -0.606 0.003) 1.212 9.402 ( -1.489 -0.859 0.189) 1.729 9.737 ( -2.120 -1.224 0.245) 2.460 9.764 ( -1.661 -0.959 -0.203) 1.929 9.786 ( -0.088 -0.051 -0.115) 0.153 11.493 ( 0.529 0.306 -0.253) 0.661 11.500 ( 0.971 0.561 0.284) 1.157 11.616 ( 1.772 1.023 -0.050) 2.047 14.662 ( -0.634 -0.366 0.382) 0.826 14.753 ( 2.035 1.175 0.199) 2.358 14.799 ( 1.584 0.914 2.229) 2.883 14.848 ( 0.605 0.349 -3.628) 3.695 15.275 ( -3.356 -1.938 2.476) 4.599 15.320 ( -0.422 -0.244 -2.145) 2.200 15.397 ( 0.845 0.488 1.139) 1.500 15.523 ( 1.253 0.724 -0.520) 1.538 15.876 ( -1.210 -0.699 -0.113) 1.402 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 10.715 6.186 -1.080) 12.419 0.793 ( 8.798 5.080 0.279) 10.163 0.950 ( 6.883 3.974 -1.025) 8.014 1.024 ( 8.685 5.014 -1.279) 10.110 1.112 ( 4.445 2.566 1.262) 5.285 1.191 ( 8.292 4.787 0.525) 9.589 1.342 ( 7.527 4.346 -2.322) 8.997 1.417 ( 8.027 4.634 0.387) 9.276 1.582 ( 5.241 3.026 6.390) 8.801 1.630 ( 7.669 4.428 -5.188) 10.264 1.762 ( 14.384 8.305 -0.222) 16.611 1.889 ( 1.191 0.688 1.365) 1.937 1.961 ( -0.167 -0.096 -7.380) 7.382 1.979 ( -0.121 -0.070 4.310) 4.313 2.028 ( 1.538 0.888 -3.239) 3.694 2.211 ( -0.343 -0.198 6.339) 6.352 2.267 ( 1.137 0.656 2.481) 2.807 2.325 ( 1.038 0.599 -3.301) 3.512 2.489 ( 2.245 1.296 -2.392) 3.527 2.581 ( 6.773 3.910 9.085) 11.987 2.703 ( 1.253 0.723 2.713) 3.074 2.825 ( 0.989 0.571 -7.228) 7.318 3.012 ( 1.327 0.766 -4.717) 4.959 3.160 ( 0.146 0.084 5.585) 5.588 3.193 ( -1.154 -0.667 -0.541) 1.439 3.308 ( -1.749 -1.010 -2.026) 2.861 3.379 ( -2.623 -1.515 1.105) 3.225 3.489 ( 5.639 3.255 -2.690) 7.045 3.562 ( 0.590 0.341 0.230) 0.719 3.672 ( 2.677 1.546 0.185) 3.097 3.711 ( 6.174 3.565 1.182) 7.226 3.817 ( -0.811 -0.468 2.071) 2.273 3.897 ( -1.103 -0.637 -0.484) 1.362 4.842 ( 1.980 1.143 0.443) 2.329 5.087 ( -1.469 -0.848 2.111) 2.708 5.117 ( 0.450 0.260 -3.510) 3.548 5.356 ( 2.912 1.681 0.243) 3.371 5.454 ( 0.084 0.049 2.167) 2.169 5.591 ( 4.635 2.676 -0.408) 5.367 5.715 ( 4.120 2.379 -0.384) 4.773 5.850 ( 2.466 1.424 -4.031) 4.935 5.899 ( 3.666 2.117 3.049) 5.217 6.593 ( -5.704 -3.293 -0.308) 6.593 6.705 ( -6.275 -3.623 0.076) 7.246 6.890 ( 0.789 0.455 0.631) 1.108 6.979 ( -0.454 -0.262 -1.620) 1.703 7.137 ( -3.231 -1.865 0.741) 3.803 7.249 ( 0.056 0.032 -0.038) 0.075 8.388 ( 0.281 0.162 5.425) 5.434 8.407 ( 0.447 0.258 -5.797) 5.820 8.780 ( -2.802 -1.618 0.494) 3.273 8.967 ( 3.514 2.029 -0.059) 4.058 9.039 ( 2.260 1.305 -0.098) 2.611 9.108 ( 1.456 0.840 1.991) 2.606 9.135 ( 2.114 1.220 -2.151) 3.253 9.271 ( -1.792 -1.034 0.052) 2.069 9.360 ( -2.052 -1.185 0.081) 2.371 9.664 ( -4.384 -2.531 -0.004) 5.062 9.708 ( -3.328 -1.921 -0.053) 3.843 9.789 ( 0.402 0.232 0.098) 0.474 11.511 ( 1.085 0.626 -0.662) 1.417 11.529 ( 1.564 0.903 0.835) 1.989 11.665 ( 2.361 1.363 -0.186) 2.733 14.651 ( -0.354 -0.204 0.505) 0.649 14.800 ( 2.031 1.173 0.906) 2.514 14.833 ( 0.577 0.333 2.721) 2.801 14.872 ( 2.114 1.221 -6.014) 6.491 15.204 ( -2.760 -1.593 4.187) 5.262 15.315 ( -0.026 -0.015 -3.281) 3.281 15.401 ( -0.283 -0.163 1.090) 1.138 15.556 ( 1.553 0.897 0.176) 1.802 15.838 ( -2.115 -1.221 -0.281) 2.458 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 7.110 4.105 -0.377) 8.218 0.913 ( 3.365 1.943 0.863) 3.980 1.064 ( 3.239 1.870 -0.989) 3.869 1.197 ( 5.340 3.083 0.114) 6.167 1.240 ( 6.235 3.600 -0.193) 7.203 1.367 ( 7.260 4.192 2.181) 8.662 1.492 ( 6.270 3.620 -3.030) 7.849 1.563 ( 5.286 3.052 0.343) 6.113 1.690 ( 4.357 2.516 4.404) 6.686 1.735 ( 0.526 0.304 -5.496) 5.530 1.881 ( 2.020 1.166 -2.676) 3.550 1.907 ( -1.452 -0.838 2.889) 3.340 1.960 ( 0.895 0.516 -2.737) 2.925 2.027 ( -0.395 -0.228 1.978) 2.030 2.031 ( 1.528 0.882 -0.125) 1.769 2.224 ( -0.772 -0.446 1.901) 2.100 2.323 ( 2.956 1.706 1.665) 3.797 2.374 ( 4.636 2.676 0.488) 5.375 2.555 ( 0.810 0.468 -5.303) 5.385 2.693 ( -1.385 -0.800 -0.959) 1.865 2.719 ( 5.113 2.952 9.795) 11.437 2.864 ( 2.691 1.554 -1.686) 3.535 3.073 ( 2.586 1.493 -1.348) 3.276 3.113 ( -0.869 -0.502 -1.297) 1.640 3.217 ( 0.003 0.002 -0.186) 0.186 3.304 ( 2.736 1.580 -0.725) 3.241 3.355 ( 2.160 1.247 -1.304) 2.815 3.580 ( 1.035 0.598 0.863) 1.475 3.632 ( 5.034 2.907 -1.499) 6.003 3.747 ( 3.361 1.940 0.344) 3.896 3.807 ( 1.262 0.728 2.694) 3.063 3.845 ( 3.580 2.067 0.424) 4.155 3.898 ( 2.345 1.354 -0.450) 2.745 4.892 ( 2.419 1.396 0.303) 2.809 5.051 ( -1.449 -0.837 2.052) 2.648 5.124 ( -0.469 -0.271 -4.381) 4.415 5.411 ( 2.367 1.366 -0.119) 2.735 5.487 ( 2.518 1.454 4.627) 5.465 5.696 ( 4.485 2.589 -0.245) 5.184 5.819 ( 4.959 2.863 -0.410) 5.740 5.895 ( 1.267 0.731 -4.541) 4.771 5.976 ( 3.127 1.805 2.638) 4.472 6.484 ( -3.503 -2.022 -0.697) 4.104 6.579 ( -4.630 -2.673 0.227) 5.351 6.906 ( 0.580 0.335 0.880) 1.106 6.981 ( 0.434 0.251 -1.894) 1.959 7.061 ( -3.273 -1.890 1.038) 3.920 7.216 ( -2.735 -1.579 0.023) 3.159 8.369 ( -1.538 -0.888 1.155) 2.118 8.438 ( 1.935 1.117 -1.626) 2.763 8.748 ( -0.193 -0.111 0.421) 0.476 9.039 ( 2.788 1.609 0.097) 3.220 9.080 ( 0.790 0.456 -0.015) 0.912 9.150 ( 1.985 1.146 2.180) 3.163 9.173 ( 1.927 1.112 -1.788) 2.854 9.232 ( -1.525 -0.881 -0.413) 1.809 9.322 ( -1.170 -0.676 -0.296) 1.383 9.547 ( -5.916 -3.415 0.047) 6.831 9.616 ( -4.895 -2.826 0.052) 5.653 9.802 ( 0.650 0.376 0.153) 0.767 11.540 ( 1.451 0.838 -0.438) 1.732 11.564 ( 1.475 0.852 0.645) 1.821 11.713 ( 1.848 1.067 -0.211) 2.144 14.647 ( -0.050 -0.029 0.849) 0.851 14.817 ( -1.258 -0.726 -0.735) 1.628 14.843 ( 1.475 0.852 0.329) 1.735 14.936 ( 3.193 1.844 -3.260) 4.922 15.154 ( -1.824 -1.053 4.882) 5.317 15.319 ( 0.321 0.185 -2.924) 2.947 15.391 ( -0.487 -0.281 0.583) 0.810 15.589 ( 1.455 0.840 0.719) 1.828 15.786 ( -2.392 -1.381 -0.444) 2.798 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.949 ( 0.990 0.572 0.564) 1.275 1.001 ( 4.692 2.709 0.367) 5.430 1.124 ( 2.276 1.314 -0.173) 2.634 1.267 ( 1.027 0.593 -0.360) 1.240 1.337 ( 2.538 1.465 -0.328) 2.948 1.466 ( 1.458 0.842 2.961) 3.406 1.582 ( 1.492 0.861 -3.623) 4.011 1.667 ( 3.488 2.014 0.502) 4.059 1.733 ( 1.164 0.672 -2.724) 3.038 1.778 ( 2.322 1.341 1.627) 3.136 1.904 ( 0.465 0.268 -0.144) 0.555 1.917 ( 0.772 0.445 0.211) 0.916 1.947 ( 1.371 0.791 -1.593) 2.246 2.008 ( -0.359 -0.207 3.279) 3.305 2.084 ( 1.491 0.861 0.819) 1.907 2.175 ( -3.141 -1.813 -1.846) 4.069 2.352 ( 0.505 0.292 0.535) 0.792 2.450 ( 0.178 0.103 0.432) 0.478 2.542 ( -1.032 -0.596 -0.872) 1.477 2.677 ( 0.994 0.574 -1.939) 2.253 2.793 ( 2.723 1.572 3.058) 4.386 2.913 ( -0.063 -0.036 0.373) 0.380 3.100 ( 0.837 0.483 3.865) 3.984 3.125 ( 0.968 0.559 -2.709) 2.931 3.208 ( 0.013 0.007 -1.072) 1.072 3.382 ( 2.689 1.553 0.645) 3.172 3.475 ( 6.373 3.679 -5.559) 9.223 3.589 ( 0.160 0.093 2.746) 2.752 3.708 ( 1.178 0.680 0.764) 1.560 3.764 ( 0.279 0.161 -0.478) 0.577 3.867 ( 2.457 1.418 0.001) 2.837 3.912 ( 2.930 1.692 0.879) 3.496 3.974 ( 2.806 1.620 0.255) 3.250 4.947 ( 2.352 1.358 -0.113) 2.719 5.027 ( -0.703 -0.406 1.135) 1.396 5.087 ( -2.561 -1.479 -2.108) 3.632 5.478 ( 3.300 1.906 2.415) 4.512 5.537 ( 1.523 0.879 -0.531) 1.837 5.776 ( 2.596 1.499 2.145) 3.686 5.899 ( -0.378 -0.218 -4.331) 4.352 5.928 ( 4.060 2.344 0.441) 4.709 6.033 ( 1.795 1.037 1.142) 2.367 6.440 ( -0.796 -0.460 -0.649) 1.125 6.508 ( -1.785 -1.031 -0.000) 2.062 6.918 ( 0.593 0.342 0.498) 0.847 6.988 ( -0.255 -0.147 -1.656) 1.682 7.002 ( -1.584 -0.914 1.383) 2.293 7.148 ( -2.864 -1.653 -0.004) 3.307 8.334 ( -1.315 -0.759 0.111) 1.522 8.482 ( 1.811 1.045 -0.391) 2.127 8.761 ( 1.054 0.608 0.313) 1.257 9.056 ( -1.600 -0.924 0.419) 1.895 9.106 ( 2.609 1.507 -0.703) 3.094 9.191 ( 1.822 1.052 0.894) 2.286 9.203 ( -1.075 -0.621 -0.664) 1.408 9.232 ( 2.620 1.513 0.950) 3.171 9.316 ( 0.983 0.568 -1.422) 1.820 9.412 ( -5.836 -3.370 0.144) 6.741 9.497 ( -5.450 -3.146 0.241) 6.297 9.815 ( 0.480 0.277 0.102) 0.563 11.570 ( 1.054 0.609 0.132) 1.225 11.592 ( 0.932 0.538 -0.026) 1.076 11.744 ( 0.883 0.510 -0.107) 1.026 14.649 ( 0.179 0.104 0.915) 0.938 14.785 ( -1.345 -0.776 -1.408) 2.096 14.870 ( 0.835 0.482 0.372) 1.033 15.004 ( 2.708 1.563 -3.064) 4.378 15.118 ( -1.501 -0.867 4.332) 4.666 15.325 ( 0.169 0.098 -1.387) 1.401 15.382 ( -0.249 -0.144 0.013) 0.288 15.621 ( 1.330 0.768 0.724) 1.698 15.736 ( -1.955 -1.129 -0.499) 2.312 ======================= Grid point 5 (6/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.266 ( 0.000 0.000 -0.000) 0.000 1.365 ( -0.000 -0.000 -0.000) 0.000 1.474 ( 0.000 0.000 -0.000) 0.000 1.593 ( 0.000 0.000 -0.000) 0.000 1.704 ( 0.000 0.000 0.000) 0.000 1.748 ( 0.000 0.000 -0.000) 0.000 1.797 ( 0.000 0.000 0.000) 0.000 1.912 ( 0.000 0.000 -0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.999 ( -0.000 -0.000 -0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.083 ( 0.000 0.000 0.000) 0.000 2.126 ( -0.000 -0.000 -0.000) 0.000 2.357 ( 0.000 0.000 -0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 -0.000) 0.000 2.868 ( -0.000 -0.000 -0.000) 0.000 2.868 ( 0.000 0.000 0.000) 0.000 3.121 ( -0.000 -0.000 -0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.216 ( 0.000 0.000 0.000) 0.000 3.414 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 -0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 -0.000) 0.000 3.794 ( 0.000 0.000 -0.000) 0.000 3.888 ( 0.000 0.000 -0.000) 0.000 3.950 ( 0.000 0.000 0.000) 0.000 4.005 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 -0.000) 0.000 5.044 ( 0.000 0.000 -0.000) 0.000 5.528 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 -0.000) 0.000 5.808 ( 0.000 0.000 -0.000) 0.000 5.887 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 6.052 ( 0.000 0.000 0.000) 0.000 6.433 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 -0.000) 0.000 6.928 ( 0.000 0.000 -0.000) 0.000 6.972 ( 0.000 0.000 -0.000) 0.000 6.995 ( 0.000 0.000 0.000) 0.000 7.112 ( 0.000 0.000 -0.000) 0.000 8.318 ( 0.000 0.000 0.000) 0.000 8.505 ( 0.000 0.000 -0.000) 0.000 8.777 ( 0.000 0.000 0.000) 0.000 9.031 ( 0.000 0.000 -0.000) 0.000 9.150 ( 0.000 0.000 -0.000) 0.000 9.181 ( 0.000 0.000 0.000) 0.000 9.220 ( 0.000 0.000 -0.000) 0.000 9.274 ( -0.000 -0.000 0.000) 0.000 9.317 ( 0.000 0.000 -0.000) 0.000 9.366 ( 0.000 0.000 0.000) 0.000 9.399 ( 0.000 0.000 0.000) 0.000 9.821 ( 0.000 0.000 -0.000) 0.000 11.582 ( 0.000 0.000 -0.000) 0.000 11.603 ( 0.000 0.000 0.000) 0.000 11.753 ( 0.000 0.000 -0.000) 0.000 14.652 ( 0.000 0.000 0.000) 0.000 14.768 ( 0.000 0.000 0.000) 0.000 14.879 ( 0.000 0.000 0.000) 0.000 15.043 ( 0.000 0.000 0.000) 0.000 15.093 ( 0.000 0.000 -0.000) 0.000 15.326 ( 0.000 0.000 0.000) 0.000 15.380 ( 0.000 0.000 -0.000) 0.000 15.640 ( 0.000 0.000 -0.000) 0.000 15.710 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/36) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 6.996 12.118 0.000) 13.992 0.710 ( 6.531 11.311 0.000) 13.061 0.943 ( 4.554 7.887 0.000) 9.107 1.041 ( 2.842 4.923 0.000) 5.685 1.070 ( 5.307 9.192 0.000) 10.614 1.113 ( 4.096 7.095 0.000) 8.193 1.286 ( 7.939 13.750 0.000) 15.878 1.360 ( 2.148 3.721 0.000) 4.296 1.565 ( 4.392 7.607 0.000) 8.784 1.571 ( 3.417 5.918 0.000) 6.834 1.676 ( 8.355 14.471 0.000) 16.709 1.856 ( 2.236 3.873 0.000) 4.472 1.966 ( -0.404 -0.699 0.000) 0.807 1.984 ( -0.842 -1.458 0.000) 1.684 2.026 ( 0.512 0.888 0.000) 1.025 2.216 ( -0.203 -0.352 0.000) 0.407 2.282 ( 1.277 2.212 0.000) 2.554 2.293 ( -0.452 -0.784 0.000) 0.905 2.483 ( 0.762 1.320 0.000) 1.524 2.532 ( 3.298 5.712 0.000) 6.596 2.726 ( 3.135 5.430 0.000) 6.270 2.807 ( -0.603 -1.045 0.000) 1.207 3.011 ( 0.134 0.233 0.000) 0.269 3.117 ( 0.064 0.110 0.000) 0.127 3.276 ( -2.172 -3.763 0.000) 4.345 3.279 ( 1.473 2.552 0.000) 2.946 3.383 ( 0.290 0.502 0.000) 0.580 3.467 ( -0.367 -0.636 0.000) 0.734 3.574 ( -0.494 -0.855 0.000) 0.988 3.617 ( 2.295 3.975 0.000) 4.590 3.692 ( 2.752 4.767 0.000) 5.504 3.827 ( -0.373 -0.647 0.000) 0.747 3.903 ( -0.826 -1.431 0.000) 1.652 4.831 ( 1.026 1.778 0.000) 2.053 5.103 ( 0.215 0.373 0.000) 0.430 5.103 ( -0.779 -1.350 0.000) 1.558 5.344 ( 1.696 2.938 0.000) 3.392 5.468 ( 0.035 0.061 0.000) 0.071 5.550 ( 2.229 3.860 0.000) 4.458 5.691 ( 2.084 3.610 0.000) 4.168 5.835 ( 1.445 2.502 0.000) 2.889 5.877 ( 2.065 3.576 0.000) 4.130 6.612 ( -4.139 -7.170 0.000) 8.279 6.777 ( -1.896 -3.285 0.000) 3.793 6.864 ( -0.410 -0.710 0.000) 0.820 6.983 ( -0.373 -0.645 0.000) 0.745 7.176 ( -1.490 -2.580 0.000) 2.979 7.229 ( 0.415 0.719 0.000) 0.830 8.384 ( 0.510 0.883 0.000) 1.019 8.408 ( 0.084 0.145 0.000) 0.168 8.797 ( -2.161 -3.743 0.000) 4.322 8.945 ( 1.951 3.379 0.000) 3.901 9.029 ( 1.445 2.503 0.000) 2.890 9.102 ( 0.785 1.359 0.000) 1.569 9.116 ( 1.198 2.075 0.000) 2.396 9.283 ( -0.811 -1.405 0.000) 1.622 9.371 ( -1.255 -2.173 0.000) 2.509 9.678 ( -2.632 -4.559 0.000) 5.265 9.751 ( -0.669 -1.159 0.000) 1.338 9.773 ( -0.374 -0.647 0.000) 0.747 11.506 ( 0.591 1.024 0.000) 1.182 11.519 ( 0.818 1.416 0.000) 1.636 11.650 ( 1.334 2.311 0.000) 2.669 14.653 ( -0.261 -0.452 0.000) 0.522 14.788 ( 1.216 2.106 0.000) 2.431 14.839 ( 1.692 2.931 0.000) 3.385 14.849 ( -0.141 -0.245 0.000) 0.283 15.255 ( -1.018 -1.763 0.000) 2.036 15.270 ( -0.998 -1.728 0.000) 1.995 15.424 ( 0.456 0.789 0.000) 0.911 15.538 ( 0.629 1.089 0.000) 1.257 15.850 ( -1.123 -1.945 0.000) 2.245 ======================= Grid point 13 (8/36) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 7.571 6.693 -0.227) 10.108 0.887 ( 4.867 6.407 0.104) 8.047 1.074 ( 0.369 5.613 -1.260) 5.765 1.124 ( 5.241 3.332 1.057) 6.300 1.225 ( 3.376 8.550 -1.455) 9.307 1.285 ( 7.504 4.882 2.145) 9.206 1.447 ( 3.800 5.835 -1.869) 7.210 1.490 ( 6.395 3.432 0.267) 7.263 1.675 ( 2.387 5.917 4.593) 7.862 1.719 ( 4.045 3.960 -4.557) 7.267 1.866 ( -0.393 -1.476 -1.847) 2.396 1.907 ( -0.697 -2.657 1.076) 2.950 1.922 ( 4.741 4.834 -0.360) 6.781 2.007 ( 1.714 0.902 -0.562) 2.017 2.055 ( -0.602 1.213 -0.162) 1.364 2.222 ( 1.254 0.606 3.205) 3.495 2.285 ( -0.274 0.830 1.105) 1.409 2.341 ( 3.745 2.190 -0.683) 4.392 2.556 ( 2.364 5.181 -3.835) 6.866 2.655 ( 4.009 3.474 4.292) 6.824 2.763 ( -2.706 3.560 3.678) 5.790 2.829 ( 2.443 -0.370 -2.731) 3.683 3.043 ( 2.642 3.323 -3.728) 5.650 3.122 ( 1.758 0.348 1.706) 2.474 3.221 ( -0.563 -0.910 -1.262) 1.655 3.300 ( -1.319 2.247 0.654) 2.686 3.388 ( -2.559 2.709 0.717) 3.794 3.516 ( 7.537 -0.760 -0.808) 7.618 3.561 ( 0.829 -1.121 -0.726) 1.572 3.723 ( 3.618 4.891 0.397) 6.097 3.801 ( 3.017 4.034 1.690) 5.314 3.814 ( 0.531 0.323 -0.369) 0.723 3.894 ( 0.364 1.104 -0.012) 1.163 4.872 ( 1.713 1.769 0.214) 2.471 5.077 ( -1.639 0.179 1.875) 2.497 5.114 ( 0.886 -0.644 -3.038) 3.229 5.406 ( 1.582 3.211 -0.583) 3.627 5.468 ( 0.456 0.676 2.976) 3.086 5.643 ( 4.363 3.124 -0.453) 5.385 5.776 ( 3.642 3.768 -0.246) 5.247 5.887 ( 1.553 2.308 -2.738) 3.903 5.945 ( 2.413 2.146 1.875) 3.734 6.474 ( -3.018 -6.865 -0.164) 7.501 6.701 ( -6.146 2.070 -0.110) 6.486 6.865 ( 2.278 -2.585 0.531) 3.486 6.984 ( 0.242 0.719 -0.972) 1.233 7.107 ( -3.647 -1.780 0.506) 4.090 7.221 ( -0.605 -2.544 -0.009) 2.615 8.394 ( -1.127 0.813 2.489) 2.851 8.418 ( 1.454 0.654 -2.770) 3.196 8.743 ( -0.650 -1.866 0.265) 1.993 9.010 ( 2.297 1.963 0.034) 3.022 9.079 ( 0.928 2.516 -0.012) 2.682 9.134 ( 0.815 0.102 2.199) 2.348 9.148 ( 2.116 1.689 -2.163) 3.465 9.255 ( -1.387 -0.449 -0.104) 1.462 9.328 ( -1.178 -1.980 -0.052) 2.305 9.570 ( -3.842 -6.257 0.017) 7.343 9.698 ( -4.734 0.075 -0.047) 4.735 9.776 ( 1.597 -1.538 0.121) 2.220 11.531 ( 0.983 1.445 -0.348) 1.782 11.551 ( 1.266 1.344 0.461) 1.904 11.696 ( 1.577 1.672 -0.117) 2.301 14.647 ( -0.066 -0.133 0.393) 0.420 14.826 ( 0.005 0.510 1.352) 1.445 14.832 ( 0.240 0.016 -1.170) 1.194 14.907 ( 2.771 2.765 -1.857) 4.332 15.200 ( -3.583 0.837 3.974) 5.415 15.275 ( 2.658 -2.752 -2.978) 4.848 15.421 ( -1.474 1.021 0.155) 1.800 15.565 ( 1.668 0.394 0.343) 1.748 15.804 ( -1.807 -2.201 -0.212) 2.855 ======================= Grid point 14 (9/36) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.942 ( 5.322 4.773 -0.137) 7.150 0.986 ( -0.121 5.366 1.326) 5.529 1.125 ( 1.035 3.538 -1.820) 4.111 1.227 ( 3.884 1.463 1.515) 4.418 1.337 ( 1.814 4.735 -2.050) 5.469 1.420 ( 4.231 1.050 3.522) 5.605 1.548 ( 3.335 1.343 -2.322) 4.279 1.615 ( 4.886 2.723 -0.066) 5.594 1.737 ( -0.740 0.421 -3.165) 3.278 1.762 ( 1.513 3.294 2.067) 4.173 1.864 ( 1.675 -2.444 -0.362) 2.984 1.904 ( 2.535 0.513 -0.553) 2.645 1.955 ( -2.305 -0.301 -1.101) 2.572 2.016 ( 0.081 -0.099 2.484) 2.487 2.079 ( 1.202 2.632 0.123) 2.896 2.214 ( -2.322 -0.614 0.283) 2.419 2.298 ( 2.670 -2.740 -0.448) 3.852 2.451 ( 2.965 3.064 2.481) 4.933 2.572 ( -2.867 1.614 -3.566) 4.852 2.683 ( -0.923 0.396 -0.764) 1.262 2.782 ( 1.349 2.564 3.278) 4.375 2.873 ( 3.266 -0.917 1.663) 3.778 3.125 ( -0.027 3.102 -1.668) 3.522 3.151 ( -2.116 4.605 1.726) 5.354 3.231 ( 1.153 2.884 -2.617) 4.062 3.347 ( 3.447 2.934 0.199) 4.531 3.419 ( 3.542 3.886 -1.665) 5.515 3.568 ( 1.150 -1.682 0.601) 2.124 3.634 ( 6.544 -1.285 -0.163) 6.671 3.772 ( -0.635 0.113 0.806) 1.032 3.843 ( 2.255 2.703 0.205) 3.526 3.882 ( 2.735 1.890 0.759) 3.410 3.952 ( 2.498 3.348 -0.203) 4.182 4.921 ( 2.200 1.425 0.106) 2.624 5.054 ( -1.757 0.975 1.477) 2.494 5.101 ( -1.197 -1.963 -2.825) 3.642 5.455 ( 1.632 2.437 2.196) 3.664 5.505 ( 2.505 0.270 -0.097) 2.521 5.741 ( 3.681 2.446 1.380) 4.630 5.876 ( 4.010 2.741 -0.879) 4.937 5.916 ( -0.231 1.414 -3.244) 3.547 5.998 ( 2.625 0.139 1.968) 3.284 6.406 ( 0.763 -2.841 -0.321) 2.959 6.621 ( -7.091 4.136 -0.204) 8.211 6.887 ( 2.859 -1.693 0.442) 3.352 6.998 ( 0.082 1.394 -1.288) 1.900 7.032 ( -3.258 -1.373 1.014) 3.678 7.168 ( -2.059 -2.993 0.028) 3.633 8.371 ( -2.432 1.326 0.346) 2.792 8.461 ( 2.235 1.260 -0.637) 2.643 8.738 ( 1.285 -0.792 0.280) 1.535 9.057 ( 2.080 0.106 0.150) 2.088 9.076 ( -1.196 -1.261 -0.165) 1.746 9.160 ( 2.303 0.273 0.497) 2.371 9.216 ( 0.882 2.035 0.436) 2.261 9.230 ( -0.209 1.524 -0.530) 1.627 9.305 ( 0.244 -0.742 -0.686) 1.040 9.440 ( -3.982 -6.135 0.147) 7.316 9.600 ( -6.968 0.158 0.031) 6.970 9.790 ( 1.753 -1.636 0.117) 2.401 11.563 ( 0.949 1.463 0.077) 1.745 11.583 ( 1.051 1.125 0.026) 1.540 11.730 ( 1.149 0.568 -0.104) 1.285 14.648 ( 0.123 0.235 0.783) 0.827 14.793 ( -1.247 -1.801 -1.206) 2.500 14.864 ( 0.947 1.227 0.336) 1.586 14.980 ( 2.637 2.776 -2.070) 4.353 15.154 ( -2.930 0.674 3.885) 4.913 15.294 ( 2.210 -1.861 -1.924) 3.471 15.403 ( -1.527 0.752 -0.063) 1.703 15.598 ( 1.816 0.269 0.644) 1.946 15.752 ( -1.801 -2.122 -0.388) 2.810 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( -2.333 4.525 0.494) 5.115 1.054 ( 2.634 2.861 0.359) 3.906 1.158 ( -0.148 1.155 -0.761) 1.391 1.279 ( 0.453 1.620 0.497) 1.754 1.379 ( -0.611 2.673 -1.041) 2.933 1.455 ( 1.291 -1.587 1.806) 2.729 1.585 ( 0.998 0.021 -1.823) 2.078 1.685 ( 1.903 -0.213 0.082) 1.917 1.728 ( 0.191 -1.463 0.345) 1.515 1.800 ( 0.853 0.802 -0.354) 1.223 1.881 ( 1.386 -2.384 -0.566) 2.815 1.924 ( 1.258 -1.103 0.601) 1.777 1.974 ( 2.674 2.377 -1.768) 3.991 2.011 ( -0.564 0.237 1.678) 1.786 2.109 ( -0.528 1.623 3.103) 3.541 2.157 ( -3.320 0.229 -2.750) 4.318 2.316 ( 2.830 -3.249 -0.038) 4.308 2.451 ( -1.330 -1.156 0.109) 1.765 2.547 ( -1.823 1.875 0.013) 2.615 2.689 ( 0.215 0.299 -1.027) 1.091 2.849 ( 2.387 3.644 1.006) 4.471 2.895 ( 0.156 -0.830 0.918) 1.248 3.095 ( -1.812 -0.418 -0.375) 1.897 3.168 ( -2.238 4.572 0.168) 5.093 3.288 ( -1.250 6.342 -0.449) 6.479 3.403 ( 1.285 0.715 0.371) 1.517 3.536 ( 2.350 2.399 -3.408) 4.784 3.574 ( 3.587 -1.530 1.859) 4.320 3.660 ( -0.050 -4.814 1.981) 5.206 3.795 ( 1.791 2.773 -2.075) 3.900 3.875 ( 0.360 -0.855 0.181) 0.946 3.946 ( 1.807 1.705 1.101) 2.717 3.999 ( 0.716 0.626 -0.069) 0.954 4.970 ( 2.071 1.012 0.014) 2.305 5.039 ( -1.141 0.428 0.273) 1.249 5.049 ( -1.971 -1.331 -0.652) 2.466 5.506 ( 2.074 0.493 3.354) 3.974 5.534 ( 1.080 -0.955 -2.950) 3.284 5.802 ( 1.342 1.152 1.808) 2.529 5.902 ( -1.035 0.677 -2.652) 2.926 5.962 ( 2.458 0.858 0.628) 2.678 6.030 ( 1.659 -1.268 0.301) 2.110 6.434 ( 2.137 2.138 -0.150) 3.027 6.541 ( -5.714 1.990 -0.151) 6.053 6.926 ( 2.513 0.160 -0.118) 2.521 6.972 ( -2.399 -0.987 0.195) 2.601 7.010 ( -0.573 1.603 0.065) 1.704 7.115 ( -1.101 -1.511 -0.038) 1.870 8.349 ( -2.122 2.350 0.014) 3.167 8.504 ( 0.978 1.237 -0.134) 1.583 8.756 ( 1.569 -1.362 0.159) 2.084 9.035 ( -0.884 -1.083 0.145) 1.406 9.104 ( 3.301 -1.326 -0.258) 3.567 9.179 ( -1.028 -2.061 -0.136) 2.308 9.200 ( 1.140 -0.191 0.210) 1.175 9.272 ( 1.248 0.038 0.094) 1.252 9.318 ( -1.616 -0.608 0.483) 1.793 9.370 ( 1.812 2.958 -0.877) 3.578 9.478 ( -7.448 0.075 0.255) 7.453 9.800 ( 1.429 -1.888 0.046) 2.368 11.585 ( 0.167 0.922 0.298) 0.983 11.605 ( 0.286 0.824 -0.274) 0.914 11.745 ( 0.611 -0.362 -0.024) 0.710 14.654 ( 0.025 0.454 0.537) 0.703 14.762 ( -0.267 -1.486 -0.778) 1.699 14.883 ( 0.142 0.757 0.163) 0.788 15.044 ( 1.555 2.714 -2.222) 3.837 15.112 ( -2.362 0.010 2.873) 3.719 15.308 ( 1.341 -1.550 -0.573) 2.129 15.389 ( -0.814 0.599 -0.115) 1.017 15.628 ( 1.313 0.100 0.449) 1.391 15.709 ( -0.837 -1.625 -0.335) 1.858 ======================= Grid point 23 (11/36) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 3.923 6.795 0.000) 7.846 1.028 ( 4.071 7.051 0.000) 8.142 1.129 ( 0.584 1.011 0.000) 1.167 1.205 ( 2.737 4.740 0.000) 5.473 1.347 ( 2.181 3.777 0.000) 4.361 1.382 ( 2.726 4.721 0.000) 5.451 1.518 ( 1.262 2.185 0.000) 2.523 1.585 ( 3.062 5.304 0.000) 6.124 1.752 ( 0.930 1.612 0.000) 1.861 1.771 ( 0.428 0.741 0.000) 0.856 1.834 ( -1.820 -3.152 0.000) 3.640 1.873 ( 1.668 2.889 0.000) 3.336 1.990 ( -1.443 -2.499 0.000) 2.886 1.999 ( 1.455 2.520 0.000) 2.910 2.083 ( 1.189 2.059 0.000) 2.378 2.218 ( -0.507 -0.879 0.000) 1.014 2.272 ( -1.011 -1.750 0.000) 2.021 2.431 ( 2.740 4.746 0.000) 5.480 2.625 ( 0.647 1.120 0.000) 1.293 2.691 ( 0.563 0.975 0.000) 1.126 2.791 ( 0.198 0.344 0.000) 0.397 2.828 ( 0.241 0.418 0.000) 0.482 3.157 ( 1.353 2.343 0.000) 2.706 3.171 ( 4.635 8.028 0.000) 9.270 3.258 ( 2.870 4.970 0.000) 5.739 3.316 ( 0.069 0.119 0.000) 0.137 3.478 ( 1.799 3.116 0.000) 3.598 3.480 ( -0.191 -0.331 0.000) 0.382 3.563 ( 1.196 2.072 0.000) 2.393 3.779 ( -0.130 -0.225 0.000) 0.260 3.842 ( 2.128 3.686 0.000) 4.256 3.864 ( 1.169 2.025 0.000) 2.338 3.949 ( 2.154 3.731 0.000) 4.308 4.908 ( 1.118 1.936 0.000) 2.235 5.086 ( 0.036 0.062 0.000) 0.072 5.091 ( -0.876 -1.517 0.000) 1.752 5.465 ( 1.355 2.346 0.000) 2.709 5.474 ( 0.265 0.459 0.000) 0.530 5.718 ( 2.545 4.408 0.000) 5.090 5.853 ( 2.284 3.956 0.000) 4.567 5.932 ( 1.172 2.029 0.000) 2.343 5.968 ( 0.171 0.296 0.000) 0.342 6.385 ( -0.957 -1.658 0.000) 1.915 6.753 ( 1.112 1.927 0.000) 2.225 6.808 ( -1.331 -2.306 0.000) 2.663 7.005 ( 0.807 1.397 0.000) 1.613 7.060 ( -1.621 -2.807 0.000) 3.242 7.166 ( -1.680 -2.910 0.000) 3.360 8.424 ( 0.718 1.244 0.000) 1.436 8.427 ( 0.736 1.274 0.000) 1.471 8.719 ( -0.301 -0.521 0.000) 0.602 9.036 ( 0.524 0.907 0.000) 1.047 9.089 ( -1.714 -2.969 0.000) 3.428 9.134 ( 1.426 2.470 0.000) 2.852 9.218 ( 2.307 3.996 0.000) 4.614 9.244 ( -0.762 -1.321 0.000) 1.525 9.298 ( -0.207 -0.359 0.000) 0.415 9.443 ( -3.698 -6.404 0.000) 7.395 9.687 ( -1.264 -2.190 0.000) 2.529 9.742 ( -0.680 -1.178 0.000) 1.360 11.563 ( 1.013 1.754 0.000) 2.025 11.579 ( 0.858 1.485 0.000) 1.715 11.722 ( 0.552 0.956 0.000) 1.103 14.648 ( 0.160 0.276 0.000) 0.319 14.794 ( -1.269 -2.199 0.000) 2.539 14.862 ( 0.915 1.584 0.000) 1.829 14.971 ( 2.089 3.619 0.000) 4.178 15.212 ( -0.720 -1.247 0.000) 1.440 15.237 ( 0.121 0.210 0.000) 0.243 15.425 ( -0.287 -0.496 0.000) 0.573 15.579 ( 0.639 1.106 0.000) 1.278 15.757 ( -1.510 -2.616 0.000) 3.021 ======================= Grid point 24 (12/36) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( 3.502 4.542 0.350) 5.746 1.098 ( -2.553 5.169 1.114) 5.872 1.163 ( 1.888 0.492 -2.043) 2.825 1.285 ( 1.358 3.910 1.379) 4.362 1.400 ( 1.931 0.387 -2.491) 3.176 1.439 ( -0.117 3.373 2.380) 4.129 1.559 ( 2.298 0.546 -0.251) 2.375 1.656 ( 1.325 1.092 -0.705) 1.856 1.742 ( -2.701 -0.069 -0.641) 2.777 1.776 ( 0.787 -1.159 0.250) 1.423 1.815 ( 3.445 -2.730 0.802) 4.468 1.902 ( -1.179 -2.971 -0.577) 3.248 1.969 ( 1.445 3.480 -0.862) 3.865 2.031 ( -0.404 1.432 0.691) 1.641 2.122 ( 0.780 1.977 1.048) 2.370 2.199 ( -0.387 -1.318 0.188) 1.386 2.239 ( 0.255 -2.912 -0.902) 3.060 2.449 ( -0.874 -2.412 0.444) 2.604 2.614 ( -2.623 1.903 -0.305) 3.256 2.696 ( -0.693 -0.354 -0.979) 1.250 2.831 ( 1.361 -1.016 0.299) 1.725 2.869 ( 4.181 5.849 1.646) 7.375 3.176 ( -3.520 3.664 -0.438) 5.100 3.255 ( -1.206 3.811 -0.813) 4.079 3.336 ( 1.697 6.509 0.153) 6.728 3.394 ( 3.125 2.071 0.452) 3.776 3.464 ( 2.959 -1.214 -0.397) 3.223 3.533 ( 1.456 -0.518 -0.819) 1.749 3.617 ( 1.480 0.033 1.895) 2.405 3.782 ( 1.503 1.097 -1.688) 2.512 3.882 ( -0.667 1.616 -0.424) 1.799 3.917 ( 3.146 1.490 1.646) 3.851 4.000 ( 0.468 1.192 -0.335) 1.323 4.947 ( 1.675 1.402 0.097) 2.186 5.048 ( -1.630 -2.376 -0.429) 2.914 5.078 ( -1.117 0.084 0.077) 1.123 5.487 ( 0.814 0.904 3.939) 4.123 5.503 ( 1.465 -0.159 -3.696) 3.979 5.791 ( 1.717 2.233 1.056) 3.008 5.916 ( 1.275 1.547 -1.975) 2.814 5.946 ( -0.436 1.328 0.310) 1.431 5.984 ( 2.081 -1.243 0.696) 2.521 6.416 ( 3.038 3.962 -0.073) 4.993 6.689 ( -8.286 2.226 -0.085) 8.580 6.842 ( 5.179 -3.326 -0.107) 6.156 7.013 ( -1.933 -0.074 0.185) 1.943 7.033 ( 0.343 2.028 0.009) 2.057 7.115 ( -1.187 -2.309 -0.041) 2.596 8.422 ( -2.483 3.736 0.044) 4.486 8.486 ( 3.118 1.369 -0.119) 3.407 8.714 ( 0.691 -1.974 0.086) 2.093 9.035 ( -1.027 -1.934 0.079) 2.191 9.052 ( 1.345 -0.638 -0.091) 1.492 9.176 ( 0.613 0.540 0.436) 0.926 9.188 ( -1.876 -3.402 -0.468) 3.913 9.254 ( 0.538 -0.231 0.010) 0.586 9.340 ( -1.507 -0.658 0.478) 1.712 9.363 ( 2.682 3.510 -0.516) 4.448 9.605 ( -6.655 0.110 0.011) 6.656 9.738 ( 2.378 -3.644 0.047) 4.352 11.593 ( 0.422 1.564 0.499) 1.695 11.606 ( 0.752 1.136 -0.502) 1.452 11.732 ( 0.344 -0.345 0.003) 0.488 14.658 ( 0.287 0.766 0.396) 0.908 14.753 ( -0.917 -2.140 -0.557) 2.394 14.886 ( 0.467 0.972 0.101) 1.083 15.043 ( 2.194 3.580 -0.835) 4.281 15.168 ( -3.412 0.595 1.902) 3.951 15.256 ( 2.307 -2.196 -1.003) 3.340 15.411 ( -0.933 0.116 -0.108) 0.947 15.606 ( 1.392 0.673 0.298) 1.575 15.708 ( -1.315 -2.365 -0.194) 2.712 ======================= Grid point 25 (13/36) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.094 ( -2.322 4.021 -0.000) 4.643 1.101 ( -0.804 1.392 0.000) 1.607 1.170 ( -0.557 0.965 -0.000) 1.114 1.316 ( -0.903 1.565 -0.000) 1.807 1.414 ( 1.377 -2.384 0.000) 2.753 1.459 ( -3.221 5.579 -0.000) 6.442 1.594 ( -0.482 0.836 0.000) 0.965 1.665 ( 1.001 -1.734 -0.000) 2.003 1.700 ( 0.362 -0.627 0.000) 0.724 1.805 ( 0.431 -0.746 -0.000) 0.862 1.813 ( 2.180 -3.776 -0.000) 4.360 1.871 ( 2.153 -3.729 -0.000) 4.306 2.017 ( -1.102 1.909 -0.000) 2.205 2.028 ( -0.911 1.578 0.000) 1.822 2.141 ( -0.516 0.894 0.000) 1.032 2.176 ( -0.885 1.532 -0.000) 1.770 2.234 ( 2.699 -4.676 -0.000) 5.399 2.419 ( 0.871 -1.509 -0.000) 1.743 2.599 ( -1.645 2.849 0.000) 3.290 2.685 ( 0.359 -0.622 -0.000) 0.719 2.837 ( 1.595 -2.763 -0.000) 3.191 2.958 ( -2.881 4.990 -0.000) 5.762 3.146 ( -3.007 5.209 -0.000) 6.015 3.259 ( -2.426 4.202 -0.000) 4.852 3.391 ( -1.716 2.973 -0.000) 3.433 3.422 ( -0.941 1.630 -0.000) 1.882 3.493 ( 3.709 -6.424 0.000) 7.418 3.565 ( 0.808 -1.400 -0.000) 1.617 3.596 ( -0.635 1.100 0.000) 1.270 3.834 ( 1.211 -2.098 0.000) 2.422 3.862 ( -1.814 3.142 -0.000) 3.628 3.972 ( -0.233 0.404 -0.000) 0.467 3.992 ( 0.605 -1.048 -0.000) 1.210 4.983 ( 0.019 -0.032 -0.000) 0.037 5.006 ( 0.526 -0.911 0.000) 1.052 5.067 ( -0.335 0.581 0.000) 0.671 5.502 ( 0.226 -0.392 -0.000) 0.453 5.513 ( 0.579 -1.003 0.000) 1.158 5.815 ( -0.106 0.184 0.000) 0.212 5.923 ( -0.769 1.332 0.000) 1.538 5.961 ( 0.376 -0.652 -0.000) 0.753 5.995 ( 1.166 -2.019 -0.000) 2.332 6.514 ( -2.240 3.879 -0.000) 4.480 6.580 ( -2.229 3.861 -0.000) 4.458 6.871 ( 3.042 -5.269 0.000) 6.084 6.998 ( -1.493 2.587 -0.000) 2.987 7.047 ( -1.054 1.825 -0.000) 2.108 7.091 ( 0.599 -1.037 0.000) 1.198 8.419 ( -2.560 4.435 -0.000) 5.121 8.528 ( -0.584 1.011 -0.000) 1.167 8.705 ( 2.095 -3.628 -0.000) 4.189 9.021 ( 0.130 -0.226 0.000) 0.261 9.072 ( 1.066 -1.847 -0.000) 2.132 9.121 ( 1.670 -2.892 -0.000) 3.339 9.195 ( 0.188 -0.326 -0.000) 0.377 9.261 ( -0.021 0.037 0.000) 0.042 9.311 ( 0.288 -0.498 -0.000) 0.575 9.473 ( -1.791 3.102 -0.000) 3.582 9.492 ( -2.344 4.061 -0.000) 4.689 9.741 ( 2.402 -4.160 0.000) 4.804 11.604 ( -0.590 1.022 -0.000) 1.180 11.620 ( -0.320 0.554 -0.000) 0.640 11.732 ( 0.490 -0.849 0.000) 0.980 14.666 ( -0.456 0.790 0.000) 0.912 14.732 ( 0.833 -1.442 -0.000) 1.665 14.895 ( -0.247 0.427 -0.000) 0.493 15.107 ( -1.634 2.830 -0.000) 3.267 15.115 ( -0.577 0.999 0.000) 1.154 15.265 ( 1.710 -2.961 -0.000) 3.419 15.403 ( -0.425 0.736 0.000) 0.850 15.628 ( 0.070 -0.121 -0.000) 0.139 15.679 ( 0.774 -1.340 0.000) 1.548 ======================= Grid point 35 (14/36) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 1.549 2.684 0.000) 3.099 1.138 ( -0.252 -0.437 0.000) 0.505 1.187 ( 0.848 1.469 0.000) 1.697 1.338 ( 0.946 1.638 0.000) 1.892 1.380 ( -0.825 -1.429 0.000) 1.651 1.550 ( 3.658 6.335 0.000) 7.315 1.582 ( 1.163 2.015 0.000) 2.327 1.656 ( -0.584 -1.012 0.000) 1.168 1.696 ( -2.852 -4.940 0.000) 5.704 1.765 ( 0.317 0.549 0.000) 0.634 1.782 ( -0.096 -0.167 0.000) 0.193 1.831 ( -1.975 -3.421 0.000) 3.950 2.039 ( 1.665 2.884 0.000) 3.330 2.056 ( 0.449 0.778 0.000) 0.898 2.147 ( -0.034 -0.059 0.000) 0.068 2.159 ( -0.924 -1.600 0.000) 1.848 2.207 ( -0.238 -0.413 0.000) 0.477 2.403 ( -0.913 -1.581 0.000) 1.826 2.638 ( 0.439 0.760 0.000) 0.877 2.671 ( -0.836 -1.448 0.000) 1.672 2.804 ( -0.449 -0.778 0.000) 0.898 3.016 ( 3.680 6.374 0.000) 7.360 3.241 ( 0.894 1.549 0.000) 1.789 3.288 ( 0.113 0.196 0.000) 0.226 3.399 ( -0.366 -0.634 0.000) 0.732 3.418 ( -0.331 -0.574 0.000) 0.663 3.436 ( 0.591 1.023 0.000) 1.181 3.554 ( 1.751 3.032 0.000) 3.501 3.620 ( -0.673 -1.165 0.000) 1.345 3.801 ( 0.441 0.763 0.000) 0.881 3.923 ( 0.924 1.600 0.000) 1.848 3.939 ( 1.029 1.783 0.000) 2.059 3.990 ( -1.181 -2.046 0.000) 2.363 4.975 ( 0.819 1.419 0.000) 1.639 5.006 ( -0.986 -1.707 0.000) 1.971 5.069 ( -0.392 -0.679 0.000) 0.785 5.498 ( 0.222 0.384 0.000) 0.444 5.502 ( -0.021 -0.037 0.000) 0.043 5.815 ( 0.247 0.428 0.000) 0.494 5.942 ( 0.598 1.036 0.000) 1.196 5.955 ( -0.146 -0.253 0.000) 0.292 5.966 ( -0.273 -0.473 0.000) 0.546 6.539 ( 4.417 7.651 0.000) 8.835 6.680 ( -2.374 -4.112 0.000) 4.748 6.774 ( -1.251 -2.168 0.000) 2.503 7.032 ( 0.901 1.560 0.000) 1.801 7.066 ( 0.583 1.010 0.000) 1.166 7.077 ( -0.921 -1.595 0.000) 1.842 8.481 ( 0.692 1.198 0.000) 1.384 8.536 ( 2.503 4.335 0.000) 5.005 8.653 ( -2.377 -4.117 0.000) 4.754 9.024 ( 0.573 0.992 0.000) 1.146 9.044 ( -0.010 -0.018 0.000) 0.021 9.094 ( -2.585 -4.477 0.000) 5.169 9.191 ( 0.144 0.249 0.000) 0.287 9.265 ( 0.730 1.264 0.000) 1.459 9.303 ( -0.971 -1.683 0.000) 1.943 9.483 ( 3.705 6.418 0.000) 7.410 9.588 ( -1.643 -2.846 0.000) 3.287 9.667 ( -1.471 -2.547 0.000) 2.941 11.618 ( 0.467 0.809 0.000) 0.934 11.623 ( 0.312 0.540 0.000) 0.624 11.722 ( -0.282 -0.489 0.000) 0.564 14.677 ( 0.697 1.207 0.000) 1.393 14.714 ( -0.991 -1.717 0.000) 1.982 14.899 ( 0.188 0.325 0.000) 0.376 15.113 ( 1.931 3.345 0.000) 3.862 15.171 ( -0.345 -0.598 0.000) 0.691 15.211 ( -1.122 -1.944 0.000) 2.244 15.412 ( 0.000 0.001 0.000) 0.001 15.626 ( 0.752 1.303 0.000) 1.504 15.665 ( -1.125 -1.948 0.000) 2.249 ======================= Grid point 109 (15/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 0.000 0.000 17.569) 17.569 0.484 ( 0.000 0.000 18.324) 18.324 0.741 ( 0.000 0.000 -8.464) 8.464 0.781 ( 0.000 0.000 -7.531) 7.531 0.862 ( 0.000 0.000 9.919) 9.919 0.880 ( 0.000 0.000 0.801) 0.801 1.073 ( 0.000 0.000 27.582) 27.582 1.311 ( 0.000 0.000 -1.172) 1.172 1.320 ( 0.000 0.000 -0.594) 0.594 1.346 ( 0.000 0.000 -0.557) 0.557 1.653 ( 0.000 0.000 10.702) 10.702 1.698 ( 0.000 0.000 -15.651) 15.651 1.723 ( 0.000 0.000 -0.873) 0.873 1.873 ( 0.000 0.000 0.789) 0.789 2.098 ( 0.000 0.000 -7.630) 7.630 2.124 ( 0.000 0.000 -18.058) 18.058 2.135 ( 0.000 0.000 1.018) 1.018 2.185 ( 0.000 0.000 0.208) 0.208 2.414 ( 0.000 0.000 2.581) 2.581 2.483 ( 0.000 0.000 -1.650) 1.650 2.568 ( 0.000 0.000 -0.949) 0.949 2.987 ( 0.000 0.000 1.067) 1.067 3.016 ( 0.000 0.000 -0.706) 0.706 3.184 ( 0.000 -0.000 4.116) 4.116 3.195 ( 0.000 0.000 3.794) 3.794 3.305 ( 0.000 0.000 -5.340) 5.340 3.490 ( 0.000 0.000 2.236) 2.236 3.524 ( 0.000 0.000 -1.581) 1.581 3.608 ( 0.000 0.000 2.054) 2.054 3.623 ( 0.000 0.000 1.054) 1.054 3.792 ( 0.000 0.000 0.812) 0.812 3.822 ( 0.000 0.000 -1.497) 1.497 3.830 ( 0.000 0.000 -0.476) 0.476 5.050 ( 0.000 0.000 0.610) 0.610 5.099 ( 0.000 0.000 -3.079) 3.079 5.164 ( 0.000 0.000 0.103) 0.103 5.186 ( 0.000 0.000 5.516) 5.516 5.313 ( 0.000 0.000 -5.964) 5.964 5.595 ( 0.000 0.000 3.284) 3.284 5.629 ( 0.000 0.000 0.629) 0.629 5.670 ( 0.000 0.000 -3.397) 3.397 5.902 ( 0.000 0.000 3.940) 3.940 6.778 ( 0.000 0.000 1.983) 1.983 6.831 ( 0.000 0.000 -2.483) 2.483 6.882 ( 0.000 0.000 -0.211) 0.211 7.145 ( 0.000 0.000 -0.065) 0.065 7.151 ( 0.000 0.000 -0.520) 0.520 7.165 ( 0.000 0.000 0.328) 0.328 8.261 ( 0.000 0.000 -2.455) 2.455 8.555 ( 0.000 0.000 9.752) 9.752 8.776 ( 0.000 0.000 -9.136) 9.136 8.915 ( 0.000 0.000 0.055) 0.055 8.941 ( 0.000 0.000 -1.543) 1.543 8.985 ( 0.000 0.000 0.266) 0.266 9.199 ( 0.000 0.000 5.365) 5.365 9.284 ( 0.000 0.000 -2.356) 2.356 9.325 ( 0.000 0.000 0.215) 0.215 9.771 ( 0.000 0.000 -0.343) 0.343 9.791 ( 0.000 0.000 0.263) 0.263 9.796 ( 0.000 0.000 -0.180) 0.180 11.448 ( 0.000 0.000 -0.977) 0.977 11.540 ( 0.000 0.000 2.271) 2.271 11.581 ( 0.000 0.000 -1.258) 1.258 14.656 ( 0.000 0.000 -0.451) 0.451 14.700 ( 0.000 0.000 1.130) 1.130 14.720 ( 0.000 0.000 -0.629) 0.629 15.303 ( 0.000 0.000 -0.207) 0.207 15.313 ( 0.000 0.000 -1.151) 1.151 15.332 ( 0.000 0.000 0.428) 0.428 15.410 ( 0.000 0.000 2.648) 2.648 15.466 ( 0.000 0.000 -2.276) 2.276 15.530 ( 0.000 0.000 0.501) 0.501 ======================= Grid point 110 (16/36) ======================= q-point: ( 0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 11.062 6.387 8.849) 15.539 0.646 ( 9.572 5.526 12.719) 16.850 0.795 ( 4.057 2.343 -6.276) 7.831 0.898 ( 4.968 2.869 0.312) 5.745 0.931 ( 7.662 4.423 -0.060) 8.847 0.999 ( 9.720 5.612 -1.032) 11.272 1.225 ( 11.493 6.635 17.474) 21.942 1.288 ( -0.242 -0.140 1.596) 1.620 1.349 ( 5.026 2.902 -2.250) 6.225 1.453 ( 7.720 4.457 -1.179) 8.991 1.667 ( 2.921 1.686 8.143) 8.814 1.713 ( 0.715 0.413 -12.982) 13.008 1.789 ( 4.478 2.585 -0.715) 5.220 1.949 ( 5.635 3.253 0.789) 6.554 2.097 ( 1.717 0.992 -2.007) 2.821 2.140 ( 0.016 0.010 -4.706) 4.706 2.192 ( 3.749 2.165 -2.134) 4.827 2.281 ( 5.596 3.231 -6.956) 9.495 2.437 ( 0.713 0.412 -1.473) 1.687 2.455 ( -0.124 -0.071 -2.745) 2.749 2.612 ( 4.383 2.531 0.314) 5.071 2.916 ( -4.690 -2.708 4.807) 7.241 3.000 ( -0.830 -0.479 0.450) 1.058 3.184 ( 1.598 0.922 -0.605) 1.942 3.204 ( -1.187 -0.685 1.298) 1.888 3.335 ( 1.871 1.080 -1.478) 2.618 3.422 ( -6.987 -4.034 2.345) 8.401 3.513 ( -0.891 -0.514 1.856) 2.122 3.580 ( -0.725 -0.419 1.876) 2.054 3.620 ( 0.225 0.130 0.932) 0.967 3.682 ( -1.198 -0.692 1.188) 1.824 3.844 ( 0.416 0.240 -4.548) 4.574 3.869 ( 0.315 0.182 0.723) 0.809 4.980 ( -4.705 -2.716 7.772) 9.482 5.054 ( -1.455 -0.840 -0.793) 1.858 5.113 ( 0.219 0.127 -3.437) 3.446 5.255 ( 1.912 1.104 -1.874) 2.896 5.407 ( 6.250 3.609 -1.016) 7.288 5.560 ( -1.805 -1.042 1.252) 2.431 5.650 ( 1.832 1.058 0.911) 2.303 5.702 ( 2.068 1.194 -2.589) 3.523 5.940 ( 2.857 1.650 3.708) 4.964 6.728 ( -4.273 -2.467 1.897) 5.286 6.790 ( -3.799 -2.193 -2.688) 5.145 6.880 ( 0.093 0.054 -0.252) 0.274 7.065 ( -3.720 -2.148 3.271) 5.399 7.162 ( 0.714 0.412 -1.031) 1.320 7.218 ( 1.455 0.840 -0.857) 1.887 8.276 ( 1.161 0.670 -2.826) 3.128 8.553 ( -0.645 -0.372 8.382) 8.415 8.757 ( -1.231 -0.711 -7.884) 8.011 8.922 ( 1.384 0.799 1.620) 2.275 8.963 ( 1.711 0.988 -2.080) 2.869 9.019 ( 2.298 1.327 -0.482) 2.697 9.204 ( 0.209 0.121 4.839) 4.845 9.286 ( -0.328 -0.189 -1.954) 1.990 9.343 ( 0.671 0.387 -1.793) 1.953 9.748 ( -2.484 -1.434 -0.056) 2.868 9.766 ( -2.180 -1.258 0.246) 2.529 9.785 ( -0.073 -0.042 0.053) 0.099 11.454 ( 0.472 0.273 -1.060) 1.192 11.555 ( 1.198 0.691 2.425) 2.792 11.599 ( 1.598 0.923 -1.363) 2.295 14.661 ( 0.232 0.134 -0.396) 0.478 14.734 ( 2.475 1.429 -0.326) 2.876 14.751 ( 2.342 1.352 -0.443) 2.741 15.065 ( -8.909 -5.143 8.526) 13.361 15.252 ( -3.088 -1.783 -4.061) 5.405 15.318 ( -1.567 -0.905 1.324) 2.242 15.447 ( 0.328 0.189 1.987) 2.022 15.516 ( 3.496 2.018 0.441) 4.060 15.707 ( 5.903 3.408 -7.175) 9.897 ======================= Grid point 111 (17/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( 5.763 3.327 4.783) 8.195 0.855 ( 8.293 4.788 6.584) 11.621 0.908 ( 6.012 3.471 -1.954) 7.211 1.019 ( 7.626 4.403 1.407) 8.917 1.110 ( 6.226 3.594 -1.130) 7.277 1.211 ( 9.217 5.322 0.375) 10.650 1.319 ( 2.801 1.617 1.515) 3.571 1.419 ( 5.947 3.434 -0.982) 6.937 1.514 ( 7.546 4.357 -4.997) 10.045 1.660 ( 6.620 3.822 1.262) 7.747 1.724 ( 3.592 2.074 -6.656) 7.843 1.800 ( 6.050 3.493 2.313) 7.359 1.936 ( 8.334 4.812 2.735) 10.005 2.056 ( 1.055 0.609 4.491) 4.653 2.097 ( -2.526 -1.459 4.223) 5.132 2.181 ( 5.692 3.287 -7.047) 9.636 2.269 ( 2.784 1.608 -0.928) 3.346 2.350 ( -1.795 -1.036 -7.353) 7.640 2.407 ( 3.583 2.069 6.807) 7.966 2.589 ( 8.387 4.842 -9.133) 13.312 2.707 ( 1.366 0.788 0.278) 1.601 2.888 ( 4.270 2.465 6.840) 8.432 2.977 ( -1.162 -0.671 1.975) 2.388 3.143 ( -3.445 -1.989 -1.009) 4.104 3.224 ( -1.675 -0.967 -2.894) 3.481 3.281 ( -2.491 -1.438 0.583) 2.935 3.382 ( 3.208 1.852 -0.847) 3.800 3.479 ( 0.007 0.004 4.261) 4.261 3.576 ( 0.543 0.314 -0.228) 0.668 3.695 ( 2.170 1.253 0.906) 2.664 3.708 ( 5.313 3.067 -1.982) 6.447 3.845 ( 0.145 0.084 -0.723) 0.742 3.873 ( 0.261 0.151 -0.292) 0.420 4.916 ( -1.013 -0.585 3.051) 3.268 5.040 ( 0.094 0.054 -0.492) 0.504 5.119 ( 0.209 0.121 -0.249) 0.347 5.317 ( 3.403 1.965 -2.208) 4.507 5.500 ( -1.105 -0.638 -0.518) 1.377 5.565 ( 5.278 3.048 -0.096) 6.096 5.715 ( 3.894 2.248 0.570) 4.532 5.758 ( 3.007 1.736 -1.753) 3.889 6.011 ( 3.079 1.778 3.538) 5.016 6.605 ( -6.146 -3.549 1.304) 7.216 6.679 ( -5.528 -3.192 -1.824) 6.639 6.890 ( 0.688 0.397 -0.483) 0.930 7.005 ( -1.828 -1.055 2.777) 3.488 7.143 ( -2.241 -1.294 -0.462) 2.628 7.236 ( -0.031 -0.018 -0.708) 0.709 8.307 ( 1.462 0.844 -2.682) 3.169 8.521 ( -2.003 -1.157 5.734) 6.183 8.735 ( -0.510 -0.294 -3.815) 3.860 8.979 ( 3.374 1.948 1.141) 4.059 9.013 ( 2.751 1.588 -1.944) 3.725 9.071 ( 2.269 1.310 -0.809) 2.742 9.201 ( -0.605 -0.349 2.919) 3.002 9.269 ( -1.267 -0.732 -0.324) 1.499 9.337 ( -0.882 -0.509 -1.271) 1.628 9.669 ( -4.382 -2.530 0.277) 5.068 9.704 ( -3.519 -2.032 -0.212) 4.069 9.790 ( 0.425 0.245 -0.090) 0.499 11.471 ( 1.168 0.674 -1.125) 1.756 11.586 ( 1.402 0.809 2.244) 2.767 11.646 ( 2.426 1.400 -1.154) 3.029 14.664 ( 0.067 0.039 0.158) 0.176 14.783 ( 1.393 0.804 -1.436) 2.157 14.807 ( 2.622 1.514 -0.553) 3.077 14.943 ( -2.714 -1.567 6.349) 7.080 15.208 ( -0.902 -0.521 -5.954) 6.045 15.279 ( -1.618 -0.934 2.560) 3.170 15.443 ( -0.335 -0.194 1.415) 1.467 15.582 ( 2.137 1.234 1.931) 3.134 15.762 ( 0.140 0.081 -4.369) 4.372 ======================= Grid point 112 (18/36) ======================= q-point: ( 0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 3.008 1.737 0.927) 3.595 0.960 ( 3.373 1.947 3.103) 4.979 1.056 ( 5.385 3.109 1.427) 6.380 1.178 ( 5.218 3.013 -1.721) 6.266 1.229 ( 4.027 2.325 -0.196) 4.654 1.384 ( 3.124 1.804 -5.869) 6.889 1.419 ( 8.719 5.034 2.660) 10.414 1.546 ( 6.143 3.547 -2.926) 7.673 1.616 ( 2.862 1.652 -0.704) 3.379 1.778 ( 4.283 2.473 2.006) 5.337 1.830 ( 4.276 2.468 -1.537) 5.171 1.906 ( 2.513 1.451 0.265) 2.914 2.005 ( -3.441 -1.987 1.806) 4.365 2.015 ( -0.858 -0.496 -0.167) 1.005 2.095 ( 3.130 1.807 4.269) 5.593 2.240 ( -3.765 -2.174 -1.268) 4.529 2.319 ( 2.901 1.675 -2.878) 4.417 2.369 ( 3.400 1.963 -3.717) 5.407 2.489 ( 3.254 1.879 3.713) 5.282 2.676 ( -2.132 -1.231 -0.597) 2.533 2.801 ( 6.300 3.638 -3.135) 7.922 2.957 ( 2.620 1.513 2.541) 3.951 3.016 ( 0.095 0.055 5.454) 5.455 3.084 ( 2.162 1.248 -4.390) 5.050 3.177 ( -0.710 -0.410 -2.064) 2.221 3.276 ( 1.249 0.721 1.328) 1.961 3.424 ( 1.115 0.644 3.896) 4.103 3.586 ( 6.682 3.858 -1.138) 7.799 3.621 ( 3.236 1.868 0.736) 3.809 3.738 ( 2.144 1.238 -2.105) 3.250 3.796 ( 1.881 1.086 0.070) 2.173 3.879 ( 0.624 0.360 -1.174) 1.377 3.898 ( 4.517 2.608 1.218) 5.356 4.925 ( 1.459 0.842 1.141) 2.035 5.049 ( 0.525 0.303 -1.519) 1.636 5.118 ( -0.484 -0.279 4.229) 4.266 5.395 ( 3.024 1.746 -2.662) 4.391 5.456 ( -1.451 -0.838 -4.741) 5.028 5.694 ( 4.996 2.884 0.426) 5.784 5.813 ( 4.454 2.571 0.250) 5.149 5.839 ( 4.461 2.575 0.098) 5.152 6.065 ( 1.634 0.944 2.981) 3.528 6.483 ( -4.169 -2.407 0.652) 4.858 6.567 ( -4.109 -2.372 -0.907) 4.831 6.908 ( 0.865 0.500 -0.730) 1.237 6.976 ( -0.859 -0.496 1.359) 1.683 7.081 ( -2.934 -1.694 0.284) 3.400 7.210 ( -2.243 -1.295 -0.421) 2.624 8.332 ( 0.535 0.309 -1.876) 1.975 8.483 ( -0.868 -0.501 2.945) 3.111 8.738 ( 0.744 0.430 -1.047) 1.354 9.052 ( 2.847 1.644 0.997) 3.435 9.072 ( 1.391 0.803 -0.808) 1.797 9.123 ( 2.896 1.672 -1.944) 3.868 9.188 ( 0.045 0.026 0.903) 0.904 9.232 ( -1.763 -1.018 0.442) 2.083 9.319 ( -0.630 -0.364 0.185) 0.751 9.556 ( -5.557 -3.208 0.587) 6.444 9.607 ( -5.060 -2.921 -0.612) 5.875 9.802 ( 0.630 0.364 -0.140) 0.741 11.506 ( 1.865 1.077 -1.046) 2.394 11.612 ( 0.821 0.474 1.686) 1.934 11.699 ( 2.101 1.213 -0.688) 2.522 14.662 ( -0.324 -0.187 -0.165) 0.409 14.792 ( -0.209 -0.121 -0.090) 0.257 14.860 ( 1.886 1.089 -0.454) 2.225 14.923 ( 0.495 0.286 2.915) 2.970 15.192 ( -0.972 -0.561 -4.757) 4.888 15.261 ( 0.202 0.117 1.934) 1.948 15.436 ( -0.251 -0.145 1.918) 1.940 15.615 ( 0.961 0.555 0.980) 1.480 15.743 ( -1.411 -0.815 -2.192) 2.731 ======================= Grid point 113 (19/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 1.104 0.637 -0.999) 1.619 1.025 ( 2.263 1.306 1.151) 2.855 1.147 ( 3.025 1.746 1.695) 3.882 1.248 ( 1.394 0.805 -2.173) 2.704 1.270 ( 0.496 0.286 -1.659) 1.755 1.440 ( 1.696 0.979 -5.421) 5.764 1.565 ( 3.118 1.800 3.272) 4.865 1.674 ( 4.091 2.362 -1.944) 5.108 1.694 ( 4.576 2.642 2.304) 5.764 1.811 ( -0.723 -0.417 -0.024) 0.835 1.908 ( 2.711 1.565 -0.936) 3.267 1.915 ( 0.722 0.417 0.887) 1.217 1.960 ( -0.408 -0.236 1.724) 1.787 2.054 ( 2.474 1.429 -1.976) 3.474 2.114 ( -2.497 -1.441 4.143) 5.047 2.152 ( -2.141 -1.236 -0.264) 2.486 2.354 ( -0.731 -0.422 -0.098) 0.850 2.398 ( 2.081 1.202 -4.460) 5.067 2.526 ( -2.685 -1.550 0.510) 3.142 2.670 ( 3.306 1.909 1.092) 3.970 2.848 ( 1.314 0.759 1.653) 2.244 2.945 ( -3.643 -2.103 -0.857) 4.293 3.035 ( 0.182 0.105 -2.651) 2.660 3.156 ( 2.089 1.206 0.419) 2.448 3.214 ( 3.729 2.153 1.398) 4.528 3.342 ( 3.414 1.971 -1.718) 4.300 3.466 ( 2.516 1.453 3.445) 4.507 3.652 ( 1.263 0.729 2.346) 2.762 3.720 ( 3.989 2.303 -1.551) 4.860 3.773 ( -0.997 -0.576 -0.344) 1.201 3.827 ( 1.999 1.154 0.336) 2.333 3.918 ( 2.640 1.524 -0.713) 3.131 3.993 ( 3.214 1.856 0.337) 3.727 4.966 ( 1.968 1.136 0.880) 2.437 5.053 ( -0.428 -0.247 -1.061) 1.171 5.099 ( -0.916 -0.529 6.169) 6.259 5.393 ( -1.555 -0.898 -10.579) 10.730 5.503 ( 3.724 2.150 0.779) 4.370 5.760 ( 0.987 0.570 -1.069) 1.563 5.898 ( 3.101 1.791 0.855) 3.682 5.955 ( 5.242 3.026 1.481) 6.231 6.080 ( -0.314 -0.181 2.097) 2.128 6.428 ( -0.993 -0.573 -0.056) 1.148 6.504 ( -1.547 -0.893 -0.182) 1.795 6.924 ( 0.503 0.291 -0.359) 0.683 6.963 ( -0.385 -0.222 -0.080) 0.452 7.025 ( -1.906 -1.100 0.380) 2.234 7.151 ( -2.498 -1.442 0.209) 2.892 8.328 ( -0.631 -0.365 -0.434) 0.848 8.488 ( 0.902 0.521 0.674) 1.241 8.765 ( 1.423 0.821 -0.105) 1.646 9.054 ( -1.968 -1.136 -0.496) 2.326 9.110 ( 2.552 1.474 0.958) 3.099 9.181 ( 0.150 0.087 -0.872) 0.889 9.207 ( 0.747 0.431 -0.089) 0.867 9.231 ( 3.838 2.216 -0.644) 4.478 9.307 ( -0.430 -0.248 0.861) 0.994 9.429 ( -5.672 -3.274 1.033) 6.630 9.489 ( -5.120 -2.956 -0.871) 5.976 9.815 ( 0.433 0.250 -0.133) 0.517 11.548 ( 1.723 0.995 -0.792) 2.142 11.621 ( 0.075 0.044 1.175) 1.178 11.735 ( 1.093 0.631 -0.411) 1.327 14.650 ( -0.686 -0.396 -0.861) 1.170 14.790 ( 0.195 0.113 1.779) 1.793 14.887 ( 0.530 0.306 0.579) 0.842 14.948 ( 1.461 0.843 -1.006) 1.964 15.163 ( -1.527 -0.881 -1.437) 2.275 15.278 ( 0.974 0.562 -0.268) 1.156 15.433 ( -0.002 -0.001 2.423) 2.423 15.629 ( 0.313 0.181 -0.390) 0.532 15.712 ( -1.121 -0.647 -0.786) 1.515 ======================= Grid point 114 (20/36) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -0.363 -0.209 -0.517) 0.665 1.050 ( -0.114 -0.066 -0.466) 0.484 1.178 ( -0.813 -0.469 1.468) 1.742 1.260 ( 0.636 0.367 -1.702) 1.854 1.287 ( 0.785 0.453 -1.779) 1.996 1.446 ( -1.067 -0.616 -3.965) 4.152 1.598 ( 1.190 0.687 2.253) 2.640 1.717 ( -0.403 -0.233 0.354) 0.585 1.771 ( 1.960 1.131 0.357) 2.291 1.789 ( -1.084 -0.626 0.553) 1.368 1.919 ( 0.138 0.080 -0.086) 0.181 1.963 ( -0.156 -0.090 1.100) 1.115 1.969 ( -0.633 -0.365 -2.714) 2.811 2.037 ( -0.774 -0.447 1.926) 2.123 2.079 ( -0.514 -0.297 2.908) 2.968 2.146 ( 1.366 0.789 -0.514) 1.659 2.339 ( -0.348 -0.201 -0.936) 1.018 2.447 ( -2.511 -1.450 -0.444) 2.933 2.461 ( 2.744 1.584 -2.898) 4.294 2.732 ( 1.281 0.740 2.113) 2.579 2.862 ( -3.573 -2.063 0.808) 4.204 2.900 ( 2.410 1.391 1.373) 3.103 3.009 ( -0.933 -0.539 -5.161) 5.273 3.178 ( -0.102 -0.059 1.367) 1.372 3.265 ( 0.109 0.063 2.974) 2.977 3.385 ( 0.342 0.197 -2.856) 2.883 3.517 ( 1.818 1.050 0.660) 2.200 3.667 ( -0.775 -0.447 2.079) 2.264 3.709 ( -2.665 -1.539 1.457) 3.404 3.807 ( 2.804 1.619 -0.316) 3.253 3.856 ( 0.338 0.195 -1.216) 1.277 3.949 ( -0.691 -0.399 -0.153) 0.813 4.022 ( -0.625 -0.361 0.990) 1.225 4.998 ( 0.146 0.084 0.384) 0.419 5.035 ( -0.603 -0.348 0.185) 0.720 5.096 ( 1.325 0.765 6.296) 6.479 5.359 ( -1.576 -0.910 -10.669) 10.823 5.560 ( 0.617 0.356 0.053) 0.714 5.759 ( -0.541 -0.312 -0.760) 0.984 5.942 ( 0.616 0.356 0.367) 0.801 6.040 ( 1.031 0.595 3.585) 3.777 6.052 ( -1.170 -0.675 0.091) 1.354 6.422 ( 0.245 0.141 -0.529) 0.600 6.491 ( 0.123 0.071 -0.066) 0.157 6.928 ( -0.211 -0.122 0.049) 0.249 6.960 ( 0.220 0.127 -0.613) 0.663 7.001 ( -0.175 -0.101 0.287) 0.351 7.120 ( 0.040 0.023 0.431) 0.433 8.319 ( -0.009 -0.005 0.014) 0.018 8.503 ( 0.134 0.078 -0.117) 0.195 8.784 ( -0.178 -0.103 0.356) 0.411 9.023 ( -0.145 -0.084 -0.406) 0.439 9.160 ( -0.376 -0.217 0.564) 0.712 9.168 ( 1.281 0.740 -0.555) 1.580 9.218 ( -0.489 -0.283 -0.250) 0.618 9.298 ( -2.260 -1.305 1.716) 3.123 9.316 ( -0.826 -0.477 -0.011) 0.954 9.342 ( 4.099 2.367 -1.623) 5.004 9.408 ( -1.187 -0.685 0.342) 1.413 9.819 ( -0.046 -0.027 -0.090) 0.105 11.570 ( -0.090 -0.052 -0.448) 0.460 11.621 ( 0.049 0.028 0.778) 0.780 11.747 ( 0.042 0.024 -0.344) 0.348 14.637 ( -0.378 -0.218 -0.691) 0.818 14.801 ( 0.751 0.433 1.863) 2.055 14.886 ( -0.485 -0.280 0.685) 0.884 14.980 ( 1.277 0.737 -3.205) 3.528 15.127 ( -1.698 -0.980 1.098) 2.247 15.295 ( 0.462 0.267 -1.005) 1.138 15.436 ( 0.231 0.133 2.497) 2.511 15.626 ( -0.558 -0.322 -0.863) 1.078 15.703 ( 0.399 0.231 -0.368) 0.590 ======================= Grid point 116 (21/36) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( -0.979 -0.565 -0.431) 1.210 1.023 ( -2.154 -1.243 1.699) 3.012 1.129 ( -2.956 -1.707 0.490) 3.448 1.260 ( -1.385 -0.800 -1.180) 1.988 1.292 ( -0.643 -0.371 -2.205) 2.327 1.402 ( -2.918 -1.685 -2.605) 4.259 1.610 ( -1.787 -1.032 -0.583) 2.145 1.655 ( -4.918 -2.840 0.084) 5.680 1.744 ( -3.840 -2.217 -1.520) 4.687 1.782 ( 0.050 0.029 1.199) 1.200 1.910 ( -1.092 -0.631 0.142) 1.269 1.929 ( 0.300 0.173 -0.891) 0.956 1.965 ( 1.026 0.592 1.393) 1.828 2.010 ( -2.783 -1.607 1.888) 3.727 2.102 ( 1.220 0.704 3.032) 3.343 2.188 ( 1.742 1.006 -1.115) 2.300 2.331 ( -0.468 -0.270 -0.431) 0.691 2.393 ( -2.167 -1.251 -2.987) 3.896 2.550 ( 4.374 2.525 -0.680) 5.096 2.694 ( -4.108 -2.372 -0.754) 4.804 2.815 ( -1.218 -0.703 4.841) 5.041 2.916 ( -0.500 -0.289 -0.754) 0.950 3.029 ( 1.889 1.091 -1.232) 2.506 3.143 ( -2.941 -1.698 0.299) 3.409 3.234 ( -1.874 -1.082 0.258) 2.179 3.362 ( -2.303 -1.330 -1.697) 3.155 3.536 ( -1.460 -0.843 -2.052) 2.656 3.601 ( -2.202 -1.271 5.279) 5.859 3.690 ( -0.722 -0.417 -0.579) 1.015 3.811 ( -2.925 -1.689 -2.551) 4.233 3.840 ( -2.341 -1.352 3.325) 4.285 3.885 ( -3.337 -1.926 -0.908) 3.959 3.986 ( -2.420 -1.397 0.617) 2.861 4.964 ( -2.431 -1.404 0.754) 2.907 5.031 ( -0.009 -0.005 1.043) 1.043 5.170 ( 4.602 2.657 6.021) 8.031 5.317 ( -2.065 -1.192 -10.187) 10.462 5.519 ( -3.833 -2.213 -0.654) 4.473 5.746 ( -0.942 -0.544 0.125) 1.094 5.916 ( -3.074 -1.775 -0.744) 3.626 5.972 ( -4.196 -2.423 0.082) 4.846 6.068 ( 0.183 0.106 3.302) 3.309 6.439 ( 1.421 0.820 -0.701) 1.784 6.505 ( 1.339 0.773 -0.184) 1.557 6.914 ( -0.890 -0.514 0.197) 1.046 6.975 ( 1.123 0.648 -0.921) 1.590 7.018 ( 1.573 0.908 0.891) 2.023 7.151 ( 2.427 1.401 0.205) 2.810 8.326 ( 0.439 0.253 -0.326) 0.603 8.495 ( -0.491 -0.283 0.286) 0.635 8.759 ( -1.570 -0.906 0.208) 1.825 9.048 ( 1.758 1.015 -0.091) 2.032 9.123 ( -2.317 -1.338 0.309) 2.693 9.173 ( -3.008 -1.737 -0.386) 3.495 9.203 ( 0.543 0.313 -0.375) 0.730 9.224 ( -1.604 -0.926 0.291) 1.874 9.328 ( -0.119 -0.069 -0.540) 0.557 9.430 ( 5.014 2.895 1.245) 5.922 9.483 ( 5.652 3.263 -0.716) 6.566 9.813 ( -0.502 -0.290 -0.031) 0.581 11.547 ( -1.642 -0.948 -0.709) 2.024 11.620 ( -0.285 -0.165 1.193) 1.238 11.737 ( -0.963 -0.556 -0.514) 1.224 14.635 ( 0.243 0.140 0.054) 0.286 14.818 ( 0.590 0.341 0.428) 0.804 14.867 ( -1.219 -0.704 0.577) 1.521 15.005 ( 1.050 0.606 -4.653) 4.808 15.087 ( -1.759 -1.016 3.927) 4.421 15.301 ( 0.242 0.140 -1.547) 1.572 15.440 ( 0.109 0.063 2.232) 2.236 15.611 ( -0.740 -0.427 0.246) 0.889 15.725 ( 1.348 0.778 -1.233) 1.986 ======================= Grid point 117 (22/36) ======================= q-point: (-0.30 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( -2.721 -1.571 0.245) 3.152 0.961 ( -3.345 -1.931 5.081) 6.382 1.060 ( -3.252 -1.877 -0.637) 3.808 1.187 ( -5.057 -2.920 -1.200) 5.962 1.233 ( -5.290 -3.054 -0.248) 6.113 1.312 ( -5.390 -3.112 -1.435) 6.387 1.504 ( -5.020 -2.898 -3.955) 7.018 1.525 ( -6.358 -3.671 -0.927) 7.400 1.625 ( -7.086 -4.091 -0.516) 8.198 1.780 ( -1.110 -0.641 -0.377) 1.336 1.873 ( -2.474 -1.428 -3.364) 4.413 1.899 ( -6.615 -3.819 1.509) 7.786 1.987 ( 4.497 2.596 -0.074) 5.193 2.021 ( 1.872 1.081 1.979) 2.931 2.120 ( 1.667 0.962 6.540) 6.817 2.197 ( -1.378 -0.795 -2.129) 2.657 2.294 ( -7.271 -4.198 0.463) 8.408 2.325 ( -0.210 -0.122 -2.976) 2.985 2.578 ( -4.573 -2.640 -2.427) 5.812 2.656 ( 1.339 0.773 1.729) 2.319 2.737 ( -5.189 -2.996 2.366) 6.442 2.904 ( -0.467 -0.270 2.950) 2.998 3.051 ( 0.676 0.390 -0.942) 1.223 3.108 ( 0.074 0.043 -1.458) 1.461 3.210 ( 0.083 0.048 -3.708) 3.709 3.288 ( -4.053 -2.340 1.166) 4.823 3.441 ( -4.904 -2.832 2.653) 6.254 3.583 ( -1.183 -0.683 0.315) 1.402 3.667 ( -1.090 -0.629 -0.748) 1.464 3.689 ( -5.612 -3.240 -2.462) 6.933 3.778 ( -3.529 -2.037 2.725) 4.902 3.847 ( -0.650 -0.375 0.013) 0.751 3.913 ( -3.614 -2.087 0.246) 4.180 4.910 ( -1.996 -1.153 1.344) 2.668 5.036 ( 0.438 0.253 0.495) 0.708 5.216 ( -1.967 -1.135 1.500) 2.721 5.322 ( 2.961 1.710 -4.630) 5.756 5.424 ( -3.342 -1.929 0.175) 3.863 5.696 ( -3.823 -2.207 0.075) 4.414 5.822 ( -4.731 -2.731 -0.187) 5.466 5.871 ( -4.567 -2.637 -2.570) 5.866 6.057 ( -1.302 -0.752 3.924) 4.203 6.498 ( 4.054 2.341 -0.028) 4.682 6.562 ( 3.888 2.245 -0.694) 4.543 6.895 ( -0.735 -0.424 0.144) 0.860 7.005 ( 1.423 0.821 -0.669) 1.774 7.063 ( 2.426 1.401 1.461) 3.159 7.209 ( 2.319 1.339 -0.396) 2.707 8.325 ( -0.738 -0.426 -1.236) 1.501 8.502 ( 1.306 0.754 1.858) 2.393 8.729 ( -0.999 -0.577 -0.650) 1.324 9.048 ( -2.739 -1.582 0.941) 3.300 9.075 ( -1.735 -1.002 -0.654) 2.108 9.108 ( -2.221 -1.282 -0.886) 2.713 9.194 ( 0.315 0.182 0.235) 0.433 9.240 ( 1.358 0.784 0.014) 1.569 9.325 ( 0.081 0.047 -0.110) 0.145 9.556 ( 5.685 3.282 0.645) 6.596 9.606 ( 5.129 2.961 -0.571) 5.950 9.799 ( -0.636 -0.367 0.013) 0.735 11.507 ( -1.790 -1.034 -1.155) 2.368 11.605 ( -0.999 -0.577 1.956) 2.271 11.704 ( -1.993 -1.150 -0.854) 2.454 14.645 ( 0.550 0.318 0.700) 0.945 14.819 ( -0.704 -0.407 -1.554) 1.754 14.834 ( -1.635 -0.944 0.895) 2.090 15.029 ( 0.840 0.485 -4.570) 4.672 15.057 ( -0.329 -0.190 5.366) 5.379 15.309 ( 0.464 0.268 -1.850) 1.926 15.440 ( -0.151 -0.087 2.051) 2.058 15.595 ( -0.694 -0.401 1.507) 1.707 15.756 ( 1.280 0.739 -2.456) 2.867 ======================= Grid point 118 (23/36) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( -7.027 -4.057 3.136) 8.699 0.876 ( -4.337 -2.504 5.922) 7.756 0.949 ( -7.152 -4.129 -0.608) 8.280 1.031 ( -10.055 -5.805 0.107) 11.611 1.088 ( -5.134 -2.964 -0.495) 5.949 1.176 ( -6.505 -3.756 0.573) 7.533 1.379 ( -6.607 -3.814 -1.179) 7.719 1.430 ( -4.550 -2.627 0.757) 5.308 1.447 ( -6.467 -3.734 -2.761) 7.962 1.690 ( -11.262 -6.502 -3.376) 13.435 1.732 ( -3.050 -1.761 -2.055) 4.077 1.788 ( -5.153 -2.975 -0.417) 5.964 1.988 ( -6.218 -3.590 4.812) 8.644 2.067 ( -5.582 -3.223 -2.076) 6.771 2.118 ( 4.870 2.811 2.514) 6.159 2.147 ( -4.675 -2.699 -0.750) 5.450 2.188 ( 1.512 0.873 1.985) 2.643 2.325 ( -1.625 -0.938 -6.284) 6.558 2.405 ( -5.547 -3.202 3.627) 7.361 2.599 ( -5.590 -3.227 -4.010) 7.599 2.675 ( -2.426 -1.401 2.626) 3.839 2.911 ( 1.626 0.939 1.862) 2.645 3.028 ( -4.334 -2.502 -3.958) 6.380 3.107 ( 0.655 0.378 4.373) 4.438 3.241 ( 1.386 0.800 -2.835) 3.255 3.271 ( 4.819 2.782 -0.044) 5.565 3.379 ( -0.750 -0.433 0.011) 0.866 3.529 ( -2.522 -1.456 2.181) 3.638 3.619 ( -3.949 -2.280 0.714) 4.616 3.632 ( 0.650 0.375 -2.311) 2.429 3.696 ( -3.267 -1.886 0.989) 3.899 3.803 ( -2.279 -1.316 1.383) 2.973 3.890 ( 0.920 0.531 -0.829) 1.347 4.893 ( 0.807 0.466 3.163) 3.298 5.049 ( 0.651 0.376 -0.079) 0.755 5.160 ( -2.270 -1.311 -1.708) 3.129 5.295 ( -3.170 -1.830 -1.757) 4.061 5.463 ( 4.128 2.384 1.666) 5.050 5.580 ( -6.299 -3.637 -0.763) 7.314 5.722 ( -4.009 -2.315 0.141) 4.632 5.778 ( -3.644 -2.104 -3.207) 5.290 6.007 ( -2.986 -1.724 4.071) 5.335 6.613 ( 5.808 3.353 1.153) 6.804 6.675 ( 5.821 3.361 -1.903) 6.986 6.881 ( -0.555 -0.320 0.072) 0.645 7.037 ( 1.494 0.863 1.335) 2.182 7.122 ( 2.637 1.522 0.160) 3.049 7.238 ( -0.042 -0.024 -0.726) 0.728 8.299 ( -1.287 -0.743 -2.035) 2.520 8.541 ( 1.661 0.959 5.051) 5.403 8.721 ( 0.480 0.277 -3.658) 3.700 8.979 ( -3.079 -1.778 0.990) 3.690 9.017 ( -2.793 -1.613 -2.004) 3.797 9.064 ( -2.019 -1.166 -0.240) 2.344 9.212 ( 0.548 0.317 2.366) 2.449 9.266 ( 0.991 0.572 -0.396) 1.210 9.336 ( 0.738 0.426 -1.189) 1.463 9.669 ( 4.276 2.469 0.274) 4.945 9.705 ( 3.664 2.115 -0.266) 4.239 9.788 ( -0.328 -0.189 0.008) 0.379 11.473 ( -1.208 -0.697 -1.250) 1.873 11.579 ( -1.257 -0.726 2.397) 2.802 11.652 ( -2.524 -1.457 -1.194) 3.149 14.655 ( 0.248 0.143 0.652) 0.712 14.786 ( -1.946 -1.124 -0.893) 2.418 14.795 ( -2.025 -1.169 -0.137) 2.342 15.032 ( 0.619 0.357 5.689) 5.733 15.101 ( 3.580 2.067 -3.464) 5.393 15.323 ( 0.723 0.417 -1.400) 1.630 15.434 ( -0.340 -0.196 2.227) 2.262 15.575 ( -1.250 -0.722 1.941) 2.419 15.770 ( -0.407 -0.235 -4.505) 4.529 ======================= Grid point 119 (24/36) ======================= q-point: (-0.10 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -10.693 -6.174 9.648) 15.670 0.699 ( -12.986 -7.497 8.406) 17.190 0.810 ( -3.903 -2.254 0.274) 4.515 0.848 ( -5.038 -2.909 -2.094) 6.183 0.954 ( -7.714 -4.454 -2.298) 9.199 0.999 ( -8.125 -4.691 -0.596) 9.401 1.200 ( -9.674 -5.585 13.313) 17.379 1.306 ( -3.246 -1.874 5.724) 6.842 1.365 ( -2.680 -1.547 -2.118) 3.750 1.441 ( -8.022 -4.632 -1.283) 9.352 1.666 ( -2.823 -1.630 9.399) 9.948 1.712 ( -0.929 -0.537 -15.025) 15.063 1.800 ( -6.211 -3.586 1.547) 7.337 1.965 ( -6.390 -3.689 -4.430) 8.606 2.083 ( -1.227 -0.709 -2.672) 3.024 2.141 ( -1.511 -0.873 -1.293) 2.172 2.190 ( -0.260 -0.150 -0.290) 0.417 2.245 ( -3.837 -2.215 -6.400) 7.784 2.420 ( 1.520 0.878 -1.037) 2.039 2.486 ( -2.859 -1.651 -3.016) 4.472 2.600 ( -3.057 -1.765 1.265) 3.749 2.963 ( 1.182 0.683 -0.713) 1.540 2.977 ( 1.960 1.131 2.899) 3.678 3.129 ( 1.616 0.933 3.117) 3.633 3.253 ( -0.878 -0.507 -0.208) 1.034 3.324 ( -1.382 -0.798 -1.979) 2.543 3.446 ( 5.271 3.043 -0.208) 6.090 3.521 ( -2.240 -1.293 1.240) 2.868 3.554 ( 4.245 2.451 4.559) 6.694 3.637 ( -2.049 -1.183 0.614) 2.444 3.680 ( 3.320 1.917 1.456) 4.100 3.786 ( 0.751 0.434 -0.856) 1.219 3.900 ( -0.756 -0.436 -1.972) 2.157 4.962 ( 5.597 3.231 7.195) 9.671 5.062 ( 0.924 0.534 -0.945) 1.426 5.119 ( -1.557 -0.899 -2.151) 2.803 5.255 ( -0.441 -0.254 -2.175) 2.234 5.418 ( -7.577 -4.375 -2.208) 9.023 5.548 ( 3.069 1.772 2.296) 4.222 5.653 ( -2.014 -1.163 0.627) 2.409 5.709 ( -2.662 -1.537 -2.870) 4.206 5.939 ( -2.739 -1.581 3.883) 5.008 6.729 ( 4.048 2.337 1.858) 5.030 6.791 ( 3.807 2.198 -2.827) 5.227 6.876 ( 0.237 0.137 0.083) 0.286 7.079 ( 2.530 1.461 2.531) 3.866 7.168 ( 0.886 0.512 -1.944) 2.197 7.206 ( -2.361 -1.363 0.184) 2.732 8.274 ( -0.935 -0.540 -2.603) 2.818 8.559 ( 0.012 0.007 8.391) 8.391 8.751 ( 1.816 1.048 -7.858) 8.133 8.923 ( -1.522 -0.878 1.426) 2.263 8.965 ( -1.802 -1.041 -2.199) 3.028 9.018 ( -2.115 -1.221 -0.338) 2.466 9.208 ( -0.611 -0.353 4.796) 4.848 9.285 ( 0.499 0.288 -2.118) 2.195 9.341 ( -0.550 -0.318 -1.601) 1.722 9.745 ( 2.522 1.456 0.184) 2.918 9.768 ( 1.948 1.125 0.061) 2.250 9.786 ( 0.245 0.141 -0.057) 0.288 11.454 ( -0.505 -0.291 -1.082) 1.229 11.553 ( -0.993 -0.573 2.401) 2.661 11.601 ( -1.783 -1.029 -1.332) 2.452 14.656 ( -0.036 -0.021 -0.046) 0.062 14.741 ( -2.746 -1.585 -0.116) 3.173 14.743 ( -1.731 -1.000 -0.542) 2.071 15.102 ( 6.777 3.913 8.879) 11.835 15.206 ( 5.662 3.269 -3.588) 7.458 15.337 ( 0.407 0.235 -0.406) 0.621 15.422 ( -0.865 -0.499 2.801) 2.973 15.534 ( -2.410 -1.391 0.279) 2.796 15.708 ( -6.260 -3.614 -7.370) 10.323 ======================= Grid point 121 (25/36) ======================= q-point: ( 0.10 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 4.022 7.713 5.335) 10.204 0.832 ( 2.481 6.508 5.785) 9.054 0.924 ( 4.263 9.118 1.876) 10.239 1.014 ( 2.886 7.663 -2.004) 8.430 1.061 ( 6.987 8.578 -0.780) 11.090 1.125 ( 4.923 6.730 0.528) 8.355 1.336 ( 0.330 5.752 -0.150) 5.763 1.346 ( 4.019 5.524 3.349) 7.608 1.452 ( 5.093 4.967 -3.640) 7.991 1.617 ( 5.761 10.832 -0.963) 12.307 1.714 ( 1.017 2.163 -4.844) 5.402 1.747 ( 2.706 4.740 0.772) 5.512 1.917 ( 3.484 10.167 4.472) 11.641 2.049 ( 2.143 4.495 1.401) 5.174 2.096 ( 0.730 -0.194 0.540) 0.928 2.160 ( -0.008 1.064 -4.184) 4.318 2.229 ( 3.285 0.007 0.369) 3.305 2.317 ( 3.124 1.912 -3.386) 4.988 2.399 ( -0.034 -0.508 0.984) 1.108 2.568 ( 4.036 8.641 -7.181) 11.938 2.676 ( 3.708 3.196 2.802) 5.640 2.897 ( -2.533 0.220 3.405) 4.250 2.979 ( -0.693 0.295 0.247) 0.793 3.148 ( 1.589 -1.663 1.086) 2.543 3.234 ( -1.621 -0.768 -3.995) 4.379 3.321 ( -1.383 -3.032 2.437) 4.129 3.363 ( -0.659 0.446 -0.749) 1.093 3.489 ( -1.889 -0.780 3.132) 3.739 3.573 ( -0.691 0.564 -1.114) 1.427 3.662 ( 3.659 3.373 1.938) 5.340 3.696 ( 1.364 2.289 -0.448) 2.702 3.806 ( 2.275 -0.679 -0.727) 2.483 3.889 ( -1.037 -0.130 -0.777) 1.302 4.910 ( -0.343 -2.698 3.862) 4.724 5.051 ( -0.749 0.313 0.171) 0.830 5.128 ( -0.220 1.411 -1.618) 2.158 5.297 ( 2.563 2.960 -2.260) 4.521 5.500 ( 0.409 -0.403 1.684) 1.779 5.530 ( 2.007 3.453 -1.136) 4.153 5.694 ( 1.658 3.458 0.347) 3.851 5.749 ( 1.108 3.384 -2.565) 4.389 5.990 ( 1.927 3.071 3.812) 5.260 6.621 ( -4.633 -7.687 0.606) 8.995 6.747 ( -1.509 -2.341 -1.475) 3.151 6.872 ( 0.225 -0.638 0.162) 0.696 7.024 ( -2.430 -1.749 2.217) 3.726 7.164 ( -0.073 -1.492 -0.686) 1.644 7.222 ( 0.019 0.148 -0.437) 0.461 8.295 ( 1.043 1.242 -2.485) 2.967 8.545 ( -1.341 -0.726 6.582) 6.756 8.728 ( -0.242 -1.751 -5.187) 5.480 8.960 ( 1.598 2.919 1.266) 3.560 9.001 ( 1.457 2.767 -2.200) 3.824 9.055 ( 1.500 2.115 -0.435) 2.629 9.205 ( -0.746 -0.416 3.096) 3.212 9.280 ( -0.105 -0.425 -0.363) 0.569 9.338 ( -0.461 -1.022 -1.708) 2.043 9.681 ( -2.693 -4.685 0.134) 5.406 9.753 ( -1.043 -1.406 0.080) 1.752 9.770 ( -0.146 -0.640 -0.149) 0.673 11.465 ( 0.528 1.003 -1.175) 1.633 11.575 ( 1.049 1.306 2.475) 2.989 11.634 ( 1.144 2.426 -1.336) 2.997 14.658 ( 0.228 -0.268 0.251) 0.432 14.777 ( 1.030 2.301 -0.680) 2.611 14.785 ( 1.866 2.031 -0.651) 2.834 14.995 ( -4.489 -1.526 6.642) 8.160 15.174 ( 1.788 -4.407 -4.420) 6.493 15.305 ( -2.146 -0.551 0.813) 2.360 15.455 ( 0.995 0.559 1.677) 2.028 15.554 ( 0.746 1.304 1.479) 2.108 15.764 ( 0.524 1.475 -5.038) 5.276 ======================= Grid point 122 (26/36) ======================= q-point: ( 0.20 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 5.529 5.264 2.918) 8.173 0.931 ( 3.291 4.136 3.411) 6.291 1.034 ( 1.670 4.946 0.648) 5.260 1.135 ( 4.179 5.210 -2.243) 7.046 1.204 ( 2.758 5.588 1.217) 6.349 1.314 ( 7.897 4.481 -1.664) 9.231 1.399 ( 1.118 6.485 0.740) 6.622 1.488 ( 5.931 5.108 -1.238) 7.925 1.580 ( 4.433 3.094 -5.867) 7.978 1.727 ( 2.240 2.501 0.820) 3.457 1.786 ( 3.884 3.435 -1.480) 5.392 1.868 ( 4.812 3.914 -1.377) 6.354 2.024 ( -1.562 -0.470 2.796) 3.237 2.040 ( -3.209 -3.248 2.479) 5.195 2.088 ( 1.416 3.800 3.861) 5.599 2.233 ( 2.827 -0.064 -2.447) 3.739 2.296 ( 1.737 1.368 -2.635) 3.440 2.357 ( 4.323 4.243 -0.050) 6.058 2.448 ( 1.527 2.677 -0.237) 3.091 2.709 ( -1.114 0.856 0.169) 1.415 2.746 ( 5.148 6.280 -3.704) 8.925 2.933 ( 3.094 -0.265 6.442) 7.151 2.981 ( 1.800 3.512 1.585) 4.253 3.097 ( -2.126 -0.877 -5.216) 5.700 3.221 ( -1.215 2.171 1.239) 2.779 3.295 ( -1.391 1.639 0.795) 2.292 3.416 ( 1.567 1.560 -0.578) 2.286 3.484 ( 4.802 0.216 -0.017) 4.807 3.587 ( 2.243 1.097 2.016) 3.209 3.727 ( 1.342 2.306 -1.550) 3.086 3.780 ( 2.754 2.924 -0.141) 4.019 3.851 ( 3.190 2.206 1.161) 4.049 3.881 ( 0.234 0.611 -1.074) 1.257 4.905 ( 1.212 0.055 1.325) 1.797 5.049 ( -0.055 0.614 -0.762) 0.980 5.141 ( -0.698 1.958 2.498) 3.250 5.360 ( 1.982 0.914 -3.033) 3.737 5.479 ( -0.486 -0.002 -1.998) 2.056 5.632 ( 4.680 3.272 0.330) 5.720 5.773 ( 3.396 3.674 0.216) 5.008 5.813 ( 2.352 3.672 -1.314) 4.554 6.046 ( 1.744 1.573 3.368) 4.106 6.473 ( -3.276 -7.257 0.114) 7.963 6.687 ( -5.539 2.348 -0.597) 6.046 6.876 ( 1.845 -1.969 -0.025) 2.698 6.982 ( -1.075 -1.036 0.819) 1.703 7.124 ( -2.919 -0.772 0.654) 3.090 7.210 ( -0.292 -2.476 -0.723) 2.595 8.328 ( 1.142 1.481 -2.195) 2.884 8.507 ( -2.034 -0.394 4.079) 4.575 8.718 ( 0.854 -1.161 -2.025) 2.485 9.018 ( 2.249 1.603 0.600) 2.826 9.062 ( 1.888 3.038 -1.295) 3.804 9.104 ( 1.973 2.141 -0.844) 3.032 9.180 ( -0.481 -1.420 1.149) 1.889 9.265 ( -1.788 0.186 0.705) 1.931 9.316 ( -0.244 -1.597 -0.643) 1.739 9.574 ( -3.672 -6.154 0.221) 7.170 9.695 ( -4.856 0.043 -0.176) 4.860 9.776 ( 1.639 -1.554 -0.120) 2.262 11.492 ( 1.248 1.518 -1.160) 2.282 11.605 ( 0.912 1.139 2.150) 2.598 11.679 ( 1.669 1.802 -1.045) 2.669 14.657 ( 0.160 -0.704 0.115) 0.731 14.801 ( -0.208 0.995 -0.357) 1.077 14.837 ( 2.133 1.454 -0.878) 2.727 14.943 ( -1.716 1.290 4.281) 4.789 15.173 ( 1.646 -2.316 -5.318) 6.029 15.269 ( -1.392 -0.169 2.097) 2.522 15.459 ( -1.229 1.394 1.868) 2.635 15.582 ( 2.131 -0.873 0.878) 2.465 15.759 ( -1.146 -0.653 -2.579) 2.897 ======================= Grid point 123 (27/36) ======================= q-point: ( 0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 0.964 4.107 -0.056) 4.219 1.022 ( 1.674 4.396 1.493) 4.935 1.112 ( 3.407 2.530 1.837) 4.624 1.224 ( 2.472 1.668 -3.556) 4.641 1.275 ( 0.766 2.557 -0.106) 2.671 1.419 ( 2.448 1.684 -5.313) 6.088 1.512 ( 5.171 3.393 2.434) 6.646 1.636 ( 3.520 4.413 -0.929) 5.721 1.656 ( 3.291 3.238 0.499) 4.644 1.781 ( 2.883 -1.372 -0.881) 3.312 1.875 ( 2.962 1.310 -0.129) 3.242 1.910 ( -1.282 -0.846 1.794) 2.362 1.966 ( -1.733 -2.689 1.229) 3.427 2.011 ( 3.370 1.245 -2.283) 4.257 2.134 ( -0.385 0.933 3.731) 3.865 2.205 ( -3.003 -0.806 -0.573) 3.162 2.326 ( 2.061 -0.478 1.096) 2.382 2.426 ( -2.839 2.421 -4.878) 6.141 2.530 ( 3.485 2.710 1.898) 4.805 2.669 ( -1.932 0.713 -0.148) 2.065 2.814 ( 2.302 -1.453 -0.473) 2.763 2.956 ( 0.716 -3.231 0.810) 3.407 3.057 ( -0.003 6.097 0.140) 6.098 3.152 ( 1.938 4.921 -2.093) 5.688 3.226 ( -0.077 5.292 0.868) 5.363 3.320 ( 1.534 3.116 0.366) 3.492 3.441 ( 1.827 1.100 1.885) 2.846 3.597 ( 5.833 -2.483 0.415) 6.353 3.652 ( 3.945 1.633 2.053) 4.737 3.761 ( 1.051 0.185 -3.033) 3.215 3.834 ( 0.542 2.706 1.879) 3.338 3.902 ( 1.732 2.523 -1.279) 3.317 3.950 ( 3.948 2.345 0.368) 4.606 4.943 ( 2.192 1.213 0.999) 2.697 5.052 ( -0.109 -0.223 -1.164) 1.190 5.128 ( -2.283 0.679 5.458) 5.955 5.377 ( 1.265 -2.201 -8.140) 8.527 5.502 ( 0.509 4.262 0.137) 4.295 5.726 ( 3.535 0.567 -1.153) 3.762 5.861 ( 3.209 2.194 0.300) 3.899 5.903 ( 4.295 3.625 0.645) 5.657 6.072 ( 0.623 -0.361 2.723) 2.817 6.399 ( 0.580 -2.832 -0.072) 2.892 6.613 ( -6.995 4.149 -0.224) 8.136 6.896 ( 2.642 -1.813 -0.038) 3.204 6.963 ( -0.427 -0.447 -0.636) 0.887 7.067 ( -3.284 0.151 1.003) 3.437 7.167 ( -1.494 -2.751 -0.093) 3.132 8.351 ( -0.666 1.877 -1.119) 2.285 8.487 ( -0.155 0.707 1.758) 1.901 8.734 ( 2.019 -0.744 -0.564) 2.225 9.061 ( 1.286 -0.665 0.057) 1.449 9.073 ( -0.238 -1.013 0.014) 1.041 9.162 ( 2.281 1.162 -0.449) 2.599 9.203 ( 1.792 2.531 -0.685) 3.176 9.233 ( -1.399 0.887 0.324) 1.688 9.302 ( 0.135 -1.165 0.467) 1.262 9.450 ( -3.614 -5.922 0.465) 6.953 9.595 ( -7.028 0.294 -0.314) 7.042 9.790 ( 1.729 -1.660 -0.126) 2.400 11.534 ( 1.617 1.783 -0.976) 2.597 11.624 ( 0.131 0.730 1.582) 1.747 11.718 ( 1.423 0.656 -0.647) 1.696 14.649 ( -0.134 -1.013 -0.732) 1.256 14.799 ( -0.633 0.711 1.721) 1.967 14.878 ( 1.249 0.884 -0.221) 1.546 14.950 ( 0.111 2.181 0.725) 2.301 15.167 ( -0.219 -1.728 -3.741) 4.127 15.264 ( 0.710 0.182 1.243) 1.443 15.450 ( -1.263 1.249 2.509) 3.075 15.605 ( 1.835 -1.184 -0.338) 2.210 15.725 ( -1.468 -1.169 -1.115) 2.183 ======================= Grid point 124 (28/36) ======================= q-point: ( 0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -1.487 3.547 -1.230) 4.038 1.068 ( -0.343 2.821 0.280) 2.856 1.174 ( 1.607 0.961 1.643) 2.491 1.256 ( 0.312 0.097 -2.536) 2.557 1.299 ( -0.270 3.067 -1.523) 3.435 1.448 ( 0.133 -0.310 -3.784) 3.799 1.589 ( 1.522 1.339 2.969) 3.595 1.684 ( 2.217 -1.135 -0.573) 2.556 1.746 ( 2.383 1.237 1.215) 2.947 1.790 ( 0.003 -0.938 -0.215) 0.962 1.880 ( 2.089 -2.572 0.189) 3.319 1.932 ( 1.256 -0.967 -0.327) 1.618 1.963 ( 2.062 0.514 0.248) 2.140 2.065 ( 0.616 -0.100 -2.588) 2.662 2.098 ( -2.260 0.399 3.528) 4.209 2.158 ( -2.324 0.469 0.586) 2.442 2.344 ( 0.393 0.039 1.804) 1.847 2.422 ( 0.978 0.861 -2.519) 2.836 2.501 ( -3.608 -0.712 -2.087) 4.229 2.706 ( 2.124 0.925 1.874) 2.980 2.849 ( 2.048 -0.830 -0.689) 2.315 2.933 ( -1.402 1.018 0.631) 1.843 3.050 ( -3.674 2.703 -1.950) 4.961 3.193 ( -0.899 3.712 1.349) 4.050 3.310 ( 0.270 5.719 1.516) 5.923 3.369 ( 1.172 1.037 -2.392) 2.858 3.494 ( 2.052 1.117 0.731) 2.448 3.629 ( 3.246 -3.616 1.511) 5.089 3.728 ( -0.532 -2.718 0.955) 2.930 3.758 ( 3.177 1.415 0.288) 3.490 3.861 ( 0.009 1.890 -0.079) 1.891 3.951 ( 0.557 1.393 -0.907) 1.753 4.016 ( 1.714 0.544 0.834) 1.983 4.992 ( 1.791 1.500 0.918) 2.510 5.035 ( -0.691 -1.501 -0.239) 1.670 5.097 ( -1.076 -0.146 5.028) 5.144 5.369 ( -0.439 -0.866 -9.312) 9.362 5.555 ( 1.114 2.510 0.869) 2.881 5.754 ( 0.528 -0.899 -1.749) 2.036 5.919 ( 2.178 0.221 0.370) 2.220 6.004 ( 3.808 1.850 1.471) 4.481 6.060 ( -0.869 -1.715 2.167) 2.897 6.427 ( 1.935 2.518 -0.222) 3.184 6.535 ( -5.367 1.988 -0.161) 5.725 6.925 ( 2.213 -0.979 0.036) 2.420 6.953 ( -0.754 -0.069 -0.962) 1.224 7.026 ( -2.204 1.142 0.493) 2.531 7.123 ( -0.904 -1.142 0.492) 1.537 8.348 ( -1.783 2.550 -0.080) 3.112 8.505 ( 0.434 1.133 0.167) 1.225 8.760 ( 1.892 -1.481 0.069) 2.404 9.025 ( -0.948 -1.573 -0.573) 1.924 9.113 ( 3.710 -0.820 0.593) 3.845 9.174 ( -1.723 -1.672 -0.014) 2.401 9.201 ( 0.982 -0.633 -0.279) 1.201 9.271 ( 1.206 -1.004 -0.097) 1.573 9.330 ( 1.546 4.133 -0.211) 4.417 9.362 ( -1.363 -0.963 0.776) 1.840 9.477 ( -6.927 0.423 -0.309) 6.947 9.799 ( 1.382 -1.903 -0.101) 2.354 11.571 ( 0.656 1.302 -0.599) 1.576 11.626 ( -0.355 0.448 0.996) 1.148 11.738 ( 0.775 -0.357 -0.416) 0.950 14.636 ( -0.192 -0.870 -1.149) 1.454 14.802 ( 0.056 0.953 2.964) 3.114 14.893 ( -0.160 0.377 0.365) 0.549 14.978 ( 0.571 2.124 -2.366) 3.231 15.139 ( -1.112 -1.493 -0.953) 2.091 15.282 ( 1.020 -0.177 -0.177) 1.050 15.445 ( -0.620 1.071 2.851) 3.108 15.618 ( 0.794 -1.110 -1.278) 1.870 15.698 ( -0.273 -0.914 -0.243) 0.984 ======================= Grid point 125 (29/36) ======================= q-point: (-0.50 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( -2.710 3.077 -0.766) 4.172 1.059 ( -2.629 0.536 0.629) 2.756 1.179 ( -2.338 1.176 0.465) 2.658 1.251 ( -0.024 -1.230 -1.098) 1.649 1.320 ( -0.986 2.287 -2.637) 3.628 1.426 ( -1.713 -1.144 -2.260) 3.058 1.618 ( 0.439 0.828 1.177) 1.505 1.667 ( -1.132 -3.674 -0.165) 3.848 1.759 ( 0.556 -1.905 1.012) 2.228 1.788 ( -0.948 0.136 -0.540) 1.100 1.892 ( 1.129 -2.703 -0.214) 2.937 1.927 ( 0.863 -1.755 0.442) 2.004 1.968 ( -1.200 -0.753 -1.477) 2.047 2.032 ( -2.602 -0.568 0.833) 2.791 2.107 ( 0.673 2.657 3.704) 4.608 2.162 ( 1.895 0.308 -1.281) 2.308 2.342 ( -0.716 0.560 1.499) 1.753 2.422 ( -1.963 -0.698 -2.114) 2.968 2.506 ( 3.588 2.789 -2.206) 5.051 2.724 ( -0.453 -0.931 0.947) 1.403 2.835 ( -1.440 -1.823 0.242) 2.336 2.904 ( -2.270 -0.640 1.419) 2.752 3.063 ( -0.048 6.017 -2.133) 6.384 3.189 ( -3.462 2.451 1.405) 4.468 3.317 ( -4.489 3.542 1.178) 5.838 3.372 ( -0.823 -1.050 -2.154) 2.534 3.513 ( 0.604 -1.921 -0.778) 2.159 3.642 ( 1.905 -3.911 -0.056) 4.350 3.655 ( -2.407 -2.215 4.133) 5.271 3.822 ( 0.856 -0.129 -2.088) 2.260 3.862 ( -1.300 0.708 1.000) 1.786 3.931 ( -2.918 -1.081 -0.011) 3.112 4.012 ( -1.700 -0.599 0.812) 1.976 4.988 ( -1.940 -1.223 0.928) 2.474 5.037 ( 0.443 0.674 -0.180) 0.827 5.114 ( 3.409 0.752 5.207) 6.269 5.343 ( -1.934 -0.518 -8.704) 8.931 5.566 ( -1.960 0.514 0.065) 2.027 5.744 ( -0.275 -1.294 -0.857) 1.576 5.930 ( -0.398 -1.515 -0.755) 1.739 6.008 ( -2.898 -2.412 1.214) 3.961 6.055 ( 1.356 -0.035 2.727) 3.046 6.430 ( -2.791 -0.431 -0.372) 2.849 6.538 ( 1.160 5.735 -0.312) 5.859 6.927 ( -0.914 -2.101 -0.085) 2.293 6.951 ( 1.073 0.363 -0.810) 1.393 7.023 ( -0.069 2.353 0.608) 2.431 7.124 ( 1.447 0.268 0.452) 1.540 8.348 ( -1.374 2.803 -0.066) 3.122 8.507 ( -0.921 0.263 0.033) 0.959 8.757 ( 0.074 -2.435 0.228) 2.447 9.023 ( 1.638 0.068 -0.445) 1.699 9.116 ( -0.782 -3.744 0.341) 3.840 9.178 ( 3.035 0.185 -0.083) 3.042 9.196 ( -0.869 -0.635 -0.128) 1.084 9.268 ( -0.970 -1.190 0.005) 1.535 9.321 ( -1.031 0.683 0.393) 1.298 9.380 ( -0.485 -0.084 -0.228) 0.543 9.472 ( 3.180 6.738 -0.055) 7.450 9.798 ( 0.875 -2.176 -0.055) 2.346 11.569 ( -1.517 -0.013 -0.436) 1.579 11.627 ( -0.231 0.644 0.858) 1.098 11.738 ( 0.005 -0.867 -0.439) 0.972 14.630 ( 0.239 -0.384 -0.701) 0.834 14.816 ( 0.441 0.869 2.484) 2.669 14.883 ( -1.168 -0.101 0.102) 1.177 15.004 ( 0.261 1.571 -3.833) 4.151 15.105 ( -1.328 -1.027 1.429) 2.205 15.291 ( 0.599 -0.644 -0.752) 1.157 15.450 ( -0.247 1.269 2.738) 3.028 15.608 ( -0.261 -1.549 -0.868) 1.794 15.704 ( 1.457 -0.096 -0.586) 1.573 ======================= Grid point 126 (30/36) ======================= q-point: (-0.40 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -3.730 2.728 -0.831) 4.695 0.997 ( -3.764 -1.557 3.746) 5.534 1.129 ( -4.755 1.317 -0.856) 5.008 1.212 ( -2.391 -3.020 -0.455) 3.879 1.308 ( -2.542 1.105 -2.851) 3.976 1.364 ( -4.216 -1.754 -1.135) 4.706 1.563 ( -3.877 -3.991 -1.112) 5.674 1.601 ( -5.858 -0.690 -0.154) 5.900 1.714 ( -6.538 -1.856 -1.491) 6.957 1.763 ( 1.377 -1.254 -0.672) 1.980 1.873 ( 0.444 -2.712 0.292) 2.764 1.945 ( -0.531 -1.229 0.728) 1.524 1.957 ( -0.039 0.199 -0.594) 0.628 1.987 ( 1.535 0.382 0.566) 1.680 2.132 ( -0.678 1.567 4.235) 4.566 2.199 ( 1.384 0.189 -0.459) 1.470 2.331 ( -0.930 -0.098 0.849) 1.263 2.376 ( -4.393 0.427 -2.226) 4.943 2.594 ( 1.326 0.855 -2.190) 2.699 2.673 ( -2.389 1.029 -0.441) 2.638 2.785 ( -1.846 -2.363 1.998) 3.603 2.887 ( 0.955 -1.064 3.072) 3.389 3.103 ( -5.249 3.759 -0.923) 6.522 3.129 ( -2.062 1.251 -1.302) 2.741 3.265 ( -4.029 3.142 -1.761) 5.404 3.325 ( -2.820 -1.807 0.435) 3.377 3.470 ( -2.130 -4.132 0.683) 4.699 3.583 ( -2.027 -4.515 0.662) 4.993 3.648 ( 0.740 -1.422 2.098) 2.641 3.767 ( -4.893 -1.727 -3.534) 6.278 3.821 ( -2.770 -0.406 4.079) 4.947 3.881 ( -2.865 1.009 -1.126) 3.240 3.957 ( -3.597 -1.662 0.098) 3.964 4.937 ( -2.456 -1.230 1.057) 2.943 5.043 ( -0.252 0.908 0.098) 0.947 5.197 ( 3.692 -0.107 6.362) 7.356 5.305 ( -0.923 0.288 -9.261) 9.311 5.507 ( -5.349 1.035 -0.076) 5.449 5.715 ( -1.469 -2.457 -0.160) 2.867 5.874 ( -3.884 -2.163 -0.622) 4.488 5.922 ( -4.279 -2.378 -1.192) 5.038 6.064 ( 0.039 -0.329 3.681) 3.696 6.405 ( 2.310 -2.242 -0.392) 3.243 6.617 ( -0.192 8.144 -0.427) 8.157 6.887 ( -0.417 -2.886 0.408) 2.944 6.976 ( 1.747 -0.338 -1.406) 2.267 7.060 ( 1.114 3.123 1.492) 3.636 7.166 ( 3.057 -0.064 -0.063) 3.058 8.347 ( -1.558 1.508 -0.849) 2.329 8.497 ( -0.016 0.396 1.202) 1.266 8.728 ( -0.544 -1.998 -0.289) 2.091 9.059 ( 0.377 -0.677 0.224) 0.806 9.076 ( 0.434 -1.255 -0.171) 1.339 9.153 ( -2.861 -0.797 0.065) 2.971 9.201 ( -2.406 -0.242 -0.458) 2.461 9.238 ( 0.494 1.486 -0.021) 1.566 9.313 ( 0.492 -1.231 -0.210) 1.343 9.448 ( 6.932 0.217 0.612) 6.962 9.595 ( 3.306 6.387 -0.284) 7.197 9.788 ( 0.515 -2.310 -0.009) 2.366 11.533 ( -2.209 -0.494 -0.923) 2.444 11.622 ( -1.010 0.305 1.617) 1.931 11.721 ( -1.108 -0.973 -0.738) 1.649 14.636 ( 0.667 0.060 0.050) 0.672 14.827 ( 0.053 0.330 0.980) 1.035 14.855 ( -1.814 -0.342 -0.361) 1.881 15.011 ( -0.135 -0.748 -1.776) 1.932 15.085 ( -0.880 1.414 0.987) 1.936 15.293 ( 0.678 -0.999 -0.966) 1.546 15.458 ( -0.570 1.681 2.408) 2.992 15.588 ( -0.053 -1.797 0.181) 1.807 15.735 ( 1.862 0.294 -1.452) 2.379 ======================= Grid point 127 (31/36) ======================= q-point: (-0.30 0.10 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -7.456 -2.351 2.515) 8.213 0.930 ( -3.971 -0.435 3.652) 5.412 1.051 ( -5.335 -0.246 0.350) 5.352 1.128 ( -4.836 -1.004 -1.923) 5.300 1.229 ( -8.897 0.941 0.544) 8.964 1.255 ( -6.496 -1.520 -0.378) 6.682 1.460 ( -5.258 -2.599 -0.084) 5.865 1.473 ( -6.526 -1.453 -1.928) 6.959 1.558 ( -8.476 -1.520 -4.241) 9.599 1.752 ( -1.343 -1.552 -1.457) 2.517 1.801 ( -5.815 -4.120 -1.700) 7.326 1.856 ( -5.539 -0.931 -1.488) 5.811 2.036 ( 5.032 0.811 3.006) 5.917 2.040 ( 0.958 1.330 1.481) 2.209 2.115 ( -1.698 -2.207 5.444) 6.115 2.193 ( -2.918 1.100 -1.993) 3.701 2.257 ( -7.524 1.665 0.416) 7.718 2.325 ( -0.071 0.364 -1.576) 1.619 2.505 ( -7.107 -4.204 -2.377) 8.593 2.696 ( -1.794 2.660 2.017) 3.789 2.722 ( -5.479 0.983 -1.250) 5.705 2.894 ( 0.277 0.085 4.416) 4.425 3.029 ( -1.824 -2.686 -0.987) 3.394 3.120 ( 0.393 -0.550 -3.951) 4.008 3.226 ( -3.215 0.247 -0.015) 3.224 3.291 ( -1.126 3.676 1.994) 4.331 3.393 ( -2.276 -1.481 0.003) 2.715 3.515 ( -0.616 -4.625 -0.961) 4.764 3.606 ( -1.578 -3.501 1.796) 4.240 3.707 ( -3.497 2.570 -1.995) 4.776 3.765 ( -3.968 0.212 1.358) 4.200 3.840 ( -3.530 -0.351 1.056) 3.701 3.886 ( -1.147 -0.582 -0.731) 1.479 4.896 ( -1.103 -0.206 1.481) 1.858 5.050 ( 0.046 0.649 -0.155) 0.669 5.176 ( -2.345 -2.304 1.075) 3.459 5.342 ( 0.091 0.776 -3.404) 3.493 5.448 ( -1.427 2.967 0.586) 3.343 5.640 ( -4.368 -2.770 -0.265) 5.179 5.778 ( -4.872 -1.515 -0.044) 5.102 5.828 ( -4.414 -1.678 -2.536) 5.359 6.043 ( -2.153 -0.426 3.775) 4.367 6.476 ( 7.937 -1.161 -0.052) 8.022 6.689 ( 0.596 6.051 -0.703) 6.121 6.867 ( 0.842 -2.021 0.514) 2.249 6.999 ( 1.885 -1.105 -0.182) 2.193 7.115 ( 1.737 3.003 1.162) 3.659 7.211 ( 2.388 -0.962 -0.714) 2.671 8.323 ( -1.937 0.173 -1.777) 2.635 8.519 ( 1.644 0.572 3.461) 3.874 8.710 ( 0.303 -0.776 -1.839) 2.019 9.017 ( -2.550 -1.047 0.624) 2.827 9.062 ( -3.383 -0.147 -1.309) 3.631 9.099 ( -2.745 -0.084 -0.336) 2.767 9.185 ( 1.635 -0.706 0.693) 1.911 9.267 ( 0.533 1.403 0.603) 1.618 9.316 ( 1.289 -0.738 -0.702) 1.643 9.574 ( 7.228 0.122 0.238) 7.233 9.695 ( 2.407 4.297 -0.223) 4.930 9.774 ( 0.528 -2.115 0.002) 2.180 11.493 ( -1.894 -0.383 -1.228) 2.289 11.602 ( -1.572 0.115 2.271) 2.764 11.683 ( -2.304 -0.825 -1.103) 2.684 14.650 ( 0.602 0.243 0.508) 0.824 14.816 ( -1.429 -0.863 0.461) 1.732 14.820 ( -2.090 0.529 -1.440) 2.593 14.993 ( 0.595 -2.741 3.276) 4.312 15.108 ( 0.551 3.713 -2.686) 4.616 15.296 ( 1.144 -1.377 -0.404) 1.835 15.461 ( -1.019 1.698 1.990) 2.807 15.572 ( -0.058 -1.419 1.128) 1.814 15.764 ( 1.149 0.097 -2.724) 2.958 ======================= Grid point 132 (32/36) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 1.730 4.796 3.158) 5.998 1.013 ( 5.000 4.044 -0.910) 6.495 1.116 ( 0.113 4.792 1.301) 4.967 1.201 ( 2.786 2.035 -3.721) 5.075 1.298 ( 0.130 3.651 0.760) 3.732 1.377 ( 4.678 2.736 -3.164) 6.276 1.503 ( 0.099 3.858 0.247) 3.867 1.609 ( 4.749 5.710 1.847) 7.653 1.675 ( 1.473 6.454 -3.884) 7.675 1.742 ( -0.383 -0.176 -0.953) 1.041 1.842 ( 0.815 0.159 -1.075) 1.359 1.918 ( -0.035 0.824 2.126) 2.281 1.973 ( -1.407 -2.614 -0.659) 3.041 1.989 ( -0.081 -0.049 -0.364) 0.376 2.142 ( 0.286 0.683 3.025) 3.114 2.211 ( 0.152 -1.481 1.253) 1.946 2.315 ( -0.265 0.986 -0.192) 1.039 2.434 ( 5.254 1.184 2.149) 5.798 2.548 ( -1.255 6.620 -4.712) 8.222 2.708 ( -0.615 -0.437 0.467) 0.887 2.762 ( 0.726 -1.591 -1.169) 2.104 2.899 ( 1.463 -2.485 3.577) 4.595 3.114 ( 2.763 8.671 -0.264) 9.104 3.157 ( 3.272 5.096 -3.107) 6.806 3.294 ( 0.501 3.902 0.846) 4.024 3.328 ( 0.795 1.640 2.851) 3.383 3.437 ( 1.868 0.462 -2.323) 3.017 3.485 ( -0.258 1.088 -1.213) 1.650 3.631 ( 1.327 2.755 5.713) 6.480 3.757 ( 0.302 0.807 -3.849) 3.945 3.829 ( 2.995 2.906 2.027) 4.639 3.902 ( 1.849 1.941 0.689) 2.767 3.928 ( 1.513 4.026 -1.225) 4.472 4.925 ( 1.340 1.887 1.032) 2.534 5.053 ( -0.049 -0.199 -0.942) 0.964 5.173 ( -2.313 0.038 5.591) 6.050 5.331 ( 1.580 -1.631 -7.662) 7.991 5.529 ( 2.080 3.625 1.133) 4.331 5.683 ( 1.691 2.135 -1.439) 3.080 5.846 ( 1.588 3.515 -0.349) 3.873 5.891 ( 1.721 4.284 -0.742) 4.676 6.062 ( 0.256 -0.026 3.349) 3.359 6.380 ( -1.109 -1.630 -0.244) 1.987 6.739 ( 0.641 1.866 -0.593) 2.061 6.822 ( -0.921 -2.548 0.623) 2.780 6.969 ( -0.606 -0.377 -1.423) 1.592 7.107 ( -0.450 -1.273 2.357) 2.717 7.156 ( -1.554 -2.613 -0.941) 3.182 8.366 ( 1.580 2.424 -1.481) 3.250 8.500 ( -0.622 -0.303 2.438) 2.534 8.705 ( 0.213 -0.064 -0.916) 0.942 9.039 ( 0.439 0.749 0.188) 0.888 9.078 ( -1.263 -2.262 -0.593) 2.657 9.143 ( 1.527 2.271 0.535) 2.788 9.200 ( 2.015 3.347 -0.784) 3.985 9.258 ( -1.077 -1.669 0.572) 2.066 9.291 ( -0.294 0.162 -0.354) 0.488 9.451 ( -3.444 -6.101 0.450) 7.020 9.683 ( -1.326 -2.126 -0.237) 2.517 9.741 ( -0.546 -1.253 -0.022) 1.367 11.529 ( 1.266 2.127 -1.051) 2.689 11.627 ( 0.635 1.009 1.972) 2.305 11.708 ( 0.532 1.078 -0.973) 1.547 14.640 ( -0.103 -0.932 -0.396) 1.018 14.819 ( -0.749 0.703 1.958) 2.211 14.863 ( 1.710 1.248 -1.093) 2.383 14.980 ( -0.881 2.290 1.612) 2.936 15.132 ( 2.026 -1.896 -3.979) 4.851 15.270 ( -1.097 0.193 1.013) 1.505 15.481 ( -0.171 0.590 3.352) 3.408 15.566 ( 0.642 -0.366 -1.155) 1.371 15.735 ( -1.268 -1.642 -1.253) 2.424 ======================= Grid point 133 (33/36) ======================= q-point: ( 0.30 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 0.682 3.449 -1.022) 3.661 1.107 ( 1.058 3.496 0.865) 3.753 1.160 ( 0.608 2.536 0.664) 2.691 1.245 ( 1.156 0.433 -3.343) 3.563 1.341 ( 0.517 4.402 -0.032) 4.432 1.444 ( 0.760 1.201 -3.639) 3.906 1.555 ( 3.428 1.690 1.379) 4.063 1.676 ( -0.797 0.712 1.332) 1.707 1.727 ( 0.519 1.945 -0.150) 2.018 1.766 ( 1.842 0.342 -0.023) 1.874 1.826 ( 1.235 -3.630 -0.442) 3.860 1.892 ( -0.025 -3.638 -0.553) 3.680 1.952 ( 0.378 1.763 0.432) 1.854 2.050 ( 1.814 2.088 -2.499) 3.728 2.110 ( -1.341 -2.846 0.220) 3.154 2.204 ( -0.887 0.849 3.406) 3.620 2.322 ( 0.917 0.275 2.947) 3.099 2.445 ( -1.379 -0.457 -0.576) 1.563 2.548 ( -2.854 -0.893 -3.506) 4.608 2.694 ( -0.109 0.567 0.788) 0.977 2.802 ( 2.079 -0.904 -1.751) 2.864 2.928 ( 3.441 3.274 1.336) 4.934 3.176 ( -4.180 5.514 0.596) 6.945 3.264 ( -0.239 6.346 0.962) 6.423 3.333 ( 1.375 4.346 -0.473) 4.583 3.381 ( 1.586 3.202 0.355) 3.591 3.456 ( 3.103 -0.217 -0.990) 3.264 3.525 ( 3.140 -3.419 -1.437) 4.859 3.671 ( 2.424 -0.853 3.705) 4.509 3.759 ( -0.838 0.472 -1.248) 1.576 3.887 ( 0.270 2.912 1.518) 3.295 3.958 ( 1.768 2.182 -0.018) 2.808 3.982 ( 1.976 1.211 -0.313) 2.338 4.972 ( 1.959 1.632 1.290) 2.857 5.037 ( -1.038 -1.111 -0.376) 1.567 5.117 ( -2.143 -2.122 3.234) 4.422 5.357 ( 1.280 0.319 -6.849) 6.975 5.574 ( 0.137 2.722 2.490) 3.692 5.726 ( 1.685 -0.291 -3.447) 3.848 5.890 ( 1.321 0.674 -0.427) 1.543 5.968 ( 2.848 2.910 0.701) 4.132 6.054 ( -0.322 -1.196 3.036) 3.279 6.414 ( 3.090 4.328 -0.065) 5.318 6.684 ( -8.331 2.648 -0.240) 8.745 6.836 ( 4.814 -4.453 -0.198) 6.560 6.968 ( -0.112 0.857 -1.579) 1.800 7.078 ( -2.123 0.678 1.391) 2.627 7.121 ( -0.289 -1.579 0.316) 1.636 8.410 ( -0.752 4.204 -0.559) 4.307 8.504 ( 0.950 0.867 0.978) 1.616 8.710 ( 1.203 -1.902 -0.337) 2.276 9.025 ( -1.203 -2.154 -0.464) 2.511 9.056 ( 1.594 -0.689 0.097) 1.739 9.178 ( -0.943 -2.637 -0.214) 2.809 9.196 ( -0.858 0.127 0.898) 1.249 9.247 ( 0.883 -0.256 -0.464) 1.030 9.346 ( 2.469 5.601 -0.514) 6.143 9.361 ( -1.301 -2.920 0.735) 3.280 9.603 ( -6.535 0.305 -0.133) 6.543 9.738 ( 2.358 -3.685 -0.084) 4.376 11.571 ( 1.226 1.961 -0.756) 2.433 11.639 ( -0.267 0.843 1.501) 1.742 11.720 ( 0.576 -0.431 -0.770) 1.054 14.629 ( -0.118 -0.926 -1.359) 1.648 14.814 ( -0.433 0.780 4.116) 4.211 14.895 ( 0.731 0.783 -0.433) 1.155 14.999 ( -0.019 2.731 -1.261) 3.008 15.131 ( 0.160 -1.924 -3.683) 4.158 15.266 ( 0.363 -0.038 1.347) 1.396 15.474 ( -1.223 0.976 3.893) 4.196 15.584 ( 1.713 -0.763 -2.247) 2.927 15.697 ( -1.120 -1.638 -0.354) 2.016 ======================= Grid point 134 (34/36) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 152 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.052 ( -1.700 2.730 -1.147) 3.415 1.120 ( -2.899 2.321 -0.538) 3.753 1.193 ( 1.716 1.287 1.359) 2.539 1.248 ( -0.288 -1.266 -2.360) 2.693 1.380 ( -1.942 4.349 -1.363) 4.954 1.445 ( -1.068 0.863 -2.586) 2.928 1.625 ( 0.246 0.151 1.410) 1.439 1.645 ( -0.108 -0.086 0.279) 0.311 1.730 ( 0.816 -1.800 0.804) 2.134 1.786 ( 0.627 -0.272 -0.152) 0.700 1.829 ( 2.605 -2.845 0.905) 3.962 1.877 ( 1.359 -3.957 -0.033) 4.184 1.966 ( 0.155 -0.032 -1.519) 1.527 2.050 ( 0.515 -1.062 -1.741) 2.103 2.109 ( 0.709 -0.439 -3.182) 3.289 2.184 ( -3.110 3.197 5.193) 6.846 2.350 ( 0.964 -0.032 5.977) 6.054 2.421 ( 0.299 -0.892 -0.032) 0.941 2.508 ( -0.873 1.281 -6.323) 6.510 2.706 ( 1.051 -0.272 1.187) 1.609 2.797 ( 1.168 -3.487 -2.138) 4.254 3.002 ( -3.812 4.915 2.134) 6.576 3.141 ( -2.679 5.676 -0.557) 6.302 3.291 ( -2.786 5.304 2.468) 6.480 3.378 ( -0.160 2.121 -1.600) 2.661 3.415 ( -2.136 2.764 -0.073) 3.494 3.497 ( -0.061 -0.917 -1.501) 1.760 3.524 ( 3.937 -6.057 0.238) 7.228 3.663 ( -0.754 -3.069 3.620) 4.806 3.780 ( 3.153 -0.179 -2.935) 4.311 3.906 ( -1.335 2.948 1.865) 3.735 3.964 ( -1.857 -0.004 -0.560) 1.940 4.017 ( 0.801 -0.416 1.290) 1.574 5.003 ( -0.803 -0.908 1.124) 1.653 5.022 ( 1.370 0.895 0.380) 1.680 5.081 ( 0.495 -1.406 1.966) 2.468 5.366 ( -0.672 0.276 -6.071) 6.115 5.592 ( -0.424 1.339 2.436) 2.812 5.733 ( 0.216 -1.090 -3.465) 3.639 5.907 ( 1.025 -1.200 -1.129) 1.940 6.019 ( 0.110 -0.627 1.233) 1.388 6.034 ( 0.290 -0.203 3.105) 3.125 6.518 ( -2.634 4.444 0.215) 5.171 6.574 ( -2.024 3.860 -0.415) 4.378 6.857 ( 3.310 -5.565 -0.647) 6.507 6.973 ( -0.656 1.150 -1.270) 1.835 7.060 ( -1.510 2.088 0.716) 2.675 7.112 ( 0.249 -0.154 0.909) 0.955 8.421 ( -2.701 4.706 0.151) 5.428 8.526 ( -0.431 0.817 -0.075) 0.927 8.707 ( 2.083 -3.735 0.080) 4.278 9.006 ( 0.138 -0.262 -0.694) 0.754 9.087 ( 1.266 -2.362 0.887) 2.823 9.108 ( 1.705 -2.722 -0.859) 3.325 9.209 ( -0.325 0.734 0.831) 1.156 9.254 ( 0.212 -0.421 -0.424) 0.634 9.327 ( 0.219 -0.862 0.921) 1.280 9.445 ( -1.425 3.298 -1.263) 3.808 9.507 ( -2.606 4.089 0.493) 4.874 9.740 ( 2.390 -4.191 -0.071) 4.825 11.593 ( -0.664 0.850 -0.356) 1.136 11.640 ( -0.390 1.037 0.971) 1.473 11.722 ( 0.632 -1.157 -0.626) 1.459 14.621 ( 0.156 -0.544 -1.547) 1.648 14.819 ( 0.061 0.674 4.897) 4.944 14.901 ( -0.612 0.403 -0.285) 0.786 15.024 ( -0.250 2.391 -3.503) 4.248 15.109 ( -0.483 -1.512 -1.790) 2.392 15.273 ( 0.653 -0.661 0.870) 1.273 15.469 ( -0.504 1.265 3.829) 4.064 15.594 ( 0.272 -1.215 -2.432) 2.732 15.679 ( 0.757 -0.887 -0.032) 1.166 ======================= Grid point 136 (35/36) ======================= q-point: (-0.50 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( -2.857 1.218 -0.801) 3.207 1.076 ( -4.390 2.044 1.318) 5.019 1.210 ( -2.915 -1.880 -0.746) 3.548 1.220 ( -0.530 1.111 -1.679) 2.082 1.352 ( -3.256 0.622 -1.197) 3.525 1.426 ( -3.054 1.434 -2.435) 4.161 1.566 ( -1.761 -3.356 0.698) 3.854 1.671 ( -1.092 1.364 0.694) 1.880 1.742 ( 0.129 0.862 -0.761) 1.157 1.769 ( -1.492 -1.765 0.172) 2.317 1.821 ( 0.946 -3.876 0.727) 4.055 1.891 ( 3.988 -1.379 -1.341) 4.428 1.960 ( -0.916 -0.117 -0.165) 0.938 2.037 ( -3.510 0.825 -1.560) 3.929 2.119 ( 3.008 -1.178 -0.424) 3.258 2.186 ( -0.250 2.278 4.267) 4.843 2.339 ( -0.714 -1.404 2.696) 3.123 2.430 ( -0.194 1.617 -0.472) 1.696 2.558 ( 3.780 1.654 -3.727) 5.560 2.711 ( -0.048 -0.782 -0.040) 0.784 2.787 ( -0.511 -1.448 -1.151) 1.919 2.906 ( -6.227 0.603 2.591) 6.771 3.188 ( -1.442 5.247 0.179) 5.445 3.267 ( -6.846 4.219 -0.145) 8.043 3.348 ( -3.275 -1.426 1.287) 3.797 3.368 ( -3.797 1.204 -0.995) 4.106 3.463 ( -0.946 -2.256 -0.714) 2.549 3.520 ( 1.541 -5.529 -2.207) 6.150 3.647 ( 0.301 0.307 4.718) 4.737 3.793 ( -0.758 -2.288 -2.631) 3.568 3.888 ( -3.984 1.262 2.235) 4.739 3.928 ( -1.667 0.991 0.756) 2.082 3.995 ( -2.298 -1.154 -0.586) 2.638 4.968 ( -2.238 -0.546 1.333) 2.661 5.044 ( 0.854 -0.138 -0.685) 1.104 5.123 ( 4.344 0.144 3.486) 5.571 5.342 ( -2.233 0.426 -6.391) 6.783 5.581 ( -2.194 0.676 2.087) 3.103 5.717 ( -0.982 -0.918 -2.803) 3.108 5.897 ( -0.939 -1.422 -1.126) 2.043 5.970 ( -3.511 -1.203 0.473) 3.741 6.052 ( 0.937 -0.079 3.352) 3.481 6.415 ( -5.170 -0.634 -0.137) 5.211 6.685 ( 1.971 8.366 -0.326) 8.602 6.837 ( 1.363 -6.525 -0.303) 6.673 6.968 ( -0.686 0.615 -1.501) 1.762 7.074 ( 0.569 2.315 1.490) 2.811 7.123 ( 1.398 -0.537 0.291) 1.526 8.410 ( -3.360 2.766 -0.524) 4.384 8.506 ( -1.015 -0.531 0.870) 1.439 8.708 ( 0.933 -1.834 -0.252) 2.073 9.024 ( 2.406 0.008 -0.418) 2.442 9.057 ( -0.119 -1.788 0.041) 1.792 9.174 ( 2.095 -0.177 0.166) 2.109 9.201 ( 0.794 0.465 0.502) 1.048 9.246 ( -0.258 -0.878 -0.468) 1.028 9.338 ( -2.781 0.977 0.129) 2.951 9.370 ( 0.098 -0.782 0.053) 0.790 9.602 ( 3.039 5.902 -0.122) 6.640 9.737 ( 1.960 -3.849 -0.037) 4.319 11.570 ( -2.279 0.067 -0.610) 2.360 11.641 ( -0.693 0.514 1.357) 1.608 11.720 ( 0.149 -0.724 -0.773) 1.069 14.625 ( 0.634 -0.028 -1.078) 1.251 14.825 ( 0.137 -0.112 4.094) 4.098 14.886 ( -1.523 0.469 -0.868) 1.814 15.020 ( -1.505 -0.394 -1.788) 2.371 15.103 ( 0.292 1.159 -2.227) 2.528 15.274 ( 0.406 -0.928 0.616) 1.185 15.479 ( -0.017 1.257 3.990) 4.184 15.575 ( -0.536 -1.276 -2.168) 2.572 15.701 ( 2.102 -0.205 -0.551) 2.183 ======================= Grid point 144 (36/36) ======================= q-point: ( 0.30 0.30 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.01e-04 2.01e-04 2.01e-04 1.94e-05 1.94e-05 1.94e-05 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.079 ( 0.786 1.351 -0.920) 1.814 1.157 ( 2.894 2.169 0.278) 3.627 1.199 ( -2.438 1.401 -1.577) 3.224 1.227 ( 0.390 -2.194 -1.069) 2.471 1.421 ( 1.468 2.596 0.179) 2.988 1.477 ( 0.680 1.505 -4.585) 4.874 1.596 ( 2.371 3.052 1.076) 4.012 1.683 ( -0.426 0.382 0.917) 1.081 1.708 ( -1.985 -3.620 1.196) 4.298 1.770 ( 0.274 0.218 1.506) 1.546 1.789 ( -0.962 -0.690 0.016) 1.184 1.830 ( -0.558 -1.800 -0.638) 1.989 1.967 ( -0.088 -0.137 -2.741) 2.746 2.034 ( -1.188 -1.845 -0.134) 2.198 2.101 ( 0.465 0.898 -5.387) 5.481 2.241 ( 2.189 2.441 7.561) 8.241 2.329 ( -0.881 -0.075 5.719) 5.787 2.415 ( -0.820 -1.855 0.544) 2.100 2.526 ( -0.420 -0.772 -7.023) 7.078 2.700 ( -0.278 0.248 0.997) 1.064 2.761 ( -0.605 -1.755 -2.407) 3.040 3.061 ( 4.428 7.274 2.325) 8.827 3.223 ( -0.772 -1.413 -1.378) 2.119 3.338 ( 0.039 0.402 4.612) 4.629 3.408 ( 0.017 4.025 0.291) 4.035 3.429 ( 1.691 0.570 0.217) 1.798 3.442 ( 0.798 0.433 -0.156) 0.921 3.503 ( 0.495 0.378 -4.830) 4.870 3.636 ( 0.128 -1.363 3.818) 4.056 3.758 ( -1.737 -1.054 -3.644) 4.173 3.945 ( 0.515 2.608 1.341) 2.977 3.972 ( 2.283 -0.044 1.392) 2.674 4.001 ( -0.921 0.217 0.660) 1.154 4.997 ( 0.712 0.656 1.505) 1.789 5.027 ( -0.408 0.465 0.429) 0.753 5.065 ( -1.157 -2.507 0.573) 2.820 5.370 ( 0.434 0.546 -4.934) 4.983 5.605 ( 0.281 0.662 4.194) 4.255 5.722 ( 0.096 -0.057 -5.222) 5.224 5.891 ( -0.230 -0.246 -1.493) 1.530 6.010 ( 0.895 1.426 1.736) 2.419 6.034 ( -0.555 -0.869 2.809) 2.993 6.544 ( 4.714 8.138 0.297) 9.410 6.695 ( -2.305 -3.817 1.243) 4.629 6.739 ( -1.603 -2.826 -2.247) 3.950 6.983 ( 0.205 0.399 -1.942) 1.993 7.089 ( 0.607 0.607 1.079) 1.379 7.108 ( -0.319 -0.204 1.040) 1.107 8.493 ( 1.485 2.648 0.822) 3.145 8.526 ( 1.359 2.294 -0.733) 2.766 8.654 ( -2.005 -3.491 0.055) 4.026 9.010 ( 0.442 0.791 -0.594) 1.083 9.046 ( -0.106 -0.285 -0.107) 0.322 9.090 ( -2.418 -4.109 -0.141) 4.770 9.216 ( 0.253 0.524 1.756) 1.850 9.252 ( 0.445 0.719 -1.154) 1.430 9.318 ( -0.738 -1.377 0.842) 1.775 9.465 ( 3.053 5.408 -0.999) 6.290 9.597 ( -0.786 -1.389 0.496) 1.671 9.662 ( -1.683 -2.944 -0.256) 3.401 11.602 ( 0.649 1.010 -0.393) 1.263 11.654 ( 0.259 0.627 1.552) 1.694 11.706 ( -0.406 -0.768 -1.168) 1.456 14.617 ( -0.140 -0.317 -1.795) 1.828 14.824 ( -0.019 0.196 5.814) 5.817 14.907 ( 0.350 0.407 -0.416) 0.679 15.049 ( 0.650 2.156 -3.122) 3.849 15.095 ( -0.304 -1.678 -3.716) 4.089 15.264 ( -0.167 -0.145 1.896) 1.909 15.483 ( -0.043 0.084 4.764) 4.765 15.581 ( 0.343 0.321 -3.503) 3.534 15.669 ( -0.689 -1.058 0.083) 1.266 =================== 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 3/21600 10.0 39.143 39.143 20.744 -0.000 -0.000 0.000 3/21600 20.0 8.557 8.557 4.489 -0.000 -0.000 0.000 3/21600 30.0 4.211 4.211 2.276 -0.000 -0.000 0.000 3/21600 40.0 2.681 2.681 1.487 -0.000 -0.000 0.000 3/21600 50.0 1.944 1.944 1.097 -0.000 -0.000 0.000 3/21600 60.0 1.521 1.521 0.868 -0.000 -0.000 0.000 3/21600 70.0 1.250 1.250 0.718 -0.000 -0.000 0.000 3/21600 80.0 1.063 1.063 0.613 -0.000 -0.000 0.000 3/21600 90.0 0.926 0.926 0.536 -0.000 -0.000 0.000 3/21600 100.0 0.822 0.822 0.476 -0.000 -0.000 0.000 3/21600 110.0 0.739 0.739 0.429 -0.000 -0.000 0.000 3/21600 120.0 0.673 0.673 0.391 -0.000 -0.000 0.000 3/21600 130.0 0.618 0.618 0.360 -0.000 -0.000 0.000 3/21600 140.0 0.571 0.571 0.334 -0.000 -0.000 0.000 3/21600 150.0 0.532 0.532 0.311 -0.000 -0.000 0.000 3/21600 160.0 0.498 0.498 0.292 -0.000 -0.000 0.000 3/21600 170.0 0.468 0.468 0.275 -0.000 -0.000 0.000 3/21600 180.0 0.441 0.441 0.260 -0.000 -0.000 0.000 3/21600 190.0 0.418 0.418 0.247 -0.000 -0.000 0.000 3/21600 200.0 0.397 0.397 0.235 -0.000 -0.000 0.000 3/21600 210.0 0.378 0.378 0.224 -0.000 -0.000 0.000 3/21600 220.0 0.361 0.361 0.214 -0.000 -0.000 0.000 3/21600 230.0 0.345 0.345 0.206 -0.000 -0.000 0.000 3/21600 240.0 0.331 0.331 0.198 -0.000 -0.000 0.000 3/21600 250.0 0.318 0.318 0.190 -0.000 -0.000 0.000 3/21600 260.0 0.306 0.306 0.183 -0.000 -0.000 0.000 3/21600 270.0 0.294 0.294 0.177 -0.000 -0.000 0.000 3/21600 280.0 0.284 0.284 0.171 -0.000 -0.000 0.000 3/21600 290.0 0.274 0.274 0.165 -0.000 -0.000 0.000 3/21600 300.0 0.265 0.265 0.160 -0.000 -0.000 0.000 3/21600 310.0 0.257 0.257 0.155 -0.000 -0.000 0.000 3/21600 320.0 0.249 0.249 0.151 -0.000 -0.000 0.000 3/21600 330.0 0.241 0.241 0.147 -0.000 -0.000 0.000 3/21600 340.0 0.234 0.234 0.143 -0.000 -0.000 0.000 3/21600 350.0 0.228 0.228 0.139 -0.000 -0.000 0.000 3/21600 360.0 0.222 0.222 0.135 -0.000 -0.000 0.000 3/21600 370.0 0.216 0.216 0.132 -0.000 -0.000 0.000 3/21600 380.0 0.210 0.210 0.129 -0.000 -0.000 0.000 3/21600 390.0 0.205 0.205 0.125 -0.000 -0.000 0.000 3/21600 400.0 0.200 0.200 0.123 -0.000 -0.000 0.000 3/21600 410.0 0.195 0.195 0.120 -0.000 -0.000 0.000 3/21600 420.0 0.190 0.190 0.117 -0.000 -0.000 0.000 3/21600 430.0 0.186 0.186 0.115 -0.000 -0.000 0.000 3/21600 440.0 0.182 0.182 0.112 -0.000 -0.000 0.000 3/21600 450.0 0.178 0.178 0.110 -0.000 -0.000 0.000 3/21600 460.0 0.174 0.174 0.107 -0.000 -0.000 0.000 3/21600 470.0 0.170 0.170 0.105 -0.000 -0.000 0.000 3/21600 480.0 0.167 0.167 0.103 -0.000 -0.000 0.000 3/21600 490.0 0.163 0.163 0.101 -0.000 -0.000 0.000 3/21600 500.0 0.160 0.160 0.099 -0.000 -0.000 0.000 3/21600 510.0 0.157 0.157 0.097 -0.000 -0.000 0.000 3/21600 520.0 0.154 0.154 0.096 -0.000 -0.000 0.000 3/21600 530.0 0.151 0.151 0.094 -0.000 -0.000 0.000 3/21600 540.0 0.149 0.149 0.092 -0.000 -0.000 0.000 3/21600 550.0 0.146 0.146 0.091 -0.000 -0.000 0.000 3/21600 560.0 0.143 0.143 0.089 -0.000 -0.000 0.000 3/21600 570.0 0.141 0.141 0.088 -0.000 -0.000 0.000 3/21600 580.0 0.138 0.138 0.086 -0.000 -0.000 0.000 3/21600 590.0 0.136 0.136 0.085 -0.000 -0.000 0.000 3/21600 600.0 0.134 0.134 0.084 -0.000 -0.000 0.000 3/21600 610.0 0.132 0.132 0.082 -0.000 -0.000 0.000 3/21600 620.0 0.130 0.130 0.081 -0.000 -0.000 0.000 3/21600 630.0 0.128 0.128 0.080 -0.000 -0.000 0.000 3/21600 640.0 0.126 0.126 0.079 -0.000 -0.000 0.000 3/21600 650.0 0.124 0.124 0.077 -0.000 -0.000 0.000 3/21600 660.0 0.122 0.122 0.076 -0.000 -0.000 0.000 3/21600 670.0 0.120 0.120 0.075 -0.000 -0.000 0.000 3/21600 680.0 0.118 0.118 0.074 -0.000 -0.000 0.000 3/21600 690.0 0.117 0.117 0.073 -0.000 -0.000 0.000 3/21600 700.0 0.115 0.115 0.072 -0.000 -0.000 0.000 3/21600 710.0 0.113 0.113 0.071 -0.000 -0.000 0.000 3/21600 720.0 0.112 0.112 0.070 -0.000 -0.000 0.000 3/21600 730.0 0.110 0.110 0.069 -0.000 -0.000 0.000 3/21600 740.0 0.109 0.109 0.068 -0.000 -0.000 0.000 3/21600 750.0 0.107 0.107 0.067 -0.000 -0.000 0.000 3/21600 760.0 0.106 0.106 0.067 -0.000 -0.000 0.000 3/21600 770.0 0.105 0.105 0.066 -0.000 -0.000 0.000 3/21600 780.0 0.103 0.103 0.065 -0.000 -0.000 0.000 3/21600 790.0 0.102 0.102 0.064 -0.000 -0.000 0.000 3/21600 800.0 0.101 0.101 0.063 -0.000 -0.000 0.000 3/21600 810.0 0.099 0.099 0.063 -0.000 -0.000 0.000 3/21600 820.0 0.098 0.098 0.062 -0.000 -0.000 0.000 3/21600 830.0 0.097 0.097 0.061 -0.000 -0.000 0.000 3/21600 840.0 0.096 0.096 0.061 -0.000 -0.000 0.000 3/21600 850.0 0.095 0.095 0.060 -0.000 -0.000 0.000 3/21600 860.0 0.094 0.094 0.059 -0.000 -0.000 0.000 3/21600 870.0 0.093 0.093 0.058 -0.000 -0.000 0.000 3/21600 880.0 0.092 0.092 0.058 -0.000 -0.000 0.000 3/21600 890.0 0.091 0.091 0.057 -0.000 -0.000 0.000 3/21600 900.0 0.090 0.090 0.057 -0.000 -0.000 0.000 3/21600 910.0 0.089 0.089 0.056 -0.000 -0.000 0.000 3/21600 920.0 0.088 0.088 0.055 -0.000 -0.000 0.000 3/21600 930.0 0.087 0.087 0.055 -0.000 -0.000 0.000 3/21600 940.0 0.086 0.086 0.054 -0.000 -0.000 0.000 3/21600 950.0 0.085 0.085 0.054 -0.000 -0.000 0.000 3/21600 960.0 0.084 0.084 0.053 -0.000 -0.000 0.000 3/21600 970.0 0.083 0.083 0.053 -0.000 -0.000 0.000 3/21600 980.0 0.082 0.082 0.052 -0.000 -0.000 0.000 3/21600 990.0 0.082 0.082 0.052 -0.000 -0.000 0.000 3/21600 1000.0 0.081 0.081 0.051 -0.000 -0.000 0.000 3/21600 Thermal conductivity related properties were written into "kappa-m10103.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 12:17:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|