----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:16:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [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 8.484861208892173 0.000000000000000 0.000000000000000 b -4.242430604446087 7.348105354485765 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.12846094355257 39.098 2 K 0.66666666666667 0.33333333333333 0.87153905644743 39.098 *3 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 4 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 *5 In 0.33333333333333 0.66666666666667 0.75536669226685 114.818 6 In 0.66666666666667 0.33333333333333 0.24463330773315 114.818 *7 In 0.33333333333333 0.66666666666667 0.50291038086129 114.818 8 In 0.66666666666667 0.33333333333333 0.49708961913871 114.818 *9 Br 0.28262832753869 0.90119450848743 0.87891445584383 79.904 10 Br 0.61856618094874 0.71737167246131 0.87891445584383 79.904 11 Br 0.09880549151257 0.38143381905126 0.87891445584383 79.904 12 Br 0.71737167246131 0.09880549151257 0.12108554415617 79.904 13 Br 0.38143381905126 0.28262832753869 0.12108554415617 79.904 14 Br 0.90119450848743 0.61856618094874 0.12108554415617 79.904 *15 Br 0.08300319643359 0.39306959120077 0.37637696105294 79.904 16 Br 0.31006639476718 0.91699680356641 0.37637696105294 79.904 17 Br 0.60693040879923 0.68993360523282 0.37637696105294 79.904 18 Br 0.91699680356641 0.60693040879923 0.62362303894706 79.904 19 Br 0.68993360523282 0.08300319643359 0.62362303894706 79.904 20 Br 0.39306959120077 0.31006639476718 0.62362303894706 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.484861208892173 0.000000000000000 0.000000000000000 b -4.242430604446087 7.348105354485765 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.12846094355257 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.87153905644743 39.098 > 2 *3 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 > 3 4 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 > 4 *5 In 0.33333333333333 0.66666666666667 0.75536669226685 114.818 > 5 6 In 0.66666666666667 0.33333333333333 0.24463330773315 114.818 > 6 *7 In 0.33333333333333 0.66666666666667 0.50291038086129 114.818 > 7 8 In 0.66666666666667 0.33333333333333 0.49708961913871 114.818 > 8 *9 Br 0.28262832753869 0.90119450848743 0.87891445584383 79.904 > 9 10 Br 0.61856618094874 0.71737167246131 0.87891445584383 79.904 > 10 11 Br 0.09880549151257 0.38143381905126 0.87891445584383 79.904 > 11 12 Br 0.71737167246131 0.09880549151257 0.12108554415617 79.904 > 12 13 Br 0.38143381905126 0.28262832753869 0.12108554415617 79.904 > 13 14 Br 0.90119450848743 0.61856618094874 0.12108554415617 79.904 > 14 *15 Br 0.08300319643359 0.39306959120077 0.37637696105294 79.904 > 15 16 Br 0.31006639476718 0.91699680356641 0.37637696105294 79.904 > 16 17 Br 0.60693040879923 0.68993360523282 0.37637696105294 79.904 > 17 18 Br 0.91699680356641 0.60693040879923 0.62362303894706 79.904 > 18 19 Br 0.68993360523282 0.08300319643359 0.62362303894706 79.904 > 19 20 Br 0.39306959120077 0.31006639476718 0.62362303894706 79.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.969722417784347 0.000000000000000 0.000000000000000 b -8.484861208892173 14.696210708971529 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): *1 K 0.16666666666667 0.33333333333333 0.12846094355257 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.12846094355257 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.12846094355257 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.12846094355257 39.098 > 1 5 K 0.33333333333333 0.16666666666667 0.87153905644743 39.098 > 2 6 K 0.83333333333333 0.16666666666667 0.87153905644743 39.098 > 2 7 K 0.33333333333333 0.66666666666667 0.87153905644743 39.098 > 2 8 K 0.83333333333333 0.66666666666667 0.87153905644743 39.098 > 2 *9 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 > 3 10 K 0.50000000000000 0.00000000000000 0.73362129667087 39.098 > 3 11 K 0.00000000000000 0.50000000000000 0.73362129667087 39.098 > 3 12 K 0.50000000000000 0.50000000000000 0.73362129667087 39.098 > 3 13 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 > 4 14 K 0.50000000000000 0.00000000000000 0.26637870332913 39.098 > 4 15 K 0.00000000000000 0.50000000000000 0.26637870332913 39.098 > 4 16 K 0.50000000000000 0.50000000000000 0.26637870332913 39.098 > 4 *17 In 0.16666666666667 0.33333333333333 0.75536669226685 114.818 > 5 18 In 0.66666666666667 0.33333333333333 0.75536669226685 114.818 > 5 19 In 0.16666666666667 0.83333333333333 0.75536669226685 114.818 > 5 20 In 0.66666666666667 0.83333333333333 0.75536669226685 114.818 > 5 21 In 0.33333333333333 0.16666666666667 0.24463330773315 114.818 > 6 22 In 0.83333333333333 0.16666666666667 0.24463330773315 114.818 > 6 23 In 0.33333333333333 0.66666666666667 0.24463330773315 114.818 > 6 24 In 0.83333333333333 0.66666666666667 0.24463330773315 114.818 > 6 *25 In 0.16666666666667 0.33333333333333 0.50291038086129 114.818 > 7 26 In 0.66666666666667 0.33333333333333 0.50291038086129 114.818 > 7 27 In 0.16666666666667 0.83333333333333 0.50291038086129 114.818 > 7 28 In 0.66666666666667 0.83333333333333 0.50291038086129 114.818 > 7 29 In 0.33333333333333 0.16666666666667 0.49708961913871 114.818 > 8 30 In 0.83333333333333 0.16666666666667 0.49708961913871 114.818 > 8 31 In 0.33333333333333 0.66666666666667 0.49708961913871 114.818 > 8 32 In 0.83333333333333 0.66666666666667 0.49708961913871 114.818 > 8 *33 Br 0.14131416376934 0.45059725424371 0.87891445584383 79.904 > 9 34 Br 0.64131416376935 0.45059725424371 0.87891445584383 79.904 > 9 35 Br 0.14131416376934 0.95059725424371 0.87891445584383 79.904 > 9 36 Br 0.64131416376935 0.95059725424371 0.87891445584383 79.904 > 9 37 Br 0.30928309047437 0.35868583623065 0.87891445584383 79.904 > 10 38 Br 0.80928309047437 0.35868583623065 0.87891445584383 79.904 > 10 39 Br 0.30928309047437 0.85868583623065 0.87891445584383 79.904 > 10 40 Br 0.80928309047437 0.85868583623065 0.87891445584383 79.904 > 10 41 Br 0.04940274575629 0.19071690952563 0.87891445584383 79.904 > 11 42 Br 0.54940274575629 0.19071690952563 0.87891445584383 79.904 > 11 43 Br 0.04940274575629 0.69071690952563 0.87891445584383 79.904 > 11 44 Br 0.54940274575629 0.69071690952563 0.87891445584383 79.904 > 11 45 Br 0.35868583623065 0.04940274575629 0.12108554415617 79.904 > 12 46 Br 0.85868583623065 0.04940274575629 0.12108554415617 79.904 > 12 47 Br 0.35868583623065 0.54940274575629 0.12108554415617 79.904 > 12 48 Br 0.85868583623065 0.54940274575629 0.12108554415617 79.904 > 12 49 Br 0.19071690952563 0.14131416376934 0.12108554415617 79.904 > 13 50 Br 0.69071690952563 0.14131416376934 0.12108554415617 79.904 > 13 51 Br 0.19071690952563 0.64131416376935 0.12108554415617 79.904 > 13 52 Br 0.69071690952563 0.64131416376935 0.12108554415617 79.904 > 13 53 Br 0.45059725424371 0.30928309047437 0.12108554415617 79.904 > 14 54 Br 0.95059725424371 0.30928309047437 0.12108554415617 79.904 > 14 55 Br 0.45059725424371 0.80928309047437 0.12108554415617 79.904 > 14 56 Br 0.95059725424371 0.80928309047437 0.12108554415617 79.904 > 14 *57 Br 0.04150159821679 0.19653479560038 0.37637696105294 79.904 > 15 58 Br 0.54150159821679 0.19653479560038 0.37637696105294 79.904 > 15 59 Br 0.04150159821679 0.69653479560038 0.37637696105294 79.904 > 15 60 Br 0.54150159821679 0.69653479560038 0.37637696105294 79.904 > 15 61 Br 0.15503319738359 0.45849840178321 0.37637696105294 79.904 > 16 62 Br 0.65503319738359 0.45849840178321 0.37637696105294 79.904 > 16 63 Br 0.15503319738359 0.95849840178321 0.37637696105294 79.904 > 16 64 Br 0.65503319738359 0.95849840178321 0.37637696105294 79.904 > 16 65 Br 0.30346520439962 0.34496680261641 0.37637696105294 79.904 > 17 66 Br 0.80346520439962 0.34496680261641 0.37637696105294 79.904 > 17 67 Br 0.30346520439962 0.84496680261641 0.37637696105294 79.904 > 17 68 Br 0.80346520439962 0.84496680261641 0.37637696105294 79.904 > 17 69 Br 0.45849840178321 0.30346520439962 0.62362303894706 79.904 > 18 70 Br 0.95849840178321 0.30346520439962 0.62362303894706 79.904 > 18 71 Br 0.45849840178321 0.80346520439962 0.62362303894706 79.904 > 18 72 Br 0.95849840178321 0.80346520439962 0.62362303894706 79.904 > 18 73 Br 0.34496680261641 0.04150159821679 0.62362303894706 79.904 > 19 74 Br 0.84496680261641 0.04150159821679 0.62362303894706 79.904 > 19 75 Br 0.34496680261641 0.54150159821679 0.62362303894706 79.904 > 19 76 Br 0.84496680261641 0.54150159821679 0.62362303894706 79.904 > 19 77 Br 0.19653479560038 0.15503319738359 0.62362303894706 79.904 > 20 78 Br 0.69653479560038 0.15503319738359 0.62362303894706 79.904 > 20 79 Br 0.19653479560038 0.65503319738359 0.62362303894706 79.904 > 20 80 Br 0.69653479560038 0.65503319738359 0.62362303894706 79.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5621724 0.0000001 0.0000000 -0.0000001 3.5621724 0.0000000 0.0000000 0.0000000 3.9585242 -------------------------- Born effective charges -------------------------- 1 K 1.1261993 -0.0681811 0.0000000 0.0681811 1.1261993 -0.0000000 0.0000000 -0.0000000 1.6314423 2 K 1.1261993 -0.0681811 0.0000000 0.0681811 1.1261993 -0.0000000 0.0000000 -0.0000000 1.6314423 3 K 1.4835484 0.1641240 0.0000000 -0.1641240 1.4835484 -0.0000000 0.0000000 -0.0000000 0.8721965 4 K 1.4835484 0.1641240 0.0000000 -0.1641240 1.4835484 -0.0000000 0.0000000 -0.0000000 0.8721965 5 In 2.2745863 -0.1525209 0.0000000 0.1525209 2.2745863 -0.0000000 0.0000000 -0.0000000 2.4211969 6 In 2.2745863 -0.1525209 0.0000000 0.1525209 2.2745863 -0.0000000 0.0000000 -0.0000000 2.4211969 7 In 2.5643272 0.1695121 0.0000000 -0.1695121 2.5643272 -0.0000000 0.0000000 -0.0000000 2.0265813 8 In 2.5643272 0.1695121 0.0000000 -0.1695121 2.5643272 -0.0000000 0.0000000 -0.0000000 2.0265813 9 Br -1.0746260 0.3624433 0.2159672 0.3107613 -1.1965779 -0.2735668 0.2966481 -0.3914850 -1.2651628 10 Br -1.4575961 -0.0896534 -0.3448994 -0.1413354 -0.8136078 -0.0502497 -0.4873600 -0.0611623 -1.2651628 11 Br -0.8745837 -0.1952669 0.1289322 -0.2469489 -1.3966201 0.3238165 0.1907119 0.4526473 -1.2651628 12 Br -1.0746260 0.3624433 0.2159672 0.3107613 -1.1965779 -0.2735668 0.2966481 -0.3914850 -1.2651628 13 Br -1.4575961 -0.0896534 -0.3448994 -0.1413354 -0.8136078 -0.0502497 -0.4873600 -0.0611623 -1.2651628 14 Br -0.8745837 -0.1952669 0.1289322 -0.2469489 -1.3966201 0.3238165 0.1907119 0.4526473 -1.2651628 15 Br -1.2696324 -0.5179105 -0.2426435 -0.3909391 -1.4249379 -0.4876725 -0.2474424 -0.5508444 -1.0519763 16 Br -0.9925681 0.2309760 -0.3010150 0.3579474 -1.7020022 0.4539717 -0.3533240 0.4897136 -1.0519763 17 Br -1.7796550 0.0964774 0.5436585 0.2234488 -0.9149153 0.0337008 0.6007664 0.0611308 -1.0519763 18 Br -1.2696324 -0.5179105 -0.2426435 -0.3909391 -1.4249379 -0.4876725 -0.2474424 -0.5508444 -1.0519763 19 Br -0.9925681 0.2309760 -0.3010150 0.3579474 -1.7020022 0.4539717 -0.3533240 0.4897136 -1.0519763 20 Br -1.7796550 0.0964774 0.5436585 0.2234488 -0.9149153 0.0337008 0.6007664 0.0611308 -1.0519763 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 592 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 235 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 62 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 553 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 7 --- Block_size: 508 Use submatrix version of eigh solver. (1) Block: 508 / 508 (2) Block: 250 / 508 (2) 242 eigenvectors found. (2) Block: 508 / 508 (2) 250 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 500 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 7 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1211), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (160, 154), data: True |-- (508, 500), data: False |-- (508, 500), data: False |-- (508, 8), data: (508, 16) @ (16, 8) |-- (258, 250), data: True |-- (250, 242), data: True |-- (568, 553), data: False |-- (568, 553), data: False |-- (568, 19), data: (568, 34) @ (34, 19) |-- (68, 62), data: True |-- (250, 237), data: True |-- (250, 235), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 1.076 Solver_block: 200 / 400 - Time: 1.081 Solver_block: 300 / 400 - Time: 1.128 Solver_block: 400 / 400 - Time: 1.098 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.414 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 240/240 Permutation basis: 7440/7440 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1240 Number of blocks in projector: 592 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 235 eigenvectors found. (2) Block: 500 / 568 (2) 237 eigenvectors found. (2) Block: 568 / 568 (2) 62 eigenvectors found. (2) Complementary block size: 34 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 553 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 7 --- Block_size: 508 Use submatrix version of eigh solver. (1) Block: 508 / 508 (2) Block: 250 / 508 (2) 242 eigenvectors found. (2) Block: 508 / 508 (2) 250 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 500 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 7 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1240, 1211), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (160, 154), data: True |-- (508, 500), data: False |-- (508, 500), data: False |-- (508, 8), data: (508, 16) @ (16, 8) |-- (258, 250), data: True |-- (250, 242), data: True |-- (568, 553), data: False |-- (568, 553), data: False |-- (568, 19), data: (568, 34) @ (34, 19) |-- (68, 62), data: True |-- (250, 237), data: True |-- (250, 235), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:16:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:16:55]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 8.484861208892173 0.000000000000000 0.000000000000000 b -4.242430604446087 7.348105354485765 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): 1 K 0.33333333333333 0.66666666666667 0.12846094355257 39.098 2 K 0.66666666666667 0.33333333333333 0.87153905644743 39.098 3 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 4 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 5 In 0.33333333333333 0.66666666666667 0.75536669226685 114.818 6 In 0.66666666666667 0.33333333333333 0.24463330773315 114.818 7 In 0.33333333333333 0.66666666666667 0.50291038086129 114.818 8 In 0.66666666666667 0.33333333333333 0.49708961913871 114.818 9 Br 0.28262832753869 0.90119450848743 0.87891445584383 79.904 10 Br 0.61856618094874 0.71737167246131 0.87891445584383 79.904 11 Br 0.09880549151257 0.38143381905126 0.87891445584383 79.904 12 Br 0.71737167246131 0.09880549151257 0.12108554415617 79.904 13 Br 0.38143381905126 0.28262832753869 0.12108554415617 79.904 14 Br 0.90119450848743 0.61856618094874 0.12108554415617 79.904 15 Br 0.08300319643359 0.39306959120077 0.37637696105294 79.904 16 Br 0.31006639476718 0.91699680356641 0.37637696105294 79.904 17 Br 0.60693040879923 0.68993360523282 0.37637696105294 79.904 18 Br 0.91699680356641 0.60693040879923 0.62362303894706 79.904 19 Br 0.68993360523282 0.08300319643359 0.62362303894706 79.904 20 Br 0.39306959120077 0.31006639476718 0.62362303894706 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.969722417784347 0.000000000000000 0.000000000000000 b -8.484861208892173 14.696210708971529 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.12846094355257 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.12846094355257 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.12846094355257 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.12846094355257 39.098 > 1 5 K 0.33333333333333 0.16666666666667 0.87153905644743 39.098 > 5 6 K 0.83333333333333 0.16666666666667 0.87153905644743 39.098 > 5 7 K 0.33333333333333 0.66666666666667 0.87153905644743 39.098 > 5 8 K 0.83333333333333 0.66666666666667 0.87153905644743 39.098 > 5 9 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.73362129667087 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.73362129667087 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.73362129667087 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 > 13 14 K 0.50000000000000 0.00000000000000 0.26637870332913 39.098 > 13 15 K 0.00000000000000 0.50000000000000 0.26637870332913 39.098 > 13 16 K 0.50000000000000 0.50000000000000 0.26637870332913 39.098 > 13 17 In 0.16666666666667 0.33333333333333 0.75536669226685 114.818 > 17 18 In 0.66666666666667 0.33333333333333 0.75536669226685 114.818 > 17 19 In 0.16666666666667 0.83333333333333 0.75536669226685 114.818 > 17 20 In 0.66666666666667 0.83333333333333 0.75536669226685 114.818 > 17 21 In 0.33333333333333 0.16666666666667 0.24463330773315 114.818 > 21 22 In 0.83333333333333 0.16666666666667 0.24463330773315 114.818 > 21 23 In 0.33333333333333 0.66666666666667 0.24463330773315 114.818 > 21 24 In 0.83333333333333 0.66666666666667 0.24463330773315 114.818 > 21 25 In 0.16666666666667 0.33333333333333 0.50291038086129 114.818 > 25 26 In 0.66666666666667 0.33333333333333 0.50291038086129 114.818 > 25 27 In 0.16666666666667 0.83333333333333 0.50291038086129 114.818 > 25 28 In 0.66666666666667 0.83333333333333 0.50291038086129 114.818 > 25 29 In 0.33333333333333 0.16666666666667 0.49708961913871 114.818 > 29 30 In 0.83333333333333 0.16666666666667 0.49708961913871 114.818 > 29 31 In 0.33333333333333 0.66666666666667 0.49708961913871 114.818 > 29 32 In 0.83333333333333 0.66666666666667 0.49708961913871 114.818 > 29 33 Br 0.14131416376934 0.45059725424371 0.87891445584383 79.904 > 33 34 Br 0.64131416376935 0.45059725424371 0.87891445584383 79.904 > 33 35 Br 0.14131416376934 0.95059725424371 0.87891445584383 79.904 > 33 36 Br 0.64131416376935 0.95059725424371 0.87891445584383 79.904 > 33 37 Br 0.30928309047437 0.35868583623065 0.87891445584383 79.904 > 37 38 Br 0.80928309047437 0.35868583623065 0.87891445584383 79.904 > 37 39 Br 0.30928309047437 0.85868583623065 0.87891445584383 79.904 > 37 40 Br 0.80928309047437 0.85868583623065 0.87891445584383 79.904 > 37 41 Br 0.04940274575629 0.19071690952563 0.87891445584383 79.904 > 41 42 Br 0.54940274575629 0.19071690952563 0.87891445584383 79.904 > 41 43 Br 0.04940274575629 0.69071690952563 0.87891445584383 79.904 > 41 44 Br 0.54940274575629 0.69071690952563 0.87891445584383 79.904 > 41 45 Br 0.35868583623065 0.04940274575629 0.12108554415617 79.904 > 45 46 Br 0.85868583623065 0.04940274575629 0.12108554415617 79.904 > 45 47 Br 0.35868583623065 0.54940274575629 0.12108554415617 79.904 > 45 48 Br 0.85868583623065 0.54940274575629 0.12108554415617 79.904 > 45 49 Br 0.19071690952563 0.14131416376934 0.12108554415617 79.904 > 49 50 Br 0.69071690952563 0.14131416376934 0.12108554415617 79.904 > 49 51 Br 0.19071690952563 0.64131416376935 0.12108554415617 79.904 > 49 52 Br 0.69071690952563 0.64131416376935 0.12108554415617 79.904 > 49 53 Br 0.45059725424371 0.30928309047437 0.12108554415617 79.904 > 53 54 Br 0.95059725424371 0.30928309047437 0.12108554415617 79.904 > 53 55 Br 0.45059725424371 0.80928309047437 0.12108554415617 79.904 > 53 56 Br 0.95059725424371 0.80928309047437 0.12108554415617 79.904 > 53 57 Br 0.04150159821679 0.19653479560038 0.37637696105294 79.904 > 57 58 Br 0.54150159821679 0.19653479560038 0.37637696105294 79.904 > 57 59 Br 0.04150159821679 0.69653479560038 0.37637696105294 79.904 > 57 60 Br 0.54150159821679 0.69653479560038 0.37637696105294 79.904 > 57 61 Br 0.15503319738359 0.45849840178321 0.37637696105294 79.904 > 61 62 Br 0.65503319738359 0.45849840178321 0.37637696105294 79.904 > 61 63 Br 0.15503319738359 0.95849840178321 0.37637696105294 79.904 > 61 64 Br 0.65503319738359 0.95849840178321 0.37637696105294 79.904 > 61 65 Br 0.30346520439962 0.34496680261641 0.37637696105294 79.904 > 65 66 Br 0.80346520439962 0.34496680261641 0.37637696105294 79.904 > 65 67 Br 0.30346520439962 0.84496680261641 0.37637696105294 79.904 > 65 68 Br 0.80346520439962 0.84496680261641 0.37637696105294 79.904 > 65 69 Br 0.45849840178321 0.30346520439962 0.62362303894706 79.904 > 69 70 Br 0.95849840178321 0.30346520439962 0.62362303894706 79.904 > 69 71 Br 0.45849840178321 0.80346520439962 0.62362303894706 79.904 > 69 72 Br 0.95849840178321 0.80346520439962 0.62362303894706 79.904 > 69 73 Br 0.34496680261641 0.04150159821679 0.62362303894706 79.904 > 73 74 Br 0.84496680261641 0.04150159821679 0.62362303894706 79.904 > 73 75 Br 0.34496680261641 0.54150159821679 0.62362303894706 79.904 > 73 76 Br 0.84496680261641 0.54150159821679 0.62362303894706 79.904 > 73 77 Br 0.19653479560038 0.15503319738359 0.62362303894706 79.904 > 77 78 Br 0.69653479560038 0.15503319738359 0.62362303894706 79.904 > 77 79 Br 0.19653479560038 0.65503319738359 0.62362303894706 79.904 > 77 80 Br 0.69653479560038 0.65503319738359 0.62362303894706 79.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.5621724 0.0000001 0.0000000 -0.0000001 3.5621724 0.0000000 0.0000000 0.0000000 3.9585242 -------------------------- Born effective charges -------------------------- 1 K 1.1261993 -0.0681811 0.0000000 0.0681811 1.1261993 -0.0000000 0.0000000 -0.0000000 1.6314423 2 K 1.1261993 -0.0681811 0.0000000 0.0681811 1.1261993 -0.0000000 0.0000000 -0.0000000 1.6314423 3 K 1.4835484 0.1641240 0.0000000 -0.1641240 1.4835484 -0.0000000 0.0000000 -0.0000000 0.8721965 4 K 1.4835484 0.1641240 0.0000000 -0.1641240 1.4835484 -0.0000000 0.0000000 -0.0000000 0.8721965 5 In 2.2745863 -0.1525209 0.0000000 0.1525209 2.2745863 -0.0000000 0.0000000 -0.0000000 2.4211969 6 In 2.2745863 -0.1525209 0.0000000 0.1525209 2.2745863 -0.0000000 0.0000000 -0.0000000 2.4211969 7 In 2.5643272 0.1695121 0.0000000 -0.1695121 2.5643272 -0.0000000 0.0000000 -0.0000000 2.0265813 8 In 2.5643272 0.1695121 0.0000000 -0.1695121 2.5643272 -0.0000000 0.0000000 -0.0000000 2.0265813 9 Br -1.0746260 0.3624433 0.2159672 0.3107613 -1.1965779 -0.2735668 0.2966481 -0.3914850 -1.2651628 10 Br -1.4575961 -0.0896534 -0.3448994 -0.1413354 -0.8136078 -0.0502497 -0.4873600 -0.0611623 -1.2651628 11 Br -0.8745837 -0.1952669 0.1289322 -0.2469489 -1.3966201 0.3238165 0.1907119 0.4526473 -1.2651628 12 Br -1.0746260 0.3624433 0.2159672 0.3107613 -1.1965779 -0.2735668 0.2966481 -0.3914850 -1.2651628 13 Br -1.4575961 -0.0896534 -0.3448994 -0.1413354 -0.8136078 -0.0502497 -0.4873600 -0.0611623 -1.2651628 14 Br -0.8745837 -0.1952669 0.1289322 -0.2469489 -1.3966201 0.3238165 0.1907119 0.4526473 -1.2651628 15 Br -1.2696324 -0.5179105 -0.2426435 -0.3909391 -1.4249379 -0.4876725 -0.2474424 -0.5508444 -1.0519763 16 Br -0.9925681 0.2309760 -0.3010150 0.3579474 -1.7020022 0.4539717 -0.3533240 0.4897136 -1.0519763 17 Br -1.7796550 0.0964774 0.5436585 0.2234488 -0.9149153 0.0337008 0.6007664 0.0611308 -1.0519763 18 Br -1.2696324 -0.5179105 -0.2426435 -0.3909391 -1.4249379 -0.4876725 -0.2474424 -0.5508444 -1.0519763 19 Br -0.9925681 0.2309760 -0.3010150 0.3579474 -1.7020022 0.4539717 -0.3533240 0.4897136 -1.0519763 20 Br -1.7796550 0.0964774 0.5436585 0.2234488 -0.9149153 0.0337008 0.6007664 0.0611308 -1.0519763 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, 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[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000026 (yyy) 0.00000026 (yyy) 0.00000026 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000029 (zy) -0.00000029 (zy) 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 07:17:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:17:07]------------------------- 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 8.484861208892173 0.000000000000000 0.000000000000000 b -4.242430604446087 7.348105354485765 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): 1 K 0.33333333333333 0.66666666666667 0.12846094355257 39.098 2 K 0.66666666666667 0.33333333333333 0.87153905644743 39.098 3 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 4 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 5 In 0.33333333333333 0.66666666666667 0.75536669226685 114.818 6 In 0.66666666666667 0.33333333333333 0.24463330773315 114.818 7 In 0.33333333333333 0.66666666666667 0.50291038086129 114.818 8 In 0.66666666666667 0.33333333333333 0.49708961913871 114.818 9 Br 0.28262832753869 0.90119450848743 0.87891445584383 79.904 10 Br 0.61856618094874 0.71737167246131 0.87891445584383 79.904 11 Br 0.09880549151257 0.38143381905126 0.87891445584383 79.904 12 Br 0.71737167246131 0.09880549151257 0.12108554415617 79.904 13 Br 0.38143381905126 0.28262832753869 0.12108554415617 79.904 14 Br 0.90119450848743 0.61856618094874 0.12108554415617 79.904 15 Br 0.08300319643359 0.39306959120077 0.37637696105294 79.904 16 Br 0.31006639476718 0.91699680356641 0.37637696105294 79.904 17 Br 0.60693040879923 0.68993360523282 0.37637696105294 79.904 18 Br 0.91699680356641 0.60693040879923 0.62362303894706 79.904 19 Br 0.68993360523282 0.08300319643359 0.62362303894706 79.904 20 Br 0.39306959120077 0.31006639476718 0.62362303894706 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.969722417784347 0.000000000000000 0.000000000000000 b -8.484861208892173 14.696210708971529 0.000000000000000 c 0.000000000000000 0.000000000000000 10.800932810000001 Atomic positions (fractional): 1 K 0.16666666666667 0.33333333333333 0.12846094355257 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.12846094355257 39.098 > 1 3 K 0.16666666666667 0.83333333333333 0.12846094355257 39.098 > 1 4 K 0.66666666666667 0.83333333333333 0.12846094355257 39.098 > 1 5 K 0.33333333333333 0.16666666666667 0.87153905644743 39.098 > 5 6 K 0.83333333333333 0.16666666666667 0.87153905644743 39.098 > 5 7 K 0.33333333333333 0.66666666666667 0.87153905644743 39.098 > 5 8 K 0.83333333333333 0.66666666666667 0.87153905644743 39.098 > 5 9 K 0.00000000000000 0.00000000000000 0.73362129667087 39.098 > 9 10 K 0.50000000000000 0.00000000000000 0.73362129667087 39.098 > 9 11 K 0.00000000000000 0.50000000000000 0.73362129667087 39.098 > 9 12 K 0.50000000000000 0.50000000000000 0.73362129667087 39.098 > 9 13 K 0.00000000000000 0.00000000000000 0.26637870332913 39.098 > 13 14 K 0.50000000000000 0.00000000000000 0.26637870332913 39.098 > 13 15 K 0.00000000000000 0.50000000000000 0.26637870332913 39.098 > 13 16 K 0.50000000000000 0.50000000000000 0.26637870332913 39.098 > 13 17 In 0.16666666666667 0.33333333333333 0.75536669226685 114.818 > 17 18 In 0.66666666666667 0.33333333333333 0.75536669226685 114.818 > 17 19 In 0.16666666666667 0.83333333333333 0.75536669226685 114.818 > 17 20 In 0.66666666666667 0.83333333333333 0.75536669226685 114.818 > 17 21 In 0.33333333333333 0.16666666666667 0.24463330773315 114.818 > 21 22 In 0.83333333333333 0.16666666666667 0.24463330773315 114.818 > 21 23 In 0.33333333333333 0.66666666666667 0.24463330773315 114.818 > 21 24 In 0.83333333333333 0.66666666666667 0.24463330773315 114.818 > 21 25 In 0.16666666666667 0.33333333333333 0.50291038086129 114.818 > 25 26 In 0.66666666666667 0.33333333333333 0.50291038086129 114.818 > 25 27 In 0.16666666666667 0.83333333333333 0.50291038086129 114.818 > 25 28 In 0.66666666666667 0.83333333333333 0.50291038086129 114.818 > 25 29 In 0.33333333333333 0.16666666666667 0.49708961913871 114.818 > 29 30 In 0.83333333333333 0.16666666666667 0.49708961913871 114.818 > 29 31 In 0.33333333333333 0.66666666666667 0.49708961913871 114.818 > 29 32 In 0.83333333333333 0.66666666666667 0.49708961913871 114.818 > 29 33 Br 0.14131416376934 0.45059725424371 0.87891445584383 79.904 > 33 34 Br 0.64131416376935 0.45059725424371 0.87891445584383 79.904 > 33 35 Br 0.14131416376934 0.95059725424371 0.87891445584383 79.904 > 33 36 Br 0.64131416376935 0.95059725424371 0.87891445584383 79.904 > 33 37 Br 0.30928309047437 0.35868583623065 0.87891445584383 79.904 > 37 38 Br 0.80928309047437 0.35868583623065 0.87891445584383 79.904 > 37 39 Br 0.30928309047437 0.85868583623065 0.87891445584383 79.904 > 37 40 Br 0.80928309047437 0.85868583623065 0.87891445584383 79.904 > 37 41 Br 0.04940274575629 0.19071690952563 0.87891445584383 79.904 > 41 42 Br 0.54940274575629 0.19071690952563 0.87891445584383 79.904 > 41 43 Br 0.04940274575629 0.69071690952563 0.87891445584383 79.904 > 41 44 Br 0.54940274575629 0.69071690952563 0.87891445584383 79.904 > 41 45 Br 0.35868583623065 0.04940274575629 0.12108554415617 79.904 > 45 46 Br 0.85868583623065 0.04940274575629 0.12108554415617 79.904 > 45 47 Br 0.35868583623065 0.54940274575629 0.12108554415617 79.904 > 45 48 Br 0.85868583623065 0.54940274575629 0.12108554415617 79.904 > 45 49 Br 0.19071690952563 0.14131416376934 0.12108554415617 79.904 > 49 50 Br 0.69071690952563 0.14131416376934 0.12108554415617 79.904 > 49 51 Br 0.19071690952563 0.64131416376935 0.12108554415617 79.904 > 49 52 Br 0.69071690952563 0.64131416376935 0.12108554415617 79.904 > 49 53 Br 0.45059725424371 0.30928309047437 0.12108554415617 79.904 > 53 54 Br 0.95059725424371 0.30928309047437 0.12108554415617 79.904 > 53 55 Br 0.45059725424371 0.80928309047437 0.12108554415617 79.904 > 53 56 Br 0.95059725424371 0.80928309047437 0.12108554415617 79.904 > 53 57 Br 0.04150159821679 0.19653479560038 0.37637696105294 79.904 > 57 58 Br 0.54150159821679 0.19653479560038 0.37637696105294 79.904 > 57 59 Br 0.04150159821679 0.69653479560038 0.37637696105294 79.904 > 57 60 Br 0.54150159821679 0.69653479560038 0.37637696105294 79.904 > 57 61 Br 0.15503319738359 0.45849840178321 0.37637696105294 79.904 > 61 62 Br 0.65503319738359 0.45849840178321 0.37637696105294 79.904 > 61 63 Br 0.15503319738359 0.95849840178321 0.37637696105294 79.904 > 61 64 Br 0.65503319738359 0.95849840178321 0.37637696105294 79.904 > 61 65 Br 0.30346520439962 0.34496680261641 0.37637696105294 79.904 > 65 66 Br 0.80346520439962 0.34496680261641 0.37637696105294 79.904 > 65 67 Br 0.30346520439962 0.84496680261641 0.37637696105294 79.904 > 65 68 Br 0.80346520439962 0.84496680261641 0.37637696105294 79.904 > 65 69 Br 0.45849840178321 0.30346520439962 0.62362303894706 79.904 > 69 70 Br 0.95849840178321 0.30346520439962 0.62362303894706 79.904 > 69 71 Br 0.45849840178321 0.80346520439962 0.62362303894706 79.904 > 69 72 Br 0.95849840178321 0.80346520439962 0.62362303894706 79.904 > 69 73 Br 0.34496680261641 0.04150159821679 0.62362303894706 79.904 > 73 74 Br 0.84496680261641 0.04150159821679 0.62362303894706 79.904 > 73 75 Br 0.34496680261641 0.54150159821679 0.62362303894706 79.904 > 73 76 Br 0.84496680261641 0.54150159821679 0.62362303894706 79.904 > 73 77 Br 0.19653479560038 0.15503319738359 0.62362303894706 79.904 > 77 78 Br 0.69653479560038 0.15503319738359 0.62362303894706 79.904 > 77 79 Br 0.19653479560038 0.65503319738359 0.62362303894706 79.904 > 77 80 Br 0.69653479560038 0.65503319738359 0.62362303894706 79.904 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.5621724 0.0000001 0.0000000 -0.0000001 3.5621724 0.0000000 0.0000000 0.0000000 3.9585242 -------------------------- Born effective charges -------------------------- 1 K 1.1261993 -0.0681811 0.0000000 0.0681811 1.1261993 -0.0000000 0.0000000 -0.0000000 1.6314423 2 K 1.1261993 -0.0681811 0.0000000 0.0681811 1.1261993 -0.0000000 0.0000000 -0.0000000 1.6314423 3 K 1.4835484 0.1641240 0.0000000 -0.1641240 1.4835484 -0.0000000 0.0000000 -0.0000000 0.8721965 4 K 1.4835484 0.1641240 0.0000000 -0.1641240 1.4835484 -0.0000000 0.0000000 -0.0000000 0.8721965 5 In 2.2745863 -0.1525209 0.0000000 0.1525209 2.2745863 -0.0000000 0.0000000 -0.0000000 2.4211969 6 In 2.2745863 -0.1525209 0.0000000 0.1525209 2.2745863 -0.0000000 0.0000000 -0.0000000 2.4211969 7 In 2.5643272 0.1695121 0.0000000 -0.1695121 2.5643272 -0.0000000 0.0000000 -0.0000000 2.0265813 8 In 2.5643272 0.1695121 0.0000000 -0.1695121 2.5643272 -0.0000000 0.0000000 -0.0000000 2.0265813 9 Br -1.0746260 0.3624433 0.2159672 0.3107613 -1.1965779 -0.2735668 0.2966481 -0.3914850 -1.2651628 10 Br -1.4575961 -0.0896534 -0.3448994 -0.1413354 -0.8136078 -0.0502497 -0.4873600 -0.0611623 -1.2651628 11 Br -0.8745837 -0.1952669 0.1289322 -0.2469489 -1.3966201 0.3238165 0.1907119 0.4526473 -1.2651628 12 Br -1.0746260 0.3624433 0.2159672 0.3107613 -1.1965779 -0.2735668 0.2966481 -0.3914850 -1.2651628 13 Br -1.4575961 -0.0896534 -0.3448994 -0.1413354 -0.8136078 -0.0502497 -0.4873600 -0.0611623 -1.2651628 14 Br -0.8745837 -0.1952669 0.1289322 -0.2469489 -1.3966201 0.3238165 0.1907119 0.4526473 -1.2651628 15 Br -1.2696324 -0.5179105 -0.2426435 -0.3909391 -1.4249379 -0.4876725 -0.2474424 -0.5508444 -1.0519763 16 Br -0.9925681 0.2309760 -0.3010150 0.3579474 -1.7020022 0.4539717 -0.3533240 0.4897136 -1.0519763 17 Br -1.7796550 0.0964774 0.5436585 0.2234488 -0.9149153 0.0337008 0.6007664 0.0611308 -1.0519763 18 Br -1.2696324 -0.5179105 -0.2426435 -0.3909391 -1.4249379 -0.4876725 -0.2474424 -0.5508444 -1.0519763 19 Br -0.9925681 0.2309760 -0.3010150 0.3579474 -1.7020022 0.4539717 -0.3533240 0.4897136 -1.0519763 20 Br -1.7796550 0.0964774 0.5436585 0.2234488 -0.9149153 0.0337008 0.6007664 0.0611308 -1.0519763 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000026 (yyy) 0.00000026 (yyy) 0.00000026 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 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: 0.47, Number of G-points: 293, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/43) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.841 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.363 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.382 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.605 ( 0.000 0.000 0.000) 0.000 1.700 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.877 ( 0.000 0.000 0.000) 0.000 1.934 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.040 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.199 ( 0.000 0.000 0.000) 0.000 2.221 ( 0.000 0.000 0.000) 0.000 2.336 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.887 ( 0.000 0.000 0.000) 0.000 2.972 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.517 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.564 ( 0.000 0.000 0.000) 0.000 3.905 ( 0.000 0.000 0.000) 0.000 4.017 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.161 ( 0.000 0.000 0.000) 0.000 5.300 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.431 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 5.444 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 7.067 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/43) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 6.317 9.960 4.865) 12.758 0.264 ( 14.251 2.464 1.307) 14.522 0.486 ( 20.194 12.234 -2.657) 23.760 0.795 ( -1.321 -0.547 -1.534) 2.097 0.827 ( 0.644 0.253 -1.617) 1.759 0.855 ( 4.325 2.361 2.994) 5.766 1.054 ( -5.649 -3.631 0.652) 6.747 1.115 ( -2.186 -0.784 -1.848) 2.968 1.203 ( -3.449 -1.948 -0.461) 3.988 1.263 ( -4.993 -1.006 1.521) 5.315 1.301 ( -3.236 -3.683 -2.352) 5.438 1.376 ( -0.731 -3.545 0.045) 3.620 1.403 ( -1.025 -0.597 0.938) 1.512 1.448 ( -0.995 3.981 -0.723) 4.167 1.468 ( 0.451 0.334 2.942) 2.995 1.493 ( 2.960 0.381 -0.949) 3.132 1.596 ( 0.377 -1.586 -0.117) 1.635 1.622 ( 0.227 0.966 -0.545) 1.132 1.680 ( -2.261 -0.859 1.209) 2.704 1.759 ( -1.802 -0.838 0.489) 2.047 1.845 ( -1.575 -3.205 0.619) 3.624 1.860 ( -1.946 1.425 0.334) 2.434 1.912 ( -0.364 -0.035 -1.035) 1.097 1.942 ( -2.750 -1.860 -0.440) 3.350 2.012 ( -3.711 2.331 -0.241) 4.389 2.041 ( -0.917 -2.752 -0.108) 2.903 2.089 ( 1.677 -2.651 -0.453) 3.170 2.115 ( 1.802 0.469 0.441) 1.914 2.174 ( -1.295 0.458 -1.280) 1.878 2.277 ( 4.797 3.045 0.637) 5.717 2.292 ( 0.435 -0.084 1.040) 1.130 2.419 ( 0.183 2.918 0.872) 3.051 2.445 ( -0.429 -1.618 0.172) 1.683 2.476 ( 3.054 -1.045 -0.003) 3.228 2.505 ( 1.670 2.485 0.503) 3.036 2.533 ( 3.629 -2.496 -2.003) 4.839 2.541 ( 1.100 5.822 -0.962) 6.003 2.661 ( -0.451 0.409 9.832) 9.851 2.706 ( 0.833 -0.424 -7.804) 7.860 2.882 ( -0.408 -0.235 -0.032) 0.472 2.961 ( -0.838 -0.499 -0.502) 1.097 3.245 ( -2.973 -1.703 0.175) 3.431 3.513 ( -0.583 -0.785 0.075) 0.980 3.558 ( -1.184 0.874 0.157) 1.480 3.578 ( 1.406 0.169 0.550) 1.519 3.653 ( -4.724 -3.046 -1.425) 5.798 3.989 ( 3.416 1.355 -0.769) 3.754 4.025 ( 2.036 1.708 0.775) 2.768 5.078 ( -0.588 -0.348 -0.156) 0.701 5.167 ( 0.919 -0.417 -0.834) 1.309 5.171 ( 0.434 1.179 1.018) 1.616 5.222 ( -0.008 0.000 -0.798) 0.798 5.295 ( -0.444 -0.286 -0.360) 0.639 5.307 ( -0.963 -0.664 1.869) 2.205 5.390 ( -1.870 -0.292 1.819) 2.625 5.436 ( 0.872 -0.658 -1.408) 1.782 5.507 ( 3.167 2.357 -1.332) 4.166 6.052 ( -1.252 -0.729 0.327) 1.485 6.889 ( 0.542 0.313 -0.023) 0.627 7.058 ( -0.758 -0.440 0.019) 0.877 ======================= Grid point 2 (3/43) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 6.210 8.857 3.704) 11.434 0.525 ( 13.691 2.498 1.611) 14.010 0.742 ( -1.412 0.489 -1.190) 1.910 0.835 ( 1.869 1.850 -3.848) 4.661 0.921 ( 10.037 5.118 -0.894) 11.302 0.935 ( 1.610 -0.088 -0.414) 1.664 0.965 ( 1.414 -0.292 2.835) 3.181 1.066 ( -1.850 -0.800 -1.828) 2.721 1.112 ( -4.333 -0.574 -0.333) 4.384 1.182 ( -6.168 2.102 0.643) 6.548 1.202 ( -1.985 -5.503 -1.343) 6.003 1.303 ( -4.115 -4.703 -0.401) 6.262 1.342 ( -1.823 -1.865 1.627) 3.074 1.401 ( -3.998 -2.520 -0.432) 4.745 1.465 ( -1.029 -2.260 -1.820) 3.078 1.496 ( -1.810 3.462 2.744) 4.774 1.575 ( 1.984 -3.349 2.161) 4.452 1.634 ( -2.701 2.257 1.601) 3.867 1.674 ( 2.128 -0.308 -1.833) 2.825 1.758 ( -1.212 -0.194 2.642) 2.913 1.796 ( 1.793 -3.352 -1.335) 4.030 1.825 ( -5.971 1.472 -0.451) 6.166 1.859 ( -2.953 -0.810 0.578) 3.116 1.938 ( 1.592 1.339 -1.153) 2.379 1.977 ( -1.570 1.827 -0.308) 2.428 2.002 ( -0.691 -2.280 -1.174) 2.656 2.077 ( -1.406 0.936 0.439) 1.745 2.142 ( 1.995 0.000 -0.331) 2.022 2.214 ( 5.536 -2.749 -2.103) 6.528 2.279 ( -1.901 -2.254 2.933) 4.159 2.379 ( 1.011 4.335 -0.132) 4.453 2.421 ( 1.583 0.794 0.011) 1.771 2.464 ( 2.589 2.876 -0.248) 3.877 2.532 ( 1.492 -2.468 -1.501) 3.251 2.542 ( 3.088 -0.295 -0.804) 3.204 2.558 ( 0.082 3.186 1.501) 3.522 2.632 ( 0.977 2.022 0.041) 2.246 2.651 ( -0.546 2.947 5.401) 6.177 2.718 ( 1.872 -2.394 -2.983) 4.259 2.871 ( -0.462 -0.285 -0.347) 0.644 2.940 ( -0.798 -0.617 -1.420) 1.742 3.155 ( -4.876 -2.655 0.781) 5.607 3.455 ( -3.815 -2.138 0.617) 4.417 3.540 ( -1.217 0.415 -0.400) 1.347 3.596 ( 0.274 0.489 1.175) 1.302 3.618 ( 1.440 0.104 -2.132) 2.575 3.989 ( -0.409 -1.613 -0.028) 1.664 4.128 ( 4.033 3.191 -0.101) 5.144 5.062 ( -0.664 -0.475 -0.168) 0.833 5.181 ( 1.125 -0.290 -1.160) 1.642 5.193 ( 0.639 1.262 1.040) 1.755 5.221 ( -0.104 0.113 -0.848) 0.861 5.278 ( -0.690 -1.254 -1.812) 2.310 5.287 ( -0.839 -0.051 3.626) 3.722 5.367 ( -1.023 0.272 1.289) 1.668 5.446 ( 0.991 -0.650 -1.312) 1.768 5.585 ( 3.023 2.450 -0.901) 3.994 6.012 ( -2.160 -1.264 0.451) 2.543 6.907 ( 1.118 0.650 -0.122) 1.299 7.034 ( -1.331 -0.780 0.100) 1.546 ======================= Grid point 3 (4/43) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( 3.846 5.537 1.992) 7.030 0.720 ( 2.763 -2.631 -0.675) 3.875 0.776 ( 8.118 5.748 1.158) 10.014 0.822 ( -0.496 -2.543 -1.392) 2.941 0.894 ( -2.497 -0.172 -1.038) 2.710 0.954 ( -0.387 0.150 -0.832) 0.930 1.003 ( -6.127 -2.721 -1.113) 6.796 1.044 ( -2.787 0.114 -1.223) 3.046 1.056 ( -1.583 -1.688 2.861) 3.679 1.129 ( -0.350 0.789 -0.313) 0.918 1.157 ( -0.714 -1.141 1.498) 2.014 1.276 ( 5.495 -1.111 -2.211) 6.026 1.317 ( -3.385 0.925 0.324) 3.524 1.379 ( 2.972 1.793 1.719) 3.873 1.436 ( 1.872 -0.789 -3.360) 3.927 1.494 ( -1.875 1.342 3.004) 3.787 1.584 ( 0.083 -0.293 0.890) 0.941 1.621 ( -0.853 0.950 -1.057) 1.657 1.640 ( -2.425 -5.187 -1.007) 5.813 1.667 ( -3.348 -1.671 2.713) 4.622 1.790 ( -1.226 4.078 0.463) 4.284 1.811 ( 1.143 -2.475 -2.277) 3.552 1.870 ( 2.557 2.225 0.182) 3.394 1.950 ( -3.331 -0.646 1.322) 3.641 1.968 ( 1.181 -0.687 0.222) 1.384 1.988 ( 0.135 0.166 -2.061) 2.072 2.068 ( -1.118 2.701 0.791) 3.028 2.160 ( -1.243 -1.978 0.303) 2.356 2.196 ( 0.597 -2.103 0.560) 2.257 2.310 ( 4.186 -1.350 -1.048) 4.521 2.418 ( 0.593 2.494 -1.501) 2.971 2.468 ( 1.159 1.179 0.981) 1.922 2.517 ( 0.112 0.197 0.139) 0.266 2.537 ( 0.109 2.392 -0.006) 2.394 2.559 ( -0.175 -0.324 -0.155) 0.399 2.585 ( 1.076 -0.349 -0.437) 1.213 2.627 ( -0.443 0.557 0.536) 0.891 2.662 ( -0.673 -0.924 1.865) 2.188 2.742 ( 1.566 0.355 -0.151) 1.613 2.868 ( 0.219 0.038 -0.289) 0.364 2.939 ( 1.308 0.327 -1.763) 2.219 3.045 ( -4.492 -2.227 1.206) 5.156 3.392 ( -1.536 -0.673 0.185) 1.687 3.529 ( -0.354 0.029 -0.217) 0.416 3.608 ( 0.194 0.658 0.318) 0.756 3.641 ( 0.774 0.068 -0.657) 1.018 3.968 ( -0.297 -0.991 0.050) 1.035 4.197 ( 1.448 1.253 -0.109) 1.918 5.050 ( -0.291 -0.236 -0.076) 0.382 5.196 ( 0.741 -0.047 -0.553) 0.926 5.207 ( -0.067 0.112 -0.420) 0.440 5.225 ( 0.139 0.877 0.907) 1.269 5.256 ( -0.363 -1.116 -1.144) 1.639 5.277 ( -0.343 0.102 1.556) 1.596 5.358 ( -0.311 0.162 0.418) 0.546 5.454 ( 0.454 -0.243 -0.478) 0.702 5.644 ( 1.478 1.182 -0.351) 1.925 5.967 ( -1.325 -0.776 0.240) 1.554 6.935 ( 1.068 0.627 -0.151) 1.248 7.004 ( -1.144 -0.676 0.135) 1.336 ======================= Grid point 8 (5/43) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.342 ( 9.092 6.229 -0.376) 11.027 0.449 ( 2.109 12.698 2.424) 13.099 0.766 ( 0.914 -1.566 -0.069) 1.815 0.794 ( 8.756 13.751 -1.102) 16.339 0.857 ( 0.489 4.660 -1.099) 4.812 0.932 ( 2.694 4.280 0.248) 5.063 0.965 ( -3.489 -3.989 -1.050) 5.403 1.084 ( -0.316 -1.603 2.000) 2.583 1.133 ( -1.984 -5.089 0.024) 5.462 1.176 ( -1.598 -5.558 -1.934) 6.098 1.268 ( -1.975 -3.004 1.961) 4.096 1.365 ( -4.118 2.064 -2.584) 5.282 1.373 ( -4.063 -2.043 0.380) 4.564 1.410 ( -2.435 -4.736 -1.962) 5.675 1.432 ( 5.713 -4.192 3.255) 7.798 1.473 ( -3.496 -3.667 -0.306) 5.076 1.577 ( -3.361 0.218 0.829) 3.469 1.631 ( 1.733 -1.646 -0.028) 2.390 1.677 ( 0.862 1.961 -1.010) 2.368 1.754 ( 0.085 -1.139 -2.469) 2.721 1.784 ( -2.431 -1.330 1.981) 3.406 1.870 ( 1.843 -0.446 -0.525) 1.968 1.895 ( -2.068 -3.279 0.802) 3.959 1.939 ( 2.329 2.282 0.733) 3.342 1.956 ( -0.498 -2.841 0.998) 3.053 2.032 ( -1.829 -1.717 -1.474) 2.910 2.083 ( 1.655 -5.147 0.177) 5.409 2.135 ( -2.875 5.681 1.284) 6.495 2.163 ( -0.455 3.227 -1.482) 3.580 2.317 ( 0.567 2.727 0.415) 2.817 2.376 ( 3.799 4.313 -0.526) 5.772 2.411 ( -0.280 -2.382 0.386) 2.429 2.447 ( 2.801 -0.973 -0.444) 2.999 2.495 ( -2.990 2.931 0.125) 4.189 2.507 ( 0.829 1.919 -0.617) 2.180 2.577 ( 1.919 3.448 0.534) 3.982 2.602 ( 2.727 -0.351 2.451) 3.683 2.667 ( 1.163 -1.683 -5.285) 5.667 2.718 ( -0.865 3.674 2.902) 4.761 2.874 ( -0.295 -0.504 -0.187) 0.613 2.945 ( -0.705 -1.050 0.377) 1.320 3.183 ( -2.544 -4.584 0.475) 5.264 3.470 ( -2.120 -3.598 0.089) 4.177 3.558 ( 1.158 -0.906 0.387) 1.520 3.594 ( 0.520 -1.157 -2.637) 2.927 3.602 ( -1.559 1.149 2.193) 2.926 4.021 ( -1.258 1.347 0.019) 1.843 4.080 ( 3.715 3.575 -0.026) 5.156 5.078 ( 0.053 0.193 0.134) 0.241 5.162 ( -0.294 0.111 -1.381) 1.416 5.195 ( 1.001 1.176 1.255) 1.990 5.221 ( -0.021 -0.175 1.642) 1.652 5.280 ( -1.059 -1.079 -3.165) 3.507 5.291 ( -0.292 -0.716 2.513) 2.629 5.379 ( 0.468 -0.922 -2.140) 2.377 5.449 ( -0.670 1.641 0.837) 1.960 5.549 ( 2.088 2.032 0.065) 2.915 6.026 ( -1.099 -1.878 0.052) 2.176 6.901 ( 0.565 0.974 0.022) 1.126 7.042 ( -0.705 -1.207 0.017) 1.398 ======================= Grid point 9 (6/43) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 10.192 1.626 0.553) 10.335 0.584 ( 1.910 8.102 1.734) 8.503 0.774 ( 1.166 2.709 0.556) 3.001 0.833 ( -2.983 -1.312 -1.834) 3.740 0.927 ( 1.037 1.237 -2.578) 3.042 0.962 ( -1.822 -0.423 0.463) 1.927 1.008 ( 1.979 -2.319 1.965) 3.627 1.055 ( -0.953 -1.449 -2.612) 3.136 1.097 ( -2.375 0.201 -1.564) 2.851 1.112 ( -0.108 -2.688 0.392) 2.718 1.224 ( -3.507 1.866 2.587) 4.740 1.242 ( -2.274 -1.639 -0.234) 2.812 1.337 ( 0.449 0.403 -1.422) 1.545 1.370 ( 0.655 1.697 -0.816) 1.994 1.398 ( -0.662 -1.497 -0.944) 1.889 1.498 ( 5.870 -4.083 4.124) 8.255 1.536 ( -1.681 0.333 2.706) 3.203 1.625 ( -0.141 -1.364 -1.791) 2.255 1.651 ( -4.638 -1.659 -1.215) 5.074 1.732 ( -2.758 -1.756 1.347) 3.536 1.778 ( 0.504 -1.585 -2.250) 2.798 1.817 ( 1.246 -0.453 -0.660) 1.480 1.870 ( -1.913 -0.177 -0.389) 1.960 1.932 ( 1.545 -3.677 3.088) 5.044 1.969 ( -2.208 -0.719 -0.882) 2.484 1.990 ( -1.055 -2.000 -0.575) 2.333 2.102 ( 3.486 2.288 0.548) 4.206 2.181 ( -0.437 5.433 -0.564) 5.480 2.205 ( 1.700 3.993 -1.231) 4.511 2.280 ( -5.127 2.400 0.868) 5.727 2.418 ( 4.010 -1.112 0.013) 4.161 2.458 ( 0.549 -0.045 -0.630) 0.836 2.484 ( 0.156 -0.651 -0.821) 1.059 2.521 ( 5.197 1.765 0.882) 5.559 2.545 ( 0.529 1.407 1.130) 1.881 2.601 ( -1.443 0.627 0.608) 1.687 2.619 ( 0.964 -1.321 -1.822) 2.448 2.646 ( -0.373 -2.618 -0.393) 2.674 2.757 ( 0.069 3.842 2.759) 4.731 2.870 ( 0.045 0.631 -1.183) 1.342 2.927 ( -0.089 -0.482 -0.807) 0.944 3.082 ( -3.631 -4.696 1.438) 6.108 3.407 ( -1.645 -1.857 0.470) 2.525 3.553 ( 0.730 -2.879 0.485) 3.010 3.570 ( -1.330 0.859 -1.480) 2.167 3.636 ( 1.685 0.829 0.013) 1.878 4.008 ( -2.355 3.308 0.171) 4.065 4.164 ( 3.292 0.445 -0.156) 3.325 5.077 ( -1.281 1.753 0.085) 2.173 5.168 ( 1.389 -0.682 -1.286) 2.012 5.210 ( -0.251 -0.332 1.366) 1.428 5.227 ( 0.853 0.730 1.261) 1.688 5.254 ( -0.830 -0.733 -1.681) 2.013 5.280 ( -0.314 -0.561 2.030) 2.130 5.375 ( -0.551 0.089 -1.501) 1.602 5.458 ( -0.312 2.129 -0.162) 2.158 5.604 ( 2.995 -0.459 -0.639) 3.096 5.983 ( -1.639 -1.612 0.331) 2.322 6.926 ( 1.006 1.190 -0.047) 1.559 7.014 ( -1.111 -1.308 0.130) 1.721 ======================= Grid point 10 (7/43) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -2.739 -1.929 -2.844) 4.395 0.701 ( 1.424 0.603 2.537) 2.971 0.812 ( 3.717 2.139 0.109) 4.290 0.884 ( 1.472 0.360 -0.213) 1.531 0.904 ( 0.615 3.485 -0.973) 3.670 0.923 ( -2.347 -4.631 1.204) 5.329 0.958 ( -3.855 -0.644 -0.302) 3.920 1.000 ( 1.168 -0.884 1.826) 2.341 1.051 ( -0.114 -0.271 -4.111) 4.122 1.109 ( 1.091 -1.424 0.113) 1.797 1.194 ( -1.622 3.294 -0.615) 3.722 1.247 ( 1.305 0.006 0.744) 1.502 1.384 ( -0.008 1.265 1.111) 1.684 1.392 ( 0.415 1.900 -0.797) 2.102 1.431 ( -0.606 -2.624 -0.285) 2.708 1.487 ( -2.262 -1.016 3.731) 4.480 1.544 ( 2.595 -2.399 -0.007) 3.534 1.597 ( 1.731 2.362 -1.161) 3.149 1.628 ( -0.764 -0.080 0.029) 0.769 1.666 ( 0.917 1.202 0.583) 1.621 1.752 ( -0.413 -3.347 -2.523) 4.212 1.839 ( 0.076 -2.196 -0.252) 2.212 1.872 ( 1.815 -3.313 -0.527) 3.815 1.907 ( -1.975 2.062 -0.560) 2.910 1.943 ( 1.917 -2.469 -0.024) 3.126 1.959 ( 1.537 -2.183 1.797) 3.218 2.140 ( -7.436 3.308 0.929) 8.191 2.193 ( 0.499 6.052 0.822) 6.127 2.233 ( 0.399 4.014 -2.366) 4.677 2.339 ( 2.473 3.673 -1.397) 4.643 2.439 ( -1.232 0.224 2.077) 2.425 2.449 ( 0.745 -3.922 -0.336) 4.006 2.495 ( -0.603 -3.749 -0.656) 3.853 2.523 ( -0.184 -0.913 0.172) 0.947 2.548 ( 0.670 -2.101 1.509) 2.672 2.584 ( 0.192 0.213 0.326) 0.434 2.622 ( -1.176 1.041 -0.167) 1.579 2.656 ( 2.015 -0.176 -2.451) 3.178 2.774 ( -0.879 1.455 2.104) 2.705 2.879 ( -0.581 1.080 -1.011) 1.589 2.948 ( 1.089 0.304 0.030) 1.131 2.997 ( 0.197 -2.214 1.089) 2.475 3.383 ( -0.438 0.318 0.616) 0.820 3.538 ( 1.594 -3.631 0.479) 3.994 3.564 ( -0.697 1.366 -1.579) 2.201 3.656 ( 0.234 -0.241 0.353) 0.487 4.013 ( -1.799 4.724 0.102) 5.056 4.189 ( 0.577 -2.009 -0.028) 2.091 5.074 ( -1.305 2.360 0.134) 2.700 5.188 ( 1.004 -0.530 0.023) 1.136 5.196 ( 0.321 -1.553 -0.208) 1.599 5.234 ( -0.981 0.291 0.145) 1.034 5.252 ( 0.861 0.562 0.792) 1.298 5.271 ( -0.051 -0.556 1.048) 1.187 5.367 ( -0.607 0.496 -1.983) 2.132 5.473 ( -0.652 2.216 0.006) 2.310 5.626 ( 1.165 -2.796 -0.478) 3.066 5.958 ( 0.167 -0.268 0.209) 0.379 6.947 ( -0.302 0.490 0.063) 0.579 6.991 ( 0.317 -0.507 0.059) 0.601 ======================= Grid point 12 (8/43) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -7.860 -0.992 -1.988) 8.168 0.658 ( -5.203 -4.943 1.080) 7.257 0.767 ( -4.794 0.950 -0.256) 4.894 0.887 ( -1.047 2.819 1.020) 3.175 0.893 ( -0.068 -2.652 1.183) 2.905 0.942 ( 3.622 1.729 -0.546) 4.050 1.013 ( 0.590 -0.989 0.811) 1.408 1.041 ( 5.110 -0.175 -1.857) 5.440 1.091 ( 2.350 1.527 -0.425) 2.835 1.119 ( -2.220 0.238 -1.921) 2.945 1.207 ( -0.048 3.026 0.361) 3.048 1.276 ( 0.493 -0.594 2.393) 2.515 1.335 ( 2.924 0.838 -0.238) 3.051 1.372 ( -1.186 2.412 0.013) 2.688 1.418 ( 1.854 -3.813 -1.215) 4.411 1.456 ( -0.600 -2.779 0.093) 2.845 1.570 ( 1.843 -1.108 2.004) 2.939 1.604 ( -0.247 0.644 0.108) 0.698 1.710 ( 3.049 -1.065 -0.822) 3.333 1.722 ( 3.152 0.482 -3.794) 4.956 1.731 ( 0.438 2.994 0.793) 3.128 1.816 ( 2.143 -1.541 -0.879) 2.782 1.871 ( -1.151 3.304 3.033) 4.630 1.914 ( 2.562 -2.188 -0.643) 3.430 1.979 ( 2.642 -1.121 -0.384) 2.895 1.988 ( 2.911 0.070 0.082) 2.913 2.043 ( -5.933 2.020 0.731) 6.310 2.203 ( -3.531 0.975 -1.306) 3.889 2.296 ( 0.766 3.336 -1.331) 3.673 2.315 ( -6.400 -3.324 3.303) 7.932 2.387 ( -0.332 3.677 -0.808) 3.779 2.429 ( 0.412 -5.908 0.407) 5.937 2.457 ( -1.329 0.175 -0.011) 1.340 2.535 ( 0.064 -2.425 0.201) 2.434 2.547 ( 0.278 1.766 -1.677) 2.452 2.577 ( -1.438 -0.472 0.542) 1.607 2.615 ( 0.498 -0.047 0.084) 0.507 2.658 ( -0.700 -0.833 -1.637) 1.965 2.768 ( -1.719 1.097 1.465) 2.511 2.872 ( -0.624 0.200 -0.728) 0.979 2.932 ( 0.112 -0.480 1.490) 1.570 3.078 ( 6.111 1.072 0.135) 6.206 3.403 ( 2.460 0.692 0.378) 2.583 3.540 ( 1.228 -0.826 0.461) 1.550 3.573 ( 0.395 0.803 -1.917) 2.115 3.639 ( -1.345 -1.102 1.222) 2.125 4.029 ( -1.362 3.240 0.100) 3.516 4.150 ( -2.216 -2.572 0.024) 3.395 5.078 ( -0.845 1.906 0.226) 2.098 5.173 ( -0.044 -1.844 -0.692) 1.970 5.211 ( 0.959 0.001 1.130) 1.482 5.217 ( -1.368 0.364 1.076) 1.778 5.266 ( 0.797 -0.670 -1.894) 2.161 5.276 ( 0.688 0.498 1.720) 1.919 5.367 ( -0.144 0.874 -2.525) 2.676 5.473 ( -1.328 1.004 0.621) 1.777 5.594 ( -1.232 -2.672 0.027) 2.942 5.983 ( 2.218 0.602 -0.052) 2.299 6.926 ( -1.527 -0.268 0.144) 1.557 7.014 ( 1.683 0.295 -0.037) 1.709 ======================= Grid point 17 (9/43) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 2.141 1.241 -2.639) 3.618 0.705 ( 2.861 4.725 1.912) 5.845 0.812 ( -4.533 -0.053 1.689) 4.838 0.858 ( 1.978 4.413 -0.054) 4.836 0.879 ( -0.459 -6.281 0.169) 6.300 0.944 ( -1.904 -2.469 -1.776) 3.588 0.972 ( 2.414 1.258 0.294) 2.738 1.008 ( -0.990 -1.405 -2.116) 2.726 1.037 ( -2.163 -3.560 -1.504) 4.429 1.099 ( -0.444 -0.447 -1.894) 1.996 1.241 ( -0.015 1.861 1.534) 2.412 1.285 ( 5.083 -1.503 0.610) 5.336 1.311 ( -5.598 2.348 2.477) 6.556 1.410 ( 0.442 -1.237 2.910) 3.193 1.446 ( 4.950 2.642 -1.807) 5.895 1.461 ( 0.401 3.170 -0.893) 3.317 1.531 ( -1.781 -1.167 2.722) 3.456 1.614 ( -0.149 0.140 -0.499) 0.540 1.645 ( -3.290 0.461 -1.801) 3.779 1.676 ( 1.390 -2.418 -1.145) 3.015 1.739 ( -4.259 -0.593 -0.777) 4.370 1.755 ( 1.790 -6.061 -0.836) 6.375 1.865 ( -0.177 1.214 0.009) 1.227 1.899 ( 0.787 -0.908 3.012) 3.243 1.930 ( -2.591 -2.473 0.982) 3.714 1.952 ( 0.803 0.253 -2.286) 2.436 2.193 ( 4.967 4.904 -0.097) 6.981 2.254 ( -1.138 2.001 -0.454) 2.347 2.309 ( 1.243 0.457 -1.962) 2.367 2.350 ( -4.147 3.952 -1.970) 6.057 2.397 ( 1.297 2.675 1.183) 3.199 2.423 ( 3.294 -1.553 0.953) 3.764 2.454 ( -0.057 -2.801 1.616) 3.234 2.520 ( -0.960 -1.531 1.458) 2.322 2.529 ( -1.932 -3.433 -0.478) 3.969 2.600 ( 2.624 1.666 -0.428) 3.137 2.623 ( -0.512 1.286 -0.693) 1.548 2.645 ( -0.899 -0.147 -0.113) 0.918 2.788 ( 0.124 0.119 1.206) 1.218 2.900 ( 1.162 1.620 -1.058) 2.257 2.930 ( -0.191 1.104 0.536) 1.242 2.987 ( -2.097 -4.507 0.905) 5.053 3.403 ( 0.896 1.307 0.527) 1.670 3.477 ( -1.942 -3.515 0.304) 4.027 3.602 ( 0.941 1.472 -0.925) 1.977 3.638 ( -0.351 -0.441 -0.011) 0.564 4.083 ( 1.032 3.228 0.132) 3.391 4.150 ( -0.130 -1.445 -0.035) 1.452 5.112 ( 0.754 1.298 0.229) 1.518 5.163 ( 0.025 0.399 -0.417) 0.578 5.186 ( -0.807 -1.658 0.366) 1.880 5.243 ( 0.965 0.682 0.992) 1.543 5.252 ( -0.689 0.298 -0.176) 0.771 5.266 ( -0.199 -0.809 1.562) 1.771 5.373 ( 0.105 -0.044 -2.356) 2.359 5.513 ( 0.975 2.692 -0.308) 2.880 5.578 ( -0.519 -1.772 -0.608) 1.943 5.955 ( -0.560 -0.959 0.275) 1.144 6.952 ( 0.814 1.390 0.089) 1.613 6.986 ( -0.841 -1.433 0.088) 1.664 ======================= Grid point 55 (10/43) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.225 ( 0.000 0.000 11.825) 11.825 0.225 ( 0.000 0.000 11.825) 11.825 0.548 ( 0.000 0.000 27.542) 27.542 0.742 ( 0.000 0.000 -5.512) 5.512 0.742 ( 0.000 0.000 -5.512) 5.512 0.891 ( 0.000 0.000 3.070) 3.070 1.147 ( 0.000 0.000 1.091) 1.091 1.147 ( 0.000 0.000 1.091) 1.091 1.318 ( 0.000 0.000 -3.513) 3.513 1.352 ( 0.000 0.000 -0.693) 0.693 1.352 ( -0.000 -0.000 -0.693) 0.693 1.373 ( 0.000 0.000 10.856) 10.856 1.379 ( 0.000 0.000 -0.238) 0.238 1.379 ( 0.000 0.000 -0.238) 0.238 1.510 ( 0.000 0.000 4.527) 4.527 1.510 ( 0.000 0.000 4.527) 4.527 1.611 ( 0.000 0.000 0.828) 0.828 1.611 ( 0.000 0.000 0.828) 0.828 1.670 ( 0.000 0.000 -2.172) 2.172 1.787 ( 0.000 0.000 -3.371) 3.371 1.845 ( -0.000 0.000 -3.348) 3.348 1.845 ( 0.000 0.000 -3.348) 3.348 1.905 ( 0.000 -0.000 -1.508) 1.508 2.004 ( 0.000 0.000 -1.973) 1.973 2.034 ( 0.000 0.000 -0.380) 0.380 2.034 ( 0.000 -0.000 -0.380) 0.380 2.067 ( 0.000 0.000 0.067) 0.067 2.067 ( -0.000 0.000 0.067) 0.067 2.211 ( 0.000 0.000 1.030) 1.030 2.211 ( 0.000 0.000 1.030) 1.030 2.256 ( 0.000 0.000 0.505) 0.505 2.345 ( 0.000 0.000 0.518) 0.518 2.424 ( 0.000 0.000 -0.166) 0.166 2.424 ( 0.000 0.000 -0.166) 0.166 2.495 ( 0.000 0.000 -0.946) 0.946 2.495 ( 0.000 0.000 -0.946) 0.946 2.522 ( 0.000 0.000 0.264) 0.264 2.522 ( 0.000 -0.000 0.264) 0.264 2.850 ( 0.000 0.000 3.088) 3.088 2.889 ( -0.000 0.000 0.277) 0.277 3.202 ( 0.000 0.000 -7.047) 7.047 3.513 ( 0.000 0.000 -0.337) 0.337 3.513 ( 0.000 0.000 -0.337) 0.337 3.537 ( 0.000 0.000 3.604) 3.604 3.567 ( 0.000 -0.000 0.271) 0.271 3.567 ( 0.000 -0.000 0.271) 0.271 3.863 ( 0.000 -0.000 -3.965) 3.965 3.988 ( 0.000 0.000 -4.345) 4.345 5.083 ( 0.000 0.000 -0.176) 0.176 5.083 ( 0.000 0.000 -0.176) 0.176 5.170 ( 0.000 -0.000 0.847) 0.847 5.170 ( 0.000 -0.000 0.847) 0.847 5.330 ( 0.000 0.000 2.733) 2.733 5.399 ( 0.000 0.000 -2.022) 2.022 5.399 ( 0.000 -0.000 -2.022) 2.022 5.469 ( 0.000 0.000 1.248) 1.248 5.469 ( 0.000 0.000 1.248) 1.248 5.818 ( 0.000 0.000 2.290) 2.290 6.876 ( 0.000 0.000 -0.639) 0.639 7.062 ( 0.000 -0.000 -0.540) 0.540 ======================= Grid point 56 (11/43) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 7.711 6.300 9.111) 13.497 0.435 ( 12.255 8.288 6.373) 16.109 0.632 ( 8.758 2.772 19.273) 21.351 0.716 ( 0.043 0.280 -5.860) 5.867 0.846 ( -2.050 -1.944 4.039) 4.929 0.857 ( 6.613 3.622 -2.713) 8.013 1.071 ( -3.288 -5.097 1.172) 6.178 1.108 ( -4.922 1.403 0.227) 5.123 1.231 ( -6.836 -2.195 -0.418) 7.191 1.281 ( -1.309 -3.623 0.558) 3.892 1.326 ( -3.745 -0.528 6.234) 7.292 1.398 ( -0.241 -3.715 1.999) 4.225 1.418 ( 1.545 1.660 0.455) 2.313 1.436 ( -2.292 0.224 0.832) 2.449 1.482 ( 3.838 0.719 0.588) 3.949 1.547 ( -0.182 1.469 3.996) 4.261 1.599 ( -0.068 0.101 0.489) 0.504 1.614 ( 0.053 -1.501 0.813) 1.708 1.669 ( 0.359 -0.555 -1.574) 1.707 1.775 ( -2.818 1.828 -0.161) 3.363 1.816 ( -0.871 -3.149 -3.035) 4.459 1.849 ( -1.662 0.566 -5.233) 5.520 1.861 ( 0.540 -0.331 -1.697) 1.811 1.945 ( -2.883 -0.352 0.523) 2.951 1.994 ( -3.846 2.121 -1.167) 4.544 2.031 ( -1.544 -3.857 -0.793) 4.229 2.068 ( 2.164 -2.235 -1.121) 3.307 2.122 ( -0.108 -0.339 0.411) 0.544 2.170 ( -1.876 0.400 0.865) 2.104 2.267 ( 3.731 2.662 -1.527) 4.830 2.291 ( 5.303 1.039 0.556) 5.433 2.415 ( 1.137 4.081 -0.721) 4.297 2.441 ( 2.444 -0.923 -0.987) 2.792 2.463 ( 0.322 0.824 -0.511) 1.022 2.482 ( 2.365 0.052 -0.983) 2.562 2.498 ( 1.068 0.256 -0.934) 1.441 2.541 ( 1.041 1.844 0.400) 2.155 2.594 ( 4.689 2.589 -1.320) 5.517 2.817 ( -2.775 -1.701 3.947) 5.116 2.887 ( -0.185 -0.191 0.548) 0.609 3.089 ( -6.711 -3.993 1.530) 7.957 3.291 ( -6.428 -3.200 6.206) 9.490 3.500 ( -1.449 -1.214 -1.374) 2.337 3.554 ( -1.589 0.548 -0.351) 1.716 3.577 ( 0.351 0.566 -0.142) 0.681 3.632 ( 0.129 -0.883 0.072) 0.895 3.931 ( 3.557 1.277 -4.687) 6.021 3.989 ( 1.563 1.480 -4.169) 4.692 5.074 ( -0.610 -0.337 -0.169) 0.717 5.154 ( 2.404 0.060 -1.370) 2.768 5.164 ( 0.584 1.351 -1.084) 1.828 5.195 ( 1.051 1.468 1.177) 2.155 5.302 ( -1.679 -0.198 1.475) 2.244 5.399 ( 2.450 -1.589 0.769) 3.019 5.428 ( -0.289 -3.803 3.498) 5.175 5.449 ( -1.824 1.121 2.669) 3.421 5.474 ( 1.390 3.830 -1.663) 4.401 5.903 ( 3.478 1.945 -7.833) 8.788 6.880 ( 0.380 0.235 -0.793) 0.910 7.053 ( -0.748 -0.429 -0.555) 1.025 ======================= Grid point 57 (12/43) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 6.716 5.652 7.821) 11.756 0.649 ( 7.731 4.737 9.538) 13.160 0.733 ( 1.395 -0.024 -2.043) 2.474 0.764 ( 0.325 1.173 -1.338) 1.809 0.938 ( -1.098 -1.567 2.451) 3.109 0.946 ( 13.622 3.884 3.983) 14.714 1.015 ( -0.169 1.571 0.379) 1.625 1.045 ( -2.611 -2.252 1.216) 3.656 1.120 ( -2.849 0.632 -0.468) 2.956 1.216 ( -4.905 -0.478 1.488) 5.148 1.230 ( -3.481 -3.066 5.675) 7.330 1.325 ( -3.603 -3.211 2.721) 5.540 1.384 ( -2.315 -2.181 0.724) 3.263 1.392 ( -3.650 -4.169 1.546) 5.752 1.451 ( -1.364 -2.512 0.564) 2.913 1.549 ( -0.564 2.773 2.201) 3.585 1.597 ( -0.841 0.294 -0.348) 0.957 1.655 ( 0.679 1.990 1.988) 2.893 1.674 ( 0.874 -1.875 1.002) 2.299 1.737 ( -1.038 -0.772 -2.740) 3.030 1.779 ( -1.042 -1.405 -2.275) 2.870 1.829 ( -3.777 -2.078 -0.066) 4.311 1.880 ( -2.042 -1.223 0.465) 2.425 1.897 ( 2.984 1.423 -1.769) 3.749 1.958 ( -2.452 2.122 -0.952) 3.379 1.985 ( -0.448 1.254 -1.205) 1.796 2.065 ( -0.917 0.471 -0.995) 1.433 2.117 ( 2.544 -1.074 -1.907) 3.356 2.198 ( 3.820 -1.565 0.463) 4.154 2.331 ( -1.633 -0.415 2.064) 2.664 2.367 ( 0.305 1.255 -1.006) 1.637 2.418 ( 2.549 0.806 -0.117) 2.676 2.450 ( 1.791 3.218 -0.987) 3.812 2.497 ( 1.969 -2.843 -2.136) 4.065 2.525 ( 2.244 -0.158 -0.875) 2.413 2.570 ( 0.339 4.422 -0.446) 4.458 2.596 ( 3.531 2.369 -1.814) 4.623 2.681 ( 3.052 -0.063 -0.860) 3.172 2.751 ( -2.525 -0.039 3.929) 4.671 2.879 ( -0.291 -0.629 1.084) 1.287 2.978 ( -3.315 -1.979 2.944) 4.856 3.173 ( -5.543 -2.065 1.370) 6.072 3.423 ( -4.418 -1.759 -3.147) 5.703 3.537 ( -0.142 -0.559 0.309) 0.654 3.588 ( 0.866 -0.072 -0.590) 1.051 3.649 ( 0.994 1.372 3.523) 3.909 3.937 ( -0.475 -1.530 -4.864) 5.121 4.079 ( 3.883 2.982 -4.574) 6.700 5.060 ( -0.591 -0.434 -0.094) 0.739 5.163 ( 0.870 -0.616 -0.504) 1.179 5.195 ( 0.214 1.378 -0.909) 1.665 5.229 ( 0.976 1.773 1.601) 2.581 5.279 ( -0.885 -0.363 1.251) 1.574 5.378 ( -1.213 -3.092 4.147) 5.313 5.409 ( -0.805 0.135 3.863) 3.948 5.447 ( 1.462 0.047 1.688) 2.234 5.550 ( 3.036 2.590 -2.646) 4.788 5.930 ( -0.481 -0.236 -7.421) 7.440 6.895 ( 0.944 0.591 -1.072) 1.546 7.029 ( -1.298 -0.726 -0.564) 1.591 ======================= Grid point 58 (13/43) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 2.266 -2.611 4.363) 5.567 0.724 ( 0.763 4.208 0.982) 4.388 0.822 ( 5.355 -0.466 -0.169) 5.377 0.854 ( 6.490 5.958 4.976) 10.119 0.896 ( -0.521 -0.579 4.172) 4.244 0.977 ( -4.335 -0.247 1.587) 4.622 0.980 ( -1.975 -1.767 0.834) 2.778 1.031 ( -5.676 -1.391 -0.016) 5.844 1.134 ( -2.873 0.145 3.530) 4.554 1.145 ( 0.669 -0.204 1.624) 1.768 1.196 ( 1.166 -4.434 3.592) 5.824 1.266 ( 2.322 -2.024 0.829) 3.190 1.332 ( -0.435 3.746 2.166) 4.348 1.391 ( 1.397 0.134 -0.459) 1.477 1.437 ( 2.592 0.798 3.133) 4.144 1.551 ( -4.055 0.468 1.310) 4.287 1.576 ( -0.166 0.743 -0.657) 1.006 1.611 ( -2.623 -1.805 0.984) 3.332 1.624 ( -3.780 -1.817 -0.860) 4.281 1.715 ( -1.945 -1.630 2.228) 3.377 1.751 ( 2.160 -2.535 -3.399) 4.759 1.808 ( 0.096 2.689 0.200) 2.698 1.861 ( 0.380 -0.564 -1.636) 1.772 1.945 ( 1.512 -0.387 -0.353) 1.600 1.951 ( 1.384 -0.506 -0.728) 1.644 2.009 ( -0.898 0.489 2.350) 2.563 2.060 ( -1.384 5.269 -1.310) 5.603 2.145 ( -0.984 -0.973 -1.517) 2.053 2.222 ( 0.856 -4.222 1.644) 4.611 2.297 ( 3.581 -0.494 -0.313) 3.628 2.377 ( -0.671 1.713 -2.601) 3.186 2.476 ( 1.294 1.817 -0.354) 2.259 2.501 ( 1.639 -0.972 -1.155) 2.229 2.526 ( 1.442 2.145 -1.116) 2.815 2.548 ( 0.610 1.488 -1.017) 1.902 2.584 ( -0.818 -1.650 0.043) 1.842 2.618 ( -2.662 1.889 -0.786) 3.357 2.675 ( 1.120 -4.678 -0.047) 4.811 2.778 ( 0.228 3.780 2.956) 4.803 2.871 ( 0.950 -0.848 0.337) 1.317 2.943 ( 0.622 0.337 1.760) 1.896 3.062 ( -5.108 -1.641 0.559) 5.394 3.358 ( -1.869 -0.116 -3.091) 3.614 3.534 ( 0.357 -0.440 0.666) 0.874 3.599 ( 0.563 -0.487 -0.821) 1.108 3.677 ( 0.666 1.211 3.705) 3.954 3.913 ( -0.476 -0.968 -5.083) 5.196 4.148 ( 1.542 1.229 -4.695) 5.093 5.050 ( -0.206 -0.102 0.040) 0.233 5.175 ( 0.710 0.154 -1.320) 1.507 5.206 ( 0.057 0.592 0.255) 0.647 5.248 ( -0.549 0.343 2.135) 2.231 5.273 ( 0.636 0.784 1.568) 1.865 5.331 ( -1.763 -1.431 3.076) 3.824 5.394 ( -0.422 -0.877 3.371) 3.509 5.473 ( 1.376 0.027 2.832) 3.148 5.614 ( 2.075 1.028 -2.646) 3.516 5.907 ( -1.208 -0.463 -6.138) 6.273 6.920 ( 1.056 0.682 -1.235) 1.762 6.999 ( -1.203 -0.648 -0.547) 1.472 ======================= Grid point 59 (14/43) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.610 ( -2.528 -7.236 3.323) 8.354 0.737 ( -7.224 2.774 0.301) 7.744 0.846 ( -4.408 -2.560 8.766) 10.140 0.869 ( 1.256 3.079 2.110) 3.938 0.922 ( 3.084 -1.253 2.298) 4.045 0.983 ( 1.112 0.612 1.086) 1.671 1.010 ( 3.913 2.883 1.097) 4.983 1.024 ( 4.491 -1.471 -2.047) 5.150 1.073 ( -1.162 -0.735 1.978) 2.409 1.158 ( -0.290 3.009 2.350) 3.829 1.163 ( 1.654 -2.562 2.879) 4.194 1.315 ( 4.533 0.318 0.037) 4.545 1.341 ( -3.946 1.483 3.910) 5.750 1.380 ( -3.347 -0.455 1.760) 3.809 1.449 ( 1.812 -0.618 0.615) 2.011 1.528 ( -2.522 0.276 4.582) 5.237 1.556 ( -3.599 2.640 -1.189) 4.619 1.604 ( 3.219 -0.120 -3.342) 4.642 1.638 ( 2.262 -1.180 0.424) 2.586 1.675 ( 2.361 3.655 2.427) 4.983 1.758 ( 2.467 -3.902 -2.761) 5.378 1.847 ( -0.776 -2.038 -1.966) 2.936 1.852 ( -0.134 2.585 0.137) 2.592 1.934 ( -0.564 -1.138 1.152) 1.715 1.975 ( 1.109 0.398 -0.255) 1.206 2.017 ( 3.620 -1.757 0.734) 4.090 2.041 ( -5.194 0.885 -0.551) 5.297 2.134 ( 0.138 2.478 -2.245) 3.346 2.207 ( 0.809 -0.744 1.296) 1.699 2.328 ( -1.419 -0.123 0.580) 1.537 2.413 ( 2.065 1.831 -2.481) 3.711 2.457 ( -3.633 -2.299 0.444) 4.322 2.487 ( -1.397 -0.707 -2.492) 2.943 2.532 ( -0.973 -3.235 -0.646) 3.439 2.572 ( 1.844 0.191 1.039) 2.126 2.581 ( -0.525 3.011 -1.494) 3.403 2.593 ( -1.423 -0.195 -1.761) 2.273 2.644 ( 0.389 -2.793 0.284) 2.834 2.770 ( -2.742 0.843 2.232) 3.635 2.886 ( 0.876 -0.576 1.237) 1.621 2.989 ( -1.243 0.099 2.029) 2.382 3.022 ( 4.818 3.389 -0.437) 5.907 3.357 ( 1.251 0.977 -2.755) 3.179 3.539 ( 0.650 -0.278 0.767) 1.043 3.595 ( -0.166 -1.107 -0.883) 1.426 3.690 ( -0.265 0.340 3.761) 3.786 3.912 ( 0.296 1.113 -5.119) 5.247 4.150 ( -1.309 -1.176 -4.669) 4.989 5.052 ( 0.265 0.437 0.104) 0.522 5.185 ( -0.106 0.298 -1.318) 1.355 5.208 ( 0.171 -0.773 -0.193) 0.815 5.242 ( -0.290 0.970 2.954) 3.123 5.281 ( -1.987 -0.301 0.304) 2.032 5.307 ( 0.964 0.724 3.700) 3.892 5.379 ( 0.285 -1.893 2.499) 3.148 5.490 ( 0.265 0.552 3.521) 3.574 5.628 ( -0.495 -1.125 -1.802) 2.181 5.898 ( 0.281 0.467 -6.644) 6.666 6.924 ( -0.915 -0.473 -1.153) 1.546 6.996 ( 0.992 0.641 -0.616) 1.332 ======================= Grid point 60 (15/43) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( -7.739 -6.167 3.834) 10.613 0.607 ( -8.145 -0.920 8.908) 12.106 0.799 ( 0.462 -0.004 5.780) 5.798 0.871 ( -4.652 -3.801 -4.073) 7.258 0.903 ( -3.279 -1.503 1.800) 4.032 0.954 ( -2.170 -3.053 2.042) 4.266 0.997 ( -3.985 -2.408 4.397) 6.404 1.093 ( 2.490 2.876 0.403) 3.826 1.152 ( 3.162 -1.064 1.683) 3.737 1.158 ( 6.127 1.366 0.024) 6.277 1.267 ( 4.095 5.262 4.024) 7.788 1.303 ( 3.446 2.094 0.004) 4.033 1.383 ( 0.443 3.101 5.122) 6.004 1.415 ( 4.022 2.024 2.223) 5.022 1.466 ( 2.349 -3.810 -0.156) 4.479 1.506 ( -0.017 1.143 2.017) 2.318 1.549 ( -1.617 6.404 0.239) 6.609 1.602 ( 1.239 -1.823 -1.739) 2.807 1.700 ( -2.627 -2.942 -0.082) 3.945 1.707 ( 3.027 0.263 -2.007) 3.641 1.784 ( 1.573 -2.121 -1.851) 3.225 1.843 ( 4.183 3.731 -0.096) 5.606 1.877 ( 0.116 0.436 2.557) 2.597 1.927 ( -0.223 -0.622 -1.418) 1.564 1.959 ( -3.211 2.347 -3.152) 5.075 2.014 ( 2.112 0.225 0.083) 2.125 2.059 ( 2.579 -2.063 -0.577) 3.352 2.129 ( -0.624 -0.882 -1.794) 2.094 2.248 ( 1.458 1.833 0.026) 2.342 2.264 ( -6.798 2.464 2.830) 7.764 2.369 ( -1.623 -5.370 -1.195) 5.735 2.417 ( -0.462 -1.845 -0.398) 1.943 2.453 ( -3.032 -0.822 -1.293) 3.397 2.506 ( 0.323 0.533 -2.716) 2.787 2.546 ( -3.549 0.103 -0.729) 3.624 2.558 ( -2.825 0.029 0.910) 2.968 2.571 ( 0.550 -3.914 -1.989) 4.424 2.642 ( -1.338 -1.801 0.660) 2.338 2.761 ( 1.038 2.630 1.879) 3.395 2.890 ( 0.215 -0.408 1.597) 1.663 3.000 ( 1.806 1.410 1.479) 2.726 3.154 ( 5.754 4.099 1.611) 7.245 3.418 ( 4.013 2.007 -2.301) 5.042 3.549 ( 0.734 -0.273 0.559) 0.963 3.578 ( -0.500 -0.640 -0.664) 1.049 3.674 ( -1.336 -0.451 3.160) 3.460 3.939 ( 0.842 1.915 -4.674) 5.121 4.081 ( -4.261 -3.311 -4.672) 7.138 5.065 ( 0.518 0.666 0.042) 0.845 5.172 ( -0.276 -1.701 -0.434) 1.777 5.202 ( -0.863 0.716 -0.267) 1.152 5.227 ( -2.879 -0.018 -0.067) 2.879 5.268 ( 1.172 0.820 1.661) 2.192 5.343 ( 1.973 1.185 4.076) 4.681 5.368 ( 0.895 -2.330 1.374) 2.850 5.492 ( -0.868 0.794 3.570) 3.759 5.584 ( -2.434 -2.055 -0.732) 3.268 5.913 ( 0.410 0.351 -8.316) 8.334 6.898 ( -1.120 -0.608 -0.980) 1.608 7.027 ( 1.394 0.842 -0.635) 1.749 ======================= Grid point 61 (16/43) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( -6.797 -2.684 6.841) 10.010 0.446 ( -9.543 -4.082 11.626) 15.586 0.667 ( -10.392 -7.917 16.018) 20.670 0.770 ( -4.953 -1.936 -4.249) 6.807 0.814 ( -3.086 -2.806 -1.803) 4.544 0.849 ( 2.159 0.718 3.099) 3.845 1.053 ( 5.334 2.287 0.664) 5.842 1.160 ( -0.583 2.680 1.700) 3.227 1.218 ( 5.967 2.146 -2.268) 6.735 1.284 ( 5.081 1.721 3.656) 6.492 1.352 ( 0.692 2.315 1.604) 2.900 1.374 ( 0.162 0.594 2.152) 2.239 1.412 ( 0.792 1.518 2.154) 2.752 1.439 ( -0.805 -4.139 0.262) 4.224 1.471 ( 2.441 -0.423 2.369) 3.427 1.532 ( -1.566 1.360 3.367) 3.955 1.601 ( 0.059 1.624 0.310) 1.654 1.622 ( -0.362 -1.025 -0.351) 1.142 1.642 ( 3.267 0.062 -1.496) 3.594 1.752 ( 2.921 2.968 -0.828) 4.246 1.815 ( 1.672 -0.343 -3.945) 4.299 1.842 ( -1.330 0.006 -2.404) 2.748 1.892 ( -0.249 0.552 -2.016) 2.105 1.958 ( 1.698 2.803 0.555) 3.324 1.996 ( 2.684 0.362 -1.070) 2.912 2.035 ( 1.172 0.023 -0.663) 1.346 2.089 ( 0.303 1.386 -0.104) 1.423 2.103 ( -1.491 -2.361 -0.723) 2.884 2.201 ( 0.210 0.535 1.037) 1.186 2.250 ( -1.851 -0.113 -0.970) 2.093 2.271 ( -3.485 -3.995 0.057) 5.302 2.394 ( -2.841 -1.329 -0.835) 3.245 2.435 ( 0.454 -0.016 -0.845) 0.959 2.469 ( -2.121 1.236 -0.404) 2.487 2.488 ( -2.325 -1.942 -0.977) 3.183 2.526 ( -0.998 -2.882 -2.201) 3.761 2.540 ( -0.811 -1.243 0.124) 1.489 2.568 ( -4.178 -0.654 0.632) 4.276 2.820 ( 2.477 1.422 3.458) 4.485 2.888 ( 0.020 -0.093 0.680) 0.687 3.088 ( 6.363 3.652 0.658) 7.366 3.290 ( 6.283 4.110 6.309) 9.807 3.497 ( 2.216 1.031 -1.194) 2.720 3.558 ( 0.329 0.191 0.196) 0.428 3.570 ( -0.696 0.395 0.079) 0.805 3.653 ( -0.266 -0.482 -0.759) 0.938 3.948 ( -5.525 -3.293 -4.547) 7.877 3.972 ( 0.286 0.220 -4.251) 4.266 5.079 ( 0.414 0.404 -0.090) 0.586 5.147 ( -1.611 -1.742 -1.743) 2.944 5.175 ( -1.807 -0.874 -0.444) 2.055 5.189 ( -1.392 0.294 0.485) 1.503 5.303 ( 1.202 1.831 1.773) 2.817 5.366 ( 1.792 -1.924 -0.176) 2.635 5.400 ( 3.218 1.272 4.274) 5.499 5.469 ( -2.491 -0.603 1.497) 2.968 5.519 ( -3.123 -0.953 -0.034) 3.265 5.893 ( -2.827 -1.686 -8.044) 8.692 6.880 ( -0.477 -0.261 -0.773) 0.945 7.052 ( 0.810 0.472 -0.568) 1.096 ======================= Grid point 63 (17/43) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 9.111 4.098 6.843) 12.109 0.607 ( 5.152 7.502 10.552) 13.935 0.757 ( -1.406 5.843 -4.045) 7.244 0.801 ( -1.070 -0.716 2.281) 2.619 0.853 ( 3.564 11.865 6.490) 13.986 0.929 ( 3.709 3.313 -0.500) 4.998 0.995 ( -0.149 -1.861 3.058) 3.583 1.095 ( -4.654 -2.383 -1.763) 5.517 1.161 ( -1.682 -4.532 2.140) 5.287 1.190 ( -0.753 -5.213 2.614) 5.880 1.339 ( -1.106 -2.849 3.746) 4.835 1.348 ( -3.717 0.793 3.014) 4.850 1.372 ( -1.462 -5.041 -0.340) 5.260 1.396 ( -3.384 -1.513 0.803) 3.793 1.466 ( -1.233 -2.621 0.980) 3.058 1.532 ( 3.906 -4.249 5.615) 8.052 1.565 ( -1.189 -1.988 -1.775) 2.919 1.626 ( -1.003 1.281 0.153) 1.634 1.658 ( 2.052 1.625 -0.932) 2.779 1.728 ( 0.312 -2.482 -1.647) 2.995 1.795 ( 1.502 -4.288 -1.576) 4.809 1.845 ( -3.016 2.127 -1.283) 3.907 1.906 ( 0.952 -0.152 -1.383) 1.686 1.912 ( -1.881 0.013 -0.960) 2.111 1.989 ( -0.678 0.149 0.601) 0.918 2.007 ( -0.365 -2.720 -0.387) 2.772 2.089 ( 3.043 -5.203 0.429) 6.043 2.094 ( -1.801 2.267 -4.218) 5.116 2.162 ( -4.797 7.147 1.412) 8.723 2.322 ( 4.976 2.165 0.186) 5.430 2.373 ( 3.888 4.481 0.195) 5.935 2.410 ( 0.255 -2.046 -1.175) 2.373 2.439 ( 0.038 -0.732 0.113) 0.742 2.476 ( -2.228 1.895 -1.694) 3.380 2.487 ( 0.509 2.392 -0.981) 2.635 2.567 ( 1.568 -0.012 -2.813) 3.221 2.588 ( 2.978 3.853 -0.259) 4.876 2.637 ( 2.564 1.863 1.203) 3.390 2.781 ( -1.259 -1.051 2.812) 3.255 2.882 ( -0.571 -0.304 0.968) 1.165 3.009 ( -2.611 -3.009 2.348) 4.624 3.205 ( -2.464 -5.599 2.486) 6.603 3.443 ( -1.743 -3.951 -2.282) 4.884 3.554 ( -1.263 -0.336 -1.163) 1.750 3.567 ( 0.823 -1.051 0.333) 1.376 3.653 ( -0.415 1.769 2.913) 3.433 3.970 ( -1.380 1.627 -4.655) 5.120 4.033 ( 3.679 3.363 -4.502) 6.717 5.079 ( -0.275 0.538 -0.110) 0.614 5.145 ( 0.006 0.034 -0.130) 0.134 5.210 ( 0.155 2.325 -1.447) 2.743 5.220 ( 1.449 0.828 0.640) 1.787 5.288 ( -0.689 -1.539 2.403) 2.935 5.347 ( 0.252 -1.737 1.687) 2.434 5.379 ( 1.706 -1.593 2.884) 3.710 5.490 ( -1.728 1.935 3.688) 4.509 5.537 ( 0.326 2.298 -1.305) 2.663 5.925 ( 0.804 0.006 -8.381) 8.420 6.891 ( 0.420 0.963 -0.955) 1.420 7.036 ( -0.624 -1.264 -0.595) 1.531 ======================= Grid point 64 (18/43) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 4.535 -1.534 2.854) 5.573 0.739 ( 2.953 6.191 5.816) 8.993 0.785 ( 0.519 3.197 -1.226) 3.464 0.818 ( 2.398 3.129 5.482) 6.752 0.920 ( -1.878 -0.398 3.099) 3.646 0.964 ( 0.334 -3.296 -1.972) 3.855 1.025 ( -0.757 -0.827 1.755) 2.083 1.052 ( 1.551 2.207 0.897) 2.842 1.119 ( 0.142 -2.083 3.372) 3.966 1.151 ( -1.737 -3.451 2.740) 4.737 1.233 ( -5.947 -0.588 1.853) 6.257 1.298 ( -3.697 0.813 2.861) 4.745 1.322 ( 1.666 0.898 1.110) 2.194 1.370 ( 1.760 0.874 1.256) 2.332 1.402 ( -0.250 -1.599 0.778) 1.796 1.553 ( 0.628 -0.696 -1.970) 2.182 1.582 ( 4.553 -5.509 4.389) 8.388 1.614 ( -0.363 1.003 2.470) 2.691 1.651 ( -5.262 -1.551 0.717) 5.533 1.711 ( 0.381 -2.835 -3.431) 4.467 1.767 ( -3.589 -1.055 -0.001) 3.741 1.802 ( 0.553 -0.314 -0.722) 0.962 1.846 ( -0.492 -1.214 -1.543) 2.024 1.928 ( -1.890 0.947 -2.673) 3.408 1.975 ( -0.772 -1.569 -0.816) 1.930 1.996 ( 0.970 -4.325 2.259) 4.975 2.105 ( 3.831 3.727 -0.101) 5.346 2.146 ( 2.035 2.877 -2.588) 4.372 2.190 ( -0.743 6.738 0.404) 6.791 2.320 ( -5.916 -0.655 2.420) 6.426 2.406 ( 0.974 0.163 -1.551) 1.839 2.444 ( 3.578 1.044 -0.328) 3.741 2.454 ( 0.132 -0.623 -2.223) 2.312 2.515 ( 3.669 3.427 -1.691) 5.297 2.541 ( 2.198 1.456 -0.475) 2.679 2.572 ( 0.877 -3.124 -1.945) 3.783 2.620 ( -0.552 -0.480 0.637) 0.970 2.663 ( -0.702 0.052 1.333) 1.508 2.799 ( 1.453 2.805 1.556) 3.521 2.863 ( -0.705 -0.571 0.553) 1.063 2.951 ( -1.788 -0.547 2.207) 2.893 3.104 ( -3.283 -4.802 0.886) 5.884 3.384 ( -1.647 -1.393 -2.519) 3.316 3.534 ( 0.322 -1.770 -1.349) 2.249 3.566 ( -0.307 -0.204 0.513) 0.632 3.671 ( 1.074 0.451 3.245) 3.448 3.959 ( -2.493 3.474 -4.703) 6.356 4.114 ( 3.194 0.460 -4.645) 5.656 5.077 ( -1.327 2.039 -0.077) 2.434 5.156 ( 1.325 -0.039 0.038) 1.326 5.221 ( -0.814 1.130 -0.643) 1.534 5.246 ( 0.787 -0.657 1.286) 1.645 5.267 ( 0.275 -0.279 1.811) 1.853 5.324 ( -0.520 -1.866 2.612) 3.252 5.406 ( 1.131 -0.286 4.202) 4.361 5.472 ( -1.573 2.079 1.952) 3.257 5.576 ( 2.361 -0.141 -1.960) 3.072 5.918 ( -0.706 -0.941 -6.580) 6.684 6.913 ( 0.857 1.283 -1.116) 1.904 7.008 ( -1.016 -1.386 -0.614) 1.825 ======================= Grid point 65 (19/43) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( -0.668 -3.045 1.147) 3.322 0.817 ( 2.153 0.035 1.920) 2.885 0.835 ( 0.703 3.798 1.404) 4.109 0.881 ( 1.187 -0.861 0.232) 1.484 0.920 ( -0.644 0.602 7.022) 7.077 0.952 ( -0.885 -3.060 0.387) 3.209 0.982 ( 0.345 1.915 3.632) 4.120 1.013 ( -1.578 1.046 0.736) 2.031 1.077 ( -1.125 -3.780 5.620) 6.865 1.104 ( 2.045 -3.003 0.629) 3.688 1.214 ( -1.276 4.619 2.765) 5.533 1.262 ( -0.830 1.605 0.634) 1.916 1.388 ( 2.749 -0.331 -0.459) 2.806 1.394 ( -0.869 0.385 1.094) 1.449 1.469 ( -0.996 1.487 4.052) 4.430 1.512 ( 0.863 -1.711 -1.899) 2.697 1.554 ( 0.440 -3.856 0.236) 3.888 1.600 ( 1.441 3.146 2.262) 4.134 1.633 ( -1.440 0.755 0.891) 1.854 1.678 ( -1.384 -2.684 -0.739) 3.109 1.711 ( 1.195 0.040 -0.337) 1.243 1.828 ( 0.467 -1.958 -1.372) 2.436 1.842 ( 1.481 -1.752 -1.673) 2.839 1.912 ( 0.587 -1.380 -0.932) 1.766 1.931 ( 0.159 -0.829 0.644) 1.062 1.991 ( 0.883 -1.678 1.057) 2.171 2.164 ( -6.664 1.702 1.085) 6.963 2.180 ( -2.073 3.742 -2.094) 4.763 2.207 ( 1.682 3.880 0.305) 4.240 2.313 ( 3.289 3.246 -1.256) 4.788 2.412 ( 0.288 1.504 -2.310) 2.772 2.454 ( 2.143 -3.593 -0.760) 4.252 2.506 ( 0.559 1.026 0.429) 1.244 2.517 ( -3.401 -4.455 -0.391) 5.618 2.540 ( 0.172 -1.606 -2.162) 2.699 2.577 ( -0.398 0.958 -0.510) 1.156 2.635 ( 1.460 1.219 0.686) 2.022 2.642 ( -1.118 0.582 1.497) 1.957 2.802 ( -0.895 -1.074 0.629) 1.533 2.876 ( -0.210 1.234 0.697) 1.433 2.965 ( 3.558 1.753 1.512) 4.245 3.015 ( -2.159 -2.902 0.639) 3.673 3.362 ( -0.820 0.903 -2.486) 2.769 3.529 ( 2.498 -4.190 -1.186) 5.020 3.559 ( -1.293 1.801 0.852) 2.375 3.688 ( 0.913 -0.909 2.773) 3.057 3.962 ( -2.022 4.943 -4.772) 7.162 4.140 ( 0.703 -1.941 -4.658) 5.094 5.077 ( -1.237 2.585 0.181) 2.871 5.185 ( 1.545 0.767 -0.144) 1.731 5.200 ( -1.290 -1.422 0.256) 1.937 5.246 ( 0.212 0.100 1.504) 1.522 5.286 ( 0.551 -0.649 0.098) 0.857 5.299 ( 0.005 -0.648 3.171) 3.236 5.395 ( -1.933 0.610 4.475) 4.912 5.488 ( 0.710 1.472 1.940) 2.537 5.598 ( 1.477 -2.460 -2.051) 3.527 5.901 ( -0.215 -0.146 -5.897) 5.903 6.935 ( -0.184 0.706 -1.156) 1.367 6.985 ( 0.186 -0.674 -0.631) 0.942 ======================= Grid point 67 (20/43) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( -4.354 -0.107 4.164) 6.026 0.758 ( -8.254 -0.814 2.539) 8.674 0.803 ( -1.913 -1.053 9.525) 9.772 0.873 ( -2.251 -4.144 -3.294) 5.753 0.927 ( 1.530 -0.238 2.713) 3.123 0.953 ( 2.879 0.184 0.722) 2.974 1.010 ( 0.009 0.604 -1.019) 1.185 1.053 ( 1.996 0.371 3.864) 4.364 1.078 ( 3.032 2.289 -0.875) 3.899 1.139 ( 0.225 0.796 3.024) 3.135 1.243 ( 2.764 3.258 3.594) 5.583 1.315 ( 2.630 -0.814 1.507) 3.138 1.334 ( -0.642 -0.051 0.384) 0.750 1.398 ( 0.188 -3.321 1.631) 3.704 1.443 ( -0.449 5.415 4.802) 7.252 1.478 ( 0.296 -5.616 2.408) 6.118 1.566 ( -1.450 -1.728 -2.627) 3.462 1.619 ( 0.248 0.877 2.148) 2.334 1.662 ( 4.160 2.985 -2.973) 5.921 1.705 ( 1.715 -0.266 -0.030) 1.736 1.744 ( -0.964 0.539 0.314) 1.148 1.805 ( 3.514 1.327 0.071) 3.757 1.866 ( 1.563 -2.054 -3.337) 4.219 1.932 ( 0.918 2.516 2.487) 3.654 1.963 ( 4.841 -2.003 -0.615) 5.275 1.987 ( 0.393 -1.098 -0.856) 1.446 2.063 ( -6.079 1.321 1.092) 6.316 2.145 ( -3.211 -0.121 -3.973) 5.110 2.272 ( 0.425 2.720 -1.037) 2.942 2.365 ( -2.793 -0.284 0.364) 2.831 2.376 ( -3.904 -0.350 1.217) 4.104 2.438 ( 1.969 -4.757 -0.171) 5.151 2.456 ( -1.958 2.011 0.226) 2.816 2.497 ( -0.706 1.469 -2.610) 3.077 2.516 ( 0.062 -3.259 -1.971) 3.809 2.576 ( -1.237 -1.223 -0.607) 1.842 2.623 ( 0.019 0.672 0.189) 0.698 2.656 ( -1.566 1.444 1.482) 2.595 2.785 ( -1.430 1.015 0.447) 1.810 2.875 ( 0.596 -0.638 1.073) 1.383 2.980 ( 0.679 -1.160 1.807) 2.252 3.082 ( 6.278 2.441 0.743) 6.777 3.378 ( 1.822 1.105 -2.446) 3.244 3.540 ( 2.600 -2.519 -0.919) 3.735 3.557 ( -0.898 1.544 0.543) 1.866 3.681 ( -0.408 -1.310 3.052) 3.346 3.978 ( -1.389 3.489 -4.752) 6.056 4.104 ( -2.119 -2.664 -4.546) 5.680 5.083 ( -0.913 1.940 0.226) 2.156 5.163 ( -0.801 -2.020 -0.016) 2.173 5.217 ( 0.500 1.556 -0.524) 1.716 5.253 ( -0.533 -1.406 0.506) 1.586 5.259 ( 0.018 0.124 1.780) 1.784 5.321 ( 1.510 0.178 2.932) 3.303 5.371 ( -1.628 1.268 2.799) 3.478 5.506 ( -0.003 0.561 3.355) 3.401 5.577 ( -0.428 -3.066 -1.515) 3.446 5.911 ( 0.791 0.713 -6.956) 7.037 6.916 ( -1.511 -0.332 -1.050) 1.870 7.006 ( 1.695 0.385 -0.673) 1.864 ======================= Grid point 72 (21/43) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.648 -0.208 0.833) 1.076 0.817 ( -0.020 1.317 1.247) 1.814 0.839 ( 0.871 1.583 -2.048) 2.731 0.870 ( -2.433 -1.243 0.728) 2.828 0.901 ( 2.251 2.928 4.339) 5.698 0.941 ( 1.864 1.160 5.679) 6.088 1.007 ( -1.818 0.047 3.067) 3.566 1.038 ( -0.148 -4.294 8.963) 9.940 1.056 ( -0.370 -4.416 0.879) 4.517 1.060 ( -3.228 -1.730 -0.595) 3.710 1.273 ( 0.212 4.510 1.485) 4.753 1.310 ( 5.417 -0.125 1.730) 5.687 1.364 ( -3.753 0.391 3.057) 4.856 1.407 ( 2.855 0.838 -1.840) 3.498 1.427 ( -1.954 4.213 -0.587) 4.681 1.500 ( 2.310 -1.148 2.987) 3.947 1.540 ( -2.470 -5.130 -1.546) 5.900 1.621 ( -0.006 3.633 1.730) 4.023 1.639 ( 0.586 -0.066 0.095) 0.597 1.661 ( -1.416 -1.634 0.008) 2.162 1.736 ( -3.191 -2.069 0.541) 3.842 1.757 ( 1.203 -4.098 0.493) 4.299 1.850 ( 0.165 1.717 -1.594) 2.349 1.900 ( 0.735 -2.356 -1.622) 2.953 1.921 ( -2.275 -1.469 -0.530) 2.759 1.968 ( 0.096 0.271 1.603) 1.629 2.192 ( 3.735 4.445 -0.089) 5.807 2.223 ( 2.712 3.830 -2.276) 5.215 2.276 ( 1.414 -1.080 -1.320) 2.215 2.328 ( -7.465 2.354 -0.016) 7.827 2.376 ( 0.730 -4.394 -1.921) 4.851 2.457 ( -0.400 3.484 0.300) 3.520 2.468 ( 3.130 -0.420 0.078) 3.160 2.497 ( -0.019 -1.176 -1.898) 2.233 2.555 ( -0.902 -1.443 0.812) 1.885 2.586 ( 3.740 2.951 -0.428) 4.783 2.623 ( -1.412 1.235 0.573) 1.961 2.656 ( -0.978 -1.547 1.608) 2.436 2.792 ( -0.327 -1.574 -0.784) 1.789 2.894 ( 1.653 2.349 0.587) 2.932 2.957 ( -1.618 1.118 1.767) 2.644 3.004 ( -1.146 -4.875 0.698) 5.056 3.388 ( 1.062 1.582 -1.970) 2.741 3.465 ( -2.040 -3.535 -1.465) 4.336 3.600 ( 1.422 2.217 0.772) 2.745 3.660 ( -1.058 -1.440 2.141) 2.789 4.034 ( 1.101 3.186 -4.579) 5.686 4.101 ( -0.203 -1.379 -4.577) 4.785 5.117 ( 0.664 1.363 0.251) 1.536 5.165 ( 0.313 1.227 0.815) 1.506 5.203 ( -0.705 -2.259 1.408) 2.754 5.247 ( -0.137 0.452 -1.680) 1.745 5.272 ( 0.732 0.715 1.638) 1.931 5.297 ( -0.783 -1.179 2.444) 2.824 5.410 ( 0.985 0.585 5.355) 5.476 5.511 ( -0.179 1.578 0.727) 1.746 5.555 ( -0.396 -1.497 -1.512) 2.164 5.901 ( -0.252 -0.583 -5.773) 5.808 6.942 ( 0.782 1.512 -1.017) 1.983 6.979 ( -0.811 -1.551 -0.786) 1.919 ======================= Grid point 76 (22/43) ======================= q-point: (-0.14 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( -8.260 6.075 4.514) 11.203 0.559 ( -5.547 5.922 12.494) 14.897 0.773 ( 1.480 4.250 -2.313) 5.059 0.797 ( 1.917 2.298 0.751) 3.085 0.908 ( -6.600 10.708 6.158) 14.005 0.943 ( -4.305 6.027 1.582) 7.574 0.990 ( 1.382 -4.642 1.385) 5.037 1.077 ( 2.774 -0.953 1.130) 3.143 1.151 ( 4.311 -2.636 -2.150) 5.492 1.205 ( 2.754 -5.701 4.035) 7.508 1.290 ( 2.897 -3.575 2.937) 5.459 1.371 ( -1.242 -4.849 0.595) 5.041 1.410 ( -0.889 -0.647 1.993) 2.276 1.420 ( 3.906 0.153 1.408) 4.155 1.461 ( 1.486 -3.826 4.127) 5.820 1.504 ( 1.305 -5.199 3.216) 6.251 1.553 ( -2.628 -3.593 -1.161) 4.600 1.616 ( 1.478 -0.573 -1.300) 2.050 1.688 ( -1.392 2.798 0.075) 3.126 1.736 ( -1.281 1.017 -2.631) 3.098 1.819 ( -0.500 -2.054 -1.234) 2.448 1.825 ( 3.030 -1.524 -0.144) 3.394 1.879 ( -1.083 0.330 -1.668) 2.017 1.913 ( 0.746 0.494 -2.537) 2.690 1.949 ( 2.926 -1.395 0.313) 3.257 2.046 ( 2.967 0.472 -0.413) 3.033 2.084 ( 2.363 -2.354 0.740) 3.417 2.119 ( -5.651 1.384 -1.470) 6.001 2.145 ( 1.794 1.817 -0.827) 2.684 2.320 ( -5.615 1.574 0.571) 5.859 2.386 ( -2.962 4.673 0.302) 5.541 2.411 ( 2.935 -1.726 0.288) 3.417 2.445 ( 1.835 3.166 -0.402) 3.681 2.465 ( -3.876 -0.076 -2.497) 4.611 2.507 ( -1.271 -0.242 -0.489) 1.383 2.545 ( -0.204 2.905 -1.803) 3.425 2.587 ( -0.443 3.626 0.406) 3.675 2.652 ( -4.313 3.207 -1.666) 5.627 2.764 ( 2.280 -3.934 2.932) 5.411 2.889 ( 0.258 0.365 1.343) 1.415 3.007 ( 2.464 -3.312 2.499) 4.825 3.188 ( 3.039 -6.166 1.976) 7.152 3.443 ( 2.542 -3.820 -2.006) 5.008 3.555 ( 1.269 0.065 0.032) 1.271 3.576 ( -1.555 -0.051 -0.603) 1.668 3.645 ( 0.913 1.289 2.747) 3.169 3.970 ( -1.081 -0.532 -4.642) 4.796 4.034 ( -1.714 5.014 -4.502) 6.953 5.075 ( -0.005 0.160 -0.134) 0.208 5.170 ( 0.174 0.844 -0.581) 1.040 5.189 ( 0.382 1.244 -0.863) 1.561 5.196 ( -1.381 0.141 0.950) 1.682 5.279 ( 0.186 -1.012 0.774) 1.288 5.370 ( 0.017 -3.234 4.986) 5.943 5.425 ( -3.491 -0.038 1.983) 4.015 5.460 ( 2.027 1.265 2.613) 3.541 5.534 ( 0.684 4.049 -1.487) 4.367 5.925 ( -0.760 -0.162 -8.255) 8.292 6.890 ( -0.392 0.923 -0.976) 1.400 7.036 ( 0.639 -1.307 -0.601) 1.574 ======================= Grid point 84 (23/43) ======================= q-point: (-0.29 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( -5.800 2.166 6.445) 8.937 0.729 ( -4.670 2.788 8.268) 9.897 0.768 ( -1.682 3.345 -0.989) 3.873 0.839 ( -2.070 5.117 -2.935) 6.252 0.931 ( 2.200 0.283 3.283) 3.962 0.964 ( 2.018 -1.883 0.733) 2.856 1.012 ( 1.816 -2.233 2.312) 3.692 1.056 ( 5.254 -4.782 -0.317) 7.111 1.136 ( -1.133 0.265 3.233) 3.436 1.153 ( -2.165 4.184 1.379) 4.909 1.232 ( -1.190 1.121 3.606) 3.959 1.275 ( 3.969 -5.121 2.606) 6.983 1.350 ( 2.845 1.180 1.433) 3.398 1.393 ( -0.090 1.450 1.720) 2.251 1.439 ( 0.344 -3.288 0.355) 3.325 1.493 ( -3.260 -3.196 3.995) 6.067 1.541 ( -0.131 -2.940 -0.229) 2.952 1.596 ( -0.734 -1.494 0.119) 1.668 1.704 ( 5.114 -0.355 -1.324) 5.295 1.733 ( 1.024 0.236 0.787) 1.312 1.785 ( 0.896 -2.018 -1.499) 2.669 1.793 ( 0.850 1.738 -3.053) 3.614 1.831 ( -1.464 -3.388 1.701) 4.064 1.915 ( -1.973 -2.165 -0.475) 2.968 1.972 ( 2.968 -1.822 -0.548) 3.526 2.000 ( 1.194 -2.206 0.660) 2.593 2.035 ( -1.138 8.141 -0.155) 8.222 2.190 ( -0.730 4.467 -2.069) 4.977 2.252 ( -6.590 1.899 -2.750) 7.389 2.322 ( 4.683 0.903 1.174) 4.912 2.394 ( 4.266 1.153 0.123) 4.421 2.435 ( -5.043 -0.829 0.307) 5.120 2.447 ( -1.875 -0.510 -0.921) 2.150 2.524 ( -0.523 -0.284 -0.423) 0.730 2.537 ( -2.840 -0.019 -2.132) 3.551 2.565 ( 0.431 2.419 -0.644) 2.540 2.631 ( 1.280 0.666 1.200) 1.876 2.697 ( -2.504 -2.762 2.201) 4.329 2.732 ( -0.536 1.911 -1.979) 2.803 2.889 ( 0.312 1.126 1.098) 1.603 2.951 ( 1.520 -0.773 2.143) 2.739 3.077 ( 3.166 -5.518 0.412) 6.375 3.369 ( 2.264 -1.498 -2.548) 3.723 3.533 ( -0.342 -2.493 -0.420) 2.552 3.591 ( 0.456 0.837 -0.153) 0.965 3.660 ( -1.201 0.891 3.464) 3.773 3.974 ( 2.057 2.755 -4.929) 6.009 4.104 ( -3.066 0.715 -4.495) 5.488 5.076 ( 1.115 1.721 0.028) 2.051 5.172 ( -0.242 -0.145 -0.586) 0.650 5.196 ( -0.326 0.554 -0.325) 0.720 5.221 ( -1.549 -0.655 1.227) 2.082 5.270 ( 0.138 -0.358 0.895) 0.974 5.333 ( 0.739 -2.865 4.192) 5.131 5.437 ( 1.808 1.980 4.015) 4.828 5.478 ( -0.952 1.506 1.968) 2.655 5.575 ( -2.397 0.881 -1.926) 3.199 5.914 ( 0.775 -1.287 -6.737) 6.903 6.912 ( -0.854 1.206 -1.153) 1.875 7.007 ( 1.008 -1.462 -0.645) 1.889 ======================= Grid point 85 (24/43) ======================= q-point: (-0.14 0.43 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( -0.966 7.894 1.980) 8.196 0.674 ( -5.304 5.279 7.246) 10.417 0.795 ( 1.437 1.493 4.439) 4.899 0.854 ( 1.310 -0.426 -0.547) 1.482 0.964 ( 0.854 0.931 2.165) 2.506 0.978 ( -1.047 0.984 -0.270) 1.462 1.022 ( 0.606 -0.881 2.803) 3.000 1.078 ( 1.372 -3.537 1.377) 4.036 1.127 ( -1.360 -1.887 2.327) 3.290 1.144 ( 0.420 0.252 0.190) 0.525 1.192 ( -0.037 -4.728 2.272) 5.245 1.286 ( 0.283 0.089 3.460) 3.472 1.368 ( -0.726 -3.301 1.848) 3.852 1.391 ( -3.179 -0.699 -0.104) 3.257 1.425 ( 4.906 0.443 1.428) 5.129 1.467 ( 2.639 2.172 3.403) 4.823 1.512 ( -0.978 -0.619 0.594) 1.301 1.614 ( 1.042 0.466 -1.832) 2.158 1.697 ( -1.119 -4.601 1.087) 4.859 1.725 ( -1.793 -3.341 1.157) 3.965 1.796 ( 0.960 -1.501 -1.234) 2.167 1.820 ( 0.458 3.836 -0.637) 3.915 1.834 ( 3.429 -0.896 -2.553) 4.368 1.895 ( 3.202 -1.965 -1.182) 3.938 1.983 ( -0.905 0.236 0.558) 1.089 2.011 ( -0.020 -2.507 1.910) 3.152 2.074 ( -0.902 2.352 -2.197) 3.343 2.146 ( -3.754 1.120 -3.064) 4.973 2.246 ( 0.529 6.226 2.720) 6.815 2.292 ( -6.458 -2.275 1.158) 6.944 2.412 ( 2.745 1.944 -0.536) 3.406 2.451 ( 1.535 0.576 -1.956) 2.552 2.473 ( -0.129 -1.025 -1.062) 1.481 2.501 ( -1.930 2.570 -2.825) 4.279 2.512 ( 2.509 1.755 0.418) 3.090 2.593 ( -1.046 2.121 -1.544) 2.824 2.629 ( -2.264 -1.159 1.120) 2.779 2.683 ( 2.042 -1.895 1.133) 3.007 2.714 ( -1.411 2.702 -0.395) 3.074 2.898 ( -0.337 0.433 1.651) 1.740 2.969 ( 1.371 -0.640 1.611) 2.210 3.063 ( 1.991 -6.360 0.227) 6.668 3.378 ( 0.395 -2.547 -2.095) 3.322 3.541 ( 3.712 -1.082 -0.805) 3.949 3.578 ( -2.079 0.278 0.070) 2.098 3.676 ( 0.933 1.312 3.495) 3.848 3.955 ( -4.068 -0.464 -4.793) 6.304 4.118 ( 1.254 2.963 -4.619) 5.629 5.075 ( -1.922 -0.162 -0.111) 1.932 5.188 ( -0.335 -0.430 -0.544) 0.770 5.196 ( 1.814 1.542 0.666) 2.472 5.214 ( 0.484 0.663 0.295) 0.873 5.266 ( -0.140 -0.096 0.759) 0.778 5.317 ( 0.460 -2.098 3.977) 4.520 5.427 ( -3.602 0.159 2.877) 4.613 5.482 ( 0.431 0.869 3.005) 3.157 5.598 ( 1.864 2.297 -1.022) 3.130 5.906 ( -0.015 -1.306 -7.175) 7.293 6.915 ( -0.396 1.450 -1.092) 1.858 7.005 ( 0.573 -1.709 -0.691) 1.931 ======================= Grid point 90 (25/43) ======================= q-point: (-0.43 0.57 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -1.930 -2.184 2.785) 4.031 0.735 ( 2.351 3.022 3.763) 5.368 0.862 ( 4.427 -1.643 -0.048) 4.722 0.872 ( 2.543 -4.727 2.869) 6.086 0.919 ( -4.910 -0.214 0.263) 4.922 0.943 ( -5.004 2.387 2.145) 5.944 0.961 ( 0.212 3.875 3.640) 5.321 1.027 ( -2.056 3.857 2.560) 5.065 1.116 ( 4.288 -0.296 2.908) 5.189 1.135 ( -0.100 -0.455 2.531) 2.574 1.190 ( 1.145 -3.814 0.584) 4.025 1.276 ( -1.361 -0.525 3.588) 3.873 1.379 ( 2.304 2.498 0.335) 3.415 1.402 ( -0.943 -0.573 -1.973) 2.260 1.435 ( 1.995 0.057 3.612) 4.127 1.484 ( -3.770 -2.350 1.642) 4.737 1.526 ( -0.021 -2.541 -0.437) 2.578 1.608 ( -1.141 1.671 -0.277) 2.043 1.631 ( 0.769 2.630 0.767) 2.846 1.689 ( 3.656 -1.958 1.962) 4.588 1.772 ( -2.313 -1.312 -0.440) 2.696 1.811 ( -0.866 1.334 -3.392) 3.746 1.862 ( -3.157 -2.023 -1.363) 3.990 1.906 ( 1.360 -4.014 -0.633) 4.286 1.950 ( -4.114 -3.769 1.579) 5.799 1.969 ( -0.016 1.821 2.084) 2.768 2.131 ( 1.102 7.835 -0.103) 7.913 2.163 ( 6.515 2.154 -2.149) 7.191 2.270 ( 3.714 2.729 1.455) 4.833 2.349 ( 1.383 -1.535 -1.145) 2.362 2.374 ( -3.938 3.343 -2.859) 5.904 2.460 ( -1.886 -1.992 0.148) 2.747 2.499 ( 1.513 -3.454 -1.329) 3.998 2.509 ( -3.732 -1.558 -0.443) 4.069 2.533 ( 1.096 -1.619 -0.053) 1.956 2.571 ( -0.472 1.839 -0.624) 1.998 2.615 ( 1.109 1.839 -0.717) 2.264 2.711 ( 0.831 -2.010 2.085) 3.013 2.741 ( -0.039 0.020 -0.356) 0.359 2.903 ( 0.504 1.424 0.845) 1.731 2.959 ( -3.085 1.180 1.025) 3.458 2.989 ( 1.494 -3.180 0.598) 3.564 3.349 ( 0.069 0.954 -2.507) 2.683 3.525 ( -2.681 -4.055 -0.916) 4.946 3.585 ( 1.357 1.534 0.557) 2.123 3.684 ( -0.836 -0.276 3.131) 3.252 3.959 ( 3.297 4.080 -4.878) 7.163 4.141 ( -1.496 -1.485 -4.656) 5.112 5.073 ( 1.389 2.271 0.056) 2.663 5.178 ( -0.488 0.074 -0.785) 0.927 5.210 ( -0.829 -0.095 0.521) 0.983 5.223 ( 0.002 -1.613 0.714) 1.764 5.271 ( -0.367 -0.297 1.548) 1.619 5.299 ( 0.194 -1.325 3.099) 3.376 5.430 ( 1.744 2.611 3.578) 4.760 5.492 ( 0.537 0.837 2.871) 3.038 5.613 ( -1.851 -1.483 -1.621) 2.873 5.893 ( 0.099 -0.475 -6.310) 6.329 6.933 ( 0.119 0.644 -1.201) 1.368 6.984 ( -0.204 -0.764 -0.669) 1.036 ======================= Grid point 92 (26/43) ======================= q-point: (-0.29 0.57 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( -1.068 2.238 2.914) 3.827 0.774 ( 0.809 2.052 4.514) 5.024 0.808 ( -3.064 -0.947 -0.457) 3.240 0.867 ( -1.890 0.903 1.184) 2.406 0.915 ( 1.154 -2.268 1.275) 2.846 0.964 ( 4.581 0.831 2.318) 5.201 0.980 ( -0.022 -1.963 2.863) 3.472 1.057 ( 0.488 3.601 5.066) 6.234 1.103 ( -0.000 -2.382 4.479) 5.073 1.161 ( -0.549 -1.008 -4.078) 4.237 1.176 ( -0.660 -0.768 4.088) 4.212 1.294 ( 0.070 1.930 1.128) 2.236 1.318 ( 0.512 -4.332 2.648) 5.103 1.400 ( -0.251 -0.774 0.967) 1.263 1.456 ( 0.115 3.560 0.065) 3.562 1.483 ( -1.551 1.703 1.248) 2.620 1.501 ( 0.300 -1.452 0.259) 1.505 1.613 ( -0.127 3.111 0.311) 3.129 1.679 ( -1.007 -1.232 0.570) 1.690 1.722 ( 0.124 -4.491 3.394) 5.630 1.745 ( 2.819 -1.646 -4.095) 5.237 1.753 ( 1.500 -1.134 0.908) 2.089 1.843 ( 1.489 2.732 -1.405) 3.414 1.859 ( -2.366 -1.809 -0.638) 3.046 1.915 ( 2.891 -3.771 -0.012) 4.752 1.993 ( 0.273 0.636 1.574) 1.719 2.191 ( -2.721 7.162 -0.387) 7.671 2.240 ( -4.258 0.222 -1.699) 4.590 2.334 ( -3.168 5.135 -1.160) 6.144 2.359 ( -2.141 -3.260 0.362) 3.916 2.365 ( 5.802 3.240 -0.914) 6.708 2.416 ( 2.208 -0.835 -1.070) 2.592 2.422 ( -2.132 -1.613 -0.846) 2.804 2.499 ( 2.247 -4.122 -1.035) 4.807 2.538 ( -0.611 0.108 0.095) 0.628 2.603 ( 0.609 1.683 0.353) 1.824 2.634 ( -0.777 0.676 0.239) 1.058 2.656 ( 0.105 -1.561 1.288) 2.026 2.758 ( -0.723 0.769 -1.647) 1.956 2.918 ( -0.976 1.481 0.858) 1.971 2.947 ( 0.982 0.399 1.587) 1.909 2.981 ( 1.390 -3.933 0.543) 4.207 3.374 ( -0.586 1.630 -2.168) 2.775 3.457 ( 2.213 -3.971 -1.630) 4.830 3.622 ( -1.302 1.651 1.077) 2.362 3.664 ( 0.768 -0.575 2.519) 2.696 4.030 ( -2.339 2.708 -4.713) 5.918 4.102 ( 1.255 -1.014 -4.591) 4.866 5.111 ( -0.954 1.375 0.074) 1.675 5.174 ( 0.981 0.529 0.748) 1.343 5.187 ( -0.323 -1.396 0.548) 1.534 5.219 ( -0.029 0.238 -1.216) 1.239 5.269 ( -0.217 0.365 1.584) 1.640 5.290 ( 0.604 -1.461 2.828) 3.240 5.460 ( -0.179 0.374 6.144) 6.158 5.516 ( -1.820 2.193 0.182) 2.856 5.575 ( 1.259 -0.928 -0.667) 1.701 5.890 ( 0.341 -0.791 -6.358) 6.416 6.939 ( -0.750 1.488 -1.082) 1.986 6.976 ( 0.818 -1.599 -0.842) 1.984 ======================= Grid point 110 (27/43) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 43 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( -0.000 -0.000 10.310) 10.310 0.432 ( 0.000 -0.000 10.310) 10.310 0.611 ( 0.000 0.000 -8.314) 8.314 0.611 ( 0.000 -0.000 -8.314) 8.314 0.900 ( 0.000 0.000 6.989) 6.989 1.064 ( -0.000 0.000 15.514) 15.514 1.163 ( 0.000 0.000 0.464) 0.464 1.163 ( 0.000 0.000 0.464) 0.464 1.229 ( 0.000 0.000 -4.749) 4.749 1.341 ( -0.000 0.000 -0.451) 0.451 1.341 ( 0.000 0.000 -0.451) 0.451 1.380 ( 0.000 0.000 0.223) 0.223 1.380 ( 0.000 0.000 0.223) 0.223 1.529 ( 0.000 -0.000 0.484) 0.484 1.573 ( 0.000 -0.000 1.315) 1.315 1.573 ( 0.000 0.000 1.315) 1.315 1.646 ( -0.000 -0.000 -0.321) 0.321 1.659 ( 0.000 0.000 4.770) 4.770 1.659 ( 0.000 0.000 4.770) 4.770 1.662 ( -0.000 0.000 -4.267) 4.267 1.763 ( 0.000 0.000 -5.145) 5.145 1.763 ( 0.000 0.000 -5.145) 5.145 1.908 ( 0.000 0.000 0.780) 0.780 1.964 ( 0.000 0.000 -1.819) 1.819 2.030 ( 0.000 0.000 -0.066) 0.066 2.030 ( 0.000 0.000 -0.066) 0.066 2.065 ( 0.000 -0.000 -0.114) 0.114 2.065 ( 0.000 0.000 -0.114) 0.114 2.227 ( 0.000 -0.000 0.520) 0.520 2.227 ( -0.000 0.000 0.520) 0.520 2.283 ( 0.000 0.000 1.934) 1.934 2.342 ( 0.000 0.000 -0.956) 0.956 2.421 ( 0.000 0.000 -0.094) 0.094 2.421 ( 0.000 0.000 -0.094) 0.094 2.481 ( 0.000 0.000 -0.409) 0.409 2.481 ( 0.000 0.000 -0.409) 0.409 2.524 ( 0.000 0.000 -0.007) 0.007 2.524 ( 0.000 0.000 -0.007) 0.007 2.894 ( 0.000 0.000 0.351) 0.351 2.921 ( 0.000 0.000 3.774) 3.774 3.065 ( 0.000 0.000 -6.467) 6.467 3.508 ( 0.000 0.000 -0.178) 0.178 3.508 ( 0.000 0.000 -0.178) 0.178 3.571 ( 0.000 0.000 0.138) 0.138 3.571 ( 0.000 0.000 0.138) 0.138 3.598 ( 0.000 0.000 2.252) 2.252 3.793 ( 0.000 -0.000 -2.526) 2.526 3.910 ( 0.000 -0.000 -2.998) 2.998 5.080 ( 0.000 -0.000 -0.089) 0.089 5.080 ( 0.000 -0.000 -0.089) 0.089 5.185 ( 0.000 0.000 0.592) 0.592 5.185 ( -0.000 0.000 0.592) 0.592 5.369 ( 0.000 0.000 -1.000) 1.000 5.369 ( 0.000 -0.000 -1.000) 1.000 5.376 ( -0.000 0.000 1.574) 1.574 5.484 ( 0.000 0.000 0.432) 0.432 5.484 ( 0.000 0.000 0.432) 0.432 5.857 ( 0.000 0.000 1.381) 1.381 6.865 ( 0.000 0.000 -0.411) 0.411 7.052 ( 0.000 0.000 -0.344) 0.344 ======================= Grid point 111 (28/43) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 4.097 11.025 6.778) 13.575 0.548 ( 9.658 -0.771 4.278) 10.591 0.588 ( 3.659 -0.497 -3.614) 5.167 0.751 ( 5.927 4.345 -5.963) 9.464 0.882 ( -0.146 -0.603 3.866) 3.916 1.036 ( -2.063 -2.762 6.631) 7.474 1.103 ( -2.509 -0.359 5.874) 6.398 1.128 ( -0.992 -0.149 3.538) 3.677 1.210 ( -5.600 -0.661 -1.403) 5.811 1.290 ( -0.721 -4.431 0.549) 4.523 1.364 ( -0.656 3.625 -0.622) 3.736 1.409 ( 1.205 -1.541 -0.941) 2.171 1.421 ( 1.099 -0.010 -0.596) 1.250 1.494 ( -3.928 -2.926 3.822) 6.212 1.555 ( 2.100 2.291 1.451) 3.430 1.568 ( -1.291 -1.307 0.392) 1.879 1.616 ( -0.755 0.394 0.187) 0.872 1.621 ( -2.795 -2.756 -1.048) 4.063 1.679 ( 1.589 -1.938 2.311) 3.409 1.715 ( 1.213 3.367 -1.931) 4.067 1.735 ( -0.310 0.782 -4.400) 4.480 1.777 ( -1.968 -0.119 -3.152) 3.718 1.841 ( -0.285 -1.344 0.191) 1.387 1.952 ( -1.203 -0.358 -0.220) 1.274 1.985 ( -3.613 1.580 0.943) 4.054 2.012 ( -2.103 -4.233 -1.239) 4.887 2.062 ( 1.250 -0.713 0.418) 1.499 2.127 ( -0.884 -0.791 -0.247) 1.212 2.197 ( -1.261 1.457 1.610) 2.511 2.253 ( 2.858 1.667 -0.205) 3.315 2.296 ( 5.030 0.587 -0.235) 5.070 2.399 ( 2.250 2.754 -0.871) 3.661 2.423 ( 0.128 -0.038 -0.678) 0.691 2.461 ( -0.206 -0.152 0.038) 0.259 2.471 ( 2.248 0.657 -0.398) 2.376 2.489 ( 1.305 -0.442 0.132) 1.383 2.547 ( 0.786 1.931 0.102) 2.087 2.581 ( 4.414 2.551 -0.376) 5.112 2.871 ( -2.601 -1.414 1.347) 3.252 2.914 ( -0.224 -0.394 3.099) 3.132 3.021 ( -2.527 -1.327 -5.636) 6.318 3.375 ( -8.240 -4.597 1.714) 9.590 3.482 ( -2.778 -1.607 -0.218) 3.216 3.565 ( -0.684 -0.796 0.723) 1.274 3.581 ( -1.116 0.064 0.735) 1.338 3.641 ( 3.888 2.159 0.483) 4.474 3.854 ( 3.369 1.308 -2.497) 4.392 3.908 ( 0.893 0.977 -3.343) 3.595 5.073 ( -0.493 -0.389 0.033) 0.629 5.129 ( 3.049 2.083 -0.737) 3.765 5.172 ( -0.310 -0.851 0.863) 1.251 5.203 ( 0.750 1.122 -0.441) 1.420 5.329 ( -1.488 0.112 1.311) 1.987 5.402 ( 3.798 -1.724 -1.365) 4.389 5.443 ( 1.991 3.374 0.716) 3.982 5.475 ( 0.973 -1.393 1.577) 2.318 5.486 ( -1.326 1.715 0.043) 2.168 5.837 ( -1.387 -0.909 -0.788) 1.836 6.866 ( 0.196 0.124 -0.477) 0.530 7.043 ( -0.789 -0.453 -0.373) 0.983 ======================= Grid point 112 (29/43) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 4.557 1.453 -4.826) 6.795 0.696 ( 3.946 3.138 4.150) 6.530 0.749 ( 3.512 1.680 2.710) 4.743 0.798 ( 4.254 3.346 2.394) 5.917 0.958 ( 4.708 1.750 0.633) 5.063 0.998 ( -1.047 -0.369 -0.976) 1.478 1.060 ( -2.268 -2.307 1.795) 3.700 1.112 ( -1.381 2.008 -0.012) 2.437 1.149 ( -1.821 0.637 7.673) 7.912 1.231 ( 0.547 -2.943 1.911) 3.552 1.302 ( -5.548 -0.922 1.047) 5.721 1.352 ( -4.815 -4.228 -0.980) 6.482 1.387 ( -1.932 -2.153 0.947) 3.043 1.441 ( -0.573 -0.335 2.497) 2.584 1.504 ( -3.844 -4.924 2.673) 6.795 1.568 ( 1.442 0.869 0.634) 1.799 1.598 ( -0.779 1.311 -0.107) 1.529 1.635 ( 1.967 -1.148 -3.878) 4.497 1.701 ( 1.930 0.432 -0.802) 2.134 1.719 ( -3.307 0.188 -0.389) 3.335 1.733 ( -1.685 2.755 2.891) 4.335 1.784 ( 0.266 0.993 -4.923) 5.029 1.870 ( 1.432 -2.937 0.607) 3.323 1.882 ( -0.460 -3.466 -1.159) 3.684 1.962 ( -0.003 1.156 -0.284) 1.191 1.971 ( -1.606 3.145 1.339) 3.777 2.059 ( -1.627 0.657 0.022) 1.755 2.088 ( 1.500 -0.255 -1.027) 1.835 2.225 ( 1.555 0.033 2.107) 2.619 2.341 ( 1.436 0.094 -0.989) 1.746 2.352 ( 0.341 -0.033 -0.376) 0.509 2.421 ( 1.017 1.681 -0.374) 2.000 2.435 ( 1.926 1.355 -0.124) 2.358 2.459 ( 1.216 -2.298 -1.405) 2.955 2.513 ( 2.062 -0.143 -0.179) 2.075 2.556 ( 1.292 5.294 -0.425) 5.466 2.583 ( 3.281 -0.286 -0.473) 3.328 2.670 ( 2.351 1.420 -0.480) 2.788 2.796 ( -3.062 -0.734 1.081) 3.329 2.906 ( -0.226 -0.836 1.912) 2.099 2.980 ( -1.394 -0.505 -2.165) 2.624 3.200 ( -7.300 -3.699 0.873) 8.230 3.385 ( -4.901 -2.187 -0.516) 5.392 3.550 ( 0.243 -0.982 0.817) 1.300 3.578 ( -0.043 0.571 -0.556) 0.798 3.717 ( 2.209 1.743 3.053) 4.152 3.854 ( -0.800 -1.708 -2.885) 3.447 3.991 ( 3.830 2.881 -3.694) 6.051 5.060 ( -0.408 -0.558 0.127) 0.703 5.159 ( -0.264 -0.191 0.083) 0.336 5.191 ( 1.894 1.343 0.556) 2.387 5.232 ( 1.226 1.438 -1.280) 2.282 5.311 ( -0.905 0.058 1.716) 1.941 5.421 ( -0.898 -2.486 1.130) 2.875 5.464 ( 2.546 -0.623 -2.362) 3.528 5.484 ( -0.528 1.563 2.567) 3.051 5.536 ( 2.854 2.549 3.409) 5.125 5.805 ( -1.335 -0.851 -4.955) 5.202 6.877 ( 0.808 0.499 -0.562) 1.103 7.018 ( -1.339 -0.758 -0.464) 1.607 ======================= Grid point 113 (30/43) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -0.444 -1.600 -1.256) 2.082 0.738 ( 4.629 1.316 -0.518) 4.840 0.847 ( 5.348 1.069 3.798) 6.646 0.892 ( 1.119 0.500 0.472) 1.314 0.948 ( -1.229 1.853 1.387) 2.621 1.001 ( -2.682 1.499 0.257) 3.083 1.027 ( -7.552 -1.316 -0.559) 7.686 1.076 ( 1.794 1.368 3.793) 4.413 1.141 ( 1.351 0.543 -0.786) 1.655 1.212 ( 1.856 -3.480 4.115) 5.700 1.263 ( -2.270 -2.171 1.723) 3.582 1.277 ( -0.609 -1.717 2.463) 3.063 1.380 ( 0.068 2.921 0.431) 2.953 1.411 ( -0.032 -0.139 -0.346) 0.374 1.462 ( 3.532 -0.076 0.261) 3.543 1.562 ( -5.831 -2.503 1.043) 6.431 1.581 ( 0.034 -0.483 1.746) 1.812 1.635 ( -2.289 0.317 3.155) 3.910 1.653 ( -0.397 -1.249 -0.762) 1.516 1.700 ( -0.739 0.683 -1.029) 1.440 1.722 ( -0.961 -0.646 0.741) 1.375 1.777 ( 0.672 0.837 -2.895) 3.088 1.837 ( -0.851 -0.200 -1.307) 1.572 1.929 ( 4.899 -3.630 -0.401) 6.110 1.975 ( 0.526 0.629 1.614) 1.811 2.032 ( -0.876 4.235 -1.149) 4.475 2.041 ( 0.344 2.753 1.013) 2.954 2.118 ( 0.150 -0.566 -1.339) 1.462 2.244 ( 1.830 -1.262 0.364) 2.252 2.296 ( -1.850 -0.866 0.544) 2.114 2.340 ( -0.940 -0.689 -0.752) 1.387 2.453 ( 0.242 1.160 -1.420) 1.850 2.486 ( 3.606 -0.567 -0.884) 3.756 2.508 ( 2.420 2.446 -0.287) 3.453 2.535 ( 0.842 -0.178 -0.221) 0.888 2.577 ( -0.722 -0.860 -0.481) 1.222 2.609 ( -3.275 1.582 -0.491) 3.670 2.674 ( 1.530 -2.527 -0.140) 2.957 2.815 ( 1.445 3.736 0.681) 4.063 2.882 ( -0.719 -1.816 0.904) 2.152 2.972 ( 0.786 0.694 0.812) 1.326 3.065 ( -5.050 -2.299 -0.210) 5.553 3.312 ( -1.875 -0.454 -1.275) 2.312 3.550 ( 0.415 -0.294 0.919) 1.050 3.582 ( 0.056 0.003 -0.930) 0.931 3.750 ( 0.600 0.714 3.157) 3.292 3.826 ( -0.464 -1.027 -3.020) 3.223 4.058 ( 1.486 1.163 -3.673) 4.129 5.051 ( -0.121 -0.202 0.117) 0.263 5.156 ( -0.002 0.071 -0.476) 0.481 5.223 ( 0.736 0.627 1.540) 1.819 5.265 ( 0.850 1.060 -1.599) 2.098 5.298 ( -0.538 -0.008 1.922) 1.995 5.375 ( -1.445 -1.471 1.261) 2.417 5.467 ( -1.146 0.190 3.590) 3.773 5.516 ( 2.343 -0.576 -1.430) 2.805 5.597 ( 2.058 1.394 3.821) 4.558 5.775 ( -1.355 -0.494 -6.968) 7.116 6.900 ( 0.930 0.585 -0.657) 1.281 6.988 ( -1.123 -0.618 -0.478) 1.368 ======================= Grid point 114 (31/43) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.629 -4.457 1.565) 4.766 0.732 ( -6.054 1.816 -0.261) 6.326 0.891 ( -0.235 0.747 0.578) 0.974 0.924 ( -2.260 0.278 -3.220) 3.944 0.951 ( 2.959 0.022 1.266) 3.218 0.993 ( 1.063 -0.566 0.755) 1.421 1.009 ( 6.963 -0.418 1.157) 7.071 1.095 ( -3.010 -2.229 0.589) 3.791 1.109 ( -0.302 0.435 5.305) 5.332 1.188 ( -2.640 -1.272 2.771) 4.034 1.239 ( 1.151 3.762 3.861) 5.512 1.316 ( 4.342 0.961 -0.146) 4.450 1.384 ( -3.366 -2.427 1.042) 4.279 1.408 ( 0.918 1.321 0.385) 1.654 1.485 ( 1.098 2.494 -4.067) 4.895 1.535 ( -0.512 1.041 4.170) 4.329 1.576 ( -0.792 0.154 2.471) 2.599 1.638 ( -0.577 1.486 -0.025) 1.594 1.647 ( 2.253 -0.628 3.895) 4.543 1.704 ( 2.863 0.528 -1.281) 3.181 1.711 ( 0.814 -1.948 0.504) 2.171 1.791 ( 0.231 -0.249 -2.098) 2.125 1.836 ( 0.793 0.247 -2.544) 2.677 1.937 ( -3.199 1.455 -1.306) 3.749 1.979 ( 0.426 -1.688 1.172) 2.098 2.022 ( 1.316 -2.653 0.387) 2.987 2.055 ( -3.001 -2.022 0.014) 3.618 2.100 ( -0.781 3.220 -0.282) 3.325 2.232 ( 0.957 -1.234 1.237) 1.992 2.321 ( -1.022 1.233 -1.331) 2.082 2.359 ( 4.761 1.133 -2.553) 5.520 2.447 ( -1.207 -0.574 -1.111) 1.738 2.470 ( -4.878 -0.711 0.740) 4.984 2.515 ( -2.509 -2.135 -0.871) 3.408 2.545 ( 0.021 0.004 -1.395) 1.395 2.576 ( 0.307 1.009 -0.406) 1.130 2.594 ( 2.609 -0.951 1.087) 2.982 2.662 ( -1.811 0.837 1.193) 2.324 2.807 ( -2.293 -1.901 1.374) 3.280 2.897 ( 1.762 1.041 -0.295) 2.068 2.980 ( -1.669 -0.659 -0.713) 1.931 3.051 ( 4.713 3.165 1.492) 5.869 3.315 ( 1.918 0.879 -1.435) 2.552 3.555 ( 0.334 -0.170 0.691) 0.786 3.578 ( -0.235 -0.495 -0.731) 0.913 3.757 ( -0.243 -0.178 2.587) 2.605 3.825 ( 0.358 1.124 -2.975) 3.200 4.059 ( -1.395 -1.150 -3.812) 4.219 5.053 ( 0.155 0.430 -0.023) 0.458 5.161 ( 0.213 0.342 -0.907) 0.993 5.225 ( -0.417 -0.754 1.703) 1.908 5.262 ( -1.607 -0.822 -1.799) 2.549 5.298 ( 0.251 0.694 2.139) 2.263 5.366 ( 1.035 0.571 2.139) 2.444 5.441 ( -1.408 -0.928 3.842) 4.195 5.535 ( 0.648 -0.663 -1.321) 1.614 5.624 ( -0.103 -0.104 3.093) 3.096 5.758 ( -0.115 0.303 -6.942) 6.949 6.902 ( -0.835 -0.445 -0.890) 1.300 6.986 ( 0.985 0.609 -0.274) 1.190 ======================= Grid point 115 (32/43) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -6.951 -2.860 4.812) 8.925 0.710 ( -0.202 0.181 1.968) 1.986 0.814 ( -4.300 -7.603 -2.002) 8.961 0.854 ( -7.873 0.237 -4.646) 9.145 0.927 ( -4.887 -2.038 5.061) 7.325 0.984 ( 0.773 -0.252 0.254) 0.851 1.069 ( 5.864 1.203 0.868) 6.049 1.130 ( 0.337 1.538 -1.852) 2.431 1.177 ( -0.108 0.706 7.838) 7.870 1.181 ( 5.934 -0.712 2.016) 6.308 1.302 ( 3.838 1.324 0.382) 4.078 1.339 ( 1.633 3.726 2.495) 4.772 1.401 ( 2.672 2.736 -1.411) 4.076 1.483 ( 2.591 0.634 1.402) 3.014 1.518 ( 2.978 1.576 0.719) 3.445 1.541 ( 0.292 2.317 3.030) 3.825 1.552 ( -1.759 0.886 0.828) 2.137 1.618 ( -1.656 0.481 1.825) 2.511 1.674 ( 1.403 -3.659 -0.195) 3.923 1.687 ( -1.037 -1.093 1.553) 2.164 1.748 ( 1.039 -2.223 -1.820) 3.055 1.825 ( 1.113 -0.105 -3.547) 3.719 1.873 ( 2.020 3.742 -1.400) 4.477 1.895 ( -3.878 3.429 -1.822) 5.487 1.946 ( -0.028 -1.497 1.927) 2.441 2.000 ( 2.127 -1.424 -1.534) 2.984 2.058 ( 1.612 -1.207 0.087) 2.015 2.092 ( -0.395 -0.339 -1.488) 1.576 2.251 ( -0.052 0.445 -0.300) 0.539 2.317 ( -2.924 2.860 2.315) 4.700 2.346 ( -3.099 -4.774 -0.686) 5.733 2.411 ( -0.478 -2.283 0.048) 2.333 2.432 ( -1.531 0.399 -0.465) 1.649 2.468 ( -0.329 1.170 -1.527) 1.952 2.523 ( -2.670 0.163 -1.195) 2.930 2.554 ( -0.006 -5.265 -0.237) 5.270 2.572 ( -3.303 0.446 0.645) 3.395 2.658 ( -1.933 -1.062 0.863) 2.369 2.792 ( 2.439 2.074 1.284) 3.449 2.924 ( 0.510 -0.239 1.741) 1.830 2.968 ( 0.531 0.751 -2.867) 3.010 3.195 ( 7.191 4.711 1.470) 8.721 3.390 ( 4.891 2.123 -0.776) 5.388 3.557 ( 0.086 0.156 0.152) 0.234 3.571 ( 0.206 -0.478 -0.007) 0.520 3.726 ( -2.635 -1.460 2.016) 3.625 3.857 ( 1.218 2.065 -3.074) 3.898 3.990 ( -4.156 -3.174 -3.713) 6.413 5.063 ( 0.350 0.706 -0.177) 0.808 5.166 ( 0.222 -0.485 -0.519) 0.744 5.202 ( -1.429 -0.522 0.788) 1.713 5.212 ( -2.220 -1.256 -0.957) 2.724 5.314 ( 0.377 1.154 1.803) 2.174 5.402 ( 0.525 -0.514 2.906) 2.998 5.409 ( 0.882 -0.471 2.283) 2.493 5.526 ( -0.798 -0.792 -1.237) 1.671 5.581 ( -3.971 -1.296 0.080) 4.178 5.783 ( 2.025 1.027 -3.707) 4.347 6.880 ( -0.919 -0.504 -0.775) 1.303 7.017 ( 1.399 0.827 -0.293) 1.651 ======================= Grid point 116 (33/43) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.421 ( -3.003 -0.060 8.517) 9.031 0.617 ( -9.492 -6.066 7.795) 13.699 0.649 ( -4.184 -5.249 -5.947) 8.968 0.713 ( -6.868 -1.469 -7.263) 10.104 0.884 ( 0.965 0.079 3.687) 3.812 1.037 ( 3.713 0.604 5.145) 6.373 1.104 ( -0.959 0.399 10.704) 10.755 1.153 ( 0.894 1.362 -1.761) 2.399 1.191 ( 4.077 3.149 -0.689) 5.198 1.300 ( 4.349 1.111 -0.147) 4.491 1.360 ( -1.938 -0.419 -0.031) 1.984 1.386 ( 1.280 0.022 0.577) 1.404 1.430 ( -1.199 -0.289 -1.132) 1.674 1.531 ( 0.087 0.288 3.070) 3.085 1.536 ( 4.302 -1.545 2.623) 5.270 1.564 ( -1.402 3.583 0.266) 3.857 1.600 ( 1.521 -0.321 -1.897) 2.452 1.627 ( 2.919 0.257 1.238) 3.181 1.642 ( 0.527 1.152 2.365) 2.683 1.712 ( 2.446 2.891 -2.418) 4.493 1.737 ( -1.855 -2.246 -0.946) 3.062 1.784 ( -1.745 0.101 -3.861) 4.238 1.854 ( 0.184 -0.047 -1.471) 1.483 1.957 ( 0.645 1.405 -0.693) 1.694 1.992 ( 3.332 2.800 0.651) 4.401 2.014 ( 2.078 -1.382 -1.554) 2.940 2.078 ( -0.602 -0.420 -1.041) 1.274 2.109 ( 0.171 0.742 1.285) 1.494 2.211 ( -1.267 -1.543 0.150) 2.002 2.253 ( -0.784 0.119 0.231) 0.826 2.282 ( -3.407 -1.985 0.981) 4.063 2.389 ( -2.458 -1.302 0.173) 2.787 2.421 ( 0.834 -0.687 -0.513) 1.196 2.463 ( -1.107 1.362 -0.232) 1.771 2.473 ( -2.354 -1.194 -0.550) 2.696 2.499 ( -0.806 -1.582 -0.954) 2.016 2.544 ( -0.519 -1.843 0.254) 1.931 2.576 ( -4.784 -1.158 0.253) 4.929 2.871 ( 2.572 1.584 1.343) 3.305 2.919 ( -0.112 -0.322 3.215) 3.233 3.013 ( 3.083 1.931 -5.552) 6.637 3.374 ( 8.069 4.890 1.827) 9.610 3.484 ( 2.747 1.377 -0.295) 3.086 3.565 ( 0.409 0.378 0.394) 0.682 3.583 ( 1.235 0.536 0.974) 1.662 3.644 ( -4.226 -2.224 -0.106) 4.777 3.864 ( -4.682 -2.746 -3.386) 6.397 3.899 ( 0.360 0.203 -2.505) 2.539 5.075 ( 0.375 0.392 -0.202) 0.579 5.126 ( -3.017 -1.901 -0.424) 3.591 5.181 ( 0.315 -0.914 0.462) 1.071 5.192 ( -0.797 0.817 -0.073) 1.144 5.334 ( 0.423 1.788 1.167) 2.177 5.375 ( 0.232 -2.606 0.858) 2.753 5.454 ( 2.122 0.664 1.979) 2.977 5.470 ( -5.219 -2.421 -1.009) 5.841 5.507 ( -1.902 -0.080 -1.178) 2.239 5.832 ( 2.070 1.077 -0.256) 2.348 6.867 ( -0.262 -0.141 -0.519) 0.599 7.042 ( 0.830 0.481 -0.340) 1.018 ======================= Grid point 118 (34/43) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 9.505 2.531 6.455) 11.765 0.650 ( -2.260 6.576 -5.622) 8.942 0.715 ( 1.544 3.982 2.487) 4.943 0.848 ( 0.272 7.609 0.198) 7.616 0.905 ( 4.359 3.078 0.543) 5.364 0.988 ( 0.149 -1.387 1.045) 1.743 1.066 ( -3.489 -3.701 1.746) 5.378 1.149 ( 0.991 1.822 8.911) 9.149 1.179 ( -1.028 -3.135 -2.204) 3.967 1.200 ( -1.906 -3.985 3.207) 5.458 1.346 ( -0.340 -5.655 -0.597) 5.697 1.383 ( -1.048 -1.149 0.637) 1.681 1.410 ( -3.381 0.025 0.126) 3.383 1.444 ( -2.767 -2.689 2.836) 4.789 1.527 ( -3.705 -3.002 1.315) 4.946 1.548 ( 0.407 -1.140 2.894) 3.137 1.604 ( -0.085 0.368 -3.368) 3.389 1.630 ( 3.220 0.061 2.833) 4.289 1.642 ( 0.806 0.721 0.788) 1.338 1.694 ( 1.345 -3.714 -0.161) 3.954 1.759 ( 3.139 -0.274 -1.903) 3.681 1.783 ( -2.988 0.867 -3.919) 5.004 1.866 ( -1.199 4.149 -2.101) 4.802 1.918 ( -3.260 -3.728 0.087) 4.952 1.970 ( -0.806 1.080 -1.513) 2.026 2.010 ( 3.553 -3.395 0.364) 4.927 2.050 ( -2.373 2.055 -0.102) 3.141 2.109 ( 1.791 -5.144 1.093) 5.555 2.178 ( -2.583 5.136 0.022) 5.749 2.327 ( 4.557 4.364 0.356) 6.320 2.378 ( -0.012 3.710 -0.267) 3.719 2.393 ( 2.313 -1.000 0.637) 2.599 2.437 ( 1.167 -0.343 -0.615) 1.363 2.448 ( -2.383 1.418 -1.086) 2.978 2.484 ( -0.115 0.994 0.592) 1.163 2.527 ( 1.521 0.969 -1.464) 2.323 2.590 ( 2.194 2.947 0.196) 3.680 2.649 ( 2.428 3.449 -0.009) 4.217 2.817 ( -1.846 -3.519 0.808) 4.055 2.911 ( -0.859 -0.038 2.304) 2.459 2.985 ( -0.238 -1.601 -3.391) 3.758 3.249 ( -4.248 -7.521 1.095) 8.707 3.416 ( -2.251 -4.513 -0.390) 5.059 3.547 ( -1.553 -0.882 0.230) 1.800 3.573 ( 0.570 -0.703 0.242) 0.937 3.702 ( 1.303 2.919 1.886) 3.712 3.891 ( -1.613 1.437 -2.722) 3.475 3.946 ( 3.756 3.206 -3.685) 6.161 5.075 ( -0.341 0.575 -0.175) 0.691 5.155 ( 0.690 0.188 0.928) 1.172 5.186 ( 0.173 2.364 -0.997) 2.571 5.215 ( 1.457 0.042 -0.890) 1.708 5.323 ( -0.838 -0.871 0.731) 1.413 5.397 ( 1.767 1.051 3.487) 4.048 5.424 ( 0.064 -2.272 1.703) 2.840 5.509 ( 0.130 1.724 -1.396) 2.222 5.549 ( 0.066 4.086 1.143) 4.243 5.803 ( -0.329 -2.165 -3.449) 4.086 6.874 ( 0.346 0.755 -0.644) 1.051 7.025 ( -0.683 -1.304 -0.391) 1.523 ======================= Grid point 119 (35/43) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 0.585 -3.205 3.162) 4.540 0.705 ( 1.773 5.738 -3.789) 7.101 0.790 ( 3.626 2.446 2.290) 4.937 0.899 ( -1.938 -0.881 -0.245) 2.143 0.955 ( 2.506 -0.498 2.591) 3.639 1.003 ( 1.344 3.282 0.293) 3.558 1.047 ( 1.144 -1.244 -0.076) 1.691 1.139 ( -2.127 -1.415 6.528) 7.010 1.157 ( -0.149 -2.428 1.852) 3.057 1.162 ( -1.034 1.956 -0.264) 2.228 1.270 ( -2.274 -2.043 1.183) 3.278 1.306 ( -2.010 -0.377 0.081) 2.047 1.389 ( 0.434 -1.622 0.853) 1.883 1.413 ( 0.245 2.731 0.481) 2.784 1.438 ( -4.174 -0.915 4.036) 5.878 1.544 ( 1.170 -2.496 2.813) 3.939 1.596 ( -0.191 -1.631 -3.102) 3.510 1.648 ( -1.457 1.106 -2.312) 2.948 1.677 ( 3.281 -4.496 4.332) 7.053 1.699 ( -0.680 -1.009 1.908) 2.263 1.740 ( -1.786 -0.545 -0.134) 1.872 1.783 ( -2.081 -1.709 -2.351) 3.575 1.829 ( 1.941 -0.784 -0.315) 2.117 1.860 ( -2.688 2.382 -3.720) 5.171 1.970 ( 0.296 -1.310 0.412) 1.404 2.024 ( 1.160 -3.163 0.521) 3.410 2.091 ( 2.037 5.363 -0.517) 5.760 2.119 ( 2.127 1.888 -1.277) 3.118 2.216 ( -0.112 4.119 2.217) 4.679 2.357 ( -4.549 -1.082 1.221) 4.833 2.378 ( -2.067 1.552 -0.545) 2.642 2.409 ( 1.554 -1.542 -2.192) 3.098 2.441 ( 4.413 1.159 -0.342) 4.576 2.489 ( 0.092 3.506 -0.718) 3.580 2.535 ( 2.363 2.200 -0.110) 3.231 2.541 ( 2.263 -3.728 -1.261) 4.540 2.634 ( 0.686 2.153 0.920) 2.440 2.676 ( -2.037 -0.246 -0.097) 2.054 2.805 ( 2.340 0.615 -1.181) 2.692 2.887 ( -1.334 -0.690 1.799) 2.343 2.972 ( -0.239 -0.089 -0.191) 0.319 3.110 ( -4.317 -5.266 -0.301) 6.816 3.346 ( -2.290 -1.380 -1.056) 2.875 3.520 ( 0.877 -3.637 -0.277) 3.752 3.575 ( -0.418 1.140 0.522) 1.322 3.736 ( 1.228 -0.225 2.830) 3.093 3.878 ( -2.650 3.692 -2.952) 5.419 4.026 ( 3.110 0.610 -3.564) 4.769 5.075 ( -1.125 2.022 -0.120) 2.317 5.164 ( 0.117 0.733 0.510) 0.900 5.212 ( 0.795 0.601 0.062) 0.998 5.244 ( 1.972 -0.370 -1.415) 2.455 5.302 ( -0.538 -0.843 1.382) 1.706 5.372 ( -1.123 -2.689 1.584) 3.316 5.465 ( 2.362 1.361 1.291) 3.016 5.518 ( -1.081 1.596 1.667) 2.549 5.579 ( 0.808 1.097 3.652) 3.898 5.782 ( -0.385 -1.262 -6.810) 6.937 6.894 ( 0.811 1.226 -0.685) 1.622 6.996 ( -1.041 -1.485 -0.520) 1.886 ======================= Grid point 120 (36/43) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( -0.119 -2.077 2.547) 3.289 0.798 ( 1.816 1.798 -2.357) 3.477 0.840 ( 3.039 -1.458 1.591) 3.727 0.873 ( 4.330 -0.338 0.070) 4.344 0.945 ( -5.461 -3.730 -0.914) 6.676 1.007 ( -3.298 -1.445 -0.525) 3.639 1.025 ( -1.089 2.053 0.389) 2.356 1.110 ( -0.049 1.216 4.147) 4.322 1.115 ( 1.935 1.050 2.118) 3.055 1.218 ( -1.123 -0.418 6.792) 6.897 1.260 ( -0.993 0.200 0.867) 1.333 1.279 ( -0.154 4.641 3.308) 5.702 1.383 ( 0.005 -0.665 -0.694) 0.961 1.419 ( -0.499 -0.542 -2.810) 2.904 1.474 ( 4.114 -0.225 1.077) 4.258 1.530 ( -2.588 0.221 0.954) 2.767 1.557 ( 3.548 -1.358 1.236) 3.995 1.628 ( -0.155 0.092 -0.962) 0.978 1.649 ( -1.306 -3.583 2.931) 4.810 1.685 ( 0.443 0.652 1.993) 2.143 1.729 ( -0.993 0.952 1.289) 1.885 1.766 ( 0.885 -0.523 -5.204) 5.304 1.823 ( -1.658 -0.980 -0.519) 1.995 1.886 ( 4.492 -1.792 -0.220) 4.841 1.964 ( 0.880 -1.419 1.831) 2.478 2.000 ( -0.411 -2.676 -0.126) 2.710 2.140 ( -3.653 3.269 -1.109) 5.026 2.170 ( -2.302 4.396 -1.306) 5.131 2.232 ( -1.416 1.158 2.133) 2.810 2.298 ( 2.244 0.429 -0.125) 2.288 2.369 ( -1.041 3.787 -2.085) 4.446 2.445 ( 3.157 -2.334 0.305) 3.938 2.491 ( -2.070 -1.788 -1.645) 3.192 2.494 ( 2.231 -2.621 -1.312) 3.683 2.520 ( -0.521 -0.162 -0.175) 0.573 2.581 ( -0.221 2.472 0.664) 2.569 2.624 ( -2.264 0.319 -1.145) 2.557 2.686 ( 1.562 2.208 1.913) 3.313 2.800 ( -0.726 -4.034 -0.564) 4.137 2.893 ( 0.208 2.011 0.699) 2.140 2.986 ( 1.335 0.304 0.416) 1.431 3.019 ( -0.656 -1.861 -0.176) 1.981 3.317 ( -1.047 1.147 -1.761) 2.348 3.508 ( 3.102 -5.247 -0.808) 6.148 3.579 ( -1.483 2.576 1.098) 3.169 3.744 ( 1.195 -1.934 2.509) 3.386 3.881 ( -2.258 5.297 -2.955) 6.472 4.053 ( 0.562 -1.687 -3.521) 3.945 5.079 ( -1.160 2.693 -0.063) 2.933 5.173 ( -0.458 1.528 -0.801) 1.785 5.218 ( 0.138 -1.116 1.643) 1.991 5.258 ( 0.580 -1.732 -1.441) 2.327 5.293 ( 0.093 -0.209 1.336) 1.355 5.342 ( 0.910 -1.604 1.006) 2.101 5.485 ( -2.399 1.467 4.046) 4.928 5.520 ( 0.704 0.796 -0.042) 1.064 5.602 ( 1.692 -0.942 4.366) 4.777 5.766 ( -0.444 -0.335 -7.773) 7.793 6.914 ( -0.312 0.765 -0.808) 1.155 6.973 ( 0.353 -0.814 -0.476) 1.007 ======================= Grid point 122 (37/43) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -1.417 0.961 4.590) 4.899 0.758 ( -4.615 -0.379 -0.913) 4.720 0.807 ( -4.582 -5.594 -3.157) 7.890 0.930 ( 3.670 -0.793 1.318) 3.979 0.942 ( 3.966 -2.870 0.808) 4.961 0.986 ( -1.708 3.415 -1.199) 4.002 1.021 ( -2.337 0.637 1.567) 2.885 1.102 ( -0.722 3.114 0.771) 3.288 1.130 ( 2.378 1.068 5.479) 6.067 1.177 ( -1.698 -0.209 3.229) 3.654 1.300 ( 0.476 -0.624 2.048) 2.193 1.325 ( 5.715 -0.574 0.190) 5.747 1.355 ( 0.556 1.895 0.047) 1.975 1.453 ( 0.685 0.438 4.396) 4.470 1.487 ( 0.394 -0.685 -4.470) 4.539 1.545 ( 1.654 1.339 2.513) 3.294 1.582 ( -0.007 -3.415 7.855) 8.565 1.610 ( 1.455 -0.920 -1.534) 2.306 1.648 ( 1.243 0.584 0.465) 1.450 1.695 ( -3.178 1.573 -0.849) 3.646 1.744 ( 1.159 2.533 -0.625) 2.855 1.785 ( 2.078 -2.315 -4.607) 5.559 1.821 ( 3.511 1.167 1.362) 3.943 1.929 ( 2.160 -2.967 -2.362) 4.364 1.958 ( -1.243 -0.532 -0.573) 1.469 1.996 ( 3.496 0.384 1.778) 3.941 2.063 ( -6.671 2.314 -1.087) 7.144 2.106 ( -4.017 -0.820 0.552) 4.136 2.254 ( -0.315 1.330 -1.151) 1.787 2.354 ( 1.107 2.270 -0.659) 2.610 2.394 ( -3.304 -2.226 -0.426) 4.007 2.428 ( -0.160 3.050 -0.419) 3.083 2.448 ( 0.705 -2.389 0.024) 2.490 2.478 ( -0.563 -3.409 -1.353) 3.710 2.497 ( -2.229 0.408 1.501) 2.718 2.560 ( -1.812 -1.727 -0.998) 2.695 2.630 ( -0.583 1.594 0.699) 1.836 2.689 ( -1.923 0.463 1.580) 2.531 2.775 ( 0.402 0.083 -1.620) 1.671 2.904 ( 0.949 -0.544 1.600) 1.938 2.973 ( -0.430 -0.037 -1.537) 1.596 3.104 ( 6.975 1.774 0.812) 7.243 3.339 ( 2.361 1.467 -1.391) 3.108 3.524 ( 3.190 -2.881 -0.570) 4.336 3.573 ( -1.340 1.322 0.964) 2.115 3.738 ( -0.236 -1.379 2.313) 2.703 3.896 ( -1.422 3.663 -3.031) 4.962 4.016 ( -2.284 -2.445 -3.603) 4.917 5.084 ( -1.063 1.777 -0.165) 2.078 5.168 ( -0.829 -0.461 0.065) 0.950 5.211 ( -0.164 0.519 0.520) 0.753 5.230 ( -1.360 -1.841 -1.758) 2.886 5.303 ( 1.143 -0.082 1.330) 1.756 5.369 ( 2.593 -0.037 1.806) 3.160 5.444 ( -3.276 0.845 4.691) 5.784 5.530 ( -0.336 -0.038 -2.025) 2.053 5.603 ( -0.400 -1.820 4.236) 4.628 5.769 ( 0.779 0.779 -6.786) 6.875 6.896 ( -1.444 -0.232 -0.843) 1.688 6.995 ( 1.794 0.282 -0.386) 1.857 ======================= Grid point 127 (38/43) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.611 ( -0.119 -0.934 3.277) 3.410 0.790 ( -0.251 2.108 -2.175) 3.039 0.822 ( -1.997 -2.586 -1.925) 3.793 0.832 ( -0.605 -0.078 1.622) 1.733 0.961 ( 4.413 1.694 1.741) 5.037 0.994 ( -0.301 -1.621 -1.793) 2.436 1.046 ( 0.383 0.527 -0.068) 0.656 1.084 ( -5.162 -4.629 1.704) 7.140 1.167 ( 1.055 2.651 7.378) 7.910 1.210 ( 1.948 0.436 5.800) 6.134 1.282 ( 3.426 3.857 0.493) 5.182 1.330 ( -0.065 3.519 0.068) 3.520 1.368 ( 1.616 -0.240 -1.583) 2.275 1.436 ( -1.468 -0.660 2.702) 3.145 1.458 ( -3.487 -0.785 1.146) 3.754 1.492 ( -1.391 -3.116 1.968) 3.939 1.541 ( -0.164 -2.794 0.081) 2.800 1.601 ( 0.589 -0.855 -1.435) 1.772 1.663 ( 0.602 0.490 0.191) 0.799 1.700 ( -1.355 1.033 3.039) 3.484 1.719 ( -1.524 -1.501 -2.066) 2.974 1.755 ( 0.821 -1.857 -1.556) 2.558 1.823 ( 0.702 1.003 -0.415) 1.292 1.876 ( -0.828 -1.834 -0.974) 2.236 1.926 ( -1.401 -0.821 1.009) 1.912 1.984 ( 0.337 -0.471 0.412) 0.711 2.178 ( 3.081 4.610 -0.489) 5.567 2.210 ( 3.416 4.844 0.309) 5.935 2.267 ( 0.244 -0.501 0.323) 0.644 2.342 ( -6.506 0.606 1.216) 6.647 2.348 ( 2.054 -4.509 -0.646) 4.997 2.423 ( -0.673 2.019 -2.007) 2.925 2.455 ( 0.046 -0.452 -2.175) 2.222 2.465 ( 1.356 -2.192 -1.242) 2.861 2.563 ( -0.024 1.840 -0.096) 1.843 2.586 ( 2.725 3.763 0.489) 4.672 2.641 ( 0.126 -0.174 0.998) 1.021 2.685 ( -1.728 -0.417 0.841) 1.967 2.767 ( 0.009 -2.681 -1.631) 3.139 2.912 ( 1.025 2.393 1.097) 2.824 2.975 ( -0.271 0.400 -0.014) 0.483 3.011 ( -1.951 -4.347 0.148) 4.767 3.348 ( 1.227 1.570 -1.718) 2.631 3.434 ( -2.476 -3.998 -1.359) 4.895 3.624 ( 1.716 3.006 1.476) 3.763 3.706 ( -1.431 -2.438 2.138) 3.545 3.954 ( 1.156 3.162 -2.957) 4.481 4.018 ( -0.129 -1.166 -3.244) 3.449 5.119 ( 0.621 1.621 -0.135) 1.741 5.185 ( 0.749 1.523 0.839) 1.894 5.219 ( -0.687 -0.946 -0.369) 1.226 5.220 ( 0.339 -0.549 -0.534) 0.838 5.293 ( 0.186 0.179 0.755) 0.797 5.323 ( -1.267 -2.021 0.109) 2.388 5.507 ( 1.854 2.540 3.315) 4.569 5.537 ( 0.096 0.065 0.098) 0.152 5.574 ( -1.350 -1.154 6.466) 6.705 5.765 ( -0.029 -0.377 -8.099) 8.108 6.923 ( 0.868 1.600 -0.755) 1.971 6.964 ( -0.933 -1.706 -0.596) 2.033 ======================= Grid point 131 (39/43) ======================= q-point: (-0.14 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -9.059 2.981 5.704) 11.112 0.683 ( 2.638 7.866 -3.613) 9.049 0.726 ( -2.451 2.758 2.041) 4.217 0.826 ( -1.122 6.225 0.883) 6.386 0.909 ( -4.026 2.837 0.215) 4.930 1.001 ( 1.125 -2.618 -0.420) 2.880 1.093 ( 1.574 -1.891 -0.937) 2.633 1.125 ( 3.764 -0.613 2.764) 4.710 1.137 ( -0.940 1.124 7.967) 8.101 1.254 ( 0.390 -3.107 2.190) 3.821 1.327 ( 3.268 -3.088 1.261) 4.669 1.389 ( -0.813 -4.863 0.433) 4.950 1.407 ( 0.531 -1.132 -2.008) 2.365 1.457 ( 5.020 -3.595 1.752) 6.419 1.536 ( -0.641 -0.327 -0.127) 0.731 1.551 ( -0.049 -2.603 1.079) 2.818 1.581 ( 0.585 -1.271 2.976) 3.288 1.622 ( -2.940 -4.934 3.836) 6.907 1.665 ( -0.721 3.693 -2.226) 4.372 1.692 ( -0.539 1.021 -0.973) 1.510 1.750 ( 3.269 0.627 -2.535) 4.184 1.802 ( 0.006 3.768 -4.739) 6.054 1.846 ( -2.071 -1.314 0.062) 2.453 1.906 ( 0.350 -3.971 1.023) 4.115 1.953 ( 1.599 -0.409 0.284) 1.675 2.030 ( 4.971 1.130 -1.098) 5.214 2.069 ( -2.754 0.268 -2.145) 3.502 2.110 ( 0.548 -2.644 1.011) 2.884 2.163 ( 0.784 2.780 1.392) 3.206 2.329 ( -4.167 4.550 0.333) 6.179 2.382 ( -3.476 1.226 -0.696) 3.751 2.418 ( 0.685 -0.619 -0.015) 0.923 2.423 ( -0.577 0.292 -1.248) 1.406 2.442 ( 0.119 2.478 -0.008) 2.481 2.496 ( -2.281 -0.449 -0.514) 2.381 2.520 ( 1.153 2.227 -0.865) 2.653 2.593 ( -1.315 3.568 -0.009) 3.802 2.642 ( -3.112 3.784 0.364) 4.913 2.807 ( 2.575 -4.743 1.693) 5.657 2.922 ( 0.469 0.527 2.157) 2.269 2.978 ( 0.364 -2.013 -3.600) 4.140 3.239 ( 4.375 -7.965 2.052) 9.316 3.418 ( 3.217 -4.008 -0.571) 5.171 3.554 ( 0.500 -1.483 -0.294) 1.592 3.574 ( 0.064 0.286 0.155) 0.332 3.696 ( -1.165 2.968 2.323) 3.944 3.892 ( -0.843 -0.654 -2.695) 2.898 3.946 ( -1.782 4.819 -3.719) 6.343 5.074 ( -0.288 0.068 -0.015) 0.297 5.164 ( 0.183 2.092 -0.063) 2.101 5.181 ( -0.391 0.161 -0.262) 0.498 5.204 ( -1.064 0.578 0.104) 1.216 5.308 ( 0.527 -0.866 1.865) 2.123 5.433 ( -0.013 -3.003 1.430) 3.326 5.443 ( -3.416 0.800 -0.585) 3.557 5.498 ( 1.974 2.922 -0.511) 3.563 5.527 ( -0.827 4.233 2.383) 4.928 5.806 ( 0.380 -2.160 -3.508) 4.137 6.874 ( -0.326 0.727 -0.602) 0.999 7.025 ( 0.693 -1.327 -0.368) 1.542 ======================= Grid point 139 (40/43) ======================= q-point: (-0.29 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.671 ( -1.724 -0.283 0.268) 1.767 0.734 ( -3.927 2.203 -0.462) 4.526 0.789 ( -2.829 5.023 -1.229) 5.894 0.878 ( -1.487 2.513 5.498) 6.226 0.969 ( 0.282 -2.694 -0.311) 2.726 0.975 ( 2.278 -2.669 0.418) 3.534 1.024 ( 2.331 0.825 0.040) 2.473 1.082 ( 0.713 0.377 2.266) 2.406 1.159 ( 0.565 1.521 -0.600) 1.730 1.223 ( -0.291 -1.749 3.550) 3.968 1.299 ( -1.894 1.033 4.167) 4.692 1.320 ( 2.804 -5.561 0.957) 6.301 1.356 ( 2.728 3.027 -2.252) 4.656 1.412 ( -1.080 -1.673 0.988) 2.223 1.481 ( 3.643 -1.753 3.658) 5.453 1.556 ( -0.783 -1.207 1.076) 1.797 1.588 ( -0.628 0.689 3.346) 3.473 1.622 ( -2.900 -5.173 3.892) 7.093 1.671 ( 1.042 -1.694 -5.660) 5.999 1.699 ( 3.030 -0.274 1.296) 3.307 1.729 ( 1.638 1.796 -2.638) 3.587 1.764 ( 0.985 0.507 -1.529) 1.888 1.853 ( 0.175 -2.491 -1.229) 2.783 1.903 ( -3.876 -1.918 0.097) 4.326 1.956 ( 2.258 -0.655 -0.586) 2.423 2.005 ( -1.269 -0.601 0.150) 1.412 2.049 ( 0.382 5.907 1.019) 6.007 2.141 ( -1.320 4.333 -2.782) 5.315 2.233 ( -2.294 1.723 0.602) 2.932 2.341 ( 2.662 -1.023 0.898) 2.990 2.390 ( 3.268 1.204 -0.545) 3.525 2.427 ( 0.246 0.941 -0.070) 0.975 2.445 ( -4.194 -0.483 0.299) 4.232 2.491 ( -3.412 -1.838 -2.384) 4.550 2.522 ( 0.468 1.154 -0.449) 1.324 2.551 ( -2.359 2.228 -0.505) 3.284 2.642 ( 1.314 1.784 -0.230) 2.227 2.707 ( -1.212 1.735 -0.703) 2.231 2.736 ( -1.191 -2.776 2.167) 3.717 2.911 ( 1.063 0.176 0.925) 1.420 2.963 ( -0.096 -0.394 -0.480) 0.628 3.098 ( 4.209 -5.470 1.286) 7.021 3.333 ( 2.778 -1.408 -0.916) 3.247 3.523 ( -0.658 -4.159 -0.470) 4.237 3.586 ( 0.371 2.056 -0.395) 2.127 3.730 ( -1.255 0.127 3.133) 3.377 3.892 ( 2.273 2.947 -2.764) 4.636 4.017 ( -3.050 0.807 -3.622) 4.803 5.079 ( 0.960 1.777 0.259) 2.036 5.165 ( 0.505 0.775 -0.015) 0.925 5.202 ( -1.355 0.141 0.997) 1.688 5.230 ( -1.855 -0.377 -0.750) 2.036 5.295 ( 0.192 -0.690 1.632) 1.782 5.383 ( 1.327 -3.381 0.739) 3.706 5.486 ( 0.714 1.758 2.356) 3.026 5.524 ( -1.944 2.266 -3.396) 4.522 5.573 ( -1.013 2.025 6.185) 6.586 5.778 ( 0.688 -1.878 -6.618) 6.914 6.893 ( -0.811 1.176 -0.596) 1.548 6.996 ( 1.039 -1.531 -0.451) 1.905 ======================= Grid point 140 (41/43) ======================= q-point: (-0.14 0.43 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( -2.612 6.026 2.993) 7.217 0.706 ( -1.837 -0.680 -1.566) 2.508 0.837 ( 2.294 4.001 -1.738) 4.928 0.895 ( 2.101 -0.988 1.455) 2.740 0.967 ( -1.419 2.326 2.082) 3.429 0.986 ( 1.226 1.536 -0.150) 1.971 1.049 ( 0.661 -1.302 -0.374) 1.508 1.121 ( -0.115 1.092 2.796) 3.003 1.162 ( -0.365 0.097 0.718) 0.812 1.176 ( -1.667 -5.053 2.880) 6.050 1.253 ( -0.258 -4.773 3.521) 5.936 1.335 ( 0.835 0.770 -1.154) 1.620 1.369 ( -2.140 -0.163 2.048) 2.967 1.392 ( 3.095 -2.651 0.088) 4.076 1.488 ( 0.402 -1.775 2.546) 3.130 1.531 ( -1.115 -2.047 0.071) 2.332 1.568 ( 0.335 1.595 4.739) 5.011 1.607 ( 0.895 1.287 1.208) 1.979 1.672 ( 1.436 -1.441 0.424) 2.078 1.734 ( -1.019 -3.650 -1.159) 3.963 1.772 ( 1.016 0.541 -1.272) 1.715 1.793 ( 1.007 1.164 -2.009) 2.530 1.814 ( 1.212 -3.590 -0.368) 3.807 1.853 ( 0.977 1.132 -2.582) 2.984 1.987 ( -1.628 2.828 -0.811) 3.362 2.026 ( 4.632 -1.547 -0.402) 4.900 2.071 ( -1.314 0.177 2.451) 2.787 2.106 ( -5.446 2.855 -1.059) 6.239 2.255 ( -0.021 3.777 -1.508) 4.067 2.335 ( -4.914 -2.077 2.847) 6.047 2.397 ( 2.183 1.827 -0.855) 2.972 2.406 ( 2.039 -1.974 -2.327) 3.670 2.449 ( -0.629 2.883 -1.687) 3.399 2.476 ( -3.380 0.192 0.539) 3.428 2.523 ( 3.509 1.786 0.718) 4.002 2.555 ( -0.168 1.654 -2.011) 2.610 2.649 ( -3.076 2.259 0.016) 3.817 2.668 ( -0.948 -3.050 -0.132) 3.197 2.761 ( 2.294 2.195 3.180) 4.493 2.916 ( 0.017 -1.156 -0.498) 1.259 2.964 ( 0.153 0.625 -0.303) 0.712 3.092 ( 2.257 -6.777 1.718) 7.346 3.347 ( 0.393 -2.968 -1.010) 3.160 3.525 ( 4.453 -1.449 -0.763) 4.745 3.581 ( -2.286 0.571 0.005) 2.356 3.739 ( 1.168 1.226 2.489) 3.011 3.875 ( -4.340 -0.530 -2.673) 5.124 4.028 ( 1.033 2.977 -3.753) 4.900 5.073 ( -1.998 -0.007 -0.002) 1.998 5.173 ( -1.037 -0.424 -0.669) 1.305 5.212 ( 1.673 2.213 1.144) 3.001 5.224 ( 0.639 1.116 -0.078) 1.288 5.293 ( 0.412 -0.569 1.864) 1.992 5.372 ( 1.188 -2.811 1.476) 3.390 5.463 ( -3.353 1.101 1.140) 3.709 5.539 ( 0.102 1.500 0.396) 1.555 5.599 ( 0.896 2.420 2.527) 3.612 5.764 ( 0.130 -1.795 -6.277) 6.530 6.895 ( -0.472 1.352 -0.756) 1.619 6.994 ( 0.690 -1.726 -0.312) 1.885 ======================= Grid point 145 (42/43) ======================= q-point: (-0.43 0.57 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.673 ( -0.567 -0.710 -2.334) 2.504 0.767 ( 2.660 0.141 1.047) 2.862 0.853 ( 0.718 -4.745 -0.389) 4.815 0.905 ( 0.019 -3.211 -1.718) 3.641 0.921 ( -4.876 2.338 1.626) 5.647 0.972 ( -1.691 3.347 2.465) 4.488 1.029 ( -1.617 3.931 -0.681) 4.305 1.098 ( 0.031 0.313 4.733) 4.743 1.144 ( 3.134 -0.785 -0.538) 3.276 1.202 ( 0.439 -0.164 4.954) 4.976 1.246 ( 2.223 -0.697 4.325) 4.913 1.332 ( 1.299 2.606 -0.194) 2.919 1.359 ( -0.757 -2.313 0.710) 2.535 1.432 ( 0.646 1.161 -1.420) 1.945 1.448 ( -0.871 -1.828 0.138) 2.030 1.507 ( 0.768 -0.620 3.281) 3.427 1.579 ( -1.054 -0.422 2.745) 2.971 1.626 ( 0.264 -0.071 -1.925) 1.944 1.644 ( -0.458 -0.516 5.081) 5.128 1.677 ( -1.013 -0.632 -1.507) 1.922 1.754 ( -2.522 -1.892 -2.319) 3.914 1.762 ( 0.461 2.514 -2.067) 3.286 1.829 ( 1.265 0.365 -1.129) 1.734 1.895 ( -0.714 -5.978 -0.713) 6.062 1.980 ( -4.444 -2.160 1.285) 5.106 1.993 ( -0.459 0.591 -0.206) 0.776 2.134 ( 3.036 6.865 0.047) 7.506 2.140 ( 4.953 2.441 0.745) 5.572 2.269 ( 0.801 0.818 -1.619) 1.983 2.314 ( -1.700 2.806 -1.544) 3.626 2.348 ( 0.920 0.504 -0.181) 1.064 2.462 ( -0.978 0.453 -0.110) 1.084 2.475 ( -0.021 -3.099 -1.050) 3.273 2.492 ( -0.526 -4.605 -0.956) 4.732 2.517 ( -1.236 -0.113 -0.324) 1.283 2.590 ( 2.277 1.049 1.139) 2.754 2.601 ( -0.124 2.658 -0.120) 2.664 2.707 ( 2.874 0.527 -0.707) 3.006 2.778 ( -3.854 -3.061 2.082) 5.344 2.902 ( 0.953 1.636 -0.463) 1.949 2.981 ( -1.473 0.263 0.906) 1.749 3.008 ( 0.550 -1.996 0.977) 2.289 3.311 ( 0.101 1.386 -1.125) 1.788 3.507 ( -3.228 -5.464 -0.716) 6.387 3.591 ( 1.856 2.720 -0.054) 3.293 3.745 ( -1.291 -1.483 2.499) 3.180 3.878 ( 3.394 4.508 -2.754) 6.279 4.053 ( -1.245 -1.326 -3.553) 3.991 5.076 ( 1.591 2.281 0.194) 2.788 5.167 ( 0.377 1.081 -0.213) 1.164 5.223 ( -0.922 -0.263 1.350) 1.656 5.246 ( -0.989 -2.342 -0.105) 2.544 5.289 ( -0.021 -0.118 1.188) 1.194 5.343 ( -0.572 -2.022 1.041) 2.345 5.481 ( 2.026 2.185 2.240) 3.728 5.554 ( 0.490 1.076 -1.030) 1.568 5.608 ( -1.659 -0.099 4.848) 5.125 5.753 ( 0.176 -1.071 -7.689) 7.765 6.913 ( 0.270 0.723 -0.700) 1.042 6.972 ( -0.368 -0.868 -0.379) 1.017 ======================= Grid point 147 (43/43) ======================= q-point: (-0.29 0.57 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( -0.132 0.043 -1.523) 1.529 0.773 ( -1.541 2.099 -0.680) 2.691 0.808 ( 0.303 -2.940 -0.073) 2.956 0.868 ( 1.231 -1.251 -1.717) 2.455 0.951 ( -1.075 0.211 3.140) 3.326 0.984 ( 2.994 4.067 -0.167) 5.053 1.038 ( -0.801 -0.446 -0.224) 0.943 1.091 ( 1.419 -5.638 0.426) 5.830 1.182 ( -0.031 4.418 3.795) 5.824 1.203 ( -1.393 0.848 5.733) 5.961 1.274 ( -1.952 1.603 3.949) 4.688 1.313 ( -0.511 0.252 1.150) 1.283 1.356 ( -0.113 -2.284 0.286) 2.305 1.418 ( -1.033 0.706 1.474) 1.934 1.469 ( 0.938 -0.142 0.259) 0.983 1.519 ( 2.353 -3.202 2.853) 4.892 1.537 ( 0.105 -1.135 1.800) 2.131 1.619 ( -0.441 0.728 -2.701) 2.832 1.649 ( -0.661 0.424 -0.579) 0.975 1.686 ( 1.871 -0.106 0.028) 1.875 1.739 ( 1.761 -1.048 -2.044) 2.895 1.762 ( -0.085 -2.512 -0.591) 2.583 1.823 ( -0.019 1.696 -0.340) 1.730 1.857 ( -1.337 -2.131 0.799) 2.640 1.934 ( 2.668 -1.367 0.836) 3.112 1.997 ( 0.065 0.081 -0.953) 0.959 2.182 ( -4.595 6.353 -0.503) 7.857 2.216 ( -2.141 2.993 -0.489) 3.713 2.288 ( -1.112 1.035 -2.134) 2.620 2.347 ( 5.387 3.167 -0.655) 6.283 2.374 ( -2.402 -4.961 -1.266) 5.656 2.407 ( -3.523 -1.756 0.935) 4.046 2.416 ( 3.741 0.508 0.588) 3.821 2.462 ( 1.432 -2.134 -1.642) 3.050 2.550 ( -0.854 1.519 0.948) 1.984 2.601 ( -2.557 2.594 -0.711) 3.711 2.645 ( 0.460 -1.220 0.644) 1.454 2.682 ( 0.771 -0.970 1.013) 1.600 2.743 ( 0.450 0.160 0.453) 0.658 2.926 ( -0.984 1.458 -0.183) 1.769 2.966 ( 0.262 0.592 0.707) 0.959 3.003 ( 1.791 -3.970 1.150) 4.504 3.340 ( -0.508 1.763 -0.993) 2.086 3.429 ( 2.353 -4.466 -0.891) 5.126 3.637 ( -1.799 2.759 0.265) 3.304 3.711 ( 1.347 -1.919 1.739) 2.919 3.951 ( -2.178 2.717 -2.694) 4.403 4.018 ( 1.007 -0.843 -3.269) 3.522 5.114 ( -1.145 1.429 0.272) 1.851 5.189 ( 0.752 1.464 0.267) 1.667 5.197 ( -0.711 -0.500 1.151) 1.443 5.218 ( 0.394 -0.990 0.500) 1.178 5.290 ( -0.190 0.386 0.759) 0.872 5.323 ( 1.142 -2.337 0.400) 2.632 5.523 ( -1.465 1.618 0.461) 2.231 5.551 ( -0.211 0.630 -0.249) 0.710 5.598 ( 0.520 0.299 6.551) 6.578 5.745 ( 0.348 -1.068 -8.301) 8.376 6.921 ( -0.849 1.587 -0.602) 1.898 6.962 ( 0.941 -1.738 -0.451) 2.027 =================== 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 3/14700 10.0 17.930 17.930 16.745 0.000 -0.000 -0.000 3/14700 20.0 4.139 4.139 4.063 0.000 -0.000 -0.000 3/14700 30.0 2.075 2.075 2.050 0.000 -0.000 -0.000 3/14700 40.0 1.369 1.369 1.353 0.000 -0.000 -0.000 3/14700 50.0 1.027 1.027 1.018 0.000 -0.000 -0.000 3/14700 60.0 0.827 0.827 0.825 0.000 -0.000 -0.000 3/14700 70.0 0.695 0.695 0.699 0.000 -0.000 -0.000 3/14700 80.0 0.601 0.601 0.610 0.000 -0.000 -0.000 3/14700 90.0 0.530 0.530 0.542 0.000 -0.000 -0.000 3/14700 100.0 0.475 0.475 0.489 0.000 -0.000 -0.000 3/14700 110.0 0.431 0.431 0.446 0.000 -0.000 -0.000 3/14700 120.0 0.394 0.394 0.410 0.000 -0.000 -0.000 3/14700 130.0 0.363 0.363 0.380 0.000 -0.000 -0.000 3/14700 140.0 0.337 0.337 0.354 0.000 -0.000 -0.000 3/14700 150.0 0.314 0.314 0.331 0.000 -0.000 -0.000 3/14700 160.0 0.295 0.295 0.311 0.000 -0.000 -0.000 3/14700 170.0 0.277 0.277 0.293 0.000 -0.000 -0.000 3/14700 180.0 0.262 0.262 0.277 0.000 -0.000 -0.000 3/14700 190.0 0.248 0.248 0.263 0.000 -0.000 -0.000 3/14700 200.0 0.235 0.235 0.250 0.000 -0.000 -0.000 3/14700 210.0 0.224 0.224 0.239 0.000 -0.000 -0.000 3/14700 220.0 0.214 0.214 0.228 0.000 -0.000 -0.000 3/14700 230.0 0.205 0.205 0.219 0.000 -0.000 -0.000 3/14700 240.0 0.196 0.196 0.210 0.000 -0.000 -0.000 3/14700 250.0 0.188 0.188 0.201 0.000 -0.000 -0.000 3/14700 260.0 0.181 0.181 0.194 0.000 -0.000 -0.000 3/14700 270.0 0.174 0.174 0.187 0.000 -0.000 -0.000 3/14700 280.0 0.168 0.168 0.180 0.000 -0.000 -0.000 3/14700 290.0 0.162 0.162 0.174 0.000 -0.000 -0.000 3/14700 300.0 0.157 0.157 0.168 0.000 -0.000 -0.000 3/14700 310.0 0.152 0.152 0.163 0.000 -0.000 -0.000 3/14700 320.0 0.147 0.147 0.158 0.000 -0.000 -0.000 3/14700 330.0 0.143 0.143 0.153 0.000 -0.000 -0.000 3/14700 340.0 0.139 0.139 0.149 0.000 -0.000 -0.000 3/14700 350.0 0.135 0.135 0.145 0.000 -0.000 -0.000 3/14700 360.0 0.131 0.131 0.141 0.000 -0.000 -0.000 3/14700 370.0 0.127 0.127 0.137 0.000 -0.000 -0.000 3/14700 380.0 0.124 0.124 0.133 0.000 -0.000 -0.000 3/14700 390.0 0.121 0.121 0.130 0.000 -0.000 -0.000 3/14700 400.0 0.118 0.118 0.127 0.000 -0.000 -0.000 3/14700 410.0 0.115 0.115 0.124 0.000 -0.000 -0.000 3/14700 420.0 0.112 0.112 0.121 0.000 -0.000 -0.000 3/14700 430.0 0.110 0.110 0.118 0.000 -0.000 -0.000 3/14700 440.0 0.107 0.107 0.115 0.000 -0.000 -0.000 3/14700 450.0 0.105 0.105 0.113 0.000 -0.000 -0.000 3/14700 460.0 0.102 0.102 0.110 0.000 -0.000 -0.000 3/14700 470.0 0.100 0.100 0.108 0.000 -0.000 -0.000 3/14700 480.0 0.098 0.098 0.106 0.000 -0.000 -0.000 3/14700 490.0 0.096 0.096 0.104 0.000 -0.000 -0.000 3/14700 500.0 0.094 0.094 0.102 0.000 -0.000 -0.000 3/14700 510.0 0.092 0.092 0.100 0.000 -0.000 -0.000 3/14700 520.0 0.091 0.091 0.098 0.000 -0.000 -0.000 3/14700 530.0 0.089 0.089 0.096 0.000 -0.000 -0.000 3/14700 540.0 0.087 0.087 0.094 0.000 -0.000 -0.000 3/14700 550.0 0.086 0.086 0.093 0.000 -0.000 -0.000 3/14700 560.0 0.084 0.084 0.091 0.000 -0.000 -0.000 3/14700 570.0 0.083 0.083 0.089 0.000 -0.000 -0.000 3/14700 580.0 0.081 0.081 0.088 0.000 -0.000 -0.000 3/14700 590.0 0.080 0.080 0.086 0.000 -0.000 -0.000 3/14700 600.0 0.079 0.079 0.085 0.000 -0.000 -0.000 3/14700 610.0 0.077 0.077 0.083 0.000 -0.000 -0.000 3/14700 620.0 0.076 0.076 0.082 0.000 -0.000 -0.000 3/14700 630.0 0.075 0.075 0.081 0.000 -0.000 -0.000 3/14700 640.0 0.074 0.074 0.080 0.000 -0.000 -0.000 3/14700 650.0 0.073 0.073 0.078 0.000 -0.000 -0.000 3/14700 660.0 0.071 0.071 0.077 0.000 -0.000 -0.000 3/14700 670.0 0.070 0.070 0.076 0.000 -0.000 -0.000 3/14700 680.0 0.069 0.069 0.075 0.000 -0.000 -0.000 3/14700 690.0 0.068 0.068 0.074 0.000 -0.000 -0.000 3/14700 700.0 0.067 0.067 0.073 0.000 -0.000 -0.000 3/14700 710.0 0.066 0.066 0.072 0.000 -0.000 -0.000 3/14700 720.0 0.065 0.065 0.071 0.000 -0.000 -0.000 3/14700 730.0 0.065 0.065 0.070 0.000 -0.000 -0.000 3/14700 740.0 0.064 0.064 0.069 0.000 -0.000 -0.000 3/14700 750.0 0.063 0.063 0.068 0.000 -0.000 -0.000 3/14700 760.0 0.062 0.062 0.067 0.000 -0.000 -0.000 3/14700 770.0 0.061 0.061 0.066 0.000 -0.000 -0.000 3/14700 780.0 0.060 0.060 0.065 0.000 -0.000 -0.000 3/14700 790.0 0.060 0.060 0.065 0.000 -0.000 -0.000 3/14700 800.0 0.059 0.059 0.064 0.000 -0.000 -0.000 3/14700 810.0 0.058 0.058 0.063 0.000 -0.000 -0.000 3/14700 820.0 0.058 0.058 0.062 0.000 -0.000 -0.000 3/14700 830.0 0.057 0.057 0.061 0.000 -0.000 -0.000 3/14700 840.0 0.056 0.056 0.061 0.000 -0.000 -0.000 3/14700 850.0 0.055 0.055 0.060 0.000 -0.000 -0.000 3/14700 860.0 0.055 0.055 0.059 0.000 -0.000 -0.000 3/14700 870.0 0.054 0.054 0.059 0.000 -0.000 -0.000 3/14700 880.0 0.054 0.054 0.058 0.000 -0.000 -0.000 3/14700 890.0 0.053 0.053 0.057 0.000 -0.000 -0.000 3/14700 900.0 0.052 0.052 0.057 0.000 -0.000 -0.000 3/14700 910.0 0.052 0.052 0.056 0.000 -0.000 -0.000 3/14700 920.0 0.051 0.051 0.055 0.000 -0.000 -0.000 3/14700 930.0 0.051 0.051 0.055 0.000 -0.000 -0.000 3/14700 940.0 0.050 0.050 0.054 0.000 -0.000 -0.000 3/14700 950.0 0.050 0.050 0.054 0.000 -0.000 -0.000 3/14700 960.0 0.049 0.049 0.053 0.000 -0.000 -0.000 3/14700 970.0 0.049 0.049 0.053 0.000 -0.000 -0.000 3/14700 980.0 0.048 0.048 0.052 0.000 -0.000 -0.000 3/14700 990.0 0.048 0.048 0.052 0.000 -0.000 -0.000 3/14700 1000.0 0.047 0.047 0.051 0.000 -0.000 -0.000 3/14700 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:18:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|