----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:32:03]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.321996985000000 4.321996985000000 4.387547025000000 b 4.321996985000000 -4.321996985000000 4.387547025000000 c 4.321996985000000 4.321996985000000 -4.387547025000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 *2 Se 0.72508235293712 0.97385996774898 0.61061120061081 78.960 *3 Se 0.23522784175258 0.49284832611916 0.10226337190056 78.960 4 Se 0.02614003225102 0.63675123286183 0.75122238518814 78.960 5 Se 0.39058495421860 0.13296446985202 0.89773662809944 78.960 6 Se 0.86703553014798 0.76477215824742 0.25762048436658 78.960 7 Se 0.50715167388084 0.60941504578140 0.74237951563342 78.960 8 Se 0.88552884767369 0.27491764706288 0.24877761481186 78.960 9 Se 0.36324876713817 0.11447115232631 0.38938879938919 78.960 *10 Sm 0.61985819705455 0.49676490012222 0.38019486748645 150.360 11 Sm 0.50323509987778 0.88342996736423 0.12309329693233 150.360 12 Sm 0.11657003263577 0.23966332956810 0.61980513251355 150.360 *13 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 14 Sm 0.76033667043190 0.38014180294545 0.87690670306767 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.643993970000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.643993970000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.775094050000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 *3 Se 0.42969440771134 0.18091679289947 0.54416556003764 78.960 > 2 *4 Se 0.17994192813357 0.92232144376699 0.31290639798559 78.960 > 3 5 Se 0.68091679289948 0.07030559228866 0.95583443996236 78.960 > 4 6 Se 0.32005807186643 0.57767855623301 0.81290639798559 78.960 > 5 7 Se 0.07767855623301 0.17994192813357 0.68709360201441 78.960 > 6 8 Se 0.42232144376699 0.32005807186643 0.18709360201441 78.960 > 7 9 Se 0.81908320710052 0.42969440771134 0.45583443996236 78.960 > 8 10 Se 0.07030559228866 0.31908320710053 0.04416556003764 78.960 > 9 11 Se 0.92969440771134 0.68091679289948 0.04416556003764 78.960 > 2 12 Se 0.67994192813357 0.42232144376699 0.81290639798559 78.960 > 3 13 Se 0.18091679289947 0.57030559228866 0.45583443996236 78.960 > 4 14 Se 0.82005807186643 0.07767855623301 0.31290639798559 78.960 > 5 15 Se 0.57767855623301 0.67994192813357 0.18709360201441 78.960 > 6 16 Se 0.92232144376699 0.82005807186643 0.68709360201441 78.960 > 7 17 Se 0.31908320710053 0.92969440771134 0.95583443996236 78.960 > 8 18 Se 0.57030559228866 0.81908320710052 0.54416556003764 78.960 > 9 *19 Sm 0.12855078527706 0.25164408220939 0.36821411484516 150.360 > 10 20 Sm 0.25164408220939 0.87144921472294 0.63178588515484 150.360 > 11 21 Sm 0.37144921472294 0.24835591779061 0.86821411484516 150.360 > 12 *22 Sm 0.00000000000000 0.50000000000000 0.75000000000000 150.360 > 13 23 Sm 0.24835591779061 0.62855078527706 0.13178588515484 150.360 > 14 24 Sm 0.62855078527706 0.75164408220939 0.86821411484516 150.360 > 10 25 Sm 0.75164408220939 0.37144921472294 0.13178588515484 150.360 > 11 26 Sm 0.87144921472294 0.74835591779061 0.36821411484516 150.360 > 12 27 Sm 0.50000000000000 0.00000000000000 0.25000000000000 150.360 > 13 28 Sm 0.74835591779061 0.12855078527706 0.63178588515484 150.360 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 17.287987940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.287987940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.775094050000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 *9 Se 0.21484720385567 0.09045839644974 0.54416556003764 78.960 > 2 10 Se 0.71484720385567 0.09045839644974 0.54416556003764 78.960 > 2 11 Se 0.21484720385567 0.59045839644974 0.54416556003764 78.960 > 2 12 Se 0.71484720385567 0.59045839644974 0.54416556003764 78.960 > 2 *13 Se 0.08997096406679 0.46116072188349 0.31290639798559 78.960 > 3 14 Se 0.58997096406679 0.46116072188349 0.31290639798559 78.960 > 3 15 Se 0.08997096406679 0.96116072188349 0.31290639798559 78.960 > 3 16 Se 0.58997096406679 0.96116072188349 0.31290639798559 78.960 > 3 17 Se 0.34045839644974 0.03515279614433 0.95583443996236 78.960 > 4 18 Se 0.84045839644974 0.03515279614433 0.95583443996236 78.960 > 4 19 Se 0.34045839644974 0.53515279614433 0.95583443996236 78.960 > 4 20 Se 0.84045839644974 0.53515279614433 0.95583443996236 78.960 > 4 21 Se 0.16002903593321 0.28883927811651 0.81290639798559 78.960 > 5 22 Se 0.66002903593321 0.28883927811651 0.81290639798559 78.960 > 5 23 Se 0.16002903593321 0.78883927811651 0.81290639798559 78.960 > 5 24 Se 0.66002903593321 0.78883927811651 0.81290639798559 78.960 > 5 25 Se 0.03883927811651 0.08997096406679 0.68709360201441 78.960 > 6 26 Se 0.53883927811651 0.08997096406679 0.68709360201441 78.960 > 6 27 Se 0.03883927811651 0.58997096406679 0.68709360201441 78.960 > 6 28 Se 0.53883927811651 0.58997096406679 0.68709360201441 78.960 > 6 29 Se 0.21116072188349 0.16002903593321 0.18709360201441 78.960 > 7 30 Se 0.71116072188349 0.16002903593321 0.18709360201441 78.960 > 7 31 Se 0.21116072188349 0.66002903593321 0.18709360201441 78.960 > 7 32 Se 0.71116072188349 0.66002903593321 0.18709360201441 78.960 > 7 33 Se 0.40954160355026 0.21484720385567 0.45583443996236 78.960 > 8 34 Se 0.90954160355026 0.21484720385567 0.45583443996236 78.960 > 8 35 Se 0.40954160355026 0.71484720385567 0.45583443996236 78.960 > 8 36 Se 0.90954160355026 0.71484720385567 0.45583443996236 78.960 > 8 37 Se 0.03515279614433 0.15954160355026 0.04416556003764 78.960 > 9 38 Se 0.53515279614433 0.15954160355026 0.04416556003764 78.960 > 9 39 Se 0.03515279614433 0.65954160355026 0.04416556003764 78.960 > 9 40 Se 0.53515279614433 0.65954160355026 0.04416556003764 78.960 > 9 41 Se 0.46484720385567 0.34045839644974 0.04416556003764 78.960 > 2 42 Se 0.96484720385567 0.34045839644974 0.04416556003764 78.960 > 2 43 Se 0.46484720385567 0.84045839644974 0.04416556003764 78.960 > 2 44 Se 0.96484720385567 0.84045839644974 0.04416556003764 78.960 > 2 45 Se 0.33997096406679 0.21116072188349 0.81290639798559 78.960 > 3 46 Se 0.83997096406679 0.21116072188349 0.81290639798559 78.960 > 3 47 Se 0.33997096406679 0.71116072188349 0.81290639798559 78.960 > 3 48 Se 0.83997096406679 0.71116072188349 0.81290639798559 78.960 > 3 49 Se 0.09045839644974 0.28515279614433 0.45583443996236 78.960 > 4 50 Se 0.59045839644974 0.28515279614433 0.45583443996236 78.960 > 4 51 Se 0.09045839644974 0.78515279614433 0.45583443996236 78.960 > 4 52 Se 0.59045839644974 0.78515279614433 0.45583443996236 78.960 > 4 53 Se 0.41002903593321 0.03883927811651 0.31290639798559 78.960 > 5 54 Se 0.91002903593321 0.03883927811651 0.31290639798559 78.960 > 5 55 Se 0.41002903593321 0.53883927811651 0.31290639798559 78.960 > 5 56 Se 0.91002903593321 0.53883927811651 0.31290639798559 78.960 > 5 57 Se 0.28883927811651 0.33997096406679 0.18709360201441 78.960 > 6 58 Se 0.78883927811651 0.33997096406679 0.18709360201441 78.960 > 6 59 Se 0.28883927811651 0.83997096406679 0.18709360201441 78.960 > 6 60 Se 0.78883927811651 0.83997096406679 0.18709360201441 78.960 > 6 61 Se 0.46116072188349 0.41002903593321 0.68709360201441 78.960 > 7 62 Se 0.96116072188349 0.41002903593321 0.68709360201441 78.960 > 7 63 Se 0.46116072188349 0.91002903593321 0.68709360201441 78.960 > 7 64 Se 0.96116072188349 0.91002903593321 0.68709360201441 78.960 > 7 65 Se 0.15954160355026 0.46484720385567 0.95583443996236 78.960 > 8 66 Se 0.65954160355026 0.46484720385567 0.95583443996236 78.960 > 8 67 Se 0.15954160355026 0.96484720385567 0.95583443996236 78.960 > 8 68 Se 0.65954160355026 0.96484720385567 0.95583443996236 78.960 > 8 69 Se 0.28515279614433 0.40954160355026 0.54416556003764 78.960 > 9 70 Se 0.78515279614433 0.40954160355026 0.54416556003764 78.960 > 9 71 Se 0.28515279614433 0.90954160355026 0.54416556003764 78.960 > 9 72 Se 0.78515279614433 0.90954160355026 0.54416556003764 78.960 > 9 *73 Sm 0.06427539263853 0.12582204110469 0.36821411484516 150.360 > 10 74 Sm 0.56427539263853 0.12582204110469 0.36821411484516 150.360 > 10 75 Sm 0.06427539263853 0.62582204110469 0.36821411484516 150.360 > 10 76 Sm 0.56427539263853 0.62582204110469 0.36821411484516 150.360 > 10 77 Sm 0.12582204110469 0.43572460736147 0.63178588515484 150.360 > 11 78 Sm 0.62582204110469 0.43572460736147 0.63178588515484 150.360 > 11 79 Sm 0.12582204110469 0.93572460736147 0.63178588515484 150.360 > 11 80 Sm 0.62582204110469 0.93572460736147 0.63178588515484 150.360 > 11 81 Sm 0.18572460736147 0.12417795889531 0.86821411484516 150.360 > 12 82 Sm 0.68572460736147 0.12417795889531 0.86821411484516 150.360 > 12 83 Sm 0.18572460736147 0.62417795889531 0.86821411484516 150.360 > 12 84 Sm 0.68572460736147 0.62417795889531 0.86821411484516 150.360 > 12 *85 Sm 0.00000000000000 0.25000000000000 0.75000000000000 150.360 > 13 86 Sm 0.50000000000000 0.25000000000000 0.75000000000000 150.360 > 13 87 Sm 0.00000000000000 0.75000000000000 0.75000000000000 150.360 > 13 88 Sm 0.50000000000000 0.75000000000000 0.75000000000000 150.360 > 13 89 Sm 0.12417795889531 0.31427539263853 0.13178588515484 150.360 > 14 90 Sm 0.62417795889531 0.31427539263853 0.13178588515484 150.360 > 14 91 Sm 0.12417795889531 0.81427539263853 0.13178588515484 150.360 > 14 92 Sm 0.62417795889531 0.81427539263853 0.13178588515484 150.360 > 14 93 Sm 0.31427539263853 0.37582204110469 0.86821411484516 150.360 > 10 94 Sm 0.81427539263853 0.37582204110469 0.86821411484516 150.360 > 10 95 Sm 0.31427539263853 0.87582204110469 0.86821411484516 150.360 > 10 96 Sm 0.81427539263853 0.87582204110469 0.86821411484516 150.360 > 10 97 Sm 0.37582204110469 0.18572460736147 0.13178588515484 150.360 > 11 98 Sm 0.87582204110469 0.18572460736147 0.13178588515484 150.360 > 11 99 Sm 0.37582204110469 0.68572460736147 0.13178588515484 150.360 > 11 100 Sm 0.87582204110469 0.68572460736147 0.13178588515484 150.360 > 11 101 Sm 0.43572460736147 0.37417795889531 0.36821411484516 150.360 > 12 102 Sm 0.93572460736147 0.37417795889531 0.36821411484516 150.360 > 12 103 Sm 0.43572460736147 0.87417795889531 0.36821411484516 150.360 > 12 104 Sm 0.93572460736147 0.87417795889531 0.36821411484516 150.360 > 12 105 Sm 0.25000000000000 0.00000000000000 0.25000000000000 150.360 > 13 106 Sm 0.75000000000000 0.00000000000000 0.25000000000000 150.360 > 13 107 Sm 0.25000000000000 0.50000000000000 0.25000000000000 150.360 > 13 108 Sm 0.75000000000000 0.50000000000000 0.25000000000000 150.360 > 13 109 Sm 0.37417795889531 0.06427539263853 0.63178588515484 150.360 > 14 110 Sm 0.87417795889531 0.06427539263853 0.63178588515484 150.360 > 14 111 Sm 0.37417795889531 0.56427539263853 0.63178588515484 150.360 > 14 112 Sm 0.87417795889531 0.56427539263853 0.63178588515484 150.360 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4873596 0.0000126 0.0000000 -0.0000126 11.4873596 0.0000000 0.0000000 0.0000000 11.1340517 -------------------------- Born effective charges -------------------------- 1 Ag 1.6808373 -0.1551899 -0.0000000 0.1551899 1.6808373 0.0000000 0.0000000 -0.0000000 1.3904364 2 Se -3.0570584 -0.0146808 -0.2712066 -0.1484472 -2.1203206 -0.3253210 -0.2878897 -0.2703783 -2.9600955 3 Se -2.8642505 -0.3057489 0.1100674 -0.3373879 -2.9530095 -0.2369112 0.0933099 -0.5042934 -2.4446065 4 Se -2.1203206 0.1484472 0.3253210 0.0146808 -3.0570584 -0.2712066 0.2703783 -0.2878897 -2.9600955 5 Se -2.8642505 -0.3057489 -0.1100674 -0.3373879 -2.9530095 0.2369112 -0.0933099 0.5042934 -2.4446065 6 Se -2.9530095 0.3373879 -0.2369112 0.3057489 -2.8642505 -0.1100674 -0.5042934 -0.0933099 -2.4446065 7 Se -2.9530095 0.3373879 0.2369112 0.3057489 -2.8642505 0.1100674 0.5042934 0.0933099 -2.4446065 8 Se -2.1203206 0.1484472 -0.3253210 0.0146808 -3.0570584 0.2712066 -0.2703783 0.2878897 -2.9600955 9 Se -3.0570584 -0.0146808 0.2712066 -0.1484472 -2.1203206 0.3253210 0.2878897 0.2703783 -2.9600955 10 Sm 4.1041476 -0.1075959 -0.0288796 -0.0612750 4.1272137 -0.0129981 0.0049899 -0.0191471 3.9996211 11 Sm 4.1272137 0.0612750 0.0129981 0.1075959 4.1041476 -0.0288796 0.0191471 0.0049899 3.9996211 12 Sm 4.1041476 -0.1075959 0.0288796 -0.0612750 4.1272137 0.0129981 -0.0049899 0.0191471 3.9996211 13 Sm 3.8457181 -0.0829792 -0.0000000 0.0829792 3.8457181 0.0000000 0.0000000 -0.0000000 4.2298870 14 Sm 4.1272137 0.0612750 -0.0129981 0.1075959 4.1041476 0.0288796 -0.0191471 -0.0049899 3.9996211 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 8 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (388, 381), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.493 Solver_block: 200 / 480 - Time: 0.466 Solver_block: 300 / 480 - Time: 0.461 Solver_block: 400 / 480 - Time: 0.463 Solver_block: 480 / 480 - Time: 0.429 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.349 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 8 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (388, 381), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:32:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:29]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.321996985000000 4.321996985000000 4.387547025000000 b 4.321996985000000 -4.321996985000000 4.387547025000000 c 4.321996985000000 4.321996985000000 -4.387547025000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Se 0.72508235293712 0.97385996774898 0.61061120061081 78.960 3 Se 0.23522784175258 0.49284832611916 0.10226337190056 78.960 4 Se 0.02614003225102 0.63675123286183 0.75122238518814 78.960 5 Se 0.39058495421860 0.13296446985202 0.89773662809944 78.960 6 Se 0.86703553014798 0.76477215824742 0.25762048436658 78.960 7 Se 0.50715167388084 0.60941504578140 0.74237951563342 78.960 8 Se 0.88552884767369 0.27491764706288 0.24877761481186 78.960 9 Se 0.36324876713817 0.11447115232631 0.38938879938919 78.960 10 Sm 0.61985819705455 0.49676490012222 0.38019486748645 150.360 11 Sm 0.50323509987778 0.88342996736423 0.12309329693233 150.360 12 Sm 0.11657003263577 0.23966332956810 0.61980513251355 150.360 13 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 14 Sm 0.76033667043190 0.38014180294545 0.87690670306767 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.287987940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.287987940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.775094050000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 9 Se 0.21484720385567 0.09045839644974 0.54416556003764 78.960 > 9 10 Se 0.71484720385567 0.09045839644974 0.54416556003764 78.960 > 9 11 Se 0.21484720385567 0.59045839644974 0.54416556003764 78.960 > 9 12 Se 0.71484720385567 0.59045839644974 0.54416556003764 78.960 > 9 13 Se 0.08997096406679 0.46116072188349 0.31290639798559 78.960 > 13 14 Se 0.58997096406679 0.46116072188349 0.31290639798559 78.960 > 13 15 Se 0.08997096406679 0.96116072188349 0.31290639798559 78.960 > 13 16 Se 0.58997096406679 0.96116072188349 0.31290639798559 78.960 > 13 17 Se 0.34045839644974 0.03515279614433 0.95583443996236 78.960 > 17 18 Se 0.84045839644974 0.03515279614433 0.95583443996236 78.960 > 17 19 Se 0.34045839644974 0.53515279614433 0.95583443996236 78.960 > 17 20 Se 0.84045839644974 0.53515279614433 0.95583443996236 78.960 > 17 21 Se 0.16002903593321 0.28883927811651 0.81290639798559 78.960 > 21 22 Se 0.66002903593321 0.28883927811651 0.81290639798559 78.960 > 21 23 Se 0.16002903593321 0.78883927811651 0.81290639798559 78.960 > 21 24 Se 0.66002903593321 0.78883927811651 0.81290639798559 78.960 > 21 25 Se 0.03883927811651 0.08997096406679 0.68709360201441 78.960 > 25 26 Se 0.53883927811651 0.08997096406679 0.68709360201441 78.960 > 25 27 Se 0.03883927811651 0.58997096406679 0.68709360201441 78.960 > 25 28 Se 0.53883927811651 0.58997096406679 0.68709360201441 78.960 > 25 29 Se 0.21116072188349 0.16002903593321 0.18709360201441 78.960 > 29 30 Se 0.71116072188349 0.16002903593321 0.18709360201441 78.960 > 29 31 Se 0.21116072188349 0.66002903593321 0.18709360201441 78.960 > 29 32 Se 0.71116072188349 0.66002903593321 0.18709360201441 78.960 > 29 33 Se 0.40954160355026 0.21484720385567 0.45583443996236 78.960 > 33 34 Se 0.90954160355026 0.21484720385567 0.45583443996236 78.960 > 33 35 Se 0.40954160355026 0.71484720385567 0.45583443996236 78.960 > 33 36 Se 0.90954160355026 0.71484720385567 0.45583443996236 78.960 > 33 37 Se 0.03515279614433 0.15954160355026 0.04416556003764 78.960 > 37 38 Se 0.53515279614433 0.15954160355026 0.04416556003764 78.960 > 37 39 Se 0.03515279614433 0.65954160355026 0.04416556003764 78.960 > 37 40 Se 0.53515279614433 0.65954160355026 0.04416556003764 78.960 > 37 41 Se 0.46484720385567 0.34045839644974 0.04416556003764 78.960 > 9 42 Se 0.96484720385567 0.34045839644974 0.04416556003764 78.960 > 9 43 Se 0.46484720385567 0.84045839644974 0.04416556003764 78.960 > 9 44 Se 0.96484720385567 0.84045839644974 0.04416556003764 78.960 > 9 45 Se 0.33997096406679 0.21116072188349 0.81290639798559 78.960 > 13 46 Se 0.83997096406679 0.21116072188349 0.81290639798559 78.960 > 13 47 Se 0.33997096406679 0.71116072188349 0.81290639798559 78.960 > 13 48 Se 0.83997096406679 0.71116072188349 0.81290639798559 78.960 > 13 49 Se 0.09045839644974 0.28515279614433 0.45583443996236 78.960 > 17 50 Se 0.59045839644974 0.28515279614433 0.45583443996236 78.960 > 17 51 Se 0.09045839644974 0.78515279614433 0.45583443996236 78.960 > 17 52 Se 0.59045839644974 0.78515279614433 0.45583443996236 78.960 > 17 53 Se 0.41002903593321 0.03883927811651 0.31290639798559 78.960 > 21 54 Se 0.91002903593321 0.03883927811651 0.31290639798559 78.960 > 21 55 Se 0.41002903593321 0.53883927811651 0.31290639798559 78.960 > 21 56 Se 0.91002903593321 0.53883927811651 0.31290639798559 78.960 > 21 57 Se 0.28883927811651 0.33997096406679 0.18709360201441 78.960 > 25 58 Se 0.78883927811651 0.33997096406679 0.18709360201441 78.960 > 25 59 Se 0.28883927811651 0.83997096406679 0.18709360201441 78.960 > 25 60 Se 0.78883927811651 0.83997096406679 0.18709360201441 78.960 > 25 61 Se 0.46116072188349 0.41002903593321 0.68709360201441 78.960 > 29 62 Se 0.96116072188349 0.41002903593321 0.68709360201441 78.960 > 29 63 Se 0.46116072188349 0.91002903593321 0.68709360201441 78.960 > 29 64 Se 0.96116072188349 0.91002903593321 0.68709360201441 78.960 > 29 65 Se 0.15954160355026 0.46484720385567 0.95583443996236 78.960 > 33 66 Se 0.65954160355026 0.46484720385567 0.95583443996236 78.960 > 33 67 Se 0.15954160355026 0.96484720385567 0.95583443996236 78.960 > 33 68 Se 0.65954160355026 0.96484720385567 0.95583443996236 78.960 > 33 69 Se 0.28515279614433 0.40954160355026 0.54416556003764 78.960 > 37 70 Se 0.78515279614433 0.40954160355026 0.54416556003764 78.960 > 37 71 Se 0.28515279614433 0.90954160355026 0.54416556003764 78.960 > 37 72 Se 0.78515279614433 0.90954160355026 0.54416556003764 78.960 > 37 73 Sm 0.06427539263853 0.12582204110469 0.36821411484516 150.360 > 73 74 Sm 0.56427539263853 0.12582204110469 0.36821411484516 150.360 > 73 75 Sm 0.06427539263853 0.62582204110469 0.36821411484516 150.360 > 73 76 Sm 0.56427539263853 0.62582204110469 0.36821411484516 150.360 > 73 77 Sm 0.12582204110469 0.43572460736147 0.63178588515484 150.360 > 77 78 Sm 0.62582204110469 0.43572460736147 0.63178588515484 150.360 > 77 79 Sm 0.12582204110469 0.93572460736147 0.63178588515484 150.360 > 77 80 Sm 0.62582204110469 0.93572460736147 0.63178588515484 150.360 > 77 81 Sm 0.18572460736147 0.12417795889531 0.86821411484516 150.360 > 81 82 Sm 0.68572460736147 0.12417795889531 0.86821411484516 150.360 > 81 83 Sm 0.18572460736147 0.62417795889531 0.86821411484516 150.360 > 81 84 Sm 0.68572460736147 0.62417795889531 0.86821411484516 150.360 > 81 85 Sm 0.00000000000000 0.25000000000000 0.75000000000000 150.360 > 85 86 Sm 0.50000000000000 0.25000000000000 0.75000000000000 150.360 > 85 87 Sm 0.00000000000000 0.75000000000000 0.75000000000000 150.360 > 85 88 Sm 0.50000000000000 0.75000000000000 0.75000000000000 150.360 > 85 89 Sm 0.12417795889531 0.31427539263853 0.13178588515484 150.360 > 89 90 Sm 0.62417795889531 0.31427539263853 0.13178588515484 150.360 > 89 91 Sm 0.12417795889531 0.81427539263853 0.13178588515484 150.360 > 89 92 Sm 0.62417795889531 0.81427539263853 0.13178588515484 150.360 > 89 93 Sm 0.31427539263853 0.37582204110469 0.86821411484516 150.360 > 73 94 Sm 0.81427539263853 0.37582204110469 0.86821411484516 150.360 > 73 95 Sm 0.31427539263853 0.87582204110469 0.86821411484516 150.360 > 73 96 Sm 0.81427539263853 0.87582204110469 0.86821411484516 150.360 > 73 97 Sm 0.37582204110469 0.18572460736147 0.13178588515484 150.360 > 77 98 Sm 0.87582204110469 0.18572460736147 0.13178588515484 150.360 > 77 99 Sm 0.37582204110469 0.68572460736147 0.13178588515484 150.360 > 77 100 Sm 0.87582204110469 0.68572460736147 0.13178588515484 150.360 > 77 101 Sm 0.43572460736147 0.37417795889531 0.36821411484516 150.360 > 81 102 Sm 0.93572460736147 0.37417795889531 0.36821411484516 150.360 > 81 103 Sm 0.43572460736147 0.87417795889531 0.36821411484516 150.360 > 81 104 Sm 0.93572460736147 0.87417795889531 0.36821411484516 150.360 > 81 105 Sm 0.25000000000000 0.00000000000000 0.25000000000000 150.360 > 85 106 Sm 0.75000000000000 0.00000000000000 0.25000000000000 150.360 > 85 107 Sm 0.25000000000000 0.50000000000000 0.25000000000000 150.360 > 85 108 Sm 0.75000000000000 0.50000000000000 0.25000000000000 150.360 > 85 109 Sm 0.37417795889531 0.06427539263853 0.63178588515484 150.360 > 89 110 Sm 0.87417795889531 0.06427539263853 0.63178588515484 150.360 > 89 111 Sm 0.37417795889531 0.56427539263853 0.63178588515484 150.360 > 89 112 Sm 0.87417795889531 0.56427539263853 0.63178588515484 150.360 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.4873596 0.0000126 0.0000000 -0.0000126 11.4873596 0.0000000 0.0000000 0.0000000 11.1340517 -------------------------- Born effective charges -------------------------- 1 Ag 1.6808373 -0.1551899 -0.0000000 0.1551899 1.6808373 0.0000000 0.0000000 -0.0000000 1.3904364 2 Se -3.0570584 -0.0146808 -0.2712066 -0.1484472 -2.1203206 -0.3253210 -0.2878897 -0.2703783 -2.9600955 3 Se -2.8642505 -0.3057489 0.1100674 -0.3373879 -2.9530095 -0.2369112 0.0933099 -0.5042934 -2.4446065 4 Se -2.1203206 0.1484472 0.3253210 0.0146808 -3.0570584 -0.2712066 0.2703783 -0.2878897 -2.9600955 5 Se -2.8642505 -0.3057489 -0.1100674 -0.3373879 -2.9530095 0.2369112 -0.0933099 0.5042934 -2.4446065 6 Se -2.9530095 0.3373879 -0.2369112 0.3057489 -2.8642505 -0.1100674 -0.5042934 -0.0933099 -2.4446065 7 Se -2.9530095 0.3373879 0.2369112 0.3057489 -2.8642505 0.1100674 0.5042934 0.0933099 -2.4446065 8 Se -2.1203206 0.1484472 -0.3253210 0.0146808 -3.0570584 0.2712066 -0.2703783 0.2878897 -2.9600955 9 Se -3.0570584 -0.0146808 0.2712066 -0.1484472 -2.1203206 0.3253210 0.2878897 0.2703783 -2.9600955 10 Sm 4.1041476 -0.1075959 -0.0288796 -0.0612750 4.1272137 -0.0129981 0.0049899 -0.0191471 3.9996211 11 Sm 4.1272137 0.0612750 0.0129981 0.1075959 4.1041476 -0.0288796 0.0191471 0.0049899 3.9996211 12 Sm 4.1041476 -0.1075959 0.0288796 -0.0612750 4.1272137 0.0129981 -0.0049899 0.0191471 3.9996211 13 Sm 3.8457181 -0.0829792 -0.0000000 0.0829792 3.8457181 0.0000000 0.0000000 -0.0000000 4.2298870 14 Sm 4.1272137 0.0612750 -0.0129981 0.1075959 4.1041476 0.0288796 -0.0191471 -0.0049899 3.9996211 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (xxz) -0.00000001 (xxz) -0.00000001 (xzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:32:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:32:49]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.321996985000000 4.321996985000000 4.387547025000000 b 4.321996985000000 -4.321996985000000 4.387547025000000 c 4.321996985000000 4.321996985000000 -4.387547025000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Se 0.72508235293712 0.97385996774898 0.61061120061081 78.960 3 Se 0.23522784175258 0.49284832611916 0.10226337190056 78.960 4 Se 0.02614003225102 0.63675123286183 0.75122238518814 78.960 5 Se 0.39058495421860 0.13296446985202 0.89773662809944 78.960 6 Se 0.86703553014798 0.76477215824742 0.25762048436658 78.960 7 Se 0.50715167388084 0.60941504578140 0.74237951563342 78.960 8 Se 0.88552884767369 0.27491764706288 0.24877761481186 78.960 9 Se 0.36324876713817 0.11447115232631 0.38938879938919 78.960 10 Sm 0.61985819705455 0.49676490012222 0.38019486748645 150.360 11 Sm 0.50323509987778 0.88342996736423 0.12309329693233 150.360 12 Sm 0.11657003263577 0.23966332956810 0.61980513251355 150.360 13 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 14 Sm 0.76033667043190 0.38014180294545 0.87690670306767 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 17.287987940000001 0.000000000000000 0.000000000000000 b 0.000000000000000 17.287987940000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.775094050000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 9 Se 0.21484720385567 0.09045839644974 0.54416556003764 78.960 > 9 10 Se 0.71484720385567 0.09045839644974 0.54416556003764 78.960 > 9 11 Se 0.21484720385567 0.59045839644974 0.54416556003764 78.960 > 9 12 Se 0.71484720385567 0.59045839644974 0.54416556003764 78.960 > 9 13 Se 0.08997096406679 0.46116072188349 0.31290639798559 78.960 > 13 14 Se 0.58997096406679 0.46116072188349 0.31290639798559 78.960 > 13 15 Se 0.08997096406679 0.96116072188349 0.31290639798559 78.960 > 13 16 Se 0.58997096406679 0.96116072188349 0.31290639798559 78.960 > 13 17 Se 0.34045839644974 0.03515279614433 0.95583443996236 78.960 > 17 18 Se 0.84045839644974 0.03515279614433 0.95583443996236 78.960 > 17 19 Se 0.34045839644974 0.53515279614433 0.95583443996236 78.960 > 17 20 Se 0.84045839644974 0.53515279614433 0.95583443996236 78.960 > 17 21 Se 0.16002903593321 0.28883927811651 0.81290639798559 78.960 > 21 22 Se 0.66002903593321 0.28883927811651 0.81290639798559 78.960 > 21 23 Se 0.16002903593321 0.78883927811651 0.81290639798559 78.960 > 21 24 Se 0.66002903593321 0.78883927811651 0.81290639798559 78.960 > 21 25 Se 0.03883927811651 0.08997096406679 0.68709360201441 78.960 > 25 26 Se 0.53883927811651 0.08997096406679 0.68709360201441 78.960 > 25 27 Se 0.03883927811651 0.58997096406679 0.68709360201441 78.960 > 25 28 Se 0.53883927811651 0.58997096406679 0.68709360201441 78.960 > 25 29 Se 0.21116072188349 0.16002903593321 0.18709360201441 78.960 > 29 30 Se 0.71116072188349 0.16002903593321 0.18709360201441 78.960 > 29 31 Se 0.21116072188349 0.66002903593321 0.18709360201441 78.960 > 29 32 Se 0.71116072188349 0.66002903593321 0.18709360201441 78.960 > 29 33 Se 0.40954160355026 0.21484720385567 0.45583443996236 78.960 > 33 34 Se 0.90954160355026 0.21484720385567 0.45583443996236 78.960 > 33 35 Se 0.40954160355026 0.71484720385567 0.45583443996236 78.960 > 33 36 Se 0.90954160355026 0.71484720385567 0.45583443996236 78.960 > 33 37 Se 0.03515279614433 0.15954160355026 0.04416556003764 78.960 > 37 38 Se 0.53515279614433 0.15954160355026 0.04416556003764 78.960 > 37 39 Se 0.03515279614433 0.65954160355026 0.04416556003764 78.960 > 37 40 Se 0.53515279614433 0.65954160355026 0.04416556003764 78.960 > 37 41 Se 0.46484720385567 0.34045839644974 0.04416556003764 78.960 > 9 42 Se 0.96484720385567 0.34045839644974 0.04416556003764 78.960 > 9 43 Se 0.46484720385567 0.84045839644974 0.04416556003764 78.960 > 9 44 Se 0.96484720385567 0.84045839644974 0.04416556003764 78.960 > 9 45 Se 0.33997096406679 0.21116072188349 0.81290639798559 78.960 > 13 46 Se 0.83997096406679 0.21116072188349 0.81290639798559 78.960 > 13 47 Se 0.33997096406679 0.71116072188349 0.81290639798559 78.960 > 13 48 Se 0.83997096406679 0.71116072188349 0.81290639798559 78.960 > 13 49 Se 0.09045839644974 0.28515279614433 0.45583443996236 78.960 > 17 50 Se 0.59045839644974 0.28515279614433 0.45583443996236 78.960 > 17 51 Se 0.09045839644974 0.78515279614433 0.45583443996236 78.960 > 17 52 Se 0.59045839644974 0.78515279614433 0.45583443996236 78.960 > 17 53 Se 0.41002903593321 0.03883927811651 0.31290639798559 78.960 > 21 54 Se 0.91002903593321 0.03883927811651 0.31290639798559 78.960 > 21 55 Se 0.41002903593321 0.53883927811651 0.31290639798559 78.960 > 21 56 Se 0.91002903593321 0.53883927811651 0.31290639798559 78.960 > 21 57 Se 0.28883927811651 0.33997096406679 0.18709360201441 78.960 > 25 58 Se 0.78883927811651 0.33997096406679 0.18709360201441 78.960 > 25 59 Se 0.28883927811651 0.83997096406679 0.18709360201441 78.960 > 25 60 Se 0.78883927811651 0.83997096406679 0.18709360201441 78.960 > 25 61 Se 0.46116072188349 0.41002903593321 0.68709360201441 78.960 > 29 62 Se 0.96116072188349 0.41002903593321 0.68709360201441 78.960 > 29 63 Se 0.46116072188349 0.91002903593321 0.68709360201441 78.960 > 29 64 Se 0.96116072188349 0.91002903593321 0.68709360201441 78.960 > 29 65 Se 0.15954160355026 0.46484720385567 0.95583443996236 78.960 > 33 66 Se 0.65954160355026 0.46484720385567 0.95583443996236 78.960 > 33 67 Se 0.15954160355026 0.96484720385567 0.95583443996236 78.960 > 33 68 Se 0.65954160355026 0.96484720385567 0.95583443996236 78.960 > 33 69 Se 0.28515279614433 0.40954160355026 0.54416556003764 78.960 > 37 70 Se 0.78515279614433 0.40954160355026 0.54416556003764 78.960 > 37 71 Se 0.28515279614433 0.90954160355026 0.54416556003764 78.960 > 37 72 Se 0.78515279614433 0.90954160355026 0.54416556003764 78.960 > 37 73 Sm 0.06427539263853 0.12582204110469 0.36821411484516 150.360 > 73 74 Sm 0.56427539263853 0.12582204110469 0.36821411484516 150.360 > 73 75 Sm 0.06427539263853 0.62582204110469 0.36821411484516 150.360 > 73 76 Sm 0.56427539263853 0.62582204110469 0.36821411484516 150.360 > 73 77 Sm 0.12582204110469 0.43572460736147 0.63178588515484 150.360 > 77 78 Sm 0.62582204110469 0.43572460736147 0.63178588515484 150.360 > 77 79 Sm 0.12582204110469 0.93572460736147 0.63178588515484 150.360 > 77 80 Sm 0.62582204110469 0.93572460736147 0.63178588515484 150.360 > 77 81 Sm 0.18572460736147 0.12417795889531 0.86821411484516 150.360 > 81 82 Sm 0.68572460736147 0.12417795889531 0.86821411484516 150.360 > 81 83 Sm 0.18572460736147 0.62417795889531 0.86821411484516 150.360 > 81 84 Sm 0.68572460736147 0.62417795889531 0.86821411484516 150.360 > 81 85 Sm 0.00000000000000 0.25000000000000 0.75000000000000 150.360 > 85 86 Sm 0.50000000000000 0.25000000000000 0.75000000000000 150.360 > 85 87 Sm 0.00000000000000 0.75000000000000 0.75000000000000 150.360 > 85 88 Sm 0.50000000000000 0.75000000000000 0.75000000000000 150.360 > 85 89 Sm 0.12417795889531 0.31427539263853 0.13178588515484 150.360 > 89 90 Sm 0.62417795889531 0.31427539263853 0.13178588515484 150.360 > 89 91 Sm 0.12417795889531 0.81427539263853 0.13178588515484 150.360 > 89 92 Sm 0.62417795889531 0.81427539263853 0.13178588515484 150.360 > 89 93 Sm 0.31427539263853 0.37582204110469 0.86821411484516 150.360 > 73 94 Sm 0.81427539263853 0.37582204110469 0.86821411484516 150.360 > 73 95 Sm 0.31427539263853 0.87582204110469 0.86821411484516 150.360 > 73 96 Sm 0.81427539263853 0.87582204110469 0.86821411484516 150.360 > 73 97 Sm 0.37582204110469 0.18572460736147 0.13178588515484 150.360 > 77 98 Sm 0.87582204110469 0.18572460736147 0.13178588515484 150.360 > 77 99 Sm 0.37582204110469 0.68572460736147 0.13178588515484 150.360 > 77 100 Sm 0.87582204110469 0.68572460736147 0.13178588515484 150.360 > 77 101 Sm 0.43572460736147 0.37417795889531 0.36821411484516 150.360 > 81 102 Sm 0.93572460736147 0.37417795889531 0.36821411484516 150.360 > 81 103 Sm 0.43572460736147 0.87417795889531 0.36821411484516 150.360 > 81 104 Sm 0.93572460736147 0.87417795889531 0.36821411484516 150.360 > 81 105 Sm 0.25000000000000 0.00000000000000 0.25000000000000 150.360 > 85 106 Sm 0.75000000000000 0.00000000000000 0.25000000000000 150.360 > 85 107 Sm 0.25000000000000 0.50000000000000 0.25000000000000 150.360 > 85 108 Sm 0.75000000000000 0.50000000000000 0.25000000000000 150.360 > 85 109 Sm 0.37417795889531 0.06427539263853 0.63178588515484 150.360 > 89 110 Sm 0.87417795889531 0.06427539263853 0.63178588515484 150.360 > 89 111 Sm 0.37417795889531 0.56427539263853 0.63178588515484 150.360 > 89 112 Sm 0.87417795889531 0.56427539263853 0.63178588515484 150.360 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.4873596 0.0000126 0.0000000 -0.0000126 11.4873596 0.0000000 0.0000000 0.0000000 11.1340517 -------------------------- Born effective charges -------------------------- 1 Ag 1.6808373 -0.1551899 -0.0000000 0.1551899 1.6808373 0.0000000 0.0000000 -0.0000000 1.3904364 2 Se -3.0570584 -0.0146808 -0.2712066 -0.1484472 -2.1203206 -0.3253210 -0.2878897 -0.2703783 -2.9600955 3 Se -2.8642505 -0.3057489 0.1100674 -0.3373879 -2.9530095 -0.2369112 0.0933099 -0.5042934 -2.4446065 4 Se -2.1203206 0.1484472 0.3253210 0.0146808 -3.0570584 -0.2712066 0.2703783 -0.2878897 -2.9600955 5 Se -2.8642505 -0.3057489 -0.1100674 -0.3373879 -2.9530095 0.2369112 -0.0933099 0.5042934 -2.4446065 6 Se -2.9530095 0.3373879 -0.2369112 0.3057489 -2.8642505 -0.1100674 -0.5042934 -0.0933099 -2.4446065 7 Se -2.9530095 0.3373879 0.2369112 0.3057489 -2.8642505 0.1100674 0.5042934 0.0933099 -2.4446065 8 Se -2.1203206 0.1484472 -0.3253210 0.0146808 -3.0570584 0.2712066 -0.2703783 0.2878897 -2.9600955 9 Se -3.0570584 -0.0146808 0.2712066 -0.1484472 -2.1203206 0.3253210 0.2878897 0.2703783 -2.9600955 10 Sm 4.1041476 -0.1075959 -0.0288796 -0.0612750 4.1272137 -0.0129981 0.0049899 -0.0191471 3.9996211 11 Sm 4.1272137 0.0612750 0.0129981 0.1075959 4.1041476 -0.0288796 0.0191471 0.0049899 3.9996211 12 Sm 4.1041476 -0.1075959 0.0288796 -0.0612750 4.1272137 0.0129981 -0.0049899 0.0191471 3.9996211 13 Sm 3.8457181 -0.0829792 -0.0000000 0.0829792 3.8457181 0.0000000 0.0000000 -0.0000000 4.2298870 14 Sm 4.1272137 0.0612750 -0.0129981 0.1075959 4.1041476 0.0288796 -0.0191471 -0.0049899 3.9996211 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (xxz) -0.00000001 (xxz) -0.00000001 (xzx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 321, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/78) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 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 0.444 ( 0.000 -0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 -0.000 0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.334 ( -0.000 0.000 0.000) 0.000 2.411 ( 0.000 0.000 0.000) 0.000 2.411 ( -0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.637 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 -0.000 0.000) 0.000 2.769 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 -0.000 0.000) 0.000 3.457 ( 0.000 -0.000 0.000) 0.000 3.885 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.324 ( 0.000 0.000 0.000) 0.000 4.390 ( -0.000 0.000 0.000) 0.000 4.390 ( 0.000 0.000 0.000) 0.000 4.621 ( -0.000 0.000 0.000) 0.000 4.623 ( 0.000 0.000 0.000) 0.000 4.623 ( -0.000 0.000 0.000) 0.000 4.775 ( 0.000 0.000 0.000) 0.000 4.809 ( 0.000 -0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 4.884 ( 0.000 0.000 0.000) 0.000 5.013 ( 0.000 0.000 0.000) 0.000 5.051 ( 0.000 0.000 0.000) 0.000 5.169 ( 0.000 0.000 0.000) 0.000 5.460 ( 0.000 -0.000 0.000) 0.000 5.504 ( -0.000 0.000 0.000) 0.000 5.504 ( -0.000 0.000 0.000) 0.000 5.596 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/78) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 2.568 11.964 12.362) 17.394 0.415 ( -2.712 9.083 11.113) 14.606 0.532 ( -1.272 5.354 7.386) 9.211 0.803 ( 1.086 26.671 25.700) 37.054 1.428 ( 0.518 -0.056 -0.182) 0.552 1.440 ( -0.503 1.865 0.259) 1.949 2.049 ( -0.036 -0.822 -3.199) 3.303 2.201 ( 0.041 -1.677 2.292) 2.840 2.344 ( -0.076 -2.389 1.604) 2.878 2.404 ( 0.666 -1.081 0.218) 1.288 2.416 ( -0.805 0.012 -0.077) 0.809 2.570 ( 0.624 -4.364 -1.212) 4.572 2.597 ( -0.311 -5.998 -1.675) 6.235 2.680 ( 0.283 1.376 0.050) 1.406 2.768 ( -0.176 -0.813 0.856) 1.194 2.955 ( 0.119 -4.318 0.841) 4.401 3.037 ( -1.188 3.246 -0.554) 3.500 3.094 ( 0.946 8.767 -3.622) 9.533 3.298 ( -1.358 -1.247 1.409) 2.320 3.322 ( 2.056 -0.264 -0.667) 2.178 3.414 ( -0.138 4.822 -0.908) 4.908 3.530 ( -0.448 1.479 5.811) 6.013 3.877 ( -0.008 0.044 -1.304) 1.305 4.044 ( -1.306 -0.697 -5.573) 5.766 4.102 ( 1.346 4.638 -9.860) 10.980 4.322 ( 0.830 -3.687 -2.394) 4.474 4.366 ( -0.528 0.216 -2.457) 2.522 4.479 ( 0.094 0.085 -0.396) 0.416 4.597 ( 0.173 -4.095 0.832) 4.183 4.642 ( -1.693 -2.583 0.676) 3.161 4.733 ( -0.685 -3.631 1.466) 3.975 4.762 ( -0.868 -0.203 2.674) 2.819 4.849 ( 3.965 0.593 -1.271) 4.206 4.929 ( -3.248 2.463 1.296) 4.277 4.953 ( 0.982 1.062 -3.334) 3.634 5.127 ( 0.268 1.361 4.662) 4.864 5.197 ( 0.134 1.151 2.143) 2.436 5.445 ( -0.143 0.995 -2.032) 2.267 5.493 ( 0.299 -1.920 2.123) 2.878 5.510 ( -0.435 0.322 1.348) 1.453 5.596 ( -0.048 -0.149 0.190) 0.246 5.948 ( 0.603 -2.556 -0.431) 2.662 ======================= Grid point 2 (3/78) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.602 -1.242 1.732) 2.214 0.736 ( -1.146 11.517 11.361) 16.219 0.899 ( -1.013 15.115 12.927) 19.915 1.356 ( -0.530 4.955 5.857) 7.690 1.433 ( 1.914 1.148 0.028) 2.232 1.631 ( 0.014 19.369 17.016) 25.782 1.983 ( -0.427 -0.367 -4.134) 4.172 2.199 ( 0.068 -4.601 1.911) 4.982 2.275 ( -0.088 -4.433 -2.840) 5.266 2.372 ( 2.004 -3.217 -0.981) 3.914 2.423 ( -3.084 -0.775 0.140) 3.183 2.487 ( -0.558 -4.967 0.648) 5.040 2.527 ( 1.701 -3.067 3.199) 4.747 2.688 ( -1.003 -0.404 0.006) 1.082 2.764 ( 2.331 -1.967 1.192) 3.275 2.928 ( -0.008 -3.018 3.671) 4.752 3.069 ( -1.968 2.608 -1.114) 3.452 3.161 ( 0.960 5.347 -2.999) 6.205 3.259 ( -0.287 -0.585 -1.463) 1.602 3.334 ( -0.387 0.594 -0.135) 0.722 3.500 ( 1.166 4.768 1.466) 5.123 3.633 ( -0.131 1.224 4.706) 4.865 3.843 ( 0.008 -0.236 -3.472) 3.480 3.958 ( -1.082 1.374 -7.242) 7.450 4.004 ( 0.414 1.547 -8.006) 8.164 4.222 ( 0.478 -3.281 -3.421) 4.764 4.321 ( 1.170 -1.375 -3.289) 3.751 4.451 ( -1.162 -3.417 -0.471) 3.640 4.545 ( 0.410 -2.104 -1.118) 2.417 4.580 ( -2.601 -2.653 -1.258) 3.923 4.686 ( -0.018 -4.074 -0.494) 4.104 4.815 ( 1.836 1.460 -2.043) 3.110 4.838 ( 1.200 0.899 2.381) 2.814 4.965 ( -1.644 2.502 3.151) 4.346 5.018 ( -1.335 4.435 1.954) 5.027 5.179 ( 0.707 -0.211 1.398) 1.581 5.257 ( 0.610 1.265 3.419) 3.697 5.436 ( 0.506 1.529 -1.972) 2.546 5.488 ( 0.223 -1.623 1.400) 2.155 5.532 ( -0.591 0.013 -0.097) 0.599 5.600 ( -1.084 0.077 1.297) 1.692 5.888 ( 1.288 -3.684 -1.406) 4.148 ======================= Grid point 3 (4/78) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.223 -0.333 0.678) 0.787 1.027 ( -1.624 8.248 8.775) 12.152 1.248 ( 1.435 9.597 6.621) 11.747 1.409 ( -1.073 0.277 2.266) 2.523 1.463 ( -0.345 4.164 1.471) 4.430 1.909 ( 0.617 -1.492 -4.668) 4.939 2.037 ( 3.143 -3.586 1.145) 4.904 2.131 ( -3.387 -1.635 1.207) 3.950 2.243 ( 0.983 4.447 3.580) 5.793 2.325 ( 0.444 -0.337 0.192) 0.590 2.393 ( -2.359 -1.579 1.422) 3.175 2.497 ( 1.184 2.382 3.232) 4.186 2.558 ( 0.178 -1.769 5.922) 6.183 2.683 ( -0.531 0.037 0.542) 0.760 2.758 ( 2.993 -0.593 1.240) 3.293 2.969 ( -2.142 -0.688 5.046) 5.525 3.066 ( -1.045 -0.287 -2.735) 2.942 3.151 ( 1.334 0.298 -2.340) 2.710 3.239 ( -1.349 -0.641 -3.177) 3.510 3.351 ( 0.792 3.883 -0.144) 3.966 3.561 ( 0.444 1.183 0.454) 1.343 3.649 ( -0.077 -1.405 -3.584) 3.850 3.775 ( 1.497 -1.957 -3.736) 4.476 3.877 ( -1.085 1.343 -2.602) 3.123 3.986 ( -1.200 2.952 -0.856) 3.299 4.149 ( 0.262 -0.965 -2.098) 2.324 4.231 ( 1.417 -3.832 -3.383) 5.305 4.398 ( -2.598 -3.262 0.855) 4.257 4.471 ( 3.839 -2.328 -3.634) 5.776 4.571 ( -6.529 0.856 0.646) 6.617 4.636 ( 3.351 -0.935 -0.942) 3.605 4.793 ( 0.895 0.222 -1.758) 1.986 4.890 ( 0.908 0.390 2.536) 2.721 5.049 ( -1.510 1.782 2.799) 3.646 5.113 ( -2.002 5.195 -0.141) 5.569 5.188 ( 1.746 -0.557 2.332) 2.966 5.312 ( 0.710 0.880 2.028) 2.322 5.426 ( 0.811 0.159 -1.192) 1.450 5.484 ( 0.247 -2.883 -0.062) 2.894 5.496 ( -1.152 -0.545 -0.951) 1.590 5.648 ( -1.640 2.425 2.334) 3.744 5.808 ( 1.779 -3.804 -2.011) 4.656 ======================= Grid point 4 (5/78) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.000 0.000 0.000) 0.000 1.177 ( -0.000 0.000 0.000) 0.000 1.307 ( 0.000 0.000 0.000) 0.000 1.419 ( 0.000 0.000 0.000) 0.000 1.643 ( -0.000 0.000 0.000) 0.000 1.761 ( -0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.273 ( -0.000 0.000 0.000) 0.000 2.337 ( 0.000 0.000 0.000) 0.000 2.401 ( -0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.665 ( 0.000 -0.000 0.000) 0.000 2.703 ( -0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.975 ( -0.000 0.000 0.000) 0.000 3.022 ( -0.000 0.000 0.000) 0.000 3.128 ( -0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.407 ( -0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.590 ( -0.000 0.000 0.000) 0.000 3.723 ( -0.000 0.000 0.000) 0.000 3.895 ( 0.000 0.000 0.000) 0.000 4.012 ( -0.000 0.000 0.000) 0.000 4.133 ( -0.000 -0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.421 ( -0.000 0.000 0.000) 0.000 4.588 ( 0.000 0.000 0.000) 0.000 4.624 ( 0.000 0.000 0.000) 0.000 4.780 ( -0.000 0.000 0.000) 0.000 4.913 ( -0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.227 ( -0.000 0.000 0.000) 0.000 5.344 ( -0.000 0.000 0.000) 0.000 5.402 ( -0.000 0.000 0.000) 0.000 5.442 ( -0.000 0.000 0.000) 0.000 5.497 ( 0.000 0.000 0.000) 0.000 5.722 ( 0.000 -0.000 -0.000) 0.000 5.728 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/78) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -2.025 -1.195 2.498) 3.431 0.718 ( 7.661 12.227 13.209) 19.562 0.723 ( 13.326 6.648 11.820) 19.013 1.289 ( 7.204 7.502 19.928) 22.479 1.442 ( -0.331 3.003 0.883) 3.148 1.482 ( 7.117 4.566 8.857) 12.245 1.985 ( -0.197 -0.434 -4.650) 4.674 2.229 ( -2.987 -2.928 2.831) 5.051 2.327 ( -1.741 -1.611 -1.618) 2.871 2.386 ( -2.636 -1.177 -1.406) 3.211 2.421 ( 1.174 -0.837 -1.230) 1.895 2.520 ( -3.135 -4.075 3.122) 6.015 2.600 ( -6.577 0.552 -1.304) 6.728 2.624 ( 0.925 -5.502 1.182) 5.704 2.813 ( 0.326 2.496 1.189) 2.784 2.970 ( -2.432 -1.932 3.330) 4.554 3.041 ( 4.820 0.345 -0.744) 4.889 3.093 ( 2.549 4.930 -2.392) 6.043 3.284 ( -0.511 -0.178 -2.233) 2.297 3.333 ( 1.674 1.047 -1.179) 2.300 3.445 ( 1.388 2.337 3.759) 4.639 3.621 ( 0.110 -0.009 5.837) 5.838 3.845 ( -0.605 -0.596 -2.834) 2.959 3.944 ( 1.428 0.126 -8.416) 8.537 3.991 ( 2.308 3.202 -7.807) 8.748 4.267 ( -3.650 -3.430 -2.622) 5.654 4.325 ( -1.428 -0.117 -1.296) 1.932 4.467 ( -2.087 -2.268 0.443) 3.113 4.518 ( -4.293 -6.097 -1.963) 7.711 4.670 ( -1.533 -0.239 -1.546) 2.190 4.687 ( -0.665 -4.191 -1.429) 4.478 4.814 ( 1.409 2.767 -0.795) 3.205 4.845 ( -0.774 3.042 0.143) 3.142 4.927 ( 1.340 -0.819 3.866) 4.172 4.995 ( 3.568 1.841 1.984) 4.478 5.173 ( 1.524 2.325 0.190) 2.787 5.249 ( -0.455 -0.292 4.648) 4.679 5.419 ( 2.021 2.329 -3.085) 4.362 5.504 ( -0.296 0.010 0.473) 0.558 5.524 ( 0.908 0.659 0.266) 1.153 5.603 ( 0.876 -0.004 -0.257) 0.913 5.921 ( -3.589 -2.704 -0.433) 4.515 ======================= Grid point 11 (7/78) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( -0.972 -0.863 0.733) 1.492 0.976 ( 8.895 5.778 10.674) 15.048 1.095 ( 3.255 13.350 11.690) 18.041 1.386 ( -0.557 0.316 1.567) 1.693 1.476 ( 4.047 1.372 -0.000) 4.273 1.896 ( -0.587 3.432 -0.392) 3.504 1.977 ( 3.304 9.556 12.878) 16.373 2.162 ( -0.097 -5.132 -2.255) 5.606 2.264 ( -1.174 -3.891 -0.643) 4.114 2.327 ( -3.033 -2.112 -1.616) 4.034 2.392 ( 0.143 0.258 0.111) 0.315 2.521 ( -0.693 -4.035 3.109) 5.141 2.591 ( -2.398 -2.822 1.585) 4.028 2.608 ( -3.238 0.798 3.149) 4.586 2.854 ( 1.618 0.894 0.202) 1.860 2.957 ( 1.878 -2.896 0.468) 3.483 3.060 ( 0.561 0.861 2.234) 2.459 3.140 ( 0.842 3.934 -1.642) 4.345 3.243 ( 0.924 -0.384 -1.692) 1.965 3.328 ( 1.116 1.466 -1.701) 2.508 3.527 ( -0.613 2.251 1.570) 2.812 3.661 ( -0.740 -1.324 -0.704) 1.672 3.792 ( -2.287 -0.914 -1.027) 2.669 3.861 ( 0.541 -0.016 -4.828) 4.858 3.955 ( 2.328 2.221 -0.948) 3.354 4.172 ( -2.000 -3.253 -2.426) 4.525 4.304 ( 0.612 -2.064 -1.721) 2.756 4.382 ( -7.012 -5.124 -1.750) 8.859 4.464 ( -3.907 -1.279 1.059) 4.245 4.558 ( 0.355 -2.948 -5.269) 6.048 4.674 ( 0.419 -0.732 0.874) 1.214 4.804 ( 0.834 1.043 -2.576) 2.902 4.920 ( 3.260 2.308 2.671) 4.805 4.999 ( -0.692 2.630 2.647) 3.795 5.042 ( 2.076 1.350 1.615) 2.957 5.206 ( 1.827 2.202 0.462) 2.899 5.304 ( -0.051 0.763 2.347) 2.468 5.422 ( 2.088 2.970 -2.461) 4.386 5.499 ( 0.593 -0.796 0.001) 0.992 5.540 ( 0.710 -1.127 0.323) 1.371 5.594 ( -0.182 1.254 -0.391) 1.327 5.859 ( -2.343 -3.339 -1.890) 4.496 ======================= Grid point 12 (8/78) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.462 -0.369 0.151) 0.610 1.169 ( 3.974 3.246 6.357) 8.169 1.338 ( 3.121 3.990 1.055) 5.174 1.444 ( 3.349 -1.693 0.266) 3.762 1.527 ( 0.764 8.094 7.858) 11.306 1.849 ( 0.482 -3.166 -4.555) 5.568 1.992 ( -2.093 -1.855 -4.890) 5.633 2.089 ( -1.975 -2.466 -2.029) 3.755 2.257 ( -3.508 -0.592 -1.628) 3.913 2.337 ( -0.006 -0.453 1.567) 1.632 2.412 ( -0.004 -1.333 -0.074) 1.335 2.547 ( -1.039 -1.055 0.494) 1.561 2.600 ( -1.286 1.618 2.743) 3.435 2.739 ( 2.204 6.368 9.709) 11.819 2.807 ( 4.033 -0.414 -5.341) 6.706 2.963 ( -2.494 0.396 1.507) 2.941 3.051 ( 0.718 -6.070 -0.987) 6.191 3.154 ( 1.422 1.920 0.782) 2.514 3.226 ( 3.442 -1.136 0.307) 3.638 3.373 ( -0.162 3.801 2.501) 4.553 3.545 ( -3.043 -0.768 -2.911) 4.280 3.579 ( 0.404 -1.603 -1.050) 1.959 3.752 ( -0.533 -3.228 -0.855) 3.382 3.862 ( -2.657 0.988 3.593) 4.576 4.008 ( 0.785 1.062 2.913) 3.198 4.118 ( -1.526 0.071 -1.913) 2.448 4.204 ( -0.105 -5.119 -1.412) 5.312 4.335 ( -5.976 -0.760 -0.475) 6.042 4.447 ( 1.164 -1.011 -2.726) 3.132 4.501 ( -5.177 0.392 1.444) 5.389 4.684 ( 3.219 -0.084 0.875) 3.337 4.782 ( -0.229 -0.300 -0.898) 0.974 4.956 ( 4.078 -0.325 0.132) 4.093 5.063 ( -1.904 4.499 -0.935) 4.974 5.081 ( 1.627 1.238 1.099) 2.321 5.254 ( 2.462 0.965 1.813) 3.206 5.336 ( 1.374 2.264 -0.569) 2.709 5.423 ( 1.713 0.877 -2.069) 2.826 5.475 ( 0.642 -2.993 -0.535) 3.108 5.501 ( 1.052 -0.829 -0.165) 1.349 5.644 ( -1.960 3.461 1.279) 4.178 5.777 ( -1.050 -2.858 -3.089) 4.337 ======================= Grid point 13 (9/78) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -0.400 -0.366 -0.455) 0.708 1.201 ( 5.757 -4.474 -2.630) 7.751 1.329 ( 2.777 -4.956 -0.857) 5.745 1.414 ( 0.332 1.484 -0.810) 1.723 1.609 ( 4.355 -7.782 -7.257) 11.497 1.820 ( -1.899 6.719 7.293) 10.097 1.962 ( -1.758 1.844 -0.775) 2.663 2.089 ( -1.165 2.956 0.274) 3.189 2.240 ( -2.958 0.949 -0.987) 3.260 2.325 ( -0.249 0.352 -2.174) 2.216 2.393 ( -0.204 1.072 -0.991) 1.474 2.511 ( -1.738 0.074 -3.725) 4.111 2.605 ( -1.295 -1.625 -5.055) 5.465 2.671 ( 3.023 -7.643 -2.563) 8.609 2.805 ( 1.060 -4.165 -3.868) 5.782 2.958 ( -0.716 1.627 -3.893) 4.280 3.045 ( -0.325 2.934 3.358) 4.471 3.195 ( 4.537 -2.178 1.109) 5.153 3.247 ( 2.462 1.403 5.952) 6.592 3.404 ( -0.276 -3.796 0.867) 3.904 3.534 ( -2.824 2.262 1.663) 3.983 3.615 ( -1.242 1.434 2.336) 3.009 3.738 ( -1.747 -1.070 4.367) 4.824 3.898 ( -0.981 -0.704 1.854) 2.213 4.045 ( 0.861 -1.733 3.202) 3.741 4.132 ( -1.888 0.667 2.507) 3.208 4.181 ( -0.191 0.055 3.694) 3.699 4.337 ( -5.508 1.725 0.254) 5.777 4.415 ( 0.641 1.053 -1.440) 1.895 4.543 ( -4.833 1.196 2.156) 5.426 4.679 ( 4.121 -1.038 -0.608) 4.293 4.784 ( -0.885 -0.501 1.978) 2.224 4.927 ( 3.424 -0.873 -2.323) 4.229 5.081 ( 0.837 1.243 -2.296) 2.741 5.120 ( 0.164 2.210 0.218) 2.227 5.235 ( 1.879 -3.746 -1.768) 4.549 5.330 ( 1.834 -1.323 -3.167) 3.891 5.391 ( -0.317 2.306 -1.960) 3.043 5.469 ( 0.470 1.270 -0.407) 1.414 5.516 ( 2.974 1.061 2.112) 3.799 5.687 ( -1.161 -1.155 -3.404) 3.777 5.723 ( -1.881 2.403 1.928) 3.609 ======================= Grid point 14 (10/78) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.452 ( -0.474 -0.322 -1.066) 1.210 1.003 ( 9.694 -11.323 -6.768) 16.371 1.135 ( 2.899 -11.914 -9.301) 15.390 1.415 ( 1.883 -1.025 -0.288) 2.163 1.462 ( 2.189 -3.013 -1.441) 3.993 1.890 ( 0.420 -6.083 -6.267) 8.744 2.003 ( 1.942 -3.192 1.173) 3.916 2.110 ( -1.630 4.474 -2.009) 5.169 2.242 ( 1.112 2.087 -0.126) 2.368 2.280 ( -3.663 0.177 -0.837) 3.762 2.418 ( -1.088 3.100 -2.242) 3.977 2.447 ( -0.254 -1.749 -0.421) 1.817 2.470 ( -1.828 1.805 -2.061) 3.293 2.620 ( -3.114 -0.313 -1.100) 3.318 2.764 ( 1.038 1.710 -0.258) 2.017 2.894 ( 0.486 1.780 -6.801) 7.047 3.119 ( 2.053 1.676 1.205) 2.912 3.174 ( -0.162 -1.712 2.009) 2.644 3.326 ( 2.682 -2.288 3.053) 4.663 3.364 ( 1.558 -2.635 1.205) 3.290 3.527 ( -2.607 -3.005 -1.659) 4.311 3.632 ( -2.401 -0.115 -1.789) 2.997 3.826 ( -1.514 0.712 6.083) 6.309 3.974 ( 0.434 0.516 7.443) 7.473 4.049 ( 2.242 -1.748 3.226) 4.300 4.195 ( -1.095 -0.805 6.366) 6.510 4.277 ( -0.770 1.867 5.523) 5.880 4.393 ( -5.058 3.302 1.824) 6.310 4.433 ( -2.096 2.616 0.313) 3.367 4.595 ( -3.235 2.428 0.988) 4.164 4.653 ( 3.053 -0.448 -0.615) 3.147 4.810 ( -0.136 -0.166 1.701) 1.715 4.879 ( 3.640 -1.357 -1.488) 4.160 5.042 ( 2.626 -1.542 -3.138) 4.373 5.088 ( -1.618 -4.313 -2.938) 5.463 5.177 ( 2.928 0.226 -0.651) 3.008 5.258 ( -0.233 -0.675 -4.495) 4.551 5.409 ( -0.810 3.808 -2.230) 4.487 5.470 ( 0.121 0.974 -1.246) 1.586 5.554 ( 1.879 0.450 -0.785) 2.086 5.624 ( 1.237 -1.094 -1.274) 2.085 5.806 ( -2.260 3.316 3.111) 5.077 ======================= Grid point 15 (11/78) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( -0.020 -0.553 -1.812) 1.894 0.711 ( 9.969 -13.884 -7.984) 18.865 0.806 ( 10.587 -14.301 -7.822) 19.437 1.278 ( 9.082 -19.853 -8.302) 23.357 1.430 ( 1.238 -0.353 -0.259) 1.313 1.528 ( 3.644 -11.201 -4.281) 12.532 2.028 ( -1.016 1.194 2.079) 2.603 2.155 ( -1.670 2.844 -1.110) 3.480 2.295 ( -0.661 3.572 0.082) 3.634 2.336 ( -2.399 3.978 -1.092) 4.772 2.412 ( -4.777 4.919 -0.929) 6.920 2.441 ( -1.628 0.921 -0.714) 2.003 2.540 ( 0.280 3.571 1.072) 3.739 2.624 ( -3.924 1.644 1.466) 4.499 2.792 ( 2.164 0.946 -1.270) 2.681 2.865 ( -1.689 5.103 -2.408) 5.890 3.108 ( 2.131 -2.966 0.597) 3.701 3.207 ( 0.798 -3.139 3.655) 4.883 3.293 ( 2.178 -1.076 -0.338) 2.452 3.355 ( 4.192 0.051 -1.402) 4.421 3.449 ( -3.981 -4.295 -0.351) 5.866 3.572 ( -0.480 -2.804 -2.917) 4.075 3.883 ( 0.037 -0.772 2.109) 2.247 4.062 ( 2.283 3.033 2.771) 4.700 4.123 ( -1.539 -3.217 8.673) 9.378 4.282 ( 0.247 0.897 5.478) 5.557 4.362 ( -1.330 -0.180 4.537) 4.732 4.445 ( -3.137 2.049 -0.019) 3.747 4.510 ( -3.628 2.091 4.254) 5.969 4.613 ( -2.952 2.233 -2.643) 4.548 4.664 ( -0.067 2.528 -1.295) 2.841 4.785 ( 4.603 0.540 -3.664) 5.908 4.895 ( 0.667 -2.751 4.744) 5.524 4.954 ( -0.232 -3.381 0.460) 3.420 5.012 ( 1.749 -2.072 -2.019) 3.381 5.136 ( 1.952 0.264 -6.616) 6.903 5.211 ( -0.301 -0.436 -0.640) 0.831 5.429 ( -0.951 3.391 -2.569) 4.359 5.469 ( 0.332 0.879 -0.892) 1.296 5.507 ( -0.934 -0.208 -3.584) 3.709 5.615 ( 1.800 -0.966 0.578) 2.123 5.896 ( -0.729 2.785 2.850) 4.051 ======================= Grid point 16 (12/78) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.364 ( 7.234 -7.375 0.000) 10.331 0.448 ( 12.089 -9.090 0.000) 15.125 0.529 ( 8.319 -16.279 0.000) 18.281 0.791 ( 28.348 -24.531 0.000) 37.488 1.427 ( 0.499 0.147 0.000) 0.520 1.452 ( 1.054 -1.680 0.000) 1.984 2.062 ( -1.143 1.054 -0.000) 1.555 2.178 ( -1.431 1.552 -0.000) 2.111 2.318 ( -1.091 0.562 -0.000) 1.227 2.369 ( -2.580 3.326 -0.000) 4.210 2.430 ( -0.781 -0.427 -0.000) 0.891 2.531 ( -5.627 6.689 -0.000) 8.741 2.578 ( -2.204 3.148 -0.000) 3.843 2.683 ( -2.077 1.516 -0.000) 2.572 2.773 ( 0.560 -0.882 0.000) 1.045 2.926 ( -3.404 3.603 -0.000) 4.957 3.063 ( 2.903 -3.550 0.000) 4.586 3.185 ( 4.568 -2.942 0.000) 5.433 3.268 ( -1.466 -1.866 0.000) 2.373 3.363 ( 8.127 3.265 0.000) 8.758 3.408 ( -4.212 -2.321 -0.000) 4.809 3.497 ( 1.004 -3.074 0.000) 3.234 3.887 ( 0.234 -0.289 0.000) 0.372 4.117 ( -0.603 -2.942 0.000) 3.003 4.169 ( 0.193 3.996 -0.000) 4.001 4.334 ( 1.398 0.235 0.000) 1.418 4.392 ( -1.206 -1.603 0.000) 2.007 4.489 ( 1.672 3.319 -0.000) 3.716 4.542 ( -6.006 1.124 -0.000) 6.110 4.633 ( -2.328 -0.470 -0.000) 2.375 4.652 ( -2.946 1.896 -0.000) 3.504 4.801 ( -1.522 0.796 -0.000) 1.718 4.845 ( 3.158 -0.786 0.000) 3.255 4.946 ( 3.537 -4.775 0.000) 5.942 5.031 ( 0.668 0.503 0.000) 0.836 5.035 ( -0.485 0.424 -0.000) 0.644 5.196 ( 1.944 -1.084 0.000) 2.226 5.432 ( -1.817 1.124 -0.000) 2.136 5.456 ( -1.043 -0.445 -0.000) 1.134 5.497 ( 0.210 1.008 -0.000) 1.030 5.606 ( 0.581 -0.724 0.000) 0.929 5.953 ( 0.302 1.722 -0.000) 1.749 ======================= Grid point 18 (13/78) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -1.018 -0.881 0.960) 1.654 0.994 ( 7.349 9.633 11.038) 16.391 1.090 ( 12.328 2.275 9.659) 15.825 1.397 ( 1.049 -1.003 0.455) 1.521 1.468 ( 1.486 4.720 2.748) 5.660 1.888 ( 4.234 0.356 2.047) 4.716 1.972 ( 6.016 2.067 8.771) 10.835 2.185 ( -1.426 -0.089 0.873) 1.675 2.235 ( -6.133 -1.692 -3.706) 7.362 2.331 ( -1.654 -1.083 1.115) 2.270 2.410 ( 1.452 -1.342 -2.533) 3.213 2.509 ( -4.177 0.248 1.492) 4.443 2.570 ( -2.521 -2.814 5.898) 7.004 2.646 ( -0.572 -5.011 1.841) 5.369 2.795 ( -1.869 3.630 -0.081) 4.084 3.010 ( -0.937 1.115 4.356) 4.593 3.067 ( 2.005 0.412 -3.456) 4.016 3.126 ( 3.021 1.130 0.541) 3.271 3.245 ( 1.394 1.359 -2.198) 2.936 3.325 ( 0.401 0.912 -2.089) 2.314 3.523 ( 1.729 -0.891 2.524) 3.186 3.662 ( -1.113 -0.587 0.096) 1.262 3.777 ( -2.411 -2.102 -3.004) 4.388 3.869 ( 1.170 0.621 -3.613) 3.848 3.969 ( 3.363 2.313 -1.622) 4.392 4.171 ( -3.979 -2.497 -2.028) 5.117 4.264 ( -3.959 -0.364 -1.793) 4.361 4.413 ( -2.856 -6.645 -2.192) 7.557 4.469 ( -1.988 -1.622 0.430) 2.601 4.585 ( -1.191 -3.358 -4.147) 5.467 4.667 ( -1.289 2.940 0.146) 3.214 4.776 ( 0.050 0.587 -2.521) 2.589 4.898 ( 1.100 2.771 3.239) 4.402 5.026 ( 4.144 0.042 2.096) 4.644 5.071 ( 3.432 1.826 2.013) 4.378 5.187 ( 0.577 1.797 -0.038) 1.888 5.300 ( 0.185 -0.178 2.735) 2.747 5.413 ( 2.116 2.020 -2.120) 3.613 5.509 ( -0.750 0.551 0.973) 1.346 5.523 ( -0.164 0.869 -1.771) 1.980 5.625 ( 2.954 0.279 -0.086) 2.968 5.842 ( -5.199 -2.664 -1.302) 5.985 ======================= Grid point 19 (14/78) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -0.562 -0.509 0.436) 0.874 1.198 ( 4.601 2.950 4.279) 6.942 1.300 ( 5.511 7.627 6.193) 11.265 1.419 ( 0.474 2.838 4.467) 5.313 1.579 ( 7.868 2.424 2.993) 8.760 1.850 ( -1.089 -0.104 -1.835) 2.136 1.964 ( -3.773 -2.323 -5.406) 6.990 2.123 ( -5.294 -4.049 -5.060) 8.368 2.216 ( -1.922 -1.973 -2.029) 3.421 2.345 ( 2.049 0.509 -0.951) 2.316 2.423 ( -2.402 -2.295 2.722) 4.295 2.543 ( -1.865 -1.285 -0.277) 2.281 2.609 ( 3.525 0.070 7.225) 8.039 2.673 ( 0.729 4.327 6.824) 8.113 2.829 ( 0.403 1.817 -2.260) 2.928 2.967 ( 0.529 -1.440 -3.346) 3.681 3.106 ( -0.215 1.210 0.228) 1.249 3.155 ( 1.918 0.118 2.889) 3.470 3.268 ( 1.675 1.247 1.635) 2.652 3.325 ( 0.907 2.307 1.160) 2.737 3.515 ( -1.786 -1.687 -0.503) 2.508 3.624 ( -0.211 -2.523 -2.027) 3.244 3.753 ( -3.795 -0.711 1.828) 4.272 3.841 ( -0.483 -2.219 1.200) 2.568 4.005 ( 0.930 1.228 2.328) 2.792 4.098 ( -2.773 -2.370 -1.998) 4.159 4.253 ( -4.993 0.130 -0.994) 5.092 4.280 ( -1.554 -5.847 -1.867) 6.332 4.450 ( -1.992 -3.580 1.699) 4.435 4.491 ( -0.071 -1.139 -2.613) 2.852 4.718 ( 1.720 0.956 2.587) 3.250 4.754 ( -0.986 2.195 -3.311) 4.093 4.980 ( 0.480 3.201 0.511) 3.276 5.022 ( 2.827 -0.355 -0.074) 2.851 5.118 ( 3.906 0.408 1.670) 4.268 5.245 ( 1.679 4.973 0.376) 5.262 5.322 ( 0.483 0.545 0.126) 0.739 5.421 ( 2.317 2.611 -2.360) 4.214 5.500 ( -0.562 -0.418 -1.087) 1.293 5.536 ( -1.207 0.085 0.235) 1.232 5.614 ( 3.851 0.159 -0.392) 3.874 5.776 ( -4.066 -2.424 -2.525) 5.365 ======================= Grid point 20 (15/78) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( -0.308 -0.466 -0.087) 0.565 1.274 ( 2.842 1.760 1.268) 3.575 1.372 ( 1.616 2.658 -0.345) 3.129 1.525 ( 7.584 -5.213 -1.483) 9.321 1.664 ( 1.970 6.380 5.645) 8.744 1.778 ( -2.009 -4.653 -3.840) 6.359 1.910 ( -2.680 1.603 -1.953) 3.683 2.048 ( 1.357 1.939 0.039) 2.367 2.161 ( -5.059 0.016 -1.670) 5.328 2.321 ( -2.851 -1.976 -1.840) 3.927 2.380 ( 0.367 -0.509 -1.973) 2.070 2.496 ( -1.996 -1.666 -2.907) 3.900 2.613 ( 1.390 -0.239 -3.222) 3.518 2.768 ( 0.141 -1.434 -2.713) 3.072 2.859 ( 1.543 2.926 -2.060) 3.897 2.965 ( 1.379 -0.724 2.502) 2.947 3.031 ( 1.831 -3.618 -2.010) 4.526 3.245 ( -1.295 1.783 4.775) 5.259 3.300 ( 3.666 -0.817 1.004) 3.888 3.418 ( -1.087 3.441 4.680) 5.910 3.466 ( -0.487 -3.316 0.495) 3.388 3.594 ( -0.902 -0.509 0.863) 1.348 3.753 ( -1.436 -3.575 3.948) 5.516 3.860 ( -4.287 0.220 2.606) 5.022 4.043 ( -1.704 0.170 3.511) 3.907 4.098 ( -1.630 -0.438 4.040) 4.378 4.198 ( -1.054 -2.040 0.827) 2.440 4.261 ( -2.843 -0.590 1.203) 3.143 4.412 ( -2.112 -1.225 -1.100) 2.678 4.491 ( -0.209 0.099 2.225) 2.237 4.718 ( -0.204 0.208 -2.446) 2.463 4.786 ( 2.031 0.841 3.059) 3.767 4.966 ( 1.679 0.884 -3.476) 3.961 5.057 ( 0.631 1.976 -0.118) 2.078 5.132 ( 3.373 0.243 0.243) 3.391 5.286 ( 2.402 1.279 -2.672) 3.813 5.334 ( 0.896 3.136 -2.126) 3.893 5.408 ( 1.451 0.360 -3.066) 3.411 5.458 ( -0.847 -2.619 -1.729) 3.251 5.532 ( 1.343 1.671 0.053) 2.144 5.647 ( 0.386 2.202 1.354) 2.613 5.712 ( -1.388 -1.540 -1.543) 2.584 ======================= Grid point 21 (16/78) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( -0.117 -0.681 -0.486) 0.845 1.255 ( 5.766 -4.275 -2.454) 7.585 1.331 ( 5.264 -9.380 -5.833) 12.236 1.428 ( 1.591 1.628 0.539) 2.340 1.579 ( 2.866 -5.350 -5.144) 7.956 1.834 ( -3.602 3.895 1.511) 5.516 1.986 ( -0.308 6.754 2.179) 7.104 2.076 ( -0.401 -0.608 1.781) 1.924 2.186 ( -0.403 3.496 -2.004) 4.050 2.279 ( -2.935 -0.292 0.570) 3.004 2.362 ( -0.493 1.235 -3.713) 3.944 2.429 ( -0.641 0.645 -3.092) 3.223 2.534 ( 0.203 -3.456 -4.846) 5.956 2.696 ( 2.761 -10.155 -0.932) 10.565 2.748 ( -0.698 -2.790 -2.580) 3.863 2.880 ( 0.072 0.592 -5.844) 5.874 3.094 ( 2.299 4.097 2.104) 5.148 3.227 ( 0.391 -2.628 -1.507) 3.055 3.340 ( -1.747 0.463 2.783) 3.319 3.450 ( 2.853 -2.708 2.692) 4.766 3.511 ( -2.962 -0.196 -1.582) 3.364 3.573 ( -3.385 0.529 -0.584) 3.476 3.803 ( -0.955 -0.806 7.543) 7.646 3.956 ( -0.469 1.833 7.128) 7.375 4.080 ( -1.082 -0.660 1.914) 2.296 4.182 ( -2.670 -0.195 8.120) 8.550 4.251 ( -1.630 1.457 5.233) 5.672 4.282 ( -1.932 -0.131 3.230) 3.766 4.401 ( -0.780 0.371 0.814) 1.187 4.535 ( -0.527 1.497 1.882) 2.462 4.680 ( -1.288 -1.292 -1.683) 2.482 4.829 ( 3.043 0.250 1.505) 3.404 4.938 ( 2.016 0.702 -1.980) 2.912 5.043 ( 0.627 0.766 -3.728) 3.857 5.137 ( 0.345 -1.498 -0.152) 1.545 5.225 ( 2.987 -0.791 -4.226) 5.235 5.313 ( 2.695 -2.819 -4.187) 5.722 5.344 ( 0.145 2.996 -3.632) 4.711 5.436 ( -1.716 1.929 -1.973) 3.249 5.543 ( -0.566 1.974 -3.858) 4.371 5.675 ( 1.818 -1.632 2.067) 3.201 5.739 ( -0.006 3.150 3.511) 4.717 ======================= Grid point 22 (17/78) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 0.218 -0.788 -0.592) 1.009 1.039 ( 8.680 -12.261 -6.789) 16.485 1.133 ( 8.257 -10.770 -2.789) 13.855 1.431 ( -0.417 -2.507 0.532) 2.597 1.504 ( 6.233 0.214 -1.328) 6.377 1.872 ( 4.840 -4.151 -1.494) 6.549 2.001 ( -0.963 -2.368 -4.295) 4.998 2.102 ( 2.149 -2.149 2.380) 3.860 2.204 ( -2.785 3.595 -0.131) 4.549 2.249 ( -0.459 1.767 -1.941) 2.664 2.330 ( -2.953 1.012 -1.962) 3.687 2.394 ( -3.776 -2.295 -0.569) 4.455 2.490 ( -0.704 3.086 1.415) 3.467 2.577 ( -0.804 -1.536 -1.096) 2.051 2.755 ( -2.352 2.032 0.155) 3.112 2.822 ( 1.977 2.583 -4.501) 5.553 3.161 ( 2.427 1.273 0.519) 2.789 3.213 ( 0.745 0.955 2.146) 2.464 3.354 ( 0.016 -1.546 -0.917) 1.797 3.416 ( -2.978 -4.156 0.467) 5.134 3.450 ( 1.211 -1.777 -1.018) 2.379 3.574 ( -1.973 0.116 -1.606) 2.547 3.895 ( 0.188 -0.640 4.575) 4.623 4.022 ( -0.178 2.851 -0.068) 2.857 4.153 ( -0.894 -1.436 7.125) 7.323 4.279 ( -2.273 0.104 5.139) 5.620 4.318 ( -3.261 0.021 4.311) 5.405 4.372 ( -0.178 2.429 4.837) 5.416 4.457 ( -1.034 0.569 5.395) 5.523 4.558 ( -0.321 1.180 -2.558) 2.835 4.639 ( -1.362 -0.203 -2.218) 2.611 4.844 ( 2.655 0.473 -0.109) 2.699 4.920 ( 1.683 -0.095 -0.959) 1.940 5.013 ( -0.503 -0.452 -0.408) 0.790 5.048 ( 0.568 -5.539 -1.419) 5.746 5.177 ( 0.164 -0.637 -6.127) 6.163 5.230 ( 5.107 0.189 -0.903) 5.190 5.354 ( -0.186 4.928 -3.664) 6.144 5.431 ( -3.220 1.096 -1.998) 3.945 5.505 ( -0.041 0.250 -2.425) 2.439 5.666 ( 1.114 -2.709 1.062) 3.116 5.848 ( 0.828 3.888 3.365) 5.209 ======================= Grid point 23 (18/78) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 0.769 -0.623 0.000) 0.990 0.802 ( 12.740 -11.923 0.000) 17.449 0.925 ( 9.651 -14.961 0.000) 17.804 1.388 ( 4.624 -5.215 0.000) 6.970 1.491 ( 8.929 -0.957 0.000) 8.980 1.598 ( 15.258 -18.707 0.000) 24.140 2.006 ( -3.860 2.736 -0.000) 4.731 2.121 ( -2.283 2.126 -0.000) 3.120 2.267 ( -2.945 3.871 -0.000) 4.864 2.300 ( -0.749 2.759 -0.000) 2.859 2.335 ( -3.832 4.707 -0.000) 6.069 2.381 ( -5.838 0.375 -0.000) 5.850 2.524 ( -2.156 1.293 -0.000) 2.514 2.612 ( -1.400 3.597 -0.000) 3.859 2.765 ( -2.962 1.047 -0.000) 3.141 2.847 ( 1.421 3.292 -0.000) 3.585 3.162 ( 3.611 -2.344 0.000) 4.305 3.253 ( 0.701 0.731 -0.000) 1.013 3.292 ( -0.441 -3.062 0.000) 3.094 3.382 ( -4.066 -2.669 -0.000) 4.863 3.433 ( 6.796 1.586 0.000) 6.978 3.546 ( 0.159 -1.581 0.000) 1.589 3.905 ( 0.929 -1.093 0.000) 1.434 4.091 ( -1.316 5.025 -0.000) 5.195 4.158 ( -0.904 -3.513 0.000) 3.627 4.342 ( 1.517 2.378 -0.000) 2.821 4.370 ( -6.375 0.164 -0.000) 6.377 4.429 ( 0.140 -0.470 0.000) 0.490 4.502 ( 0.465 1.017 -0.000) 1.118 4.564 ( -3.804 1.536 -0.000) 4.103 4.611 ( -0.775 1.407 -0.000) 1.607 4.826 ( 3.896 -1.298 0.000) 4.106 4.917 ( -0.174 -3.299 0.000) 3.303 4.967 ( -1.905 -0.037 -0.000) 1.905 5.043 ( 1.426 -0.862 0.000) 1.667 5.074 ( 1.599 -2.250 0.000) 2.761 5.240 ( 3.908 0.530 0.000) 3.944 5.376 ( -2.320 2.300 -0.000) 3.267 5.428 ( -2.545 1.073 -0.000) 2.762 5.494 ( 0.638 0.249 0.000) 0.685 5.634 ( 0.067 -2.457 0.000) 2.458 5.925 ( 0.476 2.909 -0.000) 2.947 ======================= Grid point 24 (19/78) ======================= q-point: (-0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 0.511 0.627 1.988) 2.146 0.716 ( 11.771 -13.720 6.216) 19.116 0.753 ( 14.539 -7.714 10.106) 19.314 1.300 ( 18.151 -7.844 6.303) 20.753 1.470 ( 3.290 -5.117 1.831) 6.353 1.499 ( 11.774 -1.110 4.449) 12.636 2.021 ( -2.058 1.234 -2.295) 3.321 2.157 ( -2.731 1.727 1.160) 3.433 2.300 ( -3.019 -0.415 0.034) 3.047 2.345 ( -2.864 4.699 1.372) 5.672 2.388 ( -4.804 -0.353 0.856) 4.893 2.440 ( -4.997 6.132 -0.165) 7.912 2.535 ( -3.065 -0.633 -0.160) 3.134 2.641 ( -0.158 4.048 -1.596) 4.354 2.787 ( -2.211 -1.711 1.888) 3.374 2.892 ( -1.835 0.581 2.324) 3.017 3.094 ( 2.708 -2.163 -2.629) 4.350 3.216 ( 4.121 -1.322 -3.140) 5.347 3.294 ( 0.218 -1.135 1.256) 1.707 3.328 ( -2.292 -2.643 -0.136) 3.502 3.493 ( 7.531 3.066 0.187) 8.133 3.551 ( 1.330 -0.375 4.307) 4.524 3.882 ( 0.747 -0.070 -2.038) 2.172 4.041 ( -1.223 -2.564 -4.681) 5.476 4.147 ( 1.263 1.484 -7.170) 7.430 4.292 ( -2.832 0.838 -6.068) 6.749 4.355 ( 1.704 1.542 -1.782) 2.908 4.442 ( -3.084 4.389 -3.437) 6.371 4.481 ( -1.989 1.399 -1.989) 3.141 4.594 ( -3.885 0.888 3.012) 4.995 4.669 ( -0.956 0.998 0.613) 1.512 4.819 ( 0.578 -5.089 5.306) 7.374 4.879 ( 1.232 0.399 -1.139) 1.725 4.933 ( 1.412 0.211 -3.645) 3.915 5.004 ( 2.355 -1.610 0.535) 2.903 5.135 ( -0.847 -1.051 6.403) 6.544 5.240 ( 3.335 -0.531 0.445) 3.406 5.442 ( -2.261 0.595 3.380) 4.110 5.452 ( -2.252 0.176 3.186) 3.906 5.502 ( 0.025 0.539 0.425) 0.687 5.602 ( -0.420 -1.348 -0.551) 1.515 5.926 ( -0.736 0.780 -3.025) 3.210 ======================= Grid point 26 (20/78) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -0.341 -0.471 0.385) 0.697 1.190 ( 2.554 4.150 3.158) 5.807 1.299 ( 4.565 3.537 4.598) 7.382 1.416 ( 0.927 0.357 -0.135) 1.002 1.616 ( 7.073 5.230 8.193) 12.022 1.812 ( -5.388 -0.819 -5.816) 7.971 1.986 ( -0.681 -2.297 -2.357) 3.361 2.099 ( -3.457 -4.344 -3.705) 6.674 2.215 ( -0.004 -0.990 -2.142) 2.360 2.384 ( -0.146 -0.424 -1.947) 1.998 2.405 ( -1.679 -0.092 2.402) 2.932 2.539 ( -0.590 -1.006 1.700) 2.061 2.648 ( -1.109 -2.288 -0.094) 2.545 2.677 ( 6.490 2.419 10.092) 12.240 2.799 ( 1.528 3.096 0.999) 3.594 2.984 ( 0.197 0.110 -5.405) 5.409 3.059 ( -4.948 -1.318 1.712) 5.399 3.160 ( 1.499 3.449 1.334) 3.991 3.219 ( -1.962 2.380 -2.708) 4.105 3.363 ( 4.172 -0.463 3.914) 5.740 3.538 ( -0.727 -2.357 -0.353) 2.492 3.618 ( -1.982 0.753 -1.412) 2.547 3.721 ( -2.304 -1.868 1.291) 3.235 3.876 ( 0.617 -1.681 0.465) 1.850 4.006 ( 1.096 0.531 1.406) 1.860 4.112 ( -0.493 -2.276 -0.945) 2.513 4.187 ( -3.526 -0.157 -0.489) 3.563 4.340 ( -1.335 -5.172 -2.592) 5.937 4.462 ( -1.561 0.954 2.039) 2.740 4.529 ( -0.913 -6.189 -1.944) 6.551 4.666 ( 0.682 4.925 -0.721) 5.024 4.764 ( 0.689 -1.063 0.722) 1.458 4.942 ( 0.393 3.125 0.924) 3.282 5.073 ( 2.414 -0.113 -1.351) 2.769 5.140 ( 1.672 2.662 0.194) 3.150 5.205 ( 1.323 0.721 1.269) 1.970 5.337 ( 1.690 0.624 0.899) 2.014 5.416 ( 1.432 1.870 -1.366) 2.723 5.468 ( -2.402 0.983 -2.427) 3.554 5.508 ( -0.560 0.971 0.201) 1.139 5.684 ( 3.992 -0.251 0.621) 4.048 5.747 ( -4.171 -2.347 -1.778) 5.106 ======================= Grid point 27 (21/78) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -0.359 -0.394 -0.009) 0.533 1.240 ( -0.324 4.061 -0.943) 4.182 1.392 ( 2.553 0.885 -0.181) 2.709 1.518 ( 0.249 8.094 4.741) 9.384 1.688 ( -2.537 1.417 -4.543) 5.393 1.800 ( 1.318 -2.153 1.999) 3.220 1.889 ( 1.650 -4.532 -2.431) 5.401 2.024 ( 0.363 2.016 0.788) 2.195 2.162 ( -0.211 -2.650 -1.794) 3.207 2.312 ( -0.808 -1.610 -3.838) 4.239 2.404 ( -1.454 -2.596 -0.713) 3.060 2.500 ( -0.231 -1.632 -2.547) 3.034 2.615 ( -1.739 0.373 -2.754) 3.279 2.783 ( 0.630 -0.190 -5.470) 5.510 2.841 ( 2.544 2.589 1.732) 4.022 2.960 ( 1.853 2.758 1.963) 3.859 3.091 ( -9.840 3.350 -0.070) 10.395 3.142 ( 2.067 -3.334 -1.221) 4.108 3.291 ( -0.497 4.207 2.238) 4.791 3.428 ( 2.861 -0.068 4.132) 5.027 3.534 ( 1.184 -3.480 4.852) 6.087 3.595 ( -0.934 -1.222 -0.706) 1.693 3.760 ( -2.783 -0.898 5.645) 6.357 3.828 ( -2.076 -3.839 1.245) 4.538 4.034 ( -0.021 -0.775 3.185) 3.278 4.098 ( -0.544 -1.956 3.168) 3.763 4.187 ( -2.234 -0.376 0.835) 2.414 4.271 ( 0.603 -2.096 1.444) 2.616 4.421 ( -2.150 -5.002 -0.677) 5.487 4.498 ( 0.284 0.018 1.863) 1.885 4.682 ( -1.145 1.814 -2.769) 3.503 4.810 ( 2.576 1.508 3.969) 4.966 4.969 ( 1.206 1.974 -2.911) 3.719 5.050 ( 1.577 0.995 -1.851) 2.628 5.168 ( -0.124 -0.426 0.587) 0.736 5.243 ( 0.895 5.811 -2.893) 6.553 5.337 ( 2.463 -0.447 -1.054) 2.715 5.418 ( 2.816 1.999 -3.702) 5.062 5.456 ( -2.113 1.257 -0.891) 2.615 5.521 ( -0.904 0.034 -0.694) 1.140 5.647 ( -0.083 -0.980 -1.969) 2.201 5.728 ( 1.692 -0.778 1.872) 2.641 ======================= Grid point 28 (22/78) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.303 -0.407 -0.359) 0.622 1.298 ( 1.050 5.210 -1.146) 5.437 1.396 ( 1.860 0.617 -0.166) 1.967 1.551 ( -0.027 -2.958 -7.027) 7.624 1.627 ( -3.300 -5.787 -2.485) 7.110 1.754 ( 0.253 2.327 0.356) 2.368 1.891 ( 0.909 4.433 1.520) 4.774 2.105 ( 0.510 -3.463 1.606) 3.851 2.147 ( 3.962 5.231 3.227) 7.313 2.246 ( -1.808 -0.929 -1.713) 2.659 2.342 ( -1.949 -0.568 -3.636) 4.164 2.437 ( 0.188 -1.840 -2.335) 2.979 2.566 ( 1.706 -0.010 -5.079) 5.358 2.696 ( -3.311 -0.975 -2.929) 4.526 2.844 ( 1.266 0.384 -2.775) 3.074 3.005 ( 2.949 -8.221 -1.369) 8.841 3.079 ( 0.808 3.394 0.744) 3.567 3.120 ( -9.365 2.627 -1.550) 9.849 3.338 ( 0.389 -0.860 0.026) 0.944 3.464 ( -1.297 0.495 0.013) 1.388 3.516 ( 0.977 -1.842 -1.889) 2.813 3.565 ( -0.574 -2.831 1.933) 3.476 3.820 ( -0.406 -2.089 8.198) 8.470 3.920 ( -0.455 1.534 10.231) 10.355 4.053 ( -2.196 -1.293 0.434) 2.585 4.140 ( -1.820 0.678 5.477) 5.811 4.241 ( 0.867 -0.644 6.991) 7.074 4.290 ( 0.136 -1.194 3.119) 3.342 4.385 ( -2.039 -1.070 2.715) 3.560 4.529 ( 1.271 1.031 1.501) 2.220 4.661 ( -2.232 -0.408 -1.534) 2.739 4.880 ( 3.633 0.874 2.412) 4.447 4.933 ( 1.383 1.159 -4.412) 4.767 5.038 ( 0.365 1.895 -3.307) 3.829 5.149 ( -0.569 -0.036 -1.917) 2.000 5.257 ( 1.185 1.781 -4.065) 4.594 5.314 ( 1.649 1.671 -2.838) 3.683 5.374 ( 0.599 -0.856 -3.161) 3.329 5.422 ( -0.223 -2.295 -3.192) 3.938 5.500 ( -0.439 1.854 -2.678) 3.286 5.659 ( -0.750 2.879 0.803) 3.082 5.761 ( 3.316 -0.744 4.047) 5.285 ======================= Grid point 30 (23/78) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( 0.023 -0.502 -0.356) 0.616 1.286 ( 6.322 -4.767 -3.961) 8.853 1.356 ( 4.886 -6.483 -2.024) 8.367 1.451 ( 1.168 0.757 -0.317) 1.428 1.514 ( -4.591 -0.640 -2.341) 5.193 1.820 ( -1.447 3.397 1.772) 4.096 1.947 ( -0.567 3.099 -2.215) 3.851 2.144 ( -1.818 1.957 2.658) 3.768 2.173 ( 2.068 0.036 0.127) 2.072 2.263 ( -1.462 0.344 0.175) 1.512 2.311 ( 0.650 0.987 -0.756) 1.403 2.401 ( 0.319 -0.034 -1.480) 1.514 2.473 ( 1.601 -1.689 -4.227) 4.825 2.693 ( -2.638 0.432 1.345) 2.992 2.759 ( 4.900 -12.111 -2.285) 13.263 2.816 ( 3.068 -1.972 -4.007) 5.418 3.125 ( -7.856 5.561 -2.307) 9.897 3.180 ( 1.134 1.967 2.453) 3.342 3.329 ( -2.295 -0.333 1.403) 2.710 3.398 ( -2.499 -1.666 -4.251) 5.205 3.512 ( 1.867 0.144 -0.024) 1.872 3.550 ( -0.687 -1.531 0.188) 1.688 3.912 ( 1.014 -0.719 6.343) 6.463 4.001 ( 0.078 0.008 -0.757) 0.761 4.107 ( -4.857 1.036 5.595) 7.481 4.229 ( 0.077 1.119 4.811) 4.940 4.312 ( -0.737 -0.542 4.607) 4.697 4.356 ( 0.115 0.076 6.827) 6.828 4.453 ( 0.311 0.102 6.151) 6.160 4.560 ( 1.714 0.864 -0.368) 1.955 4.623 ( -2.387 -1.198 -2.248) 3.491 4.868 ( 1.539 -0.149 -2.485) 2.927 4.914 ( 0.794 2.001 -2.949) 3.651 5.023 ( 0.404 0.391 0.262) 0.621 5.115 ( 0.110 -1.693 -2.723) 3.208 5.194 ( 1.433 -0.804 -4.167) 4.479 5.294 ( 1.530 0.682 -2.586) 3.080 5.311 ( 0.980 0.066 -2.638) 2.815 5.373 ( -1.922 0.510 -2.111) 2.900 5.490 ( -0.047 1.221 -1.624) 2.032 5.699 ( -0.621 -0.269 0.854) 1.089 5.823 ( 2.416 1.966 3.231) 4.488 ======================= Grid point 31 (24/78) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.535 -0.508 0.000) 0.738 1.130 ( 10.661 -9.538 0.000) 14.305 1.220 ( 5.911 -10.288 0.000) 11.865 1.426 ( -0.349 -1.541 0.000) 1.580 1.562 ( 2.271 3.875 -0.000) 4.491 1.876 ( -5.628 2.329 -0.000) 6.091 1.967 ( 1.784 1.720 0.000) 2.478 2.151 ( -2.606 -3.606 0.000) 4.449 2.191 ( -0.188 0.263 -0.000) 0.323 2.248 ( 2.071 -1.963 0.000) 2.853 2.301 ( 6.279 -0.058 0.000) 6.280 2.369 ( 0.892 -1.391 0.000) 1.652 2.454 ( -3.062 1.444 -0.000) 3.385 2.583 ( 2.729 -3.624 0.000) 4.537 2.712 ( -2.593 -0.350 -0.000) 2.617 2.822 ( 1.418 4.302 -0.000) 4.530 3.191 ( -3.551 4.916 -0.000) 6.064 3.215 ( -0.117 -0.134 0.000) 0.177 3.324 ( -0.144 -2.065 0.000) 2.070 3.351 ( -3.071 -0.503 -0.000) 3.112 3.507 ( 3.953 -0.116 0.000) 3.954 3.542 ( -0.687 0.626 -0.000) 0.930 3.947 ( 1.769 -1.814 0.000) 2.534 4.008 ( -0.690 3.624 -0.000) 3.689 4.152 ( -4.213 -0.004 -0.000) 4.213 4.293 ( -1.115 2.511 -0.000) 2.747 4.333 ( -0.602 -2.728 0.000) 2.794 4.444 ( 0.257 1.259 -0.000) 1.285 4.505 ( -0.041 -0.862 0.000) 0.863 4.535 ( 0.687 -0.920 0.000) 1.148 4.585 ( -0.468 0.704 -0.000) 0.846 4.867 ( -0.731 0.762 -0.000) 1.056 4.900 ( 0.779 1.808 -0.000) 1.969 5.013 ( 0.647 -5.432 0.000) 5.471 5.065 ( -1.462 -0.436 -0.000) 1.526 5.131 ( 3.521 -1.847 0.000) 3.976 5.290 ( 3.043 1.445 0.000) 3.369 5.314 ( -0.983 1.670 -0.000) 1.938 5.365 ( -2.692 1.330 -0.000) 3.002 5.493 ( -0.178 0.583 -0.000) 0.610 5.675 ( -0.520 -3.322 0.000) 3.362 5.887 ( 0.475 2.968 -0.000) 3.006 ======================= Grid point 32 (25/78) ======================= q-point: (-0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.440 ( 0.821 -0.013 0.711) 1.086 1.039 ( 10.131 -9.714 5.171) 14.958 1.087 ( 10.990 -10.152 4.662) 15.671 1.407 ( 0.960 -0.967 -0.309) 1.397 1.571 ( 3.298 -3.179 0.362) 4.595 1.883 ( 1.520 -2.414 2.023) 3.497 1.970 ( 4.738 -1.423 1.408) 5.143 2.104 ( 2.000 -0.809 1.763) 2.786 2.222 ( -2.282 3.764 0.229) 4.408 2.268 ( -4.479 -0.952 -1.419) 4.794 2.302 ( -2.829 1.589 1.644) 3.638 2.363 ( 4.466 0.945 2.709) 5.308 2.499 ( -1.880 1.228 1.334) 2.612 2.587 ( 0.739 3.438 -1.528) 3.834 2.731 ( -3.697 0.753 2.390) 4.466 2.892 ( 1.549 1.909 2.786) 3.716 3.141 ( -2.403 -3.290 -4.126) 5.799 3.234 ( -1.298 -0.208 -0.538) 1.421 3.329 ( 1.146 -1.175 1.638) 2.319 3.350 ( 1.327 0.033 0.023) 1.328 3.522 ( 4.385 3.995 0.439) 5.948 3.570 ( 0.721 0.243 2.022) 2.160 3.900 ( 1.401 -0.282 -3.928) 4.180 4.054 ( -0.300 0.945 -1.822) 2.074 4.121 ( -2.462 0.929 -4.058) 4.837 4.210 ( -3.126 -0.339 -7.366) 8.009 4.350 ( 1.115 3.543 -2.152) 4.293 4.397 ( -0.111 0.838 -4.034) 4.122 4.431 ( -1.615 0.377 -7.139) 7.329 4.546 ( -1.656 -0.785 2.217) 2.877 4.643 ( -0.166 1.688 1.580) 2.318 4.871 ( -0.027 0.241 0.059) 0.249 4.922 ( 1.039 -4.689 3.585) 5.993 4.982 ( 1.387 -3.151 1.220) 3.653 5.020 ( 0.774 1.446 -0.229) 1.656 5.160 ( 1.028 -2.108 4.721) 5.271 5.297 ( 2.785 -1.184 0.880) 3.151 5.371 ( -4.418 0.914 5.483) 7.101 5.416 ( -0.695 2.970 1.289) 3.311 5.500 ( -0.617 -0.459 0.739) 1.067 5.623 ( -0.570 -2.638 -0.606) 2.767 5.897 ( -0.947 1.606 -3.212) 3.714 ======================= Grid point 33 (26/78) ======================= q-point: (-0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 0.213 0.469 1.033) 1.154 0.963 ( 9.433 -8.410 6.539) 14.229 1.126 ( 13.878 -2.965 11.342) 18.167 1.391 ( 1.422 -0.608 -0.111) 1.551 1.506 ( 1.934 -4.321 -0.574) 4.768 1.931 ( 4.923 -0.032 4.957) 6.986 1.977 ( 6.308 -1.504 4.092) 7.668 2.115 ( -4.192 0.341 -1.229) 4.382 2.223 ( -2.570 -0.415 -0.635) 2.679 2.308 ( -1.685 5.522 0.657) 5.811 2.346 ( -3.882 -1.008 2.533) 4.743 2.446 ( 1.781 2.527 3.665) 4.795 2.508 ( -1.230 -1.179 1.363) 2.182 2.635 ( 1.630 4.674 -0.563) 4.982 2.780 ( -3.251 -1.813 4.163) 5.584 2.919 ( -0.421 -2.965 2.067) 3.639 3.071 ( -0.613 0.903 -1.678) 2.002 3.204 ( -0.058 -0.745 -2.104) 2.233 3.280 ( 1.290 -1.601 -2.972) 3.614 3.361 ( 2.993 -0.755 0.982) 3.239 3.569 ( 3.248 0.167 -0.746) 3.336 3.634 ( 1.304 2.823 3.304) 4.537 3.833 ( -0.187 0.986 -5.458) 5.549 3.974 ( 0.296 0.423 -9.395) 9.409 4.018 ( 0.044 -2.209 -3.865) 4.452 4.191 ( -1.688 2.181 -3.848) 4.735 4.297 ( -2.983 0.075 -4.807) 5.658 4.365 ( -1.682 2.264 -2.628) 3.855 4.450 ( 0.658 6.927 -0.023) 6.958 4.559 ( -3.139 -0.538 -1.094) 3.367 4.653 ( -0.661 -0.152 0.099) 0.685 4.844 ( -0.081 -1.742 -2.270) 2.863 4.900 ( 0.794 -4.563 2.599) 5.311 4.983 ( 1.622 -0.521 4.619) 4.923 5.071 ( 5.004 2.055 1.438) 5.597 5.183 ( -1.342 -2.199 2.860) 3.849 5.299 ( 1.915 -1.602 2.273) 3.376 5.447 ( -3.485 -1.500 2.209) 4.390 5.459 ( -1.784 1.109 2.205) 3.046 5.506 ( -0.751 0.119 -0.026) 0.761 5.599 ( 0.841 0.120 0.917) 1.250 5.857 ( -2.248 0.016 -3.322) 4.011 ======================= Grid point 36 (27/78) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -0.273 -0.316 -0.284) 0.505 1.150 ( -4.823 3.606 -4.320) 7.411 1.380 ( -2.714 2.954 0.028) 4.011 1.415 ( -0.029 3.033 -1.379) 3.331 1.561 ( -7.980 1.564 -5.104) 9.601 1.867 ( 4.850 -0.044 6.359) 7.998 1.995 ( 3.629 -0.625 0.916) 3.795 2.055 ( 2.821 -2.374 -2.188) 4.288 2.205 ( 2.155 -3.542 -0.659) 4.198 2.339 ( 0.883 -1.007 -3.360) 3.617 2.395 ( -2.159 0.804 -0.978) 2.503 2.522 ( 0.808 -0.488 -3.408) 3.536 2.584 ( -4.359 -1.633 -2.880) 5.474 2.722 ( -4.977 3.059 -5.704) 8.165 2.818 ( -1.865 2.642 -2.096) 3.854 2.938 ( -0.214 -0.922 -2.020) 2.230 3.024 ( 1.977 -1.318 2.698) 3.595 3.182 ( -0.486 0.356 0.994) 1.162 3.223 ( 1.525 3.495 3.580) 5.230 3.422 ( -3.315 0.572 0.807) 3.459 3.570 ( 0.428 0.041 1.695) 1.749 3.616 ( 0.901 -1.790 5.448) 5.805 3.758 ( 0.742 -0.695 4.057) 4.183 3.863 ( -1.370 -3.586 2.045) 4.350 4.023 ( -2.065 0.505 1.494) 2.599 4.146 ( 0.723 -1.178 0.339) 1.423 4.175 ( 2.185 -0.648 4.903) 5.407 4.322 ( 1.398 -2.888 -0.151) 3.212 4.469 ( -1.127 -3.103 0.427) 3.328 4.509 ( -0.223 -2.759 1.485) 3.142 4.657 ( 0.703 1.514 -1.511) 2.252 4.806 ( 0.379 1.503 2.984) 3.362 4.935 ( 0.192 3.848 -2.007) 4.344 5.057 ( 0.074 0.382 -3.613) 3.634 5.142 ( -2.584 -0.650 1.201) 2.923 5.209 ( 0.697 1.814 -3.387) 3.905 5.353 ( -0.714 2.273 -2.003) 3.113 5.415 ( 2.980 1.569 -0.705) 3.441 5.443 ( 1.755 -0.163 -0.281) 1.784 5.501 ( -0.553 0.933 0.023) 1.085 5.654 ( -2.299 -2.289 -2.862) 4.326 5.773 ( 3.330 0.295 2.563) 4.213 ======================= Grid point 37 (28/78) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -0.604 -0.283 -0.543) 0.860 1.183 ( -3.987 7.545 -2.736) 8.961 1.354 ( -8.049 3.274 -5.597) 10.336 1.440 ( -4.209 2.446 -2.756) 5.594 1.605 ( -1.452 5.458 0.159) 5.650 1.838 ( 3.807 -6.386 -1.129) 7.520 1.946 ( 4.764 -3.723 1.185) 6.161 2.123 ( 3.517 5.513 3.462) 7.400 2.171 ( 1.893 -2.931 1.611) 3.844 2.265 ( 1.307 -1.739 -2.253) 3.132 2.331 ( -1.248 -0.887 -6.485) 6.664 2.473 ( 0.955 0.059 -2.874) 3.029 2.550 ( -4.593 -1.202 -0.433) 4.767 2.669 ( -6.270 2.415 -6.825) 9.578 2.759 ( -4.880 -0.667 -3.410) 5.990 2.953 ( -0.735 0.083 -3.026) 3.115 3.042 ( 2.739 2.402 3.050) 4.751 3.191 ( 2.633 -1.379 1.291) 3.240 3.322 ( -0.720 1.886 2.488) 3.204 3.422 ( -3.692 0.253 -1.572) 4.021 3.575 ( -0.073 -3.563 -1.554) 3.888 3.596 ( -0.804 -2.781 0.257) 2.906 3.824 ( -1.117 -0.777 8.414) 8.524 3.933 ( 2.462 -0.968 10.261) 10.596 4.078 ( -1.193 0.154 0.286) 1.237 4.107 ( 0.748 -1.962 3.999) 4.517 4.271 ( 1.146 -0.609 8.456) 8.555 4.319 ( 2.135 -0.737 2.210) 3.160 4.388 ( -2.501 -4.497 1.264) 5.299 4.530 ( 1.162 0.549 0.942) 1.593 4.648 ( -0.291 -0.374 -0.427) 0.638 4.875 ( 0.112 2.246 0.967) 2.448 4.956 ( 1.872 2.068 -0.842) 2.914 5.006 ( 0.346 2.297 -5.334) 5.818 5.113 ( -4.358 -0.937 -3.146) 5.456 5.214 ( 0.159 3.513 -2.280) 4.191 5.342 ( 1.265 1.384 -3.087) 3.611 5.390 ( 1.786 -0.312 -3.634) 4.061 5.431 ( 0.813 -0.462 -2.090) 2.290 5.501 ( 0.711 -0.102 -1.240) 1.433 5.616 ( -0.564 1.375 -0.211) 1.501 5.816 ( 2.729 -0.677 3.922) 4.826 ======================= Grid point 38 (29/78) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.451 ( -0.491 -0.034 -0.398) 0.633 1.278 ( -2.539 9.173 -1.245) 9.599 1.334 ( -8.342 4.097 -4.954) 10.532 1.431 ( -0.283 0.740 -1.379) 1.590 1.581 ( -0.502 -7.915 -1.069) 8.002 1.800 ( 3.779 1.405 0.797) 4.110 1.939 ( 3.365 -0.324 1.056) 3.542 2.131 ( 1.158 -1.129 -1.651) 2.311 2.200 ( 1.415 0.195 0.205) 1.443 2.249 ( -2.179 0.210 -1.078) 2.440 2.293 ( 2.642 1.728 2.925) 4.303 2.420 ( 1.224 -1.828 -2.527) 3.350 2.509 ( -3.148 -1.111 -3.155) 4.593 2.642 ( -0.606 3.361 -1.077) 3.581 2.753 ( -10.086 3.654 -1.513) 10.834 2.874 ( -4.191 -0.944 -3.974) 5.852 3.085 ( 7.731 -5.194 -0.513) 9.328 3.193 ( 1.844 -0.615 3.731) 4.206 3.324 ( -0.385 -0.889 -0.808) 1.262 3.381 ( -2.135 -0.265 -3.841) 4.403 3.520 ( 0.072 -0.517 0.809) 0.963 3.569 ( -1.411 -1.932 -0.802) 2.523 3.927 ( -1.350 -0.278 6.145) 6.297 4.017 ( 0.446 -2.013 -1.552) 2.581 4.062 ( 1.451 -0.078 6.266) 6.432 4.227 ( 0.556 1.563 6.915) 7.111 4.310 ( -0.465 -1.531 2.260) 2.769 4.368 ( 0.455 -1.245 6.653) 6.784 4.445 ( -0.140 1.357 6.497) 6.639 4.556 ( 0.696 2.073 -0.295) 2.206 4.620 ( -0.873 -1.939 -1.748) 2.752 4.871 ( 0.132 0.730 -3.590) 3.666 4.934 ( 1.860 -0.909 -2.540) 3.276 5.014 ( 0.762 1.361 0.407) 1.612 5.075 ( -2.072 4.186 -3.644) 5.924 5.208 ( -1.760 0.275 -2.838) 3.350 5.302 ( 2.533 -0.143 -3.349) 4.201 5.350 ( -0.027 -0.182 -1.931) 1.940 5.355 ( -0.658 -2.558 -2.464) 3.612 5.488 ( 1.338 0.282 -0.951) 1.666 5.664 ( -0.028 3.332 0.723) 3.410 5.855 ( 1.794 -1.279 3.050) 3.763 ======================= Grid point 39 (30/78) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 0.000 -0.000 0.000) 0.000 1.321 ( 0.000 -0.000 0.000) 0.000 1.398 ( -0.000 0.000 -0.000) 0.000 1.420 ( 0.000 -0.000 0.000) 0.000 1.457 ( 0.000 -0.000 0.000) 0.000 1.820 ( 0.000 -0.000 0.000) 0.000 1.947 ( 0.000 -0.000 0.000) 0.000 2.109 ( 0.000 -0.000 0.000) 0.000 2.195 ( 0.000 -0.000 0.000) 0.000 2.284 ( -0.000 0.000 -0.000) 0.000 2.303 ( 0.000 -0.000 0.000) 0.000 2.385 ( 0.000 -0.000 0.000) 0.000 2.470 ( 0.000 -0.000 0.000) 0.000 2.685 ( 0.000 0.000 0.000) 0.000 2.757 ( 0.000 -0.000 0.000) 0.000 2.900 ( -0.000 0.000 -0.000) 0.000 2.952 ( 0.000 -0.000 0.000) 0.000 3.222 ( 0.000 -0.000 0.000) 0.000 3.330 ( 0.000 -0.000 0.000) 0.000 3.342 ( 0.000 0.000 0.000) 0.000 3.521 ( 0.000 -0.000 0.000) 0.000 3.548 ( 0.000 -0.000 0.000) 0.000 3.977 ( 0.000 -0.000 0.000) 0.000 3.986 ( 0.000 -0.000 0.000) 0.000 4.100 ( 0.000 -0.000 0.000) 0.000 4.264 ( 0.000 -0.000 0.000) 0.000 4.384 ( 0.000 0.000 -0.000) 0.000 4.403 ( 0.000 -0.000 0.000) 0.000 4.520 ( 0.000 -0.000 0.000) 0.000 4.556 ( 0.000 -0.000 0.000) 0.000 4.577 ( -0.000 -0.000 0.000) 0.000 4.842 ( 0.000 -0.000 0.000) 0.000 4.898 ( 0.000 -0.000 0.000) 0.000 5.038 ( 0.000 -0.000 0.000) 0.000 5.088 ( 0.000 -0.000 0.000) 0.000 5.175 ( 0.000 -0.000 0.000) 0.000 5.275 ( 0.000 -0.000 0.000) 0.000 5.300 ( 0.000 -0.000 0.000) 0.000 5.348 ( 0.000 -0.000 0.000) 0.000 5.483 ( 0.000 -0.000 0.000) 0.000 5.699 ( 0.000 -0.000 0.000) 0.000 5.865 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 78 (31/78) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( -0.416 -0.039 1.288) 1.354 1.013 ( 8.988 10.733 10.556) 17.534 1.026 ( 12.561 7.538 6.698) 16.108 1.388 ( 2.087 0.724 0.018) 2.209 1.517 ( 1.944 5.495 1.288) 5.969 1.831 ( 12.112 13.319 13.185) 22.315 1.967 ( 0.387 -1.449 -2.222) 2.680 2.136 ( -2.841 -2.495 1.361) 4.019 2.257 ( -5.621 -3.610 -1.904) 6.946 2.291 ( -1.139 -2.150 -0.649) 2.518 2.391 ( -1.759 -3.001 1.145) 3.662 2.419 ( -1.832 -4.162 5.009) 6.766 2.533 ( -3.818 0.971 0.125) 3.941 2.568 ( 0.467 -2.087 0.177) 2.146 2.806 ( -2.835 -1.117 1.754) 3.516 2.934 ( -1.302 0.823 5.769) 5.971 3.109 ( 4.201 -1.227 -2.548) 5.065 3.180 ( 0.485 4.060 -2.912) 5.019 3.309 ( 2.637 0.085 -2.761) 3.819 3.363 ( 1.654 0.594 -0.608) 1.860 3.485 ( -0.969 2.530 3.371) 4.325 3.614 ( -0.566 -0.832 3.401) 3.546 3.823 ( -1.186 -0.793 -5.793) 5.966 3.973 ( 1.094 0.358 -8.088) 8.170 4.056 ( 2.172 1.156 -5.635) 6.149 4.178 ( -2.940 -2.414 -4.040) 5.549 4.305 ( -1.792 0.781 -2.713) 3.344 4.348 ( -3.312 -4.975 -3.384) 6.868 4.422 ( -1.564 -3.878 -0.986) 4.296 4.599 ( -2.171 -2.361 -1.471) 3.528 4.657 ( -0.169 -1.245 0.537) 1.366 4.843 ( -0.557 2.273 -1.548) 2.806 4.921 ( 1.002 4.948 0.976) 5.142 4.981 ( 5.839 0.199 4.159) 7.171 5.046 ( 1.436 -0.405 2.221) 2.675 5.221 ( 1.411 0.509 1.613) 2.203 5.258 ( 0.029 3.627 3.344) 4.933 5.437 ( -1.515 -0.101 0.916) 1.774 5.494 ( -2.059 -0.443 1.943) 2.865 5.531 ( 2.112 -1.808 1.925) 3.382 5.623 ( 1.985 -0.320 -0.106) 2.013 5.843 ( -3.728 -0.278 -3.557) 5.160 ======================= Grid point 79 (32/78) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( -0.325 0.139 0.613) 0.708 1.179 ( 8.341 4.009 4.845) 10.446 1.330 ( 4.595 9.158 7.744) 12.844 1.411 ( 1.324 3.481 2.248) 4.350 1.587 ( 7.315 1.680 0.490) 7.522 1.862 ( -3.930 -2.833 -2.938) 5.665 2.000 ( -4.804 -1.342 -1.409) 5.184 2.122 ( 0.821 -3.135 -2.684) 4.208 2.200 ( -3.001 -4.988 -1.652) 6.051 2.294 ( -1.843 0.774 3.385) 3.931 2.393 ( -1.909 -0.673 1.218) 2.362 2.502 ( 0.256 1.407 5.041) 5.240 2.561 ( 2.619 1.403 3.574) 4.648 2.624 ( 1.708 7.799 8.044) 11.333 2.844 ( -2.518 -0.840 5.113) 5.761 2.956 ( 1.373 -1.859 -3.574) 4.256 3.072 ( 3.014 -1.995 2.641) 4.477 3.193 ( 1.644 0.830 -2.425) 3.045 3.274 ( 2.036 0.560 -1.049) 2.358 3.373 ( 0.600 3.108 -1.550) 3.525 3.542 ( -1.729 2.080 -1.253) 2.981 3.612 ( -1.811 -2.651 -2.057) 3.814 3.741 ( -3.118 -0.278 -1.562) 3.498 3.839 ( -0.734 -2.697 -6.755) 7.310 4.015 ( 1.910 1.258 -1.629) 2.808 4.129 ( -2.582 0.018 -1.494) 2.984 4.205 ( -3.113 -5.624 -3.929) 7.534 4.293 ( -2.375 0.461 -2.765) 3.674 4.384 ( -4.097 -1.425 1.891) 4.732 4.520 ( 0.056 -1.594 -3.491) 3.838 4.675 ( 0.639 -0.281 3.022) 3.102 4.834 ( 1.282 0.999 -3.528) 3.884 4.989 ( 2.336 0.737 2.542) 3.530 5.046 ( 0.468 2.989 -0.172) 3.030 5.088 ( 2.311 1.229 3.382) 4.276 5.259 ( 2.942 0.435 2.806) 4.089 5.348 ( 1.206 3.732 1.536) 4.212 5.453 ( -1.322 -0.378 1.310) 1.899 5.479 ( 0.042 -3.121 -0.630) 3.184 5.527 ( 1.934 -0.904 0.571) 2.210 5.619 ( 1.255 0.239 0.706) 1.459 5.785 ( -3.220 -1.107 -3.231) 4.694 ======================= Grid point 80 (33/78) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( -0.191 -0.020 -0.110) 0.221 1.260 ( 4.924 0.057 1.894) 5.277 1.410 ( 0.836 1.478 0.457) 1.759 1.488 ( 8.921 -4.261 -3.616) 10.527 1.685 ( 2.267 8.472 6.452) 10.888 1.764 ( -2.530 -4.340 -4.778) 6.933 1.961 ( -1.035 0.090 -0.847) 1.340 2.037 ( -1.809 -3.559 0.286) 4.002 2.170 ( -3.316 1.522 1.477) 3.937 2.318 ( -4.786 1.184 -0.213) 4.935 2.387 ( -1.803 -0.283 -0.412) 1.871 2.510 ( -2.495 -0.226 -0.582) 2.572 2.625 ( 2.243 0.940 1.016) 2.635 2.824 ( 3.435 -2.079 -5.258) 6.616 2.877 ( 1.341 -4.440 1.192) 4.788 2.936 ( -0.837 6.240 0.840) 6.352 3.031 ( 5.865 -0.640 1.889) 6.195 3.197 ( 0.864 0.928 3.352) 3.584 3.277 ( 5.089 -1.337 0.088) 5.262 3.392 ( -1.233 -0.062 -1.539) 1.973 3.483 ( -4.088 -0.208 -3.280) 5.245 3.582 ( -0.047 1.456 1.154) 1.859 3.700 ( -1.096 -1.486 -1.698) 2.509 3.825 ( -4.401 1.107 3.291) 5.606 4.017 ( -0.255 -0.415 0.175) 0.517 4.078 ( -3.977 -0.991 -1.294) 4.298 4.154 ( 0.291 0.568 0.985) 1.174 4.260 ( -3.918 -0.185 -1.020) 4.053 4.410 ( -5.613 0.662 0.741) 5.700 4.479 ( 1.156 0.322 -0.306) 1.238 4.725 ( 2.886 0.188 3.563) 4.589 4.777 ( 0.359 -0.979 -3.621) 3.768 4.999 ( 3.098 -0.885 -0.731) 3.304 5.080 ( -1.458 1.197 0.692) 2.010 5.141 ( 2.190 1.606 0.115) 2.718 5.287 ( 4.147 -1.426 0.826) 4.463 5.384 ( 0.839 -2.837 -0.580) 3.015 5.420 ( 0.898 1.603 -1.553) 2.406 5.474 ( -0.054 0.958 0.407) 1.042 5.530 ( 2.953 -0.159 1.968) 3.552 5.655 ( -1.632 2.224 1.550) 3.164 5.720 ( -2.075 -1.946 -2.666) 3.899 ======================= Grid point 82 (34/78) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( -0.127 -0.049 -0.733) 0.746 1.222 ( 5.470 -5.378 -3.061) 8.259 1.294 ( 7.989 -8.757 -7.926) 14.260 1.416 ( -0.168 -1.841 0.130) 1.853 1.601 ( 5.972 -3.871 -5.737) 9.141 1.863 ( -2.336 3.947 3.769) 5.937 1.992 ( -1.750 -0.209 2.876) 3.373 2.073 ( -2.907 5.840 2.356) 6.936 2.239 ( -1.343 2.181 2.461) 3.552 2.311 ( -3.334 0.803 -5.025) 6.084 2.387 ( -2.352 0.005 0.015) 2.352 2.500 ( -0.934 1.780 -2.339) 3.084 2.557 ( 6.538 -7.684 -12.520) 16.079 2.613 ( -0.105 -2.779 -1.534) 3.176 2.806 ( 0.930 1.397 -3.750) 4.109 2.974 ( -1.938 2.415 -1.906) 3.636 3.100 ( 3.032 0.506 1.324) 3.347 3.205 ( 2.179 -4.137 -0.877) 4.758 3.282 ( 0.269 0.396 3.887) 3.917 3.362 ( 1.915 -2.702 2.360) 4.066 3.516 ( -1.471 0.593 0.954) 1.851 3.616 ( -2.051 2.244 -0.634) 3.106 3.716 ( -1.451 1.507 3.918) 4.442 3.875 ( -2.014 -0.112 5.175) 5.554 4.034 ( 0.752 -1.792 3.043) 3.610 4.104 ( -2.097 1.294 2.575) 3.564 4.204 ( -0.359 3.392 3.257) 4.717 4.279 ( -5.135 2.110 1.372) 5.719 4.410 ( -4.085 0.649 -1.015) 4.259 4.522 ( -0.802 1.738 3.362) 3.869 4.695 ( 0.126 -1.333 -3.050) 3.331 4.798 ( 3.024 0.601 3.585) 4.729 4.960 ( 3.219 -0.899 -2.334) 4.077 5.081 ( -0.472 -2.485 0.304) 2.548 5.116 ( -0.308 -2.137 -3.506) 4.118 5.247 ( 5.019 -0.953 -1.728) 5.393 5.324 ( 1.390 -2.059 -2.319) 3.399 5.429 ( 0.275 1.938 -1.393) 2.402 5.488 ( -0.693 1.861 -1.297) 2.372 5.561 ( 1.608 -2.004 2.560) 3.627 5.658 ( -0.891 -1.471 -1.892) 2.557 5.734 ( -1.429 4.320 2.766) 5.325 ======================= Grid point 85 (35/78) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 2.331 -0.776 0.000) 2.457 0.543 ( 18.594 1.959 0.000) 18.697 0.610 ( 17.066 1.543 0.000) 17.136 1.147 ( 32.689 -1.689 0.000) 32.733 1.430 ( 0.513 -0.621 0.000) 0.806 1.483 ( 5.674 0.597 0.000) 5.705 2.047 ( -2.167 0.189 -0.000) 2.175 2.160 ( -2.280 -0.114 -0.000) 2.283 2.293 ( -2.766 0.399 -0.000) 2.795 2.357 ( -4.855 -2.349 -0.000) 5.394 2.405 ( -0.907 3.980 -0.000) 4.082 2.491 ( -8.329 -2.332 -0.000) 8.650 2.536 ( -2.507 0.839 -0.000) 2.644 2.667 ( -1.447 -0.197 -0.000) 1.461 2.763 ( 0.015 -0.378 0.000) 0.378 2.870 ( -5.590 -0.586 -0.000) 5.620 3.101 ( 2.861 -0.166 0.000) 2.865 3.238 ( 4.940 -1.003 0.000) 5.040 3.265 ( 1.416 2.291 -0.000) 2.693 3.299 ( -1.588 -1.330 -0.000) 2.071 3.492 ( 3.129 -1.962 0.000) 3.693 3.552 ( 5.972 1.932 0.000) 6.277 3.896 ( 1.239 0.081 0.000) 1.242 4.050 ( -2.536 0.527 -0.000) 2.590 4.241 ( 1.955 -0.400 0.000) 1.996 4.333 ( -0.641 -1.499 0.000) 1.631 4.387 ( -1.807 1.908 -0.000) 2.628 4.453 ( -0.280 -2.034 0.000) 2.053 4.603 ( -1.927 0.832 -0.000) 2.099 4.616 ( -2.454 9.347 -0.000) 9.663 4.663 ( -3.302 -3.763 0.000) 5.006 4.674 ( 0.905 -2.800 0.000) 2.943 4.918 ( 0.639 3.765 -0.000) 3.819 4.963 ( 7.237 -2.082 0.000) 7.530 5.016 ( -2.011 -0.059 -0.000) 2.012 5.034 ( -0.789 -0.646 -0.000) 1.020 5.220 ( 1.892 -1.360 0.000) 2.330 5.385 ( -4.865 0.482 -0.000) 4.888 5.457 ( 0.265 0.823 -0.000) 0.865 5.499 ( -0.328 -0.691 0.000) 0.765 5.600 ( 0.493 0.506 -0.000) 0.707 5.940 ( -1.911 -1.821 -0.000) 2.639 ======================= Grid point 88 (36/78) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( -0.022 -0.008 0.177) 0.178 1.309 ( 3.907 4.586 0.716) 6.067 1.403 ( 2.123 0.233 -0.137) 2.141 1.550 ( 3.949 7.867 6.567) 10.982 1.691 ( -0.603 -3.811 1.323) 4.079 1.783 ( 3.021 -0.706 -3.164) 4.431 1.902 ( -3.388 -0.139 -2.711) 4.342 2.070 ( -3.391 4.216 0.124) 5.412 2.137 ( 1.359 -5.475 -3.689) 6.740 2.276 ( -3.877 -4.196 0.981) 5.797 2.370 ( -2.234 -2.042 0.865) 3.148 2.484 ( -2.236 -1.987 -0.727) 3.079 2.655 ( 2.952 2.100 1.143) 3.799 2.830 ( -0.507 2.500 0.666) 2.636 2.858 ( 1.903 2.023 1.442) 3.130 2.946 ( 3.416 1.239 5.543) 6.628 3.144 ( 2.198 1.838 -5.865) 6.527 3.190 ( 1.263 0.493 0.243) 1.377 3.296 ( -0.027 2.084 3.285) 3.890 3.385 ( 2.339 0.604 1.847) 3.041 3.441 ( -3.924 -2.753 -3.098) 5.707 3.590 ( 0.324 -0.759 -0.256) 0.864 3.700 ( -2.280 -0.584 1.021) 2.565 3.776 ( -2.156 -3.684 -0.432) 4.291 4.013 ( -0.858 -0.001 -1.019) 1.332 4.040 ( -1.823 -1.703 -0.482) 2.541 4.171 ( -1.434 -2.225 0.739) 2.748 4.226 ( -1.148 -0.420 -0.617) 1.369 4.362 ( -2.560 -3.101 0.640) 4.072 4.492 ( 0.427 0.250 -0.505) 0.707 4.757 ( 1.826 0.087 4.158) 4.542 4.771 ( -0.333 1.930 -4.327) 4.750 5.030 ( 0.369 2.547 -0.564) 2.635 5.054 ( 1.872 -0.748 0.277) 2.035 5.161 ( 1.757 0.945 1.238) 2.348 5.336 ( 2.907 1.466 1.349) 3.524 5.361 ( -0.209 4.225 -1.208) 4.399 5.452 ( -0.312 0.260 0.292) 0.500 5.462 ( -0.497 -3.112 -0.802) 3.252 5.553 ( 1.391 1.613 -1.197) 2.443 5.654 ( 1.809 -0.921 0.667) 2.137 5.693 ( -3.302 -0.763 -1.118) 3.568 ======================= Grid point 89 (37/78) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.078 -0.188 -0.393) 0.443 1.346 ( 5.596 -1.073 -0.362) 5.710 1.419 ( 0.474 1.062 -0.157) 1.174 1.537 ( 4.871 -6.755 -5.608) 10.040 1.629 ( -3.697 -1.130 -3.591) 5.277 1.807 ( 2.254 4.879 0.512) 5.399 1.956 ( -1.392 3.067 3.593) 4.925 2.010 ( -1.855 -2.890 -0.575) 3.482 2.178 ( 0.884 4.505 2.734) 5.344 2.242 ( -2.809 -1.173 -0.291) 3.058 2.351 ( -3.063 -1.310 0.341) 3.349 2.449 ( -2.339 0.741 -2.319) 3.376 2.650 ( 3.518 -1.008 -4.471) 5.777 2.744 ( -1.644 0.632 -5.855) 6.114 2.887 ( 5.803 -7.551 -5.897) 11.201 2.925 ( 1.482 -0.451 -0.704) 1.702 3.125 ( 3.392 3.596 -1.229) 5.094 3.221 ( -4.631 2.580 -2.779) 5.985 3.300 ( -0.321 -4.324 -0.108) 4.337 3.427 ( 1.660 -1.151 5.311) 5.682 3.460 ( -0.069 2.432 5.539) 6.050 3.576 ( -1.092 0.109 -3.219) 3.401 3.702 ( -0.255 -1.227 4.108) 4.295 3.815 ( -3.762 1.375 7.007) 8.071 4.034 ( -0.900 1.430 3.151) 3.576 4.061 ( -2.036 -0.706 3.757) 4.331 4.163 ( -1.397 -0.048 2.218) 2.622 4.243 ( 1.226 0.103 2.737) 3.001 4.344 ( -4.229 -0.478 0.405) 4.275 4.513 ( 0.970 0.581 2.409) 2.661 4.702 ( -1.031 -0.545 -4.781) 4.922 4.838 ( 2.947 0.423 4.599) 5.478 4.998 ( 1.330 0.287 -3.268) 3.540 5.084 ( 0.053 0.406 0.311) 0.514 5.156 ( 1.333 -1.286 -1.956) 2.694 5.326 ( 2.579 -0.457 -3.239) 4.165 5.375 ( 0.390 -2.623 -1.609) 3.101 5.399 ( 0.267 3.154 -2.873) 4.274 5.448 ( -0.223 0.064 -1.996) 2.009 5.570 ( -1.710 1.465 -1.901) 2.946 5.664 ( 0.517 -0.779 1.343) 1.637 5.694 ( 0.566 0.968 3.382) 3.563 ======================= Grid point 90 (38/78) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 0.372 -0.224 -0.696) 0.820 1.249 ( 5.422 -8.622 -3.720) 10.843 1.305 ( 8.396 -7.732 -7.277) 13.537 1.425 ( 1.297 -2.210 -0.134) 2.566 1.599 ( 1.734 2.404 -2.850) 4.112 1.858 ( -2.927 2.181 0.312) 3.664 1.968 ( -5.242 0.552 2.087) 5.669 2.114 ( 1.121 3.898 2.989) 5.038 2.216 ( 0.409 1.841 -2.621) 3.229 2.255 ( -2.975 -0.939 2.745) 4.155 2.340 ( -2.141 0.647 -2.348) 3.242 2.431 ( 2.389 -0.499 -4.424) 5.052 2.519 ( 3.666 -2.116 -6.020) 7.359 2.623 ( 6.137 -7.787 -3.216) 10.424 2.736 ( -2.039 2.564 -3.088) 4.502 2.918 ( 0.693 2.694 -5.122) 5.828 3.134 ( -1.584 -2.879 2.963) 4.424 3.213 ( -1.189 1.917 -0.814) 2.398 3.301 ( -1.211 0.772 2.067) 2.517 3.424 ( 0.806 -3.746 -1.126) 3.994 3.497 ( 1.895 1.228 -1.643) 2.792 3.578 ( -0.894 2.416 -0.844) 2.711 3.801 ( 0.319 0.779 8.541) 8.583 3.961 ( -1.798 0.679 9.431) 9.625 4.068 ( -1.932 1.890 -0.279) 2.717 4.126 ( -1.597 -1.870 7.154) 7.565 4.258 ( -0.997 2.239 5.990) 6.472 4.298 ( 1.338 2.657 2.882) 4.142 4.363 ( -2.657 -0.799 3.633) 4.571 4.564 ( -0.276 0.295 2.331) 2.365 4.638 ( -1.249 -0.055 -2.339) 2.652 4.879 ( 2.762 -0.466 0.381) 2.827 4.976 ( 0.931 1.053 -0.419) 1.467 5.043 ( -0.016 -1.405 -4.878) 5.076 5.082 ( 1.493 -4.653 -1.804) 5.209 5.247 ( 0.846 -1.667 -3.874) 4.302 5.333 ( 3.979 -0.465 -2.533) 4.740 5.391 ( -0.818 2.583 -2.944) 4.001 5.429 ( -3.024 2.124 -3.465) 5.065 5.532 ( -1.639 -0.627 -2.725) 3.241 5.654 ( -0.233 -2.848 1.119) 3.069 5.800 ( 0.802 3.122 5.039) 5.982 ======================= Grid point 92 (39/78) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 1.232 0.211 0.000) 1.250 0.858 ( 12.941 -9.498 0.000) 16.052 0.913 ( 17.046 -6.354 0.000) 18.191 1.399 ( 1.519 -0.641 0.000) 1.649 1.510 ( 2.878 -4.163 0.000) 5.061 1.749 ( 22.259 -5.951 0.000) 23.041 1.990 ( -3.029 1.866 -0.000) 3.558 2.113 ( -2.629 1.585 -0.000) 3.070 2.261 ( -2.977 -1.106 -0.000) 3.176 2.277 ( -6.313 1.101 -0.000) 6.409 2.308 ( -2.284 3.371 -0.000) 4.072 2.387 ( -1.138 4.272 -0.000) 4.421 2.512 ( 0.125 0.876 -0.000) 0.885 2.653 ( 0.403 1.305 -0.000) 1.366 2.720 ( -4.467 2.133 -0.000) 4.950 2.866 ( 0.452 -3.115 0.000) 3.148 3.134 ( -1.924 -2.811 0.000) 3.406 3.221 ( -2.641 0.454 -0.000) 2.680 3.304 ( 3.633 -0.380 0.000) 3.653 3.358 ( 3.820 -0.800 0.000) 3.903 3.541 ( 1.362 -0.321 0.000) 1.399 3.597 ( 5.914 4.616 0.000) 7.502 3.921 ( 2.126 -0.029 0.000) 2.126 4.045 ( -1.010 -2.848 0.000) 3.022 4.203 ( -1.093 4.415 -0.000) 4.549 4.291 ( -4.655 2.538 -0.000) 5.302 4.372 ( -0.845 -3.232 0.000) 3.341 4.459 ( 1.986 6.336 -0.000) 6.640 4.503 ( -0.890 -1.220 0.000) 1.511 4.545 ( -1.932 2.548 -0.000) 3.197 4.643 ( 0.017 2.081 -0.000) 2.081 4.786 ( 1.647 -7.280 0.000) 7.464 4.891 ( -0.776 0.128 -0.000) 0.787 4.975 ( -0.528 1.802 -0.000) 1.878 5.023 ( -1.885 -1.073 -0.000) 2.169 5.090 ( 5.764 -1.388 0.000) 5.929 5.261 ( -0.107 -2.261 0.000) 2.264 5.318 ( -5.032 -1.439 -0.000) 5.233 5.449 ( 0.637 1.957 -0.000) 2.058 5.490 ( -1.118 -0.040 -0.000) 1.119 5.605 ( 0.182 -0.417 0.000) 0.455 5.926 ( -2.820 -0.867 -0.000) 2.950 ======================= Grid point 93 (40/78) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.444 ( 0.821 -0.344 0.994) 1.335 0.825 ( 15.026 2.253 4.094) 15.736 0.946 ( 16.227 0.535 9.894) 19.013 1.391 ( 2.130 0.247 -0.256) 2.160 1.467 ( 3.194 -1.864 -0.023) 3.698 1.756 ( 20.731 -0.755 7.445) 22.040 2.003 ( -2.408 0.754 -0.584) 2.589 2.126 ( -3.272 -0.335 -0.119) 3.291 2.230 ( -4.897 -0.078 -0.771) 4.958 2.301 ( -4.723 -1.060 2.113) 5.282 2.377 ( -3.205 3.653 0.868) 4.936 2.434 ( 0.074 0.700 0.754) 1.031 2.498 ( 0.563 -0.692 -1.650) 1.876 2.655 ( -2.060 -2.646 1.495) 3.672 2.747 ( -0.772 1.894 -0.741) 2.175 2.834 ( -1.973 -2.967 3.230) 4.809 3.100 ( -1.306 0.517 -0.879) 1.657 3.226 ( -0.978 -0.627 -1.728) 2.082 3.302 ( 3.129 1.498 -0.065) 3.470 3.351 ( 4.412 0.710 -0.016) 4.469 3.545 ( 2.171 -1.880 1.665) 3.319 3.635 ( 4.663 0.250 0.207) 4.674 3.901 ( 1.341 0.008 -3.044) 3.326 4.014 ( -0.543 -0.197 -0.595) 0.829 4.148 ( -0.780 0.814 -10.801) 10.859 4.285 ( 0.344 0.719 -4.579) 4.648 4.347 ( -3.062 0.035 -2.121) 3.725 4.441 ( -1.603 -0.134 -4.268) 4.561 4.528 ( -3.199 -3.456 -1.101) 4.836 4.572 ( 0.959 7.669 -1.377) 7.851 4.631 ( -1.563 -2.939 0.810) 3.426 4.777 ( 1.606 -1.339 5.762) 6.130 4.898 ( -0.168 0.696 -4.827) 4.880 4.952 ( 0.299 2.422 1.653) 2.948 5.071 ( 4.714 0.160 1.801) 5.049 5.106 ( 0.163 0.075 5.054) 5.057 5.238 ( -0.556 -2.616 1.661) 3.148 5.356 ( -6.640 -0.472 6.219) 9.110 5.462 ( 0.329 0.264 -0.206) 0.469 5.506 ( -0.810 0.570 1.871) 2.117 5.606 ( 1.409 1.319 -0.861) 2.113 5.881 ( -3.252 -2.254 -2.519) 4.690 ======================= Grid point 97 (41/78) ======================= q-point: ( 0.25 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -0.178 -0.031 -0.355) 0.399 1.328 ( -0.230 7.781 -1.559) 7.939 1.408 ( -1.025 0.609 -0.710) 1.388 1.573 ( -6.927 2.084 -5.564) 9.126 1.632 ( 0.412 -3.258 -1.505) 3.612 1.808 ( 2.472 4.474 0.926) 5.195 1.888 ( 2.971 -2.535 -0.151) 3.909 2.084 ( 1.064 -4.795 1.986) 5.298 2.154 ( 2.354 4.229 3.106) 5.751 2.240 ( -0.974 -3.278 -0.425) 3.446 2.348 ( -1.004 -2.932 -0.613) 3.159 2.459 ( 0.729 -3.377 -1.192) 3.654 2.637 ( -1.232 4.340 -4.838) 6.616 2.767 ( 1.550 -4.133 -6.043) 7.483 2.870 ( -4.596 5.058 -4.138) 7.989 2.972 ( -6.597 1.615 -0.270) 6.797 3.096 ( 3.753 4.352 -3.515) 6.737 3.171 ( 4.523 0.189 -1.745) 4.852 3.314 ( -2.844 -0.680 0.015) 2.924 3.420 ( -1.181 0.656 4.084) 4.302 3.507 ( 1.296 -3.774 5.910) 7.131 3.572 ( 0.091 -0.515 -2.399) 2.456 3.713 ( -1.384 -1.486 2.968) 3.596 3.788 ( 1.578 -0.836 7.908) 8.107 4.033 ( 1.222 -0.414 2.986) 3.252 4.059 ( -0.187 -2.387 2.273) 3.301 4.159 ( -0.292 -0.703 3.282) 3.369 4.270 ( 1.062 -0.561 4.440) 4.599 4.324 ( -1.420 -3.207 -1.307) 3.743 4.515 ( 0.485 0.656 2.488) 2.618 4.687 ( -0.408 0.842 -4.717) 4.809 4.856 ( 0.551 0.829 4.785) 4.888 5.006 ( 0.638 0.481 -3.292) 3.388 5.075 ( -0.055 0.984 0.111) 0.992 5.151 ( -1.890 1.743 -2.322) 3.464 5.315 ( -0.824 3.454 -3.584) 5.045 5.374 ( 2.290 -0.592 -1.433) 2.765 5.435 ( 0.147 -2.589 -2.293) 3.461 5.443 ( -1.091 0.975 -1.589) 2.160 5.537 ( 1.371 1.527 -1.941) 2.824 5.644 ( -0.501 1.859 0.108) 1.928 5.730 ( 0.971 -2.550 4.215) 5.021 ======================= Grid point 98 (42/78) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 0.000 -0.000 -0.539) 0.539 1.393 ( 0.000 -0.000 -1.219) 1.219 1.432 ( -0.000 0.000 -0.382) 0.382 1.460 ( 0.000 -0.000 -3.717) 3.717 1.541 ( 0.000 -0.000 -7.387) 7.387 1.795 ( 0.000 -0.000 -0.247) 0.247 1.966 ( 0.000 -0.000 -1.524) 1.524 2.049 ( 0.000 -0.000 7.003) 7.003 2.205 ( 0.000 -0.000 0.537) 0.537 2.254 ( 0.000 -0.000 -0.481) 0.481 2.319 ( 0.000 -0.000 0.077) 0.077 2.403 ( 0.000 -0.000 -1.212) 1.212 2.596 ( 0.000 -0.000 -7.329) 7.329 2.656 ( 0.000 -0.000 -1.693) 1.693 2.866 ( 0.000 -0.000 -5.472) 5.472 2.948 ( -0.000 -0.000 -2.345) 2.345 3.048 ( 0.000 -0.000 -5.457) 5.457 3.163 ( 0.000 -0.000 1.563) 1.563 3.296 ( 0.000 -0.000 0.882) 0.882 3.455 ( 0.000 -0.000 -4.840) 4.840 3.526 ( 0.000 -0.000 2.787) 2.787 3.531 ( -0.000 0.000 -0.058) 0.058 3.805 ( 0.000 -0.000 9.350) 9.350 3.935 ( 0.000 -0.000 11.016) 11.016 4.024 ( 0.000 -0.000 -1.347) 1.347 4.134 ( 0.000 -0.000 7.211) 7.211 4.239 ( 0.000 -0.000 8.500) 8.500 4.283 ( 0.000 -0.000 -0.489) 0.489 4.355 ( 0.000 -0.000 6.856) 6.856 4.566 ( 0.000 -0.000 3.204) 3.204 4.626 ( 0.000 -0.000 -3.829) 3.829 4.917 ( 0.000 -0.000 2.389) 2.389 4.952 ( 0.000 -0.000 -4.415) 4.415 5.057 ( 0.000 -0.000 -3.757) 3.757 5.141 ( 0.000 -0.000 -1.044) 1.044 5.275 ( 0.000 -0.000 -5.403) 5.403 5.350 ( 0.000 -0.000 -3.202) 3.202 5.352 ( -0.000 0.000 -2.735) 2.735 5.409 ( 0.000 -0.000 -3.778) 3.778 5.514 ( 0.000 -0.000 -2.256) 2.256 5.680 ( 0.000 -0.000 1.062) 1.062 5.779 ( 0.000 -0.000 5.267) 5.267 ======================= Grid point 101 (43/78) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 1.027 0.225 0.000) 1.051 1.139 ( 6.993 -8.405 0.000) 10.934 1.222 ( 12.648 -5.235 0.000) 13.688 1.416 ( -0.106 -0.626 0.000) 0.634 1.609 ( 3.011 -3.733 0.000) 4.796 1.811 ( -5.824 3.817 -0.000) 6.964 1.983 ( -4.539 2.849 -0.000) 5.359 2.097 ( -1.935 -1.080 -0.000) 2.217 2.199 ( 1.570 -0.125 0.000) 1.575 2.238 ( -0.779 0.794 -0.000) 1.113 2.300 ( -1.523 -4.404 0.000) 4.660 2.384 ( 0.529 -0.426 0.000) 0.680 2.524 ( 4.334 3.304 0.000) 5.450 2.618 ( 1.855 2.888 -0.000) 3.432 2.706 ( 8.305 -2.284 0.000) 8.614 2.886 ( 0.293 2.220 -0.000) 2.239 3.107 ( -4.556 -0.971 -0.000) 4.658 3.237 ( 0.189 -4.004 0.000) 4.009 3.316 ( -0.470 5.129 -0.000) 5.151 3.385 ( 2.857 1.885 0.000) 3.423 3.546 ( -0.508 0.809 -0.000) 0.955 3.595 ( 3.609 3.905 -0.000) 5.317 3.964 ( 2.935 -1.005 0.000) 3.102 4.044 ( -0.867 2.616 -0.000) 2.756 4.126 ( -1.405 2.870 -0.000) 3.195 4.247 ( -1.047 -3.211 0.000) 3.377 4.368 ( -0.732 3.654 -0.000) 3.727 4.419 ( -0.617 -1.159 0.000) 1.313 4.492 ( -0.597 0.353 -0.000) 0.693 4.537 ( 1.148 -1.062 0.000) 1.564 4.615 ( 0.382 2.022 -0.000) 2.058 4.850 ( -2.368 0.256 -0.000) 2.381 4.901 ( -0.790 -3.273 0.000) 3.367 4.970 ( 1.319 -1.716 0.000) 2.164 5.015 ( -1.844 -1.691 -0.000) 2.502 5.181 ( 4.658 -0.731 0.000) 4.715 5.264 ( -2.831 -0.958 -0.000) 2.989 5.306 ( -0.716 -2.594 0.000) 2.691 5.405 ( -0.305 3.979 -0.000) 3.991 5.476 ( -1.685 -0.461 -0.000) 1.747 5.624 ( 0.234 -2.193 0.000) 2.205 5.886 ( -3.633 -0.192 -0.000) 3.638 ======================= Grid point 102 (44/78) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 1.093 0.291 0.461) 1.222 1.049 ( 10.025 -5.287 2.033) 11.515 1.201 ( 14.620 -3.408 6.504) 16.360 1.407 ( 0.133 -0.918 0.097) 0.933 1.537 ( 1.346 -4.052 -0.449) 4.294 1.892 ( -2.631 4.242 2.272) 5.485 1.995 ( -0.877 0.189 -0.313) 0.950 2.091 ( -2.883 -2.422 -0.964) 3.887 2.197 ( 0.181 -1.671 1.615) 2.331 2.235 ( -3.996 0.457 -0.109) 4.023 2.288 ( -0.571 3.323 2.162) 4.005 2.411 ( -0.310 -0.516 3.176) 3.233 2.579 ( 5.061 1.914 0.740) 5.461 2.650 ( 3.274 2.043 -1.322) 4.080 2.717 ( 3.856 1.041 2.648) 4.793 2.895 ( 1.428 -3.255 2.029) 4.093 3.068 ( -2.794 -0.914 -2.030) 3.572 3.206 ( -0.691 0.527 -0.051) 0.871 3.340 ( 1.596 -0.730 -2.038) 2.690 3.408 ( 3.643 0.657 0.474) 3.732 3.570 ( -0.377 0.036 1.993) 2.029 3.659 ( 3.078 4.376 -0.363) 5.362 3.920 ( 1.814 -0.421 -4.379) 4.758 4.051 ( 0.965 -1.201 -0.858) 1.763 4.107 ( -0.223 1.543 -8.203) 8.350 4.216 ( -1.887 4.588 -3.400) 6.015 4.334 ( -1.849 -2.571 -2.595) 4.094 4.406 ( -3.097 0.549 -7.206) 7.863 4.482 ( 1.788 5.131 -1.229) 5.571 4.537 ( 0.694 1.490 0.120) 1.648 4.644 ( -0.877 -1.043 0.231) 1.382 4.839 ( 0.004 -3.545 1.838) 3.993 4.890 ( 0.526 -0.617 3.271) 3.370 4.937 ( -2.021 -1.266 -0.844) 2.530 5.066 ( 0.175 1.129 5.747) 5.859 5.163 ( 2.285 -1.342 -0.052) 2.651 5.263 ( -2.836 -3.282 2.573) 5.044 5.306 ( -0.733 -1.682 5.342) 5.648 5.442 ( -1.804 1.547 -0.280) 2.393 5.487 ( -0.335 0.327 1.383) 1.460 5.610 ( 1.085 0.649 -0.276) 1.294 5.853 ( -4.585 -1.741 -2.238) 5.391 ======================= Grid point 103 (45/78) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.703 -0.214 0.554) 0.920 1.070 ( 9.936 2.343 4.187) 11.034 1.292 ( 10.761 -0.839 7.601) 13.201 1.392 ( -0.670 0.146 -0.483) 0.839 1.504 ( 3.381 -0.297 1.514) 3.716 1.936 ( -2.153 -1.128 -2.228) 3.297 1.992 ( -3.464 -2.111 -3.042) 5.070 2.048 ( -2.962 2.540 3.441) 5.203 2.213 ( -1.963 -1.113 3.215) 3.928 2.284 ( -2.423 1.438 3.318) 4.353 2.370 ( 1.233 1.637 2.145) 2.966 2.451 ( -2.569 -0.411 4.258) 4.989 2.582 ( 7.837 -1.438 0.379) 7.977 2.661 ( 2.750 -0.382 0.436) 2.811 2.760 ( 3.206 -0.143 2.007) 3.785 2.894 ( 2.245 -0.913 4.318) 4.951 3.057 ( -3.337 0.726 0.147) 3.419 3.201 ( 1.391 -0.099 -2.384) 2.762 3.289 ( -0.523 2.188 -4.868) 5.362 3.415 ( 4.053 -0.324 0.070) 4.066 3.573 ( -0.364 -1.264 -0.162) 1.325 3.676 ( 0.856 -1.120 -1.410) 1.994 3.837 ( 0.219 -0.333 -6.196) 6.208 3.966 ( -0.134 -0.424 -7.282) 7.295 4.055 ( 3.431 2.010 -2.223) 4.555 4.210 ( 0.691 1.384 -5.993) 6.189 4.250 ( -2.611 -0.048 -5.512) 6.099 4.341 ( -3.725 0.730 -0.497) 3.828 4.482 ( -1.325 -5.142 -1.610) 5.549 4.577 ( 0.742 4.393 -0.308) 4.466 4.634 ( 0.114 -0.017 0.197) 0.228 4.835 ( 0.307 -0.980 -1.746) 2.026 4.858 ( 0.569 -0.360 1.747) 1.873 5.009 ( -0.316 2.208 4.558) 5.074 5.121 ( -2.500 -1.800 1.925) 3.633 5.177 ( 3.079 2.071 2.108) 4.268 5.275 ( -0.353 -1.781 4.300) 4.668 5.360 ( -2.672 -1.008 4.141) 5.030 5.457 ( -1.526 0.387 0.360) 1.615 5.504 ( -0.765 1.185 -0.419) 1.472 5.638 ( 2.190 1.231 2.128) 3.292 5.788 ( -4.340 -2.245 -2.464) 5.472 ======================= Grid point 108 (46/78) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 0.556 0.549 0.000) 0.782 1.276 ( -0.967 -3.413 0.000) 3.548 1.395 ( -0.419 1.667 -0.000) 1.719 1.402 ( 1.877 -1.163 0.000) 2.208 1.597 ( 2.455 8.844 -0.000) 9.178 1.802 ( 1.744 -4.513 0.000) 4.839 1.864 ( -5.365 -2.239 -0.000) 5.813 2.111 ( 1.196 -2.923 0.000) 3.158 2.172 ( -2.995 -0.246 -0.000) 3.005 2.278 ( 1.140 -1.782 0.000) 2.116 2.321 ( -0.563 3.771 -0.000) 3.812 2.351 ( -0.918 -3.399 0.000) 3.521 2.473 ( -2.753 2.338 -0.000) 3.612 2.671 ( 3.796 -2.372 0.000) 4.476 2.809 ( 0.168 4.316 -0.000) 4.319 2.985 ( -3.634 11.993 -0.000) 12.532 3.023 ( 14.667 -5.099 0.000) 15.528 3.189 ( -4.334 2.015 -0.000) 4.779 3.303 ( 1.075 -3.408 0.000) 3.574 3.401 ( 3.517 2.426 0.000) 4.272 3.512 ( -1.613 0.466 -0.000) 1.679 3.592 ( 2.094 3.185 -0.000) 3.812 3.980 ( -0.704 1.440 -0.000) 1.603 4.009 ( 0.878 2.397 -0.000) 2.553 4.124 ( 4.307 -1.330 0.000) 4.507 4.258 ( -1.759 -0.596 -0.000) 1.857 4.360 ( 0.949 -1.730 0.000) 1.973 4.398 ( -1.397 0.887 -0.000) 1.655 4.502 ( -0.269 -1.174 0.000) 1.204 4.560 ( -0.479 -0.015 -0.000) 0.479 4.605 ( 1.815 1.003 0.000) 2.074 4.825 ( -0.942 -1.510 0.000) 1.780 4.887 ( -2.133 0.540 -0.000) 2.200 5.010 ( -0.740 -3.145 0.000) 3.231 5.047 ( -0.327 -2.981 0.000) 2.999 5.206 ( -0.132 3.147 -0.000) 3.150 5.250 ( -2.009 -2.141 0.000) 2.936 5.334 ( 0.457 -0.347 0.000) 0.574 5.343 ( 0.184 2.897 -0.000) 2.903 5.461 ( -1.030 -1.097 0.000) 1.505 5.677 ( 0.947 -3.461 0.000) 3.588 5.831 ( -4.210 -0.407 -0.000) 4.230 ======================= Grid point 110 (47/78) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.910 0.600 0.208) 1.110 1.212 ( 2.893 -4.414 0.479) 5.299 1.386 ( -0.170 -0.957 -0.016) 0.972 1.449 ( 7.470 -1.490 5.881) 9.623 1.656 ( 3.187 -5.489 -2.124) 6.693 1.751 ( -2.625 5.535 1.833) 6.394 1.898 ( -5.363 3.276 0.697) 6.323 2.087 ( -2.550 -3.659 1.642) 4.753 2.156 ( -4.333 0.142 -2.727) 5.122 2.235 ( -0.108 -1.215 -1.115) 1.653 2.303 ( 3.372 -1.069 3.187) 4.761 2.405 ( -2.354 1.149 2.522) 3.636 2.540 ( -2.646 2.716 3.687) 5.289 2.660 ( 4.525 0.431 0.664) 4.594 2.857 ( 1.929 1.616 -0.560) 2.578 2.987 ( 13.718 -2.629 2.936) 14.272 3.057 ( 0.216 0.971 -1.967) 2.205 3.191 ( -1.445 1.489 -2.897) 3.563 3.329 ( -0.794 2.105 1.367) 2.632 3.444 ( 3.068 0.479 1.973) 3.679 3.529 ( -2.492 2.247 0.986) 3.497 3.633 ( 2.047 3.442 -1.078) 4.147 3.956 ( 1.442 1.223 -5.737) 6.041 4.030 ( 0.333 0.875 -4.703) 4.795 4.096 ( 2.119 3.019 -2.052) 4.221 4.194 ( 0.333 -1.686 -4.425) 4.747 4.329 ( -1.681 -0.521 -2.978) 3.459 4.369 ( -0.584 0.660 -6.324) 6.385 4.445 ( 0.803 2.150 -3.557) 4.233 4.540 ( 0.509 -0.338 -1.015) 1.185 4.645 ( 0.599 -0.117 1.918) 2.012 4.845 ( -1.766 -1.081 4.070) 4.566 4.889 ( -3.699 -0.612 0.230) 3.757 4.961 ( -0.227 -4.002 1.083) 4.152 5.070 ( 0.735 -0.477 6.277) 6.338 5.203 ( -1.704 -3.359 -0.063) 3.768 5.264 ( -0.684 -0.710 2.330) 2.530 5.326 ( -1.191 -0.383 2.788) 3.056 5.406 ( 0.679 0.703 1.824) 2.069 5.470 ( -0.146 1.565 1.460) 2.145 5.628 ( 0.565 -1.955 -0.416) 2.077 5.803 ( -5.027 -1.227 -2.146) 5.602 ======================= Grid point 111 (48/78) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 0.848 0.375 0.150) 0.939 1.180 ( 4.517 -1.515 1.372) 4.958 1.375 ( -1.720 -1.012 0.374) 2.031 1.458 ( 4.941 -5.143 -0.665) 7.163 1.590 ( 6.501 -1.575 4.851) 8.263 1.857 ( -6.257 2.809 -1.004) 6.932 1.942 ( -3.533 1.699 -1.950) 4.379 2.002 ( -1.106 -1.339 0.651) 1.855 2.173 ( -3.319 1.362 0.915) 3.703 2.249 ( -0.392 0.013 4.614) 4.630 2.384 ( 2.037 0.722 7.003) 7.329 2.439 ( -1.149 -0.806 2.400) 2.780 2.617 ( -0.425 0.389 3.235) 3.286 2.693 ( 3.119 1.517 0.549) 3.512 2.848 ( 1.902 -1.280 0.088) 2.294 2.973 ( 3.535 -0.980 -1.348) 3.908 3.057 ( 8.378 1.334 0.739) 8.516 3.186 ( -0.922 0.908 -0.887) 1.569 3.297 ( 0.838 -1.792 -5.208) 5.571 3.456 ( -0.082 -0.450 -0.306) 0.550 3.569 ( -1.209 -0.064 0.675) 1.386 3.662 ( -0.730 2.526 -2.980) 3.975 3.861 ( 3.282 0.204 -7.153) 7.873 3.954 ( 0.906 3.327 -7.263) 8.040 4.092 ( 2.055 -0.464 -3.584) 4.158 4.162 ( 1.561 4.016 -1.526) 4.571 4.245 ( -1.139 -1.064 -7.815) 7.969 4.292 ( -2.045 -0.328 0.010) 2.071 4.490 ( 0.643 4.267 -0.171) 4.319 4.536 ( 0.697 1.643 -1.413) 2.276 4.640 ( 0.066 -1.550 0.222) 1.567 4.839 ( -1.268 -0.703 -2.575) 2.955 4.890 ( -1.756 -2.696 3.024) 4.415 4.981 ( -0.512 -0.321 5.499) 5.532 5.124 ( -2.429 -4.325 2.005) 5.350 5.176 ( -0.450 0.626 2.496) 2.612 5.278 ( -2.492 -2.985 4.847) 6.214 5.370 ( -1.084 0.755 0.996) 1.654 5.428 ( 1.628 0.169 1.593) 2.284 5.506 ( 0.590 -0.516 0.720) 1.064 5.638 ( 0.824 1.974 2.274) 3.121 5.747 ( -4.820 -1.891 -2.003) 5.551 ======================= Grid point 112 (49/78) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 0.646 -0.087 0.064) 0.655 1.199 ( 2.087 1.366 -0.463) 2.537 1.329 ( -2.058 -0.487 -3.633) 4.203 1.405 ( 0.933 0.048 0.631) 1.127 1.662 ( -0.175 -0.774 -1.454) 1.656 1.760 ( -0.269 -0.497 -0.755) 0.943 1.969 ( -1.422 -0.271 1.921) 2.405 2.068 ( 0.039 0.383 3.760) 3.780 2.211 ( -2.043 1.403 2.924) 3.833 2.339 ( 0.208 0.914 4.516) 4.612 2.413 ( 2.196 -1.873 -0.138) 2.889 2.520 ( 0.245 0.355 6.145) 6.160 2.647 ( -0.054 -3.915 3.694) 5.383 2.692 ( 1.872 3.093 -2.090) 4.176 2.830 ( -1.719 0.322 -2.847) 3.341 2.965 ( 0.204 0.494 0.619) 0.818 3.077 ( 7.065 -1.504 0.460) 7.238 3.166 ( -1.533 1.360 -4.685) 5.114 3.206 ( 2.131 1.091 -2.764) 3.657 3.429 ( -1.940 0.125 -3.250) 3.787 3.548 ( -0.227 -2.351 -0.259) 2.376 3.609 ( -0.531 -0.136 -3.695) 3.735 3.784 ( 3.458 -0.007 -4.508) 5.682 3.921 ( 1.122 0.644 -2.501) 2.815 4.053 ( 1.120 1.149 -3.972) 4.284 4.137 ( -0.955 -0.713 -3.041) 3.266 4.189 ( 2.457 0.925 -0.664) 2.708 4.338 ( -0.661 1.654 3.814) 4.210 4.454 ( 1.075 -4.408 -1.669) 4.835 4.581 ( -0.250 -0.229 0.137) 0.366 4.627 ( -0.291 2.498 -0.675) 2.604 4.801 ( -0.244 0.205 -2.087) 2.111 4.903 ( 0.582 0.114 2.186) 2.265 5.046 ( -1.951 0.184 2.682) 3.322 5.090 ( -3.286 -1.676 0.629) 3.742 5.223 ( -1.378 1.284 1.743) 2.567 5.310 ( -1.812 -0.593 2.477) 3.126 5.386 ( -1.369 0.276 1.196) 1.839 5.450 ( 2.528 0.895 0.383) 2.709 5.498 ( 0.392 -0.345 0.123) 0.536 5.689 ( -4.881 -1.208 -1.016) 5.130 5.724 ( 2.712 0.512 3.842) 4.731 ======================= Grid point 116 (50/78) ======================= q-point: ( 0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.449 ( 0.177 1.086 -0.000) 1.100 1.164 ( -5.397 10.606 -0.000) 11.900 1.254 ( -7.413 8.336 -0.000) 11.155 1.439 ( -1.007 -3.143 0.000) 3.300 1.511 ( -2.083 4.609 -0.000) 5.058 1.875 ( 2.899 -3.481 0.000) 4.530 1.932 ( 1.724 -3.275 0.000) 3.701 2.146 ( -2.670 -1.514 -0.000) 3.069 2.179 ( 0.460 -2.322 0.000) 2.367 2.219 ( -5.221 1.152 -0.000) 5.347 2.317 ( 3.047 0.419 0.000) 3.075 2.417 ( 5.278 -0.054 0.000) 5.278 2.465 ( 1.047 -3.091 0.000) 3.264 2.671 ( -2.383 14.765 -0.000) 14.956 2.757 ( -0.353 -0.815 0.000) 0.888 2.763 ( 1.439 2.831 -0.000) 3.176 3.121 ( -3.230 -3.290 0.000) 4.610 3.214 ( 1.656 -0.412 0.000) 1.707 3.359 ( 0.545 -0.204 0.000) 0.582 3.452 ( 6.181 0.611 0.000) 6.211 3.483 ( -1.719 1.910 -0.000) 2.569 3.575 ( 3.441 2.278 0.000) 4.127 3.964 ( -0.825 1.754 -0.000) 1.939 3.979 ( 0.888 -0.060 0.000) 0.890 4.226 ( 5.270 0.133 0.000) 5.271 4.269 ( 0.535 -2.733 0.000) 2.785 4.380 ( 1.445 0.483 0.000) 1.523 4.386 ( -2.035 -2.586 0.000) 3.290 4.497 ( -1.752 0.314 -0.000) 1.780 4.542 ( 0.270 -0.199 0.000) 0.336 4.621 ( 2.539 1.767 0.000) 3.093 4.837 ( -2.936 -0.119 -0.000) 2.938 4.881 ( 1.985 -2.765 0.000) 3.404 5.036 ( -2.887 -1.249 -0.000) 3.145 5.070 ( 1.152 -0.851 0.000) 1.433 5.131 ( -2.590 2.405 -0.000) 3.534 5.238 ( -2.822 1.534 -0.000) 3.212 5.264 ( -2.338 -0.797 -0.000) 2.470 5.400 ( 3.267 -1.918 0.000) 3.789 5.476 ( -0.049 -1.093 0.000) 1.094 5.708 ( -0.882 1.305 -0.000) 1.576 5.809 ( -1.889 -4.419 0.000) 4.805 ======================= Grid point 117 (51/78) ======================= q-point: ( 0.50 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 0.564 0.972 0.121) 1.130 1.266 ( -1.717 0.499 1.072) 2.085 1.357 ( -2.732 -0.114 0.685) 2.819 1.438 ( -2.595 6.990 3.231) 8.126 1.611 ( -2.643 5.555 1.518) 6.336 1.806 ( 3.859 -2.399 -0.646) 4.590 1.889 ( 2.346 -6.735 1.513) 7.291 2.099 ( -2.386 -1.585 -1.314) 3.152 2.132 ( -1.472 -2.974 -1.050) 3.481 2.265 ( -0.207 -0.965 2.022) 2.250 2.318 ( 0.746 1.948 0.472) 2.139 2.385 ( 0.089 -2.210 1.615) 2.739 2.480 ( -0.112 0.048 4.295) 4.296 2.741 ( 4.107 0.094 1.384) 4.335 2.808 ( 0.020 3.666 -0.346) 3.682 2.955 ( -0.762 15.513 0.624) 15.544 3.072 ( -4.072 -1.557 -2.294) 4.927 3.228 ( 5.351 1.093 2.006) 5.818 3.336 ( 2.353 -2.520 0.104) 3.449 3.467 ( -0.640 -0.140 0.925) 1.134 3.495 ( 2.224 0.105 0.966) 2.427 3.614 ( 2.721 3.454 -1.585) 4.674 3.928 ( 0.382 2.577 -5.816) 6.372 4.018 ( 0.480 1.718 -2.027) 2.700 4.144 ( 2.503 -1.569 -6.191) 6.860 4.228 ( 3.327 -1.428 -1.528) 3.929 4.319 ( -0.801 -0.574 -4.780) 4.880 4.362 ( 0.449 0.507 -4.589) 4.638 4.434 ( -1.081 -0.056 -5.085) 5.199 4.544 ( 0.197 0.013 -0.555) 0.589 4.668 ( 1.955 0.513 2.529) 3.237 4.830 ( -2.749 -1.038 0.527) 2.986 4.872 ( -0.465 -2.489 2.475) 3.541 4.994 ( -1.255 -1.566 1.232) 2.355 5.092 ( -0.771 -3.319 5.419) 6.402 5.178 ( -4.419 1.056 0.645) 4.589 5.241 ( -2.136 -0.736 3.657) 4.298 5.344 ( -0.131 1.654 0.987) 1.931 5.379 ( 1.235 0.564 2.987) 3.281 5.477 ( 1.164 -0.807 1.907) 2.375 5.685 ( 0.855 -3.544 -0.956) 3.769 5.748 ( -4.258 -1.099 -2.081) 4.865 ======================= Grid point 118 (52/78) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.479 ( 0.704 0.793 -0.041) 1.061 1.247 ( 1.324 -2.376 -0.047) 2.721 1.347 ( -3.410 -0.850 -0.074) 3.515 1.570 ( -1.447 0.164 -0.789) 1.657 1.648 ( -1.017 -1.168 -0.335) 1.584 1.770 ( 1.868 0.874 1.703) 2.675 1.886 ( -0.248 1.165 2.210) 2.510 2.021 ( -1.267 -3.035 -1.847) 3.772 2.129 ( -0.157 0.601 3.584) 3.637 2.261 ( 0.456 -2.750 3.185) 4.232 2.387 ( -0.352 3.666 2.167) 4.273 2.429 ( 0.293 -1.802 6.954) 7.190 2.570 ( -0.856 3.535 4.110) 5.489 2.766 ( 5.294 -1.274 2.754) 6.103 2.833 ( -1.182 1.830 -2.541) 3.347 2.988 ( -2.023 -1.082 -4.552) 5.098 3.113 ( 0.481 4.740 -0.460) 4.786 3.258 ( 9.823 -0.917 -0.916) 9.908 3.315 ( -0.860 0.397 -0.735) 1.199 3.440 ( -2.940 -1.843 -3.656) 5.040 3.523 ( -2.103 2.352 0.910) 3.284 3.632 ( 2.128 2.316 -1.917) 3.683 3.890 ( 2.498 4.186 -6.056) 7.774 3.926 ( 1.744 0.674 -7.482) 7.712 4.113 ( 3.059 1.327 -3.941) 5.163 4.171 ( 2.526 0.535 -3.158) 4.079 4.230 ( -1.007 -0.350 -4.373) 4.501 4.295 ( 0.318 -0.646 -2.560) 2.660 4.432 ( 0.175 3.519 0.016) 3.523 4.529 ( 1.017 0.779 -1.760) 2.177 4.686 ( 2.193 -1.464 0.875) 2.778 4.804 ( -4.363 -1.282 -2.076) 4.999 4.890 ( -1.212 -1.558 4.594) 5.000 5.005 ( 0.072 -2.010 3.223) 3.799 5.131 ( -4.842 -0.723 1.061) 5.009 5.169 ( -2.043 -4.414 4.564) 6.670 5.301 ( 0.169 0.578 1.683) 1.788 5.323 ( -2.377 -2.828 3.104) 4.825 5.469 ( 2.092 0.900 1.819) 2.915 5.511 ( 0.874 1.635 2.412) 3.042 5.623 ( -1.159 -2.040 -0.462) 2.391 5.715 ( -2.244 -0.608 -0.260) 2.340 ======================= Grid point 119 (53/78) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.769 0.549 -0.184) 0.963 1.212 ( -0.112 -1.140 -2.364) 2.627 1.302 ( -4.803 -2.901 -4.136) 6.971 1.441 ( 1.430 -2.791 -4.493) 5.480 1.614 ( -7.150 -1.615 -5.933) 9.430 1.812 ( 1.058 -1.999 1.577) 2.757 1.930 ( 2.101 4.284 6.031) 7.691 2.084 ( 2.958 0.815 5.507) 6.304 2.193 ( 1.421 0.412 3.699) 3.984 2.297 ( -3.405 0.754 4.549) 5.732 2.459 ( 2.160 0.602 2.071) 3.053 2.519 ( 0.421 0.546 6.868) 6.902 2.659 ( 0.933 1.620 0.014) 1.870 2.721 ( -1.677 -2.943 -5.143) 6.158 2.803 ( 1.572 -0.615 -1.156) 2.046 2.940 ( -1.445 1.951 -2.155) 3.246 3.118 ( -1.350 -0.862 -1.272) 2.045 3.200 ( 3.782 -0.749 -4.216) 5.713 3.277 ( 4.461 -1.959 -2.782) 5.610 3.360 ( -5.575 0.323 -4.710) 7.305 3.559 ( 0.420 1.600 -0.833) 1.852 3.617 ( 0.943 -0.003 -0.678) 1.161 3.835 ( 4.200 1.397 -6.134) 7.565 3.903 ( 0.678 2.448 -3.218) 4.100 4.053 ( 1.034 0.410 -4.977) 5.100 4.133 ( 1.401 1.674 -1.677) 2.753 4.235 ( 3.936 0.008 0.938) 4.046 4.303 ( 0.152 2.315 3.373) 4.094 4.494 ( -0.132 1.609 0.223) 1.629 4.528 ( 0.969 4.168 -1.148) 4.431 4.658 ( 1.643 -4.288 0.838) 4.668 4.762 ( -3.130 0.949 -1.898) 3.781 4.930 ( -0.186 -1.883 2.662) 3.266 5.017 ( -1.408 -0.076 1.170) 1.832 5.090 ( -3.965 -4.369 1.152) 6.012 5.188 ( -2.563 -1.077 1.490) 3.154 5.304 ( -1.239 -1.460 2.045) 2.801 5.354 ( -1.836 -0.185 1.705) 2.512 5.485 ( 2.331 -0.000 0.665) 2.424 5.522 ( 0.897 -1.371 0.060) 1.640 5.620 ( -4.985 0.460 -0.252) 5.012 5.753 ( 2.655 1.126 4.564) 5.399 ======================= Grid point 120 (54/78) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.967 0.042 -0.167) 0.982 1.082 ( -4.287 -0.746 -11.037) 11.864 1.209 ( -8.839 1.057 -7.236) 11.471 1.422 ( 0.773 2.231 -0.037) 2.361 1.467 ( -3.263 -3.322 -5.814) 7.449 1.854 ( -0.865 0.438 3.774) 3.897 2.069 ( 4.299 1.707 5.868) 7.472 2.112 ( -1.713 -2.135 -0.566) 2.795 2.254 ( 2.372 1.218 3.133) 4.114 2.362 ( -2.186 -0.887 0.133) 2.362 2.423 ( 0.957 0.554 -7.698) 7.777 2.537 ( 0.477 0.521 -1.857) 1.987 2.626 ( -0.214 -1.054 1.839) 2.131 2.706 ( 1.958 -0.805 -3.485) 4.078 2.771 ( 1.111 1.626 1.757) 2.639 2.966 ( -1.276 -0.142 1.484) 1.962 3.100 ( -3.126 0.568 -1.086) 3.358 3.121 ( 2.010 -1.081 -3.401) 4.096 3.232 ( 2.311 -0.311 -0.704) 2.436 3.312 ( -3.253 0.666 -1.999) 3.876 3.567 ( -0.547 0.290 -2.327) 2.408 3.618 ( 2.472 -1.167 4.173) 4.989 3.795 ( 3.146 1.199 -1.320) 3.616 3.865 ( -1.481 -0.515 -3.208) 3.571 3.977 ( -1.745 0.055 -4.970) 5.268 4.165 ( 4.492 -0.265 1.839) 4.861 4.255 ( 4.018 1.258 1.770) 4.568 4.414 ( 1.213 0.667 5.903) 6.063 4.469 ( 2.751 -1.529 -0.158) 3.151 4.570 ( -0.219 -4.508 -0.523) 4.544 4.629 ( 0.797 3.861 1.146) 4.105 4.777 ( -1.359 1.157 0.300) 1.810 4.912 ( -0.742 0.490 -1.381) 1.643 5.038 ( -2.427 -1.437 1.214) 3.071 5.049 ( -2.151 -0.908 -1.190) 2.621 5.190 ( -3.210 0.992 -0.321) 3.375 5.316 ( -0.308 -0.065 0.716) 0.782 5.369 ( -3.080 0.313 1.252) 3.339 5.492 ( 0.781 0.007 0.591) 0.979 5.520 ( 1.665 0.771 0.257) 1.852 5.611 ( -3.940 -1.364 0.099) 4.171 5.832 ( 3.922 0.496 3.755) 5.452 ======================= Grid point 123 (55/78) ======================= q-point: ( 0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.432 ( 0.101 1.373 -0.000) 1.376 0.881 ( -5.863 16.145 -0.000) 17.176 0.950 ( -11.839 13.586 -0.000) 18.021 1.414 ( -3.221 2.715 -0.000) 4.213 1.450 ( 0.733 2.949 -0.000) 3.039 1.739 ( -5.601 19.919 -0.000) 20.692 2.003 ( 0.992 -3.563 0.000) 3.698 2.118 ( 0.845 -1.800 0.000) 1.988 2.240 ( 0.935 -5.126 0.000) 5.210 2.252 ( 1.925 -4.061 0.000) 4.494 2.357 ( 3.218 -0.786 0.000) 3.313 2.445 ( 1.226 2.430 -0.000) 2.722 2.515 ( -0.149 -1.714 0.000) 1.720 2.596 ( 3.195 -3.054 0.000) 4.420 2.759 ( -0.551 -0.732 0.000) 0.917 2.787 ( 0.958 -3.143 0.000) 3.286 3.124 ( -2.264 -1.617 -0.000) 2.782 3.229 ( 0.549 -1.309 0.000) 1.419 3.325 ( -1.798 3.013 -0.000) 3.509 3.383 ( -3.457 4.597 -0.000) 5.752 3.497 ( 3.302 2.618 0.000) 4.214 3.607 ( 3.569 3.486 0.000) 4.989 3.924 ( -0.084 2.320 -0.000) 2.321 4.018 ( -0.311 -3.433 0.000) 3.447 4.254 ( 2.138 2.709 -0.000) 3.451 4.306 ( 0.560 -1.621 0.000) 1.715 4.372 ( -2.824 -2.771 -0.000) 3.957 4.448 ( 1.453 1.176 0.000) 1.869 4.501 ( 4.788 -4.270 0.000) 6.416 4.579 ( 1.565 -1.404 0.000) 2.102 4.632 ( 1.992 0.625 0.000) 2.088 4.762 ( -5.747 1.807 -0.000) 6.025 4.956 ( 2.166 -2.297 0.000) 3.157 5.007 ( -3.994 -0.944 -0.000) 4.104 5.018 ( -0.719 3.183 -0.000) 3.263 5.077 ( -1.875 5.285 -0.000) 5.607 5.197 ( 0.736 -1.456 0.000) 1.631 5.310 ( -1.057 -6.396 0.000) 6.482 5.466 ( 2.659 -0.898 0.000) 2.806 5.477 ( -0.903 0.067 -0.000) 0.905 5.646 ( -2.579 2.135 -0.000) 3.348 5.873 ( 1.114 -3.893 0.000) 4.049 ======================= Grid point 124 (56/78) ======================= q-point: ( 0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( 0.316 1.245 0.302) 1.319 1.107 ( -7.525 10.664 2.291) 13.251 1.193 ( -3.296 12.681 6.285) 14.532 1.413 ( -1.648 -1.565 -0.421) 2.311 1.493 ( -0.989 3.195 0.899) 3.464 1.906 ( 3.304 -0.104 -0.762) 3.392 1.990 ( -0.282 -1.831 4.454) 4.824 2.077 ( -1.732 -0.591 -4.186) 4.568 2.156 ( 0.228 -4.106 1.362) 4.332 2.253 ( -0.718 -1.622 4.241) 4.597 2.361 ( 1.653 -1.448 1.260) 2.533 2.421 ( -0.423 -3.409 -1.574) 3.779 2.530 ( 4.029 0.415 1.254) 4.240 2.654 ( -0.537 13.467 0.468) 13.486 2.765 ( 0.048 1.240 -1.289) 1.789 2.802 ( 1.324 2.149 4.987) 5.589 3.075 ( -2.317 -4.307 -0.055) 4.891 3.223 ( 0.646 1.932 -1.091) 2.311 3.360 ( -1.507 0.642 0.069) 1.639 3.432 ( -2.311 2.694 -0.873) 3.655 3.534 ( 2.688 0.775 1.410) 3.133 3.645 ( 5.134 2.081 -0.788) 5.596 3.909 ( 0.530 0.893 -5.089) 5.194 4.009 ( 0.715 0.799 -0.027) 1.073 4.164 ( -0.623 0.053 -9.019) 9.040 4.290 ( 0.302 -0.850 -1.547) 1.791 4.329 ( -1.405 -0.924 -4.595) 4.893 4.394 ( 4.820 -2.844 -4.012) 6.886 4.425 ( 0.142 -1.070 -4.148) 4.286 4.568 ( 2.429 -0.638 1.067) 2.729 4.662 ( -0.891 1.745 0.531) 2.030 4.806 ( -1.931 0.170 2.012) 2.794 4.902 ( -0.558 -0.637 -1.998) 2.170 4.985 ( -2.181 -1.994 2.589) 3.928 5.093 ( -2.707 1.637 2.419) 3.982 5.153 ( 0.741 -3.155 4.187) 5.295 5.216 ( -2.089 2.657 2.257) 4.064 5.280 ( -0.074 -1.161 4.887) 5.024 5.442 ( 1.492 -2.191 0.402) 2.681 5.496 ( -0.011 -0.821 2.574) 2.702 5.666 ( -2.784 1.859 -1.353) 3.611 5.790 ( 1.482 -4.888 -2.037) 5.499 ======================= Grid point 125 (57/78) ======================= q-point: ( 0.50 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.429 0.980 0.096) 1.074 1.235 ( -3.942 3.409 0.917) 5.292 1.353 ( 0.099 -3.464 0.395) 3.487 1.420 ( -2.992 7.358 0.535) 7.961 1.618 ( -3.036 6.583 6.311) 9.612 1.821 ( 1.989 -6.737 -6.010) 9.244 1.934 ( 2.519 -2.055 0.570) 3.301 2.046 ( -1.410 -2.348 -0.286) 2.754 2.149 ( 1.174 -2.508 4.082) 4.933 2.308 ( -2.811 -0.807 4.113) 5.046 2.356 ( 3.995 -0.081 1.370) 4.224 2.429 ( -0.690 0.810 5.855) 5.951 2.555 ( 1.610 -0.874 3.843) 4.258 2.771 ( -1.647 2.162 -1.994) 3.371 2.821 ( 1.606 4.960 1.506) 5.427 2.958 ( -0.196 4.909 0.167) 4.916 3.030 ( 1.040 2.977 0.824) 3.260 3.251 ( -1.796 3.534 -0.947) 4.076 3.321 ( -3.082 -1.140 -5.034) 6.011 3.447 ( -0.097 0.187 0.359) 0.416 3.523 ( 2.384 -2.438 -2.267) 4.095 3.646 ( 3.190 1.039 -2.041) 3.927 3.852 ( 1.039 3.324 -6.372) 7.262 3.953 ( 1.846 0.248 -5.460) 5.769 4.118 ( 0.472 2.649 -2.492) 3.667 4.200 ( 1.047 -0.754 -7.591) 7.699 4.246 ( -0.135 -1.634 -4.985) 5.248 4.310 ( 0.147 -0.767 -0.139) 0.793 4.405 ( 2.543 1.092 -0.172) 2.773 4.558 ( 3.112 -0.338 -1.381) 3.422 4.687 ( -2.716 0.806 -0.008) 2.833 4.804 ( 1.021 -1.355 -0.520) 1.774 4.896 ( -2.127 -1.018 2.431) 3.387 5.012 ( -1.359 -1.058 3.514) 3.913 5.094 ( -2.478 -2.316 -0.262) 3.401 5.186 ( -2.113 -3.068 6.084) 7.134 5.272 ( -1.478 -0.292 4.004) 4.278 5.363 ( 0.198 0.203 1.627) 1.651 5.439 ( 0.765 1.832 2.379) 3.098 5.510 ( -0.956 -0.836 0.621) 1.414 5.670 ( 0.464 -1.337 -0.220) 1.432 5.700 ( -0.134 -2.296 -0.186) 2.308 ======================= Grid point 126 (58/78) ======================= q-point: (-0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.552 0.835 -0.142) 1.011 1.220 ( -1.711 -1.402 -4.696) 5.191 1.296 ( -2.117 -3.919 -1.679) 4.760 1.485 ( -4.764 2.233 -2.213) 5.707 1.549 ( 0.338 -6.106 -8.730) 10.659 1.822 ( -1.688 0.240 2.826) 3.301 1.939 ( 3.545 1.583 4.984) 6.317 2.080 ( 0.980 2.927 5.265) 6.103 2.201 ( 0.188 0.270 4.624) 4.636 2.307 ( 0.857 -4.327 2.991) 5.329 2.442 ( 1.053 4.285 3.932) 5.910 2.527 ( 0.425 -0.045 4.860) 4.879 2.637 ( 1.493 3.963 4.056) 5.864 2.717 ( -3.268 -4.253 -7.202) 8.979 2.836 ( -0.395 1.541 -5.030) 5.275 2.930 ( 1.790 -2.192 2.242) 3.610 3.113 ( 0.746 1.583 -1.415) 2.251 3.216 ( -2.683 1.176 -7.321) 7.885 3.267 ( -2.041 1.436 -2.601) 3.605 3.374 ( 0.620 -4.334 -4.699) 6.423 3.534 ( 2.028 3.428 2.846) 4.896 3.613 ( 0.091 1.030 -3.166) 3.330 3.831 ( 1.371 3.896 -4.485) 6.097 3.914 ( 2.167 0.119 -3.903) 4.466 4.068 ( 0.719 0.093 -6.139) 6.182 4.126 ( 1.351 1.727 -1.236) 2.517 4.240 ( -0.172 2.937 2.024) 3.571 4.320 ( 3.530 -0.233 2.154) 4.141 4.444 ( 0.297 3.078 1.112) 3.286 4.530 ( 3.370 0.513 -2.115) 4.012 4.689 ( -3.962 0.216 -0.175) 3.971 4.762 ( 2.008 -3.308 -0.112) 3.872 4.932 ( -1.672 -0.369 3.200) 3.630 5.022 ( -0.727 -1.829 -0.831) 2.137 5.061 ( -3.108 -1.365 1.053) 3.554 5.200 ( -2.494 -4.515 2.980) 5.957 5.307 ( -0.900 -0.370 1.129) 1.491 5.353 ( -0.419 -2.530 2.359) 3.484 5.500 ( -0.194 0.185 -0.148) 0.307 5.526 ( -1.318 3.724 1.043) 4.086 5.594 ( 0.663 -4.859 -0.777) 4.965 5.759 ( 1.160 2.119 4.833) 5.403 ======================= Grid point 127 (59/78) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 0.944 0.906 -0.040) 1.309 1.078 ( -4.978 -3.168 -11.114) 12.583 1.105 ( -4.955 -6.808 -11.954) 14.622 1.416 ( 1.543 0.582 -2.003) 2.594 1.471 ( -2.861 -1.384 -2.230) 3.882 1.835 ( -1.183 -1.397 3.257) 3.736 2.043 ( 0.822 0.564 -3.576) 3.713 2.167 ( -0.227 -0.154 3.351) 3.362 2.284 ( 1.470 2.677 3.513) 4.655 2.309 ( 0.600 -0.409 4.226) 4.288 2.436 ( -0.602 -1.118 -11.366) 11.437 2.563 ( 2.498 0.751 2.807) 3.832 2.604 ( -1.006 1.143 2.758) 3.151 2.716 ( 2.475 3.148 -4.276) 5.859 2.804 ( 0.461 -0.375 0.225) 0.635 2.955 ( -0.298 -0.909 4.013) 4.125 3.057 ( -4.063 -3.619 -1.231) 5.579 3.150 ( 0.483 0.914 -6.104) 6.191 3.247 ( 0.485 0.981 -1.571) 1.915 3.292 ( -0.702 -1.495 -0.043) 1.652 3.552 ( 0.507 0.500 -3.552) 3.622 3.647 ( 0.371 0.971 3.261) 3.423 3.814 ( 2.122 0.903 -2.469) 3.378 3.851 ( -0.879 -0.172 -2.601) 2.751 3.965 ( -1.171 -1.215 -5.959) 6.193 4.208 ( 4.633 5.013 2.393) 7.233 4.300 ( 1.769 0.394 0.948) 2.046 4.396 ( 2.778 2.590 6.822) 7.808 4.502 ( 1.111 1.831 -0.156) 2.147 4.540 ( 1.212 3.610 1.305) 4.025 4.689 ( -0.101 -0.932 -0.358) 1.003 4.729 ( -0.500 -2.159 2.625) 3.436 4.913 ( -2.866 -3.265 -1.841) 4.718 5.010 ( 0.046 1.220 0.154) 1.231 5.049 ( -1.841 -1.118 -1.149) 2.441 5.160 ( -2.460 -3.084 0.541) 3.982 5.311 ( -1.225 -1.482 1.787) 2.624 5.347 ( -1.288 -1.269 -0.160) 1.816 5.504 ( -0.390 0.114 0.327) 0.522 5.526 ( -0.500 -2.333 -0.183) 2.393 5.579 ( -0.768 0.832 1.105) 1.582 5.862 ( 2.558 2.284 4.358) 5.546 ======================= Grid point 128 (60/78) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 1.794 0.100 0.007) 1.797 0.818 ( -4.681 -0.193 -15.779) 16.460 0.880 ( -11.752 -0.051 -14.528) 18.686 1.415 ( 1.345 -1.084 -2.287) 2.866 1.429 ( 0.188 1.148 -0.250) 1.190 1.712 ( -11.187 0.097 -25.168) 27.542 1.922 ( -0.542 -0.093 2.872) 2.924 2.264 ( 5.519 -0.145 6.077) 8.210 2.313 ( 2.953 0.447 -2.922) 4.178 2.366 ( 0.703 -0.245 3.734) 3.808 2.389 ( -1.893 -0.115 2.367) 3.033 2.585 ( 5.226 0.476 -1.400) 5.431 2.629 ( 1.434 1.393 -3.746) 4.247 2.669 ( -1.179 -2.757 0.127) 3.001 2.808 ( 0.921 1.824 -0.882) 2.226 2.981 ( 0.358 -1.345 1.140) 1.800 3.032 ( -4.867 0.190 0.800) 4.936 3.076 ( -0.016 0.127 -3.757) 3.759 3.262 ( 2.461 0.559 1.399) 2.886 3.299 ( -1.420 -0.383 1.924) 2.422 3.490 ( -2.862 -0.014 -4.434) 5.278 3.678 ( 0.636 0.048 -0.738) 0.976 3.824 ( 1.390 0.272 1.124) 1.808 3.846 ( -0.751 -0.121 3.883) 3.957 3.898 ( -3.001 -0.191 -0.029) 3.007 4.274 ( 6.060 -0.448 1.199) 6.194 4.316 ( 1.412 0.844 1.029) 1.940 4.499 ( 2.339 0.000 -1.165) 2.613 4.531 ( 1.215 0.457 6.038) 6.176 4.604 ( 4.522 -2.181 2.832) 5.764 4.687 ( 1.916 0.762 2.996) 3.637 4.762 ( -3.264 0.739 1.960) 3.878 4.856 ( -2.171 0.251 -1.970) 2.942 4.991 ( -0.177 0.116 -3.701) 3.707 5.007 ( -1.379 -0.894 -2.675) 3.140 5.152 ( -2.482 0.219 0.859) 2.635 5.310 ( 0.623 0.037 -3.029) 3.093 5.336 ( -4.841 0.113 3.560) 6.010 5.504 ( 0.302 -0.204 0.216) 0.424 5.518 ( -1.410 0.376 0.093) 1.462 5.594 ( -0.245 -0.303 0.644) 0.753 5.931 ( 3.429 0.122 2.254) 4.105 ======================= Grid point 136 (61/78) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 0.000 0.000 -18.240) 18.240 0.530 ( 0.000 0.000 -18.240) 18.240 0.537 ( -0.000 -0.000 0.690) 0.690 1.136 ( 0.000 0.000 -36.916) 36.916 1.428 ( 0.000 0.000 -0.100) 0.100 1.428 ( 0.000 0.000 -0.100) 0.100 1.988 ( -0.000 -0.000 5.332) 5.332 2.274 ( 0.000 0.000 -5.233) 5.233 2.376 ( -0.000 -0.000 1.508) 1.508 2.398 ( -0.000 -0.000 1.561) 1.561 2.398 ( -0.000 -0.000 1.561) 1.561 2.610 ( -0.000 -0.000 0.348) 0.348 2.643 ( 0.000 0.000 -0.439) 0.439 2.643 ( 0.000 0.000 -0.439) 0.439 2.786 ( 0.000 0.000 -1.272) 1.272 2.995 ( -0.000 -0.000 0.060) 0.060 2.995 ( -0.000 -0.000 0.060) 0.060 3.036 ( 0.000 0.000 -2.276) 2.276 3.305 ( -0.000 -0.000 0.754) 0.754 3.305 ( -0.000 -0.000 0.754) 0.754 3.404 ( 0.000 0.000 -2.996) 2.996 3.620 ( 0.000 0.000 -6.411) 6.411 3.860 ( -0.000 -0.000 1.060) 1.060 3.933 ( -0.000 -0.000 8.422) 8.422 3.933 ( -0.000 -0.000 8.422) 8.422 4.338 ( -0.000 -0.000 1.276) 1.276 4.338 ( -0.000 -0.000 1.276) 1.276 4.491 ( 0.000 0.000 -1.481) 1.481 4.641 ( -0.000 -0.000 6.220) 6.220 4.698 ( 0.000 0.000 -1.420) 1.420 4.698 ( 0.000 0.000 -1.420) 1.420 4.756 ( -0.000 -0.000 3.343) 3.343 4.859 ( -0.000 -0.000 3.967) 3.967 4.939 ( 0.000 0.000 -3.878) 3.878 4.939 ( 0.000 0.000 -3.878) 3.878 5.132 ( 0.000 0.000 -0.769) 0.769 5.254 ( 0.000 0.000 -4.581) 4.581 5.357 ( -0.000 -0.000 5.030) 5.030 5.507 ( 0.000 0.000 -0.069) 0.069 5.507 ( 0.000 0.000 -0.069) 0.069 5.598 ( -0.000 -0.000 0.081) 0.081 5.981 ( -0.000 -0.000 0.640) 0.640 ======================= Grid point 155 (62/78) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 0.000 -0.000 0.000) 0.000 1.404 ( 0.000 -0.000 0.000) 0.000 1.435 ( -0.000 0.000 0.000) 0.000 1.538 ( 0.000 -0.000 0.000) 0.000 1.688 ( 0.000 -0.000 0.000) 0.000 1.858 ( -0.000 -0.000 -0.000) 0.000 1.872 ( -0.000 -0.000 0.000) 0.000 2.015 ( 0.000 -0.000 0.000) 0.000 2.155 ( 0.000 -0.000 0.000) 0.000 2.227 ( 0.000 -0.000 0.000) 0.000 2.310 ( 0.000 -0.000 0.000) 0.000 2.446 ( 0.000 -0.000 0.000) 0.000 2.727 ( 0.000 0.000 0.000) 0.000 2.781 ( -0.000 -0.000 -0.000) 0.000 2.872 ( 0.000 -0.000 0.000) 0.000 3.048 ( -0.000 -0.000 -0.000) 0.000 3.183 ( 0.000 -0.000 0.000) 0.000 3.220 ( 0.000 0.000 -0.000) 0.000 3.300 ( 0.000 -0.000 0.000) 0.000 3.349 ( 0.000 -0.000 0.000) 0.000 3.425 ( 0.000 -0.000 0.000) 0.000 3.602 ( 0.000 -0.000 0.000) 0.000 3.685 ( -0.000 -0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.999 ( 0.000 -0.000 0.000) 0.000 4.012 ( -0.000 0.000 0.000) 0.000 4.150 ( 0.000 -0.000 0.000) 0.000 4.221 ( 0.000 -0.000 0.000) 0.000 4.313 ( 0.000 -0.000 0.000) 0.000 4.498 ( 0.000 -0.000 0.000) 0.000 4.767 ( 0.000 -0.000 0.000) 0.000 4.791 ( 0.000 -0.000 0.000) 0.000 5.051 ( 0.000 -0.000 0.000) 0.000 5.059 ( 0.000 -0.000 -0.000) 0.000 5.190 ( 0.000 -0.000 0.000) 0.000 5.373 ( 0.000 -0.000 0.000) 0.000 5.384 ( 0.000 -0.000 -0.000) 0.000 5.413 ( 0.000 -0.000 0.000) 0.000 5.479 ( 0.000 -0.000 0.000) 0.000 5.565 ( 0.000 -0.000 0.000) 0.000 5.660 ( 0.000 -0.000 0.000) 0.000 5.664 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 162 (63/78) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.456 ( 1.431 -0.073 0.000) 1.433 1.009 ( 12.936 2.586 0.000) 13.192 1.115 ( 16.172 -0.672 0.000) 16.185 1.402 ( -0.608 0.258 -0.000) 0.661 1.500 ( 1.404 -1.687 0.000) 2.195 1.918 ( 1.054 2.431 -0.000) 2.650 1.966 ( 2.671 -3.026 0.000) 4.036 2.086 ( -1.998 0.646 -0.000) 2.100 2.180 ( -4.948 -1.242 -0.000) 5.101 2.213 ( -2.573 -1.097 -0.000) 2.797 2.336 ( -2.149 3.502 -0.000) 4.109 2.405 ( -2.702 2.241 -0.000) 3.510 2.573 ( -3.675 -2.320 -0.000) 4.346 2.657 ( 15.163 -0.138 0.000) 15.164 2.756 ( 0.917 3.139 -0.000) 3.270 2.810 ( 2.761 -5.004 0.000) 5.715 3.060 ( -4.270 -0.641 -0.000) 4.318 3.233 ( 1.216 1.651 -0.000) 2.050 3.343 ( 1.927 -0.178 0.000) 1.935 3.417 ( 3.049 0.735 0.000) 3.137 3.546 ( 0.422 -0.982 0.000) 1.069 3.698 ( 3.013 -0.367 0.000) 3.035 3.948 ( 1.243 0.131 0.000) 1.250 4.024 ( 2.982 -2.082 0.000) 3.637 4.235 ( -1.702 4.040 -0.000) 4.383 4.285 ( -2.612 0.470 -0.000) 2.654 4.324 ( -0.496 0.704 -0.000) 0.861 4.466 ( -2.292 -0.493 -0.000) 2.344 4.484 ( -1.501 -2.118 0.000) 2.596 4.607 ( -1.514 -3.639 0.000) 3.941 4.633 ( 2.244 5.262 -0.000) 5.721 4.758 ( 2.485 -1.216 0.000) 2.766 4.894 ( -2.903 3.508 -0.000) 4.554 4.958 ( -2.815 -0.709 -0.000) 2.903 5.016 ( 1.510 1.984 -0.000) 2.493 5.149 ( -0.354 -2.155 0.000) 2.184 5.202 ( -4.297 -1.287 -0.000) 4.486 5.237 ( 3.817 -0.906 0.000) 3.923 5.457 ( -2.897 -0.181 -0.000) 2.903 5.476 ( 0.364 0.057 0.000) 0.368 5.637 ( 1.563 2.289 -0.000) 2.772 5.835 ( -5.420 -2.501 -0.000) 5.969 ======================= Grid point 170 (64/78) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 1.328 0.495 0.000) 1.417 1.161 ( 6.430 -1.966 0.000) 6.723 1.353 ( 9.659 -3.133 0.000) 10.154 1.392 ( 0.722 -0.358 0.000) 0.806 1.578 ( 4.050 -5.264 0.000) 6.641 1.817 ( -4.648 4.557 -0.000) 6.509 1.947 ( -5.572 3.072 -0.000) 6.363 2.036 ( -3.382 -0.674 -0.000) 3.449 2.196 ( -3.763 -3.652 -0.000) 5.243 2.220 ( 0.347 0.592 -0.000) 0.686 2.242 ( -0.947 0.163 -0.000) 0.961 2.391 ( 0.976 -0.433 0.000) 1.068 2.534 ( -2.295 0.097 -0.000) 2.297 2.707 ( 1.859 5.103 -0.000) 5.431 2.859 ( 4.467 -1.504 0.000) 4.714 2.950 ( 13.588 0.377 0.000) 13.594 3.076 ( 3.396 -3.029 0.000) 4.551 3.200 ( -0.639 2.211 -0.000) 2.302 3.373 ( 0.564 0.834 -0.000) 1.007 3.434 ( 1.126 0.397 0.000) 1.194 3.538 ( -2.106 0.609 -0.000) 2.192 3.697 ( 1.655 3.653 -0.000) 4.011 3.992 ( 3.442 -1.023 0.000) 3.591 4.085 ( 2.406 2.002 0.000) 3.130 4.178 ( 1.166 2.450 -0.000) 2.713 4.216 ( -1.239 2.466 -0.000) 2.759 4.319 ( -2.237 -2.605 0.000) 3.434 4.442 ( -0.316 0.131 -0.000) 0.342 4.506 ( 0.132 -0.544 0.000) 0.560 4.561 ( 0.881 5.391 -0.000) 5.463 4.620 ( -1.336 -0.881 -0.000) 1.601 4.798 ( -4.512 -1.335 -0.000) 4.705 4.847 ( 1.236 -2.458 0.000) 2.751 4.926 ( -3.284 -1.309 -0.000) 3.535 5.017 ( 1.003 0.852 0.000) 1.316 5.148 ( -4.369 -3.900 -0.000) 5.857 5.201 ( -0.726 -4.411 0.000) 4.470 5.323 ( 4.968 2.176 0.000) 5.424 5.401 ( -2.953 0.223 -0.000) 2.962 5.481 ( 0.893 0.842 0.000) 1.227 5.624 ( 0.206 1.001 -0.000) 1.022 5.788 ( -6.208 -2.764 -0.000) 6.795 ======================= Grid point 171 (65/78) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 1.310 -0.040 0.049) 1.311 1.167 ( 7.305 2.194 0.866) 7.677 1.341 ( 3.628 -1.214 2.435) 4.535 1.401 ( 5.143 -0.627 1.575) 5.415 1.534 ( 4.419 -0.348 0.824) 4.509 1.876 ( -5.896 0.041 2.100) 6.259 1.960 ( -3.676 0.125 -0.615) 3.729 2.034 ( -2.771 1.467 -3.780) 4.911 2.137 ( -2.743 -2.035 1.677) 3.805 2.225 ( 0.297 0.664 1.974) 2.103 2.311 ( -2.636 2.062 3.849) 5.101 2.399 ( 0.379 -0.647 1.371) 1.562 2.537 ( -2.142 -2.661 3.258) 4.721 2.761 ( 0.905 1.943 -0.357) 2.173 2.838 ( 7.861 0.773 -1.853) 8.114 2.968 ( 8.816 -0.393 0.373) 8.833 3.018 ( 5.225 -2.826 1.684) 6.174 3.251 ( 1.912 3.602 -1.337) 4.291 3.337 ( -0.731 -0.741 -2.317) 2.541 3.445 ( 0.613 -0.224 0.657) 0.926 3.549 ( -1.592 -0.816 1.023) 2.061 3.712 ( 0.585 -0.494 -1.753) 1.913 3.946 ( 3.347 -0.660 -4.681) 5.792 4.060 ( 2.314 -1.579 -4.134) 4.994 4.156 ( 1.903 1.732 -4.992) 5.617 4.249 ( -2.012 1.920 -0.833) 2.903 4.294 ( -0.629 1.882 -2.698) 3.348 4.366 ( -1.864 -0.313 -8.505) 8.713 4.477 ( -0.384 -3.937 0.013) 3.956 4.595 ( -0.183 -1.792 0.292) 1.825 4.641 ( 0.895 4.977 -1.176) 5.192 4.795 ( -1.534 -1.544 3.566) 4.177 4.883 ( -2.269 -0.426 -2.017) 3.065 4.915 ( -1.252 2.773 5.297) 6.108 5.066 ( -0.753 0.891 1.857) 2.193 5.107 ( -5.690 -2.967 3.643) 7.379 5.195 ( 0.284 0.294 3.565) 3.588 5.352 ( 4.875 -0.373 1.446) 5.098 5.415 ( -1.957 0.113 1.564) 2.508 5.491 ( 0.391 0.010 0.873) 0.957 5.649 ( 0.431 2.110 -0.001) 2.154 5.737 ( -6.228 -2.425 -1.264) 6.802 ======================= Grid point 177 (66/78) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 1.023 0.990 0.000) 1.424 1.244 ( 1.881 -1.868 0.000) 2.650 1.347 ( -3.659 -0.466 -0.000) 3.689 1.502 ( 4.228 4.570 -0.000) 6.226 1.671 ( -3.809 1.215 -0.000) 3.998 1.774 ( 3.459 -4.894 0.000) 5.993 1.804 ( -0.771 2.521 -0.000) 2.636 2.052 ( -1.008 -4.524 0.000) 4.635 2.120 ( -3.443 0.091 -0.000) 3.444 2.254 ( -1.507 -1.821 0.000) 2.364 2.277 ( -0.735 -4.422 0.000) 4.483 2.378 ( -0.578 0.331 -0.000) 0.666 2.478 ( 0.207 6.151 -0.000) 6.154 2.725 ( 4.583 0.049 0.000) 4.583 2.866 ( 0.868 2.021 -0.000) 2.200 3.064 ( -0.797 3.085 -0.000) 3.186 3.146 ( 3.108 1.577 0.000) 3.485 3.248 ( 8.616 2.968 0.000) 9.113 3.306 ( 0.607 2.918 -0.000) 2.981 3.462 ( 0.327 0.553 -0.000) 0.643 3.481 ( -1.869 -0.925 -0.000) 2.086 3.676 ( 2.277 3.020 -0.000) 3.782 4.015 ( 1.368 3.131 -0.000) 3.417 4.080 ( 1.872 3.987 -0.000) 4.404 4.159 ( 2.245 -1.087 0.000) 2.495 4.228 ( 1.543 -0.780 0.000) 1.729 4.332 ( -1.183 -2.084 0.000) 2.396 4.428 ( 0.341 2.438 -0.000) 2.462 4.489 ( -0.268 0.268 -0.000) 0.379 4.541 ( -1.090 -0.130 -0.000) 1.098 4.630 ( 1.563 -1.199 0.000) 1.970 4.778 ( -0.756 -2.684 0.000) 2.789 4.850 ( -3.200 -0.305 -0.000) 3.214 4.943 ( -0.928 -4.142 0.000) 4.245 5.007 ( -2.260 -0.827 -0.000) 2.407 5.150 ( -4.352 -4.587 0.000) 6.323 5.255 ( -2.801 5.226 -0.000) 5.930 5.283 ( 1.746 -5.024 0.000) 5.319 5.408 ( 1.626 2.367 -0.000) 2.871 5.473 ( 1.706 2.084 -0.000) 2.693 5.636 ( -0.019 -3.214 0.000) 3.214 5.741 ( -5.212 -2.182 -0.000) 5.651 ======================= Grid point 179 (67/78) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 1.144 0.626 -0.102) 1.308 1.226 ( 2.886 -0.300 0.047) 2.902 1.335 ( -3.250 -1.121 -0.066) 3.439 1.542 ( 6.644 -2.418 0.956) 7.135 1.634 ( 3.857 -1.379 0.368) 4.112 1.774 ( -3.336 1.501 1.684) 4.028 1.879 ( -4.035 2.943 1.182) 5.132 2.005 ( -0.997 -1.747 -0.423) 2.055 2.100 ( -3.175 -0.443 -0.690) 3.279 2.204 ( -2.343 -1.034 0.580) 2.626 2.297 ( -0.118 -2.220 6.271) 6.654 2.383 ( -3.679 -0.343 2.275) 4.339 2.586 ( 5.215 3.405 2.420) 6.682 2.745 ( 3.234 2.071 0.284) 3.851 2.865 ( -0.353 -0.118 -0.990) 1.057 3.052 ( 3.464 -1.813 -3.242) 5.080 3.171 ( -0.674 4.462 -1.294) 4.695 3.245 ( 12.666 -0.761 0.460) 12.698 3.357 ( 0.237 0.611 -2.051) 2.153 3.444 ( -1.739 -1.452 -0.671) 2.363 3.518 ( -1.876 1.524 2.816) 3.711 3.698 ( 0.738 2.253 -1.976) 3.086 4.009 ( 3.734 0.236 -5.296) 6.484 4.067 ( 0.686 3.175 -6.111) 6.920 4.180 ( 3.177 1.441 -2.920) 4.549 4.210 ( 2.137 2.247 -0.599) 3.158 4.272 ( -2.136 -1.812 -2.394) 3.685 4.363 ( -0.043 -0.685 -8.377) 8.405 4.494 ( -0.544 1.513 -0.761) 1.779 4.562 ( 0.509 3.570 -0.449) 3.634 4.636 ( 1.037 -2.430 1.850) 3.226 4.787 ( -2.877 -1.637 4.771) 5.807 4.834 ( -3.511 -0.050 -1.520) 3.826 4.914 ( 0.386 -2.232 4.148) 4.727 5.045 ( -3.713 -1.435 4.447) 5.968 5.082 ( -5.193 -4.771 1.528) 7.215 5.234 ( 2.504 -2.279 1.668) 3.775 5.331 ( -2.286 2.962 0.367) 3.759 5.441 ( 3.561 0.510 2.566) 4.419 5.507 ( 1.682 0.611 0.760) 1.944 5.614 ( -1.762 0.572 0.194) 1.862 5.694 ( -4.766 -2.900 -0.558) 5.607 ======================= Grid point 180 (68/78) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 1.029 -0.035 -0.182) 1.046 1.237 ( 1.847 1.545 -0.529) 2.465 1.311 ( -3.478 -1.256 -0.976) 3.824 1.479 ( 4.577 0.180 -3.673) 5.871 1.667 ( -0.275 -0.001 -0.358) 0.451 1.765 ( -1.858 -1.563 -0.742) 2.539 1.914 ( -1.932 1.299 1.755) 2.915 2.016 ( 1.237 -0.035 3.668) 3.871 2.136 ( -1.941 -0.282 4.355) 4.776 2.240 ( -3.438 1.256 4.257) 5.614 2.377 ( -0.759 -0.721 6.882) 6.961 2.437 ( -1.284 0.369 5.166) 5.336 2.623 ( 6.587 -2.833 3.049) 7.791 2.763 ( 0.950 1.426 -2.454) 2.993 2.865 ( 0.399 3.728 -2.938) 4.763 2.967 ( 1.427 -4.143 -1.352) 4.586 3.179 ( -0.130 0.066 -4.227) 4.229 3.238 ( 5.423 2.664 -3.022) 6.755 3.304 ( 3.780 -0.629 -2.920) 4.818 3.420 ( -3.978 0.582 -2.069) 4.521 3.541 ( 0.275 -1.961 0.802) 2.137 3.677 ( 0.980 0.163 -3.899) 4.023 3.920 ( 4.469 -0.375 -5.716) 7.265 3.998 ( 1.271 -0.646 -5.838) 6.010 4.135 ( 1.378 2.081 -4.409) 5.066 4.204 ( -0.651 0.039 -6.282) 6.315 4.237 ( 1.536 -1.581 -2.084) 3.033 4.288 ( 0.660 2.387 1.416) 2.853 4.481 ( 1.098 -3.379 -0.023) 3.553 4.591 ( 0.395 -0.952 -0.923) 1.383 4.632 ( -0.119 3.821 -0.715) 3.889 4.792 ( -4.306 -1.363 -0.535) 4.548 4.859 ( -0.185 0.472 4.299) 4.329 4.986 ( 0.225 1.205 4.274) 4.447 5.029 ( -4.327 -0.701 0.323) 4.395 5.116 ( -4.597 -0.990 5.821) 7.483 5.263 ( 1.130 0.849 2.754) 3.095 5.344 ( -1.972 -0.650 0.225) 2.089 5.489 ( 2.778 1.458 1.189) 3.355 5.507 ( 1.551 -0.509 -0.005) 1.632 5.621 ( -5.686 -1.069 -0.631) 5.820 5.692 ( 0.728 0.233 4.116) 4.186 ======================= Grid point 185 (69/78) ======================= q-point: ( 0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 0.483 1.378 -0.000) 1.460 1.213 ( -4.140 5.710 -0.000) 7.053 1.314 ( -1.176 5.702 -0.000) 5.822 1.396 ( -0.964 3.079 -0.000) 3.226 1.547 ( -2.966 5.299 -0.000) 6.073 1.843 ( 1.878 -6.191 0.000) 6.470 1.938 ( 3.742 -3.398 0.000) 5.055 2.096 ( -0.467 -4.550 0.000) 4.574 2.131 ( -1.948 -2.444 0.000) 3.125 2.186 ( -1.415 3.974 -0.000) 4.218 2.324 ( -0.627 -3.469 0.000) 3.525 2.404 ( -1.924 -1.244 -0.000) 2.291 2.454 ( 4.407 -2.677 0.000) 5.156 2.758 ( 0.793 0.518 0.000) 0.947 2.849 ( 3.364 6.482 -0.000) 7.303 2.956 ( 0.412 20.166 -0.000) 20.170 3.016 ( -4.239 -3.215 -0.000) 5.320 3.265 ( 2.359 2.710 -0.000) 3.593 3.354 ( -0.621 -0.867 0.000) 1.066 3.444 ( -1.093 -1.364 0.000) 1.747 3.524 ( 1.850 -0.735 0.000) 1.991 3.685 ( 4.630 2.180 0.000) 5.118 3.977 ( -0.046 2.773 -0.000) 2.774 4.047 ( 2.693 4.423 -0.000) 5.178 4.212 ( -0.439 -3.747 0.000) 3.773 4.285 ( 1.470 -0.753 0.000) 1.651 4.335 ( -0.942 -0.982 0.000) 1.361 4.405 ( 1.077 0.381 0.000) 1.142 4.478 ( -0.998 0.172 -0.000) 1.013 4.545 ( 1.857 -0.724 0.000) 1.993 4.674 ( 1.904 0.152 0.000) 1.910 4.789 ( -3.345 -0.861 -0.000) 3.454 4.862 ( 1.704 -3.450 0.000) 3.847 4.944 ( -4.622 -2.521 -0.000) 5.265 5.041 ( 1.113 -5.188 0.000) 5.306 5.106 ( -5.034 1.684 -0.000) 5.309 5.177 ( -1.457 -0.536 -0.000) 1.552 5.336 ( 0.154 7.467 -0.000) 7.469 5.385 ( 1.998 -4.351 0.000) 4.788 5.479 ( 0.744 0.446 0.000) 0.868 5.690 ( -2.474 -0.082 -0.000) 2.475 5.722 ( 0.330 -6.023 0.000) 6.032 ======================= Grid point 186 (70/78) ======================= q-point: ( 0.50 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( 0.628 1.163 -0.149) 1.330 1.262 ( -0.371 0.819 0.052) 0.900 1.305 ( -1.183 -1.958 0.185) 2.295 1.529 ( -1.991 7.807 0.263) 8.061 1.633 ( -0.956 3.761 2.185) 4.454 1.779 ( -0.607 -4.288 0.385) 4.348 1.879 ( 4.526 -3.012 0.833) 5.500 2.017 ( -2.221 -2.917 -1.371) 3.915 2.093 ( -0.330 -1.970 0.618) 2.091 2.223 ( -1.015 -3.469 1.293) 3.839 2.304 ( -2.679 -1.205 4.694) 5.538 2.375 ( 0.075 -2.959 2.733) 4.028 2.537 ( 3.402 8.186 2.410) 9.186 2.776 ( 0.685 0.495 1.034) 1.335 2.900 ( 4.948 0.070 -1.143) 5.079 2.989 ( -5.246 3.621 -2.755) 6.945 3.174 ( 4.264 7.414 -2.337) 8.866 3.302 ( -0.374 2.811 0.160) 2.841 3.360 ( -0.307 2.169 -0.746) 2.315 3.419 ( -0.569 -1.641 0.436) 1.791 3.510 ( 1.135 -1.567 0.864) 2.119 3.695 ( 2.507 1.378 -1.970) 3.474 3.998 ( 0.830 4.824 -4.757) 6.825 4.057 ( 2.223 1.237 -6.789) 7.250 4.178 ( 2.111 2.478 0.274) 3.267 4.249 ( -0.301 -1.241 -2.445) 2.758 4.281 ( 0.718 -2.193 -4.382) 4.952 4.367 ( -0.559 -0.043 -6.901) 6.924 4.449 ( 0.603 2.589 -1.808) 3.215 4.560 ( 1.859 0.066 1.017) 2.120 4.689 ( 0.814 -0.502 2.041) 2.253 4.763 ( -2.911 -2.411 -0.074) 3.781 4.827 ( -0.033 -3.107 2.098) 3.749 4.948 ( -1.770 -1.458 3.649) 4.309 5.014 ( -2.548 -3.933 5.468) 7.201 5.083 ( -4.346 -3.695 0.364) 5.715 5.239 ( -1.686 3.198 2.777) 4.558 5.322 ( 2.335 -2.796 -0.086) 3.644 5.455 ( 1.129 3.788 3.130) 5.042 5.499 ( 0.704 1.768 0.667) 2.017 5.627 ( -0.174 -4.950 -1.043) 5.061 5.678 ( -2.517 -1.647 0.261) 3.020 ======================= Grid point 187 (71/78) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.501 ( 0.658 0.676 -0.291) 0.988 1.249 ( 1.033 -0.525 -1.495) 1.892 1.284 ( -2.702 -1.213 -1.360) 3.259 1.554 ( 1.714 -1.078 -5.036) 5.428 1.604 ( -3.190 0.094 -5.542) 6.395 1.772 ( -3.425 -2.945 1.483) 4.754 1.904 ( 4.402 2.952 4.545) 6.982 2.036 ( 1.172 2.228 5.015) 5.611 2.123 ( -0.575 -0.914 5.739) 5.840 2.196 ( -2.400 -3.234 3.310) 5.213 2.382 ( -1.519 -0.278 6.931) 7.101 2.407 ( -1.144 -2.197 7.068) 7.490 2.694 ( 5.408 8.475 1.302) 10.138 2.768 ( -0.536 -1.345 -3.108) 3.429 2.866 ( 3.591 -1.818 0.342) 4.039 2.987 ( -1.913 4.020 -6.472) 7.855 3.136 ( 0.159 -3.066 -4.365) 5.336 3.313 ( 1.222 -0.058 -3.541) 3.746 3.336 ( -3.293 1.171 -4.076) 5.370 3.376 ( 1.219 -2.242 -2.678) 3.699 3.549 ( 1.144 2.625 1.789) 3.376 3.686 ( 1.783 1.535 -3.010) 3.821 3.969 ( 1.515 2.548 -6.504) 7.147 3.985 ( 1.901 1.578 -5.652) 6.169 4.149 ( 0.196 -1.311 -4.075) 4.285 4.197 ( 0.957 0.800 -6.778) 6.892 4.251 ( 1.318 3.532 1.331) 3.998 4.297 ( 1.465 -1.076 -0.724) 1.957 4.488 ( 0.532 3.120 0.144) 3.169 4.567 ( 1.690 1.667 -0.930) 2.550 4.680 ( 2.044 -3.418 0.588) 4.026 4.722 ( -4.780 -0.639 -1.327) 5.002 4.865 ( -0.446 -0.587 5.226) 5.277 4.985 ( -0.662 -1.745 2.624) 3.220 5.002 ( -3.390 -3.029 2.722) 5.299 5.080 ( -4.218 -3.260 5.436) 7.614 5.279 ( 0.431 -0.658 0.599) 0.989 5.326 ( 0.494 1.540 1.021) 1.913 5.503 ( 0.860 0.537 0.305) 1.059 5.532 ( 1.107 -1.376 0.495) 1.834 5.565 ( -3.310 -0.415 -0.822) 3.435 5.700 ( 0.368 0.129 5.421) 5.435 ======================= Grid point 188 (72/78) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 0.726 -0.004 -0.052) 0.728 1.186 ( -1.082 -0.141 -7.772) 7.849 1.213 ( -4.303 0.165 -6.556) 7.843 1.469 ( 2.172 1.665 -3.981) 4.831 1.507 ( -2.977 -1.877 -6.406) 7.310 1.774 ( -3.069 0.128 3.120) 4.378 2.036 ( 4.655 0.071 7.122) 8.508 2.108 ( 2.521 0.110 2.635) 3.649 2.206 ( 0.512 -0.483 6.428) 6.467 2.250 ( -4.518 0.413 5.834) 7.391 2.481 ( 1.048 -0.125 7.478) 7.552 2.509 ( -2.160 0.139 7.935) 8.225 2.639 ( -1.899 0.241 -12.936) 13.077 2.776 ( 8.320 -1.699 1.332) 8.596 2.843 ( 3.676 1.963 -4.728) 6.302 2.941 ( -1.894 -0.886 -1.537) 2.596 3.035 ( -7.232 0.541 -3.395) 8.008 3.243 ( 3.241 0.137 -4.940) 5.910 3.289 ( -0.127 -1.889 -3.169) 3.691 3.312 ( -2.571 1.642 -4.301) 5.274 3.600 ( 2.164 -0.070 3.028) 3.722 3.633 ( 1.684 -0.125 -5.365) 5.625 3.888 ( 1.883 -0.348 -5.886) 6.189 3.912 ( -1.307 0.386 -6.077) 6.228 4.068 ( 0.387 0.174 -8.345) 8.356 4.195 ( 4.367 -0.092 5.091) 6.708 4.284 ( 2.895 -0.470 1.258) 3.191 4.325 ( -1.288 0.874 3.655) 3.973 4.509 ( 2.370 -0.814 0.447) 2.546 4.584 ( 0.593 -0.686 -0.935) 1.303 4.644 ( 2.674 1.232 0.404) 2.972 4.722 ( -4.623 -0.011 0.574) 4.658 4.890 ( -3.305 0.002 0.472) 3.338 5.000 ( 0.573 -0.534 2.569) 2.686 5.038 ( 0.344 0.576 1.657) 1.788 5.109 ( -5.023 -0.292 3.019) 5.867 5.280 ( -1.151 0.182 0.340) 1.214 5.347 ( 0.484 -0.120 0.469) 0.685 5.497 ( 0.202 -0.132 -0.284) 0.372 5.520 ( -2.082 0.699 -0.518) 2.256 5.567 ( -0.305 -0.588 1.059) 1.249 5.798 ( 1.711 0.055 6.606) 6.824 ======================= Grid point 196 (73/78) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -0.000 -0.000 0.577) 0.577 1.010 ( 0.000 0.000 -14.396) 14.396 1.010 ( 0.000 0.000 -14.396) 14.396 1.443 ( 0.000 0.000 -1.583) 1.583 1.443 ( 0.000 0.000 -1.583) 1.583 1.801 ( -0.000 -0.000 2.709) 2.709 2.023 ( 0.000 0.000 -13.715) 13.715 2.208 ( -0.000 -0.000 7.725) 7.725 2.302 ( -0.000 -0.000 5.386) 5.386 2.302 ( -0.000 -0.000 5.386) 5.386 2.432 ( 0.000 0.000 -10.183) 10.183 2.594 ( -0.000 -0.000 5.639) 5.639 2.594 ( -0.000 -0.000 5.639) 5.639 2.756 ( 0.000 0.000 -9.235) 9.235 2.854 ( 0.000 0.000 -3.087) 3.087 2.947 ( -0.000 -0.000 3.042) 3.042 2.947 ( -0.000 -0.000 3.042) 3.042 3.174 ( 0.000 0.000 -7.392) 7.392 3.268 ( -0.000 -0.000 0.332) 0.332 3.268 ( -0.000 -0.000 0.332) 0.332 3.549 ( 0.000 0.000 -6.358) 6.358 3.666 ( -0.000 -0.000 2.797) 2.797 3.834 ( 0.000 0.000 -2.544) 2.544 3.834 ( 0.000 0.000 -2.544) 2.544 3.950 ( 0.000 0.000 -7.654) 7.654 4.316 ( -0.000 -0.000 0.614) 0.614 4.316 ( -0.000 -0.000 0.614) 0.614 4.399 ( -0.000 -0.000 11.365) 11.365 4.537 ( 0.000 0.000 -0.725) 0.725 4.605 ( -0.000 -0.000 2.852) 2.852 4.689 ( -0.000 -0.000 1.138) 1.138 4.689 ( -0.000 -0.000 1.138) 1.138 4.843 ( 0.000 0.000 -0.800) 0.800 5.040 ( 0.000 0.000 -1.833) 1.833 5.040 ( 0.000 0.000 -1.833) 1.833 5.098 ( -0.000 -0.000 3.469) 3.469 5.267 ( -0.000 -0.000 0.453) 0.453 5.345 ( 0.000 0.000 -1.251) 1.251 5.500 ( -0.000 -0.000 0.420) 0.420 5.500 ( -0.000 -0.000 0.420) 0.420 5.584 ( -0.000 -0.000 0.846) 0.846 5.900 ( -0.000 -0.000 5.250) 5.250 ======================= Grid point 240 (74/78) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.497 ( 1.316 0.018 0.000) 1.317 1.236 ( 3.043 1.695 0.000) 3.483 1.314 ( -2.765 -1.594 -0.000) 3.191 1.512 ( 9.082 -0.113 0.000) 9.082 1.610 ( 5.948 -0.723 0.000) 5.992 1.768 ( -5.804 0.243 -0.000) 5.809 1.907 ( -3.529 0.092 -0.000) 3.530 2.013 ( -2.334 2.454 -0.000) 3.387 2.095 ( -2.982 -2.532 -0.000) 3.912 2.209 ( -3.094 0.052 -0.000) 3.094 2.229 ( -1.862 2.071 -0.000) 2.785 2.347 ( -5.502 -0.625 -0.000) 5.537 2.571 ( 9.780 -2.490 0.000) 10.092 2.774 ( 1.191 0.554 0.000) 1.314 2.905 ( -1.320 4.832 -0.000) 5.009 3.009 ( 5.408 -5.408 0.000) 7.648 3.232 ( 13.761 -0.303 0.000) 13.764 3.280 ( -0.031 6.195 -0.000) 6.195 3.341 ( 0.670 -3.467 0.000) 3.531 3.434 ( -0.633 -1.065 0.000) 1.239 3.509 ( -2.501 0.194 -0.000) 2.509 3.733 ( 0.219 -0.050 0.000) 0.225 4.041 ( 4.684 -0.564 0.000) 4.717 4.155 ( 3.865 0.817 0.000) 3.950 4.176 ( -0.255 -2.546 0.000) 2.559 4.263 ( -0.195 1.095 -0.000) 1.112 4.298 ( -0.648 3.157 -0.000) 3.223 4.425 ( 0.125 -1.023 0.000) 1.030 4.486 ( 0.522 -1.306 0.000) 1.406 4.572 ( -0.793 -2.334 0.000) 2.465 4.669 ( 0.720 5.174 -0.000) 5.224 4.711 ( -3.264 -0.709 -0.000) 3.340 4.836 ( -3.234 -1.180 -0.000) 3.443 4.872 ( -0.978 1.315 -0.000) 1.638 4.981 ( -6.570 -2.667 -0.000) 7.091 5.036 ( -3.699 1.263 -0.000) 3.908 5.204 ( 4.375 0.034 0.000) 4.375 5.353 ( -2.337 -0.666 -0.000) 2.430 5.429 ( 4.584 0.900 0.000) 4.672 5.503 ( 2.111 -0.375 0.000) 2.144 5.630 ( -3.792 1.324 -0.000) 4.016 5.660 ( -4.304 -1.561 -0.000) 4.578 ======================= Grid point 247 (75/78) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.799 0.785 0.000) 1.120 1.259 ( 1.706 -0.423 0.000) 1.757 1.292 ( -2.554 -0.459 -0.000) 2.595 1.621 ( 4.333 1.529 0.000) 4.595 1.638 ( -2.168 2.189 -0.000) 3.081 1.722 ( -1.586 -2.705 0.000) 3.136 1.863 ( 2.006 1.882 0.000) 2.751 2.001 ( 1.073 -0.827 0.000) 1.355 2.070 ( -2.771 -0.455 -0.000) 2.808 2.174 ( -3.039 -4.166 0.000) 5.157 2.226 ( -0.402 -1.484 0.000) 1.537 2.294 ( -4.528 -3.567 -0.000) 5.765 2.671 ( 6.650 9.560 -0.000) 11.645 2.778 ( 1.930 0.957 0.000) 2.155 2.874 ( 0.836 -2.480 0.000) 2.617 3.091 ( -2.942 2.967 -0.000) 4.179 3.207 ( 5.461 -0.565 0.000) 5.490 3.354 ( -1.213 2.572 -0.000) 2.844 3.387 ( 3.451 -0.550 0.000) 3.494 3.433 ( -2.837 -0.112 -0.000) 2.839 3.471 ( 2.342 1.872 0.000) 2.998 3.727 ( 0.974 0.957 0.000) 1.366 4.097 ( 2.236 3.310 -0.000) 3.994 4.127 ( 1.188 0.169 0.000) 1.200 4.223 ( 1.105 5.614 -0.000) 5.722 4.254 ( 1.956 -1.327 0.000) 2.364 4.287 ( 0.284 -2.141 0.000) 2.160 4.432 ( -0.748 -0.286 -0.000) 0.801 4.497 ( -0.125 1.098 -0.000) 1.105 4.556 ( 0.024 1.768 -0.000) 1.768 4.641 ( 2.968 0.138 0.000) 2.971 4.736 ( 0.375 -2.845 0.000) 2.869 4.788 ( -4.335 -0.578 -0.000) 4.373 4.875 ( -0.565 -3.035 0.000) 3.087 4.923 ( -5.534 -2.238 -0.000) 5.969 5.005 ( -4.509 -5.538 0.000) 7.141 5.263 ( 1.573 0.878 0.000) 1.802 5.319 ( 1.366 2.486 -0.000) 2.836 5.461 ( 2.214 1.160 0.000) 2.499 5.527 ( 1.039 1.310 -0.000) 1.672 5.582 ( -2.344 -1.755 -0.000) 2.928 5.638 ( -2.855 -2.929 0.000) 4.091 ======================= Grid point 249 (76/78) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.511 ( 0.791 0.001 -0.287) 0.841 1.262 ( 0.871 0.979 -0.191) 1.324 1.280 ( -1.721 -0.961 -0.199) 1.981 1.596 ( 4.661 0.054 -2.293) 5.194 1.670 ( -1.067 -0.031 -1.120) 1.547 1.713 ( -3.399 -0.327 1.695) 3.812 1.892 ( 2.167 0.567 1.417) 2.650 2.011 ( 2.025 -0.713 0.674) 2.250 2.054 ( -1.865 0.327 1.417) 2.365 2.143 ( -4.714 0.366 0.881) 4.810 2.270 ( -0.488 -0.084 6.125) 6.145 2.306 ( -4.643 -0.040 5.333) 7.071 2.738 ( 10.341 -1.327 0.758) 10.453 2.792 ( 1.550 0.054 -0.620) 1.670 2.870 ( -1.731 2.170 -0.078) 2.777 3.048 ( 0.438 -2.044 -3.042) 3.691 3.218 ( -0.461 2.140 -4.499) 5.004 3.329 ( 1.674 -1.718 -1.609) 2.889 3.385 ( -2.415 -0.184 -2.739) 3.657 3.397 ( 1.908 1.071 -0.487) 2.242 3.534 ( 2.437 -0.319 3.158) 4.002 3.725 ( 0.787 0.028 -1.218) 1.450 4.065 ( 3.775 -0.012 -5.448) 6.628 4.101 ( 0.027 -0.354 -5.859) 5.870 4.200 ( -1.785 0.345 -5.154) 5.465 4.254 ( 3.691 -0.594 0.162) 3.742 4.282 ( 0.764 0.807 -0.563) 1.246 4.357 ( -0.138 0.146 -7.750) 7.752 4.500 ( 1.882 -0.652 0.180) 2.000 4.587 ( -0.159 -0.976 1.596) 1.878 4.665 ( 1.729 3.693 -1.960) 4.524 4.718 ( -3.150 -2.586 1.321) 4.285 4.788 ( -1.706 0.135 3.306) 3.723 4.909 ( -0.570 1.277 5.573) 5.746 4.935 ( -4.645 -1.420 4.085) 6.347 4.976 ( -5.104 0.208 2.626) 5.744 5.273 ( 2.726 0.303 0.537) 2.795 5.337 ( 0.682 -0.415 -0.425) 0.905 5.494 ( 1.981 0.445 1.876) 2.764 5.534 ( 0.936 0.680 -0.156) 1.167 5.557 ( -4.001 -1.208 -0.643) 4.228 5.635 ( -1.281 0.192 2.826) 3.109 ======================= Grid point 257 (77/78) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 0.000 -0.338) 0.338 1.252 ( 0.000 0.000 -2.477) 2.477 1.252 ( 0.000 0.000 -2.477) 2.477 1.579 ( 0.000 0.000 -6.880) 6.880 1.579 ( 0.000 0.000 -6.880) 6.880 1.698 ( -0.000 -0.000 2.928) 2.928 1.987 ( -0.000 -0.000 5.681) 5.681 2.098 ( -0.000 -0.000 6.975) 6.975 2.098 ( -0.000 -0.000 6.975) 6.975 2.116 ( -0.000 -0.000 1.614) 1.614 2.369 ( -0.000 -0.000 7.914) 7.914 2.369 ( -0.000 -0.000 7.914) 7.914 2.748 ( 0.000 0.000 -4.822) 4.822 2.876 ( -0.000 -0.000 1.735) 1.735 2.876 ( -0.000 -0.000 1.735) 1.735 2.958 ( 0.000 0.000 -4.701) 4.701 3.097 ( 0.000 0.000 -12.292) 12.292 3.312 ( 0.000 0.000 -2.316) 2.316 3.312 ( 0.000 0.000 -2.316) 2.316 3.380 ( 0.000 0.000 -4.726) 4.726 3.585 ( -0.000 -0.000 1.597) 1.597 3.718 ( 0.000 0.000 -2.724) 2.724 4.003 ( 0.000 0.000 -7.512) 7.512 4.003 ( 0.000 0.000 -7.512) 7.512 4.130 ( -0.000 -0.000 0.815) 0.815 4.223 ( 0.000 0.000 -8.973) 8.973 4.298 ( -0.000 -0.000 0.650) 0.650 4.298 ( -0.000 -0.000 0.650) 0.650 4.520 ( -0.000 -0.000 0.296) 0.296 4.604 ( -0.000 -0.000 0.081) 0.081 4.669 ( 0.000 0.000 -0.275) 0.275 4.669 ( 0.000 0.000 -0.275) 0.275 4.837 ( -0.000 -0.000 2.570) 2.570 4.967 ( -0.000 -0.000 4.423) 4.423 4.990 ( -0.000 -0.000 5.265) 5.265 4.990 ( -0.000 -0.000 5.265) 5.265 5.283 ( 0.000 0.000 -0.831) 0.831 5.348 ( -0.000 -0.000 0.317) 0.317 5.509 ( 0.000 0.000 -1.088) 1.088 5.509 ( 0.000 0.000 -1.088) 1.088 5.551 ( -0.000 -0.000 1.519) 1.519 5.707 ( -0.000 -0.000 7.038) 7.038 ======================= Grid point 318 (78/78) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 3.35e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( -0.000 -0.000 0.000) 0.000 1.269 ( -0.000 -0.000 0.000) 0.000 1.269 ( -0.000 -0.000 0.000) 0.000 1.654 ( -0.000 -0.000 0.000) 0.000 1.667 ( -0.000 -0.000 0.000) 0.000 1.667 ( -0.000 -0.000 0.000) 0.000 1.901 ( -0.000 -0.000 0.000) 0.000 2.044 ( 0.000 0.000 -0.000) 0.000 2.044 ( 0.000 0.000 -0.000) 0.000 2.088 ( -0.000 -0.000 0.000) 0.000 2.213 ( -0.000 -0.000 0.000) 0.000 2.213 ( -0.000 -0.000 0.000) 0.000 2.799 ( -0.000 -0.000 0.000) 0.000 2.850 ( -0.000 -0.000 0.000) 0.000 2.850 ( -0.000 -0.000 0.000) 0.000 3.037 ( -0.000 -0.000 0.000) 0.000 3.292 ( -0.000 -0.000 0.000) 0.000 3.350 ( -0.000 -0.000 0.000) 0.000 3.350 ( -0.000 -0.000 0.000) 0.000 3.426 ( -0.000 -0.000 0.000) 0.000 3.527 ( -0.000 -0.000 0.000) 0.000 3.740 ( -0.000 -0.000 0.000) 0.000 4.142 ( -0.000 -0.000 0.000) 0.000 4.142 ( -0.000 -0.000 0.000) 0.000 4.236 ( -0.000 -0.000 0.000) 0.000 4.285 ( -0.000 -0.000 0.000) 0.000 4.285 ( -0.000 -0.000 0.000) 0.000 4.423 ( 0.000 0.000 -0.000) 0.000 4.515 ( -0.000 -0.000 0.000) 0.000 4.566 ( -0.000 -0.000 0.000) 0.000 4.706 ( -0.000 -0.000 0.000) 0.000 4.706 ( -0.000 -0.000 0.000) 0.000 4.731 ( -0.000 -0.000 0.000) 0.000 4.850 ( -0.000 -0.000 0.000) 0.000 4.850 ( -0.000 -0.000 0.000) 0.000 4.912 ( -0.000 -0.000 0.000) 0.000 5.292 ( -0.000 -0.000 0.000) 0.000 5.355 ( -0.000 -0.000 0.000) 0.000 5.500 ( -0.000 -0.000 0.000) 0.000 5.531 ( -0.000 -0.000 0.000) 0.000 5.531 ( -0.000 -0.000 0.000) 0.000 5.602 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/21504 10.0 15.483 15.483 22.662 -0.000 -0.000 0.000 3/21504 20.0 6.162 6.162 7.606 -0.000 -0.000 0.000 3/21504 30.0 3.437 3.437 4.024 -0.000 -0.000 0.000 3/21504 40.0 2.321 2.321 2.685 -0.000 -0.000 0.000 3/21504 50.0 1.755 1.755 2.036 -0.000 -0.000 0.000 3/21504 60.0 1.419 1.419 1.661 -0.000 -0.000 0.000 3/21504 70.0 1.198 1.198 1.415 -0.000 -0.000 0.000 3/21504 80.0 1.040 1.040 1.238 -0.000 -0.000 0.000 3/21504 90.0 0.921 0.921 1.105 -0.000 -0.000 0.000 3/21504 100.0 0.828 0.828 0.999 -0.000 -0.000 0.000 3/21504 110.0 0.753 0.753 0.912 -0.000 -0.000 0.000 3/21504 120.0 0.690 0.690 0.840 -0.000 -0.000 0.000 3/21504 130.0 0.638 0.638 0.778 -0.000 -0.000 0.000 3/21504 140.0 0.593 0.593 0.725 -0.000 -0.000 0.000 3/21504 150.0 0.554 0.554 0.679 -0.000 -0.000 0.000 3/21504 160.0 0.520 0.520 0.639 -0.000 -0.000 0.000 3/21504 170.0 0.490 0.490 0.603 -0.000 -0.000 0.000 3/21504 180.0 0.463 0.463 0.571 -0.000 -0.000 0.000 3/21504 190.0 0.439 0.439 0.542 -0.000 -0.000 0.000 3/21504 200.0 0.417 0.417 0.516 -0.000 -0.000 0.000 3/21504 210.0 0.398 0.398 0.492 -0.000 -0.000 0.000 3/21504 220.0 0.380 0.380 0.470 -0.000 -0.000 0.000 3/21504 230.0 0.364 0.364 0.451 -0.000 -0.000 0.000 3/21504 240.0 0.349 0.349 0.432 -0.000 -0.000 0.000 3/21504 250.0 0.335 0.335 0.416 -0.000 -0.000 0.000 3/21504 260.0 0.322 0.322 0.400 -0.000 -0.000 0.000 3/21504 270.0 0.311 0.311 0.386 -0.000 -0.000 0.000 3/21504 280.0 0.300 0.300 0.372 -0.000 -0.000 0.000 3/21504 290.0 0.289 0.289 0.360 -0.000 -0.000 0.000 3/21504 300.0 0.280 0.280 0.348 -0.000 -0.000 0.000 3/21504 310.0 0.271 0.271 0.337 -0.000 -0.000 0.000 3/21504 320.0 0.263 0.263 0.327 -0.000 -0.000 0.000 3/21504 330.0 0.255 0.255 0.317 -0.000 -0.000 0.000 3/21504 340.0 0.247 0.247 0.308 -0.000 -0.000 0.000 3/21504 350.0 0.240 0.240 0.299 -0.000 -0.000 0.000 3/21504 360.0 0.234 0.234 0.291 -0.000 -0.000 0.000 3/21504 370.0 0.227 0.227 0.283 -0.000 -0.000 0.000 3/21504 380.0 0.222 0.222 0.276 -0.000 -0.000 0.000 3/21504 390.0 0.216 0.216 0.269 -0.000 -0.000 0.000 3/21504 400.0 0.211 0.211 0.262 -0.000 -0.000 0.000 3/21504 410.0 0.205 0.205 0.256 -0.000 -0.000 0.000 3/21504 420.0 0.201 0.201 0.250 -0.000 -0.000 0.000 3/21504 430.0 0.196 0.196 0.244 -0.000 -0.000 0.000 3/21504 440.0 0.192 0.192 0.239 -0.000 -0.000 0.000 3/21504 450.0 0.187 0.187 0.234 -0.000 -0.000 0.000 3/21504 460.0 0.183 0.183 0.229 -0.000 -0.000 0.000 3/21504 470.0 0.179 0.179 0.224 -0.000 -0.000 0.000 3/21504 480.0 0.176 0.176 0.219 -0.000 -0.000 0.000 3/21504 490.0 0.172 0.172 0.215 -0.000 -0.000 0.000 3/21504 500.0 0.169 0.169 0.211 -0.000 -0.000 0.000 3/21504 510.0 0.165 0.165 0.206 -0.000 -0.000 0.000 3/21504 520.0 0.162 0.162 0.203 -0.000 -0.000 0.000 3/21504 530.0 0.159 0.159 0.199 -0.000 -0.000 0.000 3/21504 540.0 0.156 0.156 0.195 -0.000 -0.000 0.000 3/21504 550.0 0.154 0.154 0.192 -0.000 -0.000 0.000 3/21504 560.0 0.151 0.151 0.188 -0.000 -0.000 0.000 3/21504 570.0 0.148 0.148 0.185 -0.000 -0.000 0.000 3/21504 580.0 0.146 0.146 0.182 -0.000 -0.000 0.000 3/21504 590.0 0.143 0.143 0.179 -0.000 -0.000 0.000 3/21504 600.0 0.141 0.141 0.176 -0.000 -0.000 0.000 3/21504 610.0 0.139 0.139 0.173 -0.000 -0.000 0.000 3/21504 620.0 0.136 0.136 0.170 -0.000 -0.000 0.000 3/21504 630.0 0.134 0.134 0.167 -0.000 -0.000 0.000 3/21504 640.0 0.132 0.132 0.165 -0.000 -0.000 0.000 3/21504 650.0 0.130 0.130 0.162 -0.000 -0.000 0.000 3/21504 660.0 0.128 0.128 0.160 -0.000 -0.000 0.000 3/21504 670.0 0.126 0.126 0.158 -0.000 -0.000 0.000 3/21504 680.0 0.124 0.124 0.155 -0.000 -0.000 0.000 3/21504 690.0 0.123 0.123 0.153 -0.000 -0.000 0.000 3/21504 700.0 0.121 0.121 0.151 -0.000 -0.000 0.000 3/21504 710.0 0.119 0.119 0.149 -0.000 -0.000 0.000 3/21504 720.0 0.117 0.117 0.147 -0.000 -0.000 0.000 3/21504 730.0 0.116 0.116 0.145 -0.000 -0.000 0.000 3/21504 740.0 0.114 0.114 0.143 -0.000 -0.000 0.000 3/21504 750.0 0.113 0.113 0.141 -0.000 -0.000 0.000 3/21504 760.0 0.111 0.111 0.139 -0.000 -0.000 0.000 3/21504 770.0 0.110 0.110 0.137 -0.000 -0.000 0.000 3/21504 780.0 0.108 0.108 0.136 -0.000 -0.000 0.000 3/21504 790.0 0.107 0.107 0.134 -0.000 -0.000 0.000 3/21504 800.0 0.106 0.106 0.132 -0.000 -0.000 0.000 3/21504 810.0 0.104 0.104 0.131 -0.000 -0.000 0.000 3/21504 820.0 0.103 0.103 0.129 -0.000 -0.000 0.000 3/21504 830.0 0.102 0.102 0.127 -0.000 -0.000 0.000 3/21504 840.0 0.101 0.101 0.126 -0.000 -0.000 0.000 3/21504 850.0 0.100 0.100 0.124 -0.000 -0.000 0.000 3/21504 860.0 0.098 0.098 0.123 -0.000 -0.000 0.000 3/21504 870.0 0.097 0.097 0.122 -0.000 -0.000 0.000 3/21504 880.0 0.096 0.096 0.120 -0.000 -0.000 0.000 3/21504 890.0 0.095 0.095 0.119 -0.000 -0.000 0.000 3/21504 900.0 0.094 0.094 0.118 -0.000 -0.000 0.000 3/21504 910.0 0.093 0.093 0.116 -0.000 -0.000 0.000 3/21504 920.0 0.092 0.092 0.115 -0.000 -0.000 0.000 3/21504 930.0 0.091 0.091 0.114 -0.000 -0.000 0.000 3/21504 940.0 0.090 0.090 0.113 -0.000 -0.000 0.000 3/21504 950.0 0.089 0.089 0.111 -0.000 -0.000 0.000 3/21504 960.0 0.088 0.088 0.110 -0.000 -0.000 0.000 3/21504 970.0 0.087 0.087 0.109 -0.000 -0.000 0.000 3/21504 980.0 0.086 0.086 0.108 -0.000 -0.000 0.000 3/21504 990.0 0.086 0.086 0.107 -0.000 -0.000 0.000 3/21504 1000.0 0.085 0.085 0.106 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:34:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|