----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:26:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3 (147) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.759426888656193 0.000000000000000 0.000000000000000 b -3.379713444328097 5.853835400599872 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): *1 O 0.03926355304949 0.34435349466730 0.34025989385238 15.999 2 O 0.30508994161781 0.96073644695051 0.34025989385238 15.999 3 O 0.65564650533270 0.69491005838219 0.34025989385238 15.999 4 O 0.96073644695051 0.65564650533270 0.65974010614762 15.999 5 O 0.69491005838219 0.03926355304949 0.65974010614762 15.999 6 O 0.34435349466730 0.30508994161781 0.65974010614762 15.999 *7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *8 O 0.66666666666667 0.33333333333333 0.97493250926359 15.999 9 O 0.33333333333333 0.66666666666667 0.02506749073641 15.999 *10 Na 0.64104630043485 0.95872483951306 0.90767493303632 22.990 11 Na 0.68232146092179 0.64104630043485 0.09232506696368 22.990 12 Na 0.04127516048694 0.68232146092179 0.90767493303632 22.990 *13 Na 0.93795729167225 0.62462544026486 0.40907391849130 22.990 14 Na 0.31767853907821 0.35895369956515 0.90767493303632 22.990 *15 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 16 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 17 Na 0.35895369956515 0.04127516048694 0.09232506696368 22.990 18 Na 0.62462544026486 0.68666814859261 0.59092608150870 22.990 19 Na 0.68666814859261 0.06204270832775 0.40907391849130 22.990 20 Na 0.37537455973514 0.31333185140739 0.40907391849130 22.990 21 Na 0.06204270832775 0.37537455973514 0.59092608150870 22.990 22 Na 0.31333185140739 0.93795729167225 0.59092608150870 22.990 23 Na 0.95872483951306 0.31767853907821 0.09232506696368 22.990 *24 Cd 0.66666666666667 0.33333333333333 0.74000623798434 112.411 25 Cd 0.33333333333333 0.66666666666667 0.25999376201566 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.759426888656193 0.000000000000000 0.000000000000000 b -3.379713444328097 5.853835400599872 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): *1 O 0.03926355304949 0.34435349466730 0.34025989385238 15.999 > 1 2 O 0.30508994161781 0.96073644695051 0.34025989385238 15.999 > 2 3 O 0.65564650533270 0.69491005838219 0.34025989385238 15.999 > 3 4 O 0.96073644695051 0.65564650533270 0.65974010614762 15.999 > 4 5 O 0.69491005838219 0.03926355304949 0.65974010614762 15.999 > 5 6 O 0.34435349466730 0.30508994161781 0.65974010614762 15.999 > 6 *7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 7 *8 O 0.66666666666667 0.33333333333333 0.97493250926359 15.999 > 8 9 O 0.33333333333333 0.66666666666667 0.02506749073641 15.999 > 9 *10 Na 0.64104630043485 0.95872483951306 0.90767493303632 22.990 > 10 11 Na 0.68232146092179 0.64104630043485 0.09232506696368 22.990 > 11 12 Na 0.04127516048694 0.68232146092179 0.90767493303632 22.990 > 12 *13 Na 0.93795729167225 0.62462544026486 0.40907391849130 22.990 > 13 14 Na 0.31767853907821 0.35895369956515 0.90767493303632 22.990 > 14 *15 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 > 15 16 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 > 16 17 Na 0.35895369956515 0.04127516048694 0.09232506696368 22.990 > 17 18 Na 0.62462544026486 0.68666814859261 0.59092608150870 22.990 > 18 19 Na 0.68666814859261 0.06204270832775 0.40907391849130 22.990 > 19 20 Na 0.37537455973514 0.31333185140739 0.40907391849130 22.990 > 20 21 Na 0.06204270832775 0.37537455973514 0.59092608150870 22.990 > 21 22 Na 0.31333185140739 0.93795729167225 0.59092608150870 22.990 > 22 23 Na 0.95872483951306 0.31767853907821 0.09232506696368 22.990 > 23 *24 Cd 0.66666666666667 0.33333333333333 0.74000623798434 112.411 > 24 25 Cd 0.33333333333333 0.66666666666667 0.25999376201566 112.411 > 25 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.518853777312385 0.000000000000000 0.000000000000000 b -6.759426888656194 11.707670801199743 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): *1 O 0.01963177652474 0.17217674733365 0.34025989385238 15.999 > 1 2 O 0.51963177652474 0.17217674733365 0.34025989385238 15.999 > 1 3 O 0.01963177652474 0.67217674733365 0.34025989385238 15.999 > 1 4 O 0.51963177652474 0.67217674733365 0.34025989385238 15.999 > 1 5 O 0.15254497080891 0.48036822347526 0.34025989385238 15.999 > 2 6 O 0.65254497080891 0.48036822347526 0.34025989385238 15.999 > 2 7 O 0.15254497080891 0.98036822347526 0.34025989385238 15.999 > 2 8 O 0.65254497080891 0.98036822347526 0.34025989385238 15.999 > 2 9 O 0.32782325266635 0.34745502919109 0.34025989385238 15.999 > 3 10 O 0.82782325266635 0.34745502919109 0.34025989385238 15.999 > 3 11 O 0.32782325266635 0.84745502919109 0.34025989385238 15.999 > 3 12 O 0.82782325266635 0.84745502919109 0.34025989385238 15.999 > 3 13 O 0.48036822347526 0.32782325266635 0.65974010614762 15.999 > 4 14 O 0.98036822347526 0.32782325266635 0.65974010614762 15.999 > 4 15 O 0.48036822347526 0.82782325266635 0.65974010614762 15.999 > 4 16 O 0.98036822347526 0.82782325266635 0.65974010614762 15.999 > 4 17 O 0.34745502919109 0.01963177652474 0.65974010614762 15.999 > 5 18 O 0.84745502919109 0.01963177652474 0.65974010614762 15.999 > 5 19 O 0.34745502919109 0.51963177652474 0.65974010614762 15.999 > 5 20 O 0.84745502919109 0.51963177652474 0.65974010614762 15.999 > 5 21 O 0.17217674733365 0.15254497080891 0.65974010614762 15.999 > 6 22 O 0.67217674733365 0.15254497080891 0.65974010614762 15.999 > 6 23 O 0.17217674733365 0.65254497080891 0.65974010614762 15.999 > 6 24 O 0.67217674733365 0.65254497080891 0.65974010614762 15.999 > 6 *25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 7 26 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 7 27 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 7 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 7 *29 O 0.33333333333333 0.16666666666667 0.97493250926359 15.999 > 8 30 O 0.83333333333333 0.16666666666667 0.97493250926359 15.999 > 8 31 O 0.33333333333333 0.66666666666667 0.97493250926359 15.999 > 8 32 O 0.83333333333333 0.66666666666667 0.97493250926359 15.999 > 8 33 O 0.16666666666667 0.33333333333333 0.02506749073641 15.999 > 9 34 O 0.66666666666667 0.33333333333333 0.02506749073641 15.999 > 9 35 O 0.16666666666667 0.83333333333333 0.02506749073641 15.999 > 9 36 O 0.66666666666667 0.83333333333333 0.02506749073641 15.999 > 9 *37 Na 0.32052315021743 0.47936241975653 0.90767493303632 22.990 > 10 38 Na 0.82052315021743 0.47936241975653 0.90767493303632 22.990 > 10 39 Na 0.32052315021743 0.97936241975653 0.90767493303632 22.990 > 10 40 Na 0.82052315021743 0.97936241975653 0.90767493303632 22.990 > 10 41 Na 0.34116073046090 0.32052315021743 0.09232506696368 22.990 > 11 42 Na 0.84116073046090 0.32052315021743 0.09232506696368 22.990 > 11 43 Na 0.34116073046090 0.82052315021743 0.09232506696368 22.990 > 11 44 Na 0.84116073046090 0.82052315021743 0.09232506696368 22.990 > 11 45 Na 0.02063758024347 0.34116073046090 0.90767493303632 22.990 > 12 46 Na 0.52063758024347 0.34116073046090 0.90767493303632 22.990 > 12 47 Na 0.02063758024347 0.84116073046090 0.90767493303632 22.990 > 12 48 Na 0.52063758024347 0.84116073046090 0.90767493303632 22.990 > 12 *49 Na 0.46897864583612 0.31231272013243 0.40907391849130 22.990 > 13 50 Na 0.96897864583612 0.31231272013243 0.40907391849130 22.990 > 13 51 Na 0.46897864583612 0.81231272013243 0.40907391849130 22.990 > 13 52 Na 0.96897864583612 0.81231272013243 0.40907391849130 22.990 > 13 53 Na 0.15883926953910 0.17947684978257 0.90767493303632 22.990 > 14 54 Na 0.65883926953910 0.17947684978257 0.90767493303632 22.990 > 14 55 Na 0.15883926953910 0.67947684978257 0.90767493303632 22.990 > 14 56 Na 0.65883926953910 0.67947684978257 0.90767493303632 22.990 > 14 *57 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 > 15 58 Na 0.50000000000000 0.00000000000000 0.25380633741360 22.990 > 15 59 Na 0.00000000000000 0.50000000000000 0.25380633741360 22.990 > 15 60 Na 0.50000000000000 0.50000000000000 0.25380633741360 22.990 > 15 61 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 > 16 62 Na 0.50000000000000 0.00000000000000 0.74619366258640 22.990 > 16 63 Na 0.00000000000000 0.50000000000000 0.74619366258640 22.990 > 16 64 Na 0.50000000000000 0.50000000000000 0.74619366258640 22.990 > 16 65 Na 0.17947684978257 0.02063758024347 0.09232506696368 22.990 > 17 66 Na 0.67947684978257 0.02063758024347 0.09232506696368 22.990 > 17 67 Na 0.17947684978257 0.52063758024347 0.09232506696368 22.990 > 17 68 Na 0.67947684978257 0.52063758024347 0.09232506696368 22.990 > 17 69 Na 0.31231272013243 0.34333407429631 0.59092608150870 22.990 > 18 70 Na 0.81231272013243 0.34333407429631 0.59092608150870 22.990 > 18 71 Na 0.31231272013243 0.84333407429631 0.59092608150870 22.990 > 18 72 Na 0.81231272013243 0.84333407429631 0.59092608150870 22.990 > 18 73 Na 0.34333407429631 0.03102135416388 0.40907391849130 22.990 > 19 74 Na 0.84333407429631 0.03102135416388 0.40907391849130 22.990 > 19 75 Na 0.34333407429631 0.53102135416388 0.40907391849130 22.990 > 19 76 Na 0.84333407429631 0.53102135416388 0.40907391849130 22.990 > 19 77 Na 0.18768727986757 0.15666592570369 0.40907391849130 22.990 > 20 78 Na 0.68768727986757 0.15666592570369 0.40907391849130 22.990 > 20 79 Na 0.18768727986757 0.65666592570369 0.40907391849130 22.990 > 20 80 Na 0.68768727986757 0.65666592570369 0.40907391849130 22.990 > 20 81 Na 0.03102135416388 0.18768727986757 0.59092608150870 22.990 > 21 82 Na 0.53102135416388 0.18768727986757 0.59092608150870 22.990 > 21 83 Na 0.03102135416388 0.68768727986757 0.59092608150870 22.990 > 21 84 Na 0.53102135416388 0.68768727986757 0.59092608150870 22.990 > 21 85 Na 0.15666592570369 0.46897864583612 0.59092608150870 22.990 > 22 86 Na 0.65666592570369 0.46897864583612 0.59092608150870 22.990 > 22 87 Na 0.15666592570369 0.96897864583612 0.59092608150870 22.990 > 22 88 Na 0.65666592570369 0.96897864583612 0.59092608150870 22.990 > 22 89 Na 0.47936241975653 0.15883926953910 0.09232506696368 22.990 > 23 90 Na 0.97936241975653 0.15883926953910 0.09232506696368 22.990 > 23 91 Na 0.47936241975653 0.65883926953910 0.09232506696368 22.990 > 23 92 Na 0.97936241975653 0.65883926953910 0.09232506696368 22.990 > 23 *93 Cd 0.33333333333333 0.16666666666667 0.74000623798434 112.411 > 24 94 Cd 0.83333333333333 0.16666666666667 0.74000623798434 112.411 > 24 95 Cd 0.33333333333333 0.66666666666667 0.74000623798434 112.411 > 24 96 Cd 0.83333333333333 0.66666666666667 0.74000623798434 112.411 > 24 97 Cd 0.16666666666667 0.33333333333333 0.25999376201566 112.411 > 25 98 Cd 0.66666666666667 0.33333333333333 0.25999376201566 112.411 > 25 99 Cd 0.16666666666667 0.83333333333333 0.25999376201566 112.411 > 25 100 Cd 0.66666666666667 0.83333333333333 0.25999376201566 112.411 > 25 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7781374 -0.0000001 0.0000000 0.0000001 3.7781374 0.0000000 0.0000000 0.0000000 3.7823159 -------------------------- Born effective charges -------------------------- 1 O -1.7450595 -0.2260248 0.1074759 -0.2164123 -2.1205612 0.1688976 0.1044590 0.1682812 -1.7763821 2 O -1.8351049 0.2684001 0.0925317 0.2780126 -2.0305158 -0.1775257 0.0935063 -0.1746048 -1.7763821 3 O -2.2182667 -0.0567940 -0.2000076 -0.0471815 -1.6473540 0.0086281 -0.1979653 0.0063236 -1.7763821 4 O -1.7450595 -0.2260248 0.1074759 -0.2164123 -2.1205612 0.1688976 0.1044590 0.1682812 -1.7763821 5 O -1.8351049 0.2684001 0.0925317 0.2780126 -2.0305158 -0.1775257 0.0935063 -0.1746048 -1.7763821 6 O -2.2182667 -0.0567940 -0.2000076 -0.0471815 -1.6473540 0.0086281 -0.1979653 0.0063236 -1.7763821 7 O -1.7924936 -0.0427317 -0.0000000 0.0427317 -1.7924936 -0.0000000 0.0000000 -0.0000000 -1.6448977 8 O -1.6624733 0.0100826 -0.0000000 -0.0100826 -1.6624733 -0.0000000 0.0000000 -0.0000000 -2.1375020 9 O -1.6624733 0.0100826 -0.0000000 -0.0100826 -1.6624733 -0.0000000 0.0000000 -0.0000000 -2.1375020 10 Na 0.9419786 -0.0474590 0.0451984 -0.0385336 0.9360898 -0.1002183 -0.0149105 -0.1541330 0.8407238 11 Na 0.9747979 0.0195854 -0.1093908 0.0285108 0.9032705 0.0109662 -0.1260278 0.0899794 0.8407238 12 Na 0.9003261 0.0144855 0.0641924 0.0234109 0.9777423 0.0892521 0.1409384 0.0641536 0.8407238 13 Na 1.0525635 -0.0140651 -0.0679136 0.0208785 0.8178880 -0.1070867 -0.0522458 -0.0461938 1.0189503 14 Na 0.9747979 0.0195854 -0.1093908 0.0285108 0.9032705 0.0109662 -0.1260278 0.0899794 0.8407238 15 Na 0.9331446 0.0702645 -0.0000000 -0.0702645 0.9331446 -0.0000000 0.0000000 -0.0000000 0.8807804 16 Na 0.9331446 0.0702645 -0.0000000 -0.0702645 0.9331446 -0.0000000 0.0000000 -0.0000000 0.8807804 17 Na 0.9419786 -0.0474590 0.0451984 -0.0385336 0.9360898 -0.1002183 -0.0149105 -0.1541330 0.8407238 18 Na 0.8795072 -0.1207926 0.1266966 -0.0858490 0.9909444 -0.0052716 0.0661279 -0.0221493 1.0189503 19 Na 0.8736066 0.0824423 -0.0587830 0.1173859 0.9968450 0.1123583 -0.0138822 0.0683431 1.0189503 20 Na 0.8795072 -0.1207926 0.1266966 -0.0858490 0.9909444 -0.0052716 0.0661279 -0.0221493 1.0189503 21 Na 1.0525635 -0.0140651 -0.0679136 0.0208785 0.8178880 -0.1070867 -0.0522458 -0.0461938 1.0189503 22 Na 0.8736066 0.0824423 -0.0587830 0.1173859 0.9968450 0.1123583 -0.0138822 0.0683431 1.0189503 23 Na 0.9003261 0.0144855 0.0641924 0.0234109 0.9777423 0.0892521 0.1409384 0.0641536 0.8407238 24 Cd 1.8012267 0.0212409 -0.0000000 -0.0212409 1.8012267 -0.0000000 0.0000000 -0.0000000 1.8292948 25 Cd 1.8012267 0.0212409 -0.0000000 -0.0212409 1.8012267 -0.0000000 0.0000000 -0.0000000 1.8292948 ---------------------------------------------------------------------------- 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: 300/300 Permutation basis: 11550/11550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1928 Number of blocks in projector: 906 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: 874 Use submatrix version of eigh solver. (1) Block: 500 / 874 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 874 / 874 (1) 359 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 818 Use submatrix version of eigh solver. (1) Block: 500 / 818 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 818 / 818 (1) 310 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 236 Use standard eigh solver. Tree of FC basis block matrices: - (1928, 1890), data: False |-- (236, 229), data: True |-- (818, 806), data: False |-- (818, 8), data: (818, 20) @ (20, 8) |-- (318, 310), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (874, 855), data: False |-- (874, 15), data: (874, 34) @ (34, 15) |-- (374, 359), data: True |-- (500, 481), data: False |-- (500, 18), data: (500, 37) @ (37, 18) |-- (250, 231), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 100 / 100 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 560 - Time: 2.980 Solver_block: 200 / 560 - Time: 2.864 Solver_block: 300 / 560 - Time: 3.130 Solver_block: 400 / 560 - Time: 2.910 Solver_block: 500 / 560 - Time: 3.176 Solver_block: 560 / 560 - Time: 1.854 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 17.061 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 300/300 Permutation basis: 11550/11550 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1928 Number of blocks in projector: 906 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: 874 Use submatrix version of eigh solver. (1) Block: 500 / 874 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 231 eigenvectors found. (2) Complementary block size: 37 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 874 / 874 (1) 359 eigenvectors found. (1) Complementary block size: 34 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 818 Use submatrix version of eigh solver. (1) Block: 500 / 818 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 818 / 818 (1) 310 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 236 Use standard eigh solver. Tree of FC basis block matrices: - (1928, 1890), data: False |-- (236, 229), data: True |-- (818, 806), data: False |-- (818, 8), data: (818, 20) @ (20, 8) |-- (318, 310), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (874, 855), data: False |-- (874, 15), data: (874, 34) @ (34, 15) |-- (374, 359), data: True |-- (500, 481), data: False |-- (500, 18), data: (500, 37) @ (37, 18) |-- (250, 231), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:26:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:26:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3 (147) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.759426888656193 0.000000000000000 0.000000000000000 b -3.379713444328097 5.853835400599872 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): 1 O 0.03926355304949 0.34435349466730 0.34025989385238 15.999 2 O 0.30508994161781 0.96073644695051 0.34025989385238 15.999 3 O 0.65564650533270 0.69491005838219 0.34025989385238 15.999 4 O 0.96073644695051 0.65564650533270 0.65974010614762 15.999 5 O 0.69491005838219 0.03926355304949 0.65974010614762 15.999 6 O 0.34435349466730 0.30508994161781 0.65974010614762 15.999 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.66666666666667 0.33333333333333 0.97493250926359 15.999 9 O 0.33333333333333 0.66666666666667 0.02506749073641 15.999 10 Na 0.64104630043485 0.95872483951306 0.90767493303632 22.990 11 Na 0.68232146092179 0.64104630043485 0.09232506696368 22.990 12 Na 0.04127516048694 0.68232146092179 0.90767493303632 22.990 13 Na 0.93795729167225 0.62462544026486 0.40907391849130 22.990 14 Na 0.31767853907821 0.35895369956515 0.90767493303632 22.990 15 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 16 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 17 Na 0.35895369956515 0.04127516048694 0.09232506696368 22.990 18 Na 0.62462544026486 0.68666814859261 0.59092608150870 22.990 19 Na 0.68666814859261 0.06204270832775 0.40907391849130 22.990 20 Na 0.37537455973514 0.31333185140739 0.40907391849130 22.990 21 Na 0.06204270832775 0.37537455973514 0.59092608150870 22.990 22 Na 0.31333185140739 0.93795729167225 0.59092608150870 22.990 23 Na 0.95872483951306 0.31767853907821 0.09232506696368 22.990 24 Cd 0.66666666666667 0.33333333333333 0.74000623798434 112.411 25 Cd 0.33333333333333 0.66666666666667 0.25999376201566 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.518853777312385 0.000000000000000 0.000000000000000 b -6.759426888656194 11.707670801199743 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): 1 O 0.01963177652474 0.17217674733365 0.34025989385238 15.999 > 1 2 O 0.51963177652474 0.17217674733365 0.34025989385238 15.999 > 1 3 O 0.01963177652474 0.67217674733365 0.34025989385238 15.999 > 1 4 O 0.51963177652474 0.67217674733365 0.34025989385238 15.999 > 1 5 O 0.15254497080891 0.48036822347526 0.34025989385238 15.999 > 5 6 O 0.65254497080891 0.48036822347526 0.34025989385238 15.999 > 5 7 O 0.15254497080891 0.98036822347526 0.34025989385238 15.999 > 5 8 O 0.65254497080891 0.98036822347526 0.34025989385238 15.999 > 5 9 O 0.32782325266635 0.34745502919109 0.34025989385238 15.999 > 9 10 O 0.82782325266635 0.34745502919109 0.34025989385238 15.999 > 9 11 O 0.32782325266635 0.84745502919109 0.34025989385238 15.999 > 9 12 O 0.82782325266635 0.84745502919109 0.34025989385238 15.999 > 9 13 O 0.48036822347526 0.32782325266635 0.65974010614762 15.999 > 13 14 O 0.98036822347526 0.32782325266635 0.65974010614762 15.999 > 13 15 O 0.48036822347526 0.82782325266635 0.65974010614762 15.999 > 13 16 O 0.98036822347526 0.82782325266635 0.65974010614762 15.999 > 13 17 O 0.34745502919109 0.01963177652474 0.65974010614762 15.999 > 17 18 O 0.84745502919109 0.01963177652474 0.65974010614762 15.999 > 17 19 O 0.34745502919109 0.51963177652474 0.65974010614762 15.999 > 17 20 O 0.84745502919109 0.51963177652474 0.65974010614762 15.999 > 17 21 O 0.17217674733365 0.15254497080891 0.65974010614762 15.999 > 21 22 O 0.67217674733365 0.15254497080891 0.65974010614762 15.999 > 21 23 O 0.17217674733365 0.65254497080891 0.65974010614762 15.999 > 21 24 O 0.67217674733365 0.65254497080891 0.65974010614762 15.999 > 21 25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 25 27 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 25 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 25 29 O 0.33333333333333 0.16666666666667 0.97493250926359 15.999 > 29 30 O 0.83333333333333 0.16666666666667 0.97493250926359 15.999 > 29 31 O 0.33333333333333 0.66666666666667 0.97493250926359 15.999 > 29 32 O 0.83333333333333 0.66666666666667 0.97493250926359 15.999 > 29 33 O 0.16666666666667 0.33333333333333 0.02506749073641 15.999 > 33 34 O 0.66666666666667 0.33333333333333 0.02506749073641 15.999 > 33 35 O 0.16666666666667 0.83333333333333 0.02506749073641 15.999 > 33 36 O 0.66666666666667 0.83333333333333 0.02506749073641 15.999 > 33 37 Na 0.32052315021743 0.47936241975653 0.90767493303632 22.990 > 37 38 Na 0.82052315021743 0.47936241975653 0.90767493303632 22.990 > 37 39 Na 0.32052315021743 0.97936241975653 0.90767493303632 22.990 > 37 40 Na 0.82052315021743 0.97936241975653 0.90767493303632 22.990 > 37 41 Na 0.34116073046090 0.32052315021743 0.09232506696368 22.990 > 41 42 Na 0.84116073046090 0.32052315021743 0.09232506696368 22.990 > 41 43 Na 0.34116073046090 0.82052315021743 0.09232506696368 22.990 > 41 44 Na 0.84116073046090 0.82052315021743 0.09232506696368 22.990 > 41 45 Na 0.02063758024347 0.34116073046090 0.90767493303632 22.990 > 45 46 Na 0.52063758024347 0.34116073046090 0.90767493303632 22.990 > 45 47 Na 0.02063758024347 0.84116073046090 0.90767493303632 22.990 > 45 48 Na 0.52063758024347 0.84116073046090 0.90767493303632 22.990 > 45 49 Na 0.46897864583612 0.31231272013243 0.40907391849130 22.990 > 49 50 Na 0.96897864583612 0.31231272013243 0.40907391849130 22.990 > 49 51 Na 0.46897864583612 0.81231272013243 0.40907391849130 22.990 > 49 52 Na 0.96897864583612 0.81231272013243 0.40907391849130 22.990 > 49 53 Na 0.15883926953910 0.17947684978257 0.90767493303632 22.990 > 53 54 Na 0.65883926953910 0.17947684978257 0.90767493303632 22.990 > 53 55 Na 0.15883926953910 0.67947684978257 0.90767493303632 22.990 > 53 56 Na 0.65883926953910 0.67947684978257 0.90767493303632 22.990 > 53 57 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 > 57 58 Na 0.50000000000000 0.00000000000000 0.25380633741360 22.990 > 57 59 Na 0.00000000000000 0.50000000000000 0.25380633741360 22.990 > 57 60 Na 0.50000000000000 0.50000000000000 0.25380633741360 22.990 > 57 61 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 > 61 62 Na 0.50000000000000 0.00000000000000 0.74619366258640 22.990 > 61 63 Na 0.00000000000000 0.50000000000000 0.74619366258640 22.990 > 61 64 Na 0.50000000000000 0.50000000000000 0.74619366258640 22.990 > 61 65 Na 0.17947684978257 0.02063758024347 0.09232506696368 22.990 > 65 66 Na 0.67947684978257 0.02063758024347 0.09232506696368 22.990 > 65 67 Na 0.17947684978257 0.52063758024347 0.09232506696368 22.990 > 65 68 Na 0.67947684978257 0.52063758024347 0.09232506696368 22.990 > 65 69 Na 0.31231272013243 0.34333407429631 0.59092608150870 22.990 > 69 70 Na 0.81231272013243 0.34333407429631 0.59092608150870 22.990 > 69 71 Na 0.31231272013243 0.84333407429631 0.59092608150870 22.990 > 69 72 Na 0.81231272013243 0.84333407429631 0.59092608150870 22.990 > 69 73 Na 0.34333407429631 0.03102135416388 0.40907391849130 22.990 > 73 74 Na 0.84333407429631 0.03102135416388 0.40907391849130 22.990 > 73 75 Na 0.34333407429631 0.53102135416388 0.40907391849130 22.990 > 73 76 Na 0.84333407429631 0.53102135416388 0.40907391849130 22.990 > 73 77 Na 0.18768727986757 0.15666592570369 0.40907391849130 22.990 > 77 78 Na 0.68768727986757 0.15666592570369 0.40907391849130 22.990 > 77 79 Na 0.18768727986757 0.65666592570369 0.40907391849130 22.990 > 77 80 Na 0.68768727986757 0.65666592570369 0.40907391849130 22.990 > 77 81 Na 0.03102135416388 0.18768727986757 0.59092608150870 22.990 > 81 82 Na 0.53102135416388 0.18768727986757 0.59092608150870 22.990 > 81 83 Na 0.03102135416388 0.68768727986757 0.59092608150870 22.990 > 81 84 Na 0.53102135416388 0.68768727986757 0.59092608150870 22.990 > 81 85 Na 0.15666592570369 0.46897864583612 0.59092608150870 22.990 > 85 86 Na 0.65666592570369 0.46897864583612 0.59092608150870 22.990 > 85 87 Na 0.15666592570369 0.96897864583612 0.59092608150870 22.990 > 85 88 Na 0.65666592570369 0.96897864583612 0.59092608150870 22.990 > 85 89 Na 0.47936241975653 0.15883926953910 0.09232506696368 22.990 > 89 90 Na 0.97936241975653 0.15883926953910 0.09232506696368 22.990 > 89 91 Na 0.47936241975653 0.65883926953910 0.09232506696368 22.990 > 89 92 Na 0.97936241975653 0.65883926953910 0.09232506696368 22.990 > 89 93 Cd 0.33333333333333 0.16666666666667 0.74000623798434 112.411 > 93 94 Cd 0.83333333333333 0.16666666666667 0.74000623798434 112.411 > 93 95 Cd 0.33333333333333 0.66666666666667 0.74000623798434 112.411 > 93 96 Cd 0.83333333333333 0.66666666666667 0.74000623798434 112.411 > 93 97 Cd 0.16666666666667 0.33333333333333 0.25999376201566 112.411 > 97 98 Cd 0.66666666666667 0.33333333333333 0.25999376201566 112.411 > 97 99 Cd 0.16666666666667 0.83333333333333 0.25999376201566 112.411 > 97 100 Cd 0.66666666666667 0.83333333333333 0.25999376201566 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7781374 -0.0000001 0.0000000 0.0000001 3.7781374 0.0000000 0.0000000 0.0000000 3.7823159 -------------------------- Born effective charges -------------------------- 1 O -1.7450595 -0.2260248 0.1074759 -0.2164123 -2.1205612 0.1688976 0.1044590 0.1682812 -1.7763821 2 O -1.8351049 0.2684001 0.0925317 0.2780126 -2.0305158 -0.1775257 0.0935063 -0.1746048 -1.7763821 3 O -2.2182667 -0.0567940 -0.2000076 -0.0471815 -1.6473540 0.0086281 -0.1979653 0.0063236 -1.7763821 4 O -1.7450595 -0.2260248 0.1074759 -0.2164123 -2.1205612 0.1688976 0.1044590 0.1682812 -1.7763821 5 O -1.8351049 0.2684001 0.0925317 0.2780126 -2.0305158 -0.1775257 0.0935063 -0.1746048 -1.7763821 6 O -2.2182667 -0.0567940 -0.2000076 -0.0471815 -1.6473540 0.0086281 -0.1979653 0.0063236 -1.7763821 7 O -1.7924936 -0.0427317 -0.0000000 0.0427317 -1.7924936 -0.0000000 0.0000000 -0.0000000 -1.6448977 8 O -1.6624733 0.0100826 -0.0000000 -0.0100826 -1.6624733 -0.0000000 0.0000000 -0.0000000 -2.1375020 9 O -1.6624733 0.0100826 -0.0000000 -0.0100826 -1.6624733 -0.0000000 0.0000000 -0.0000000 -2.1375020 10 Na 0.9419786 -0.0474590 0.0451984 -0.0385336 0.9360898 -0.1002183 -0.0149105 -0.1541330 0.8407238 11 Na 0.9747979 0.0195854 -0.1093908 0.0285108 0.9032705 0.0109662 -0.1260278 0.0899794 0.8407238 12 Na 0.9003261 0.0144855 0.0641924 0.0234109 0.9777423 0.0892521 0.1409384 0.0641536 0.8407238 13 Na 1.0525635 -0.0140651 -0.0679136 0.0208785 0.8178880 -0.1070867 -0.0522458 -0.0461938 1.0189503 14 Na 0.9747979 0.0195854 -0.1093908 0.0285108 0.9032705 0.0109662 -0.1260278 0.0899794 0.8407238 15 Na 0.9331446 0.0702645 -0.0000000 -0.0702645 0.9331446 -0.0000000 0.0000000 -0.0000000 0.8807804 16 Na 0.9331446 0.0702645 -0.0000000 -0.0702645 0.9331446 -0.0000000 0.0000000 -0.0000000 0.8807804 17 Na 0.9419786 -0.0474590 0.0451984 -0.0385336 0.9360898 -0.1002183 -0.0149105 -0.1541330 0.8407238 18 Na 0.8795072 -0.1207926 0.1266966 -0.0858490 0.9909444 -0.0052716 0.0661279 -0.0221493 1.0189503 19 Na 0.8736066 0.0824423 -0.0587830 0.1173859 0.9968450 0.1123583 -0.0138822 0.0683431 1.0189503 20 Na 0.8795072 -0.1207926 0.1266966 -0.0858490 0.9909444 -0.0052716 0.0661279 -0.0221493 1.0189503 21 Na 1.0525635 -0.0140651 -0.0679136 0.0208785 0.8178880 -0.1070867 -0.0522458 -0.0461938 1.0189503 22 Na 0.8736066 0.0824423 -0.0587830 0.1173859 0.9968450 0.1123583 -0.0138822 0.0683431 1.0189503 23 Na 0.9003261 0.0144855 0.0641924 0.0234109 0.9777423 0.0892521 0.1409384 0.0641536 0.8407238 24 Cd 1.8012267 0.0212409 -0.0000000 -0.0212409 1.8012267 -0.0000000 0.0000000 -0.0000000 1.8292948 25 Cd 1.8012267 0.0212409 -0.0000000 -0.0212409 1.8012267 -0.0000000 0.0000000 -0.0000000 1.8292948 ---------------------------------------------------------------------------- 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): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, 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[ 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[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 93, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000021 (xxx) -0.00000021 (xxx) -0.00000021 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000055 (xy) -0.00000055 (xy) 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 06:27:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:27:08]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3 (147) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.759426888656193 0.000000000000000 0.000000000000000 b -3.379713444328097 5.853835400599872 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): 1 O 0.03926355304949 0.34435349466730 0.34025989385238 15.999 2 O 0.30508994161781 0.96073644695051 0.34025989385238 15.999 3 O 0.65564650533270 0.69491005838219 0.34025989385238 15.999 4 O 0.96073644695051 0.65564650533270 0.65974010614762 15.999 5 O 0.69491005838219 0.03926355304949 0.65974010614762 15.999 6 O 0.34435349466730 0.30508994161781 0.65974010614762 15.999 7 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 8 O 0.66666666666667 0.33333333333333 0.97493250926359 15.999 9 O 0.33333333333333 0.66666666666667 0.02506749073641 15.999 10 Na 0.64104630043485 0.95872483951306 0.90767493303632 22.990 11 Na 0.68232146092179 0.64104630043485 0.09232506696368 22.990 12 Na 0.04127516048694 0.68232146092179 0.90767493303632 22.990 13 Na 0.93795729167225 0.62462544026486 0.40907391849130 22.990 14 Na 0.31767853907821 0.35895369956515 0.90767493303632 22.990 15 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 16 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 17 Na 0.35895369956515 0.04127516048694 0.09232506696368 22.990 18 Na 0.62462544026486 0.68666814859261 0.59092608150870 22.990 19 Na 0.68666814859261 0.06204270832775 0.40907391849130 22.990 20 Na 0.37537455973514 0.31333185140739 0.40907391849130 22.990 21 Na 0.06204270832775 0.37537455973514 0.59092608150870 22.990 22 Na 0.31333185140739 0.93795729167225 0.59092608150870 22.990 23 Na 0.95872483951306 0.31767853907821 0.09232506696368 22.990 24 Cd 0.66666666666667 0.33333333333333 0.74000623798434 112.411 25 Cd 0.33333333333333 0.66666666666667 0.25999376201566 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.518853777312385 0.000000000000000 0.000000000000000 b -6.759426888656194 11.707670801199743 0.000000000000000 c 0.000000000000000 0.000000000000000 9.402681790000001 Atomic positions (fractional): 1 O 0.01963177652474 0.17217674733365 0.34025989385238 15.999 > 1 2 O 0.51963177652474 0.17217674733365 0.34025989385238 15.999 > 1 3 O 0.01963177652474 0.67217674733365 0.34025989385238 15.999 > 1 4 O 0.51963177652474 0.67217674733365 0.34025989385238 15.999 > 1 5 O 0.15254497080891 0.48036822347526 0.34025989385238 15.999 > 5 6 O 0.65254497080891 0.48036822347526 0.34025989385238 15.999 > 5 7 O 0.15254497080891 0.98036822347526 0.34025989385238 15.999 > 5 8 O 0.65254497080891 0.98036822347526 0.34025989385238 15.999 > 5 9 O 0.32782325266635 0.34745502919109 0.34025989385238 15.999 > 9 10 O 0.82782325266635 0.34745502919109 0.34025989385238 15.999 > 9 11 O 0.32782325266635 0.84745502919109 0.34025989385238 15.999 > 9 12 O 0.82782325266635 0.84745502919109 0.34025989385238 15.999 > 9 13 O 0.48036822347526 0.32782325266635 0.65974010614762 15.999 > 13 14 O 0.98036822347526 0.32782325266635 0.65974010614762 15.999 > 13 15 O 0.48036822347526 0.82782325266635 0.65974010614762 15.999 > 13 16 O 0.98036822347526 0.82782325266635 0.65974010614762 15.999 > 13 17 O 0.34745502919109 0.01963177652474 0.65974010614762 15.999 > 17 18 O 0.84745502919109 0.01963177652474 0.65974010614762 15.999 > 17 19 O 0.34745502919109 0.51963177652474 0.65974010614762 15.999 > 17 20 O 0.84745502919109 0.51963177652474 0.65974010614762 15.999 > 17 21 O 0.17217674733365 0.15254497080891 0.65974010614762 15.999 > 21 22 O 0.67217674733365 0.15254497080891 0.65974010614762 15.999 > 21 23 O 0.17217674733365 0.65254497080891 0.65974010614762 15.999 > 21 24 O 0.67217674733365 0.65254497080891 0.65974010614762 15.999 > 21 25 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 25 26 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 25 27 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 25 28 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 25 29 O 0.33333333333333 0.16666666666667 0.97493250926359 15.999 > 29 30 O 0.83333333333333 0.16666666666667 0.97493250926359 15.999 > 29 31 O 0.33333333333333 0.66666666666667 0.97493250926359 15.999 > 29 32 O 0.83333333333333 0.66666666666667 0.97493250926359 15.999 > 29 33 O 0.16666666666667 0.33333333333333 0.02506749073641 15.999 > 33 34 O 0.66666666666667 0.33333333333333 0.02506749073641 15.999 > 33 35 O 0.16666666666667 0.83333333333333 0.02506749073641 15.999 > 33 36 O 0.66666666666667 0.83333333333333 0.02506749073641 15.999 > 33 37 Na 0.32052315021743 0.47936241975653 0.90767493303632 22.990 > 37 38 Na 0.82052315021743 0.47936241975653 0.90767493303632 22.990 > 37 39 Na 0.32052315021743 0.97936241975653 0.90767493303632 22.990 > 37 40 Na 0.82052315021743 0.97936241975653 0.90767493303632 22.990 > 37 41 Na 0.34116073046090 0.32052315021743 0.09232506696368 22.990 > 41 42 Na 0.84116073046090 0.32052315021743 0.09232506696368 22.990 > 41 43 Na 0.34116073046090 0.82052315021743 0.09232506696368 22.990 > 41 44 Na 0.84116073046090 0.82052315021743 0.09232506696368 22.990 > 41 45 Na 0.02063758024347 0.34116073046090 0.90767493303632 22.990 > 45 46 Na 0.52063758024347 0.34116073046090 0.90767493303632 22.990 > 45 47 Na 0.02063758024347 0.84116073046090 0.90767493303632 22.990 > 45 48 Na 0.52063758024347 0.84116073046090 0.90767493303632 22.990 > 45 49 Na 0.46897864583612 0.31231272013243 0.40907391849130 22.990 > 49 50 Na 0.96897864583612 0.31231272013243 0.40907391849130 22.990 > 49 51 Na 0.46897864583612 0.81231272013243 0.40907391849130 22.990 > 49 52 Na 0.96897864583612 0.81231272013243 0.40907391849130 22.990 > 49 53 Na 0.15883926953910 0.17947684978257 0.90767493303632 22.990 > 53 54 Na 0.65883926953910 0.17947684978257 0.90767493303632 22.990 > 53 55 Na 0.15883926953910 0.67947684978257 0.90767493303632 22.990 > 53 56 Na 0.65883926953910 0.67947684978257 0.90767493303632 22.990 > 53 57 Na 0.00000000000000 0.00000000000000 0.25380633741360 22.990 > 57 58 Na 0.50000000000000 0.00000000000000 0.25380633741360 22.990 > 57 59 Na 0.00000000000000 0.50000000000000 0.25380633741360 22.990 > 57 60 Na 0.50000000000000 0.50000000000000 0.25380633741360 22.990 > 57 61 Na 0.00000000000000 0.00000000000000 0.74619366258640 22.990 > 61 62 Na 0.50000000000000 0.00000000000000 0.74619366258640 22.990 > 61 63 Na 0.00000000000000 0.50000000000000 0.74619366258640 22.990 > 61 64 Na 0.50000000000000 0.50000000000000 0.74619366258640 22.990 > 61 65 Na 0.17947684978257 0.02063758024347 0.09232506696368 22.990 > 65 66 Na 0.67947684978257 0.02063758024347 0.09232506696368 22.990 > 65 67 Na 0.17947684978257 0.52063758024347 0.09232506696368 22.990 > 65 68 Na 0.67947684978257 0.52063758024347 0.09232506696368 22.990 > 65 69 Na 0.31231272013243 0.34333407429631 0.59092608150870 22.990 > 69 70 Na 0.81231272013243 0.34333407429631 0.59092608150870 22.990 > 69 71 Na 0.31231272013243 0.84333407429631 0.59092608150870 22.990 > 69 72 Na 0.81231272013243 0.84333407429631 0.59092608150870 22.990 > 69 73 Na 0.34333407429631 0.03102135416388 0.40907391849130 22.990 > 73 74 Na 0.84333407429631 0.03102135416388 0.40907391849130 22.990 > 73 75 Na 0.34333407429631 0.53102135416388 0.40907391849130 22.990 > 73 76 Na 0.84333407429631 0.53102135416388 0.40907391849130 22.990 > 73 77 Na 0.18768727986757 0.15666592570369 0.40907391849130 22.990 > 77 78 Na 0.68768727986757 0.15666592570369 0.40907391849130 22.990 > 77 79 Na 0.18768727986757 0.65666592570369 0.40907391849130 22.990 > 77 80 Na 0.68768727986757 0.65666592570369 0.40907391849130 22.990 > 77 81 Na 0.03102135416388 0.18768727986757 0.59092608150870 22.990 > 81 82 Na 0.53102135416388 0.18768727986757 0.59092608150870 22.990 > 81 83 Na 0.03102135416388 0.68768727986757 0.59092608150870 22.990 > 81 84 Na 0.53102135416388 0.68768727986757 0.59092608150870 22.990 > 81 85 Na 0.15666592570369 0.46897864583612 0.59092608150870 22.990 > 85 86 Na 0.65666592570369 0.46897864583612 0.59092608150870 22.990 > 85 87 Na 0.15666592570369 0.96897864583612 0.59092608150870 22.990 > 85 88 Na 0.65666592570369 0.96897864583612 0.59092608150870 22.990 > 85 89 Na 0.47936241975653 0.15883926953910 0.09232506696368 22.990 > 89 90 Na 0.97936241975653 0.15883926953910 0.09232506696368 22.990 > 89 91 Na 0.47936241975653 0.65883926953910 0.09232506696368 22.990 > 89 92 Na 0.97936241975653 0.65883926953910 0.09232506696368 22.990 > 89 93 Cd 0.33333333333333 0.16666666666667 0.74000623798434 112.411 > 93 94 Cd 0.83333333333333 0.16666666666667 0.74000623798434 112.411 > 93 95 Cd 0.33333333333333 0.66666666666667 0.74000623798434 112.411 > 93 96 Cd 0.83333333333333 0.66666666666667 0.74000623798434 112.411 > 93 97 Cd 0.16666666666667 0.33333333333333 0.25999376201566 112.411 > 97 98 Cd 0.66666666666667 0.33333333333333 0.25999376201566 112.411 > 97 99 Cd 0.16666666666667 0.83333333333333 0.25999376201566 112.411 > 97 100 Cd 0.66666666666667 0.83333333333333 0.25999376201566 112.411 > 97 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7781374 -0.0000001 0.0000000 0.0000001 3.7781374 0.0000000 0.0000000 0.0000000 3.7823159 -------------------------- Born effective charges -------------------------- 1 O -1.7450595 -0.2260248 0.1074759 -0.2164123 -2.1205612 0.1688976 0.1044590 0.1682812 -1.7763821 2 O -1.8351049 0.2684001 0.0925317 0.2780126 -2.0305158 -0.1775257 0.0935063 -0.1746048 -1.7763821 3 O -2.2182667 -0.0567940 -0.2000076 -0.0471815 -1.6473540 0.0086281 -0.1979653 0.0063236 -1.7763821 4 O -1.7450595 -0.2260248 0.1074759 -0.2164123 -2.1205612 0.1688976 0.1044590 0.1682812 -1.7763821 5 O -1.8351049 0.2684001 0.0925317 0.2780126 -2.0305158 -0.1775257 0.0935063 -0.1746048 -1.7763821 6 O -2.2182667 -0.0567940 -0.2000076 -0.0471815 -1.6473540 0.0086281 -0.1979653 0.0063236 -1.7763821 7 O -1.7924936 -0.0427317 -0.0000000 0.0427317 -1.7924936 -0.0000000 0.0000000 -0.0000000 -1.6448977 8 O -1.6624733 0.0100826 -0.0000000 -0.0100826 -1.6624733 -0.0000000 0.0000000 -0.0000000 -2.1375020 9 O -1.6624733 0.0100826 -0.0000000 -0.0100826 -1.6624733 -0.0000000 0.0000000 -0.0000000 -2.1375020 10 Na 0.9419786 -0.0474590 0.0451984 -0.0385336 0.9360898 -0.1002183 -0.0149105 -0.1541330 0.8407238 11 Na 0.9747979 0.0195854 -0.1093908 0.0285108 0.9032705 0.0109662 -0.1260278 0.0899794 0.8407238 12 Na 0.9003261 0.0144855 0.0641924 0.0234109 0.9777423 0.0892521 0.1409384 0.0641536 0.8407238 13 Na 1.0525635 -0.0140651 -0.0679136 0.0208785 0.8178880 -0.1070867 -0.0522458 -0.0461938 1.0189503 14 Na 0.9747979 0.0195854 -0.1093908 0.0285108 0.9032705 0.0109662 -0.1260278 0.0899794 0.8407238 15 Na 0.9331446 0.0702645 -0.0000000 -0.0702645 0.9331446 -0.0000000 0.0000000 -0.0000000 0.8807804 16 Na 0.9331446 0.0702645 -0.0000000 -0.0702645 0.9331446 -0.0000000 0.0000000 -0.0000000 0.8807804 17 Na 0.9419786 -0.0474590 0.0451984 -0.0385336 0.9360898 -0.1002183 -0.0149105 -0.1541330 0.8407238 18 Na 0.8795072 -0.1207926 0.1266966 -0.0858490 0.9909444 -0.0052716 0.0661279 -0.0221493 1.0189503 19 Na 0.8736066 0.0824423 -0.0587830 0.1173859 0.9968450 0.1123583 -0.0138822 0.0683431 1.0189503 20 Na 0.8795072 -0.1207926 0.1266966 -0.0858490 0.9909444 -0.0052716 0.0661279 -0.0221493 1.0189503 21 Na 1.0525635 -0.0140651 -0.0679136 0.0208785 0.8178880 -0.1070867 -0.0522458 -0.0461938 1.0189503 22 Na 0.8736066 0.0824423 -0.0587830 0.1173859 0.9968450 0.1123583 -0.0138822 0.0683431 1.0189503 23 Na 0.9003261 0.0144855 0.0641924 0.0234109 0.9777423 0.0892521 0.1409384 0.0641536 0.8407238 24 Cd 1.8012267 0.0212409 -0.0000000 -0.0212409 1.8012267 -0.0000000 0.0000000 -0.0000000 1.8292948 25 Cd 1.8012267 0.0212409 -0.0000000 -0.0212409 1.8012267 -0.0000000 0.0000000 -0.0000000 1.8292948 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000021 (xxx) -0.00000021 (xxx) -0.00000021 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 5 ] 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: 0.58, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/73) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.965 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.130 ( 0.000 0.000 0.000) 0.000 3.132 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.344 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.600 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 3.916 ( 0.000 0.000 0.000) 0.000 4.066 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.520 ( 0.000 0.000 0.000) 0.000 4.709 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.826 ( 0.000 0.000 0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 4.913 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.763 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.872 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 5.990 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 6.518 ( 0.000 0.000 0.000) 0.000 6.771 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 7.078 ( 0.000 0.000 0.000) 0.000 7.129 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.328 ( 0.000 0.000 0.000) 0.000 7.479 ( 0.000 0.000 0.000) 0.000 7.479 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 7.962 ( 0.000 0.000 0.000) 0.000 8.248 ( 0.000 0.000 0.000) 0.000 8.280 ( 0.000 0.000 0.000) 0.000 8.474 ( 0.000 0.000 0.000) 0.000 8.474 ( 0.000 0.000 0.000) 0.000 8.572 ( 0.000 0.000 0.000) 0.000 8.631 ( 0.000 0.000 0.000) 0.000 8.706 ( 0.000 0.000 0.000) 0.000 8.706 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 8.955 ( 0.000 0.000 0.000) 0.000 9.270 ( 0.000 0.000 0.000) 0.000 9.270 ( 0.000 0.000 0.000) 0.000 9.293 ( 0.000 0.000 0.000) 0.000 9.293 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 9.344 ( 0.000 0.000 0.000) 0.000 9.817 ( 0.000 0.000 0.000) 0.000 10.679 ( 0.000 0.000 0.000) 0.000 12.172 ( 0.000 0.000 0.000) 0.000 12.228 ( 0.000 0.000 0.000) 0.000 12.228 ( 0.000 0.000 0.000) 0.000 12.454 ( 0.000 0.000 0.000) 0.000 12.454 ( 0.000 0.000 0.000) 0.000 12.668 ( 0.000 0.000 0.000) 0.000 14.124 ( 0.000 0.000 0.000) 0.000 14.203 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/73) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( 24.501 14.974 -0.425) 28.717 0.631 ( 28.795 15.740 -0.230) 32.817 1.032 ( 45.838 26.585 0.577) 52.992 2.404 ( -0.058 0.549 0.150) 0.572 2.443 ( 3.691 1.487 -0.222) 3.985 2.793 ( -8.339 -4.888 1.222) 9.743 3.107 ( -1.796 -0.395 -0.740) 1.982 3.190 ( 5.188 2.502 -1.826) 6.043 3.324 ( 5.893 3.215 0.658) 6.746 3.389 ( 6.802 3.600 1.916) 7.930 3.462 ( -2.884 -0.574 -2.319) 3.745 3.640 ( 4.277 -0.144 6.499) 7.782 3.658 ( 1.152 2.579 -4.446) 5.267 3.894 ( -2.264 -1.224 -1.841) 3.164 3.916 ( 0.908 0.594 0.350) 1.140 4.065 ( -0.600 -0.217 0.692) 0.941 4.242 ( -12.650 -7.699 -0.125) 14.809 4.486 ( -3.064 -1.432 -0.303) 3.396 4.577 ( -3.416 -2.867 -1.502) 4.706 4.629 ( -8.744 -1.865 5.726) 10.617 4.670 ( -6.008 -6.494 -6.122) 10.759 4.892 ( 5.811 7.585 -1.781) 9.720 4.966 ( 1.366 -4.549 4.029) 6.228 5.100 ( 9.637 8.047 1.481) 12.642 5.214 ( 3.551 1.149 -1.136) 3.901 5.567 ( -10.691 -6.060 -4.088) 12.951 5.729 ( -2.078 -4.044 6.326) 7.791 5.770 ( -4.659 1.486 -2.803) 5.636 5.870 ( 1.876 0.322 1.266) 2.287 6.015 ( 1.022 0.236 -1.498) 1.829 6.058 ( 6.302 2.915 2.379) 7.340 6.144 ( 7.406 1.883 -2.392) 8.007 6.164 ( 8.239 7.907 0.951) 11.459 6.454 ( 3.700 1.831 -0.110) 4.129 6.516 ( 0.024 0.046 -0.218) 0.224 6.688 ( -7.367 -4.285 -0.343) 8.529 6.894 ( -4.116 -2.032 0.486) 4.615 6.929 ( -5.321 -3.350 1.181) 6.398 7.042 ( -2.871 -1.882 -1.926) 3.936 7.198 ( 1.082 0.739 -1.018) 1.659 7.316 ( -1.001 -1.037 2.034) 2.493 7.415 ( -4.055 1.640 -5.398) 6.948 7.502 ( 4.412 -5.232 4.305) 8.085 7.565 ( 0.629 5.379 1.281) 5.565 7.787 ( -4.242 -2.705 1.513) 5.254 7.827 ( -4.909 -5.005 -6.089) 9.285 7.921 ( -3.774 2.923 2.647) 5.459 7.958 ( 1.480 -3.416 -1.128) 3.890 7.996 ( -1.673 0.131 3.136) 3.557 8.192 ( -2.328 -1.259 -0.661) 2.728 8.294 ( 1.292 0.612 -0.787) 1.632 8.379 ( -6.739 -4.264 0.933) 8.029 8.540 ( -5.052 -4.827 9.065) 11.445 8.577 ( -8.201 -2.064 -2.941) 8.954 8.637 ( 2.163 2.159 -4.200) 5.194 8.740 ( 1.749 -0.297 0.981) 2.027 8.861 ( 1.880 -0.350 -2.341) 3.023 8.936 ( -3.018 -0.151 0.566) 3.074 9.078 ( -3.058 -0.861 -8.124) 8.723 9.115 ( -5.149 -4.123 4.216) 7.829 9.307 ( -1.056 -1.353 -0.361) 1.754 9.368 ( 4.131 2.069 0.627) 4.662 9.500 ( 9.435 7.646 4.083) 12.813 9.571 ( 14.905 7.513 -1.563) 16.764 9.908 ( 7.526 4.316 0.064) 8.676 10.366 ( -3.171 -1.815 -0.888) 3.760 10.697 ( 1.410 0.810 -0.142) 1.632 12.154 ( -1.589 -0.926 0.038) 1.840 12.198 ( -2.766 -1.121 1.164) 3.204 12.239 ( 1.277 0.125 0.103) 1.287 12.496 ( 3.590 2.113 -0.154) 4.168 12.661 ( -0.593 -0.256 -0.296) 0.711 13.948 ( -3.498 -2.006 -0.148) 4.035 14.169 ( 3.541 2.039 -0.035) 4.086 14.233 ( 2.614 1.502 -0.093) 3.016 ======================= Grid point 2 (3/73) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 22.730 14.283 -0.605) 26.852 1.237 ( 27.342 14.339 -0.781) 30.884 1.971 ( 38.044 22.299 1.836) 44.136 2.418 ( 0.820 2.150 -0.600) 2.378 2.534 ( 5.696 0.855 0.331) 5.769 2.658 ( -3.984 -2.519 3.116) 5.650 3.100 ( 0.460 2.266 -2.195) 3.188 3.288 ( 1.435 1.110 -2.692) 3.247 3.383 ( 1.158 -1.524 1.032) 2.174 3.403 ( -1.177 1.354 -4.966) 5.280 3.549 ( 4.062 1.537 6.814) 8.081 3.627 ( -2.740 -2.206 -0.204) 3.524 3.721 ( -0.287 2.389 4.682) 5.264 3.823 ( -2.556 -1.538 -3.345) 4.482 3.935 ( -3.189 -4.178 -3.284) 6.198 3.941 ( -1.736 -2.224 2.053) 3.489 4.164 ( 2.929 1.140 -4.973) 5.883 4.395 ( -7.381 -1.866 5.310) 9.282 4.418 ( -3.196 -2.620 2.035) 4.606 4.519 ( -4.536 -0.060 -6.416) 7.858 4.607 ( -0.415 -0.925 -3.105) 3.267 4.895 ( -2.310 -5.407 9.725) 11.364 5.026 ( 3.081 5.037 -3.589) 6.909 5.197 ( -3.952 -3.927 0.130) 5.573 5.329 ( 6.536 7.346 2.278) 10.093 5.365 ( -5.886 -8.086 -10.109) 14.221 5.687 ( -2.863 0.061 1.512) 3.239 5.741 ( 0.682 1.876 10.272) 10.464 5.889 ( 1.077 2.597 1.561) 3.216 6.072 ( 4.633 -1.381 -0.540) 4.865 6.207 ( 7.830 -1.171 -2.619) 8.339 6.232 ( 0.839 3.301 -1.107) 3.581 6.349 ( 2.502 10.418 -0.002) 10.715 6.507 ( -2.306 -6.899 5.279) 8.988 6.517 ( 1.512 0.006 -0.258) 1.534 6.566 ( 4.055 2.639 -6.154) 7.828 6.764 ( -5.706 -2.551 0.213) 6.253 6.864 ( -3.312 -0.518 -0.689) 3.422 6.969 ( -2.190 -3.357 -1.961) 4.462 7.159 ( -5.404 -2.916 -2.176) 6.514 7.257 ( -3.847 -3.140 3.365) 5.999 7.366 ( -5.004 -0.615 -0.467) 5.063 7.472 ( -2.000 -2.591 0.104) 3.275 7.600 ( -3.338 0.928 0.040) 3.465 7.647 ( -4.863 -6.144 -4.592) 9.082 7.703 ( -3.405 -0.029 3.965) 5.227 7.868 ( -5.124 -0.390 1.802) 5.446 7.895 ( -2.939 -5.654 5.083) 8.151 7.969 ( -1.396 -0.648 -5.903) 6.101 8.185 ( -3.205 -1.021 3.634) 4.952 8.239 ( 0.882 2.440 -3.039) 3.996 8.293 ( -5.087 -4.701 2.609) 7.402 8.435 ( 1.431 1.502 0.650) 2.174 8.516 ( -1.147 0.382 2.244) 2.549 8.657 ( 0.748 -3.308 -5.326) 6.315 8.740 ( -0.770 -1.012 1.102) 1.683 8.861 ( -5.799 1.069 1.322) 6.044 8.885 ( 2.250 -1.759 -2.980) 4.128 9.011 ( -2.738 -1.007 3.291) 4.398 9.094 ( 1.041 1.733 -4.655) 5.075 9.272 ( -0.608 -2.823 0.603) 2.950 9.474 ( 5.048 3.721 0.746) 6.316 9.706 ( 7.856 5.141 1.441) 9.499 9.883 ( 12.951 8.065 -1.175) 15.302 10.102 ( 9.464 4.910 1.502) 10.767 10.281 ( -4.277 -2.239 -1.667) 5.107 10.730 ( 1.453 0.775 -0.448) 1.707 12.104 ( -3.008 -1.766 0.674) 3.553 12.132 ( -2.997 -1.483 1.021) 3.496 12.273 ( 2.398 0.786 0.117) 2.526 12.579 ( 2.341 0.306 -0.725) 2.470 12.668 ( 2.461 2.740 0.146) 3.686 13.850 ( -5.354 -3.032 -0.161) 6.155 14.259 ( 4.311 2.428 -0.536) 4.976 14.307 ( 3.781 2.189 0.333) 4.382 ======================= Grid point 3 (4/73) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( 19.783 12.935 -0.970) 23.657 1.792 ( 24.590 11.898 -1.552) 27.362 2.455 ( 4.552 2.873 1.933) 5.720 2.476 ( -1.734 -1.570 -0.581) 2.411 2.632 ( 4.216 2.626 1.193) 5.108 2.742 ( 15.487 7.172 4.463) 17.641 3.156 ( -0.814 4.348 -0.957) 4.526 3.176 ( -10.782 -1.497 1.380) 10.973 3.369 ( 0.045 -1.216 -5.611) 5.741 3.397 ( -2.731 -5.525 -0.004) 6.163 3.533 ( -5.053 -0.205 2.233) 5.528 3.614 ( 8.184 2.013 1.688) 8.595 3.716 ( 1.077 -2.153 1.816) 3.015 3.767 ( -1.123 0.273 -3.947) 4.113 3.944 ( 3.959 0.783 0.485) 4.064 3.973 ( 3.527 2.426 0.440) 4.303 4.146 ( -1.599 -3.927 -4.596) 6.253 4.271 ( -8.361 1.801 0.144) 8.554 4.420 ( 3.120 -0.631 0.632) 3.245 4.503 ( 0.479 3.022 -4.296) 5.274 4.635 ( 4.614 0.159 0.673) 4.666 4.817 ( -2.489 -1.516 8.691) 9.167 5.074 ( -2.063 -5.393 -3.106) 6.557 5.109 ( 0.275 1.525 -0.066) 1.551 5.172 ( -8.850 -4.129 -10.811) 14.569 5.398 ( -2.768 -0.808 0.988) 3.048 5.551 ( -10.580 -7.803 7.024) 14.905 5.844 ( 4.604 9.502 9.454) 14.173 5.980 ( 6.146 2.946 1.707) 7.026 6.109 ( 1.086 -1.320 1.872) 2.534 6.208 ( -1.153 1.895 0.110) 2.221 6.318 ( 7.050 -1.589 -10.924) 13.098 6.432 ( -0.211 5.797 -0.718) 5.845 6.484 ( 2.442 -4.132 10.153) 11.230 6.620 ( 5.558 3.934 -1.636) 7.003 6.650 ( 0.705 1.408 -7.581) 7.743 6.681 ( -0.452 0.485 1.033) 1.227 6.808 ( -3.530 1.314 -2.033) 4.280 6.914 ( -2.927 -8.863 -2.037) 9.553 6.934 ( -7.488 -4.657 -1.371) 8.924 7.139 ( -5.901 -4.110 2.127) 7.499 7.300 ( -2.018 -2.111 2.626) 3.927 7.399 ( -6.241 0.372 -2.304) 6.664 7.452 ( -6.519 -4.131 -2.705) 8.178 7.571 ( -5.162 0.117 0.697) 5.210 7.683 ( -1.428 1.228 1.796) 2.602 7.743 ( -3.558 -4.641 4.074) 7.127 7.836 ( -1.957 -4.677 2.639) 5.716 7.923 ( -1.460 1.806 -4.441) 5.012 8.156 ( 0.860 -0.454 -0.580) 1.132 8.206 ( -2.606 1.824 2.539) 4.070 8.321 ( 3.710 1.145 1.537) 4.176 8.464 ( -0.278 -0.415 -0.323) 0.595 8.513 ( 0.278 -2.996 -0.801) 3.114 8.649 ( 2.623 -0.101 -3.958) 4.749 8.709 ( -1.614 -0.917 0.551) 1.937 8.788 ( -3.623 1.234 2.303) 4.467 8.887 ( -0.357 -2.095 0.295) 2.145 8.996 ( -0.044 1.916 0.166) 1.923 9.128 ( 1.014 1.435 -5.189) 5.479 9.235 ( -0.471 -2.903 3.104) 4.276 9.592 ( 4.803 3.365 0.671) 5.903 9.849 ( 4.690 3.039 0.261) 5.595 10.122 ( 7.276 4.566 -0.459) 8.603 10.195 ( -2.814 -0.374 0.424) 2.870 10.287 ( 7.346 3.265 -0.820) 8.081 10.755 ( 0.947 0.366 -0.365) 1.079 12.032 ( -3.070 -1.844 1.134) 3.756 12.082 ( -1.820 -1.023 0.197) 2.097 12.332 ( 3.246 1.656 0.091) 3.645 12.557 ( -2.079 -2.255 -0.523) 3.111 12.800 ( 6.721 5.028 0.098) 8.394 13.722 ( -6.030 -3.411 -0.081) 6.928 14.345 ( 3.438 1.888 -1.155) 4.089 14.385 ( 3.040 1.786 0.973) 3.658 ======================= Grid point 4 (5/73) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 14.329 9.840 -1.300) 17.431 2.246 ( 17.416 7.576 -1.395) 19.044 2.320 ( -8.793 -6.932 1.005) 11.242 2.518 ( -0.817 0.643 0.514) 1.160 2.725 ( 3.849 1.061 0.616) 4.040 2.890 ( -1.447 2.564 3.007) 4.208 2.922 ( -8.872 -5.117 0.011) 10.242 3.215 ( -4.625 -0.266 -0.673) 4.681 3.256 ( 1.042 1.938 -0.131) 2.204 3.393 ( 0.966 -0.816 -0.722) 1.456 3.474 ( -0.527 -2.647 1.650) 3.164 3.655 ( -1.512 -1.171 -1.816) 2.637 3.773 ( 1.048 -0.767 -1.744) 2.174 3.828 ( 5.354 1.173 3.918) 6.737 3.974 ( -3.594 0.784 1.769) 4.082 4.031 ( -0.622 0.838 -2.221) 2.454 4.178 ( 2.438 4.353 -4.364) 6.629 4.309 ( 15.654 4.718 0.806) 16.370 4.454 ( 1.925 -0.758 -1.169) 2.376 4.532 ( -1.851 1.973 -1.677) 3.183 4.680 ( 0.106 -0.171 -3.127) 3.133 4.779 ( -4.464 -5.239 11.280) 13.214 4.993 ( -1.901 -2.137 -1.514) 3.236 5.014 ( 1.084 0.348 -11.411) 11.468 5.162 ( -2.891 4.297 0.404) 5.194 5.238 ( -11.319 -6.129 7.340) 14.817 5.314 ( -2.938 -5.704 -0.014) 6.416 6.009 ( 3.735 4.843 4.066) 7.345 6.092 ( -0.018 -0.914 -1.778) 1.999 6.137 ( 7.230 7.764 4.257) 11.431 6.273 ( 4.339 2.333 2.837) 5.685 6.381 ( -6.591 -3.586 -3.085) 8.113 6.414 ( 1.790 -4.682 -8.210) 9.619 6.455 ( -1.061 -0.826 7.122) 7.248 6.572 ( -6.940 -3.644 -3.378) 8.535 6.650 ( 5.180 2.939 -3.121) 6.724 6.749 ( -1.906 2.045 3.349) 4.362 6.802 ( 3.070 1.786 -0.306) 3.565 6.812 ( -0.565 -1.045 0.686) 1.371 6.964 ( 5.069 -0.292 -6.205) 8.018 6.998 ( -4.280 -3.472 1.845) 5.812 7.194 ( -4.876 -3.924 3.359) 7.103 7.308 ( -5.374 1.691 -2.858) 6.317 7.388 ( 0.101 -0.773 -0.597) 0.982 7.488 ( -2.890 -0.304 1.340) 3.200 7.635 ( -2.229 -2.995 1.002) 3.866 7.713 ( -1.517 5.148 0.113) 5.368 7.759 ( 0.227 -6.128 1.566) 6.329 7.960 ( 1.311 2.254 -0.911) 2.762 8.169 ( 0.628 -0.213 -0.567) 0.873 8.206 ( -0.357 1.238 0.287) 1.320 8.351 ( 0.149 -0.265 2.492) 2.510 8.449 ( -1.644 -0.210 1.411) 2.177 8.476 ( 1.344 -3.072 -3.502) 4.848 8.674 ( -1.218 0.067 -0.051) 1.221 8.731 ( 2.836 3.043 -2.258) 4.733 8.770 ( 0.647 -0.133 2.136) 2.236 8.840 ( -2.767 -1.788 0.828) 3.397 9.018 ( 0.488 0.931 -0.555) 1.188 9.152 ( 0.503 0.861 -4.305) 4.419 9.204 ( -0.447 -1.664 3.800) 4.172 9.678 ( 2.306 1.500 0.284) 2.766 9.918 ( 1.452 0.972 -0.033) 1.748 10.117 ( -1.595 -1.117 0.488) 2.008 10.269 ( 2.493 2.682 -1.105) 3.825 10.395 ( 2.886 0.983 0.271) 3.061 10.768 ( 0.323 0.058 -0.077) 0.337 11.983 ( -1.191 -0.737 0.450) 1.471 12.054 ( -0.670 -0.390 0.033) 0.776 12.408 ( 3.606 2.303 0.103) 4.280 12.489 ( -3.240 -2.529 -0.237) 4.117 12.934 ( 3.706 2.555 0.015) 4.502 13.611 ( -3.291 -1.879 -0.016) 3.790 14.399 ( 1.342 0.729 -0.706) 1.683 14.432 ( 1.095 0.649 0.635) 1.422 ======================= Grid point 10 (6/73) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 19.591 21.949 -4.046) 29.697 1.020 ( 9.613 28.971 -4.271) 30.821 1.744 ( 24.418 41.826 4.313) 48.624 2.410 ( 1.530 0.037 7.508) 7.663 2.492 ( 0.002 3.330 -9.809) 10.359 2.702 ( -1.939 -2.860 7.221) 8.005 3.092 ( 1.018 -0.698 -0.332) 1.278 3.285 ( 3.370 5.347 -4.136) 7.553 3.375 ( -1.072 1.418 0.555) 1.862 3.418 ( 1.473 -0.094 -1.427) 2.053 3.472 ( 0.351 0.937 0.078) 1.004 3.658 ( -0.705 0.243 1.947) 2.085 3.721 ( 3.511 3.616 -7.066) 8.679 3.848 ( -2.119 -3.745 4.873) 6.501 3.934 ( -0.786 0.003 -5.536) 5.591 4.028 ( -7.788 -10.133 3.347) 13.211 4.083 ( 2.208 2.472 5.418) 6.352 4.440 ( -1.559 -3.501 -1.051) 3.974 4.475 ( -5.786 -6.062 1.282) 8.477 4.505 ( -0.660 -7.514 1.383) 7.668 4.660 ( 1.569 1.723 3.873) 4.520 4.844 ( -3.896 -2.849 4.852) 6.844 5.062 ( -0.356 -2.263 -6.584) 6.971 5.160 ( 2.840 5.973 -4.618) 8.066 5.300 ( 0.917 0.274 2.717) 2.880 5.436 ( -2.486 -0.207 -3.478) 4.280 5.685 ( 0.738 -2.934 0.436) 3.056 5.750 ( 0.596 0.028 2.732) 2.797 5.889 ( 1.245 -0.769 -3.471) 3.767 6.075 ( -0.919 7.063 -2.321) 7.491 6.121 ( 1.552 4.024 2.861) 5.175 6.209 ( 2.443 2.459 0.129) 3.468 6.323 ( 7.637 4.946 0.417) 9.109 6.502 ( -2.076 2.339 7.741) 8.349 6.523 ( 0.620 0.576 -0.915) 1.246 6.579 ( -1.752 -2.598 -7.269) 7.916 6.796 ( -3.232 -6.623 -1.495) 7.520 6.868 ( -1.644 -3.525 2.223) 4.480 6.995 ( -2.245 -2.210 -1.081) 3.331 7.198 ( -0.716 -1.167 -2.654) 2.986 7.275 ( -2.213 -2.990 4.088) 5.527 7.397 ( 1.611 -6.415 2.510) 7.074 7.459 ( -6.451 -0.885 -2.400) 6.939 7.606 ( 3.717 -0.735 -2.442) 4.508 7.689 ( -4.709 -7.517 -2.752) 9.287 7.723 ( -6.488 -4.500 0.910) 7.948 7.826 ( -0.776 -6.255 0.898) 6.367 7.986 ( 0.384 2.147 4.945) 5.405 7.994 ( -1.426 -1.088 -5.914) 6.180 8.177 ( 1.335 2.168 3.682) 4.477 8.218 ( -4.041 -10.288 -0.856) 11.086 8.378 ( -0.463 6.467 -4.122) 7.682 8.461 ( 0.203 -7.214 5.507) 9.078 8.497 ( -0.519 -4.258 -3.719) 5.677 8.659 ( -7.251 -0.155 -3.491) 8.049 8.701 ( 2.835 0.739 2.968) 4.170 8.859 ( -0.401 -2.232 -1.206) 2.568 8.930 ( 0.101 -0.405 2.286) 2.323 9.018 ( -2.212 -3.079 6.462) 7.492 9.080 ( 0.752 -0.880 -1.156) 1.636 9.288 ( -2.665 -0.484 -1.198) 2.962 9.429 ( 3.616 4.491 -0.003) 5.766 9.722 ( 7.955 11.087 0.296) 13.649 9.749 ( 6.191 11.800 -0.269) 13.328 10.052 ( 5.414 9.908 -0.206) 11.293 10.305 ( -2.337 -4.264 -1.954) 5.240 10.721 ( 0.848 1.537 -0.328) 1.786 12.124 ( -1.329 -2.103 -0.175) 2.494 12.135 ( -1.996 -4.039 0.115) 4.507 12.281 ( 1.119 2.932 0.324) 3.155 12.562 ( 2.276 4.983 -0.136) 5.480 12.649 ( 0.272 -1.047 1.240) 1.646 13.880 ( -2.804 -4.937 -0.345) 5.688 14.235 ( 2.539 4.471 -0.321) 5.152 14.284 ( 2.057 3.564 0.005) 4.115 ======================= Grid point 11 (7/73) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 12.957 23.578 -3.684) 27.155 1.530 ( 22.020 16.330 -3.909) 27.691 2.403 ( 7.108 10.166 5.704) 13.653 2.486 ( 5.039 6.361 2.091) 8.381 2.533 ( 10.285 6.751 -2.311) 12.518 2.685 ( -0.140 5.102 6.121) 7.969 3.146 ( 5.162 2.023 -2.246) 5.982 3.304 ( -0.221 -6.024 -2.698) 6.604 3.317 ( -7.032 -0.093 -0.718) 7.070 3.432 ( -2.121 -2.009 -1.800) 3.431 3.536 ( 6.262 5.009 1.100) 8.094 3.635 ( -0.821 0.436 -0.427) 1.023 3.710 ( -8.193 -2.258 2.220) 8.784 3.811 ( -3.339 -1.428 4.399) 5.704 3.870 ( 4.439 -1.314 -3.308) 5.690 3.929 ( 1.677 1.482 -3.187) 3.894 4.106 ( -1.107 -5.025 2.077) 5.549 4.381 ( -3.571 -1.994 0.490) 4.119 4.406 ( 0.731 -1.374 1.634) 2.257 4.476 ( 2.453 -1.671 3.760) 4.790 4.661 ( -6.177 4.933 0.256) 7.909 4.778 ( 3.550 -3.760 10.450) 11.660 4.987 ( -1.350 -9.396 -8.458) 12.714 5.161 ( -3.761 -1.703 -2.743) 4.957 5.273 ( -0.978 1.942 -5.048) 5.496 5.448 ( -4.891 1.542 -5.480) 7.505 5.690 ( -3.994 3.622 6.580) 8.507 5.818 ( 7.033 3.789 5.053) 9.453 5.898 ( 1.901 -3.120 -1.077) 3.809 6.103 ( 0.651 2.235 -0.502) 2.382 6.155 ( 1.524 -0.710 -0.354) 1.718 6.298 ( 4.850 0.880 1.693) 5.212 6.349 ( -1.318 -4.509 1.397) 4.901 6.527 ( -1.581 1.451 -1.201) 2.459 6.568 ( 4.805 6.357 -4.494) 9.149 6.609 ( 2.840 3.139 -1.188) 4.396 6.708 ( -1.451 -1.892 -3.239) 4.022 6.825 ( 0.430 -2.966 0.929) 3.137 6.943 ( -3.611 1.118 -2.596) 4.585 7.061 ( -13.139 -6.969 -1.591) 14.958 7.204 ( -5.149 -3.035 6.766) 9.028 7.246 ( 0.205 -10.376 0.026) 10.378 7.421 ( -1.661 -4.849 -1.081) 5.239 7.518 ( -3.811 -2.971 -3.230) 5.813 7.617 ( -1.573 -4.097 2.079) 4.857 7.650 ( 0.766 -4.862 1.080) 5.039 7.758 ( -2.401 -0.220 -3.971) 4.646 7.934 ( -7.038 1.234 -1.124) 7.233 7.976 ( -2.034 -0.710 -2.764) 3.504 8.107 ( 0.771 -3.178 -1.666) 3.670 8.260 ( 2.928 4.029 8.016) 9.437 8.331 ( -5.768 1.541 1.716) 6.212 8.451 ( 2.016 -6.568 1.626) 7.060 8.472 ( -0.604 -0.275 -3.304) 3.370 8.605 ( 1.764 1.814 -2.324) 3.435 8.725 ( -0.305 0.689 -0.748) 1.061 8.847 ( -0.841 -2.416 2.404) 3.511 8.872 ( -2.233 -0.749 0.159) 2.361 8.994 ( 0.286 -0.979 5.771) 5.861 9.098 ( 2.130 -1.465 0.643) 2.664 9.232 ( -2.640 -1.148 -2.751) 3.982 9.548 ( 4.972 4.502 1.402) 6.852 9.874 ( 1.009 10.592 0.666) 10.661 10.010 ( 11.389 5.021 0.577) 12.460 10.213 ( 0.011 0.162 6.220) 6.222 10.245 ( 2.931 4.540 -9.765) 11.160 10.748 ( 0.779 1.073 -1.208) 1.793 12.058 ( -2.702 -2.996 0.682) 4.092 12.085 ( -0.989 -2.553 -0.525) 2.787 12.332 ( 1.095 4.335 0.609) 4.513 12.588 ( -2.653 1.112 0.367) 2.900 12.720 ( 7.008 2.287 0.774) 7.412 13.769 ( -4.530 -5.345 -0.358) 7.015 14.322 ( 2.766 3.920 -1.109) 4.924 14.358 ( 2.780 2.926 0.483) 4.065 ======================= Grid point 12 (8/73) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 12.042 18.214 -2.843) 22.020 2.011 ( 20.023 11.188 -3.995) 23.282 2.405 ( -5.288 -2.642 3.995) 7.135 2.530 ( 0.720 2.960 0.374) 3.070 2.661 ( 2.648 0.298 -0.735) 2.764 2.844 ( 2.519 -0.830 1.126) 2.881 3.138 ( -12.024 0.469 6.012) 13.451 3.266 ( 2.814 3.498 1.128) 4.629 3.282 ( -2.726 -3.656 2.911) 5.411 3.345 ( 2.036 -1.717 -2.272) 3.500 3.509 ( -6.614 -0.651 4.791) 8.193 3.670 ( 0.666 0.168 -0.167) 0.706 3.699 ( 1.822 0.126 -5.676) 5.962 3.795 ( 3.113 4.117 4.104) 6.594 3.990 ( 4.363 1.711 -0.867) 4.766 4.016 ( 2.532 0.119 -4.743) 5.378 4.098 ( 10.759 4.470 1.752) 11.782 4.250 ( -6.573 -3.911 -0.765) 7.687 4.389 ( 2.225 -4.720 -0.872) 5.290 4.505 ( 3.262 0.279 2.096) 3.888 4.651 ( -0.909 -0.847 1.700) 2.106 4.816 ( -2.732 -3.319 4.970) 6.571 4.916 ( 5.474 -0.860 -1.156) 5.660 5.085 ( -4.264 2.008 -3.997) 6.180 5.275 ( -1.329 -3.774 0.503) 4.033 5.317 ( -8.351 3.685 -10.279) 13.747 5.504 ( -18.980 0.881 9.345) 21.174 5.930 ( 6.999 -5.514 3.311) 9.505 6.002 ( 7.553 3.885 1.765) 8.675 6.183 ( 2.351 5.510 2.987) 6.694 6.187 ( 6.256 -2.308 -5.094) 8.391 6.310 ( 0.783 -1.780 -6.414) 6.703 6.357 ( 2.042 -5.455 2.710) 6.424 6.502 ( -2.655 1.814 2.369) 3.994 6.585 ( 0.211 -3.140 -6.956) 7.635 6.675 ( -6.241 -1.661 -2.314) 6.861 6.740 ( -0.502 -5.001 0.234) 5.032 6.779 ( 4.304 4.361 -0.038) 6.128 6.871 ( -3.361 -2.252 -5.942) 7.188 6.921 ( 0.952 9.703 -1.492) 9.863 7.067 ( -6.417 -3.294 7.983) 10.760 7.173 ( -0.448 -7.701 2.881) 8.234 7.357 ( 0.121 -2.168 -0.512) 2.231 7.440 ( -4.508 0.175 -5.142) 6.840 7.551 ( -3.974 -3.369 4.436) 6.843 7.610 ( 0.486 -4.283 -1.073) 4.443 7.708 ( -3.635 -3.824 -4.653) 7.034 7.818 ( -5.051 3.864 1.602) 6.558 7.977 ( 1.250 0.833 -4.987) 5.208 8.135 ( 1.683 1.799 -1.140) 2.715 8.240 ( -3.450 -0.519 2.226) 4.139 8.335 ( 0.941 -1.247 3.967) 4.263 8.425 ( -0.217 -4.100 -1.778) 4.474 8.463 ( 2.649 1.382 3.880) 4.897 8.685 ( 2.410 1.205 0.688) 2.781 8.723 ( -0.487 3.524 -3.437) 4.946 8.791 ( -2.644 -0.070 2.104) 3.380 8.856 ( -0.634 -1.423 0.964) 1.832 8.991 ( 0.855 -1.870 4.893) 5.307 9.113 ( 2.338 -3.062 2.449) 4.565 9.190 ( -0.563 -1.843 -4.067) 4.501 9.661 ( 3.219 4.259 2.236) 5.788 9.959 ( -0.923 6.719 0.728) 6.822 10.118 ( -0.286 -2.120 1.949) 2.895 10.238 ( 4.981 2.496 -4.280) 7.026 10.364 ( 2.923 4.096 0.106) 5.033 10.767 ( 0.408 0.964 -2.305) 2.531 11.997 ( -1.765 -1.529 0.267) 2.350 12.051 ( -0.453 -1.912 -0.668) 2.075 12.399 ( 1.882 4.317 0.674) 4.758 12.540 ( -4.013 1.027 0.710) 4.203 12.859 ( 6.928 0.994 0.565) 7.022 13.645 ( -4.189 -4.530 -0.343) 6.179 14.391 ( 1.580 2.647 -1.329) 3.357 14.419 ( 1.746 1.677 0.666) 2.511 ======================= Grid point 13 (9/73) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( -5.809 1.604 -0.197) 6.030 2.289 ( 1.546 6.472 -3.271) 7.415 2.366 ( 5.102 4.744 1.782) 7.191 2.494 ( -3.076 -2.722 -3.754) 5.565 2.724 ( 3.628 -0.725 1.400) 3.956 2.747 ( -1.842 -8.919 -3.776) 9.859 3.032 ( -4.811 7.892 8.803) 12.764 3.185 ( -1.910 -0.679 3.141) 3.738 3.292 ( -3.352 0.379 2.619) 4.271 3.379 ( 1.923 -1.871 2.970) 4.003 3.489 ( 2.408 3.883 3.366) 5.675 3.689 ( -2.455 2.373 -7.789) 8.505 3.709 ( 3.857 -0.045 -0.263) 3.867 3.885 ( 4.460 -0.445 5.470) 7.072 3.936 ( -4.472 -2.138 3.224) 5.913 4.010 ( -0.674 -2.646 -5.690) 6.311 4.160 ( -1.481 -5.340 0.342) 5.552 4.386 ( 9.019 0.915 -4.454) 10.100 4.438 ( 7.429 -3.288 -1.833) 8.328 4.518 ( -9.736 -3.691 -2.142) 10.630 4.653 ( -3.889 -2.751 9.710) 10.815 4.721 ( 10.119 6.531 1.523) 12.140 4.951 ( -3.010 -1.158 -4.653) 5.662 5.097 ( -0.783 -2.181 3.306) 4.037 5.194 ( -3.689 6.847 4.292) 8.883 5.234 ( -5.347 3.211 3.647) 7.226 5.342 ( -0.795 9.371 -8.414) 12.619 5.982 ( 5.406 -5.680 4.429) 9.005 6.041 ( -4.282 -6.173 -8.682) 11.482 6.189 ( -2.575 -8.637 1.415) 9.123 6.294 ( 6.884 -0.480 -3.762) 7.859 6.311 ( 2.857 2.851 -1.559) 4.326 6.362 ( 2.711 -0.056 -1.828) 3.270 6.469 ( -1.540 1.602 3.253) 3.939 6.512 ( -0.587 -1.467 -2.722) 3.147 6.659 ( 2.379 -1.131 -0.195) 2.641 6.743 ( 1.617 -0.532 -3.974) 4.323 6.807 ( -2.572 -1.491 -4.570) 5.452 6.840 ( -1.137 1.023 1.263) 1.984 6.978 ( 0.838 -0.570 7.137) 7.208 7.045 ( -0.999 7.679 5.369) 9.423 7.143 ( 2.134 1.109 -1.088) 2.640 7.336 ( -6.674 0.712 -1.232) 6.824 7.373 ( 0.217 -0.395 -1.164) 1.248 7.466 ( -0.577 -2.636 1.381) 3.031 7.591 ( 3.014 -0.232 -2.081) 3.670 7.644 ( 1.112 -4.950 -2.444) 5.631 7.833 ( -0.836 6.703 -1.691) 6.963 7.985 ( -1.170 -1.499 -3.730) 4.187 8.141 ( -0.812 -2.512 -1.190) 2.896 8.212 ( -0.620 1.056 2.714) 2.977 8.337 ( 2.439 -0.496 -0.539) 2.547 8.406 ( 1.494 -2.160 -0.932) 2.787 8.530 ( 1.211 3.595 6.369) 7.413 8.680 ( -1.270 0.381 0.843) 1.571 8.748 ( -2.767 -0.410 1.145) 3.022 8.780 ( 1.190 0.391 -2.226) 2.554 8.831 ( -0.867 1.831 0.095) 2.029 8.983 ( 1.076 -3.363 5.538) 6.568 9.116 ( 1.907 -3.665 5.449) 6.838 9.186 ( 1.949 -1.174 -6.432) 6.823 9.712 ( -1.476 2.166 2.413) 3.563 9.978 ( -2.052 3.567 1.773) 4.481 10.099 ( 0.049 0.235 -2.059) 2.073 10.285 ( -1.225 -0.782 -1.809) 2.321 10.414 ( 0.504 0.725 1.584) 1.814 10.777 ( -0.344 0.908 -3.059) 3.209 11.976 ( 0.051 0.019 -0.419) 0.423 12.037 ( 0.694 -1.191 -0.690) 1.541 12.451 ( -0.743 -0.268 0.371) 0.873 12.501 ( -1.848 5.857 1.162) 6.250 12.925 ( 1.343 -3.394 0.597) 3.698 13.580 ( 0.712 -1.266 -0.376) 1.500 14.418 ( -0.590 1.131 -0.188) 1.289 14.441 ( -0.234 0.358 -0.385) 0.576 ======================= Grid point 15 (10/73) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.826 ( -20.224 -3.567 -0.704) 20.549 2.079 ( -21.981 -9.502 -1.901) 24.022 2.453 ( 2.609 4.161 0.532) 4.940 2.496 ( -1.783 0.191 1.866) 2.589 2.678 ( -0.841 -2.920 -3.931) 4.968 2.837 ( 4.224 -1.234 -0.920) 4.496 3.056 ( 0.328 6.880 3.306) 7.640 3.160 ( -3.557 -1.397 0.188) 3.826 3.299 ( 5.292 3.071 1.928) 6.415 3.390 ( 2.830 -2.739 2.124) 4.475 3.540 ( -1.531 3.970 1.285) 4.445 3.711 ( 2.444 0.908 -1.172) 2.858 3.756 ( -2.739 3.728 -3.029) 5.529 3.850 ( -11.633 0.739 3.091) 12.059 3.897 ( 4.830 -7.222 2.398) 9.013 3.986 ( -0.986 -3.044 -3.051) 4.422 4.080 ( 2.524 -4.934 5.396) 7.735 4.254 ( -7.796 0.044 2.638) 8.231 4.445 ( 1.255 -5.702 -0.180) 5.842 4.474 ( 1.508 -0.388 -1.280) 2.015 4.690 ( 4.196 1.748 3.284) 5.607 4.786 ( -5.582 -0.058 -2.732) 6.215 4.957 ( 7.385 -7.517 5.190) 11.746 5.102 ( -2.922 4.357 -3.500) 6.306 5.180 ( 4.919 5.393 2.371) 7.675 5.390 ( 4.082 11.025 4.304) 12.520 5.514 ( 7.016 13.994 -7.893) 17.531 5.833 ( -6.324 -11.244 -11.679) 17.402 5.995 ( 1.590 -5.819 1.137) 6.138 6.097 ( -2.209 -3.085 2.831) 4.734 6.247 ( -4.058 -0.923 -3.610) 5.509 6.354 ( 1.748 -3.411 1.845) 4.253 6.416 ( -2.016 -2.443 0.017) 3.168 6.501 ( 2.364 0.192 -3.422) 4.164 6.588 ( 4.505 -0.532 2.869) 5.367 6.661 ( 2.852 2.266 1.168) 3.825 6.691 ( -5.925 0.644 -3.045) 6.693 6.814 ( -1.595 0.257 -2.229) 2.753 6.862 ( 5.838 3.010 -0.455) 6.584 6.967 ( -1.494 1.522 4.868) 5.315 7.111 ( 4.152 1.679 4.696) 6.489 7.202 ( 2.544 -0.248 -0.438) 2.594 7.297 ( 3.972 1.462 0.774) 4.303 7.404 ( 2.579 1.268 -0.055) 2.874 7.491 ( 4.631 -1.080 -0.135) 4.757 7.615 ( 2.438 -4.256 -3.921) 6.279 7.727 ( 5.767 7.780 -4.900) 10.853 7.895 ( -1.304 4.581 -6.504) 8.061 7.922 ( -1.655 0.267 3.403) 3.793 8.108 ( 1.366 -4.796 -3.249) 5.951 8.206 ( -0.496 1.270 3.847) 4.081 8.372 ( -2.066 0.907 1.680) 2.813 8.425 ( 2.882 -0.862 -1.469) 3.348 8.551 ( 0.501 -1.688 3.970) 4.343 8.676 ( -0.498 1.993 2.897) 3.551 8.709 ( -1.585 0.833 -0.022) 1.790 8.754 ( -1.720 -0.325 -2.531) 3.077 8.878 ( 3.083 1.273 -1.341) 3.595 8.962 ( 0.121 -2.901 6.310) 6.946 9.107 ( 0.887 -3.090 5.797) 6.629 9.223 ( 2.967 -0.239 -5.329) 6.104 9.653 ( -5.595 -0.917 1.574) 5.884 9.958 ( -5.595 4.492 0.998) 7.244 10.133 ( 3.572 0.459 -1.658) 3.964 10.191 ( -6.380 -4.790 0.304) 7.984 10.382 ( -4.926 -0.463 -0.325) 4.959 10.771 ( -1.044 0.185 -2.168) 2.414 11.999 ( 2.221 0.786 -0.970) 2.547 12.051 ( 1.865 -0.568 -0.595) 2.038 12.396 ( -4.172 0.534 0.344) 4.220 12.562 ( 1.080 4.988 1.322) 5.272 12.841 ( -4.727 -6.478 0.490) 8.034 13.644 ( 5.977 1.342 -0.293) 6.132 14.392 ( -3.059 0.007 0.735) 3.146 14.418 ( -2.325 -0.709 -1.212) 2.716 ======================= Grid point 16 (11/73) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( -25.329 -0.792 -2.543) 25.469 1.574 ( -27.138 -10.057 -2.984) 29.095 2.419 ( -5.371 0.610 3.902) 6.667 2.443 ( -21.669 -3.896 2.560) 22.164 2.553 ( -3.400 -3.699 -4.893) 7.013 2.711 ( -6.445 0.642 3.515) 7.369 3.100 ( -1.903 0.125 -0.273) 1.926 3.231 ( 8.964 3.706 -2.595) 10.041 3.374 ( 3.049 -0.132 2.914) 4.220 3.477 ( -9.351 1.530 1.525) 9.597 3.485 ( 6.819 -2.342 -1.838) 7.441 3.649 ( -3.998 -0.719 -4.789) 6.280 3.734 ( 0.116 4.137 0.974) 4.252 3.787 ( 0.585 1.624 1.189) 2.096 3.911 ( 4.516 -5.305 -2.828) 7.519 3.939 ( -0.432 -0.604 1.036) 1.275 4.127 ( 3.381 -3.645 9.639) 10.846 4.318 ( 6.020 6.087 -0.868) 8.605 4.416 ( 0.846 -2.394 -1.543) 2.972 4.450 ( -1.709 0.372 6.286) 6.525 4.669 ( -3.678 3.561 5.449) 7.477 4.826 ( 5.328 -3.752 -1.903) 6.789 4.978 ( 5.161 -4.392 -1.202) 6.883 5.155 ( 4.130 3.026 -5.404) 7.444 5.277 ( 1.428 0.771 1.633) 2.302 5.495 ( -3.256 6.503 2.560) 7.710 5.663 ( -1.234 -0.393 -6.327) 6.458 5.736 ( 1.327 3.748 -6.391) 7.527 5.909 ( -3.696 -2.657 -2.945) 5.421 6.132 ( 7.861 -3.167 4.316) 9.511 6.185 ( -3.667 2.238 -1.120) 4.440 6.263 ( -5.619 -7.707 1.678) 9.684 6.350 ( -2.455 1.124 8.082) 8.521 6.528 ( -1.613 0.424 -11.071) 11.196 6.566 ( -2.472 -0.436 -3.377) 4.207 6.637 ( -3.290 -1.570 7.030) 7.919 6.698 ( 1.810 1.025 -2.585) 3.318 6.807 ( 1.974 0.460 1.451) 2.493 6.959 ( 1.793 0.664 0.703) 2.037 7.103 ( 8.318 8.275 0.124) 11.734 7.211 ( 8.695 0.310 2.552) 9.067 7.235 ( 4.814 -5.300 0.422) 7.172 7.406 ( 5.285 0.756 -0.613) 5.374 7.508 ( 7.596 2.134 -0.071) 7.891 7.580 ( 7.042 1.191 0.825) 7.189 7.630 ( 1.770 -1.291 -2.194) 3.101 7.829 ( -1.632 -3.984 -4.999) 6.598 7.901 ( 5.668 8.049 -6.611) 11.859 7.978 ( 0.498 3.353 2.735) 4.355 8.108 ( 2.615 -2.153 -1.545) 3.723 8.267 ( 3.053 6.563 4.392) 8.466 8.279 ( -4.341 -2.320 3.426) 5.997 8.452 ( 1.074 -2.258 -3.888) 4.623 8.520 ( -2.696 -1.740 -0.033) 3.209 8.664 ( 1.980 -5.668 0.869) 6.066 8.707 ( -1.372 3.007 2.985) 4.453 8.786 ( 3.309 2.841 -2.756) 5.159 8.935 ( 1.751 -3.436 3.280) 5.063 8.950 ( 1.498 3.763 2.439) 4.728 9.087 ( -0.266 -1.875 4.524) 4.904 9.267 ( 2.350 -0.343 -2.907) 3.754 9.536 ( -6.540 -1.569 0.650) 6.757 9.874 ( -10.052 5.166 -0.377) 11.308 9.995 ( -10.002 -7.112 1.186) 12.330 10.214 ( 4.439 0.411 2.845) 5.288 10.247 ( -9.534 -0.849 -5.566) 11.072 10.749 ( -1.421 -0.263 -0.776) 1.640 12.058 ( 3.892 0.801 -0.955) 4.086 12.084 ( 2.623 -0.387 -0.374) 2.678 12.336 ( -4.013 0.986 0.225) 4.139 12.617 ( 0.481 3.586 1.536) 3.931 12.688 ( -5.809 -5.545 0.246) 8.034 13.768 ( 6.903 1.307 -0.239) 7.030 14.323 ( -4.821 -0.508 0.180) 4.851 14.357 ( -3.892 -0.926 -0.587) 4.044 ======================= Grid point 21 (12/73) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 15.090 16.065 -3.432) 22.307 1.922 ( 6.793 23.568 -3.410) 24.764 2.442 ( -0.682 1.989 4.995) 5.419 2.538 ( 1.505 0.934 0.141) 1.777 2.649 ( -0.307 -0.037 -2.906) 2.923 2.821 ( -0.447 -0.056 2.750) 2.787 3.177 ( 7.926 1.942 0.295) 8.166 3.213 ( 5.546 -1.561 2.220) 6.175 3.296 ( -6.367 -0.224 2.594) 6.879 3.342 ( -3.405 -6.021 0.630) 6.945 3.601 ( -0.262 -0.901 2.818) 2.970 3.677 ( -2.042 1.668 0.471) 2.678 3.738 ( -6.313 2.313 0.416) 6.737 3.811 ( 0.799 3.674 4.069) 5.540 3.919 ( 11.303 7.217 -4.621) 14.184 3.959 ( 1.950 0.567 -1.598) 2.584 4.015 ( -2.335 -2.924 2.667) 4.595 4.289 ( 0.024 -4.499 3.475) 5.685 4.359 ( -3.989 -0.443 -5.389) 6.719 4.461 ( -0.489 -2.325 4.450) 5.045 4.721 ( -2.694 -0.520 2.232) 3.537 4.808 ( -1.369 1.152 6.608) 6.846 4.829 ( 2.448 -0.441 -4.304) 4.971 5.148 ( 0.170 1.843 -2.663) 3.243 5.240 ( -1.323 -6.646 -0.392) 6.788 5.506 ( -4.995 4.550 -3.854) 7.778 5.734 ( 3.993 -1.600 -0.932) 4.401 5.794 ( 9.864 -8.625 -3.281) 13.508 5.830 ( -10.671 -1.080 3.652) 11.330 6.077 ( 4.063 0.816 -1.572) 4.433 6.207 ( -0.701 3.438 1.353) 3.761 6.314 ( -2.663 -2.395 -4.647) 5.867 6.357 ( -0.156 5.790 3.568) 6.802 6.518 ( 0.499 -2.422 -9.084) 9.415 6.573 ( -2.057 -1.461 1.577) 2.976 6.677 ( 2.199 1.751 1.989) 3.444 6.742 ( 4.158 2.487 -1.191) 4.990 6.794 ( -3.631 -0.745 -3.353) 4.998 6.880 ( -5.727 -8.105 -1.020) 9.977 7.011 ( -1.794 0.029 1.961) 2.658 7.066 ( 0.145 -3.193 -1.474) 3.519 7.173 ( -3.499 1.481 8.986) 9.756 7.347 ( -0.531 -2.526 -1.050) 2.786 7.463 ( -2.539 -3.659 -0.208) 4.458 7.488 ( 4.000 -7.648 0.293) 8.636 7.570 ( -2.430 -3.052 -3.907) 5.521 7.811 ( -5.392 3.060 -7.269) 9.553 7.877 ( 2.306 -6.356 -7.210) 9.884 7.959 ( -3.599 1.459 0.880) 3.982 8.115 ( 5.016 -0.948 0.507) 5.130 8.240 ( 0.653 -4.349 3.607) 5.688 8.379 ( 1.667 0.866 3.939) 4.364 8.391 ( -5.692 4.382 4.764) 8.620 8.446 ( -2.862 -2.484 -0.642) 3.844 8.680 ( 1.163 3.397 0.404) 3.613 8.756 ( 1.304 2.332 -3.725) 4.584 8.793 ( 2.834 -2.217 1.764) 4.008 8.853 ( -2.450 -0.877 1.294) 2.906 8.970 ( 1.006 -1.486 5.732) 6.006 9.064 ( -1.033 -1.540 4.079) 4.481 9.201 ( -3.198 -2.567 -3.766) 5.568 9.650 ( 3.995 6.055 2.179) 7.575 10.027 ( 0.472 1.414 3.595) 3.892 10.100 ( 3.126 7.434 1.407) 8.186 10.171 ( 2.553 -0.838 -5.623) 6.232 10.372 ( 2.116 5.115 -0.580) 5.566 10.770 ( 0.569 1.347 -3.121) 3.447 12.007 ( -1.300 -2.108 -0.538) 2.534 12.043 ( -1.088 -1.889 -0.672) 2.281 12.406 ( 1.887 3.062 0.482) 3.629 12.622 ( -1.412 1.812 1.770) 2.900 12.762 ( 3.903 2.820 0.539) 4.846 13.658 ( -3.402 -5.980 -0.450) 6.895 14.394 ( 1.771 3.293 -0.748) 3.813 14.410 ( 1.469 2.411 -0.070) 2.824 ======================= Grid point 22 (13/73) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.175 ( 5.775 10.231 -4.602) 12.618 2.226 ( 10.050 12.485 -1.961) 16.147 2.420 ( -4.365 5.212 3.353) 7.581 2.533 ( -3.427 -3.999 -4.891) 7.187 2.643 ( 3.944 -1.634 1.430) 4.503 2.730 ( -3.671 -7.840 -0.541) 8.674 3.168 ( -5.115 0.907 6.846) 8.594 3.238 ( -3.230 0.212 4.021) 5.162 3.311 ( 3.276 -2.380 4.058) 5.733 3.324 ( 2.857 2.782 8.022) 8.958 3.510 ( -4.423 0.885 6.123) 7.605 3.647 ( -0.248 -1.105 1.416) 1.813 3.737 ( 3.886 -1.614 1.084) 4.346 3.855 ( -2.825 5.035 -4.280) 7.187 3.949 ( 2.129 -3.247 -1.784) 4.273 4.001 ( -1.684 0.862 -0.143) 1.897 4.116 ( 3.052 -7.134 -3.150) 8.375 4.268 ( 4.606 0.315 -4.762) 6.632 4.298 ( 0.047 -1.671 -7.794) 7.971 4.576 ( 10.144 7.412 8.989) 15.448 4.630 ( -7.400 0.743 -0.671) 7.467 4.720 ( -0.129 -3.611 0.224) 3.620 4.991 ( 3.832 3.947 0.297) 5.510 5.100 ( -5.811 -3.859 1.427) 7.120 5.215 ( 2.222 6.435 4.307) 8.056 5.498 ( -4.929 6.752 -5.553) 10.036 5.507 ( -17.060 1.687 9.231) 19.471 5.790 ( 7.190 -7.881 -0.165) 10.669 5.948 ( 11.742 -6.293 -6.803) 14.959 6.104 ( -2.614 -11.291 -2.641) 11.887 6.191 ( 0.037 -0.758 -10.392) 10.420 6.290 ( 3.617 4.664 1.864) 6.190 6.377 ( -1.260 2.028 1.731) 2.949 6.481 ( -3.545 -6.031 1.311) 7.118 6.568 ( 2.002 3.411 -5.868) 7.076 6.648 ( -5.470 2.111 -1.084) 5.963 6.711 ( 1.811 -0.725 0.033) 1.951 6.792 ( -0.265 -5.246 -3.978) 6.589 6.830 ( 1.839 -1.408 0.233) 2.328 6.978 ( -1.230 -1.523 6.195) 6.497 7.119 ( 2.893 6.057 -2.942) 7.329 7.187 ( -3.180 9.190 6.453) 11.670 7.334 ( 0.198 -0.233 -0.262) 0.402 7.401 ( 0.875 -3.981 -0.488) 4.105 7.465 ( -0.223 -6.196 0.939) 6.271 7.556 ( 3.124 0.774 -4.449) 5.491 7.665 ( -11.127 -0.515 -5.710) 12.517 7.872 ( 2.848 -3.917 -7.642) 9.047 7.949 ( -0.788 2.828 1.226) 3.181 8.169 ( -0.261 -5.570 1.576) 5.795 8.243 ( 4.336 3.362 0.465) 5.506 8.279 ( -5.097 0.724 3.565) 6.263 8.373 ( 0.004 -1.846 -0.820) 2.019 8.483 ( 3.169 -2.319 7.489) 8.456 8.719 ( 0.366 3.610 0.826) 3.721 8.766 ( -0.793 0.356 -1.617) 1.836 8.810 ( -1.465 1.607 -0.763) 2.304 8.865 ( 0.654 2.950 0.351) 3.042 8.954 ( -0.725 -1.681 5.194) 5.507 9.038 ( 1.730 -4.345 5.731) 7.397 9.140 ( -0.017 -3.440 -4.095) 5.349 9.759 ( 1.246 5.970 3.104) 6.843 9.985 ( -0.874 -4.214 3.793) 5.736 10.164 ( -2.122 6.674 -2.672) 7.496 10.267 ( 4.121 0.782 -4.309) 6.014 10.408 ( 0.079 0.163 3.620) 3.625 10.792 ( 0.149 1.474 -5.384) 5.584 11.980 ( -0.579 -0.210 -0.576) 0.843 12.015 ( 0.012 -1.712 -0.876) 1.923 12.449 ( 0.775 0.976 0.652) 1.407 12.619 ( -3.561 6.691 1.572) 7.741 12.837 ( 4.446 -3.186 0.982) 5.557 13.565 ( -1.537 -3.381 -0.645) 3.770 14.436 ( 0.256 1.828 -1.000) 2.099 14.445 ( 0.627 0.981 0.062) 1.167 ======================= Grid point 23 (14/73) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -14.672 1.844 -1.839) 14.901 2.307 ( -13.520 -5.788 -3.730) 15.173 2.471 ( 1.534 4.167 0.801) 4.512 2.528 ( 3.021 6.542 0.919) 7.264 2.582 ( 1.593 -6.722 -5.021) 8.540 2.725 ( 6.058 0.055 1.869) 6.340 3.170 ( 0.931 4.278 5.965) 7.399 3.206 ( -3.545 4.545 5.373) 7.880 3.300 ( -1.632 -0.337 3.949) 4.286 3.318 ( -0.046 -3.233 5.787) 6.629 3.564 ( 3.348 2.421 6.515) 7.715 3.664 ( 4.451 0.119 -1.364) 4.657 3.739 ( 0.608 -8.987 4.232) 9.952 3.864 ( -2.486 8.824 -1.228) 9.250 3.925 ( 0.720 -1.894 -4.156) 4.624 3.989 ( -0.709 0.091 1.774) 1.912 4.058 ( -3.641 -2.981 -5.330) 7.110 4.308 ( 6.771 -6.010 -3.711) 9.785 4.344 ( 2.022 -4.401 -9.392) 10.568 4.516 ( -11.216 1.832 7.228) 13.468 4.656 ( 0.163 2.755 1.976) 3.394 4.764 ( 6.211 -5.092 0.648) 8.058 4.944 ( -7.685 1.883 0.393) 7.922 5.112 ( 5.415 2.450 2.272) 6.363 5.247 ( -9.788 -0.369 4.023) 10.589 5.396 ( 6.850 12.582 7.453) 16.149 5.607 ( 1.581 14.791 -4.454) 15.528 5.823 ( 6.098 -10.299 -0.309) 11.973 5.839 ( -6.316 -11.787 -9.866) 16.618 6.093 ( 3.867 -2.333 0.983) 4.622 6.219 ( 5.552 -2.857 -10.408) 12.137 6.304 ( -4.963 -1.929 -2.024) 5.696 6.414 ( 3.286 -0.322 4.345) 5.457 6.471 ( 6.244 0.871 -0.094) 6.305 6.543 ( -5.493 1.988 -3.555) 6.838 6.664 ( 0.775 2.216 0.238) 2.360 6.754 ( 4.311 0.761 -1.670) 4.685 6.777 ( 1.972 -2.241 -4.304) 5.238 6.798 ( -1.125 -2.637 0.707) 2.953 6.976 ( 1.532 0.196 5.980) 6.177 7.114 ( -6.320 0.857 0.465) 6.395 7.274 ( 1.060 8.780 3.692) 9.583 7.312 ( -6.876 -3.912 1.225) 8.005 7.372 ( 1.858 -0.442 0.705) 2.036 7.408 ( 3.057 -1.124 -1.028) 3.415 7.549 ( -0.234 -2.207 -6.088) 6.480 7.701 ( 6.649 8.226 -5.670) 12.001 7.873 ( 2.940 -7.495 -7.872) 11.260 7.975 ( -1.178 4.911 2.694) 5.723 8.085 ( -2.065 -1.597 -0.384) 2.639 8.233 ( -1.801 0.202 2.814) 3.347 8.366 ( 4.052 1.301 1.863) 4.645 8.375 ( 2.777 -0.229 -0.657) 2.863 8.470 ( 0.836 -6.431 7.536) 9.943 8.733 ( -3.498 -0.131 -0.153) 3.504 8.763 ( -0.262 4.413 0.615) 4.463 8.790 ( -1.623 1.065 -2.640) 3.277 8.865 ( -2.493 0.625 1.758) 3.114 8.946 ( 0.819 0.185 4.513) 4.590 9.042 ( 3.017 -3.499 5.893) 7.488 9.147 ( 3.936 -2.210 -3.996) 6.029 9.757 ( -6.021 2.014 2.947) 7.000 9.986 ( 4.209 -1.412 4.187) 6.103 10.172 ( -3.989 5.985 -4.743) 8.616 10.247 ( -4.606 -3.212 -1.933) 5.939 10.416 ( 0.389 -0.453 3.151) 3.207 10.793 ( -1.195 0.520 -5.434) 5.588 11.981 ( 0.524 0.370 -0.804) 1.029 12.015 ( 1.481 -0.872 -0.799) 1.895 12.447 ( -1.456 0.004 0.597) 1.574 12.632 ( -2.864 6.201 1.654) 7.028 12.828 ( -0.366 -5.412 0.967) 5.509 13.565 ( 3.675 -0.351 -0.642) 3.747 14.436 ( -1.638 0.696 0.142) 1.786 14.444 ( -1.205 -0.073 -1.050) 1.601 ======================= Grid point 31 (15/73) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( -0.000 -0.000 -5.477) 5.477 2.404 ( -2.686 -5.371 -1.393) 6.164 2.404 ( 2.686 5.371 -1.393) 6.164 2.566 ( -2.377 -4.754 -1.209) 5.451 2.566 ( 2.377 4.754 -1.209) 5.451 2.649 ( 0.000 -0.000 2.984) 2.984 3.170 ( -0.000 -0.000 5.556) 5.556 3.264 ( -0.810 -1.619 4.596) 4.940 3.264 ( 0.810 1.619 4.596) 4.940 3.376 ( 0.000 0.000 14.607) 14.607 3.557 ( -2.098 -4.195 7.563) 8.899 3.557 ( 2.098 4.195 7.563) 8.899 3.715 ( -0.000 -0.000 -4.965) 4.965 3.935 ( 0.000 -0.000 -4.217) 4.217 3.990 ( -1.212 -2.425 0.718) 2.804 3.990 ( 1.212 2.425 0.718) 2.804 3.992 ( 0.000 -0.000 -7.199) 7.199 4.259 ( -1.326 -2.651 -9.467) 9.920 4.259 ( 1.326 2.651 -9.467) 9.920 4.623 ( -0.000 -0.000 5.071) 5.071 4.684 ( -0.860 -1.720 -0.349) 1.955 4.684 ( 0.860 1.720 -0.349) 1.955 5.064 ( -1.294 -2.588 3.773) 4.755 5.064 ( 1.294 2.588 3.773) 4.755 5.331 ( -0.000 -0.000 3.087) 3.087 5.497 ( -3.665 -7.329 10.859) 13.604 5.497 ( 3.665 7.329 10.859) 13.604 5.844 ( -2.919 -5.837 -13.631) 15.113 5.844 ( 2.919 5.837 -13.631) 15.113 5.907 ( -0.000 0.000 -4.636) 4.636 6.194 ( -0.000 -0.000 -3.184) 3.184 6.372 ( -1.607 -3.214 -0.604) 3.644 6.372 ( 1.607 3.214 -0.604) 3.644 6.388 ( -0.000 -0.000 0.557) 0.557 6.662 ( 0.000 0.000 -8.174) 8.174 6.676 ( -0.813 -1.627 -0.081) 1.821 6.676 ( 0.813 1.627 -0.081) 1.821 6.759 ( -1.484 -2.968 1.315) 3.570 6.759 ( 1.484 2.968 1.315) 3.570 6.966 ( -0.000 -0.000 3.633) 3.633 7.256 ( -2.593 -5.186 -1.105) 5.903 7.256 ( 2.593 5.186 -1.105) 5.903 7.341 ( -0.000 0.000 8.092) 8.092 7.358 ( -1.271 -2.542 -1.703) 3.313 7.358 ( 1.271 2.542 -1.703) 3.313 7.649 ( -2.522 -5.044 -5.319) 7.752 7.649 ( 2.522 5.044 -5.319) 7.752 7.748 ( -0.000 -0.000 -6.379) 6.379 8.054 ( -2.336 -4.671 1.907) 5.560 8.054 ( 2.336 4.671 1.907) 5.560 8.231 ( -0.000 -0.000 -0.467) 0.467 8.356 ( -0.000 -0.000 -0.746) 0.746 8.388 ( -2.514 -5.028 5.675) 7.988 8.388 ( 2.514 5.028 5.675) 7.988 8.743 ( -0.000 -0.000 -2.092) 2.092 8.816 ( -0.829 -1.657 -0.743) 1.996 8.816 ( 0.829 1.657 -0.743) 1.996 8.922 ( -1.025 -2.051 2.190) 3.171 8.922 ( 1.025 2.051 2.190) 3.171 8.980 ( -0.000 -0.000 7.702) 7.702 9.094 ( -0.000 -0.000 -2.242) 2.242 9.878 ( -2.827 -5.655 3.443) 7.199 9.878 ( 2.827 5.655 3.443) 7.199 10.263 ( -0.876 -1.753 -4.739) 5.129 10.263 ( 0.876 1.753 -4.739) 5.129 10.393 ( 0.000 -0.000 7.459) 7.459 10.809 ( -0.000 -0.000 -6.801) 6.801 11.989 ( -0.454 -0.908 -0.830) 1.311 11.989 ( 0.454 0.908 -0.830) 1.311 12.456 ( -0.000 -0.000 0.764) 0.764 12.747 ( -2.656 -5.311 1.419) 6.105 12.747 ( 2.656 5.311 1.419) 6.105 13.531 ( -0.000 -0.000 -0.827) 0.827 14.454 ( -0.035 -0.070 -0.518) 0.524 14.454 ( 0.035 0.070 -0.518) 0.524 ======================= Grid point 91 (16/73) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.654 ( 0.000 0.000 30.026) 30.026 0.654 ( 0.000 -0.000 30.026) 30.026 1.051 ( 0.000 -0.000 48.209) 48.209 2.227 ( 0.000 -0.000 -14.729) 14.729 2.227 ( 0.000 0.000 -14.729) 14.729 2.905 ( 0.000 0.000 -6.014) 6.014 3.177 ( 0.000 -0.000 4.089) 4.089 3.190 ( 0.000 0.000 2.571) 2.571 3.190 ( 0.000 -0.000 2.571) 2.571 3.303 ( 0.000 -0.000 -0.185) 0.185 3.303 ( 0.000 0.000 -0.185) 0.185 3.654 ( 0.000 0.000 -1.272) 1.272 3.654 ( 0.000 0.000 -1.272) 1.272 3.863 ( 0.000 0.000 1.049) 1.049 3.863 ( 0.000 -0.000 1.049) 1.049 4.020 ( -0.000 0.000 -6.402) 6.402 4.461 ( 0.000 0.000 -7.143) 7.143 4.491 ( 0.000 -0.000 -3.450) 3.450 4.491 ( 0.000 0.000 -3.450) 3.450 4.613 ( 0.000 0.000 -4.887) 4.887 4.724 ( 0.000 0.000 -4.328) 4.328 4.724 ( 0.000 -0.000 -4.328) 4.328 5.017 ( 0.000 0.000 5.292) 5.292 5.017 ( -0.000 -0.000 5.292) 5.292 5.111 ( -0.000 0.000 -5.852) 5.852 5.544 ( 0.000 -0.000 -10.866) 10.866 5.686 ( 0.000 -0.000 -4.528) 4.528 5.686 ( 0.000 0.000 -4.528) 4.528 6.008 ( 0.000 0.000 6.356) 6.356 6.094 ( 0.000 -0.000 10.184) 10.184 6.094 ( -0.000 0.000 10.184) 10.184 6.217 ( 0.000 -0.000 13.490) 13.490 6.217 ( 0.000 0.000 13.490) 13.490 6.366 ( -0.000 -0.000 -2.667) 2.667 6.710 ( 0.000 0.000 8.927) 8.927 6.878 ( -0.000 0.000 9.245) 9.245 6.915 ( 0.000 0.000 -1.647) 1.647 6.915 ( 0.000 0.000 -1.647) 1.647 7.063 ( 0.000 0.000 -2.096) 2.096 7.244 ( 0.000 0.000 -5.820) 5.820 7.244 ( 0.000 -0.000 -5.820) 5.820 7.318 ( 0.000 0.000 10.323) 10.323 7.493 ( 0.000 -0.000 -1.127) 1.127 7.493 ( 0.000 0.000 -1.127) 1.127 7.642 ( 0.000 0.000 -11.707) 11.707 7.642 ( 0.000 -0.000 -11.707) 11.707 7.838 ( -0.000 0.000 -0.766) 0.766 8.097 ( 0.000 -0.000 5.630) 5.630 8.097 ( 0.000 0.000 5.630) 5.630 8.200 ( 0.000 0.000 -4.148) 4.148 8.284 ( -0.000 -0.000 -2.669) 2.669 8.450 ( 0.000 -0.000 -2.251) 2.251 8.450 ( -0.000 0.000 -2.251) 2.251 8.511 ( 0.000 0.000 -3.561) 3.561 8.642 ( 0.000 0.000 -4.577) 4.577 8.642 ( 0.000 -0.000 -4.577) 4.577 8.994 ( -0.000 0.000 2.729) 2.729 8.994 ( -0.000 0.000 2.729) 2.729 9.153 ( 0.000 0.000 -4.335) 4.335 9.153 ( 0.000 -0.000 -4.335) 4.335 9.312 ( 0.000 0.000 0.232) 0.232 9.312 ( 0.000 -0.000 0.232) 0.232 9.478 ( 0.000 -0.000 7.203) 7.203 9.478 ( 0.000 0.000 7.203) 7.203 9.498 ( 0.000 0.000 3.596) 3.596 10.664 ( 0.000 0.000 -1.267) 1.267 11.251 ( 0.000 0.000 -5.261) 5.261 12.227 ( 0.000 -0.000 4.142) 4.142 12.228 ( 0.000 0.000 0.010) 0.010 12.228 ( 0.000 -0.000 0.010) 0.010 12.458 ( 0.000 0.000 0.356) 0.356 12.458 ( 0.000 -0.000 0.356) 0.356 13.815 ( 0.000 0.000 -1.254) 1.254 14.129 ( 0.000 -0.000 0.402) 0.402 14.223 ( 0.000 0.000 0.738) 0.738 ======================= Grid point 92 (17/73) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 14.743 8.277 19.730) 25.983 0.876 ( 21.226 1.598 22.672) 31.099 1.510 ( 29.815 23.032 32.656) 49.858 2.177 ( -0.518 1.320 -15.004) 15.071 2.357 ( 6.774 3.591 -12.321) 14.512 2.810 ( -7.711 0.257 -0.675) 7.745 3.117 ( -2.975 -1.515 1.444) 3.638 3.194 ( 5.388 -4.232 1.964) 7.127 3.297 ( 3.327 -0.038 -2.183) 3.979 3.329 ( 1.822 2.893 -3.626) 4.983 3.439 ( 7.166 6.200 0.063) 9.476 3.567 ( -0.402 -2.595 -4.150) 4.911 3.738 ( 0.927 0.312 0.001) 0.978 3.828 ( -0.782 4.185 -2.459) 4.917 3.896 ( 0.741 -3.326 0.959) 3.540 4.091 ( 4.356 4.662 0.329) 6.389 4.199 ( -12.665 -7.945 -3.298) 15.310 4.461 ( -2.363 0.377 -1.806) 2.998 4.513 ( -9.651 -2.801 -5.139) 11.287 4.586 ( -1.798 0.827 -0.633) 2.078 4.718 ( -1.258 -0.158 -0.420) 1.336 4.824 ( 8.262 -3.464 -4.775) 10.152 4.903 ( -3.485 6.228 -3.070) 7.769 5.124 ( 4.185 -1.457 -5.650) 7.181 5.191 ( 5.441 5.576 0.175) 7.792 5.403 ( -5.867 -10.841 -3.647) 12.855 5.660 ( -4.228 6.661 -6.035) 9.933 5.792 ( 6.571 -1.843 -2.871) 7.404 5.921 ( -2.331 -4.338 7.369) 8.863 6.071 ( -2.047 1.054 6.192) 6.606 6.129 ( 4.038 -0.432 7.415) 8.454 6.272 ( 1.349 3.619 10.732) 11.406 6.314 ( 8.778 2.022 12.199) 15.165 6.383 ( -1.501 4.181 -4.061) 6.019 6.704 ( -0.211 -0.502 9.568) 9.583 6.784 ( -6.728 -5.192 6.039) 10.426 6.882 ( -2.756 -3.188 0.044) 4.214 6.894 ( -3.031 -0.110 -0.978) 3.187 7.036 ( -2.686 -3.051 -8.249) 9.196 7.172 ( -5.322 -0.726 4.378) 6.930 7.311 ( 4.027 0.419 -2.444) 4.729 7.354 ( 1.986 1.932 -0.098) 2.773 7.468 ( 0.890 -0.057 -3.363) 3.479 7.560 ( -2.150 2.829 -3.280) 4.835 7.637 ( 2.614 -3.785 -4.054) 6.132 7.702 ( 5.123 0.021 -13.129) 14.093 7.821 ( -0.587 0.304 -0.053) 0.663 8.036 ( -9.564 2.147 3.482) 10.402 8.093 ( -4.505 -5.798 -1.336) 7.462 8.145 ( 0.775 -1.543 1.794) 2.490 8.263 ( 1.291 0.823 -1.621) 2.230 8.385 ( -5.783 -1.558 -1.496) 6.174 8.465 ( 0.698 -2.104 -3.750) 4.356 8.509 ( 0.650 -0.178 -3.851) 3.910 8.653 ( 3.979 -0.677 -4.464) 6.018 8.685 ( -1.258 2.705 -1.583) 3.377 8.865 ( -10.850 -6.847 -1.365) 12.902 8.951 ( -4.235 -2.386 2.284) 5.371 9.016 ( -2.372 3.561 1.376) 4.495 9.176 ( -4.855 -1.820 0.030) 5.185 9.299 ( 2.424 2.960 -0.298) 3.837 9.355 ( 4.989 -2.571 0.176) 5.615 9.600 ( 6.148 6.070 3.079) 9.172 9.621 ( 9.186 10.682 1.981) 14.227 9.706 ( 16.407 2.513 0.949) 16.626 10.600 ( -6.447 -3.816 0.071) 7.492 10.970 ( -11.556 -7.956 14.666) 20.296 12.166 ( -2.103 -1.185 0.942) 2.591 12.240 ( -0.184 1.779 0.437) 1.841 12.246 ( -0.550 -1.478 2.954) 3.349 12.494 ( 3.157 1.048 -0.492) 3.363 12.523 ( 2.097 3.008 -6.619) 7.567 13.876 ( 1.338 0.266 -3.473) 3.732 14.163 ( 3.621 1.957 0.140) 4.119 14.242 ( 1.975 1.139 0.662) 2.374 ======================= Grid point 93 (18/73) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 21.302 8.516 7.472) 24.128 1.317 ( 25.607 7.009 11.618) 28.979 2.205 ( 12.454 9.203 -5.413) 16.404 2.268 ( 18.952 16.531 10.804) 27.371 2.494 ( 5.392 5.132 -9.469) 12.044 2.718 ( -4.540 2.339 3.560) 6.225 3.071 ( -0.552 -0.382 -0.316) 0.742 3.255 ( 4.562 -2.827 0.802) 5.426 3.290 ( -1.322 -1.820 -3.707) 4.336 3.382 ( 2.891 -0.313 -1.455) 3.252 3.527 ( 3.851 -1.924 -7.673) 8.798 3.642 ( -0.312 4.867 -2.825) 5.636 3.722 ( 1.214 0.653 6.598) 6.741 3.831 ( 0.622 -4.132 1.015) 4.300 3.881 ( -5.308 -1.827 -8.351) 10.062 3.942 ( -4.335 -2.941 -0.214) 5.243 4.170 ( -3.694 4.897 6.307) 8.798 4.360 ( -6.313 0.377 -5.161) 8.163 4.459 ( 3.106 0.788 3.051) 4.425 4.542 ( -11.034 -3.153 3.324) 11.947 4.581 ( -0.490 2.708 1.108) 2.966 4.879 ( -6.292 7.441 -6.297) 11.602 5.019 ( 7.898 -1.925 -8.723) 11.924 5.089 ( -3.691 -7.265 -9.363) 12.412 5.191 ( 2.827 -9.492 -0.018) 9.904 5.402 ( 4.642 4.646 5.611) 8.638 5.663 ( -0.140 5.057 -6.000) 7.848 5.828 ( 1.742 -4.463 -0.763) 4.852 5.915 ( 3.118 1.431 5.063) 6.116 6.094 ( 6.299 -2.845 2.021) 7.201 6.204 ( -0.745 4.156 1.721) 4.559 6.275 ( -2.926 -3.476 3.388) 5.668 6.345 ( -4.787 7.592 1.216) 9.057 6.475 ( 3.665 2.655 4.952) 6.708 6.663 ( 1.127 -4.780 5.099) 7.079 6.699 ( 0.283 -0.920 9.004) 9.055 6.789 ( -3.073 -3.856 3.856) 6.260 6.832 ( -4.551 0.519 -1.450) 4.805 6.927 ( -2.759 -7.879 -7.332) 11.111 7.091 ( -5.976 1.112 0.923) 6.148 7.299 ( -7.576 -2.267 -2.197) 8.207 7.363 ( 2.153 -4.269 -0.358) 4.794 7.456 ( -4.490 2.855 0.355) 5.333 7.541 ( -0.391 -0.030 -3.460) 3.482 7.601 ( 1.306 -6.753 0.407) 6.890 7.783 ( 3.938 -2.671 -3.830) 6.108 7.809 ( -7.657 2.266 0.010) 7.986 7.882 ( -2.295 -0.197 -0.528) 2.364 7.974 ( -3.949 -6.651 0.275) 7.740 8.148 ( -1.812 2.913 -2.887) 4.484 8.184 ( -2.405 -4.279 -2.333) 5.435 8.390 ( -3.656 4.952 1.805) 6.415 8.457 ( 1.783 -2.339 0.251) 2.952 8.515 ( 2.550 -1.821 -1.413) 3.437 8.584 ( -2.725 -3.214 -0.177) 4.217 8.693 ( -2.370 -0.466 -1.978) 3.122 8.759 ( -0.586 2.175 -8.655) 8.943 8.902 ( -0.382 -1.028 0.943) 1.447 8.988 ( -4.713 3.942 -1.163) 6.253 9.088 ( -4.433 -0.591 1.343) 4.670 9.349 ( 2.642 0.246 4.876) 5.551 9.453 ( 5.812 1.989 -1.847) 6.415 9.755 ( 5.584 5.555 0.627) 7.902 9.878 ( 9.750 8.368 -0.958) 12.884 9.986 ( 13.730 2.351 0.207) 13.932 10.430 ( -6.739 -4.528 3.629) 8.892 10.851 ( -0.853 -1.749 10.186) 10.370 12.119 ( -2.064 -1.477 0.394) 2.568 12.180 ( -3.927 -2.327 3.590) 5.807 12.275 ( 1.915 1.350 -0.019) 2.344 12.525 ( 0.235 -0.499 -5.228) 5.257 12.623 ( 5.254 5.617 -2.030) 7.955 13.831 ( -4.062 -2.747 -1.240) 5.058 14.257 ( 4.350 1.880 0.415) 4.757 14.315 ( 4.389 2.599 0.297) 5.109 ======================= Grid point 94 (19/73) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 18.626 8.606 1.918) 20.608 1.803 ( 24.006 7.434 5.111) 25.645 2.323 ( 2.814 3.161 -10.983) 11.770 2.506 ( -1.007 3.953 -1.385) 4.308 2.683 ( 1.442 0.298 1.224) 1.915 2.819 ( 8.163 7.605 3.042) 11.564 3.098 ( 1.900 2.476 -3.760) 4.887 3.261 ( -4.558 1.767 2.927) 5.698 3.296 ( 2.681 -0.481 1.842) 3.288 3.406 ( 1.802 -2.222 2.623) 3.881 3.513 ( -3.581 -0.476 -2.947) 4.662 3.611 ( 0.832 -0.351 -1.701) 1.926 3.704 ( -4.874 -1.560 -1.257) 5.270 3.825 ( 4.760 5.290 8.005) 10.711 3.872 ( 8.041 -4.089 -5.436) 10.532 3.954 ( -1.512 2.555 -8.040) 8.570 4.128 ( -0.167 1.204 7.540) 7.638 4.289 ( -5.583 1.666 -0.862) 5.889 4.356 ( -7.766 0.749 -1.284) 7.907 4.535 ( 2.028 -0.298 3.350) 3.927 4.613 ( -0.113 1.500 -1.707) 2.275 4.759 ( -7.871 4.448 -9.704) 13.263 4.985 ( 0.896 -11.516 -7.825) 13.952 5.123 ( 4.008 3.118 2.224) 5.544 5.170 ( 0.722 -3.398 4.841) 5.958 5.414 ( -2.084 -3.348 2.024) 4.433 5.700 ( -6.037 0.539 6.038) 8.555 5.892 ( 11.476 -0.311 -9.409) 14.844 5.988 ( -4.882 2.157 1.608) 5.574 6.073 ( 1.421 -0.491 -2.528) 2.941 6.198 ( 5.532 0.500 -1.179) 5.679 6.253 ( 0.090 -0.545 5.451) 5.479 6.411 ( 1.191 7.570 -0.285) 7.668 6.456 ( -3.757 -4.077 -3.249) 6.426 6.647 ( -4.476 -3.427 -2.706) 6.253 6.703 ( -2.106 -0.581 2.895) 3.627 6.746 ( 2.185 0.892 3.815) 4.486 6.789 ( 3.476 -2.309 4.278) 5.977 6.852 ( 1.906 -5.651 -2.030) 6.300 6.944 ( -8.195 -4.387 3.554) 9.951 7.147 ( -7.158 2.185 -0.126) 7.485 7.335 ( -4.866 -2.480 -1.552) 5.678 7.418 ( 1.020 -0.823 5.904) 6.047 7.454 ( -4.961 -6.986 1.868) 8.769 7.563 ( -3.216 0.902 -2.236) 4.020 7.697 ( -3.801 0.082 -0.264) 3.811 7.771 ( -7.822 0.063 -3.412) 8.534 7.848 ( 0.235 -8.417 4.360) 9.483 7.914 ( 6.763 -3.254 -1.029) 7.576 8.086 ( -0.112 -2.049 -2.054) 2.903 8.240 ( -0.240 7.323 -1.518) 7.482 8.327 ( -3.711 1.575 -3.632) 5.426 8.476 ( 0.587 -3.660 3.697) 5.236 8.528 ( -1.058 -1.374 0.567) 1.824 8.562 ( 1.497 1.514 -3.734) 4.298 8.674 ( 1.134 0.004 -1.820) 2.145 8.758 ( -1.202 1.512 -4.367) 4.775 8.902 ( -1.168 1.503 0.107) 1.907 8.969 ( -0.855 2.939 -4.110) 5.124 9.011 ( -4.729 0.452 0.014) 4.751 9.391 ( 2.501 -0.929 7.878) 8.317 9.560 ( 3.663 3.504 -2.978) 5.879 9.880 ( 3.653 4.342 0.904) 5.745 10.075 ( 6.789 2.899 -3.525) 8.180 10.172 ( 5.220 2.326 1.861) 6.010 10.335 ( -0.017 -1.717 1.458) 2.253 10.846 ( 1.189 -1.071 7.256) 7.430 12.072 ( -2.148 -1.373 1.334) 2.877 12.093 ( -2.827 -2.901 1.874) 4.462 12.329 ( 2.473 2.348 -0.350) 3.428 12.507 ( -1.440 -1.030 -3.846) 4.235 12.779 ( 6.373 5.677 -1.721) 8.707 13.719 ( -5.340 -3.388 -0.148) 6.326 14.335 ( 3.363 1.300 0.190) 3.610 14.409 ( 3.657 2.008 1.035) 4.298 ======================= Grid point 95 (20/73) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( 13.164 7.498 -2.225) 15.312 2.188 ( 10.855 0.925 -0.726) 10.919 2.320 ( -0.255 1.522 -4.691) 4.938 2.508 ( -0.685 -2.848 0.442) 2.963 2.706 ( 0.185 0.949 -2.064) 2.279 2.848 ( -1.584 -4.723 -0.800) 5.046 3.091 ( -7.229 6.238 6.146) 11.355 3.242 ( -3.467 7.032 3.365) 8.532 3.247 ( -2.705 -1.006 1.295) 3.163 3.388 ( -1.165 2.908 -0.884) 3.255 3.455 ( -2.736 -1.981 -2.907) 4.457 3.632 ( 2.724 -4.132 1.112) 5.072 3.724 ( 3.947 -3.147 -1.894) 5.392 3.856 ( -4.277 -0.027 -4.972) 6.559 3.977 ( 6.246 -0.558 -1.982) 6.576 4.041 ( 1.252 10.223 -3.240) 10.797 4.109 ( -3.168 -0.805 6.298) 7.095 4.303 ( 5.556 1.089 -1.585) 5.879 4.354 ( 4.259 0.354 -4.468) 6.183 4.528 ( 0.756 2.439 -2.161) 3.345 4.589 ( -0.674 1.027 -2.397) 2.693 4.778 ( 2.958 1.718 -5.952) 6.865 4.906 ( -1.989 -2.571 0.330) 3.267 5.081 ( -6.431 -0.969 4.835) 8.104 5.241 ( 2.575 4.874 7.624) 9.408 5.341 ( -1.253 -3.275 4.014) 5.330 5.496 ( -9.501 -8.740 12.506) 17.974 5.889 ( -2.501 1.019 -9.865) 10.228 6.074 ( 5.706 -2.499 -6.809) 9.229 6.202 ( 6.442 -0.164 -4.345) 7.772 6.254 ( -3.469 -6.263 -2.484) 7.578 6.282 ( 1.190 3.546 0.639) 3.795 6.317 ( 1.526 -0.102 -0.662) 1.666 6.446 ( -2.248 -4.268 -2.458) 5.414 6.542 ( 0.033 2.242 -2.139) 3.099 6.647 ( -2.928 0.056 -0.332) 2.948 6.793 ( -1.114 -1.257 -2.323) 2.867 6.818 ( 3.263 -3.381 0.964) 4.797 6.847 ( 1.010 1.805 2.983) 3.630 6.941 ( 6.086 4.569 8.414) 11.344 7.067 ( -5.528 2.196 4.273) 7.324 7.263 ( 0.122 0.212 -0.755) 0.794 7.286 ( -5.789 -4.692 4.834) 8.883 7.450 ( 0.817 -1.132 5.485) 5.660 7.520 ( -2.830 0.974 0.395) 3.019 7.587 ( -4.460 -4.402 -3.812) 7.335 7.687 ( -2.308 0.974 -2.192) 3.329 7.800 ( 1.608 -7.169 4.109) 8.418 7.990 ( 5.165 -3.190 -2.211) 6.461 8.120 ( 2.721 2.437 -0.667) 3.713 8.222 ( -3.963 -0.012 0.024) 3.963 8.328 ( -1.088 1.090 -4.003) 4.289 8.413 ( -1.468 -1.508 -1.301) 2.474 8.522 ( -1.481 3.286 3.038) 4.714 8.601 ( 1.312 1.556 -5.184) 5.569 8.703 ( 0.931 -0.319 -0.540) 1.122 8.772 ( 1.488 1.928 -1.771) 3.011 8.872 ( -2.630 -1.562 1.094) 3.248 8.952 ( -3.887 3.785 -2.649) 6.038 9.006 ( 1.126 2.556 -4.440) 5.245 9.408 ( 1.220 -2.019 9.441) 9.731 9.628 ( 0.414 3.168 -3.917) 5.055 9.951 ( 1.053 2.348 1.835) 3.161 10.117 ( -0.324 -2.389 -0.274) 2.426 10.249 ( 2.361 2.857 -2.998) 4.768 10.373 ( 3.053 -0.583 1.179) 3.325 10.856 ( 1.278 -1.592 6.232) 6.558 12.018 ( -1.731 -1.556 2.626) 3.509 12.054 ( -0.198 -1.207 -0.012) 1.223 12.397 ( 2.614 3.018 -1.027) 4.122 12.460 ( -2.710 -1.468 -2.202) 3.788 12.909 ( 3.221 3.055 -1.994) 4.867 13.618 ( -2.826 -2.026 0.520) 3.516 14.388 ( 1.764 0.593 -0.099) 1.864 14.460 ( 1.113 0.346 1.553) 1.942 ======================= Grid point 96 (21/73) ======================= q-point: (-0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -11.636 -8.618 -0.776) 14.500 2.195 ( 0.624 -0.370 -3.235) 3.315 2.301 ( -7.475 -5.866 -3.038) 9.976 2.490 ( -0.438 1.252 -1.621) 2.095 2.697 ( -1.174 -1.310 -0.380) 1.800 2.807 ( 4.073 -2.836 -1.037) 5.070 3.078 ( -3.143 7.851 9.747) 12.904 3.210 ( -4.410 -1.503 -4.221) 6.287 3.260 ( 3.661 4.261 3.340) 6.536 3.411 ( -0.895 1.516 -2.687) 3.213 3.439 ( 0.997 4.391 1.917) 4.894 3.618 ( -1.903 -0.801 -4.140) 4.626 3.744 ( 0.636 -2.761 -0.764) 2.935 3.830 ( 3.074 0.764 -1.270) 3.412 4.002 ( -3.830 3.857 3.958) 6.724 4.054 ( 1.065 -0.793 -1.599) 2.078 4.139 ( 2.919 -1.038 -6.176) 6.909 4.294 ( -10.120 -1.257 -2.559) 10.514 4.392 ( 3.509 -1.983 -4.344) 5.926 4.566 ( 3.552 -8.432 0.587) 9.169 4.582 ( -2.151 5.594 -2.477) 6.485 4.775 ( -7.593 -0.529 5.495) 9.388 4.989 ( 8.473 6.488 -9.003) 13.962 5.104 ( 5.894 11.797 7.691) 15.266 5.213 ( -4.666 1.108 7.163) 8.620 5.316 ( 1.293 -6.937 4.786) 8.526 5.424 ( 5.392 -0.115 10.092) 11.443 5.810 ( -3.074 -12.303 -11.863) 17.365 6.027 ( -7.383 2.916 -8.440) 11.587 6.086 ( -2.151 -6.222 -1.257) 6.703 6.241 ( -3.738 0.374 -1.892) 4.206 6.298 ( 1.867 -2.316 -2.721) 4.032 6.409 ( 3.129 5.059 0.815) 6.004 6.512 ( 9.665 -4.222 -2.230) 10.780 6.599 ( 1.789 1.560 -0.592) 2.446 6.641 ( 2.790 3.152 -2.338) 4.815 6.765 ( -2.725 -1.570 2.508) 4.022 6.812 ( 3.323 -3.666 -0.517) 4.974 6.869 ( -0.238 3.848 3.436) 5.164 6.989 ( -2.972 2.737 6.082) 7.302 7.128 ( -1.239 7.526 7.439) 10.654 7.199 ( 2.703 -0.225 3.509) 4.435 7.344 ( 7.809 -1.059 0.993) 7.943 7.433 ( 0.209 0.320 1.341) 1.394 7.505 ( 0.632 -0.458 1.448) 1.645 7.542 ( 1.865 0.873 -3.906) 4.416 7.693 ( 1.329 0.721 -3.186) 3.527 7.753 ( 0.854 -6.831 3.984) 7.953 8.016 ( 2.135 -3.728 -1.901) 4.698 8.099 ( -3.116 -3.926 -2.433) 5.572 8.211 ( -1.118 2.115 -0.981) 2.586 8.319 ( 0.219 3.496 0.108) 3.505 8.425 ( 1.178 1.511 -0.891) 2.114 8.536 ( -1.638 5.414 0.722) 5.702 8.636 ( 2.080 -0.376 -2.235) 3.076 8.688 ( -1.543 0.301 -4.292) 4.571 8.781 ( -3.433 -3.297 1.640) 5.034 8.840 ( 1.889 1.566 0.260) 2.467 8.948 ( -1.891 4.675 -4.746) 6.925 9.045 ( 0.710 2.254 -3.218) 3.992 9.395 ( 0.177 -2.708 9.594) 9.971 9.625 ( -3.361 1.281 -3.507) 5.023 9.954 ( -1.921 -0.618 1.863) 2.747 10.085 ( -1.826 -0.046 -1.973) 2.689 10.280 ( 0.468 -1.956 -2.877) 3.510 10.381 ( -0.683 -1.974 2.561) 3.305 10.857 ( 0.854 -1.506 6.278) 6.513 12.001 ( 0.683 -0.266 1.917) 2.052 12.055 ( 1.052 -0.143 0.262) 1.093 12.394 ( -3.360 -1.557 -1.061) 3.852 12.467 ( 2.069 3.340 -2.076) 4.444 12.910 ( -3.764 -1.988 -1.885) 4.655 13.618 ( 3.211 1.433 0.499) 3.551 14.400 ( -0.425 -0.421 -0.208) 0.634 14.450 ( -1.661 -1.430 1.703) 2.776 ======================= Grid point 97 (22/73) ======================= q-point: (-0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -16.992 -13.545 2.665) 21.893 1.838 ( -19.767 -16.605 5.645) 26.426 2.341 ( -1.022 -1.253 -11.121) 11.238 2.415 ( -5.538 6.147 -5.073) 9.705 2.669 ( -1.098 -2.170 2.788) 3.700 2.722 ( -14.791 -5.415 4.343) 16.339 3.146 ( 0.414 -2.073 -3.819) 4.365 3.170 ( 8.250 1.765 2.771) 8.880 3.382 ( 4.062 3.221 -1.023) 5.284 3.428 ( -0.670 0.533 -4.918) 4.992 3.481 ( 1.546 1.281 4.154) 4.613 3.569 ( -3.483 0.209 -8.177) 8.890 3.686 ( -4.793 -2.139 6.629) 8.455 3.857 ( -1.307 -0.368 2.083) 2.486 3.995 ( -2.689 2.526 2.383) 4.392 4.009 ( -2.522 -5.925 3.120) 7.156 4.124 ( -2.206 5.654 -3.119) 6.824 4.235 ( 7.584 1.949 -5.311) 9.461 4.421 ( 1.114 3.365 0.291) 3.556 4.561 ( 0.925 -5.957 -2.123) 6.391 4.621 ( -1.799 7.996 4.324) 9.267 4.701 ( -3.025 3.078 0.282) 4.325 5.055 ( 3.761 -1.293 -4.909) 6.318 5.184 ( -0.723 -1.443 1.523) 2.219 5.258 ( -1.213 -6.805 -10.111) 12.248 5.383 ( 6.954 9.789 7.632) 14.228 5.530 ( 6.117 -1.855 2.478) 6.855 5.632 ( -1.264 -7.882 -5.968) 9.967 5.952 ( -4.506 -0.532 -0.900) 4.626 6.055 ( 1.053 3.491 -0.298) 3.659 6.218 ( -0.451 2.948 0.253) 2.993 6.300 ( 0.263 -2.044 -4.760) 5.187 6.421 ( -4.721 -0.532 -0.653) 4.796 6.531 ( -0.445 0.179 7.348) 7.364 6.617 ( 2.558 -8.961 -2.147) 9.563 6.712 ( -0.570 -0.571 4.265) 4.341 6.759 ( 3.099 2.924 -4.590) 6.263 6.888 ( 6.203 -1.543 5.098) 8.176 6.961 ( 3.797 6.803 2.190) 8.093 6.983 ( 2.822 2.126 4.799) 5.960 7.114 ( -1.854 6.484 2.204) 7.095 7.292 ( 2.790 -0.511 1.422) 3.173 7.418 ( 3.423 1.689 1.121) 3.978 7.536 ( 7.204 4.514 -2.300) 8.807 7.558 ( 4.842 1.247 3.475) 6.089 7.638 ( 5.889 2.153 -5.156) 8.118 7.674 ( -0.378 -7.005 2.259) 7.370 7.761 ( 4.438 0.424 -3.029) 5.390 8.001 ( -0.653 -1.657 -5.599) 5.875 8.035 ( 1.099 -2.217 1.059) 2.692 8.210 ( -1.090 2.432 -1.744) 3.185 8.335 ( -2.918 2.353 1.794) 4.156 8.463 ( 1.827 1.071 0.910) 2.305 8.559 ( -3.366 2.605 1.800) 4.621 8.648 ( 2.000 -1.564 -4.491) 5.159 8.693 ( -0.200 2.818 -1.269) 3.097 8.711 ( 0.673 -1.352 -1.681) 2.260 8.876 ( 0.910 0.909 -1.883) 2.281 8.970 ( -1.506 5.138 -1.150) 5.476 9.071 ( 0.295 1.678 -3.467) 3.863 9.369 ( -0.148 -2.658 7.980) 8.412 9.551 ( -5.287 -1.202 -2.189) 5.847 9.875 ( -5.731 -2.571 0.701) 6.320 10.032 ( -5.563 -0.250 -4.870) 7.398 10.202 ( -4.967 -7.938 1.896) 9.554 10.363 ( 1.973 -0.295 2.578) 3.259 10.859 ( 0.768 -0.876 7.667) 7.755 12.034 ( 2.760 1.069 1.135) 3.170 12.084 ( 2.016 0.811 0.706) 2.285 12.326 ( -3.211 -1.202 -0.428) 3.456 12.524 ( 0.942 3.167 -3.378) 4.725 12.780 ( -6.945 -4.737 -1.391) 8.521 13.721 ( 5.753 2.914 -0.174) 6.452 14.366 ( -2.530 -1.429 -0.027) 2.906 14.383 ( -3.821 -2.823 1.344) 4.937 ======================= Grid point 98 (23/73) ======================= q-point: (-0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( -18.541 -15.029 7.157) 24.917 1.335 ( -19.629 -18.974 12.421) 29.993 2.198 ( -31.892 -12.976 17.456) 38.603 2.232 ( -5.830 -0.736 -12.107) 13.458 2.442 ( -2.806 1.421 -12.871) 13.250 2.676 ( 1.059 3.443 5.058) 6.210 3.131 ( -0.100 -0.734 -0.329) 0.811 3.302 ( 2.175 -0.858 -1.705) 2.894 3.354 ( -4.775 -3.071 -0.339) 5.687 3.395 ( 2.630 -6.478 -5.953) 9.182 3.488 ( -1.899 -2.087 -3.621) 4.591 3.556 ( 2.139 0.786 0.356) 2.306 3.643 ( -1.002 2.269 2.547) 3.555 3.826 ( -2.989 2.558 -3.491) 5.259 3.963 ( 4.390 -1.903 -0.293) 4.794 4.024 ( 0.883 1.495 3.792) 4.170 4.237 ( 5.864 8.157 -4.204) 10.890 4.325 ( -11.157 -0.394 6.839) 13.093 4.379 ( 5.724 3.257 -1.728) 6.809 4.616 ( 6.112 0.417 -1.421) 6.289 4.690 ( -2.056 3.567 1.131) 4.270 4.721 ( 2.726 11.064 -0.215) 11.397 5.040 ( -3.904 -13.723 -6.483) 15.672 5.133 ( 4.140 -3.991 -5.201) 7.754 5.186 ( -4.113 4.045 -8.966) 10.661 5.471 ( 2.009 -12.221 -6.189) 13.846 5.558 ( -0.327 12.354 2.905) 12.696 5.697 ( 8.336 -1.069 3.319) 9.036 5.897 ( -0.279 -2.471 2.973) 3.876 6.122 ( -0.336 3.036 3.933) 4.980 6.233 ( -6.883 6.078 1.119) 9.250 6.260 ( -0.402 -3.628 2.438) 4.390 6.322 ( -0.338 -5.040 -0.665) 5.095 6.509 ( -2.574 -0.830 4.368) 5.138 6.613 ( 4.283 0.493 2.366) 4.917 6.704 ( 0.323 0.454 6.917) 6.939 6.829 ( 2.652 2.093 -2.581) 4.251 6.883 ( -1.841 -2.523 10.223) 10.689 7.035 ( 7.174 -0.155 -1.089) 7.257 7.150 ( 2.573 7.466 -2.597) 8.313 7.209 ( 3.807 3.133 2.572) 5.561 7.309 ( 2.252 -0.710 -5.690) 6.161 7.486 ( 1.760 0.134 2.380) 2.963 7.592 ( -1.792 -4.202 -1.770) 4.899 7.641 ( 2.971 1.564 -1.696) 3.762 7.694 ( 4.886 -0.520 -2.108) 5.346 7.749 ( 5.893 7.971 -5.040) 11.120 7.838 ( 4.592 -3.843 -0.325) 5.997 8.004 ( -0.016 5.797 -5.944) 8.303 8.110 ( 7.023 0.038 2.682) 7.518 8.218 ( 0.501 2.237 -2.866) 3.670 8.324 ( 1.284 1.882 1.229) 2.588 8.445 ( -5.967 -4.730 1.337) 7.730 8.509 ( 2.993 0.617 1.198) 3.282 8.684 ( -2.265 3.727 -2.727) 5.144 8.704 ( 0.796 -2.148 -1.101) 2.542 8.779 ( 5.451 2.856 -4.063) 7.374 8.911 ( 1.979 3.131 -4.234) 5.626 8.988 ( -1.686 4.154 3.587) 5.741 9.098 ( 1.150 2.219 -2.777) 3.736 9.340 ( -0.687 -2.241 4.589) 5.153 9.443 ( -4.775 -3.367 -1.336) 5.994 9.724 ( -8.952 -3.064 0.928) 9.507 9.882 ( -10.728 -3.120 -2.617) 11.474 9.988 ( -8.913 -11.255 1.607) 14.447 10.450 ( 6.638 2.846 3.517) 8.033 10.873 ( 2.031 -0.050 10.989) 11.175 12.102 ( 3.460 1.741 0.372) 3.891 12.136 ( 2.833 1.770 1.702) 3.749 12.270 ( -2.394 -0.616 -0.161) 2.477 12.553 ( -0.832 2.202 -4.351) 4.947 12.623 ( -5.907 -4.634 -1.462) 7.649 13.835 ( 4.486 2.121 -1.264) 5.121 14.273 ( -5.217 -3.394 0.699) 6.263 14.304 ( -3.173 -1.911 0.066) 3.704 ======================= Grid point 99 (24/73) ======================= q-point: (-0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( -15.102 -9.024 19.094) 25.963 0.884 ( -12.281 -17.831 23.249) 31.769 1.499 ( -33.799 -13.516 32.584) 48.854 2.176 ( -0.840 1.121 -15.064) 15.129 2.353 ( -5.853 -3.670 -12.816) 14.559 2.791 ( 5.490 7.314 0.107) 9.146 3.134 ( 0.547 0.644 1.512) 1.732 3.232 ( -0.023 -9.458 1.481) 9.573 3.273 ( -2.961 0.201 -3.140) 4.321 3.352 ( -4.247 -3.932 -2.342) 6.244 3.416 ( -7.387 0.057 -0.371) 7.397 3.581 ( 3.538 -2.135 -2.549) 4.855 3.679 ( 2.322 2.567 -0.190) 3.467 3.815 ( -1.816 3.024 -5.550) 6.576 3.974 ( -2.113 -6.136 3.804) 7.522 4.056 ( -3.249 1.444 -0.764) 3.636 4.232 ( 7.045 3.677 -1.062) 8.018 4.419 ( 6.118 5.988 -5.554) 10.205 4.537 ( 6.442 6.382 -1.148) 9.140 4.640 ( -5.349 1.834 1.011) 5.744 4.681 ( 0.024 -1.417 -6.088) 6.251 4.803 ( -0.113 -8.761 -8.468) 12.185 4.933 ( -0.121 8.252 4.284) 9.298 5.108 ( -1.015 -6.710 -0.479) 6.803 5.153 ( -3.976 1.027 -6.195) 7.433 5.455 ( 7.579 -4.848 -7.574) 11.761 5.627 ( -2.263 9.172 -2.991) 9.909 5.795 ( 0.544 -4.844 -1.621) 5.137 5.903 ( 5.376 0.320 6.168) 8.188 6.081 ( -2.011 0.997 7.149) 7.493 6.166 ( -0.908 -4.202 6.284) 7.613 6.219 ( -4.550 1.926 12.241) 13.201 6.284 ( -1.402 -2.875 5.481) 6.346 6.429 ( -6.310 -0.244 1.006) 6.395 6.699 ( 1.566 0.394 8.931) 9.076 6.779 ( 7.586 3.768 2.916) 8.958 6.869 ( 3.127 0.458 2.544) 4.057 6.898 ( 1.584 1.920 -0.221) 2.499 7.104 ( 0.208 -2.288 -5.042) 5.541 7.212 ( -2.243 6.726 0.721) 7.127 7.258 ( 4.953 -4.087 3.254) 7.199 7.325 ( -1.672 0.037 -6.678) 6.885 7.488 ( -0.079 0.167 2.475) 2.482 7.539 ( -2.244 -0.499 -4.453) 5.011 7.659 ( -0.718 -3.624 -11.468) 12.049 7.691 ( -0.796 -2.474 -7.605) 8.036 7.828 ( -0.257 -0.236 -1.301) 1.347 7.994 ( 9.451 9.549 2.260) 13.624 8.099 ( 3.411 3.235 0.333) 4.713 8.135 ( 0.177 -1.688 0.764) 1.862 8.285 ( -2.735 -1.398 -1.512) 3.424 8.380 ( 8.433 2.446 1.027) 8.840 8.419 ( 3.145 2.969 -3.099) 5.321 8.571 ( 3.045 1.047 -2.195) 3.897 8.597 ( -6.037 -5.053 -6.051) 9.930 8.697 ( -1.658 0.835 -1.847) 2.618 8.907 ( 6.309 2.038 -0.581) 6.656 8.992 ( 1.351 1.730 2.087) 3.029 9.011 ( 2.136 6.600 -1.416) 7.080 9.162 ( 3.247 2.964 -1.245) 4.569 9.289 ( -2.620 -2.312 0.726) 3.569 9.355 ( -0.898 -4.085 -0.522) 4.215 9.550 ( -8.383 -1.265 4.882) 9.783 9.642 ( -12.481 -4.518 2.441) 13.496 9.718 ( -10.581 -11.409 0.156) 15.561 10.603 ( 6.054 3.385 -0.020) 6.936 10.985 ( 11.817 5.481 14.670) 19.619 12.167 ( 2.528 1.552 1.161) 3.185 12.209 ( 3.071 2.198 2.555) 4.560 12.237 ( -1.169 -0.167 -0.058) 1.182 12.501 ( -3.600 -2.251 0.302) 4.257 12.537 ( -3.456 -1.013 -6.594) 7.513 13.879 ( -1.065 -1.123 -3.539) 3.862 14.164 ( -3.691 -2.241 0.143) 4.321 14.243 ( -1.985 -1.161 0.626) 2.383 ======================= Grid point 101 (25/73) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.022 ( 10.448 19.167 9.797) 23.928 1.112 ( 11.117 20.482 12.547) 26.468 2.084 ( 19.467 31.435 18.364) 41.283 2.234 ( 3.739 5.694 -10.146) 12.221 2.451 ( 4.134 5.041 -5.990) 8.854 2.779 ( 1.356 -3.371 0.423) 3.657 3.096 ( -2.757 -0.471 0.651) 2.872 3.208 ( -0.904 6.447 -1.166) 6.613 3.309 ( -4.268 -3.951 -5.337) 7.893 3.351 ( 2.888 3.000 -1.604) 4.463 3.472 ( 1.451 0.879 -8.984) 9.143 3.603 ( 4.807 -0.796 5.953) 7.693 3.684 ( 1.721 0.395 0.820) 1.947 3.868 ( -2.860 -2.635 -1.390) 4.130 3.895 ( -1.585 0.593 -3.965) 4.310 4.019 ( -5.305 -4.262 -1.211) 6.911 4.263 ( 0.902 9.773 8.398) 12.917 4.364 ( 0.197 -7.261 -2.364) 7.639 4.470 ( -1.202 -5.523 0.312) 5.661 4.617 ( -1.225 0.990 0.791) 1.763 4.661 ( -6.784 -0.817 -4.095) 7.966 4.864 ( 8.248 3.329 -3.164) 9.440 4.956 ( 0.181 -5.633 -3.674) 6.728 5.080 ( 1.252 0.600 -4.713) 4.913 5.222 ( -15.150 -1.468 -6.312) 16.478 5.311 ( 9.661 2.363 -3.111) 10.421 5.685 ( -3.049 -5.599 -1.566) 6.565 5.755 ( 7.088 -1.276 -0.062) 7.203 5.876 ( 1.257 0.196 3.782) 3.990 6.061 ( -4.090 3.620 1.626) 5.698 6.224 ( 3.110 5.753 2.860) 7.138 6.278 ( 0.144 -0.194 7.375) 7.379 6.379 ( 9.329 0.830 7.471) 11.981 6.473 ( -3.913 1.478 -1.826) 4.564 6.637 ( -1.991 -5.278 3.451) 6.613 6.694 ( -2.668 -2.386 9.249) 9.917 6.804 ( -3.208 -1.554 3.820) 5.224 6.876 ( -1.314 -1.922 -0.532) 2.388 6.986 ( -7.441 -3.278 -3.545) 8.870 7.172 ( -2.951 0.292 2.281) 3.741 7.298 ( 1.983 -3.069 -4.939) 6.143 7.334 ( 0.920 -3.151 -3.579) 4.857 7.482 ( 0.146 -0.569 3.687) 3.733 7.533 ( -1.307 -3.388 -1.280) 3.851 7.613 ( -5.596 0.103 -3.914) 6.830 7.688 ( 1.032 -1.908 -8.412) 8.687 7.813 ( 0.957 -2.456 0.466) 2.677 7.889 ( -1.185 -10.320 -1.323) 10.471 8.073 ( -5.739 -0.549 2.104) 6.137 8.136 ( 2.830 -4.589 -5.159) 7.462 8.209 ( -3.191 -1.281 -1.635) 3.808 8.361 ( 2.206 4.396 3.729) 6.172 8.424 ( 4.178 -4.394 -2.595) 6.595 8.522 ( -0.136 -1.211 -0.779) 1.446 8.625 ( -6.058 1.322 -0.735) 6.244 8.728 ( -2.587 -0.344 1.148) 2.851 8.782 ( -0.604 -2.217 -6.280) 6.687 8.918 ( -2.983 -1.383 -2.483) 4.120 9.061 ( 1.084 1.066 0.815) 1.725 9.122 ( -1.289 -2.827 1.180) 3.323 9.303 ( -0.190 -1.145 2.335) 2.607 9.409 ( 4.077 6.720 -1.225) 7.955 9.783 ( 11.179 6.850 4.259) 13.786 9.806 ( 1.910 12.650 2.552) 13.045 9.845 ( 5.720 10.608 -5.767) 13.360 10.475 ( -5.142 -7.716 3.744) 9.999 10.862 ( -2.545 -2.456 11.603) 12.130 12.126 ( -1.179 -3.024 0.246) 3.255 12.169 ( -0.632 -4.738 3.110) 5.702 12.282 ( 1.862 2.404 -0.165) 3.045 12.542 ( -1.108 4.051 -3.546) 5.497 12.593 ( 3.702 2.828 -3.082) 5.585 13.851 ( -2.114 -3.343 -1.753) 4.326 14.234 ( 2.299 5.028 0.322) 5.538 14.287 ( 2.222 3.322 0.250) 4.004 ======================= Grid point 102 (26/73) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( 14.827 18.205 0.661) 23.488 1.537 ( 18.650 15.206 6.571) 24.944 2.309 ( 3.193 4.918 -11.913) 13.278 2.532 ( 2.148 3.799 1.686) 4.679 2.653 ( 8.035 7.634 6.051) 12.628 2.797 ( 4.356 8.600 4.233) 10.529 3.078 ( 1.596 -0.108 -3.453) 3.806 3.234 ( 1.958 1.302 -0.770) 2.474 3.294 ( 2.100 4.001 -2.348) 5.092 3.394 ( -0.595 0.794 -0.323) 1.043 3.495 ( 1.168 -2.728 -3.733) 4.768 3.645 ( 3.307 -4.170 -0.748) 5.374 3.726 ( -4.852 -0.112 -3.877) 6.212 3.763 ( 2.969 2.705 3.426) 5.279 3.881 ( -4.637 2.008 0.731) 5.105 3.951 ( 1.045 1.706 1.805) 2.694 4.196 ( -7.350 -2.201 5.095) 9.210 4.335 ( -3.127 -4.153 -4.075) 6.605 4.461 ( 4.061 -3.513 3.563) 6.444 4.555 ( -7.706 3.581 -0.925) 8.547 4.640 ( -0.065 3.370 2.117) 3.981 4.864 ( 0.119 -9.012 -5.311) 10.461 4.965 ( -9.441 1.054 -3.243) 10.038 5.026 ( 5.688 0.741 -3.426) 6.681 5.144 ( 1.191 4.586 -1.513) 4.974 5.393 ( -0.293 -5.879 0.734) 5.932 5.678 ( 9.397 -5.520 -12.208) 16.365 5.823 ( -0.967 5.709 4.837) 7.545 5.939 ( 6.024 0.268 4.062) 7.270 6.078 ( 1.096 2.781 -0.472) 3.027 6.215 ( -8.452 -3.325 -3.868) 9.872 6.283 ( -2.266 1.346 2.541) 3.661 6.386 ( 5.211 -4.201 2.275) 7.070 6.522 ( -1.722 2.108 8.365) 8.797 6.587 ( 2.483 -1.817 -1.979) 3.658 6.650 ( 0.981 -1.426 5.448) 5.716 6.749 ( -1.415 -0.886 4.528) 4.826 6.798 ( -2.651 -4.518 -3.973) 6.575 6.885 ( -6.047 4.727 -0.223) 7.678 7.068 ( -10.970 -5.153 0.913) 12.154 7.257 ( 3.134 -4.180 0.235) 5.229 7.288 ( -4.043 -0.689 0.809) 4.180 7.421 ( -2.411 -7.765 1.933) 8.357 7.473 ( -4.673 -1.348 -0.205) 4.867 7.553 ( -0.307 -1.695 -6.443) 6.669 7.682 ( 4.818 -8.428 1.434) 9.813 7.779 ( 1.132 -5.201 3.345) 6.286 7.841 ( -1.036 -0.776 -4.784) 4.956 7.911 ( -8.252 -2.699 -1.973) 8.904 8.090 ( -1.831 0.223 -1.189) 2.194 8.282 ( 2.582 5.797 -5.861) 8.638 8.417 ( 1.002 -3.829 2.582) 4.726 8.451 ( -5.200 -0.369 2.609) 5.829 8.475 ( 1.794 -0.646 2.229) 2.933 8.557 ( 0.794 4.447 -2.189) 5.020 8.669 ( -1.008 -1.510 -2.105) 2.780 8.799 ( -1.338 0.220 -6.232) 6.378 8.898 ( 1.635 -0.108 0.295) 1.665 9.032 ( -3.788 0.791 -2.802) 4.778 9.087 ( -2.633 0.309 1.667) 3.131 9.307 ( 2.999 -3.001 6.177) 7.493 9.546 ( 4.344 6.491 -1.433) 7.941 9.913 ( 0.741 9.803 1.806) 9.995 10.021 ( 5.218 5.477 -8.143) 11.115 10.052 ( 11.138 4.829 4.049) 12.797 10.345 ( -3.192 -3.669 3.036) 5.733 10.832 ( -0.315 -0.469 7.845) 7.866 12.077 ( -1.005 -3.208 -0.130) 3.364 12.101 ( -2.292 -3.883 3.140) 5.495 12.338 ( 1.347 3.923 -0.160) 4.151 12.541 ( -2.347 2.396 -4.443) 5.567 12.713 ( 6.567 3.370 -1.092) 7.462 13.758 ( -4.028 -4.919 -0.533) 6.380 14.312 ( 2.158 3.751 0.275) 4.336 14.372 ( 3.581 3.073 0.687) 4.768 ======================= Grid point 103 (27/73) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 12.512 15.377 -2.623) 19.997 1.970 ( 18.066 9.690 2.242) 20.623 2.378 ( -0.691 2.818 -9.211) 9.657 2.516 ( -4.150 -2.789 2.398) 5.546 2.690 ( 1.595 0.444 1.429) 2.187 2.853 ( -2.820 -3.611 -0.068) 4.582 3.198 ( 3.151 6.731 -3.803) 8.348 3.299 ( -2.030 1.125 3.817) 4.467 3.312 ( -0.973 0.881 -0.026) 1.312 3.415 ( 2.349 3.837 7.547) 8.786 3.491 ( -0.332 1.056 -7.189) 7.273 3.604 ( -2.727 0.079 2.346) 3.598 3.684 ( -5.308 -1.817 -0.230) 5.615 3.775 ( 8.798 -4.435 -9.287) 13.540 3.952 ( -3.259 2.659 3.568) 5.516 3.999 ( 5.464 2.851 -1.568) 6.359 4.187 ( 6.840 5.872 6.990) 11.407 4.243 ( -2.155 -5.482 -2.140) 6.267 4.335 ( -5.466 -9.295 -1.628) 10.905 4.542 ( -2.125 5.902 1.411) 6.430 4.656 ( -1.803 3.143 -3.256) 4.871 4.767 ( -0.459 -4.043 -0.268) 4.078 4.942 ( -2.175 7.604 -7.934) 11.203 5.130 ( 4.426 -0.110 11.675) 12.487 5.199 ( 0.727 4.288 -1.010) 4.464 5.295 ( -0.738 -6.693 1.943) 7.008 5.679 ( -10.645 -2.204 2.645) 11.188 5.897 ( 8.296 -1.458 -5.490) 10.054 5.954 ( -6.161 -4.995 -7.574) 10.967 6.054 ( 6.931 -2.573 1.769) 7.602 6.207 ( 4.583 -1.070 -4.699) 6.650 6.265 ( -0.489 1.302 1.135) 1.795 6.369 ( -4.520 -1.908 0.574) 4.940 6.473 ( 0.705 -1.818 0.126) 1.954 6.591 ( -3.887 -1.187 -3.580) 5.416 6.664 ( -1.652 -3.071 4.677) 5.834 6.724 ( 2.967 -1.805 0.064) 3.473 6.814 ( -3.246 -1.131 1.874) 3.915 6.835 ( 2.739 3.277 2.447) 4.923 6.911 ( 0.751 4.626 3.002) 5.566 7.188 ( -6.772 0.430 2.586) 7.262 7.269 ( -0.808 -4.612 3.565) 5.885 7.322 ( -2.745 -1.669 -1.556) 3.569 7.400 ( 0.463 -1.621 2.829) 3.293 7.519 ( -0.105 -5.933 -7.102) 9.254 7.675 ( -1.102 -4.349 5.755) 7.297 7.684 ( -2.765 -6.344 3.421) 7.720 7.767 ( -4.210 -2.021 -5.567) 7.267 7.888 ( 3.119 1.509 -3.542) 4.954 8.120 ( 1.964 5.443 -1.167) 5.903 8.288 ( -5.144 -3.755 -0.398) 6.381 8.343 ( -0.322 1.711 -0.817) 1.923 8.410 ( -0.737 -3.655 1.259) 3.936 8.556 ( 2.186 4.492 2.487) 5.580 8.596 ( 0.134 1.377 -5.995) 6.153 8.677 ( 2.126 1.144 -1.086) 2.647 8.780 ( -0.592 0.836 -2.553) 2.751 8.905 ( -1.438 -0.886 1.896) 2.539 8.998 ( -0.658 0.159 -4.802) 4.849 9.047 ( -2.535 1.897 0.397) 3.191 9.327 ( 3.251 -4.407 8.202) 9.862 9.662 ( 1.888 6.371 -1.953) 6.926 9.997 ( -0.793 7.137 1.851) 7.416 10.090 ( 0.938 -1.140 -3.448) 3.750 10.228 ( 5.359 2.835 2.278) 6.477 10.321 ( 1.871 0.647 -2.274) 3.015 10.828 ( 0.501 -0.967 6.528) 6.618 12.027 ( -1.466 -2.995 1.918) 3.847 12.044 ( -0.824 -1.663 0.566) 1.940 12.401 ( 1.645 3.833 -0.546) 4.206 12.515 ( -3.552 2.674 -2.789) 5.249 12.849 ( 6.294 1.423 -1.420) 6.608 13.643 ( -3.765 -4.418 0.227) 5.809 14.375 ( 1.583 2.660 -0.042) 3.096 14.442 ( 2.052 1.390 1.258) 2.780 ======================= Grid point 104 (28/73) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.073 ( -0.514 4.898 -3.059) 5.797 2.187 ( 0.790 2.731 -3.858) 4.792 2.366 ( -5.395 -4.613 -5.507) 8.984 2.434 ( 5.366 3.508 2.602) 6.919 2.722 ( -3.195 -2.706 0.112) 4.189 2.745 ( 1.001 -2.222 0.976) 2.626 3.222 ( -3.422 5.685 6.548) 9.322 3.230 ( -1.930 -1.229 1.043) 2.515 3.367 ( -10.244 4.274 3.257) 11.568 3.432 ( 3.126 1.670 1.119) 3.717 3.479 ( -1.877 4.992 -4.596) 7.040 3.584 ( 2.909 -0.233 0.815) 3.030 3.677 ( 2.946 -0.013 -1.818) 3.462 3.821 ( 1.435 -3.431 -10.648) 11.279 3.977 ( 4.401 1.051 2.610) 5.224 4.059 ( -1.352 -4.412 4.215) 6.250 4.123 ( -1.576 -1.601 -3.204) 3.913 4.243 ( 5.541 -9.167 -5.379) 11.986 4.364 ( 6.329 0.279 -3.679) 7.326 4.499 ( -5.442 -0.811 -0.449) 5.520 4.673 ( -1.253 6.571 -4.368) 7.989 4.883 ( -7.900 -0.704 3.151) 8.534 4.939 ( 10.257 11.823 8.642) 17.880 5.172 ( -0.476 5.074 -0.228) 5.102 5.187 ( 0.609 -3.823 4.033) 5.591 5.360 ( 5.733 6.075 6.060) 10.319 5.406 ( -15.059 -1.324 9.520) 17.865 5.782 ( -7.311 -11.276 -12.807) 18.564 6.006 ( 5.801 -3.577 -6.248) 9.246 6.120 ( 8.271 -7.993 -5.312) 12.669 6.170 ( -2.836 -1.205 -0.485) 3.119 6.308 ( -1.750 0.271 -0.684) 1.899 6.361 ( -0.781 -1.059 -7.195) 7.315 6.422 ( 2.440 4.907 4.815) 7.295 6.569 ( 2.757 -0.111 -2.150) 3.498 6.651 ( 2.545 -0.968 1.587) 3.152 6.727 ( 0.908 -3.014 2.901) 4.280 6.779 ( -0.632 -0.917 1.033) 1.519 6.909 ( -0.712 2.231 4.119) 4.738 7.031 ( 4.450 3.645 1.538) 5.954 7.124 ( -0.639 1.121 4.277) 4.467 7.219 ( -1.439 0.737 3.742) 4.076 7.291 ( -1.105 3.512 -1.751) 4.077 7.409 ( 1.809 -3.005 2.754) 4.459 7.472 ( 1.417 -3.261 -5.415) 6.478 7.544 ( -4.361 -2.605 4.072) 6.510 7.651 ( 2.572 -7.771 3.294) 8.823 7.730 ( -1.364 3.192 -5.969) 6.905 7.945 ( 3.088 -0.713 -2.699) 4.163 8.135 ( -4.825 -2.192 -0.665) 5.341 8.255 ( -0.851 3.857 0.691) 4.010 8.323 ( 2.038 0.599 0.199) 2.133 8.397 ( 1.656 -1.344 -0.111) 2.136 8.605 ( 1.162 -0.738 -1.891) 2.339 8.610 ( -1.115 4.927 -2.894) 5.822 8.709 ( -0.287 0.350 -3.596) 3.625 8.787 ( -0.143 -1.608 1.062) 1.932 8.862 ( -2.492 2.018 2.124) 3.847 8.994 ( 0.170 0.593 -5.415) 5.450 9.051 ( 0.387 1.312 0.295) 1.399 9.327 ( 2.329 -5.047 8.514) 10.168 9.712 ( -2.781 4.845 -1.993) 5.931 10.016 ( -2.720 3.513 -0.049) 4.443 10.083 ( 0.377 -0.699 2.001) 2.153 10.279 ( -0.566 0.145 -2.337) 2.408 10.362 ( 1.199 -0.403 -1.614) 2.051 10.829 ( 0.951 -1.275 6.153) 6.356 11.992 ( -0.315 -0.875 1.777) 2.005 12.032 ( 0.861 -1.021 0.378) 1.388 12.436 ( -1.226 -0.052 -1.602) 2.018 12.502 ( -1.669 6.484 -1.107) 6.786 12.910 ( 0.988 -2.914 -1.810) 3.570 13.583 ( 0.824 -1.445 0.620) 1.776 14.409 ( 0.018 1.461 -0.166) 1.470 14.460 ( -0.505 -0.359 1.479) 1.603 ======================= Grid point 106 (29/73) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -19.081 -5.111 0.194) 19.754 2.022 ( -18.471 -11.800 -0.102) 21.918 2.338 ( 2.118 3.969 -9.935) 10.906 2.549 ( -3.054 3.826 0.952) 4.987 2.645 ( 2.298 -2.307 0.891) 3.376 2.818 ( 2.865 2.827 -0.048) 4.026 3.128 ( -6.087 -2.909 -0.723) 6.785 3.204 ( -5.704 4.016 6.594) 9.599 3.340 ( 3.297 3.470 1.713) 5.084 3.454 ( 0.018 -2.006 4.418) 4.852 3.479 ( -1.811 3.796 -6.764) 7.965 3.604 ( -1.941 -2.118 -7.743) 8.259 3.733 ( 0.381 0.645 0.397) 0.848 3.850 ( 2.549 1.703 -1.716) 3.514 3.984 ( 0.654 -3.796 5.215) 6.484 4.013 ( -2.677 -2.127 2.615) 4.305 4.133 ( 6.323 1.187 -3.450) 7.300 4.298 ( 0.123 -6.293 2.732) 6.862 4.355 ( -2.237 -0.854 -2.262) 3.294 4.445 ( 2.970 2.546 -5.971) 7.138 4.714 ( -2.169 1.880 3.826) 4.783 4.775 ( -0.074 5.032 1.199) 5.173 5.074 ( -3.366 -0.731 -0.163) 3.448 5.137 ( -2.887 -6.225 6.542) 9.481 5.248 ( 4.961 -2.409 2.656) 6.122 5.312 ( 0.579 10.067 -6.414) 11.950 5.518 ( -0.931 -0.570 -8.494) 8.563 5.590 ( 2.341 2.951 5.454) 6.628 5.997 ( -2.963 -2.452 -0.511) 3.879 6.111 ( -1.177 3.663 -3.266) 5.046 6.228 ( 7.920 -5.230 -6.787) 11.668 6.243 ( -2.099 0.005 3.793) 4.335 6.363 ( 3.856 -7.081 -3.910) 8.961 6.517 ( -1.525 3.754 -3.430) 5.308 6.617 ( 0.694 -0.414 4.808) 4.875 6.710 ( 0.916 3.791 0.555) 3.940 6.726 ( 4.153 -3.200 3.316) 6.204 6.748 ( 1.275 -2.513 -0.910) 2.961 6.913 ( 3.358 1.320 4.801) 6.005 7.084 ( -4.635 4.728 5.190) 8.413 7.139 ( 6.457 -5.635 0.716) 8.600 7.228 ( -0.872 4.909 2.028) 5.382 7.355 ( 4.668 0.830 1.064) 4.859 7.444 ( 4.327 0.817 0.947) 4.504 7.490 ( 3.928 -1.937 0.745) 4.443 7.528 ( 4.130 -3.759 -3.384) 6.530 7.642 ( 2.140 0.027 0.022) 2.140 7.756 ( -0.121 3.225 -4.080) 5.202 7.988 ( 2.357 2.241 -0.889) 3.372 8.034 ( -3.300 -3.234 -1.928) 5.006 8.236 ( -0.867 0.867 -0.747) 1.436 8.410 ( 0.323 1.695 1.537) 2.311 8.419 ( 1.887 1.637 0.676) 2.588 8.612 ( 0.841 -1.169 -3.664) 3.937 8.625 ( -0.914 0.814 -0.983) 1.570 8.696 ( -1.365 0.838 -1.768) 2.386 8.723 ( -2.381 -1.691 -0.070) 2.921 8.871 ( 0.199 1.459 0.425) 1.532 9.026 ( 1.392 2.567 -4.837) 5.650 9.067 ( 0.427 0.432 0.758) 0.972 9.313 ( 1.625 -4.570 7.196) 8.678 9.660 ( -6.813 1.613 -0.866) 7.055 9.984 ( -5.524 3.766 0.295) 6.692 10.086 ( -0.627 0.178 -1.319) 1.471 10.217 ( -4.440 -4.503 -0.238) 6.328 10.344 ( -1.129 -1.531 -0.378) 1.939 10.835 ( 1.051 -0.936 6.560) 6.709 12.003 ( 1.797 0.437 1.157) 2.181 12.052 ( 2.114 -0.164 0.898) 2.302 12.388 ( -3.839 0.515 -1.075) 4.019 12.554 ( -0.000 5.321 -2.075) 5.711 12.827 ( -4.841 -5.892 -1.476) 7.767 13.643 ( 5.737 1.032 0.220) 5.833 14.400 ( -2.047 0.231 -0.218) 2.072 14.421 ( -3.088 -1.400 1.504) 3.709 ======================= Grid point 107 (30/73) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( -22.865 -4.906 2.125) 23.482 1.559 ( -23.286 -10.311 5.180) 25.989 2.316 ( -5.212 -0.957 -11.296) 12.477 2.517 ( -3.765 2.726 -2.606) 5.329 2.616 ( -16.135 -1.071 9.321) 18.665 2.740 ( -7.527 5.532 2.063) 9.566 3.096 ( 2.250 -2.939 -0.707) 3.768 3.192 ( 4.209 1.695 0.476) 4.562 3.384 ( -7.179 -5.816 -7.380) 11.825 3.408 ( -0.579 -0.033 -0.243) 0.629 3.472 ( 2.286 -0.501 -2.265) 3.257 3.571 ( 0.156 1.238 -4.174) 4.356 3.699 ( -4.522 3.005 6.100) 8.167 3.856 ( -1.499 -3.368 0.206) 3.692 3.892 ( -0.402 -1.948 1.034) 2.241 4.003 ( 1.732 -1.977 3.235) 4.168 4.241 ( 3.002 2.724 -0.917) 4.157 4.323 ( 6.643 7.240 -1.498) 9.939 4.393 ( 1.947 -5.691 3.870) 7.152 4.555 ( 4.048 5.374 0.112) 6.729 4.707 ( 0.883 -2.514 -3.471) 4.376 4.782 ( -3.302 6.126 3.999) 8.027 5.003 ( -2.512 -6.074 -3.671) 7.529 5.065 ( 1.226 -0.718 -1.955) 2.417 5.263 ( 1.703 -4.903 -1.950) 5.544 5.344 ( -3.090 -2.246 -13.041) 13.589 5.523 ( 8.006 4.039 -1.906) 9.167 5.736 ( -1.937 10.110 3.943) 11.023 5.912 ( -3.968 -1.192 2.966) 5.095 6.180 ( -3.214 -6.372 -1.422) 7.277 6.203 ( 3.421 8.776 2.990) 9.882 6.273 ( 2.384 -0.980 -0.857) 2.716 6.365 ( 1.454 -4.836 0.094) 5.051 6.488 ( -1.677 1.328 0.249) 2.154 6.585 ( -1.017 0.655 4.054) 4.231 6.692 ( -0.769 -2.548 5.590) 6.191 6.787 ( 2.976 -0.643 -1.920) 3.599 6.808 ( 7.879 -3.942 3.812) 9.600 6.984 ( -1.942 -1.747 2.859) 3.873 7.113 ( 5.191 8.048 1.272) 9.661 7.196 ( 8.019 -6.738 -0.785) 10.504 7.277 ( -0.796 7.193 -1.344) 7.361 7.425 ( 4.696 -1.223 2.463) 5.442 7.528 ( 1.968 -4.713 -0.393) 5.122 7.560 ( 7.096 0.022 -1.827) 7.327 7.587 ( 7.548 0.230 -0.576) 7.573 7.724 ( 3.473 3.294 -5.464) 7.264 7.789 ( 1.930 3.624 0.022) 4.106 7.988 ( 2.711 -2.314 -2.318) 4.251 8.067 ( 1.228 5.016 -1.391) 5.348 8.253 ( -0.306 2.346 -3.254) 4.023 8.375 ( -4.036 1.623 1.452) 4.586 8.435 ( 0.213 -1.930 2.871) 3.466 8.538 ( -4.425 -1.989 1.709) 5.143 8.663 ( 0.782 -4.669 -0.484) 4.759 8.669 ( 5.157 -1.486 -3.861) 6.611 8.749 ( -0.005 5.335 -2.943) 6.093 8.891 ( 1.399 0.172 -2.485) 2.857 9.066 ( -1.316 3.946 3.296) 5.307 9.078 ( 2.074 -0.725 -3.775) 4.368 9.299 ( 1.313 -3.071 4.392) 5.517 9.541 ( -7.950 -0.096 -0.305) 7.956 9.902 ( -9.384 5.018 1.692) 10.775 10.017 ( -7.497 -1.534 -7.594) 10.781 10.050 ( -9.044 -6.767 3.512) 11.829 10.357 ( 4.731 -0.400 3.252) 5.755 10.843 ( 0.918 -0.880 8.087) 8.186 12.057 ( 3.588 1.201 0.501) 3.816 12.096 ( 3.125 0.478 1.876) 3.676 12.331 ( -3.859 1.121 -0.679) 4.076 12.587 ( -0.595 1.895 -4.301) 4.737 12.680 ( -6.305 -3.735 -0.452) 7.342 13.758 ( 6.377 0.954 -0.529) 6.470 14.334 ( -4.685 -2.095 0.773) 5.190 14.354 ( -4.038 0.176 0.247) 4.049 ======================= Grid point 112 (31/73) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 11.542 18.841 -3.405) 22.356 1.865 ( 8.026 18.911 2.784) 20.732 2.382 ( 2.130 1.702 -9.798) 10.170 2.558 ( -1.601 0.632 3.391) 3.803 2.668 ( 0.961 -2.619 1.156) 3.020 2.860 ( -2.166 -4.649 1.041) 5.234 3.128 ( 8.117 5.928 -3.402) 10.611 3.280 ( 5.191 2.848 2.721) 6.516 3.372 ( -3.315 -3.760 2.123) 5.444 3.415 ( 1.601 4.375 7.841) 9.121 3.501 ( 1.669 7.866 -9.760) 12.646 3.580 ( 2.327 -2.337 -7.776) 8.446 3.716 ( -2.526 -0.476 -5.831) 6.372 3.822 ( -7.361 1.517 4.882) 8.962 3.944 ( 1.951 -0.270 1.104) 2.258 4.033 ( 4.441 6.164 6.419) 9.946 4.124 ( -6.288 -4.701 4.814) 9.209 4.221 ( -1.763 -9.197 -7.038) 11.714 4.315 ( -4.604 -5.324 0.485) 7.055 4.569 ( 7.241 1.135 2.339) 7.694 4.697 ( -0.615 2.136 2.421) 3.287 4.819 ( -7.046 0.516 0.851) 7.116 5.003 ( 2.223 -2.353 4.290) 5.374 5.086 ( 0.348 10.821 -1.198) 10.892 5.221 ( 1.459 -1.028 -1.327) 2.224 5.332 ( -6.373 5.787 -4.652) 9.786 5.552 ( 11.512 -6.718 -14.607) 19.774 5.836 ( 8.283 -6.724 6.489) 12.488 5.975 ( -2.052 2.120 6.891) 7.496 6.070 ( -10.547 -5.328 -4.297) 12.573 6.150 ( -2.500 -3.930 -3.786) 6.002 6.284 ( 0.815 0.158 3.034) 3.145 6.297 ( 5.132 0.438 -4.209) 6.652 6.537 ( -7.081 -0.739 6.830) 9.866 6.586 ( 1.681 0.042 -3.690) 4.056 6.669 ( -0.987 0.228 1.818) 2.081 6.721 ( -1.940 -0.847 -1.435) 2.557 6.779 ( 4.599 1.544 3.021) 5.715 6.911 ( -8.590 -8.553 2.764) 12.433 6.984 ( -4.716 5.143 0.159) 6.980 7.178 ( 3.892 -2.336 6.306) 7.770 7.321 ( 0.291 -2.268 -2.401) 3.316 7.323 ( -4.689 1.561 3.453) 6.029 7.430 ( -4.432 -2.370 -1.864) 5.360 7.470 ( -1.758 -5.983 -5.223) 8.134 7.515 ( 3.563 -7.827 1.780) 8.782 7.706 ( 0.961 -4.996 -4.577) 6.843 7.771 ( -1.613 -1.139 2.060) 2.854 7.954 ( -3.431 4.625 -1.312) 5.906 8.095 ( 4.623 -2.978 -2.659) 6.108 8.260 ( 1.015 -3.036 -1.648) 3.600 8.377 ( -1.347 -0.184 0.024) 1.359 8.460 ( -5.586 -0.464 1.194) 5.731 8.546 ( 2.814 6.005 5.647) 8.710 8.615 ( -0.880 -0.120 -7.176) 7.231 8.673 ( 0.250 2.928 -1.191) 3.171 8.776 ( 1.824 -2.069 -3.238) 4.254 8.890 ( 1.317 0.165 1.697) 2.155 9.026 ( -2.655 -1.379 -4.522) 5.422 9.080 ( -0.729 -1.153 2.993) 3.290 9.266 ( -0.243 -1.308 6.719) 6.849 9.676 ( 4.081 6.925 -0.417) 8.049 10.053 ( 2.149 0.682 -4.722) 5.233 10.093 ( 0.732 5.088 0.274) 5.148 10.149 ( 4.728 5.154 4.339) 8.230 10.323 ( 0.058 1.646 -2.484) 2.980 10.823 ( -0.735 -0.663 6.658) 6.731 12.014 ( -0.613 -2.559 0.894) 2.779 12.049 ( -1.507 -2.141 1.514) 3.025 12.401 ( 2.117 2.593 -0.984) 3.489 12.606 ( -1.223 3.396 -3.090) 4.751 12.762 ( 3.905 2.525 -0.592) 4.688 13.653 ( -3.250 -5.661 0.110) 6.528 14.386 ( 0.797 3.629 0.218) 3.722 14.422 ( 2.300 2.057 0.918) 3.219 ======================= Grid point 113 (32/73) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.109 ( 5.694 13.850 -5.982) 16.125 2.143 ( 8.404 7.738 0.608) 11.440 2.387 ( -1.794 -4.301 -7.679) 8.983 2.492 ( -5.192 3.986 3.190) 7.282 2.689 ( 3.232 -1.511 1.886) 4.036 2.747 ( -3.812 -5.523 1.694) 6.921 3.255 ( -0.975 -2.184 -0.964) 2.579 3.300 ( -1.933 2.778 3.787) 5.079 3.348 ( 5.568 1.570 0.861) 5.849 3.529 ( -1.049 3.788 1.443) 4.187 3.549 ( 0.444 3.602 -0.977) 3.758 3.637 ( -0.580 5.589 -4.001) 6.898 3.669 ( -4.381 0.667 -3.533) 5.668 3.714 ( 1.101 -1.311 -4.148) 4.488 3.958 ( -1.209 -2.853 1.602) 3.489 3.990 ( 3.861 -2.760 -3.545) 5.924 4.102 ( -1.148 -10.269 -3.480) 10.903 4.130 ( -0.604 -4.985 1.454) 5.227 4.227 ( 2.920 -3.799 0.861) 4.868 4.640 ( -7.570 3.829 1.796) 8.672 4.716 ( 1.838 1.688 -0.772) 2.612 4.842 ( 8.113 4.573 13.072) 16.050 4.998 ( -0.768 3.610 -0.548) 3.731 5.133 ( -0.701 0.589 1.208) 1.516 5.302 ( -1.570 6.486 -2.686) 7.193 5.362 ( 2.703 14.159 3.000) 14.724 5.625 ( -6.822 -3.252 -4.767) 8.935 5.776 ( 2.152 -10.204 -8.279) 13.315 5.861 ( -7.840 -6.331 2.252) 10.326 5.918 ( 6.323 -9.489 2.495) 11.673 6.165 ( 2.178 -0.767 1.500) 2.753 6.335 ( 3.065 3.523 -4.020) 6.162 6.376 ( 1.761 1.508 -2.427) 3.356 6.420 ( -3.703 -2.607 -0.638) 4.573 6.549 ( -2.004 -7.779 3.677) 8.835 6.594 ( -2.540 1.334 -1.721) 3.346 6.693 ( 0.996 -1.832 -1.431) 2.529 6.802 ( -1.640 0.947 3.531) 4.007 6.882 ( 3.898 -0.943 4.674) 6.159 7.049 ( 1.745 9.384 -1.411) 9.648 7.145 ( -2.184 -2.501 5.887) 6.759 7.281 ( -2.576 3.221 2.348) 4.746 7.327 ( -0.448 0.852 -4.582) 4.682 7.367 ( -1.826 -4.166 -0.508) 4.576 7.417 ( 1.866 -1.018 -4.372) 4.861 7.512 ( 5.162 -7.065 1.896) 8.953 7.621 ( -6.326 -4.060 0.446) 7.530 7.740 ( 0.445 -0.760 -1.751) 1.960 7.955 ( -1.859 4.755 -1.128) 5.229 8.144 ( 2.286 -5.678 -3.911) 7.264 8.268 ( 2.918 2.760 1.850) 4.422 8.356 ( -6.286 2.457 2.102) 7.068 8.364 ( 0.396 -1.300 0.144) 1.367 8.572 ( 0.500 -3.594 -1.262) 3.841 8.664 ( 0.269 5.112 -3.050) 5.959 8.696 ( 1.909 0.602 -3.853) 4.342 8.779 ( -0.251 -1.675 -1.183) 2.066 8.919 ( -0.480 3.342 2.580) 4.249 8.985 ( -0.287 -1.315 -4.021) 4.241 9.049 ( -0.667 -1.589 2.694) 3.198 9.256 ( 1.187 -2.733 8.434) 8.945 9.789 ( 0.829 6.923 -1.005) 7.044 10.021 ( -0.569 -4.472 -2.793) 5.303 10.144 ( -2.025 6.436 3.517) 7.609 10.259 ( 3.624 0.265 3.464) 5.021 10.355 ( 0.557 2.062 -8.059) 8.337 10.807 ( 0.080 -1.108 6.152) 6.251 11.991 ( -0.321 -0.813 1.347) 1.606 12.014 ( -0.301 -1.448 0.927) 1.745 12.441 ( 0.623 0.914 -1.294) 1.703 12.618 ( -3.127 7.131 -1.637) 7.957 12.833 ( 4.050 -2.963 -1.388) 5.207 13.565 ( -1.395 -3.320 0.661) 3.661 14.425 ( 0.304 2.316 0.120) 2.339 14.459 ( 0.669 0.332 1.044) 1.284 ======================= Grid point 114 (33/73) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -13.587 0.530 -1.286) 13.658 2.197 ( -11.825 -5.544 -3.160) 13.437 2.337 ( 3.828 4.477 -8.943) 10.709 2.560 ( 4.531 5.283 1.897) 7.214 2.622 ( -3.558 -3.208 3.872) 6.160 2.757 ( 4.983 0.188 1.063) 5.099 3.216 ( -2.904 1.065 -1.397) 3.394 3.302 ( -1.209 2.556 3.541) 4.531 3.362 ( -2.886 -2.751 2.145) 4.527 3.512 ( -3.678 4.348 2.393) 6.177 3.517 ( -3.859 1.272 0.006) 4.063 3.639 ( -2.047 2.385 -3.666) 4.829 3.700 ( 2.169 -1.329 -9.828) 10.152 3.804 ( 5.634 2.851 -4.936) 8.015 3.916 ( 1.265 -5.874 5.351) 8.045 4.030 ( 3.018 -2.464 3.368) 5.150 4.048 ( 2.632 -1.557 -0.145) 3.062 4.101 ( 4.205 -1.915 -7.596) 8.891 4.265 ( 6.551 -6.198 -0.512) 9.033 4.611 ( -4.576 8.214 1.300) 9.492 4.742 ( 0.868 -1.049 2.268) 2.645 4.863 ( -5.594 -2.844 9.423) 11.322 4.978 ( -1.123 -0.746 3.875) 4.103 5.180 ( 1.584 -0.790 0.114) 1.774 5.307 ( -9.077 4.575 1.793) 10.322 5.444 ( -3.890 9.414 -6.304) 11.978 5.533 ( -7.564 -8.094 -11.934) 16.283 5.619 ( 3.689 12.470 11.666) 17.470 5.921 ( 15.041 -8.382 -9.175) 19.511 5.966 ( 5.805 -5.116 4.929) 9.175 6.143 ( -2.493 -1.169 0.798) 2.867 6.308 ( -4.182 0.507 2.333) 4.816 6.359 ( -3.433 0.468 -11.247) 11.768 6.495 ( 8.066 0.439 1.353) 8.191 6.519 ( 4.043 -3.152 3.163) 6.024 6.629 ( 3.645 0.696 -2.121) 4.274 6.707 ( 2.537 -2.460 -0.986) 3.669 6.793 ( -2.024 3.231 4.498) 5.897 6.868 ( -0.575 -3.919 4.931) 6.325 7.087 ( -4.974 -0.248 -0.351) 4.992 7.142 ( 1.497 1.571 6.149) 6.521 7.268 ( -0.165 4.211 -2.024) 4.675 7.335 ( 1.531 0.339 -3.144) 3.513 7.391 ( 3.821 1.993 0.290) 4.319 7.420 ( 2.521 -4.371 -4.804) 6.967 7.458 ( -4.474 -5.266 4.547) 8.272 7.599 ( 4.723 3.362 -1.490) 5.986 7.761 ( 1.936 -0.928 -1.160) 2.440 7.995 ( 1.076 5.653 -1.442) 5.933 8.063 ( -3.866 -4.217 -1.946) 6.043 8.266 ( -2.358 -0.539 0.943) 2.596 8.367 ( 1.299 -1.229 0.238) 1.804 8.412 ( 3.992 4.201 0.960) 5.874 8.562 ( 2.586 -3.046 -1.062) 4.135 8.669 ( -2.975 1.005 -5.021) 5.922 8.723 ( -1.252 -3.124 0.202) 3.371 8.742 ( -0.379 2.616 -2.851) 3.887 8.918 ( -3.364 2.279 2.754) 4.909 8.990 ( 2.328 -0.686 -4.977) 5.538 9.052 ( 1.965 -0.511 3.416) 3.974 9.253 ( 1.445 -2.199 8.095) 8.512 9.791 ( -6.409 2.718 -0.693) 6.996 10.015 ( 3.528 -1.357 -3.237) 4.976 10.147 ( -4.124 4.991 4.476) 7.871 10.250 ( -2.857 -2.738 1.785) 4.341 10.362 ( -1.326 0.031 -6.994) 7.119 10.809 ( 1.087 -0.709 6.135) 6.271 11.987 ( 0.401 0.142 1.233) 1.304 12.017 ( 1.600 -0.581 0.997) 1.973 12.438 ( -1.579 0.239 -1.365) 2.101 12.634 ( -3.062 5.888 -1.491) 6.802 12.821 ( -0.491 -4.950 -1.460) 5.184 13.565 ( 3.559 -0.447 0.659) 3.647 14.433 ( -1.357 0.637 0.073) 1.501 14.451 ( -1.320 -0.211 1.106) 1.735 ======================= Grid point 118 (34/73) ======================= q-point: (-0.11 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -12.147 22.589 7.805) 26.809 1.271 ( -11.960 22.065 18.155) 30.976 1.980 ( -20.186 31.308 20.781) 42.656 2.181 ( -1.364 2.296 -12.893) 13.166 2.427 ( -2.453 1.269 -16.392) 16.623 2.684 ( 0.547 -3.523 5.817) 6.822 3.103 ( 2.403 0.627 0.531) 2.539 3.269 ( 0.874 1.176 -3.184) 3.505 3.374 ( -2.394 3.626 -2.530) 5.027 3.410 ( 2.691 6.718 2.671) 7.714 3.516 ( -7.897 3.189 -2.455) 8.863 3.581 ( 1.343 -1.786 -0.187) 2.242 3.683 ( -2.969 -1.886 -5.829) 6.808 3.765 ( -1.003 -3.149 -7.301) 8.014 3.979 ( 6.136 -4.706 3.041) 8.309 4.070 ( -0.226 -3.084 2.329) 3.872 4.097 ( 6.680 6.392 6.728) 11.434 4.318 ( 0.381 -9.143 -7.813) 12.032 4.443 ( -1.133 -3.639 -0.113) 3.813 4.588 ( 4.589 1.861 0.809) 5.018 4.627 ( 9.932 -6.749 3.814) 12.600 4.740 ( -3.548 -7.464 -3.545) 8.993 5.059 ( -3.176 10.389 -13.120) 17.034 5.163 ( -2.397 2.645 -6.785) 7.667 5.233 ( -5.565 -0.189 -0.505) 5.591 5.421 ( 8.414 -0.848 3.578) 9.182 5.574 ( -4.744 0.678 -6.905) 8.405 5.842 ( -3.542 -2.907 5.292) 7.000 5.919 ( -0.278 1.071 2.169) 2.435 6.085 ( -0.005 2.807 0.426) 2.839 6.183 ( -2.993 -8.100 4.890) 9.924 6.233 ( 0.709 6.134 6.666) 9.086 6.355 ( 2.718 -0.014 -2.715) 3.842 6.438 ( -2.566 6.259 7.365) 10.001 6.690 ( -1.194 -3.543 5.645) 6.771 6.700 ( 1.507 -2.377 3.412) 4.423 6.836 ( 2.635 -4.161 -1.858) 5.264 6.857 ( 2.147 2.114 8.002) 8.550 7.064 ( 5.736 0.834 -9.095) 10.785 7.088 ( 3.842 -4.393 5.441) 7.979 7.308 ( -2.723 -5.482 -0.021) 6.121 7.338 ( -0.075 -2.860 -0.312) 2.877 7.490 ( 2.663 -0.431 0.594) 2.762 7.526 ( 0.246 4.044 -7.721) 8.720 7.680 ( 2.359 -2.845 -0.652) 3.753 7.772 ( 6.107 -14.606 2.337) 16.003 7.774 ( -5.608 2.695 -5.615) 8.381 7.879 ( -1.702 6.101 -2.402) 6.774 8.005 ( 0.592 -6.254 -3.715) 7.298 8.164 ( 0.228 0.485 1.387) 1.487 8.224 ( 3.020 -5.694 0.448) 6.461 8.353 ( 4.163 -1.867 -3.939) 6.028 8.438 ( -6.958 -0.017 0.543) 6.979 8.547 ( 0.083 -2.891 -1.186) 3.125 8.608 ( 3.955 1.878 -1.830) 4.746 8.692 ( 3.375 -3.131 1.038) 4.719 8.809 ( 2.425 1.577 -9.172) 9.617 8.904 ( 0.371 -6.247 -1.320) 6.395 8.937 ( 2.990 -0.482 3.976) 4.998 9.096 ( 2.246 -3.887 -0.271) 4.497 9.327 ( -0.788 1.529 1.863) 2.536 9.442 ( -3.260 4.057 0.896) 5.281 9.713 ( -7.759 7.497 -3.474) 11.335 9.766 ( -4.288 10.985 3.163) 12.209 9.966 ( -7.359 13.166 0.830) 15.106 10.487 ( 4.777 -6.717 2.864) 8.726 10.886 ( 2.307 -1.971 12.411) 12.777 12.131 ( 0.808 -2.404 0.294) 2.553 12.163 ( 0.508 -4.591 2.742) 5.372 12.275 ( -2.223 1.868 0.006) 2.904 12.535 ( -0.487 0.152 -6.297) 6.317 12.570 ( -0.916 5.573 -0.582) 5.678 13.860 ( 2.090 -3.224 -1.722) 4.210 14.242 ( -2.800 5.574 0.385) 6.250 14.286 ( -2.078 3.266 0.220) 3.877 ======================= Grid point 122 (35/73) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( -0.000 -0.000 0.841) 0.841 2.286 ( -2.043 -4.085 -7.129) 8.466 2.286 ( 2.043 4.085 -7.129) 8.466 2.602 ( -2.230 -4.459 2.838) 5.737 2.602 ( 2.230 4.459 2.838) 5.737 2.706 ( -0.000 -0.000 2.228) 2.228 3.233 ( -0.000 -0.000 -0.751) 0.751 3.341 ( -0.875 -1.750 2.546) 3.211 3.341 ( 0.875 1.750 2.546) 3.211 3.542 ( -0.000 -0.000 -5.823) 5.823 3.664 ( 0.000 -0.000 -13.940) 13.940 3.683 ( -1.120 -2.241 0.656) 2.590 3.683 ( 1.120 2.241 0.656) 2.590 3.688 ( -0.000 -0.000 9.183) 9.183 3.918 ( -1.732 -3.463 -6.442) 7.516 3.918 ( 1.732 3.463 -6.442) 7.516 4.013 ( -0.000 -0.000 3.865) 3.865 4.130 ( -1.941 -3.882 0.219) 4.345 4.130 ( 1.941 3.882 0.219) 4.345 4.711 ( -0.718 -1.436 2.643) 3.093 4.711 ( 0.718 1.436 2.643) 3.093 4.804 ( 0.000 -0.000 9.744) 9.744 5.128 ( -2.215 -4.430 0.105) 4.954 5.128 ( 2.215 4.430 0.105) 4.954 5.481 ( -0.000 0.000 11.463) 11.463 5.556 ( -1.789 -3.578 -9.163) 9.998 5.556 ( 1.789 3.578 -9.163) 9.998 5.636 ( -0.000 -0.000 -16.529) 16.529 5.764 ( -3.018 -6.037 11.332) 13.190 5.764 ( 3.018 6.037 11.332) 13.190 6.171 ( -0.000 -0.000 0.321) 0.321 6.380 ( -1.345 -2.690 1.363) 3.302 6.380 ( 1.345 2.690 1.363) 3.302 6.402 ( 0.000 0.000 -13.320) 13.320 6.450 ( -0.000 -0.000 2.573) 2.573 6.638 ( -1.379 -2.759 -1.647) 3.496 6.638 ( 1.379 2.759 -1.647) 3.496 6.840 ( -1.023 -2.046 4.487) 5.036 6.840 ( 1.023 2.046 4.487) 5.036 7.116 ( -0.000 -0.000 7.039) 7.039 7.234 ( -3.564 -7.128 -1.267) 8.070 7.234 ( 3.564 7.128 -1.267) 8.070 7.340 ( -1.159 -2.319 -1.051) 2.797 7.340 ( 1.159 2.319 -1.051) 2.797 7.352 ( -0.000 -0.000 -5.261) 5.261 7.541 ( -2.103 -4.206 -1.990) 5.106 7.541 ( 2.103 4.206 -1.990) 5.106 7.725 ( -0.000 -0.000 3.794) 3.794 8.044 ( -1.627 -3.253 -2.769) 4.571 8.044 ( 1.627 3.253 -2.769) 4.571 8.277 ( -0.000 -0.000 4.427) 4.427 8.352 ( -0.000 -0.000 0.266) 0.266 8.464 ( -2.883 -5.766 -0.431) 6.461 8.464 ( 2.883 5.766 -0.431) 6.461 8.692 ( -0.000 -0.000 -2.799) 2.799 8.743 ( -0.846 -1.691 -3.497) 3.976 8.743 ( 0.846 1.691 -3.497) 3.976 8.965 ( -0.000 -0.000 -3.780) 3.780 8.997 ( -1.654 -3.307 3.224) 4.906 8.997 ( 1.654 3.307 3.224) 4.906 9.229 ( -0.000 -0.000 9.123) 9.123 9.916 ( -2.779 -5.558 -1.236) 6.336 9.916 ( 2.779 5.558 -1.236) 6.336 10.236 ( -1.276 -2.551 3.307) 4.367 10.236 ( 1.276 2.551 3.307) 4.367 10.375 ( -0.000 -0.000 -9.554) 9.554 10.795 ( -0.000 -0.000 5.979) 5.979 11.992 ( -0.359 -0.717 1.136) 1.390 11.992 ( 0.359 0.717 1.136) 1.390 12.450 ( -0.000 -0.000 -1.289) 1.289 12.747 ( -2.556 -5.111 -1.480) 5.903 12.747 ( 2.556 5.111 -1.480) 5.903 13.532 ( -0.000 -0.000 0.880) 0.880 14.455 ( -0.322 -0.644 0.565) 0.915 14.455 ( 0.322 0.644 0.565) 0.915 ======================= Grid point 128 (36/73) ======================= q-point: (-0.22 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( -11.533 19.826 3.593) 23.217 1.698 ( -15.416 19.912 11.120) 27.528 2.257 ( -4.980 2.715 -9.972) 11.472 2.424 ( -3.317 -0.740 -9.477) 10.068 2.614 ( -17.107 13.554 3.525) 22.108 2.698 ( -3.166 3.211 5.945) 7.462 3.093 ( 0.493 2.116 -1.697) 2.756 3.250 ( 2.285 -2.142 -1.200) 3.354 3.342 ( 4.290 -1.553 1.156) 4.706 3.473 ( -0.693 6.517 0.802) 6.603 3.502 ( 3.857 -5.004 -0.567) 6.343 3.600 ( -1.797 -0.352 -2.519) 3.115 3.731 ( -1.556 -5.441 -4.036) 6.951 3.755 ( -1.460 2.989 -2.493) 4.157 3.838 ( -0.246 -5.969 -2.364) 6.425 4.005 ( 3.853 3.169 2.135) 5.426 4.121 ( 0.257 2.085 9.023) 9.265 4.271 ( -0.294 -0.507 -7.236) 7.259 4.358 ( 8.166 -9.760 2.303) 12.932 4.484 ( -4.903 -1.225 1.473) 5.264 4.596 ( -1.110 3.474 -0.006) 3.647 4.719 ( 0.949 -5.818 -6.328) 8.648 5.106 ( 2.892 -1.769 3.650) 4.982 5.133 ( 1.676 4.210 -9.455) 10.485 5.265 ( 5.346 -0.444 0.195) 5.368 5.423 ( -2.647 2.026 0.336) 3.350 5.665 ( -3.587 4.007 -4.522) 7.026 5.911 ( -5.664 0.332 5.300) 7.764 5.931 ( -1.698 1.542 -0.278) 2.310 6.041 ( 3.770 -9.306 -3.151) 10.524 6.158 ( -3.918 -1.975 -2.895) 5.256 6.293 ( 0.865 0.105 6.309) 6.369 6.317 ( -1.174 6.672 3.959) 7.847 6.504 ( 0.702 1.555 -1.882) 2.540 6.675 ( 1.571 -2.391 -1.923) 3.447 6.696 ( -0.936 -0.132 5.783) 5.860 6.752 ( 2.376 -1.781 -0.021) 2.969 6.856 ( 1.820 4.079 7.653) 8.862 6.992 ( 5.445 1.736 -2.776) 6.354 6.998 ( 2.724 -1.025 2.560) 3.876 7.147 ( 7.284 -9.325 -1.824) 11.972 7.328 ( -1.706 -7.847 3.348) 8.700 7.442 ( 4.312 1.774 2.125) 5.124 7.510 ( 3.871 -7.003 -0.765) 8.038 7.548 ( 3.950 -6.232 -0.766) 7.418 7.658 ( -2.344 -1.458 0.659) 2.838 7.820 ( 2.189 1.228 -5.316) 5.879 7.966 ( -0.237 5.776 2.146) 6.166 8.004 ( 1.030 2.455 0.191) 2.670 8.089 ( 0.672 -3.396 -0.357) 3.480 8.175 ( 6.293 -2.094 -3.723) 7.605 8.248 ( -3.564 -4.811 -1.569) 6.189 8.500 ( -2.952 -6.991 -0.856) 7.637 8.532 ( 0.216 -0.869 -0.040) 0.896 8.599 ( 3.518 6.527 -1.024) 7.485 8.623 ( -1.830 -1.708 -3.218) 4.077 8.785 ( 3.501 1.279 -4.389) 5.758 8.884 ( -0.829 -1.873 0.909) 2.241 8.900 ( -1.437 -2.605 -2.656) 3.989 9.025 ( 2.790 -2.262 0.096) 3.593 9.352 ( -2.360 -1.598 3.607) 4.598 9.537 ( -3.023 4.664 0.846) 5.622 9.849 ( -2.447 6.283 -3.638) 7.662 9.986 ( -9.919 5.902 0.758) 11.567 10.163 ( -3.052 7.597 1.399) 8.306 10.371 ( 2.970 -1.727 2.110) 4.032 10.867 ( 0.281 1.443 8.376) 8.504 12.092 ( 1.685 -1.710 0.732) 2.510 12.107 ( 0.961 -4.105 2.786) 5.053 12.327 ( -0.982 3.435 -0.488) 3.606 12.535 ( 0.890 0.508 -5.515) 5.609 12.671 ( -6.020 3.321 -0.864) 6.929 13.766 ( 4.257 -4.607 -0.397) 6.286 14.329 ( -1.859 4.312 0.638) 4.739 14.372 ( -3.792 3.226 0.544) 5.008 ======================= Grid point 129 (37/73) ======================= q-point: (-0.11 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -10.141 21.938 2.504) 24.298 1.704 ( -8.169 23.237 13.507) 28.091 2.259 ( 0.982 5.998 -8.855) 10.741 2.384 ( -0.641 -1.805 -12.890) 13.031 2.558 ( -8.910 22.831 5.994) 25.230 2.684 ( -2.020 1.998 4.658) 5.456 3.132 ( 1.258 1.732 -4.096) 4.622 3.291 ( 1.045 -1.231 -0.588) 1.719 3.364 ( 3.156 -5.697 0.539) 6.535 3.434 ( -0.514 -2.930 -1.794) 3.473 3.532 ( -1.947 -3.234 0.322) 3.789 3.556 ( -2.552 -0.440 -6.312) 6.823 3.653 ( -2.054 4.374 3.858) 6.184 3.791 ( 3.578 2.786 -0.904) 4.623 3.884 ( 7.417 -1.642 -1.641) 7.772 4.030 ( -1.696 1.045 4.059) 4.522 4.128 ( 0.209 -4.770 1.681) 5.061 4.316 ( 0.256 4.425 -2.166) 4.933 4.378 ( 0.743 -4.452 -1.917) 4.904 4.455 ( 9.339 -3.880 1.322) 10.199 4.627 ( -1.084 -0.152 -0.734) 1.317 4.669 ( -0.092 0.480 0.519) 0.713 5.132 ( 0.780 -3.980 -0.815) 4.137 5.179 ( 0.094 -0.061 -4.699) 4.701 5.276 ( 0.766 1.812 -0.902) 2.164 5.388 ( -3.809 0.792 -4.057) 5.621 5.668 ( -5.042 7.540 -8.815) 12.648 5.734 ( -8.928 -8.444 6.733) 14.012 5.902 ( 2.302 -3.243 1.569) 4.275 6.065 ( -0.532 -0.090 0.239) 0.591 6.132 ( 5.080 0.690 -3.094) 5.988 6.320 ( -0.787 1.195 2.615) 2.981 6.366 ( 1.267 2.789 0.139) 3.066 6.524 ( 0.235 0.493 4.171) 4.207 6.659 ( -2.063 3.092 3.967) 5.436 6.701 ( 0.516 0.953 2.001) 2.275 6.769 ( 1.445 -1.634 -3.519) 4.140 6.909 ( 2.137 0.419 12.757) 12.942 7.009 ( -1.120 -6.201 -8.112) 10.272 7.036 ( 2.132 0.167 6.331) 6.683 7.114 ( 0.682 -13.353 -0.588) 13.383 7.274 ( 4.262 -3.241 2.988) 6.132 7.456 ( 1.036 -5.715 1.625) 6.032 7.545 ( 4.602 -5.671 -1.229) 7.406 7.600 ( 5.104 -0.108 -1.111) 5.225 7.617 ( -0.827 -0.913 -0.475) 1.320 7.792 ( -5.644 -0.829 -1.446) 5.884 7.890 ( -5.905 -5.871 -3.883) 9.188 8.002 ( -2.456 5.499 -3.109) 6.777 8.108 ( -1.419 -4.817 1.722) 5.308 8.165 ( 0.758 -0.220 -1.974) 2.126 8.296 ( 3.924 -1.450 -2.358) 4.803 8.425 ( 4.404 -2.628 0.474) 5.151 8.521 ( 0.428 -0.978 1.290) 1.675 8.623 ( 3.308 -0.471 -1.257) 3.570 8.680 ( -0.495 2.917 -1.873) 3.501 8.780 ( -3.650 -4.099 -2.907) 6.211 8.863 ( 1.869 1.172 -5.017) 5.481 8.916 ( 3.227 -1.672 2.211) 4.254 9.047 ( 2.362 -1.558 -1.986) 3.457 9.346 ( 1.976 0.701 5.174) 5.583 9.526 ( -3.278 4.622 -0.279) 5.673 9.863 ( -6.222 7.701 -3.378) 10.461 9.942 ( 0.224 6.393 -0.894) 6.459 10.190 ( -4.531 10.150 2.285) 11.348 10.388 ( 1.644 -3.277 2.435) 4.401 10.874 ( -0.503 0.203 8.800) 8.817 12.071 ( -0.296 -3.492 1.554) 3.833 12.098 ( 1.142 -2.275 0.967) 2.723 12.319 ( -2.930 2.854 -0.392) 4.109 12.523 ( -0.175 -1.294 -5.068) 5.234 12.698 ( 0.803 7.477 -0.813) 7.564 13.768 ( 2.036 -5.980 -0.424) 6.331 14.350 ( -1.405 5.291 1.250) 5.615 14.353 ( -2.042 3.404 -0.027) 3.970 ======================= Grid point 138 (38/73) ======================= q-point: (-0.33 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -9.617 14.967 0.133) 17.791 2.124 ( -14.328 15.763 4.845) 21.846 2.332 ( 0.392 0.260 -9.923) 9.934 2.476 ( -5.378 0.541 -2.200) 5.836 2.699 ( 0.048 0.180 -1.618) 1.629 2.881 ( -2.286 1.364 2.758) 3.833 3.065 ( 7.071 -5.316 2.199) 9.116 3.145 ( -0.880 -4.038 0.300) 4.143 3.274 ( 2.888 -2.413 -0.336) 3.779 3.353 ( 3.375 -6.384 -0.733) 7.258 3.487 ( 1.731 -1.806 -3.353) 4.183 3.697 ( -0.819 2.391 -1.688) 3.039 3.767 ( -1.668 5.400 -0.062) 5.652 3.791 ( -3.946 -10.381 -8.000) 13.687 3.857 ( -6.360 5.981 3.709) 9.486 4.006 ( 0.888 2.777 0.091) 2.917 4.121 ( 1.515 -1.309 5.978) 6.304 4.227 ( -6.036 4.485 3.125) 8.143 4.339 ( -2.190 0.523 -7.345) 7.682 4.525 ( -1.523 -2.223 -1.112) 2.916 4.601 ( 5.348 0.870 -3.713) 6.568 4.714 ( -6.108 4.912 -1.740) 8.029 5.053 ( 6.414 -3.058 2.791) 7.634 5.131 ( -2.708 0.118 1.716) 3.208 5.142 ( 7.176 -2.566 -1.036) 7.692 5.390 ( 4.577 -2.678 4.301) 6.828 5.683 ( 8.757 2.777 6.563) 11.290 5.813 ( -1.338 -8.354 -7.397) 11.238 6.069 ( -5.200 1.436 -0.438) 5.413 6.109 ( -9.881 3.838 3.176) 11.065 6.218 ( -3.720 1.418 -5.422) 6.727 6.291 ( -1.664 0.060 -0.440) 1.723 6.403 ( 1.860 2.061 2.689) 3.865 6.470 ( 1.587 1.759 -3.917) 4.577 6.578 ( 4.508 -1.115 -5.616) 7.287 6.655 ( 4.491 -3.220 0.187) 5.529 6.768 ( -4.354 0.378 4.655) 6.385 6.822 ( 2.050 -1.875 -0.217) 2.787 6.921 ( 6.143 2.446 -3.169) 7.332 6.967 ( 2.233 3.020 9.197) 9.935 7.034 ( 1.149 -4.185 2.914) 5.227 7.263 ( -0.312 -1.374 1.182) 1.839 7.304 ( 4.542 -7.995 1.821) 9.373 7.456 ( 0.493 -0.917 3.925) 4.061 7.498 ( -0.425 -2.355 1.194) 2.674 7.653 ( 0.819 -3.589 -0.001) 3.681 7.740 ( 9.584 3.091 -3.268) 10.588 7.915 ( 3.869 2.479 3.859) 6.001 8.051 ( -0.333 6.299 4.582) 7.796 8.089 ( -0.003 -0.947 -6.354) 6.424 8.141 ( -6.262 -5.944 0.996) 8.691 8.294 ( -2.626 -0.314 -8.087) 8.508 8.453 ( 3.442 -3.824 -0.227) 5.150 8.487 ( -1.763 -6.121 -0.775) 6.417 8.580 ( 3.076 3.446 -2.529) 5.266 8.695 ( -4.081 1.522 -1.508) 4.609 8.763 ( 1.334 2.422 -1.914) 3.363 8.870 ( -0.788 -2.010 -0.969) 2.366 8.911 ( -0.055 -1.925 0.545) 2.001 8.970 ( 0.593 -1.351 -3.346) 3.656 9.372 ( -3.096 -4.075 6.149) 8.000 9.617 ( -1.112 4.441 -0.980) 4.681 9.926 ( -1.936 2.419 -2.053) 3.717 10.168 ( -4.617 -0.786 -1.261) 4.850 10.187 ( 1.216 5.720 1.581) 6.058 10.381 ( -1.375 2.604 0.956) 3.096 10.886 ( 0.194 2.422 6.472) 6.913 12.041 ( 1.918 -1.770 2.586) 3.674 12.067 ( 0.728 -1.459 0.834) 1.831 12.377 ( -1.339 3.249 -1.237) 3.725 12.510 ( 3.316 1.431 -3.092) 4.754 12.810 ( -7.660 0.466 -1.957) 7.920 13.652 ( 3.901 -3.864 0.418) 5.506 14.388 ( -1.055 3.074 0.278) 3.262 14.447 ( -2.138 1.763 1.255) 3.042 ======================= Grid point 139 (39/73) ======================= q-point: (-0.22 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( -7.305 18.818 -0.723) 20.199 2.054 ( -11.478 17.449 10.790) 23.508 2.307 ( -2.565 1.404 -8.040) 8.555 2.423 ( -3.331 2.737 -9.368) 10.313 2.708 ( -0.103 1.715 0.123) 1.723 2.837 ( -4.131 2.784 5.076) 7.112 3.119 ( 1.187 -0.419 -6.078) 6.207 3.179 ( 9.265 -4.758 0.889) 10.454 3.258 ( -0.573 -5.109 -0.842) 5.210 3.368 ( 4.289 -6.701 2.274) 8.275 3.477 ( 1.585 -4.762 -5.990) 7.814 3.589 ( -4.303 -4.951 -5.239) 8.395 3.716 ( 0.942 -3.503 -1.062) 3.780 3.802 ( -0.145 7.466 0.590) 7.490 3.868 ( -4.751 9.935 -1.118) 11.069 4.075 ( 2.758 3.277 4.169) 5.977 4.123 ( 0.248 0.394 6.177) 6.195 4.210 ( 0.636 -1.152 -0.134) 1.323 4.363 ( 3.206 4.496 -4.274) 6.983 4.426 ( -4.778 -4.071 -1.737) 6.513 4.681 ( -0.016 3.055 1.571) 3.435 4.701 ( -3.443 5.758 -1.482) 6.871 5.008 ( 3.402 -6.873 8.361) 11.345 5.162 ( 2.148 -1.377 -1.133) 2.792 5.227 ( 2.252 -2.774 -3.359) 4.904 5.448 ( 1.873 -0.694 -3.240) 3.806 5.699 ( 1.145 -12.447 -5.539) 13.672 5.803 ( -1.051 4.423 0.456) 4.569 5.909 ( -6.145 1.350 5.736) 8.514 6.112 ( -0.340 1.822 0.001) 1.853 6.147 ( -6.232 6.661 -6.664) 11.297 6.283 ( 1.977 -0.629 0.544) 2.145 6.413 ( -1.847 2.109 4.287) 5.122 6.516 ( 1.312 -0.592 -0.408) 1.496 6.625 ( 3.998 -1.710 -4.833) 6.501 6.712 ( -2.434 0.917 3.259) 4.169 6.741 ( 5.472 -0.791 -2.765) 6.181 6.831 ( 2.827 -3.758 6.845) 8.305 6.953 ( 1.011 -8.717 2.843) 9.225 7.006 ( 2.051 -1.694 -3.806) 4.643 7.060 ( 1.011 3.522 9.117) 9.826 7.188 ( -2.963 -3.095 4.885) 6.498 7.380 ( 3.770 -1.360 1.329) 4.222 7.448 ( 2.940 -5.420 -1.114) 6.266 7.504 ( 4.521 0.801 -0.200) 4.596 7.619 ( -0.991 -2.298 1.783) 3.073 7.856 ( -3.582 0.349 -6.065) 7.052 7.953 ( -6.016 -7.495 1.830) 9.783 8.017 ( 8.768 -0.412 2.217) 9.053 8.089 ( 2.320 1.849 -1.123) 3.172 8.123 ( 1.326 1.526 -3.723) 4.236 8.246 ( -2.615 1.821 -5.434) 6.300 8.376 ( -2.128 -4.851 1.224) 5.437 8.460 ( 2.422 -4.149 0.047) 4.804 8.639 ( -3.444 0.996 -3.466) 4.987 8.706 ( 3.859 3.956 -2.088) 5.908 8.791 ( -1.237 0.929 -0.862) 1.771 8.856 ( 1.588 -1.500 -0.457) 2.231 8.879 ( -1.501 0.074 -2.201) 2.665 8.995 ( 2.300 -1.521 -0.255) 2.769 9.306 ( 1.189 -2.746 4.778) 5.638 9.630 ( -3.526 4.995 0.422) 6.128 9.944 ( 1.735 2.530 -4.219) 5.216 10.061 ( -8.025 2.839 -1.368) 8.622 10.286 ( 2.498 5.740 4.006) 7.432 10.372 ( -1.794 0.833 0.040) 1.979 10.899 ( -1.159 1.758 6.799) 7.118 12.042 ( 0.372 -2.433 2.671) 3.632 12.062 ( 0.954 -1.469 0.749) 1.905 12.387 ( -1.401 2.708 -1.024) 3.216 12.546 ( -2.541 0.722 -4.523) 5.238 12.743 ( -0.175 3.972 -1.028) 4.106 13.667 ( 3.128 -5.321 0.359) 6.183 14.405 ( -0.974 3.395 0.435) 3.559 14.428 ( -2.416 2.564 1.121) 3.697 ======================= Grid point 140 (40/73) ======================= q-point: (-0.11 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -8.450 17.184 -0.361) 19.152 2.124 ( -3.645 19.505 7.923) 21.366 2.297 ( 1.049 -3.684 -7.537) 8.454 2.420 ( -0.960 7.220 -7.312) 10.321 2.709 ( -1.719 0.918 2.057) 2.834 2.837 ( -0.975 5.737 1.144) 5.930 3.095 ( -0.696 -12.379 1.282) 12.464 3.164 ( 1.257 -0.343 -5.337) 5.494 3.283 ( 3.660 -4.474 1.457) 5.961 3.388 ( 4.776 -2.701 0.410) 5.503 3.429 ( -0.685 -4.176 -1.871) 4.627 3.567 ( 1.082 2.587 -4.271) 5.109 3.732 ( 2.426 0.017 -1.454) 2.829 3.858 ( -0.992 3.869 6.146) 7.330 3.918 ( 3.462 2.941 -7.619) 8.870 4.051 ( 0.352 -4.471 -0.872) 4.569 4.184 ( -3.958 10.167 4.659) 11.863 4.220 ( -1.267 0.489 -1.708) 2.182 4.366 ( 3.402 0.277 -1.484) 3.722 4.487 ( 5.164 2.228 0.335) 5.634 4.666 ( -0.503 0.148 2.647) 2.698 4.699 ( -4.456 5.378 -0.502) 7.002 5.016 ( 3.349 -6.154 1.635) 7.195 5.166 ( 1.917 -5.137 -2.872) 6.190 5.202 ( -0.600 -5.207 2.206) 5.686 5.371 ( -3.027 -4.560 -0.397) 5.487 5.561 ( -6.415 -5.986 8.223) 12.026 5.867 ( 4.456 6.857 -7.199) 10.895 5.887 ( -6.913 6.136 -4.526) 10.292 6.098 ( -0.513 2.040 -2.897) 3.580 6.172 ( 0.118 5.160 -3.904) 6.472 6.320 ( 0.609 -0.123 -0.302) 0.691 6.409 ( 1.420 -1.543 -0.053) 2.098 6.514 ( 0.433 1.019 5.380) 5.492 6.663 ( 3.289 -5.081 -4.621) 7.616 6.700 ( -0.023 -0.408 3.135) 3.162 6.791 ( -1.124 0.495 2.525) 2.808 6.827 ( 2.318 -7.411 -4.975) 9.223 6.902 ( -1.694 -4.836 3.245) 6.065 6.945 ( -2.450 1.509 5.179) 5.925 7.073 ( 0.789 -0.832 8.659) 8.734 7.187 ( 4.937 -3.450 2.698) 6.599 7.391 ( 1.001 -0.575 2.799) 3.027 7.471 ( 2.424 -1.728 -1.458) 3.315 7.543 ( -1.008 -6.514 -0.428) 6.605 7.579 ( -0.206 -3.784 -1.976) 4.274 7.740 ( -2.806 -4.042 -0.844) 4.992 7.830 ( -6.259 1.391 3.212) 7.171 8.083 ( -4.170 2.692 -5.501) 7.409 8.093 ( -1.558 2.323 2.956) 4.070 8.167 ( 2.694 0.487 -4.778) 5.507 8.283 ( 3.197 -0.874 -1.873) 3.807 8.386 ( 5.983 -1.183 0.868) 6.161 8.471 ( 3.540 -2.453 0.441) 4.330 8.619 ( 1.998 -1.071 -4.354) 4.909 8.721 ( -3.845 0.611 -2.607) 4.686 8.770 ( -2.461 3.360 1.271) 4.355 8.861 ( -0.233 -1.694 -0.994) 1.977 8.889 ( 3.146 -0.854 -2.100) 3.878 9.019 ( 3.107 -1.668 -2.778) 4.489 9.360 ( 4.453 0.826 7.573) 8.823 9.606 ( -3.322 3.468 -1.988) 5.197 9.972 ( -4.519 2.091 0.983) 5.075 10.024 ( 2.271 4.382 -5.052) 7.063 10.323 ( -3.779 2.084 0.582) 4.355 10.368 ( 0.862 1.921 2.691) 3.417 10.884 ( -1.860 0.717 6.687) 6.978 12.020 ( -0.435 -1.700 2.157) 2.781 12.065 ( 0.678 -1.226 0.576) 1.515 12.381 ( -2.470 3.423 -0.799) 4.296 12.489 ( -1.457 -2.153 -3.559) 4.408 12.833 ( 2.770 5.988 -1.565) 6.780 13.653 ( 1.432 -5.399 0.381) 5.598 14.404 ( -1.635 1.788 -0.095) 2.425 14.434 ( -0.813 3.321 1.662) 3.802 ======================= Grid point 146 (41/73) ======================= q-point: (-0.44 0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -2.527 7.323 -2.986) 8.302 2.239 ( 7.281 1.651 -5.777) 9.440 2.384 ( 0.384 1.039 1.508) 1.871 2.519 ( 2.831 0.303 -1.653) 3.292 2.698 ( -1.120 0.477 0.619) 1.365 2.876 ( -1.207 -3.360 0.864) 3.673 2.931 ( -0.069 -0.180 5.847) 5.850 3.135 ( -2.836 -3.174 -1.164) 4.412 3.246 ( -1.030 -0.231 -1.451) 1.794 3.327 ( -4.570 -3.755 -1.400) 6.079 3.422 ( 2.363 -1.820 -2.618) 3.969 3.663 ( 4.848 -4.948 -2.493) 7.362 3.746 ( -0.882 -5.225 -4.953) 7.254 3.815 ( -4.215 5.034 -0.272) 6.572 3.959 ( 1.297 2.456 4.226) 5.057 4.001 ( -2.162 -3.852 -4.613) 6.387 4.162 ( -1.839 3.057 -2.953) 4.631 4.325 ( -0.560 -3.345 -4.549) 5.674 4.418 ( 0.166 3.545 -0.256) 3.558 4.541 ( 3.432 1.242 -1.645) 4.003 4.639 ( -10.670 6.033 6.212) 13.742 4.808 ( 13.576 -7.901 7.223) 17.289 4.908 ( -8.267 9.417 -5.939) 13.867 5.012 ( 4.214 -0.890 -2.945) 5.218 5.197 ( -2.192 -0.994 4.186) 4.828 5.303 ( -1.829 -4.215 6.857) 8.254 5.546 ( 7.425 4.704 8.808) 12.444 5.846 ( -4.424 -2.215 -6.950) 8.531 6.091 ( 3.153 -3.627 -4.437) 6.541 6.179 ( 7.136 -3.989 -5.085) 9.627 6.271 ( 1.064 -0.211 -4.514) 4.642 6.291 ( -4.159 2.757 3.837) 6.294 6.333 ( 1.148 1.235 -0.735) 1.839 6.549 ( -4.567 1.841 -0.523) 4.952 6.559 ( 1.363 -1.635 5.399) 5.803 6.618 ( -3.224 7.143 -6.522) 10.196 6.766 ( 0.711 -2.568 -2.030) 3.350 6.837 ( 2.282 -0.967 0.527) 2.534 6.867 ( -1.178 0.454 -2.041) 2.400 6.970 ( -0.053 -2.748 5.144) 5.832 6.994 ( -2.092 3.618 9.144) 10.054 7.200 ( 1.124 -4.112 1.232) 4.437 7.354 ( -5.218 7.371 0.869) 9.072 7.421 ( 1.370 -2.827 3.882) 4.994 7.491 ( -1.065 -2.484 2.336) 3.573 7.562 ( 4.237 0.495 -1.507) 4.524 7.695 ( -0.188 1.598 0.843) 1.817 7.874 ( 4.706 3.034 3.253) 6.476 8.096 ( 1.764 4.612 -3.102) 5.832 8.131 ( -2.806 -0.327 2.013) 3.469 8.153 ( -2.525 -4.425 -2.223) 5.558 8.292 ( 1.385 -1.827 -5.383) 5.851 8.386 ( -0.129 -3.078 -4.369) 5.345 8.455 ( -1.361 -3.998 3.396) 5.419 8.590 ( -1.649 0.290 -4.990) 5.264 8.735 ( 2.113 2.844 -0.487) 3.576 8.793 ( -2.334 1.386 -1.865) 3.294 8.857 ( 2.765 -1.059 2.198) 3.688 8.876 ( -1.164 -1.215 -2.673) 3.158 8.985 ( -3.129 -2.055 -3.625) 5.211 9.374 ( -2.457 -5.059 7.851) 9.658 9.645 ( 2.173 2.930 -2.527) 4.437 9.966 ( -1.428 0.506 0.118) 1.519 10.111 ( 4.327 -0.732 -1.871) 4.771 10.293 ( -2.496 3.681 -2.015) 4.883 10.405 ( 0.518 0.099 3.024) 3.070 10.895 ( 1.427 2.095 5.863) 6.388 12.009 ( 0.662 -0.113 2.472) 2.562 12.054 ( -0.203 -0.483 0.622) 0.813 12.424 ( -0.973 0.422 -1.854) 2.136 12.463 ( 3.803 3.444 -1.969) 5.496 12.890 ( -2.653 -3.211 -2.202) 4.711 13.595 ( -0.499 -0.846 0.828) 1.285 14.417 ( 0.471 1.699 0.041) 1.764 14.470 ( 0.556 0.179 1.589) 1.693 ======================= Grid point 148 (42/73) ======================= q-point: (-0.33 0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -3.432 13.430 -2.738) 14.129 2.341 ( 1.225 0.172 -9.345) 9.426 2.373 ( -8.198 9.602 5.396) 13.731 2.519 ( -3.366 3.667 -1.720) 5.266 2.694 ( 1.982 -0.542 -0.088) 2.056 2.779 ( 1.668 -8.875 9.994) 13.469 3.030 ( 6.270 -0.099 -4.261) 7.582 3.100 ( -0.142 -0.449 -4.287) 4.313 3.225 ( 1.934 -3.276 -2.611) 4.614 3.239 ( -1.238 -5.338 -1.950) 5.816 3.425 ( 0.587 -3.034 -4.746) 5.664 3.554 ( -1.756 -10.157 -6.032) 11.943 3.757 ( -2.587 0.195 0.913) 2.751 3.819 ( 0.386 5.387 -3.156) 6.256 3.962 ( 3.869 -0.022 -0.914) 3.976 4.039 ( 0.570 2.084 4.883) 5.340 4.117 ( -4.228 -0.513 -2.076) 4.738 4.291 ( 2.151 -1.087 -4.144) 4.794 4.437 ( -2.672 3.409 -0.295) 4.342 4.502 ( -10.069 8.193 5.712) 14.182 4.671 ( 4.181 5.532 4.113) 8.062 4.866 ( -5.129 3.129 3.262) 6.836 4.918 ( 3.106 -1.406 4.689) 5.798 5.113 ( 2.159 -3.254 0.257) 3.914 5.143 ( 1.735 2.425 -6.289) 6.961 5.315 ( 9.606 -3.752 1.050) 10.366 5.582 ( -2.118 -13.208 -4.453) 14.098 5.821 ( 1.837 7.105 1.167) 7.430 6.063 ( -4.451 0.192 0.624) 4.498 6.092 ( -4.263 -3.478 6.583) 8.579 6.242 ( 1.453 -3.253 -5.041) 6.173 6.332 ( -3.023 4.777 -3.049) 6.423 6.422 ( 5.968 -0.330 3.849) 7.109 6.460 ( -3.121 -2.605 0.374) 4.082 6.600 ( 1.665 1.253 -1.373) 2.496 6.645 ( 1.465 2.040 -1.615) 2.986 6.758 ( -0.487 -0.543 -0.802) 1.084 6.801 ( -2.906 -0.644 3.130) 4.319 6.865 ( 2.602 -4.433 5.175) 7.294 6.976 ( -0.286 0.893 -4.051) 4.158 7.060 ( 1.642 4.640 6.511) 8.162 7.230 ( 5.744 -0.518 -1.841) 6.054 7.311 ( -3.079 1.365 -1.227) 3.585 7.411 ( -1.864 -0.147 4.065) 4.474 7.458 ( 1.360 -2.152 3.321) 4.184 7.617 ( -0.091 -0.433 1.634) 1.693 7.771 ( 10.130 -1.271 0.188) 10.211 7.933 ( -4.331 -1.761 -4.493) 6.484 7.994 ( -1.743 -4.923 0.919) 5.302 8.056 ( -2.380 -2.936 -1.006) 3.911 8.179 ( 0.499 5.982 0.549) 6.028 8.293 ( -1.247 -0.161 -8.106) 8.203 8.353 ( 0.571 -5.269 -0.057) 5.300 8.406 ( -0.403 -1.678 2.653) 3.165 8.665 ( 5.146 5.118 -4.087) 8.329 8.726 ( -4.815 1.734 -2.775) 5.822 8.806 ( -0.172 -0.850 -0.487) 0.994 8.830 ( 0.854 -0.167 -2.826) 2.957 8.914 ( -2.058 0.574 0.062) 2.137 8.938 ( 2.897 -1.071 0.404) 3.115 9.270 ( -1.948 -5.668 5.926) 8.428 9.718 ( 0.083 5.893 -0.359) 5.904 9.923 ( -0.607 -3.002 -1.621) 3.465 10.167 ( -0.597 1.699 -5.652) 5.932 10.300 ( 0.004 5.003 3.004) 5.835 10.401 ( -0.688 -0.716 2.339) 2.541 10.930 ( 0.045 1.979 5.577) 5.918 12.018 ( 0.685 -0.527 2.362) 2.515 12.041 ( -0.059 -1.299 1.247) 1.802 12.419 ( -0.516 0.983 -1.697) 2.028 12.579 ( 2.981 5.679 -2.695) 6.958 12.789 ( -4.286 -2.860 -2.190) 5.599 13.586 ( 1.389 -2.801 1.020) 3.289 14.442 ( -0.001 2.321 0.471) 2.368 14.471 ( -0.837 0.671 1.209) 1.617 ======================= Grid point 149 (43/73) ======================= q-point: (-0.22 0.56 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.169 ( -6.870 9.392 -4.639) 12.526 2.294 ( -2.949 -0.947 -6.214) 6.943 2.345 ( -5.590 11.848 7.415) 15.053 2.517 ( -2.721 5.187 -4.967) 7.680 2.717 ( 0.756 -2.673 5.205) 5.900 2.781 ( 6.611 -4.172 3.679) 8.640 3.028 ( -1.907 -6.618 -3.685) 7.811 3.121 ( -0.416 -1.824 -4.594) 4.961 3.199 ( 4.814 -0.612 -3.337) 5.890 3.266 ( 4.881 -3.715 -0.846) 6.192 3.408 ( 0.244 -1.043 -3.204) 3.379 3.528 ( 6.120 -1.333 -6.003) 8.676 3.710 ( -2.812 2.639 -0.869) 3.953 3.880 ( 1.736 2.620 -5.072) 5.966 3.965 ( -2.138 -4.291 2.524) 5.418 4.033 ( -4.783 0.241 2.472) 5.390 4.122 ( 7.085 0.937 -4.411) 8.398 4.324 ( 0.020 -3.355 -1.423) 3.645 4.407 ( -0.043 3.021 1.943) 3.592 4.514 ( -4.178 15.707 3.414) 16.608 4.718 ( -3.584 2.382 7.673) 8.797 4.783 ( -2.704 -4.173 6.344) 8.060 4.956 ( -0.772 5.630 -1.964) 6.012 5.085 ( 0.486 -7.320 -0.825) 7.383 5.190 ( 2.161 1.655 -0.464) 2.761 5.325 ( -4.926 -13.432 -4.178) 14.904 5.528 ( 9.398 -0.681 -1.266) 9.507 5.863 ( -4.882 -0.636 2.395) 5.475 5.991 ( 2.235 5.905 0.637) 6.346 6.121 ( 1.412 2.555 -2.311) 3.723 6.255 ( 2.731 -1.644 -3.676) 4.866 6.325 ( -2.769 6.205 0.878) 6.852 6.368 ( -2.845 -4.187 1.387) 5.249 6.500 ( 3.786 -1.502 3.990) 5.702 6.597 ( -1.850 -1.130 -3.340) 3.981 6.691 ( 2.272 -2.474 1.753) 3.788 6.742 ( -0.078 -0.073 -2.380) 2.382 6.790 ( 1.002 2.006 3.697) 4.324 6.869 ( 1.976 -2.456 4.371) 5.389 6.966 ( -0.978 0.195 -3.506) 3.645 7.082 ( -3.077 -0.153 6.709) 7.383 7.189 ( -4.116 -0.768 0.100) 4.189 7.373 ( 3.604 -2.312 -0.809) 4.358 7.402 ( 2.152 2.643 4.789) 5.878 7.479 ( 1.236 -3.462 -1.658) 4.033 7.590 ( -2.256 0.410 1.423) 2.699 7.742 ( -2.888 -5.827 -0.034) 6.504 7.930 ( -3.833 1.751 1.295) 4.408 8.009 ( 11.514 -1.224 -0.225) 11.581 8.072 ( 4.428 -1.024 -5.563) 7.184 8.198 ( -4.759 2.349 -0.653) 5.347 8.268 ( -0.136 0.975 -4.084) 4.201 8.328 ( 0.999 -0.362 -0.213) 1.084 8.410 ( 1.878 -1.049 1.860) 2.844 8.645 ( -5.331 0.281 -4.198) 6.791 8.767 ( 0.376 2.480 -3.041) 3.942 8.798 ( 0.718 -0.508 0.495) 1.009 8.842 ( 1.930 -2.116 -5.064) 5.818 8.882 ( -2.438 2.055 1.151) 3.389 8.959 ( 1.237 -2.211 0.596) 2.602 9.267 ( 5.632 -0.983 6.187) 8.424 9.713 ( -5.485 3.111 -0.722) 6.348 9.936 ( 4.344 -1.924 -0.858) 4.828 10.131 ( -5.208 3.812 -5.383) 8.404 10.354 ( -0.415 -1.057 0.104) 1.140 10.380 ( 0.463 1.774 4.397) 4.764 10.928 ( -1.933 1.058 5.613) 6.030 12.014 ( -0.292 -0.573 2.347) 2.434 12.041 ( 1.104 -0.612 1.177) 1.726 12.422 ( -0.215 0.787 -1.600) 1.796 12.565 ( -7.347 1.199 -2.914) 7.994 12.801 ( 5.262 1.454 -2.032) 5.825 13.586 ( 1.742 -2.616 1.012) 3.301 14.446 ( -1.720 0.834 0.307) 1.936 14.467 ( -0.429 1.376 1.376) 1.993 ======================= Grid point 158 (44/73) ======================= q-point: (-0.33 -0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.306 ( -1.933 -3.867 -7.838) 8.951 2.306 ( 1.933 3.867 -7.838) 8.951 2.457 ( 0.000 0.000 10.305) 10.305 2.581 ( 0.000 0.000 -3.818) 3.818 2.680 ( -0.581 -1.162 6.750) 6.874 2.680 ( 0.581 1.162 6.750) 6.874 3.001 ( 0.000 0.000 -8.214) 8.214 3.149 ( 0.000 0.000 -6.089) 6.089 3.165 ( -0.791 -1.583 -3.416) 3.847 3.165 ( 0.791 1.583 -3.416) 3.847 3.426 ( -1.475 -2.950 -4.165) 5.313 3.426 ( 1.475 2.950 -4.165) 5.313 3.756 ( 0.000 0.000 0.091) 0.091 3.914 ( -0.000 0.000 -4.818) 4.818 3.977 ( -2.188 -4.376 0.092) 4.893 3.977 ( 2.188 4.376 0.092) 4.893 4.126 ( 0.000 0.000 2.948) 2.948 4.345 ( -2.222 -4.443 -2.456) 5.542 4.345 ( 2.222 4.443 -2.456) 5.542 4.700 ( -0.000 0.000 11.681) 11.681 4.761 ( -1.358 -2.716 7.144) 7.763 4.761 ( 1.358 2.716 7.144) 7.763 5.027 ( -1.635 -3.270 -0.677) 3.718 5.027 ( 1.635 3.270 -0.677) 3.718 5.294 ( -2.808 -5.616 -6.831) 9.278 5.294 ( 2.808 5.616 -6.831) 9.278 5.297 ( 0.000 0.000 -1.492) 1.492 5.911 ( 0.000 0.000 -0.593) 0.593 6.073 ( -1.538 -3.076 5.884) 6.816 6.073 ( 1.538 3.076 5.884) 6.816 6.157 ( -0.000 0.000 -4.619) 4.619 6.385 ( 0.000 0.000 -5.782) 5.782 6.420 ( -1.259 -2.519 3.943) 4.846 6.420 ( 1.259 2.519 3.943) 4.846 6.637 ( -0.845 -1.690 -1.087) 2.180 6.637 ( 0.845 1.690 -1.087) 2.180 6.766 ( -0.000 0.000 5.409) 5.409 6.800 ( -1.095 -2.190 3.351) 4.150 6.800 ( 1.095 2.190 3.351) 4.150 7.013 ( 0.000 0.000 -1.836) 1.836 7.138 ( -0.000 0.000 -1.855) 1.855 7.252 ( -2.039 -4.078 -2.038) 4.994 7.252 ( 2.039 4.078 -2.038) 4.994 7.436 ( -0.665 -1.330 4.304) 4.554 7.436 ( 0.665 1.330 4.304) 4.554 7.673 ( -2.894 -5.787 -2.983) 7.124 7.673 ( 2.894 5.787 -2.983) 7.124 7.881 ( 0.000 0.000 4.205) 4.205 8.002 ( -1.329 -2.658 -2.010) 3.588 8.002 ( 1.329 2.658 -2.010) 3.588 8.274 ( -1.077 -2.154 -4.533) 5.133 8.274 ( 1.077 2.154 -4.533) 5.133 8.291 ( 0.000 0.000 4.191) 4.191 8.393 ( 0.000 0.000 3.168) 3.168 8.757 ( -1.232 -2.464 -3.565) 4.505 8.757 ( 1.232 2.464 -3.565) 4.505 8.772 ( 0.000 0.000 -8.272) 8.272 8.788 ( 0.000 0.000 0.415) 0.415 8.933 ( -0.529 -1.058 1.812) 2.163 8.933 ( 0.529 1.058 1.812) 2.163 9.204 ( 0.000 0.000 6.631) 6.631 9.832 ( -2.666 -5.331 -0.659) 5.997 9.832 ( 2.666 5.331 -0.659) 5.997 10.198 ( 0.000 0.000 -9.103) 9.103 10.366 ( -0.887 -1.773 3.915) 4.388 10.366 ( 0.887 1.773 3.915) 4.388 10.951 ( 0.000 0.000 5.136) 5.136 12.021 ( -0.328 -0.655 1.845) 1.985 12.021 ( 0.328 0.655 1.845) 1.985 12.426 ( 0.000 0.000 -1.692) 1.692 12.700 ( -2.851 -5.703 -2.510) 6.852 12.700 ( 2.851 5.703 -2.510) 6.852 13.558 ( 0.000 0.000 1.315) 1.315 14.471 ( -0.312 -0.624 0.855) 1.104 14.471 ( 0.312 0.624 0.855) 1.104 ======================= Grid point 182 (45/73) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 0.000 -0.000 25.321) 25.321 1.255 ( -0.000 0.000 25.321) 25.321 1.837 ( 0.000 0.000 -20.415) 20.415 1.837 ( 0.000 0.000 -20.415) 20.415 2.006 ( 0.000 0.000 39.863) 39.863 2.657 ( 0.000 0.000 -19.565) 19.565 3.188 ( 0.000 0.000 -0.613) 0.613 3.188 ( 0.000 -0.000 -0.613) 0.613 3.310 ( 0.000 0.000 8.447) 8.447 3.379 ( 0.000 0.000 4.810) 4.810 3.379 ( 0.000 -0.000 4.810) 4.810 3.516 ( 0.000 -0.000 -7.192) 7.192 3.516 ( 0.000 0.000 -7.192) 7.192 3.712 ( 0.000 0.000 -18.324) 18.324 4.013 ( -0.000 0.000 8.341) 8.341 4.013 ( 0.000 0.000 8.341) 8.341 4.348 ( 0.000 -0.000 -7.762) 7.762 4.348 ( -0.000 0.000 -7.762) 7.762 4.351 ( 0.000 0.000 -1.181) 1.181 4.549 ( 0.000 -0.000 -2.061) 2.061 4.679 ( 0.000 0.000 -0.679) 0.679 4.679 ( 0.000 -0.000 -0.679) 0.679 5.007 ( 0.000 0.000 -2.440) 2.440 5.101 ( 0.000 -0.000 2.278) 2.278 5.101 ( -0.000 0.000 2.278) 2.278 5.411 ( -0.000 -0.000 -2.727) 2.727 5.613 ( -0.000 -0.000 -1.961) 1.961 5.613 ( 0.000 0.000 -1.961) 1.961 6.150 ( -0.000 0.000 6.582) 6.582 6.285 ( -0.000 -0.000 -4.935) 4.935 6.363 ( 0.000 0.000 12.298) 12.298 6.363 ( 0.000 -0.000 12.298) 12.298 6.501 ( 0.000 -0.000 10.162) 10.162 6.501 ( 0.000 0.000 10.162) 10.162 6.812 ( -0.000 -0.000 -6.518) 6.518 6.812 ( 0.000 0.000 -6.518) 6.518 6.857 ( 0.000 0.000 4.593) 4.593 6.998 ( 0.000 0.000 1.299) 1.299 7.062 ( 0.000 0.000 1.235) 1.235 7.106 ( 0.000 0.000 -7.668) 7.668 7.106 ( 0.000 -0.000 -7.668) 7.668 7.368 ( 0.000 0.000 -4.282) 4.282 7.368 ( 0.000 -0.000 -4.282) 4.282 7.539 ( 0.000 0.000 -1.037) 1.037 7.539 ( -0.000 -0.000 -1.037) 1.037 7.544 ( 0.000 -0.000 7.971) 7.971 7.823 ( 0.000 -0.000 -0.452) 0.452 8.078 ( -0.000 0.000 -5.476) 5.476 8.165 ( 0.000 0.000 1.097) 1.097 8.165 ( 0.000 -0.000 1.097) 1.097 8.220 ( -0.000 0.000 -1.905) 1.905 8.398 ( 0.000 0.000 -1.686) 1.686 8.398 ( -0.000 -0.000 -1.686) 1.686 8.474 ( 0.000 0.000 -0.404) 0.404 8.570 ( 0.000 0.000 -1.640) 1.640 8.570 ( 0.000 -0.000 -1.640) 1.640 9.043 ( 0.000 0.000 1.594) 1.594 9.043 ( 0.000 0.000 1.594) 1.594 9.097 ( 0.000 0.000 -1.381) 1.381 9.097 ( 0.000 0.000 -1.381) 1.381 9.317 ( 0.000 -0.000 0.157) 0.157 9.317 ( 0.000 0.000 0.157) 0.157 9.561 ( 0.000 -0.000 1.732) 1.732 9.589 ( 0.000 -0.000 2.775) 2.775 9.589 ( 0.000 0.000 2.775) 2.775 10.636 ( 0.000 -0.000 -0.929) 0.929 11.154 ( 0.000 0.000 -2.801) 2.801 12.229 ( 0.000 -0.000 0.012) 0.012 12.229 ( 0.000 0.000 0.012) 0.012 12.303 ( 0.000 -0.000 2.178) 2.178 12.465 ( 0.000 0.000 0.216) 0.216 12.465 ( 0.000 -0.000 0.216) 0.216 13.791 ( 0.000 0.000 -0.726) 0.726 14.137 ( 0.000 -0.000 0.197) 0.197 14.237 ( -0.000 0.000 0.447) 0.447 ======================= Grid point 183 (46/73) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 3.407 5.089 24.594) 25.345 1.405 ( 12.793 -1.057 24.695) 27.832 1.768 ( 3.111 -2.517 -19.146) 19.559 1.970 ( 4.736 10.379 -20.142) 23.148 2.244 ( 15.051 12.557 27.309) 33.615 2.685 ( 3.243 0.335 -12.704) 13.116 3.177 ( -1.718 -2.051 3.297) 4.246 3.210 ( -2.257 1.055 0.492) 2.540 3.256 ( 2.357 2.803 -0.773) 3.743 3.358 ( -1.437 -4.853 -5.316) 7.340 3.371 ( 3.031 -7.549 4.367) 9.233 3.556 ( 2.720 8.458 1.927) 9.091 3.592 ( 1.870 7.716 -5.212) 9.497 3.833 ( 7.802 0.846 -10.612) 13.199 3.928 ( -2.249 -2.421 7.967) 8.625 4.065 ( -0.878 2.104 -4.665) 5.193 4.126 ( -5.084 -9.978 -0.118) 11.199 4.374 ( -3.126 9.332 -3.569) 10.469 4.482 ( -1.996 0.616 0.995) 2.314 4.534 ( 1.728 -6.385 -1.937) 6.892 4.668 ( 0.311 5.563 -1.884) 5.881 4.706 ( 5.101 -3.288 -4.778) 7.724 4.938 ( -5.297 -0.434 1.993) 5.676 5.030 ( -6.501 -0.486 0.939) 6.587 5.157 ( 2.424 -2.468 -3.378) 4.836 5.377 ( 1.255 -1.683 -1.684) 2.691 5.613 ( -1.453 4.338 1.868) 4.942 5.718 ( 7.843 0.447 -3.589) 8.637 6.079 ( -4.010 -4.131 6.663) 8.806 6.221 ( -3.729 -3.711 0.124) 5.262 6.290 ( -5.329 -0.560 4.907) 7.265 6.368 ( -1.079 0.044 8.648) 8.715 6.524 ( 0.531 0.979 10.590) 10.648 6.575 ( 4.395 2.819 7.722) 9.321 6.768 ( -3.872 -1.188 -5.026) 6.455 6.796 ( -0.363 -1.627 -5.069) 5.336 6.834 ( -2.939 -0.841 1.009) 3.219 6.889 ( -6.655 -2.923 -3.362) 8.009 6.999 ( -1.502 -2.717 6.514) 7.216 7.187 ( 3.939 -0.695 -3.869) 5.565 7.208 ( 5.430 3.971 -5.985) 9.003 7.284 ( -5.722 -2.051 -0.657) 6.114 7.423 ( 2.713 1.977 -7.704) 8.403 7.512 ( -1.240 -0.443 0.464) 1.396 7.568 ( 2.744 2.579 3.955) 5.461 7.628 ( 6.222 -0.525 0.198) 6.248 7.801 ( -0.701 -0.019 -1.325) 1.499 8.023 ( -6.941 -1.632 -2.951) 7.717 8.105 ( -6.128 -1.591 2.265) 6.724 8.161 ( -0.818 -4.023 -0.474) 4.133 8.237 ( 1.929 1.609 -0.972) 2.694 8.309 ( -6.211 -1.795 -3.507) 7.355 8.413 ( 3.310 -0.481 -0.723) 3.422 8.474 ( 0.422 1.041 -0.577) 1.263 8.592 ( 2.667 -1.425 -1.879) 3.560 8.609 ( 0.300 2.890 -1.608) 3.320 8.905 ( -11.488 -4.371 2.175) 12.482 8.964 ( -3.247 -4.924 -0.243) 5.903 9.048 ( -3.275 1.292 2.040) 4.069 9.132 ( -1.234 -0.540 -3.185) 3.458 9.315 ( 2.197 2.112 1.469) 3.383 9.357 ( 4.630 0.102 -0.622) 4.672 9.608 ( 2.894 3.426 0.509) 4.513 9.710 ( 8.100 6.942 3.021) 11.088 9.762 ( 13.540 4.146 1.503) 14.240 10.579 ( -4.954 -2.845 -0.917) 5.785 11.102 ( -3.650 -2.629 1.370) 4.702 12.180 ( -2.953 -1.688 0.308) 3.416 12.240 ( 0.855 0.771 -0.120) 1.157 12.331 ( 1.011 0.613 3.563) 3.754 12.411 ( -3.788 -2.100 -3.278) 5.432 12.503 ( 3.252 2.147 0.228) 3.904 13.829 ( 1.672 0.795 -1.062) 2.134 14.169 ( 3.421 1.920 0.231) 3.929 14.255 ( 1.665 0.953 0.391) 1.958 ======================= Grid point 184 (47/73) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.431 ( 10.250 4.738 15.467) 19.150 1.658 ( 18.576 -0.113 18.085) 25.925 1.898 ( 8.899 4.765 -15.263) 18.299 2.154 ( 3.753 13.398 -18.248) 22.947 2.617 ( 12.604 11.593 10.707) 20.196 2.742 ( 2.465 0.223 -2.372) 3.429 3.088 ( -3.917 -3.401 1.519) 5.405 3.221 ( 1.375 1.176 -0.803) 1.980 3.334 ( 4.912 0.394 -3.532) 6.063 3.351 ( 3.186 -0.056 -0.427) 3.215 3.422 ( 7.997 -1.120 5.557) 9.802 3.591 ( -2.892 3.222 -4.741) 6.420 3.707 ( -1.656 6.898 0.855) 7.145 3.822 ( -1.783 -6.875 -3.700) 8.008 3.920 ( 2.390 4.880 9.973) 11.357 3.981 ( -3.128 -9.619 5.349) 11.442 4.153 ( 2.377 8.533 -10.148) 13.470 4.361 ( -7.496 -1.420 5.002) 9.123 4.414 ( 1.846 -1.160 -11.894) 12.092 4.556 ( 4.420 -3.029 2.347) 5.850 4.616 ( -4.326 4.091 -0.732) 5.999 4.775 ( -9.897 -0.831 -0.371) 9.939 4.860 ( -3.013 2.132 0.633) 3.745 4.976 ( 6.342 0.758 -2.801) 6.975 5.120 ( 2.007 -8.566 -5.905) 10.596 5.467 ( 6.094 5.188 -5.148) 9.516 5.600 ( -3.507 0.118 5.863) 6.833 5.827 ( 4.114 -0.428 -2.133) 4.654 6.027 ( 1.615 -0.245 5.095) 5.351 6.123 ( -3.245 -4.947 -1.354) 6.069 6.193 ( -4.908 -0.672 -1.010) 5.056 6.330 ( -3.946 -0.184 6.362) 7.489 6.514 ( -0.257 -1.523 9.154) 9.283 6.616 ( -2.646 -1.296 -0.758) 3.042 6.669 ( -5.422 -1.174 -3.171) 6.390 6.724 ( -6.620 2.515 -5.530) 8.985 6.798 ( -0.404 -4.735 2.467) 5.354 6.835 ( 1.399 0.679 4.980) 5.217 6.948 ( 0.282 -5.258 3.497) 6.321 7.167 ( -3.744 -1.246 3.891) 5.542 7.206 ( -2.267 -0.246 -1.183) 2.569 7.306 ( 2.023 1.404 -3.644) 4.398 7.446 ( -1.744 1.590 -6.125) 6.564 7.503 ( 0.948 -0.718 1.686) 2.063 7.621 ( -0.020 -4.079 -1.138) 4.234 7.690 ( 7.344 -2.024 2.201) 7.930 7.813 ( -13.711 0.188 -3.174) 14.075 7.879 ( 5.954 2.255 -3.328) 7.184 8.005 ( -4.934 -4.689 5.843) 8.970 8.086 ( -3.235 -4.171 -4.480) 6.923 8.133 ( -4.381 -2.697 -0.787) 5.205 8.305 ( -2.463 5.333 -4.282) 7.269 8.493 ( 5.798 -1.784 -0.126) 6.067 8.549 ( 4.807 3.956 3.311) 7.051 8.574 ( -4.367 -4.383 0.862) 6.247 8.599 ( -2.004 2.875 -3.870) 5.221 8.738 ( -3.405 -1.313 3.275) 4.903 8.872 ( -2.015 -3.571 -3.235) 5.222 8.988 ( -4.656 0.830 0.902) 4.815 9.087 ( -3.210 -0.407 -1.167) 3.440 9.403 ( 2.914 5.585 0.280) 6.306 9.452 ( 6.786 -1.557 1.069) 7.044 9.711 ( 4.584 4.981 -2.068) 7.078 9.907 ( 8.418 4.196 1.741) 9.566 10.028 ( 12.084 5.369 1.529) 13.311 10.448 ( -6.075 -3.583 -0.056) 7.053 11.024 ( -2.483 -2.184 4.656) 5.711 12.120 ( -2.380 -1.625 -0.263) 2.894 12.261 ( -5.626 -1.369 2.199) 6.194 12.273 ( 1.879 -0.545 -0.065) 1.957 12.403 ( 1.752 0.543 -3.820) 4.238 12.607 ( 5.288 4.506 -0.044) 6.948 13.810 ( -3.032 -1.943 -0.538) 3.641 14.271 ( 4.826 2.187 0.745) 5.350 14.317 ( 4.173 2.692 -0.124) 4.968 ======================= Grid point 185 (48/73) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 13.164 5.105 7.455) 15.967 1.978 ( 16.509 3.619 6.479) 18.100 2.071 ( 6.856 2.905 -7.519) 10.582 2.359 ( 4.995 13.099 -10.821) 17.710 2.707 ( -1.508 -0.659 1.423) 2.175 2.865 ( 4.420 1.820 0.501) 4.806 3.019 ( 0.437 -0.949 -2.521) 2.728 3.261 ( 1.360 3.096 0.340) 3.398 3.367 ( -0.495 -0.967 2.130) 2.391 3.424 ( -0.793 0.912 -4.796) 4.946 3.484 ( -1.617 0.692 -1.437) 2.271 3.623 ( 6.238 -1.325 4.855) 8.015 3.692 ( -2.209 1.076 -2.233) 3.319 3.797 ( 4.336 -3.337 0.922) 5.549 3.848 ( -4.958 -1.550 0.484) 5.217 4.007 ( -1.494 2.811 6.732) 7.447 4.203 ( -0.173 1.693 -3.348) 3.756 4.298 ( 3.333 2.866 3.727) 5.763 4.392 ( -2.056 -3.716 -0.144) 4.249 4.486 ( -12.432 -0.209 0.290) 12.437 4.608 ( -3.296 5.781 0.674) 6.689 4.728 ( 3.505 2.648 5.028) 6.677 4.806 ( 3.423 -7.032 -7.699) 10.974 5.055 ( 2.734 0.959 -6.368) 6.996 5.212 ( 10.006 3.798 -0.238) 10.705 5.492 ( -4.400 -4.075 3.009) 6.710 5.650 ( 6.293 6.932 -8.177) 12.430 5.840 ( 0.937 -4.730 3.124) 5.745 5.963 ( -9.989 -6.856 -4.041) 12.772 6.088 ( 1.351 2.698 2.197) 3.732 6.157 ( 2.588 -0.564 -1.049) 2.849 6.278 ( -0.719 -0.887 -0.824) 1.408 6.442 ( -11.478 -4.171 -0.678) 12.232 6.512 ( 0.929 -1.269 7.306) 7.474 6.604 ( -2.645 0.396 -5.774) 6.363 6.685 ( -7.530 0.050 6.667) 10.058 6.727 ( 2.974 -4.203 -3.588) 6.276 6.842 ( -1.034 1.167 -0.976) 1.840 6.907 ( -0.672 -2.876 4.737) 5.582 7.141 ( -2.515 -1.951 8.815) 9.372 7.170 ( 1.726 3.052 4.130) 5.418 7.285 ( -4.709 -0.061 -3.099) 5.638 7.430 ( -0.823 -2.422 -5.288) 5.874 7.512 ( 2.648 -1.092 1.449) 3.210 7.542 ( -3.147 -6.201 2.421) 7.363 7.654 ( -6.385 2.374 -4.026) 7.913 7.775 ( 0.017 -0.261 1.688) 1.708 7.855 ( -0.660 -4.973 -0.530) 5.045 7.940 ( 0.653 -5.511 2.139) 5.948 8.032 ( -0.291 -1.567 -3.657) 3.989 8.102 ( -0.896 4.488 -7.489) 8.776 8.318 ( -1.687 5.230 1.744) 5.766 8.457 ( -3.388 -3.490 -1.736) 5.164 8.516 ( -0.114 -3.151 0.490) 3.191 8.619 ( -0.105 0.298 3.984) 3.996 8.637 ( 1.532 5.885 -3.060) 6.808 8.719 ( 1.352 -1.398 2.830) 3.434 8.857 ( 1.737 0.667 -4.105) 4.507 8.925 ( -3.300 0.497 -0.256) 3.347 9.024 ( -3.875 -0.338 0.440) 3.914 9.498 ( 1.523 6.265 -0.659) 6.481 9.531 ( 5.277 -3.258 2.860) 6.829 9.840 ( 4.218 5.928 -3.159) 7.931 10.051 ( 6.746 -0.494 0.084) 6.765 10.211 ( 2.046 3.604 1.132) 4.296 10.359 ( 0.719 -1.025 1.314) 1.815 10.981 ( -0.858 -1.351 4.092) 4.394 12.074 ( -1.375 -1.350 -0.444) 1.978 12.148 ( -4.311 -3.013 1.416) 5.447 12.320 ( 2.001 2.198 -0.361) 2.994 12.426 ( 0.782 -0.614 -2.433) 2.628 12.750 ( 5.941 5.237 -0.610) 7.943 13.717 ( -4.729 -2.900 -0.050) 5.548 14.347 ( 3.020 1.105 0.775) 3.308 14.422 ( 4.188 2.581 0.093) 4.921 ======================= Grid point 186 (49/73) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 9.002 4.166 2.613) 10.258 2.110 ( -1.681 0.568 -8.076) 8.269 2.278 ( 12.275 2.065 3.945) 13.058 2.484 ( -1.156 2.041 -4.360) 4.951 2.696 ( 1.640 0.575 1.987) 2.640 2.840 ( -2.842 -3.287 -0.801) 4.418 3.110 ( 4.285 5.702 -1.382) 7.265 3.303 ( -4.077 -0.045 2.205) 4.636 3.348 ( 1.835 5.140 -0.937) 5.538 3.363 ( -5.826 -0.044 1.889) 6.124 3.433 ( -1.476 0.642 3.864) 4.186 3.660 ( -2.538 -3.902 -5.951) 7.556 3.672 ( 3.054 -2.453 1.636) 4.244 3.756 ( -0.524 -4.928 0.860) 5.030 3.855 ( -1.234 3.784 -7.731) 8.695 3.987 ( 0.725 1.789 -1.202) 2.274 4.226 ( 3.605 -4.042 -1.820) 5.714 4.262 ( -7.700 1.223 3.229) 8.439 4.331 ( -2.026 -0.896 -1.313) 2.575 4.486 ( 2.347 4.581 2.528) 5.734 4.617 ( 2.820 -6.894 0.915) 7.504 4.703 ( 1.324 5.566 -0.471) 5.740 4.961 ( 5.345 8.036 4.824) 10.790 5.123 ( 2.167 3.909 0.779) 4.537 5.393 ( 4.382 3.987 3.734) 7.003 5.406 ( -0.056 -4.076 1.495) 4.342 5.693 ( -8.490 -6.338 -4.623) 11.559 5.743 ( -4.401 -3.314 6.747) 8.710 5.821 ( 3.013 -3.744 -13.127) 13.979 6.105 ( 1.006 -2.535 -5.185) 5.858 6.214 ( 0.487 1.665 0.280) 1.757 6.253 ( -1.236 -3.722 -1.039) 4.057 6.282 ( -0.328 1.278 -1.750) 2.192 6.499 ( -4.469 -1.862 -1.080) 4.960 6.539 ( 0.177 -0.370 5.794) 5.808 6.616 ( -0.925 2.078 -0.811) 2.415 6.737 ( -0.437 -0.967 -1.705) 2.008 6.820 ( 0.870 -0.377 0.139) 0.959 6.935 ( 1.286 1.739 2.682) 3.446 7.110 ( -0.328 1.305 6.096) 6.242 7.176 ( -2.801 2.468 3.790) 5.320 7.254 ( 0.219 0.182 0.260) 0.385 7.380 ( 0.320 -2.178 -2.908) 3.647 7.449 ( -1.374 -6.898 2.821) 7.578 7.567 ( -3.464 0.936 0.146) 3.592 7.581 ( 2.992 0.722 2.619) 4.041 7.699 ( -4.341 -2.387 4.846) 6.930 7.868 ( 3.242 -3.024 -3.167) 5.448 7.905 ( 0.194 -4.090 0.191) 4.099 8.029 ( 1.683 0.060 -6.402) 6.620 8.125 ( -2.196 3.520 -6.826) 7.988 8.345 ( -0.373 3.134 3.656) 4.830 8.383 ( -2.303 -1.480 -1.443) 3.095 8.508 ( 1.161 -0.100 -0.836) 1.434 8.592 ( -1.797 0.492 1.289) 2.265 8.695 ( -0.331 0.246 -1.432) 1.490 8.742 ( 2.585 1.561 1.107) 3.217 8.864 ( -1.807 0.207 -1.044) 2.097 8.938 ( 2.504 1.904 -2.385) 3.947 8.957 ( -3.804 0.089 1.522) 4.098 9.557 ( 2.002 -2.031 -0.523) 2.899 9.568 ( 0.237 3.320 3.268) 4.665 9.942 ( 1.533 4.042 -2.337) 4.914 10.107 ( 1.924 -3.643 -0.668) 4.174 10.199 ( -1.594 1.733 -0.335) 2.378 10.426 ( 3.492 0.517 2.138) 4.127 10.964 ( 0.053 -0.999 3.036) 3.197 12.052 ( -0.055 -0.798 -0.227) 0.832 12.072 ( -2.005 -1.595 1.651) 3.048 12.375 ( 1.674 2.608 -0.799) 3.200 12.415 ( -0.949 -1.371 -1.426) 2.195 12.871 ( 2.978 2.755 -1.094) 4.202 13.628 ( -2.519 -1.692 0.294) 3.049 14.392 ( 1.379 0.429 0.357) 1.487 14.485 ( 1.426 0.735 0.570) 1.702 ======================= Grid point 187 (50/73) ======================= q-point: (-0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.971 ( -8.463 -6.957 1.833) 11.108 2.052 ( 1.564 2.114 -7.385) 7.839 2.344 ( -8.513 -9.498 4.324) 13.468 2.407 ( -1.993 2.158 -4.201) 5.126 2.724 ( -1.492 -1.308 0.959) 2.203 2.814 ( 4.273 0.411 1.011) 4.410 3.118 ( -6.654 -2.433 -2.916) 7.662 3.255 ( -0.907 5.300 5.357) 7.591 3.349 ( 1.657 3.079 3.126) 4.690 3.361 ( -0.255 -2.199 -1.084) 2.465 3.484 ( -2.989 4.273 2.688) 5.866 3.562 ( -1.268 -1.322 -0.662) 1.948 3.727 ( 3.024 1.134 -1.937) 3.766 3.773 ( 7.827 -1.164 -1.395) 8.035 3.878 ( -1.291 5.525 -9.683) 11.223 4.007 ( 0.842 -0.064 -3.546) 3.645 4.143 ( -6.286 2.955 5.376) 8.784 4.286 ( 1.258 -5.322 1.174) 5.593 4.328 ( 5.434 -0.449 -1.761) 5.730 4.546 ( 4.197 -2.243 -1.768) 5.076 4.598 ( 0.822 2.511 1.314) 2.951 4.795 ( 1.361 2.329 -7.581) 8.047 4.922 ( -10.623 -0.936 6.800) 12.647 5.239 ( -4.273 -3.711 -2.682) 6.263 5.356 ( 2.846 5.065 5.426) 7.949 5.388 ( -6.129 -3.637 3.253) 7.834 5.581 ( 0.249 -8.868 6.109) 10.772 5.628 ( 3.164 0.706 -0.996) 3.391 5.879 ( -0.290 8.614 -5.036) 9.982 6.062 ( 0.290 -6.179 -0.408) 6.200 6.212 ( -1.151 2.463 0.739) 2.817 6.260 ( -1.494 0.343 -2.778) 3.173 6.356 ( 11.990 -4.461 -7.533) 14.846 6.449 ( -0.105 1.332 2.539) 2.870 6.594 ( 3.372 2.082 -0.061) 3.963 6.647 ( 1.782 3.137 -0.542) 3.648 6.725 ( -1.120 1.903 -2.097) 3.045 6.819 ( -1.200 -1.808 0.640) 2.262 6.945 ( 1.287 0.445 2.011) 2.429 7.135 ( 1.845 1.070 4.565) 5.038 7.225 ( -2.725 3.235 0.262) 4.238 7.256 ( 3.555 4.825 0.586) 6.022 7.348 ( -0.644 -4.661 -4.456) 6.480 7.439 ( 5.543 -0.975 6.588) 8.665 7.540 ( -1.967 -0.247 3.565) 4.079 7.588 ( -0.694 -0.152 1.748) 1.887 7.669 ( 3.392 -1.864 3.574) 5.268 7.851 ( -1.636 -3.672 1.402) 4.258 7.900 ( 2.436 -0.786 -2.259) 3.414 8.044 ( 1.304 -4.333 -4.896) 6.667 8.118 ( -3.187 5.641 -6.770) 9.371 8.339 ( -0.819 2.304 2.255) 3.326 8.407 ( 2.238 2.457 -1.694) 3.731 8.518 ( -0.016 0.020 -1.229) 1.229 8.609 ( 1.248 3.759 -0.644) 4.013 8.653 ( -1.562 -3.942 1.375) 4.457 8.785 ( -0.898 0.364 -1.410) 1.711 8.846 ( -0.267 0.740 0.436) 0.900 8.902 ( -1.957 0.718 0.407) 2.124 8.996 ( 1.575 2.139 -1.978) 3.312 9.539 ( 0.641 -5.473 1.956) 5.847 9.583 ( -3.441 4.484 1.215) 5.782 9.934 ( -3.224 -2.505 -2.233) 4.654 10.085 ( -3.231 2.819 1.384) 4.506 10.219 ( 3.610 -2.586 -1.941) 4.846 10.436 ( -1.580 -1.904 1.358) 2.822 10.966 ( 1.013 -0.331 2.925) 3.114 12.041 ( 0.305 -0.683 1.137) 1.362 12.071 ( 1.545 0.821 1.202) 2.122 12.373 ( -2.160 -1.692 -0.662) 2.823 12.419 ( 0.577 2.705 -1.787) 3.293 12.873 ( -3.221 -2.029 -1.188) 3.988 13.628 ( 2.729 1.323 0.299) 3.047 14.397 ( -0.741 -0.460 -0.116) 0.879 14.481 ( -1.592 -1.248 0.931) 2.227 ======================= Grid point 188 (51/73) ======================= q-point: (-0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -12.097 -10.351 5.782) 16.939 2.033 ( -8.676 -10.814 2.121) 14.026 2.072 ( -6.238 -4.665 -3.634) 8.595 2.265 ( -13.814 0.273 -7.450) 15.697 2.715 ( 1.052 -0.214 1.135) 1.562 2.832 ( -6.012 -1.516 3.833) 7.289 3.037 ( -0.134 1.748 -4.440) 4.773 3.271 ( -1.135 1.265 3.915) 4.268 3.321 ( -0.794 -3.864 -0.866) 4.039 3.395 ( 1.665 -0.975 -0.073) 1.930 3.461 ( -1.229 0.138 -1.542) 1.977 3.581 ( 2.878 1.290 5.749) 6.558 3.759 ( -0.811 2.036 -4.140) 4.684 3.830 ( -2.097 -2.466 -2.344) 3.996 3.942 ( 0.821 7.938 -4.492) 9.157 4.097 ( 2.319 1.175 1.036) 2.799 4.119 ( 4.537 1.346 1.312) 4.911 4.173 ( -7.415 -1.776 5.277) 9.272 4.421 ( 4.341 3.848 0.165) 5.804 4.581 ( 7.440 -6.592 2.000) 10.139 4.683 ( -3.995 1.473 -3.643) 5.604 4.710 ( -6.171 -0.588 -0.120) 6.200 4.851 ( 1.361 6.417 -8.964) 11.108 5.031 ( -4.169 -7.757 -6.811) 11.133 5.205 ( -8.047 -7.751 0.340) 11.178 5.454 ( 0.675 -2.504 1.580) 3.037 5.562 ( 5.685 -0.065 4.330) 7.146 5.750 ( 0.365 5.475 8.990) 10.532 5.925 ( 1.995 3.722 -0.950) 4.328 6.100 ( 4.955 3.061 1.796) 6.095 6.212 ( -3.394 -0.977 -3.848) 5.224 6.234 ( 1.237 4.010 1.489) 4.453 6.454 ( -0.276 -0.176 2.868) 2.887 6.535 ( 13.309 -7.162 -4.012) 15.637 6.645 ( -0.502 1.547 0.278) 1.649 6.666 ( -1.342 3.501 -2.110) 4.303 6.772 ( 0.918 -0.508 3.132) 3.303 6.832 ( 6.270 5.489 -4.708) 9.572 6.996 ( 1.534 2.791 -1.469) 3.507 7.154 ( -2.002 -1.239 1.925) 3.042 7.174 ( 0.256 -1.852 6.919) 7.167 7.317 ( 1.970 -1.910 0.192) 2.751 7.409 ( 3.262 4.042 -6.452) 8.283 7.505 ( 3.298 1.641 3.624) 5.167 7.546 ( 6.386 0.004 0.374) 6.397 7.593 ( -2.712 0.934 -1.155) 3.092 7.763 ( 7.029 4.683 4.029) 9.358 7.803 ( 0.260 -3.123 5.007) 5.907 7.882 ( -2.711 -3.351 0.281) 4.320 8.047 ( 4.501 -2.756 -3.272) 6.210 8.127 ( -1.283 4.621 -5.547) 7.333 8.337 ( -3.932 2.514 -0.578) 4.703 8.480 ( 3.093 2.487 -1.208) 4.149 8.534 ( 2.209 1.794 -2.379) 3.709 8.591 ( -1.725 -3.735 0.897) 4.210 8.672 ( 1.539 1.842 -1.384) 2.771 8.734 ( -1.730 -1.364 3.442) 4.086 8.827 ( -2.915 1.040 -2.651) 4.075 8.938 ( 2.765 3.089 -1.542) 4.423 9.032 ( 0.830 1.566 -0.641) 1.884 9.482 ( -0.766 -6.049 1.538) 6.288 9.537 ( -5.859 2.172 1.632) 6.458 9.826 ( -5.675 -3.329 -2.430) 7.013 10.031 ( -5.510 0.066 1.985) 5.857 10.223 ( -1.806 -5.776 0.026) 6.052 10.382 ( -0.002 -0.319 -0.430) 0.535 10.991 ( 2.047 0.379 3.333) 3.930 12.060 ( 1.990 0.545 0.912) 2.256 12.124 ( 3.158 2.006 2.714) 4.622 12.318 ( -2.445 -1.579 -0.192) 2.917 12.442 ( -0.769 2.334 -3.381) 4.180 12.754 ( -6.182 -4.664 -0.840) 7.789 13.718 ( 4.958 2.620 -0.105) 5.609 14.361 ( -2.580 -1.248 -0.426) 2.898 14.411 ( -4.252 -2.984 1.020) 5.294 ======================= Grid point 189 (52/73) ======================= q-point: (-0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -9.499 -7.497 14.556) 18.930 1.700 ( -10.383 -16.675 18.923) 27.275 1.917 ( -8.826 -6.131 -15.518) 18.876 2.090 ( -10.124 4.572 -17.632) 20.840 2.574 ( -17.419 -4.034 13.390) 22.338 2.737 ( -0.879 -1.196 -0.505) 1.568 3.100 ( 2.970 3.540 -0.676) 4.670 3.249 ( -1.559 -1.309 -2.879) 3.526 3.293 ( 3.771 -4.750 -2.298) 6.486 3.358 ( -4.769 -3.361 -0.315) 5.842 3.432 ( 0.995 -5.296 2.093) 5.781 3.645 ( -4.043 4.783 0.294) 6.270 3.700 ( -3.304 2.618 -3.214) 5.301 3.800 ( -1.425 -0.879 7.079) 7.274 3.894 ( -2.038 -6.233 0.164) 6.560 4.087 ( -0.301 6.599 -0.182) 6.609 4.142 ( 0.496 0.214 -5.304) 5.331 4.299 ( 7.314 1.910 -4.722) 8.913 4.478 ( -4.887 -5.175 -1.937) 7.376 4.537 ( -0.987 5.794 -0.986) 5.959 4.585 ( 2.326 -3.096 -0.609) 3.920 4.778 ( 1.139 7.282 0.991) 7.436 4.974 ( 2.771 -7.378 -0.943) 7.937 4.994 ( 2.498 8.150 -4.264) 9.531 5.018 ( -3.172 -2.866 -4.371) 6.114 5.395 ( 0.301 -7.267 0.127) 7.274 5.653 ( -3.190 5.947 3.075) 7.416 5.773 ( 4.579 -3.136 2.042) 5.913 5.984 ( 2.391 -0.670 5.927) 6.426 6.132 ( -0.383 -0.117 -3.374) 3.398 6.259 ( 1.730 8.686 -1.105) 8.926 6.339 ( 6.768 1.277 4.911) 8.458 6.430 ( -1.671 3.994 9.129) 10.104 6.607 ( 4.210 -7.027 3.880) 9.064 6.653 ( 1.191 -0.368 0.941) 1.562 6.715 ( 2.733 2.599 -5.080) 6.327 6.818 ( 3.308 2.064 0.121) 3.901 6.923 ( -3.497 4.938 -1.732) 6.294 7.065 ( 6.143 1.468 -9.645) 11.529 7.119 ( -2.770 -3.887 7.913) 9.241 7.183 ( 4.119 1.853 0.474) 4.541 7.317 ( 2.062 -4.741 3.357) 6.165 7.441 ( -3.983 0.988 -10.282) 11.071 7.520 ( -2.167 1.624 0.656) 2.787 7.612 ( 5.014 0.492 -2.593) 5.666 7.698 ( -0.747 -4.319 5.930) 7.374 7.751 ( 6.444 4.563 3.279) 8.550 7.824 ( -1.774 -1.098 -3.893) 4.417 7.955 ( 7.467 6.729 4.752) 11.119 8.135 ( 4.278 0.535 -2.639) 5.055 8.161 ( 4.035 2.525 -2.282) 5.278 8.288 ( -1.742 0.873 -2.569) 3.225 8.479 ( -6.750 -0.917 1.090) 6.898 8.539 ( 2.768 -2.684 1.594) 4.172 8.616 ( -3.033 1.023 -2.741) 4.214 8.634 ( 1.420 -2.206 -3.972) 4.761 8.775 ( 3.804 3.229 1.780) 5.298 8.834 ( 2.417 4.536 -2.308) 5.634 9.020 ( 3.057 3.466 -1.480) 4.853 9.058 ( 0.891 1.051 0.788) 1.587 9.407 ( -1.383 -5.722 0.503) 5.908 9.438 ( -6.653 -0.636 1.612) 6.875 9.702 ( -6.044 -1.893 -1.043) 6.418 9.903 ( -8.177 -3.106 2.058) 8.986 10.032 ( -10.176 -9.416 1.186) 13.914 10.458 ( 5.633 2.985 -0.888) 6.437 11.039 ( 3.067 0.915 3.402) 4.671 12.112 ( 2.991 1.534 0.442) 3.391 12.210 ( 4.268 2.974 4.718) 7.023 12.268 ( -1.846 -1.194 0.021) 2.199 12.440 ( -1.398 1.233 -5.018) 5.353 12.611 ( -5.517 -4.202 -0.319) 6.942 13.812 ( 3.237 1.628 -0.675) 3.686 14.281 ( -5.593 -3.109 -0.077) 6.400 14.310 ( -3.254 -2.209 0.442) 3.958 ======================= Grid point 190 (53/73) ======================= q-point: (-0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.262 ( -5.484 -0.829 24.490) 25.110 1.419 ( -7.049 -11.712 24.399) 27.967 1.778 ( 0.610 -4.867 -18.842) 19.470 1.955 ( -10.375 2.261 -20.204) 22.825 2.228 ( -16.811 -5.643 27.554) 32.767 2.686 ( -2.029 -2.589 -11.836) 12.284 3.196 ( 4.091 2.328 3.286) 5.740 3.215 ( -0.883 1.576 -1.181) 2.158 3.231 ( -4.521 -2.690 0.205) 5.265 3.356 ( 6.697 -2.624 -3.648) 8.065 3.399 ( 2.334 -5.817 1.984) 6.574 3.549 ( -9.521 2.729 -0.837) 9.939 3.604 ( -8.886 1.736 -1.377) 9.158 3.806 ( -0.994 -3.711 -7.210) 8.169 3.894 ( 4.299 0.452 2.555) 5.021 4.114 ( -4.158 -0.083 -3.168) 5.228 4.156 ( 9.264 -2.004 -1.821) 9.652 4.342 ( -3.966 6.141 -1.839) 7.538 4.473 ( -0.156 3.555 -0.363) 3.577 4.559 ( 3.120 -3.475 -3.161) 5.639 4.639 ( 1.281 1.435 0.744) 2.063 4.702 ( -3.978 -3.973 -3.869) 6.825 4.975 ( 0.318 2.752 -2.333) 3.622 5.060 ( 3.084 2.200 4.082) 5.569 5.106 ( 2.687 1.538 -3.230) 4.474 5.363 ( 2.995 -2.480 -1.234) 4.079 5.621 ( -4.136 3.183 1.647) 5.472 5.722 ( -4.161 -6.838 -4.038) 8.966 6.071 ( 6.635 1.985 7.898) 10.505 6.205 ( 6.013 2.549 -1.273) 6.654 6.328 ( -0.848 5.291 7.702) 9.382 6.360 ( 1.555 -2.462 6.064) 6.727 6.515 ( -0.733 3.491 11.183) 11.738 6.569 ( -2.416 -4.028 8.694) 9.882 6.718 ( 6.927 2.697 -2.557) 7.860 6.781 ( 2.639 2.393 -5.394) 6.464 6.855 ( -0.048 0.525 0.096) 0.536 6.948 ( 1.813 2.818 -7.182) 7.925 7.034 ( -1.633 -2.632 7.691) 8.291 7.145 ( 1.186 -0.449 -8.035) 8.135 7.213 ( -3.722 -3.719 -0.718) 5.310 7.335 ( 3.125 1.777 -3.626) 5.106 7.359 ( -1.710 0.070 -4.718) 5.019 7.537 ( -0.850 2.717 -0.663) 2.923 7.567 ( -3.817 -4.133 3.825) 6.803 7.621 ( -2.203 -4.719 -0.143) 5.210 7.801 ( 0.858 0.737 -1.345) 1.757 7.983 ( 8.656 6.184 -0.431) 10.647 8.111 ( 4.632 4.950 2.212) 7.131 8.161 ( 0.724 0.218 -0.642) 0.992 8.245 ( -1.167 -3.135 -1.907) 3.851 8.333 ( 3.530 5.061 -4.683) 7.746 8.404 ( 3.041 -1.871 0.773) 3.653 8.482 ( -6.263 -1.714 -2.483) 6.952 8.557 ( 1.023 -1.339 0.737) 1.839 8.636 ( -2.777 -0.621 -2.898) 4.062 8.921 ( 7.802 4.587 0.747) 9.081 8.961 ( 6.158 4.751 -0.612) 7.802 9.064 ( -0.500 1.762 2.722) 3.281 9.109 ( 2.954 1.109 -3.033) 4.376 9.326 ( -3.370 -2.120 1.875) 4.401 9.343 ( -1.592 -2.730 -0.749) 3.248 9.603 ( -4.415 -0.170 1.128) 4.560 9.714 ( -9.959 -3.914 2.744) 11.047 9.761 ( -10.312 -9.660 1.371) 14.196 10.580 ( 4.753 2.749 -1.027) 5.586 11.108 ( 3.528 1.493 0.813) 3.917 12.181 ( 3.153 1.888 0.224) 3.682 12.237 ( -0.936 -0.439 0.080) 1.036 12.299 ( 2.295 1.602 4.684) 5.456 12.435 ( 0.657 0.823 -3.658) 3.806 12.506 ( -3.403 -2.150 0.054) 4.026 13.830 ( -1.590 -1.090 -1.139) 2.239 14.169 ( -3.466 -2.030 0.189) 4.022 14.255 ( -1.655 -0.982 0.362) 1.959 ======================= Grid point 192 (54/73) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.402 ( 4.875 3.559 21.821) 22.640 1.461 ( 3.995 14.090 18.551) 23.635 1.850 ( 4.714 9.282 -17.404) 20.281 2.175 ( 8.705 10.107 -17.994) 22.399 2.555 ( 11.107 16.410 14.871) 24.775 2.716 ( 1.334 2.739 -6.329) 7.024 3.126 ( -3.960 -3.132 1.668) 5.317 3.232 ( -2.644 -0.554 -1.138) 2.932 3.245 ( 3.136 -1.533 2.858) 4.511 3.326 ( 4.600 4.675 0.267) 6.564 3.351 ( -1.601 2.185 -0.592) 2.773 3.708 ( -3.344 5.086 -7.891) 9.966 3.735 ( 4.522 -0.359 0.540) 4.568 3.787 ( 0.718 4.211 7.041) 8.235 3.834 ( 0.741 -6.136 2.355) 6.614 4.052 ( -2.261 2.399 1.136) 3.487 4.186 ( 1.515 9.189 -13.083) 16.059 4.367 ( 3.327 -9.874 -2.675) 10.757 4.433 ( -4.784 -4.218 -2.307) 6.783 4.514 ( -4.555 0.401 0.007) 4.573 4.650 ( 5.446 0.552 0.367) 5.486 4.806 ( 0.716 7.697 -1.828) 7.944 4.896 ( -2.556 -6.456 -2.886) 7.520 5.001 ( 1.220 -3.676 -2.811) 4.786 5.093 ( -6.754 2.081 -0.866) 7.120 5.347 ( 6.509 -2.478 2.530) 7.410 5.683 ( -5.756 -0.306 -0.633) 5.799 5.752 ( 6.441 3.071 0.830) 7.184 5.992 ( 0.272 -2.629 6.370) 6.897 6.109 ( -3.787 -4.938 1.707) 6.453 6.280 ( -4.928 -0.893 -3.176) 5.930 6.388 ( 1.916 1.122 9.357) 9.617 6.500 ( -5.501 -4.886 1.326) 7.476 6.609 ( 7.390 -8.450 7.058) 13.260 6.633 ( -1.446 0.042 -0.597) 1.564 6.751 ( -0.100 -2.057 -3.081) 3.706 6.829 ( -1.371 -1.591 0.438) 2.146 6.908 ( -6.913 3.589 -2.247) 8.106 7.001 ( -5.839 2.137 7.226) 9.533 7.145 ( 3.359 -3.316 -3.687) 5.989 7.234 ( -0.462 0.176 1.931) 1.993 7.259 ( 0.947 -3.427 -3.584) 5.048 7.463 ( 4.369 3.166 -8.396) 9.980 7.513 ( -5.014 -0.564 -1.850) 5.374 7.581 ( -0.327 -2.965 3.323) 4.465 7.630 ( -1.116 1.282 5.983) 6.219 7.803 ( 1.655 -2.253 -3.135) 4.200 7.897 ( 1.294 -6.445 0.499) 6.593 8.055 ( -1.020 -4.433 0.398) 4.567 8.084 ( -8.127 -4.692 -1.224) 9.463 8.189 ( -2.139 -1.996 -0.499) 2.968 8.332 ( 3.770 -0.266 -5.153) 6.390 8.445 ( -0.109 3.066 1.196) 3.293 8.501 ( 2.248 3.965 0.886) 4.643 8.587 ( -0.082 0.575 -1.220) 1.351 8.658 ( -0.084 1.452 -2.995) 3.330 8.793 ( -6.245 -7.184 2.623) 9.873 8.861 ( -2.028 -3.312 -2.992) 4.902 9.054 ( -2.609 -1.718 -1.020) 3.286 9.101 ( 1.719 -1.625 -2.207) 3.235 9.350 ( 2.083 0.430 1.427) 2.561 9.414 ( 2.813 6.934 1.345) 7.602 9.717 ( 3.945 5.977 -2.937) 7.741 9.851 ( 4.151 8.777 1.348) 9.802 9.933 ( 7.199 11.136 4.458) 13.989 10.487 ( -3.824 -6.100 -0.507) 7.218 11.042 ( -2.457 -3.034 4.340) 5.838 12.131 ( -1.575 -3.154 0.208) 3.531 12.241 ( -0.344 -2.707 1.677) 3.203 12.292 ( 1.498 -1.131 2.519) 3.142 12.420 ( -1.946 2.723 -5.767) 6.668 12.574 ( 3.424 4.489 -0.189) 5.649 13.824 ( -1.263 -2.083 -0.591) 2.506 14.245 ( 2.828 5.718 0.489) 6.398 14.292 ( 1.938 2.823 0.150) 3.427 ======================= Grid point 193 (55/73) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 8.835 9.356 11.672) 17.373 1.757 ( 14.448 10.661 12.491) 21.873 2.029 ( 5.477 7.844 -12.701) 15.901 2.402 ( 5.985 10.630 -12.800) 17.682 2.724 ( -1.049 -0.632 1.121) 1.661 2.825 ( 5.862 8.469 -1.335) 10.386 3.021 ( -3.247 -2.882 -1.610) 4.630 3.254 ( 1.956 2.327 0.538) 3.087 3.311 ( 3.898 -1.398 3.951) 5.724 3.392 ( 5.246 2.535 -3.346) 6.719 3.445 ( 4.068 0.737 2.835) 5.013 3.605 ( -3.768 -2.788 -4.266) 6.338 3.703 ( -2.045 -4.936 4.438) 6.945 3.809 ( -2.735 2.712 -2.800) 4.762 3.869 ( -0.930 3.928 1.944) 4.480 4.106 ( 0.921 10.456 10.722) 15.005 4.231 ( -6.820 -9.447 -5.536) 12.900 4.281 ( -0.714 -4.265 0.575) 4.362 4.384 ( 3.378 8.475 -9.685) 13.305 4.528 ( 1.866 -5.889 1.499) 6.357 4.665 ( 3.463 -5.573 -6.366) 9.142 4.727 ( -3.297 6.432 0.400) 7.239 4.880 ( -11.881 0.230 0.605) 11.898 5.030 ( 3.602 4.685 -3.658) 6.950 5.097 ( 6.730 6.378 1.307) 9.364 5.470 ( 10.741 -7.190 1.809) 13.051 5.536 ( -5.680 -5.569 0.551) 7.974 5.853 ( 2.065 2.646 -2.731) 4.327 6.003 ( -4.678 -3.616 -0.159) 5.915 6.051 ( 5.467 1.333 2.455) 6.139 6.166 ( -7.667 -2.614 -1.639) 8.264 6.310 ( -4.190 -3.504 -1.084) 5.569 6.469 ( 2.981 -2.467 6.232) 7.335 6.548 ( -1.751 -3.775 -1.027) 4.286 6.641 ( -1.249 -0.779 -4.286) 4.531 6.733 ( -7.930 -2.610 0.918) 8.399 6.770 ( -2.130 0.894 6.382) 6.787 6.854 ( 2.192 1.042 7.998) 8.358 6.934 ( -5.396 3.354 -1.929) 6.640 7.127 ( -1.253 -4.825 8.256) 9.644 7.212 ( -1.234 1.513 -2.973) 3.557 7.296 ( 2.999 -1.933 -0.670) 3.630 7.423 ( -1.947 -3.761 -4.085) 5.884 7.491 ( -4.108 -2.537 0.849) 4.903 7.500 ( -3.114 -6.340 3.619) 7.937 7.607 ( 6.625 -5.416 -6.097) 10.506 7.791 ( 0.388 -2.495 2.294) 3.411 7.891 ( -4.001 -3.046 2.650) 5.685 7.926 ( -3.574 -0.901 1.920) 4.156 8.021 ( -0.569 -1.155 -3.136) 3.390 8.154 ( -1.084 3.031 -5.121) 6.049 8.390 ( 0.898 1.191 -4.956) 5.176 8.446 ( 1.177 -1.655 -0.698) 2.148 8.510 ( -6.140 -1.135 1.140) 6.347 8.614 ( 2.296 3.764 4.230) 6.110 8.657 ( 1.700 -3.182 1.059) 3.760 8.695 ( -1.151 1.204 -1.771) 2.431 8.849 ( 1.007 1.950 -4.671) 5.161 8.983 ( -3.483 -1.807 -1.775) 4.306 9.085 ( -2.682 0.356 -1.662) 3.175 9.406 ( 5.068 -2.315 2.615) 6.155 9.528 ( 2.580 7.002 -0.046) 7.462 9.844 ( 4.031 7.070 -4.775) 9.436 9.979 ( 3.115 4.106 0.820) 5.219 10.157 ( 8.519 7.012 4.416) 11.885 10.370 ( -3.628 -4.097 0.553) 5.500 10.987 ( -1.476 -1.581 5.109) 5.548 12.079 ( -1.383 -2.445 0.249) 2.820 12.169 ( -2.749 -4.677 2.240) 5.869 12.330 ( 1.354 3.004 -0.353) 3.314 12.431 ( -0.729 3.193 -4.524) 5.585 12.692 ( 5.813 3.685 -0.638) 6.912 13.751 ( -3.459 -4.193 -0.006) 5.435 14.328 ( 1.883 3.680 1.016) 4.257 14.381 ( 4.170 3.568 0.060) 5.488 ======================= Grid point 194 (56/73) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 9.813 9.764 4.597) 14.587 2.091 ( 13.724 6.936 7.779) 17.233 2.147 ( 1.609 5.269 -10.575) 11.924 2.525 ( -1.152 3.517 -3.636) 5.188 2.694 ( 0.248 -0.064 0.494) 0.557 2.857 ( -3.018 -2.545 0.357) 3.964 3.089 ( 6.009 7.878 -4.955) 11.078 3.315 ( 3.089 2.139 -1.792) 4.163 3.343 ( 2.421 -2.053 -0.848) 3.285 3.381 ( -4.734 -2.801 1.788) 5.784 3.489 ( 1.729 -1.589 -7.129) 7.506 3.592 ( 0.141 -4.267 -1.107) 4.410 3.642 ( 1.976 -2.009 3.626) 4.592 3.750 ( -6.282 1.391 1.448) 6.595 3.895 ( 0.966 1.290 -5.077) 5.326 4.031 ( -5.113 -0.985 2.842) 5.932 4.155 ( -2.592 -2.732 -4.237) 5.669 4.277 ( 2.151 -7.494 1.595) 7.958 4.436 ( -1.692 -3.896 5.997) 7.349 4.482 ( 2.697 8.254 -4.788) 9.916 4.645 ( -10.794 2.301 3.024) 11.443 4.770 ( -2.212 6.570 -0.437) 6.946 4.917 ( 12.850 12.542 5.371) 18.743 5.113 ( 2.387 4.236 -6.730) 8.303 5.306 ( 8.444 5.733 3.175) 10.689 5.363 ( -2.250 -8.705 4.315) 9.973 5.599 ( 9.869 -9.820 -3.175) 14.279 5.792 ( -11.019 -9.014 -7.269) 15.985 5.878 ( -4.410 6.701 -2.177) 8.312 6.085 ( 0.589 -2.313 1.592) 2.869 6.151 ( 3.960 -0.408 0.678) 4.038 6.238 ( -2.123 -3.396 -2.508) 4.725 6.420 ( -7.086 0.267 3.606) 7.955 6.493 ( -1.405 0.126 2.427) 2.807 6.573 ( -3.171 -4.171 -0.496) 5.263 6.662 ( -0.923 1.342 0.151) 1.636 6.729 ( -2.268 -0.359 -1.670) 2.839 6.854 ( -4.476 0.493 1.122) 4.641 6.924 ( 2.874 2.927 4.791) 6.307 7.100 ( 2.955 -1.780 10.400) 10.957 7.215 ( -0.082 0.524 2.225) 2.287 7.258 ( -4.021 -1.983 -1.778) 4.823 7.338 ( -1.244 -7.560 -5.137) 9.224 7.398 ( -1.278 -5.009 1.621) 5.418 7.489 ( 5.005 -1.133 3.696) 6.324 7.644 ( 0.934 -3.191 -4.673) 5.735 7.775 ( 1.527 -5.208 5.047) 7.411 7.812 ( -7.170 -1.474 5.345) 9.063 7.836 ( -0.690 0.738 -0.692) 1.225 8.022 ( 0.562 1.816 -6.566) 6.836 8.185 ( -0.267 2.864 -6.291) 6.917 8.388 ( -1.473 0.674 0.976) 1.891 8.397 ( -2.554 -2.903 -2.996) 4.891 8.485 ( 1.465 1.172 0.295) 1.899 8.605 ( -1.163 -1.566 -1.620) 2.535 8.685 ( 1.518 -1.402 3.574) 4.128 8.732 ( 1.475 4.021 -1.491) 4.535 8.904 ( -0.049 1.879 -2.112) 2.827 8.923 ( -0.175 0.249 -2.974) 2.990 9.034 ( -4.138 1.428 -1.113) 4.517 9.455 ( 4.201 -3.996 3.306) 6.674 9.623 ( 0.862 6.633 -1.104) 6.779 9.975 ( 2.930 7.203 -4.888) 9.185 10.023 ( 1.535 -2.089 -0.536) 2.647 10.267 ( -2.984 1.797 1.816) 3.928 10.354 ( 5.711 0.601 3.545) 6.748 10.959 ( -0.574 -0.966 4.467) 4.606 12.044 ( -0.399 -1.497 0.594) 1.659 12.089 ( -2.371 -2.689 1.852) 4.035 12.382 ( 1.354 2.635 -0.915) 3.101 12.444 ( -1.753 3.799 -3.097) 5.206 12.816 ( 5.576 1.172 -1.244) 5.832 13.651 ( -3.335 -3.793 0.441) 5.070 14.385 ( 1.217 2.619 0.761) 2.986 14.463 ( 2.484 1.644 0.564) 3.031 ======================= Grid point 195 (57/73) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 2.655 5.530 -0.369) 6.146 2.099 ( -6.286 -0.438 -4.566) 7.782 2.328 ( 3.344 -0.504 2.292) 4.085 2.470 ( -3.202 1.409 0.085) 3.500 2.737 ( 2.228 3.087 1.988) 4.294 2.773 ( -2.684 -3.728 1.079) 4.719 3.174 ( -2.234 -1.527 -3.824) 4.685 3.307 ( -0.649 2.022 -1.614) 2.667 3.339 ( -0.168 -2.717 -4.289) 5.080 3.386 ( -1.774 1.794 -0.320) 2.543 3.527 ( 4.277 4.176 1.599) 6.188 3.579 ( 1.302 -1.758 -8.421) 8.700 3.638 ( 4.317 -5.065 -0.862) 6.711 3.663 ( -2.444 0.398 5.025) 5.602 3.910 ( 0.009 0.291 -7.799) 7.804 4.043 ( 0.847 4.124 0.991) 4.325 4.110 ( 3.080 -4.895 -1.848) 6.071 4.222 ( 1.215 -6.168 0.828) 6.341 4.363 ( -3.686 -0.127 4.534) 5.845 4.500 ( -3.975 0.917 0.610) 4.125 4.645 ( 1.296 10.190 1.428) 10.371 4.826 ( -0.186 6.263 -4.337) 7.620 5.094 ( -6.433 3.910 -0.639) 7.555 5.205 ( 3.576 -3.183 0.091) 4.788 5.292 ( 2.807 -6.259 3.788) 7.836 5.438 ( 0.687 3.662 2.533) 4.505 5.560 ( -4.219 -8.780 5.253) 11.067 5.622 ( 0.695 3.380 -0.521) 3.490 5.902 ( 2.474 3.860 -4.163) 6.193 6.027 ( -2.777 -3.192 1.369) 4.446 6.173 ( 1.869 -3.440 -1.816) 4.315 6.219 ( 2.245 -1.728 -1.326) 3.128 6.335 ( -4.665 2.349 0.839) 5.290 6.497 ( -3.139 1.718 -0.019) 3.579 6.528 ( 4.948 -0.703 1.718) 5.284 6.622 ( 1.295 -1.446 -3.072) 3.635 6.762 ( 1.245 1.447 -0.504) 1.975 6.828 ( -0.837 1.348 1.530) 2.204 6.958 ( -1.841 2.062 1.656) 3.222 7.130 ( 0.517 0.246 2.269) 2.340 7.206 ( 1.546 -1.823 -1.622) 2.888 7.252 ( 2.505 0.402 -5.955) 6.473 7.300 ( 5.803 -6.656 10.076) 13.398 7.338 ( -1.843 -1.325 2.268) 3.209 7.545 ( 3.107 -4.211 4.928) 7.188 7.629 ( -1.001 -2.397 0.940) 2.763 7.645 ( -6.747 3.971 1.457) 7.964 7.775 ( 3.261 -6.621 8.049) 10.921 7.877 ( 2.331 2.523 -3.186) 4.685 8.028 ( -2.074 -0.719 -8.547) 8.825 8.203 ( -1.769 3.887 -4.633) 6.301 8.347 ( 0.658 -0.149 0.948) 1.164 8.396 ( 1.235 0.847 -1.238) 1.943 8.511 ( 0.228 -0.612 -1.400) 1.545 8.594 ( 0.989 -0.235 -2.429) 2.633 8.668 ( -1.406 -0.674 0.654) 1.691 8.789 ( 1.080 0.776 -0.906) 1.609 8.877 ( -1.176 1.374 -0.765) 1.963 8.947 ( -1.934 0.009 0.172) 1.942 9.009 ( -0.476 3.772 -3.760) 5.347 9.464 ( 2.133 -5.002 3.723) 6.590 9.673 ( -2.071 5.332 -1.159) 5.836 9.978 ( -2.886 -1.318 -2.598) 4.101 10.095 ( 4.355 2.701 -3.153) 6.017 10.215 ( -4.284 0.683 1.782) 4.690 10.421 ( 1.613 -1.186 3.284) 3.846 10.950 ( 0.384 -0.473 4.101) 4.146 12.032 ( -0.107 -0.902 1.557) 1.803 12.055 ( 0.534 -0.411 1.349) 1.508 12.399 ( -1.177 -0.017 -1.441) 1.861 12.463 ( -1.340 5.970 -2.111) 6.472 12.867 ( 0.985 -3.106 -1.704) 3.677 13.600 ( 0.643 -1.142 0.713) 1.492 14.413 ( -0.378 1.575 0.370) 1.661 14.488 ( -0.205 -0.355 0.951) 1.036 ======================= Grid point 197 (58/73) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -14.405 -5.212 3.186) 15.647 2.100 ( -5.224 -0.763 -5.899) 7.917 2.146 ( -9.765 -6.559 5.111) 12.826 2.478 ( -7.507 4.756 -6.630) 11.087 2.686 ( 0.519 -1.883 1.780) 2.643 2.854 ( 4.301 3.148 2.802) 6.022 3.077 ( -5.317 -1.910 -3.051) 6.421 3.311 ( -0.325 -1.204 -0.486) 1.338 3.319 ( -1.467 0.421 -3.241) 3.583 3.374 ( -0.589 0.234 -0.463) 0.785 3.471 ( -1.781 -3.678 -3.019) 5.081 3.587 ( -3.454 1.643 6.677) 7.695 3.693 ( 5.611 -3.711 -2.208) 7.081 3.815 ( 8.818 3.095 -4.324) 10.298 3.960 ( 4.068 5.474 -4.531) 8.188 4.037 ( 0.184 2.098 -2.828) 3.526 4.097 ( -1.372 -5.897 4.188) 7.362 4.294 ( 10.067 -0.857 -0.152) 10.104 4.368 ( 2.106 5.023 -0.733) 5.496 4.431 ( -6.225 -1.046 4.521) 7.765 4.771 ( -3.584 2.660 -2.845) 5.293 4.791 ( -4.482 4.731 -0.952) 6.587 4.976 ( -6.393 -1.729 -7.494) 10.001 5.047 ( -6.352 -0.863 -4.182) 7.654 5.293 ( -9.003 -6.216 1.535) 11.048 5.385 ( 6.837 -7.649 7.864) 12.927 5.445 ( -1.220 -1.757 3.729) 4.299 5.815 ( 4.339 13.015 9.759) 16.836 5.935 ( -0.646 -4.468 -2.581) 5.201 6.054 ( 5.651 7.289 -3.043) 9.712 6.174 ( 1.297 -4.661 -1.296) 5.009 6.252 ( 7.246 -5.951 -2.935) 9.826 6.312 ( -1.033 3.711 2.860) 4.798 6.489 ( -1.067 2.437 1.133) 2.891 6.617 ( 3.984 1.044 -2.597) 4.869 6.715 ( 9.173 1.643 -2.940) 9.772 6.753 ( -2.757 0.930 1.676) 3.357 6.804 ( -3.518 1.563 3.520) 5.216 6.979 ( 3.018 2.268 -0.640) 3.829 7.153 ( 0.916 0.843 0.786) 1.472 7.185 ( -1.252 -4.791 0.033) 4.952 7.287 ( -1.282 -0.959 0.805) 1.792 7.331 ( 9.414 -1.743 -0.683) 9.598 7.389 ( 4.417 0.714 2.193) 4.983 7.503 ( -0.245 -4.653 2.586) 5.329 7.572 ( 1.598 -4.172 3.647) 5.767 7.716 ( 3.759 5.209 1.812) 6.675 7.782 ( 1.583 0.551 9.050) 9.204 7.926 ( -1.102 2.378 -1.958) 3.271 7.976 ( 0.320 -2.362 -5.935) 6.396 8.183 ( -2.156 1.485 -4.249) 4.991 8.406 ( 1.166 2.793 -1.783) 3.513 8.452 ( 3.464 3.545 -1.038) 5.064 8.474 ( -0.902 -4.725 -2.584) 5.460 8.597 ( 0.845 -1.631 -2.191) 2.859 8.671 ( -0.070 2.834 -0.763) 2.936 8.756 ( -2.616 -2.894 1.981) 4.375 8.881 ( -2.862 1.437 -0.018) 3.203 8.930 ( 1.797 1.653 -3.082) 3.932 9.046 ( 0.251 3.149 -2.959) 4.329 9.433 ( 0.122 -5.138 3.416) 6.171 9.647 ( -5.345 2.108 0.020) 5.745 9.907 ( -4.795 -0.106 -4.536) 6.602 10.135 ( -5.710 -0.454 2.248) 6.153 10.174 ( 2.529 0.887 -0.747) 2.782 10.387 ( -2.167 -3.000 2.285) 4.349 10.963 ( 1.442 -0.028 4.150) 4.393 12.035 ( 1.226 0.035 1.597) 2.014 12.087 ( 2.821 0.746 1.906) 3.485 12.362 ( -2.991 0.265 -1.015) 3.170 12.491 ( -1.665 4.196 -3.077) 5.463 12.793 ( -4.094 -5.344 -1.417) 6.880 13.651 ( 4.946 0.984 0.443) 5.062 14.400 ( -2.337 0.552 0.049) 2.402 14.451 ( -3.081 -1.641 1.138) 3.672 ======================= Grid point 198 (59/73) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( -13.178 -3.343 10.383) 17.107 1.784 ( -15.971 -9.639 13.889) 23.258 2.037 ( -8.846 -1.472 -13.208) 15.965 2.338 ( -12.326 5.531 -12.588) 18.466 2.721 ( 1.145 0.676 1.519) 2.018 2.821 ( -10.763 0.021 1.969) 10.941 3.058 ( 4.597 -0.770 -2.018) 5.079 3.262 ( -3.915 -0.530 1.320) 4.165 3.271 ( -2.717 -1.697 0.666) 3.271 3.367 ( -0.382 -0.427 -0.148) 0.591 3.423 ( -2.496 -1.499 -0.721) 3.000 3.609 ( 5.567 0.682 3.107) 6.412 3.739 ( 3.975 -2.250 -0.880) 4.652 3.822 ( -5.084 0.013 -5.314) 7.354 3.972 ( -6.951 -5.196 7.412) 11.413 4.113 ( -0.659 2.293 4.738) 5.305 4.153 ( 7.926 6.673 -8.229) 13.231 4.293 ( -2.904 2.784 3.397) 5.265 4.436 ( 4.709 -0.031 -0.651) 4.754 4.497 ( -8.404 -8.583 -12.822) 17.569 4.555 ( 10.399 4.659 -1.852) 11.545 4.829 ( -4.429 -1.327 -0.480) 4.649 4.907 ( 0.226 1.829 -2.918) 3.452 5.063 ( -4.937 0.075 -7.323) 8.833 5.094 ( -3.971 3.595 3.736) 6.531 5.323 ( 0.189 -4.842 5.639) 7.435 5.573 ( 10.962 -0.884 2.862) 11.364 5.816 ( -5.334 1.748 2.665) 6.214 5.980 ( -0.293 3.349 3.452) 4.819 6.102 ( -0.187 -6.072 -3.430) 6.976 6.219 ( 5.214 3.090 -2.441) 6.534 6.354 ( 5.332 3.218 -1.167) 6.336 6.374 ( 8.029 -2.755 5.251) 9.982 6.494 ( -0.651 3.198 4.622) 5.659 6.650 ( -0.011 -0.703 -2.376) 2.478 6.727 ( -1.103 2.324 -0.277) 2.587 6.793 ( 0.681 1.932 3.063) 3.685 6.899 ( 9.406 -1.245 3.326) 10.054 7.047 ( -1.642 -0.756 -6.699) 6.938 7.098 ( 2.112 -2.502 5.072) 6.037 7.184 ( -0.830 4.722 -1.018) 4.901 7.255 ( -0.395 -2.455 2.243) 3.349 7.454 ( 3.354 1.360 -2.625) 4.471 7.489 ( 5.144 -3.568 -1.522) 6.443 7.530 ( 10.204 -0.080 -0.250) 10.207 7.566 ( 1.717 -3.383 0.935) 3.907 7.755 ( 0.217 -0.034 8.405) 8.408 7.870 ( -1.005 3.500 4.839) 6.056 7.920 ( 4.122 4.686 -1.888) 6.521 8.018 ( 3.906 0.161 -4.682) 6.099 8.178 ( -0.021 0.437 -3.791) 3.816 8.359 ( -4.969 0.076 -3.087) 5.850 8.463 ( 2.620 -2.323 0.521) 3.540 8.555 ( 0.989 3.264 -1.640) 3.784 8.613 ( 2.305 0.688 -2.183) 3.249 8.634 ( -3.043 -3.002 -0.024) 4.274 8.724 ( 1.489 -1.303 1.885) 2.732 8.845 ( -1.780 0.632 -2.611) 3.223 8.994 ( 3.548 1.300 -3.490) 5.144 9.076 ( -0.186 3.092 -1.521) 3.451 9.382 ( -1.038 -3.339 2.509) 4.303 9.547 ( -7.237 -0.628 1.013) 7.335 9.819 ( -6.748 1.732 -4.594) 8.345 10.014 ( -7.527 -2.185 1.705) 8.021 10.128 ( -8.061 -2.253 3.565) 9.098 10.381 ( 4.546 -0.087 0.009) 4.547 10.994 ( 2.400 -0.140 4.507) 5.108 12.072 ( 2.803 0.608 0.904) 3.007 12.157 ( 4.415 1.278 2.993) 5.485 12.315 ( -3.130 0.992 -0.458) 3.316 12.476 ( -2.548 -0.212 -4.933) 5.556 12.670 ( -5.496 -2.325 -0.536) 5.991 13.751 ( 5.410 0.893 -0.050) 5.483 14.350 ( -3.528 -0.877 0.363) 3.654 14.362 ( -5.772 -0.984 0.557) 5.882 ======================= Grid point 203 (60/73) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 7.461 13.915 4.594) 16.444 2.010 ( 7.091 14.291 9.178) 18.405 2.154 ( 3.288 4.424 -10.220) 11.612 2.550 ( 5.336 6.340 -6.228) 10.366 2.677 ( -1.115 -3.724 1.284) 4.094 2.887 ( -2.890 -3.603 1.508) 4.859 3.061 ( 4.907 6.368 -3.228) 8.663 3.296 ( 0.491 3.275 -4.074) 5.250 3.324 ( 0.990 0.766 -2.008) 2.366 3.378 ( 2.310 -2.099 -5.067) 5.951 3.423 ( -1.821 -1.225 0.511) 2.254 3.603 ( 2.095 2.636 2.609) 4.260 3.630 ( -4.991 -3.399 1.443) 6.209 3.831 ( -2.673 -2.567 -7.883) 8.710 3.963 ( -5.895 4.521 4.049) 8.461 4.060 ( -1.692 -6.710 -2.410) 7.328 4.124 ( 3.272 -8.663 -0.131) 9.261 4.241 ( -5.932 -1.544 4.311) 7.494 4.346 ( -0.872 -6.272 1.196) 6.445 4.553 ( 5.048 6.822 -3.884) 9.333 4.765 ( 10.375 12.202 -6.622) 17.332 4.836 ( -3.274 2.501 5.946) 7.234 4.883 ( -1.823 3.697 0.861) 4.211 5.153 ( 1.370 7.282 -9.575) 12.107 5.255 ( 9.072 5.076 1.524) 10.507 5.277 ( -1.471 -7.020 8.727) 11.296 5.423 ( -0.937 -4.035 2.879) 5.045 5.861 ( -4.156 -2.035 -5.575) 7.246 5.974 ( -0.890 -3.138 2.588) 4.164 6.065 ( -1.311 3.104 -5.859) 6.759 6.145 ( -3.691 -0.589 5.059) 6.290 6.205 ( 0.794 -7.030 -2.113) 7.383 6.390 ( 2.777 -3.686 4.510) 6.452 6.534 ( 2.215 -0.267 -0.323) 2.254 6.632 ( -3.426 -1.776 -1.550) 4.159 6.673 ( -5.452 -3.017 0.961) 6.305 6.763 ( -1.533 -2.292 3.841) 4.728 6.876 ( 5.647 2.067 4.406) 7.455 6.976 ( -7.240 -2.405 2.493) 8.026 7.049 ( -2.113 1.493 6.211) 6.728 7.209 ( 1.054 -2.223 -5.206) 5.758 7.291 ( -0.239 0.509 3.142) 3.192 7.300 ( -3.681 -7.612 -4.281) 9.477 7.399 ( -3.570 -2.785 0.766) 4.592 7.453 ( -0.751 -2.159 0.041) 2.287 7.529 ( 2.835 -1.714 1.639) 3.696 7.725 ( -1.222 -3.313 6.744) 7.612 7.864 ( -0.480 -3.289 1.579) 3.680 7.910 ( -2.467 3.148 0.336) 4.013 8.006 ( 2.266 -3.215 -4.845) 6.241 8.192 ( 1.010 1.774 -4.484) 4.927 8.397 ( -1.430 1.069 -0.133) 1.790 8.417 ( -1.411 -0.987 -4.450) 4.771 8.519 ( -3.228 -2.070 0.185) 3.839 8.570 ( 2.326 -1.420 -3.979) 4.822 8.689 ( -0.995 3.514 3.429) 5.009 8.729 ( 2.091 0.491 -0.906) 2.331 8.899 ( 2.436 2.755 -1.262) 3.888 8.938 ( -2.003 -2.240 -3.531) 4.637 9.086 ( -0.644 -0.722 -2.053) 2.269 9.383 ( 0.895 -0.062 3.397) 3.514 9.658 ( 2.726 6.482 -0.689) 7.065 9.931 ( 4.082 1.942 -5.255) 6.931 10.070 ( -1.940 4.827 -1.777) 5.498 10.254 ( 6.824 1.473 4.481) 8.295 10.330 ( -2.431 1.656 2.267) 3.713 10.962 ( -0.866 -1.173 4.909) 5.121 12.038 ( -0.621 -1.579 1.324) 2.152 12.095 ( -1.743 -3.134 2.042) 4.127 12.374 ( 1.978 1.886 -1.110) 2.950 12.520 ( -0.120 5.098 -4.009) 6.487 12.742 ( 3.140 1.893 -1.030) 3.808 13.661 ( -2.810 -4.914 0.509) 5.683 14.399 ( 0.858 3.377 0.786) 3.572 14.440 ( 2.396 2.526 0.622) 3.536 ======================= Grid point 204 (61/73) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( 5.397 10.160 -0.404) 11.512 2.171 ( -0.904 1.641 -2.651) 3.246 2.267 ( 5.780 4.993 1.462) 7.777 2.565 ( -5.362 3.697 2.791) 7.086 2.706 ( 4.435 0.707 -0.180) 4.495 2.792 ( -3.200 -4.071 2.304) 5.668 3.158 ( 1.521 -2.423 -5.765) 6.436 3.325 ( -0.021 -1.555 -6.553) 6.735 3.347 ( -2.474 1.570 -3.568) 4.617 3.379 ( 3.289 3.831 -6.832) 8.496 3.433 ( 5.354 -2.795 -5.467) 8.147 3.534 ( -1.049 -0.741 -0.493) 1.376 3.611 ( -3.090 -3.507 -3.350) 5.751 3.758 ( -3.118 0.713 -1.288) 3.448 3.913 ( -2.504 1.445 2.782) 4.012 4.002 ( 1.335 -3.442 3.317) 4.963 4.113 ( 1.659 -1.243 -1.779) 2.732 4.155 ( -2.421 -2.987 2.739) 4.721 4.288 ( 1.743 -7.773 3.631) 8.754 4.694 ( -3.437 9.565 0.084) 10.164 4.727 ( -3.688 5.270 5.036) 8.169 4.898 ( 0.577 7.406 -4.872) 8.884 5.066 ( 6.520 -1.104 4.884) 8.221 5.162 ( -2.222 -6.651 -0.713) 7.049 5.267 ( 3.137 8.874 -3.671) 10.103 5.413 ( 5.659 -8.246 -4.745) 11.070 5.447 ( 3.765 4.615 -0.107) 5.957 5.698 ( -6.105 2.430 5.422) 8.519 5.985 ( -1.380 3.619 -0.208) 3.879 6.026 ( -4.743 -4.492 7.074) 9.628 6.123 ( 2.904 -1.125 -5.255) 6.108 6.182 ( 0.615 -2.520 -1.124) 2.827 6.414 ( 1.917 0.323 2.208) 2.942 6.465 ( -5.052 -3.164 3.017) 6.681 6.557 ( 0.376 1.341 -1.458) 2.016 6.628 ( -8.037 -5.027 3.695) 10.174 6.703 ( 4.700 -1.698 1.013) 5.099 6.876 ( -3.150 1.964 2.253) 4.342 6.981 ( 3.648 0.234 2.041) 4.187 7.078 ( 3.297 0.831 5.736) 6.668 7.188 ( -0.593 -2.834 -2.358) 3.734 7.201 ( -0.622 -4.034 -7.608) 8.634 7.243 ( -3.027 0.492 -0.630) 3.131 7.358 ( -0.865 -0.514 2.491) 2.687 7.441 ( 2.621 -5.549 1.291) 6.271 7.599 ( 4.158 -0.106 4.870) 6.404 7.668 ( 0.026 -3.714 7.572) 8.434 7.793 ( -5.742 0.672 3.143) 6.580 7.900 ( -1.804 3.570 -4.035) 5.682 8.023 ( 2.346 -3.571 -6.015) 7.378 8.249 ( 1.768 5.368 -4.190) 7.035 8.358 ( -3.919 -0.838 -1.864) 4.419 8.383 ( 0.086 -0.403 0.253) 0.483 8.485 ( 0.911 -3.185 -0.725) 3.391 8.595 ( 0.424 1.106 -4.754) 4.900 8.685 ( -1.331 1.306 1.846) 2.624 8.763 ( 1.869 -1.438 -0.697) 2.460 8.896 ( -0.886 -0.398 -2.557) 2.735 8.966 ( 1.150 2.900 -0.613) 3.180 9.055 ( -1.855 -0.067 -1.877) 2.640 9.396 ( 1.501 -1.900 3.778) 4.487 9.749 ( 0.185 6.578 -1.839) 6.833 9.958 ( 0.841 -4.133 -2.107) 4.714 10.097 ( 0.305 4.506 -7.445) 8.708 10.296 ( -2.819 1.860 3.523) 4.881 10.366 ( 3.730 0.068 4.717) 6.014 10.943 ( -0.213 -0.666 5.142) 5.189 12.025 ( 0.120 -0.461 1.655) 1.722 12.049 ( -0.890 -1.578 1.693) 2.479 12.407 ( 0.419 0.780 -1.460) 1.707 12.564 ( -2.029 7.527 -2.850) 8.300 12.792 ( 3.315 -3.443 -1.893) 5.141 13.586 ( -1.193 -2.746 0.996) 3.155 14.436 ( 0.050 2.521 0.746) 2.629 14.481 ( 0.934 0.201 0.835) 1.269 ======================= Grid point 205 (62/73) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -11.304 -1.214 -0.636) 11.387 2.160 ( -0.184 3.689 -6.401) 7.390 2.258 ( -7.803 -2.967 6.387) 10.511 2.585 ( 0.227 7.577 -0.333) 7.588 2.687 ( -4.468 -4.911 1.747) 6.865 2.791 ( 5.175 1.376 2.897) 6.088 3.132 ( -1.249 -0.867 -5.304) 5.518 3.301 ( 0.220 0.144 -7.515) 7.520 3.346 ( -0.944 1.292 -4.089) 4.391 3.403 ( -2.025 -1.160 -1.534) 2.792 3.456 ( -2.136 -5.112 -8.707) 10.320 3.543 ( 6.664 -2.038 -4.455) 8.271 3.641 ( 4.916 -1.350 -2.161) 5.537 3.722 ( -1.135 5.980 2.845) 6.719 3.935 ( 3.578 2.826 -2.051) 4.999 4.023 ( 3.171 -5.715 4.013) 7.670 4.087 ( -3.358 0.356 -0.377) 3.398 4.147 ( 4.021 0.191 4.912) 6.351 4.282 ( 4.752 -4.236 1.849) 6.629 4.637 ( -7.969 8.610 2.334) 11.961 4.803 ( 1.435 3.650 4.235) 5.772 4.973 ( -3.629 9.297 -1.918) 10.163 5.001 ( -8.323 -9.369 -10.078) 16.081 5.122 ( 6.363 -4.276 5.114) 9.215 5.259 ( -5.110 3.062 -4.132) 7.250 5.385 ( -6.978 -5.320 -0.229) 8.777 5.463 ( 0.705 -2.704 -0.386) 2.821 5.796 ( 4.774 1.758 4.840) 7.022 5.903 ( -0.207 4.452 9.971) 10.922 6.056 ( 2.647 3.388 -1.178) 4.457 6.139 ( -1.348 0.781 -1.891) 2.449 6.146 ( 1.554 -5.743 -2.740) 6.550 6.370 ( -2.839 1.779 2.727) 4.320 6.527 ( 0.820 1.457 0.591) 1.773 6.528 ( 6.039 -1.298 0.556) 6.202 6.608 ( 3.252 2.399 -0.771) 4.114 6.741 ( 2.817 -3.658 2.735) 5.366 6.879 ( -0.521 4.029 2.597) 4.822 6.976 ( -1.085 -3.417 2.444) 4.339 7.108 ( -0.406 -4.283 1.672) 4.616 7.159 ( 2.051 1.737 -4.085) 4.890 7.200 ( 2.614 -2.009 -2.903) 4.392 7.271 ( 2.971 1.724 -1.291) 3.670 7.351 ( 1.340 0.251 2.174) 2.566 7.433 ( 2.694 -4.961 1.956) 5.974 7.566 ( -3.940 -1.500 6.184) 7.485 7.685 ( 2.630 -2.652 7.639) 8.503 7.788 ( 1.216 6.387 1.976) 6.795 7.930 ( 1.669 3.394 -4.367) 5.778 7.985 ( -2.018 -4.088 -4.230) 6.219 8.245 ( -4.707 1.018 -3.671) 6.055 8.373 ( 2.421 0.770 -0.162) 2.546 8.416 ( 3.634 2.426 -3.968) 5.903 8.461 ( 0.628 -3.953 0.222) 4.008 8.588 ( -1.668 0.129 -3.803) 4.155 8.702 ( 0.600 3.245 -0.924) 3.427 8.750 ( -0.444 -3.706 1.168) 3.911 8.903 ( 1.504 0.205 -3.218) 3.558 8.957 ( -3.961 1.170 0.471) 4.157 9.059 ( 1.275 1.174 -2.434) 2.988 9.392 ( 0.419 -1.997 3.892) 4.395 9.757 ( -5.166 2.782 -1.541) 6.066 9.939 ( 0.860 -1.399 -3.128) 3.533 10.127 ( -0.241 -0.443 -7.437) 7.454 10.262 ( -3.933 4.297 4.895) 7.609 10.382 ( -0.255 -2.793 4.074) 4.946 10.944 ( 0.765 -0.189 5.115) 5.175 12.023 ( 0.163 -0.146 1.834) 1.847 12.050 ( 1.847 -0.126 1.646) 2.478 12.403 ( -1.437 0.366 -1.434) 2.063 12.581 ( -3.838 5.000 -2.823) 6.907 12.780 ( 0.253 -4.434 -1.958) 4.853 13.586 ( 2.960 -0.334 1.001) 3.142 14.442 ( -1.664 1.080 0.547) 2.058 14.476 ( -1.096 -0.620 1.013) 1.616 ======================= Grid point 209 (63/73) ======================= q-point: (-0.11 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -6.501 11.300 17.842) 22.098 1.684 ( -7.845 16.229 14.526) 23.150 1.889 ( -2.460 8.013 -9.521) 12.686 1.977 ( -4.375 2.466 -22.621) 23.172 2.445 ( -10.943 13.971 17.390) 24.846 2.741 ( -1.329 1.850 -1.491) 2.723 3.114 ( 2.033 -4.580 0.891) 5.090 3.236 ( 0.429 3.297 -0.252) 3.335 3.307 ( -2.212 3.799 -2.357) 4.988 3.401 ( -3.181 -0.345 -5.771) 6.599 3.449 ( 3.862 5.092 -6.906) 9.409 3.559 ( -5.391 0.043 3.582) 6.472 3.622 ( 1.014 6.643 4.763) 8.236 3.800 ( -1.958 -4.064 8.943) 10.016 3.965 ( 5.867 -0.501 -4.358) 7.325 4.013 ( -3.746 -3.658 -9.107) 10.504 4.205 ( 2.850 3.594 1.196) 4.741 4.296 ( 1.248 2.478 5.197) 5.891 4.394 ( -1.106 -5.186 -4.045) 6.669 4.572 ( -1.086 -3.401 -8.157) 8.904 4.624 ( 0.652 4.004 2.914) 4.995 4.746 ( 4.934 -12.348 4.391) 14.003 4.884 ( 2.930 5.597 -0.021) 6.318 4.984 ( -0.626 2.784 -5.734) 6.405 5.178 ( -6.207 -2.447 -5.328) 8.539 5.418 ( -0.320 3.642 -4.701) 5.955 5.578 ( 1.022 -1.467 6.810) 7.041 5.837 ( -2.641 3.803 -4.229) 6.271 6.029 ( 0.405 -2.791 5.428) 6.117 6.137 ( 1.528 -6.007 -1.511) 6.379 6.199 ( 4.080 -4.480 2.537) 6.569 6.373 ( 3.166 0.559 7.136) 7.827 6.469 ( -3.169 -6.472 7.333) 10.281 6.652 ( -1.530 4.719 6.963) 8.550 6.667 ( 2.275 -3.452 1.381) 4.359 6.702 ( 3.626 -4.368 -5.352) 7.802 6.827 ( 1.342 -0.794 0.321) 1.592 6.879 ( 1.216 -0.801 -5.567) 5.754 7.064 ( 3.513 4.604 6.836) 8.960 7.165 ( -3.030 -4.207 -6.615) 8.405 7.210 ( 3.080 -3.158 4.370) 6.209 7.319 ( 3.129 4.837 -8.004) 9.861 7.391 ( -3.811 -0.570 -0.906) 3.958 7.507 ( 0.442 -1.155 -1.297) 1.792 7.642 ( -0.059 -0.003 -2.502) 2.503 7.710 ( -4.097 5.771 1.424) 7.219 7.775 ( 4.221 -9.817 -3.089) 11.124 7.860 ( -1.861 -0.059 1.403) 2.331 8.008 ( 1.794 -7.528 4.120) 8.767 8.150 ( 0.207 -2.391 -2.974) 3.821 8.194 ( 5.168 -4.037 -3.272) 7.329 8.283 ( 2.519 0.587 -1.049) 2.791 8.430 ( -3.377 -1.626 0.624) 3.800 8.539 ( -1.256 7.681 -0.468) 7.797 8.588 ( 0.135 -1.151 -0.366) 1.215 8.654 ( 0.811 2.555 -4.012) 4.825 8.764 ( 5.944 -5.791 4.177) 9.290 8.863 ( 0.165 -8.042 -2.264) 8.356 9.010 ( 3.384 -1.473 2.917) 4.705 9.083 ( 0.277 -3.015 -0.516) 3.071 9.356 ( 0.073 3.171 0.730) 3.255 9.443 ( -4.848 4.613 -0.915) 6.755 9.679 ( -3.425 5.436 0.607) 6.454 9.838 ( -5.504 8.558 2.486) 10.475 9.986 ( -6.717 12.640 -0.436) 14.321 10.489 ( 3.773 -5.800 -0.734) 6.958 11.057 ( 2.254 -2.514 3.079) 4.569 12.133 ( 1.298 -2.790 -0.015) 3.077 12.230 ( 0.504 -2.661 2.235) 3.512 12.299 ( -2.031 -1.110 2.944) 3.745 12.404 ( 1.281 0.876 -5.109) 5.339 12.571 ( -1.835 5.156 0.155) 5.475 13.828 ( 1.227 -1.967 -0.966) 2.512 14.249 ( -3.399 6.015 0.108) 6.909 14.292 ( -1.589 2.787 0.185) 3.214 ======================= Grid point 213 (64/73) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( -1.406 -2.812 -3.732) 4.880 2.159 ( 1.406 2.812 -3.732) 4.880 2.306 ( -0.000 -0.000 5.702) 5.702 2.677 ( -2.357 -4.714 4.086) 6.669 2.677 ( 2.357 4.714 4.086) 6.669 2.733 ( 0.000 -0.000 -0.250) 0.250 3.118 ( -0.000 -0.000 -7.526) 7.526 3.303 ( -0.000 -0.000 -14.790) 14.790 3.370 ( -0.727 -1.454 0.106) 1.629 3.370 ( 0.727 1.454 0.106) 1.629 3.480 ( -1.331 -2.662 -14.066) 14.377 3.480 ( 1.331 2.662 -14.066) 14.377 3.582 ( -0.000 -0.000 4.888) 4.888 3.796 ( -0.000 -0.000 0.843) 0.843 3.927 ( -0.811 -1.622 3.657) 4.082 3.927 ( 0.811 1.622 3.657) 4.082 4.112 ( -0.000 -0.000 4.363) 4.363 4.173 ( -2.004 -4.009 2.588) 5.176 4.173 ( 2.004 4.009 2.588) 5.176 4.792 ( -0.863 -1.727 5.084) 5.438 4.792 ( 0.863 1.727 5.084) 5.438 4.990 ( 0.000 -0.000 6.807) 6.807 5.054 ( -2.113 -4.225 -5.455) 7.216 5.054 ( 2.113 4.225 -5.455) 7.216 5.332 ( 0.000 -0.000 -10.819) 10.819 5.411 ( -1.502 -3.003 -5.643) 6.567 5.411 ( 1.502 3.003 -5.643) 6.567 5.800 ( -0.000 -0.000 16.641) 16.641 5.985 ( -1.988 -3.976 7.905) 9.069 5.985 ( 1.988 3.976 7.905) 9.069 6.106 ( -0.000 -0.000 -8.824) 8.824 6.169 ( -0.000 -0.000 -4.320) 4.320 6.435 ( -0.735 -1.471 3.228) 3.623 6.435 ( 0.735 1.471 3.228) 3.623 6.517 ( -0.000 -0.000 4.292) 4.292 6.636 ( -1.872 -3.743 1.639) 4.494 6.636 ( 1.872 3.743 1.639) 4.494 6.924 ( -1.318 -2.636 3.051) 4.242 6.924 ( 1.318 2.636 3.051) 4.242 7.142 ( -1.276 -2.552 -6.051) 6.690 7.142 ( 1.276 2.552 -6.051) 6.690 7.154 ( 0.000 0.000 -4.207) 4.207 7.287 ( 0.000 0.000 0.017) 0.017 7.347 ( -0.314 -0.628 2.234) 2.341 7.347 ( 0.314 0.628 2.234) 2.341 7.620 ( -1.058 -2.116 7.874) 8.222 7.620 ( 1.058 2.116 7.874) 8.222 7.825 ( -0.000 -0.000 4.789) 4.789 7.948 ( -0.877 -1.754 -5.855) 6.174 7.948 ( 0.877 1.754 -5.855) 6.174 8.355 ( 0.000 -0.000 0.577) 0.577 8.362 ( -2.104 -4.208 -6.918) 8.366 8.362 ( 2.104 4.208 -6.918) 8.366 8.407 ( -0.000 -0.000 6.714) 6.714 8.617 ( -0.000 -0.000 -4.378) 4.378 8.717 ( -0.743 -1.485 0.079) 1.662 8.717 ( 0.743 1.485 0.079) 1.662 8.891 ( -0.000 -0.000 -3.028) 3.028 9.025 ( -1.265 -2.531 -0.757) 2.929 9.025 ( 1.265 2.531 -0.757) 2.929 9.380 ( -0.000 -0.000 3.864) 3.864 9.866 ( -2.440 -4.879 -2.199) 5.882 9.866 ( 2.440 4.879 -2.199) 5.882 10.137 ( -0.000 -0.000 -9.740) 9.740 10.343 ( -1.215 -2.430 4.858) 5.566 10.343 ( 1.215 2.430 4.858) 5.566 10.936 ( -0.000 -0.000 5.637) 5.637 12.027 ( -0.309 -0.618 1.755) 1.886 12.027 ( 0.309 0.618 1.755) 1.886 12.416 ( -0.000 -0.000 -1.471) 1.471 12.698 ( -2.698 -5.396 -2.498) 6.529 12.698 ( 2.698 5.396 -2.498) 6.529 13.558 ( -0.000 -0.000 1.277) 1.277 14.472 ( -0.490 -0.981 0.833) 1.377 14.472 ( 0.490 0.981 0.833) 1.377 ======================= Grid point 219 (65/73) ======================= q-point: (-0.22 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( -7.798 13.312 7.626) 17.210 1.952 ( -6.653 11.818 0.927) 13.594 2.048 ( -5.539 10.686 -0.837) 12.065 2.121 ( -11.945 2.375 -11.883) 17.016 2.703 ( -2.385 1.535 2.943) 4.087 2.809 ( -7.609 6.895 2.819) 10.648 3.048 ( 1.660 -2.741 -1.270) 3.447 3.230 ( 1.596 0.268 -0.049) 1.619 3.349 ( -0.978 -2.442 -1.111) 2.855 3.440 ( -1.440 -0.889 -2.645) 3.140 3.448 ( 1.700 0.754 -5.777) 6.069 3.610 ( -2.926 -0.903 0.221) 3.070 3.699 ( -1.827 6.950 5.096) 8.809 3.801 ( 4.401 -5.022 -3.170) 7.391 3.848 ( -3.125 0.086 13.288) 13.651 4.086 ( -0.523 0.450 1.470) 1.624 4.127 ( 2.761 4.516 -3.255) 6.214 4.283 ( 1.016 -1.003 6.216) 6.378 4.426 ( -1.224 -8.582 -0.288) 8.674 4.466 ( 5.085 -8.947 1.444) 10.391 4.576 ( 2.928 3.073 -9.265) 10.191 4.700 ( -3.005 5.825 7.849) 10.227 4.913 ( -0.769 5.415 -5.694) 7.895 5.066 ( -1.183 2.535 -4.536) 5.329 5.211 ( 1.227 3.764 -5.344) 6.650 5.493 ( -7.242 1.510 -8.879) 11.557 5.528 ( 2.122 -5.036 5.878) 8.026 5.888 ( -2.511 0.942 -3.511) 4.418 6.016 ( 4.094 -5.661 -0.071) 6.986 6.034 ( -1.560 -2.649 4.611) 5.542 6.144 ( 0.065 -1.774 2.517) 3.080 6.306 ( 2.200 -2.343 -0.468) 3.248 6.491 ( -1.172 1.254 5.340) 5.610 6.555 ( 5.895 -3.781 -1.489) 7.159 6.607 ( 2.847 -3.735 -4.578) 6.559 6.680 ( 2.224 1.151 6.233) 6.717 6.811 ( 0.105 -0.054 0.765) 0.774 6.875 ( 4.309 3.559 -0.810) 5.648 7.004 ( 4.233 -0.518 1.270) 4.449 7.116 ( 2.087 -2.355 0.419) 3.175 7.188 ( 0.383 2.552 8.646) 9.023 7.268 ( 2.356 -4.402 -6.024) 7.824 7.452 ( -1.317 2.380 -3.156) 4.166 7.491 ( -1.186 -5.535 -0.694) 5.703 7.542 ( 5.405 -11.103 -0.321) 12.353 7.633 ( -1.322 -1.444 -3.479) 3.992 7.824 ( 0.880 3.791 5.899) 7.067 7.920 ( -0.580 -3.310 -1.696) 3.764 7.955 ( -3.770 0.456 -7.132) 8.080 8.058 ( 7.585 -0.028 -8.156) 11.138 8.108 ( 2.503 -1.863 1.580) 3.498 8.251 ( -0.573 -0.672 5.231) 5.305 8.474 ( -2.694 -4.418 -0.091) 5.175 8.551 ( 0.919 -2.836 1.603) 3.385 8.570 ( 3.281 0.182 -2.123) 3.912 8.635 ( 0.318 5.319 1.400) 5.509 8.734 ( -0.480 1.252 1.210) 1.806 8.831 ( -2.792 -2.339 -2.442) 4.385 8.937 ( 3.049 -1.868 2.188) 4.192 9.042 ( 2.280 -1.426 1.250) 2.966 9.397 ( -3.430 -0.393 0.742) 3.532 9.560 ( -3.408 4.825 0.513) 5.929 9.782 ( -2.992 5.045 -1.237) 5.994 10.017 ( -7.298 4.993 1.227) 8.928 10.180 ( -3.414 7.747 -0.814) 8.505 10.381 ( 2.690 -2.685 -0.123) 3.802 11.007 ( 1.708 -0.666 3.404) 3.866 12.090 ( 1.346 -1.659 -0.626) 2.226 12.172 ( 2.017 -4.445 2.079) 5.305 12.320 ( -0.046 2.755 -0.330) 2.775 12.434 ( -1.824 1.925 -2.254) 3.480 12.662 ( -4.541 3.454 0.074) 5.706 13.756 ( 3.573 -3.990 -0.422) 5.372 14.344 ( -1.552 4.021 0.684) 4.364 14.374 ( -4.523 3.656 -0.333) 5.825 ======================= Grid point 220 (66/73) ======================= q-point: (-0.11 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( -7.288 14.660 7.345) 17.944 1.988 ( -4.045 14.903 -0.344) 15.446 2.033 ( -2.122 3.541 -15.757) 16.288 2.101 ( -3.422 13.914 5.826) 15.468 2.695 ( -1.630 6.786 4.161) 8.125 2.776 ( -3.606 5.826 3.485) 7.686 3.031 ( 1.468 -3.769 -3.287) 5.212 3.275 ( -0.418 0.216 -1.110) 1.206 3.351 ( 2.784 0.141 -0.058) 2.788 3.377 ( -1.550 -0.744 -2.915) 3.384 3.483 ( -0.576 -3.037 -0.074) 3.092 3.584 ( 1.480 1.201 0.860) 2.091 3.701 ( -1.083 1.980 -1.935) 2.973 3.830 ( 3.447 -1.544 4.133) 5.599 3.886 ( 3.394 0.101 2.515) 4.225 4.014 ( -2.849 4.770 0.875) 5.624 4.183 ( -2.362 -0.370 3.789) 4.480 4.274 ( -5.504 -7.529 -3.493) 9.959 4.385 ( 9.145 -1.549 1.489) 9.394 4.531 ( 10.178 -4.942 4.979) 12.362 4.640 ( -1.395 7.236 -3.082) 7.987 4.695 ( -4.410 4.457 0.732) 6.312 4.909 ( -3.161 0.365 -6.953) 7.647 5.062 ( -1.658 -1.530 -5.703) 6.133 5.184 ( -7.308 8.537 -5.410) 12.473 5.498 ( -2.073 0.781 -2.213) 3.131 5.517 ( 6.672 -1.922 4.324) 8.180 5.805 ( -3.163 -5.649 0.472) 6.491 5.964 ( -0.841 -6.094 3.662) 7.159 6.083 ( 7.055 0.625 -0.973) 7.149 6.136 ( 0.229 -1.633 3.201) 3.600 6.286 ( -0.394 -4.671 -1.506) 4.923 6.461 ( -2.939 1.994 6.122) 7.077 6.606 ( 3.498 -1.922 -2.055) 4.489 6.624 ( 3.142 -2.909 -3.742) 5.687 6.763 ( 3.703 -0.428 3.252) 4.947 6.782 ( -4.094 -1.405 3.629) 5.649 6.851 ( -4.723 -1.446 -3.511) 6.061 7.023 ( 1.602 -5.452 -5.138) 7.661 7.139 ( 2.069 -1.894 5.009) 5.741 7.197 ( -2.626 3.328 6.751) 7.971 7.329 ( 4.567 -2.315 -0.086) 5.121 7.415 ( 0.656 -2.176 -8.186) 8.495 7.487 ( 2.518 -1.031 1.278) 3.006 7.540 ( 4.033 -5.779 -2.222) 7.389 7.599 ( 1.618 -3.748 -3.401) 5.314 7.833 ( -0.084 -6.771 2.792) 7.324 7.843 ( -4.564 5.400 3.175) 7.750 7.912 ( -3.584 0.077 -3.327) 4.891 8.090 ( 1.279 -3.778 -3.273) 5.159 8.135 ( -0.168 -2.551 -4.153) 4.877 8.271 ( 1.923 0.382 3.945) 4.406 8.448 ( 3.667 1.244 0.671) 3.930 8.528 ( 1.160 -4.889 -0.925) 5.109 8.614 ( 0.675 0.722 1.384) 1.701 8.694 ( -0.084 -2.004 0.985) 2.235 8.742 ( -2.230 5.813 -2.154) 6.588 8.761 ( 0.833 -1.421 -1.493) 2.223 8.955 ( 2.086 -3.764 1.138) 4.451 9.043 ( -0.340 -1.612 1.536) 2.252 9.420 ( 4.104 3.218 1.452) 5.414 9.527 ( -5.150 4.145 0.171) 6.613 9.797 ( -3.153 6.792 -0.672) 7.519 9.972 ( -2.103 4.707 1.488) 5.366 10.214 ( -4.015 10.517 -0.665) 11.277 10.389 ( 2.051 -3.911 -1.096) 4.551 11.014 ( 0.478 -1.876 2.919) 3.503 12.084 ( 0.179 -2.214 -0.156) 2.227 12.152 ( 0.924 -4.214 3.250) 5.401 12.321 ( -2.788 2.396 0.542) 3.716 12.419 ( 0.052 0.544 -3.530) 3.572 12.687 ( 0.171 6.761 -0.158) 6.765 13.757 ( 1.742 -5.083 -0.472) 5.394 14.347 ( -2.184 3.340 -0.592) 4.034 14.373 ( -1.306 5.752 0.782) 5.950 ======================= Grid point 229 (67/73) ======================= q-point: (-0.33 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.874 ( -6.635 10.852 3.184) 13.112 2.086 ( -2.831 2.900 -9.790) 10.596 2.275 ( -6.747 12.091 4.744) 14.636 2.368 ( -10.688 3.471 -4.600) 12.143 2.694 ( 0.102 -0.199 0.697) 0.732 2.902 ( 3.173 0.189 -0.970) 3.323 3.049 ( -2.587 1.922 -1.018) 3.379 3.219 ( -3.265 -5.062 3.808) 7.126 3.291 ( 1.356 -4.459 1.962) 5.056 3.374 ( 4.349 -5.671 1.344) 7.272 3.438 ( 0.252 -1.348 -0.127) 1.378 3.669 ( -3.234 -4.717 1.450) 5.900 3.671 ( -0.903 -3.759 -3.204) 5.021 3.758 ( 1.779 1.093 -1.846) 2.787 3.934 ( -0.246 8.093 1.759) 8.286 3.988 ( 7.735 -2.514 -0.044) 8.134 4.186 ( -4.158 -1.547 -5.284) 6.900 4.243 ( 4.166 -7.408 4.867) 9.794 4.398 ( -3.982 2.256 4.536) 6.444 4.448 ( -4.725 9.222 0.205) 10.363 4.563 ( -0.092 2.090 2.421) 3.199 4.785 ( 1.521 4.146 5.431) 7.000 4.931 ( 4.366 4.495 -6.334) 8.910 5.096 ( -1.797 2.649 -3.322) 4.614 5.282 ( -5.897 -1.650 3.935) 7.278 5.440 ( 1.673 -3.530 0.656) 3.962 5.619 ( -6.079 -2.989 -8.750) 11.066 5.833 ( 7.149 -4.813 4.323) 9.642 5.976 ( 0.544 8.035 -4.143) 9.056 6.071 ( -3.518 -1.907 -3.496) 5.313 6.159 ( -3.710 -0.839 -1.481) 4.082 6.255 ( 1.671 -3.045 -2.870) 4.506 6.391 ( 8.125 1.187 -4.013) 9.139 6.530 ( 0.727 0.068 3.269) 3.349 6.568 ( -1.719 -1.264 -1.143) 2.420 6.582 ( 6.708 -2.780 5.659) 9.206 6.800 ( 3.576 0.734 -2.569) 4.464 6.851 ( 2.088 2.504 0.009) 3.260 6.920 ( 2.280 1.128 3.679) 4.473 7.089 ( -0.611 -2.314 4.624) 5.207 7.152 ( 2.731 -4.005 3.572) 6.022 7.242 ( 1.105 -1.667 0.662) 2.106 7.362 ( -1.585 -6.397 -0.061) 6.591 7.469 ( -0.547 -1.031 -1.211) 1.682 7.542 ( -3.731 0.190 0.025) 3.736 7.655 ( 1.811 2.644 -3.217) 4.541 7.747 ( 6.423 -0.534 7.376) 9.795 7.867 ( -1.235 -8.295 -8.484) 11.930 7.964 ( 2.277 3.806 -4.423) 6.263 8.026 ( 1.328 -3.523 -8.799) 9.571 8.100 ( -1.703 4.510 -0.133) 4.822 8.279 ( -2.741 -0.705 8.212) 8.686 8.413 ( 3.190 -3.101 -0.641) 4.495 8.511 ( 0.177 -1.594 0.405) 1.654 8.579 ( -0.419 -1.733 -0.402) 1.828 8.658 ( -1.113 2.143 -0.597) 2.487 8.754 ( 0.052 1.523 1.713) 2.293 8.872 ( -0.072 -0.477 0.164) 0.510 8.901 ( -1.902 0.961 0.187) 2.139 8.983 ( 3.484 -0.801 2.325) 4.265 9.450 ( -4.730 -3.202 1.382) 5.877 9.633 ( 0.369 4.901 1.738) 5.213 9.876 ( -4.021 2.550 -1.714) 5.060 10.139 ( -3.257 -2.930 -0.501) 4.410 10.202 ( 3.312 5.912 -0.724) 6.815 10.406 ( -3.217 2.579 0.547) 4.160 10.986 ( 0.997 0.500 2.141) 2.414 12.061 ( 0.715 -0.728 -0.624) 1.196 12.099 ( 2.353 -2.461 1.204) 3.612 12.356 ( -1.019 2.462 -0.510) 2.713 12.460 ( 1.786 2.890 -0.745) 3.478 12.780 ( -6.779 0.430 -0.447) 6.807 13.657 ( 3.405 -3.450 -0.048) 4.848 14.397 ( -0.722 2.890 0.364) 3.001 14.463 ( -2.715 1.844 0.100) 3.283 ======================= Grid point 230 (68/73) ======================= q-point: (-0.22 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.892 ( -5.696 13.052 0.936) 14.271 2.080 ( -2.390 3.878 -8.374) 9.533 2.217 ( -8.173 9.329 -9.342) 15.528 2.332 ( -6.369 13.856 12.503) 19.720 2.703 ( 1.467 -0.332 -0.650) 1.639 2.908 ( -2.473 -0.786 0.434) 2.631 3.020 ( -2.330 2.327 -1.198) 3.504 3.219 ( 6.745 -1.989 2.796) 7.568 3.264 ( 0.741 -5.268 1.486) 5.523 3.386 ( 0.584 -2.818 -2.995) 4.153 3.420 ( 2.299 -4.084 1.467) 4.911 3.583 ( 2.767 -7.253 6.175) 9.920 3.652 ( 0.245 -0.643 -4.688) 4.738 3.750 ( -2.013 -0.788 -1.380) 2.564 3.973 ( -3.342 5.267 5.081) 8.045 4.076 ( -1.222 -0.432 -2.989) 3.258 4.133 ( 8.155 -7.924 -1.783) 11.510 4.307 ( -3.439 2.749 1.076) 4.533 4.340 ( 7.131 -2.766 -1.337) 7.765 4.385 ( -8.422 9.485 7.400) 14.685 4.696 ( 3.035 7.237 0.698) 7.878 4.810 ( -2.992 6.133 8.277) 10.727 5.014 ( -2.183 -0.224 -9.095) 9.356 5.069 ( -3.174 1.814 -2.325) 4.332 5.260 ( 5.408 -0.774 3.238) 6.351 5.413 ( 0.069 -3.476 -1.385) 3.742 5.535 ( -0.271 -0.606 -8.938) 8.963 5.805 ( -5.259 -3.590 -0.148) 6.369 5.982 ( -3.363 0.107 1.714) 3.776 6.014 ( -1.094 0.917 -2.648) 3.009 6.132 ( 0.662 0.487 2.421) 2.557 6.252 ( 1.249 -2.383 -3.507) 4.421 6.474 ( 2.044 -3.132 -1.827) 4.162 6.545 ( 2.542 -3.013 -0.052) 3.943 6.573 ( 0.806 5.061 1.753) 5.417 6.656 ( 5.417 -4.355 1.197) 7.053 6.797 ( -2.022 -1.733 1.259) 2.946 6.927 ( 4.308 0.239 0.164) 4.318 6.958 ( -2.350 -2.214 1.862) 3.727 7.084 ( 2.061 -2.429 6.512) 7.250 7.207 ( 5.868 -0.459 -3.083) 6.645 7.253 ( -2.103 -0.529 4.451) 4.951 7.309 ( 7.457 -4.299 -4.289) 9.617 7.439 ( -1.121 -4.238 -1.396) 4.601 7.461 ( -2.021 -2.099 -1.791) 3.421 7.635 ( -3.137 2.598 -5.584) 6.912 7.782 ( 0.239 -4.148 4.117) 5.849 7.879 ( 6.372 -2.906 -5.167) 8.704 7.941 ( -3.429 -0.906 -4.591) 5.802 8.054 ( 1.394 -2.712 -3.853) 4.913 8.117 ( -0.365 3.144 -1.250) 3.403 8.253 ( -0.284 0.733 7.992) 8.031 8.419 ( 1.150 -2.110 1.221) 2.695 8.480 ( -0.563 -2.301 2.455) 3.411 8.575 ( 1.137 -0.349 -2.896) 3.131 8.699 ( 1.744 1.678 0.767) 2.539 8.757 ( -0.706 0.763 -1.783) 2.064 8.844 ( -3.002 2.487 1.915) 4.343 8.895 ( 0.769 -1.767 1.292) 2.320 9.028 ( 1.202 -0.764 2.635) 2.995 9.389 ( 0.847 -0.326 2.545) 2.702 9.647 ( -4.237 4.356 0.668) 6.113 9.879 ( 0.178 4.835 -0.849) 4.912 10.050 ( -4.423 -1.199 0.128) 4.584 10.315 ( 3.225 5.650 -1.071) 6.593 10.369 ( -3.715 1.402 -0.838) 4.059 10.998 ( 0.210 -0.275 1.718) 1.753 12.063 ( 0.510 -1.151 -0.697) 1.439 12.100 ( 1.143 -3.044 1.849) 3.741 12.369 ( -0.465 2.158 -0.601) 2.288 12.478 ( -4.223 2.627 -0.803) 5.038 12.730 ( 0.216 3.319 -0.053) 3.327 13.670 ( 2.734 -4.693 -0.190) 5.435 14.410 ( -1.705 2.801 -0.118) 3.282 14.444 ( -1.801 3.249 0.288) 3.726 ======================= Grid point 231 (69/73) ======================= q-point: (-0.11 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -5.734 13.232 1.302) 14.480 2.069 ( -1.499 0.550 -8.454) 8.603 2.254 ( -0.986 12.037 -5.988) 13.480 2.363 ( -4.174 11.029 8.862) 14.751 2.724 ( -0.155 0.864 -0.755) 1.158 2.860 ( -0.991 -1.665 0.169) 1.945 3.038 ( 0.180 5.296 -1.300) 5.456 3.227 ( 1.568 -4.472 5.961) 7.615 3.326 ( 6.731 -3.683 1.933) 7.912 3.374 ( -0.379 1.499 0.490) 1.622 3.416 ( 2.599 -4.043 -0.017) 4.806 3.577 ( -1.380 0.143 3.538) 3.800 3.704 ( 8.384 -5.947 -1.511) 10.389 3.740 ( 3.111 1.669 -5.947) 6.916 3.916 ( -5.107 -0.790 -2.276) 5.647 4.059 ( 1.309 0.354 2.413) 2.768 4.101 ( -3.981 -6.898 -2.548) 8.362 4.313 ( 3.745 -3.080 -1.493) 5.074 4.357 ( -5.962 11.524 4.657) 13.785 4.498 ( 8.903 -0.958 0.312) 8.960 4.714 ( -6.467 1.465 0.642) 6.661 4.799 ( -2.845 3.342 5.141) 6.759 4.886 ( -7.546 -0.182 -5.632) 9.418 5.121 ( 5.181 5.220 -1.892) 7.594 5.338 ( 3.126 -1.089 2.819) 4.348 5.384 ( -2.333 1.311 1.162) 2.917 5.603 ( 3.932 2.356 -4.447) 6.387 5.686 ( -4.510 -1.026 -0.099) 4.627 5.867 ( -3.798 -4.381 -0.698) 5.840 6.077 ( 2.934 0.731 0.543) 3.072 6.151 ( 1.078 1.592 1.908) 2.709 6.253 ( 0.177 -0.063 -4.143) 4.147 6.453 ( -0.558 -2.127 1.883) 2.895 6.560 ( 1.587 -3.715 -2.778) 4.903 6.618 ( -0.520 -3.421 1.224) 3.670 6.640 ( -1.210 -2.197 -5.848) 6.363 6.736 ( -0.641 -4.732 -1.266) 4.941 6.848 ( -5.104 -0.630 1.682) 5.411 6.956 ( 0.955 -1.710 2.589) 3.247 7.124 ( 4.775 -0.773 5.590) 7.393 7.208 ( -2.424 -2.600 3.252) 4.818 7.234 ( 4.643 -6.007 2.027) 7.858 7.373 ( -0.230 0.613 -6.470) 6.503 7.447 ( 5.357 -3.817 -1.719) 6.798 7.503 ( 3.137 4.310 2.537) 5.904 7.609 ( -2.755 0.330 -0.090) 2.776 7.744 ( -2.062 -2.227 3.143) 4.369 7.859 ( -2.875 -1.141 -1.614) 3.489 7.954 ( -0.209 1.959 -5.251) 5.608 8.014 ( 3.540 -3.820 -4.901) 7.152 8.111 ( -3.540 0.728 -2.489) 4.388 8.291 ( 2.939 0.729 4.447) 5.379 8.423 ( 1.653 -3.943 -0.384) 4.293 8.484 ( 2.240 1.577 1.310) 3.036 8.584 ( 2.299 -3.176 0.468) 3.949 8.697 ( -3.711 1.582 0.636) 4.084 8.766 ( 0.766 0.634 -2.480) 2.672 8.839 ( -1.639 4.097 1.554) 4.678 8.889 ( 1.136 -2.659 0.810) 3.003 9.009 ( -0.288 -2.095 1.050) 2.361 9.468 ( 6.242 1.750 2.069) 6.805 9.598 ( -5.342 3.229 1.210) 6.358 9.927 ( -3.055 6.465 -1.392) 7.285 10.010 ( 2.270 -0.182 0.886) 2.443 10.306 ( -4.003 -1.285 -1.502) 4.464 10.402 ( 0.879 4.937 -0.428) 5.033 10.987 ( -0.681 -0.939 2.075) 2.377 12.054 ( -0.331 -0.849 0.070) 0.914 12.087 ( 0.598 -2.539 1.727) 3.129 12.372 ( -2.045 2.649 0.052) 3.347 12.423 ( -1.860 -0.098 -1.659) 2.494 12.808 ( 2.379 5.192 -0.534) 5.736 13.657 ( 1.292 -4.725 -0.056) 4.899 14.399 ( -1.774 2.003 -0.445) 2.712 14.461 ( -0.517 3.314 0.757) 3.439 ======================= Grid point 237 (70/73) ======================= q-point: (-0.44 0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -2.148 5.986 -0.143) 6.362 2.097 ( 4.697 0.199 -5.817) 7.479 2.409 ( 3.130 0.836 -2.709) 4.223 2.449 ( -0.029 2.200 -0.266) 2.216 2.746 ( -1.106 3.005 2.238) 3.906 2.820 ( 1.974 -1.352 -3.540) 4.273 3.118 ( -4.796 -0.183 2.141) 5.256 3.171 ( 2.210 -7.959 9.503) 12.591 3.278 ( -2.145 -3.750 4.169) 6.004 3.312 ( -6.037 -1.313 0.327) 6.186 3.419 ( 0.357 -1.962 3.597) 4.113 3.632 ( -3.228 -5.239 -4.813) 7.813 3.656 ( 5.221 -4.702 0.671) 7.058 3.744 ( -1.856 1.629 -5.063) 5.634 3.882 ( 2.314 3.743 -4.771) 6.490 4.016 ( -1.024 2.985 1.248) 3.394 4.123 ( 4.056 -2.487 0.013) 4.758 4.245 ( -6.253 -3.548 -2.690) 7.676 4.435 ( 0.755 3.930 -0.764) 4.074 4.518 ( 3.363 4.181 -0.732) 5.415 4.727 ( 5.885 5.995 -3.431) 9.074 4.754 ( -5.075 7.781 0.199) 9.292 4.965 ( -0.382 0.331 6.574) 6.594 5.091 ( -2.498 -3.294 8.512) 9.463 5.309 ( -2.597 -6.634 3.899) 8.121 5.425 ( -1.853 -2.450 4.300) 5.284 5.612 ( -0.907 -5.571 -3.348) 6.563 5.781 ( -0.082 4.806 1.381) 5.001 5.860 ( 15.571 3.001 -12.869) 20.422 6.140 ( 0.547 -5.145 0.956) 5.262 6.163 ( 0.791 1.871 -6.600) 6.906 6.236 ( -2.748 -0.844 -3.023) 4.172 6.398 ( -2.505 5.570 -2.974) 6.793 6.483 ( 2.587 5.027 -0.455) 5.672 6.548 ( -1.705 -0.811 0.568) 1.972 6.599 ( -3.837 0.904 -1.049) 4.079 6.718 ( 3.075 -1.296 0.863) 3.447 6.847 ( 0.870 0.643 0.450) 1.171 6.940 ( -1.016 0.063 4.330) 4.448 7.100 ( -2.416 -2.963 4.608) 5.988 7.123 ( -3.230 1.599 3.851) 5.275 7.184 ( -1.411 -4.356 -0.623) 4.621 7.389 ( -3.228 -1.429 -0.786) 3.617 7.453 ( 3.747 -1.932 -0.503) 4.246 7.570 ( 0.631 -0.041 3.320) 3.380 7.608 ( 2.666 1.826 1.445) 3.540 7.708 ( 0.890 3.514 4.522) 5.796 7.854 ( -2.913 -5.010 -9.310) 10.966 7.959 ( 1.171 3.321 -2.152) 4.127 7.982 ( -1.255 -4.457 -10.373) 11.359 8.136 ( 2.416 3.089 -0.434) 3.946 8.305 ( -1.148 -2.738 4.660) 5.526 8.364 ( -1.197 -0.129 0.646) 1.366 8.525 ( -2.948 -1.807 1.399) 3.730 8.534 ( 2.621 -0.280 0.480) 2.679 8.709 ( -1.119 1.197 -2.768) 3.217 8.759 ( -0.232 0.324 1.067) 1.139 8.861 ( -0.016 0.230 0.442) 0.499 8.914 ( 3.807 -0.779 3.200) 5.034 8.961 ( -2.520 1.501 0.204) 2.940 9.481 ( -3.646 -5.280 1.948) 6.705 9.641 ( 3.679 4.112 1.856) 5.821 9.955 ( -2.871 1.520 -0.869) 3.362 10.063 ( 3.836 -4.775 -0.755) 6.171 10.262 ( -0.460 5.625 -1.559) 5.855 10.453 ( -0.176 -0.102 0.543) 0.580 10.979 ( 0.629 0.994 1.506) 1.911 12.055 ( 0.405 -0.150 -0.452) 0.625 12.058 ( -0.036 -0.291 1.313) 1.345 12.390 ( -0.878 0.751 -0.818) 1.416 12.437 ( 3.937 3.184 -0.089) 5.064 12.854 ( -2.680 -2.938 -0.716) 4.041 13.607 ( -0.446 -0.786 0.130) 0.913 14.418 ( 0.876 1.614 -0.057) 1.837 14.494 ( 0.077 0.043 0.488) 0.496 ======================= Grid point 239 (71/73) ======================= q-point: (-0.33 0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( -2.468 8.574 -0.783) 8.956 2.143 ( -0.435 2.604 -7.007) 7.488 2.414 ( -5.223 3.897 -7.116) 9.650 2.517 ( 0.523 10.100 5.882) 11.700 2.702 ( -4.135 1.186 0.208) 4.307 2.865 ( 4.045 -4.284 -2.553) 6.421 3.046 ( -2.234 -3.868 1.699) 4.779 3.110 ( 2.297 -3.361 8.659) 9.569 3.231 ( -1.387 -3.156 4.484) 5.656 3.274 ( 4.146 -3.936 5.288) 7.788 3.390 ( -1.052 -2.784 1.412) 3.294 3.472 ( -1.704 -8.555 -1.034) 8.784 3.719 ( -2.357 1.960 -6.293) 7.000 3.758 ( 1.916 0.677 -0.548) 2.105 3.938 ( 4.505 -0.417 -0.635) 4.568 4.069 ( 1.411 2.852 -1.177) 3.392 4.107 ( -5.660 -2.755 -0.850) 6.352 4.199 ( 6.315 0.562 -1.874) 6.611 4.357 ( -4.223 -5.227 -4.960) 8.352 4.708 ( -3.735 13.742 -0.799) 14.262 4.718 ( -2.643 12.855 9.625) 16.275 4.887 ( 1.644 5.817 4.731) 7.676 4.962 ( 5.462 0.485 -7.788) 9.525 5.129 ( 4.293 -5.105 6.919) 9.611 5.170 ( -7.532 -1.898 4.276) 8.867 5.361 ( 3.702 -6.380 1.669) 7.562 5.481 ( -3.784 -10.081 -3.866) 11.441 5.863 ( 0.711 5.721 2.460) 6.268 6.038 ( 1.496 0.215 -3.070) 3.422 6.117 ( -4.211 3.261 -8.567) 10.087 6.135 ( -1.703 -0.963 -1.926) 2.745 6.189 ( 1.504 -3.398 -4.668) 5.966 6.439 ( 1.217 3.778 -3.245) 5.127 6.508 ( -1.597 -2.254 2.090) 3.464 6.560 ( 0.896 1.595 -2.156) 2.828 6.592 ( 3.011 3.442 1.032) 4.688 6.781 ( 3.233 -2.983 -0.405) 4.417 6.870 ( 2.205 0.133 2.867) 3.619 6.932 ( 0.777 -1.149 4.318) 4.535 7.045 ( -0.505 -1.819 6.227) 6.507 7.113 ( 3.716 -0.672 -3.611) 5.224 7.198 ( 2.513 1.595 2.130) 3.660 7.286 ( -3.994 -5.348 -1.626) 6.870 7.445 ( -1.202 -2.189 0.214) 2.507 7.497 ( -4.889 -5.554 -5.486) 9.211 7.696 ( 1.361 -2.846 -3.351) 4.602 7.737 ( -0.474 1.340 6.014) 6.179 7.770 ( 2.112 3.677 -3.182) 5.302 7.941 ( 2.025 -2.354 -6.820) 7.494 8.005 ( -0.725 -2.998 -4.844) 5.743 8.177 ( -0.629 4.021 0.422) 4.091 8.273 ( -0.756 -0.290 6.438) 6.488 8.366 ( 1.639 -1.566 0.742) 2.385 8.488 ( -0.795 0.155 4.342) 4.417 8.573 ( 0.513 0.253 -5.418) 5.448 8.688 ( 0.010 1.171 0.019) 1.172 8.761 ( -0.187 -1.199 -0.502) 1.314 8.848 ( -0.039 -1.374 2.011) 2.436 8.941 ( -2.399 2.510 1.632) 3.836 8.987 ( 3.325 0.625 3.395) 4.793 9.385 ( -2.026 -3.172 4.126) 5.585 9.731 ( 0.553 5.452 1.123) 5.594 9.904 ( -1.823 -0.718 -0.112) 1.962 10.069 ( 0.053 -2.346 -1.893) 3.015 10.326 ( 1.450 5.653 -0.882) 5.902 10.432 ( -2.036 -0.112 -0.285) 2.058 10.997 ( 0.320 0.586 0.382) 0.770 12.049 ( 0.038 -0.413 -0.290) 0.507 12.062 ( 0.745 -1.399 0.789) 1.771 12.392 ( -0.317 1.142 -0.505) 1.288 12.545 ( 2.036 5.895 0.034) 6.237 12.758 ( -3.606 -2.938 -0.261) 4.659 13.598 ( 1.195 -2.448 -0.002) 2.724 14.448 ( 0.162 2.351 0.033) 2.357 14.487 ( -1.070 0.553 0.118) 1.210 ======================= Grid point 240 (72/73) ======================= q-point: (-0.22 0.56 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -3.310 7.297 -3.668) 8.812 2.123 ( -3.833 0.163 -3.959) 5.513 2.387 ( -3.861 7.191 -6.829) 10.642 2.527 ( -6.853 4.545 6.688) 10.599 2.734 ( 2.491 5.196 -2.363) 6.228 2.827 ( -0.064 -6.047 -0.423) 6.062 3.056 ( 4.171 -0.094 4.291) 5.984 3.133 ( 2.681 -5.615 6.100) 8.714 3.200 ( 3.053 -0.692 4.604) 5.567 3.308 ( 3.490 -5.526 4.355) 7.854 3.378 ( 1.094 0.986 0.746) 1.651 3.465 ( 8.644 -2.833 0.652) 9.120 3.692 ( -6.020 3.716 -3.770) 8.016 3.740 ( 0.189 -0.377 -3.682) 3.706 3.983 ( -3.732 -5.011 -1.397) 6.402 4.033 ( 2.334 0.846 -0.840) 2.621 4.102 ( 0.395 2.812 0.835) 2.960 4.233 ( -1.477 -5.342 -5.495) 7.804 4.355 ( 8.277 0.886 -3.060) 8.869 4.644 ( -12.500 10.980 4.845) 17.329 4.822 ( -4.357 4.471 -1.269) 6.371 4.903 ( -3.575 0.920 -1.785) 4.100 4.996 ( -4.569 1.856 9.091) 10.342 5.039 ( 0.926 -5.308 2.768) 6.057 5.208 ( 6.903 -0.213 2.416) 7.317 5.356 ( 3.859 -6.641 3.048) 8.263 5.475 ( 9.557 -0.847 -2.787) 9.991 5.868 ( -6.570 4.715 -2.483) 8.460 5.974 ( -8.940 0.945 -4.586) 10.092 6.058 ( 0.387 3.771 -0.396) 3.811 6.166 ( 0.164 1.990 -4.326) 4.764 6.208 ( 3.683 -2.866 -4.374) 6.396 6.453 ( -2.093 -0.452 1.073) 2.395 6.498 ( 2.739 -0.094 -2.118) 3.464 6.574 ( 0.496 -1.898 -1.880) 2.717 6.672 ( -0.128 3.755 1.744) 4.142 6.718 ( -2.858 -7.013 -2.605) 8.008 6.875 ( -1.432 -2.978 3.073) 4.513 6.929 ( 1.489 -0.804 4.009) 4.352 7.049 ( 2.123 -0.651 6.710) 7.068 7.135 ( 0.059 -5.418 -2.721) 6.063 7.222 ( -2.431 -2.374 3.460) 4.849 7.293 ( 9.247 0.195 -6.762) 11.457 7.403 ( 0.827 1.685 -2.253) 2.933 7.480 ( 4.337 2.949 -1.707) 5.516 7.673 ( -3.448 0.258 0.963) 3.590 7.733 ( 1.771 -0.703 5.390) 5.717 7.862 ( 0.997 -2.747 -7.584) 8.127 7.881 ( -0.846 -0.666 -5.664) 5.765 8.010 ( 1.984 -1.203 -3.318) 4.049 8.177 ( -3.179 2.545 0.281) 4.082 8.266 ( 0.430 0.539 5.085) 5.132 8.370 ( 0.880 -2.195 1.185) 2.645 8.489 ( 0.005 1.288 5.067) 5.228 8.561 ( -1.255 -0.329 -4.605) 4.784 8.714 ( 1.015 -0.507 -1.364) 1.775 8.755 ( 0.965 -0.377 -0.699) 1.250 8.848 ( 1.322 -0.670 2.001) 2.490 8.924 ( -2.968 3.216 2.570) 5.075 9.000 ( -0.767 -2.149 2.648) 3.496 9.387 ( 4.055 -0.002 4.240) 5.867 9.719 ( -5.812 2.875 1.001) 6.561 9.933 ( 4.809 -0.397 0.411) 4.843 10.032 ( -2.865 1.141 -1.974) 3.662 10.352 ( -3.287 -0.538 -1.182) 3.535 10.425 ( 1.151 2.463 -0.425) 2.752 10.996 ( -0.726 0.040 0.429) 0.844 12.050 ( 0.291 -0.094 -0.356) 0.470 12.059 ( 0.525 -1.271 1.004) 1.703 12.396 ( -0.276 0.555 -0.505) 0.800 12.528 ( -7.387 2.317 0.000) 7.742 12.772 ( 5.143 0.767 -0.267) 5.207 13.598 ( 1.521 -2.262 0.001) 2.726 14.448 ( -2.126 1.077 -0.218) 2.394 14.487 ( 0.054 1.170 0.343) 1.220 ======================= Grid point 249 (73/73) ======================= q-point: (-0.33 -0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -0.377 -0.754 -4.214) 4.298 2.162 ( 0.377 0.754 -4.214) 4.298 2.456 ( 0.000 0.000 -7.564) 7.564 2.660 ( 0.000 0.000 7.060) 7.060 2.749 ( -1.930 -3.860 -1.313) 4.511 2.749 ( 1.930 3.860 -1.313) 4.511 2.978 ( 0.000 0.000 6.138) 6.138 3.088 ( 0.000 0.000 1.712) 1.712 3.208 ( -1.213 -2.425 8.571) 8.989 3.208 ( 1.213 2.425 8.571) 8.989 3.380 ( -0.649 -1.298 -0.508) 1.538 3.380 ( 0.649 1.298 -0.508) 1.538 3.729 ( 0.000 0.000 -6.225) 6.225 3.790 ( 0.000 0.000 -1.344) 1.344 3.980 ( -1.700 -3.400 -0.706) 3.866 3.980 ( 1.700 3.400 -0.706) 3.866 4.160 ( 0.000 -0.000 -0.034) 0.034 4.244 ( -1.969 -3.937 -4.737) 6.466 4.244 ( 1.969 3.937 -4.737) 6.466 4.904 ( -1.666 -3.332 1.114) 3.888 4.904 ( 1.666 3.332 1.114) 3.888 4.954 ( -2.320 -4.640 -1.555) 5.416 4.954 ( 2.320 4.640 -1.555) 5.416 4.972 ( 0.000 0.000 10.367) 10.367 5.242 ( -0.000 -0.000 -2.642) 2.642 5.287 ( -3.045 -6.089 5.068) 8.487 5.287 ( 3.045 6.089 5.068) 8.487 5.938 ( 0.000 0.000 3.152) 3.152 6.090 ( 0.000 0.000 -2.025) 2.025 6.094 ( -1.059 -2.118 -2.624) 3.534 6.094 ( 1.059 2.118 -2.624) 3.534 6.182 ( 0.000 0.000 -10.457) 10.457 6.472 ( -0.427 -0.854 0.079) 0.958 6.472 ( 0.427 0.854 0.079) 0.958 6.661 ( -1.419 -2.838 1.116) 3.364 6.661 ( 1.419 2.838 1.116) 3.364 6.676 ( 0.000 0.000 -10.592) 10.592 6.890 ( -0.937 -1.873 5.245) 5.647 6.890 ( 0.937 1.873 5.245) 5.647 7.029 ( 0.000 0.000 6.496) 6.496 7.152 ( -2.387 -4.774 -6.472) 8.389 7.152 ( 2.387 4.774 -6.472) 8.389 7.245 ( 0.000 -0.000 4.719) 4.719 7.417 ( -0.991 -1.982 -4.259) 4.801 7.417 ( 0.991 1.982 -4.259) 4.801 7.705 ( -0.849 -1.697 4.371) 4.765 7.705 ( 0.849 1.697 4.371) 4.765 7.903 ( -0.000 -0.000 -1.896) 1.896 7.908 ( -0.919 -1.837 -5.872) 6.221 7.908 ( 0.919 1.837 -5.872) 6.221 8.248 ( -1.188 -2.376 2.770) 3.838 8.248 ( 1.188 2.376 2.770) 3.838 8.352 ( 0.000 0.000 1.179) 1.179 8.497 ( 0.000 0.000 5.287) 5.287 8.578 ( 0.000 0.000 -7.898) 7.898 8.718 ( -0.958 -1.916 -0.315) 2.166 8.718 ( 0.958 1.916 -0.315) 2.166 8.833 ( 0.000 0.000 2.474) 2.474 8.982 ( -0.729 -1.458 2.635) 3.098 8.982 ( 0.729 1.458 2.635) 3.098 9.351 ( 0.000 0.000 5.970) 5.970 9.836 ( -2.472 -4.944 0.765) 5.580 9.836 ( 2.472 4.944 0.765) 5.580 10.057 ( 0.000 0.000 -2.669) 2.669 10.404 ( -1.133 -2.265 -0.588) 2.600 10.404 ( 1.133 2.265 -0.588) 2.600 11.003 ( 0.000 0.000 -0.387) 0.387 12.047 ( -0.086 -0.172 0.215) 0.289 12.047 ( 0.086 0.172 0.215) 0.289 12.402 ( 0.000 0.000 -0.304) 0.304 12.667 ( -2.901 -5.802 -0.049) 6.487 12.667 ( 2.901 5.802 -0.049) 6.487 13.574 ( 0.000 0.000 0.015) 0.015 14.482 ( -0.479 -0.959 0.024) 1.072 14.482 ( 0.479 0.959 0.024) 1.072 =================== 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 3/30375 10.0 1803.471 1803.471 941.828 0.000 0.000 0.000 3/30375 20.0 484.792 484.792 312.566 0.000 -0.000 0.000 3/30375 30.0 129.105 129.105 89.637 -0.000 -0.000 0.000 3/30375 40.0 55.893 55.893 40.763 -0.000 -0.000 0.000 3/30375 50.0 31.043 31.043 23.305 -0.000 -0.000 0.000 3/30375 60.0 19.916 19.916 15.217 -0.000 -0.000 0.000 3/30375 70.0 14.053 14.053 10.863 -0.000 -0.000 0.000 3/30375 80.0 10.604 10.604 8.266 -0.000 -0.000 0.000 3/30375 90.0 8.405 8.405 6.594 -0.000 -0.000 0.000 3/30375 100.0 6.913 6.913 5.452 -0.000 -0.000 0.000 3/30375 110.0 5.849 5.849 4.633 -0.000 -0.000 0.000 3/30375 120.0 5.059 5.059 4.022 -0.000 -0.000 0.000 3/30375 130.0 4.454 4.454 3.552 -0.000 -0.000 0.000 3/30375 140.0 3.977 3.977 3.180 -0.000 -0.000 0.000 3/30375 150.0 3.592 3.592 2.879 -0.000 -0.000 0.000 3/30375 160.0 3.277 3.277 2.631 -0.000 -0.000 0.000 3/30375 170.0 3.013 3.013 2.423 -0.000 -0.000 0.000 3/30375 180.0 2.789 2.789 2.247 -0.000 -0.000 0.000 3/30375 190.0 2.598 2.598 2.095 -0.000 -0.000 0.000 3/30375 200.0 2.431 2.431 1.963 -0.000 -0.000 0.000 3/30375 210.0 2.286 2.286 1.848 -0.000 -0.000 0.000 3/30375 220.0 2.157 2.157 1.745 -0.000 -0.000 0.000 3/30375 230.0 2.043 2.043 1.654 -0.000 -0.000 0.000 3/30375 240.0 1.941 1.941 1.572 -0.000 -0.000 0.000 3/30375 250.0 1.848 1.848 1.499 -0.000 -0.000 0.000 3/30375 260.0 1.765 1.765 1.432 -0.000 -0.000 0.000 3/30375 270.0 1.689 1.689 1.371 -0.000 -0.000 0.000 3/30375 280.0 1.619 1.619 1.315 -0.000 -0.000 0.000 3/30375 290.0 1.555 1.555 1.264 -0.000 -0.000 0.000 3/30375 300.0 1.497 1.497 1.216 -0.000 -0.000 0.000 3/30375 310.0 1.442 1.442 1.173 -0.000 -0.000 0.000 3/30375 320.0 1.392 1.392 1.132 -0.000 -0.000 0.000 3/30375 330.0 1.345 1.345 1.094 -0.000 -0.000 0.000 3/30375 340.0 1.301 1.301 1.059 -0.000 -0.000 0.000 3/30375 350.0 1.260 1.260 1.026 -0.000 -0.000 0.000 3/30375 360.0 1.222 1.222 0.995 -0.000 -0.000 0.000 3/30375 370.0 1.186 1.186 0.966 -0.000 -0.000 0.000 3/30375 380.0 1.152 1.152 0.938 -0.000 -0.000 0.000 3/30375 390.0 1.120 1.120 0.912 -0.000 -0.000 0.000 3/30375 400.0 1.090 1.090 0.888 -0.000 -0.000 0.000 3/30375 410.0 1.062 1.062 0.865 -0.000 -0.000 0.000 3/30375 420.0 1.034 1.034 0.843 -0.000 -0.000 0.000 3/30375 430.0 1.009 1.009 0.822 -0.000 -0.000 0.000 3/30375 440.0 0.984 0.984 0.802 -0.000 -0.000 0.000 3/30375 450.0 0.961 0.961 0.784 -0.000 -0.000 0.000 3/30375 460.0 0.939 0.939 0.766 -0.000 -0.000 0.000 3/30375 470.0 0.918 0.918 0.749 -0.000 -0.000 0.000 3/30375 480.0 0.898 0.898 0.732 -0.000 -0.000 0.000 3/30375 490.0 0.879 0.879 0.717 -0.000 -0.000 0.000 3/30375 500.0 0.860 0.860 0.702 -0.000 -0.000 0.000 3/30375 510.0 0.842 0.842 0.687 -0.000 -0.000 0.000 3/30375 520.0 0.826 0.826 0.673 -0.000 -0.000 0.000 3/30375 530.0 0.809 0.809 0.660 -0.000 -0.000 0.000 3/30375 540.0 0.794 0.794 0.648 -0.000 -0.000 0.000 3/30375 550.0 0.779 0.779 0.635 -0.000 -0.000 0.000 3/30375 560.0 0.764 0.764 0.624 -0.000 -0.000 0.000 3/30375 570.0 0.750 0.750 0.612 -0.000 -0.000 0.000 3/30375 580.0 0.737 0.737 0.601 -0.000 -0.000 0.000 3/30375 590.0 0.724 0.724 0.591 -0.000 -0.000 0.000 3/30375 600.0 0.711 0.711 0.581 -0.000 -0.000 0.000 3/30375 610.0 0.699 0.699 0.571 -0.000 -0.000 0.000 3/30375 620.0 0.688 0.688 0.561 -0.000 -0.000 0.000 3/30375 630.0 0.676 0.676 0.552 -0.000 -0.000 0.000 3/30375 640.0 0.666 0.666 0.543 -0.000 -0.000 0.000 3/30375 650.0 0.655 0.655 0.535 -0.000 -0.000 0.000 3/30375 660.0 0.645 0.645 0.526 -0.000 -0.000 0.000 3/30375 670.0 0.635 0.635 0.518 -0.000 -0.000 0.000 3/30375 680.0 0.625 0.625 0.511 -0.000 -0.000 0.000 3/30375 690.0 0.616 0.616 0.503 -0.000 -0.000 0.000 3/30375 700.0 0.607 0.607 0.496 -0.000 -0.000 0.000 3/30375 710.0 0.598 0.598 0.488 -0.000 -0.000 0.000 3/30375 720.0 0.590 0.590 0.482 -0.000 -0.000 0.000 3/30375 730.0 0.581 0.581 0.475 -0.000 -0.000 0.000 3/30375 740.0 0.573 0.573 0.468 -0.000 -0.000 0.000 3/30375 750.0 0.566 0.566 0.462 -0.000 -0.000 0.000 3/30375 760.0 0.558 0.558 0.456 -0.000 -0.000 0.000 3/30375 770.0 0.551 0.551 0.450 -0.000 -0.000 0.000 3/30375 780.0 0.543 0.543 0.444 -0.000 -0.000 0.000 3/30375 790.0 0.536 0.536 0.438 -0.000 -0.000 0.000 3/30375 800.0 0.530 0.530 0.433 -0.000 -0.000 0.000 3/30375 810.0 0.523 0.523 0.427 -0.000 -0.000 0.000 3/30375 820.0 0.516 0.516 0.422 -0.000 -0.000 0.000 3/30375 830.0 0.510 0.510 0.417 -0.000 -0.000 0.000 3/30375 840.0 0.504 0.504 0.412 -0.000 -0.000 0.000 3/30375 850.0 0.498 0.498 0.407 -0.000 -0.000 0.000 3/30375 860.0 0.492 0.492 0.402 -0.000 -0.000 0.000 3/30375 870.0 0.486 0.486 0.397 -0.000 -0.000 0.000 3/30375 880.0 0.481 0.481 0.393 -0.000 -0.000 0.000 3/30375 890.0 0.475 0.475 0.388 -0.000 -0.000 0.000 3/30375 900.0 0.470 0.470 0.384 -0.000 -0.000 0.000 3/30375 910.0 0.465 0.465 0.379 -0.000 -0.000 0.000 3/30375 920.0 0.459 0.459 0.375 -0.000 -0.000 0.000 3/30375 930.0 0.454 0.454 0.371 -0.000 -0.000 0.000 3/30375 940.0 0.449 0.449 0.367 -0.000 -0.000 0.000 3/30375 950.0 0.445 0.445 0.363 -0.000 -0.000 0.000 3/30375 960.0 0.440 0.440 0.359 -0.000 -0.000 0.000 3/30375 970.0 0.435 0.435 0.356 -0.000 -0.000 0.000 3/30375 980.0 0.431 0.431 0.352 -0.000 -0.000 0.000 3/30375 990.0 0.427 0.427 0.348 -0.000 -0.000 0.000 3/30375 1000.0 0.422 0.422 0.345 -0.000 -0.000 0.000 3/30375 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:31:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|