----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:35:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 36 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.855604549553434 2.803384593763041 3.755957626666663 b -4.855604549553425 2.803384593763041 3.755957626666663 c 0.000000000000005 -5.606769187526091 3.755957626666663 Atomic positions (fractional): *1 O 0.79097016883990 0.58974166925558 0.45537260284506 15.999 2 O 0.58974166925558 0.45537260284506 0.79097016883990 15.999 3 O 0.45537260284506 0.79097016883991 0.58974166925558 15.999 4 O 0.04462739715494 0.91025833074442 0.70902983116009 15.999 5 O 0.91025833074442 0.70902983116010 0.04462739715494 15.999 6 O 0.70902983116010 0.04462739715495 0.91025833074442 15.999 7 O 0.20902983116010 0.41025833074442 0.54462739715494 15.999 8 O 0.41025833074442 0.54462739715495 0.20902983116010 15.999 9 O 0.54462739715494 0.20902983116010 0.41025833074442 15.999 10 O 0.95537260284506 0.08974166925558 0.29097016883991 15.999 11 O 0.29097016883991 0.95537260284506 0.08974166925558 15.999 12 O 0.08974166925558 0.29097016883991 0.95537260284506 15.999 *13 Sr 0.88092962258739 0.25000000000000 0.61907037741262 87.620 14 Sr 0.61907037741262 0.88092962258739 0.25000000000000 87.620 15 Sr 0.11907037741261 0.75000000000000 0.38092962258738 87.620 16 Sr 0.75000000000000 0.38092962258739 0.11907037741262 87.620 17 Sr 0.38092962258739 0.11907037741262 0.75000000000000 87.620 18 Sr 0.25000000000000 0.61907037741262 0.88092962258739 87.620 *19 Y 0.75000000000000 0.75000000000000 0.75000000000000 88.906 20 Y 0.25000000000000 0.25000000000000 0.25000000000000 88.906 *21 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 22 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.711209099106860 0.000000000000000 0.000000000000000 b -4.855604549553430 8.410153781289132 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267872880000001 Atomic positions (fractional): *1 O 0.17894202185972 0.15665554413512 0.61202814698018 15.999 > 1 2 O 0.97771352227540 0.82105797814028 0.61202814698018 15.999 > 2 3 O 0.84334445586488 0.02228647772460 0.61202814698018 15.999 > 3 4 O 0.48998887746846 0.84560868852639 0.55463851968649 15.999 > 4 5 O 0.35561981105793 0.51001112253154 0.55463851968649 15.999 > 5 6 O 0.15439131147361 0.64438018894207 0.55463851968649 15.999 > 6 7 O 0.82105797814028 0.84334445586488 0.38797185301982 15.999 > 7 8 O 0.02228647772460 0.17894202185972 0.38797185301982 15.999 > 8 9 O 0.15665554413512 0.97771352227540 0.38797185301982 15.999 > 9 10 O 0.51001112253154 0.15439131147361 0.44536148031351 15.999 > 10 11 O 0.84560868852639 0.35561981105793 0.44536148031351 15.999 > 11 12 O 0.64438018894207 0.48998887746846 0.44536148031351 15.999 > 12 13 O 0.84560868852639 0.48998887746846 0.94536148031351 15.999 > 1 14 O 0.64438018894207 0.15439131147361 0.94536148031351 15.999 > 2 15 O 0.51001112253154 0.35561981105793 0.94536148031351 15.999 > 3 16 O 0.15665554413512 0.17894202185972 0.88797185301982 15.999 > 4 17 O 0.02228647772460 0.84334445586488 0.88797185301982 15.999 > 5 18 O 0.82105797814028 0.97771352227540 0.88797185301982 15.999 > 6 19 O 0.48772464480694 0.17667778919821 0.72130518635315 15.999 > 7 20 O 0.68895314439127 0.51227535519306 0.72130518635315 15.999 > 8 21 O 0.82332221080179 0.31104685560873 0.72130518635315 15.999 > 9 22 O 0.17667778919821 0.48772464480694 0.77869481364685 15.999 > 10 23 O 0.51227535519306 0.68895314439127 0.77869481364685 15.999 > 11 24 O 0.31104685560873 0.82332221080179 0.77869481364685 15.999 > 12 25 O 0.51227535519306 0.82332221080179 0.27869481364685 15.999 > 1 26 O 0.31104685560873 0.48772464480694 0.27869481364685 15.999 > 2 27 O 0.17667778919821 0.68895314439127 0.27869481364685 15.999 > 3 28 O 0.82332221080179 0.51227535519306 0.22130518635315 15.999 > 4 29 O 0.68895314439127 0.17667778919821 0.22130518635315 15.999 > 5 30 O 0.48772464480694 0.31104685560873 0.22130518635315 15.999 > 6 31 O 0.15439131147361 0.51001112253154 0.05463851968649 15.999 > 7 32 O 0.35561981105793 0.84560868852639 0.05463851968649 15.999 > 8 33 O 0.48998887746846 0.64438018894207 0.05463851968649 15.999 > 9 34 O 0.84334445586488 0.82105797814028 0.11202814698018 15.999 > 10 35 O 0.17894202185972 0.02228647772460 0.11202814698018 15.999 > 11 36 O 0.97771352227540 0.15665554413512 0.11202814698018 15.999 > 12 *37 Sr 0.29759628925405 0.96426295592072 0.58333333333333 87.620 > 13 38 Sr 0.03573704407928 0.33333333333333 0.58333333333333 87.620 > 14 39 Sr 0.70240371074595 0.03573704407928 0.41666666666667 87.620 > 15 40 Sr 0.33333333333333 0.29759628925405 0.41666666666667 87.620 > 16 41 Sr 0.96426295592072 0.66666666666667 0.41666666666667 87.620 > 17 42 Sr 0.66666666666667 0.70240371074595 0.58333333333333 87.620 > 18 43 Sr 0.96426295592072 0.29759628925405 0.91666666666667 87.620 > 13 44 Sr 0.70240371074595 0.66666666666667 0.91666666666667 87.620 > 14 45 Sr 0.36907037741262 0.36907037741262 0.75000000000000 87.620 > 15 46 Sr 0.00000000000000 0.63092962258739 0.75000000000000 87.620 > 16 47 Sr 0.63092962258739 0.00000000000000 0.75000000000000 87.620 > 17 48 Sr 0.33333333333333 0.03573704407928 0.91666666666667 87.620 > 18 49 Sr 0.63092962258739 0.63092962258739 0.25000000000000 87.620 > 13 50 Sr 0.36907037741262 0.00000000000000 0.25000000000000 87.620 > 14 51 Sr 0.03573704407928 0.70240371074595 0.08333333333333 87.620 > 15 52 Sr 0.66666666666667 0.96426295592072 0.08333333333333 87.620 > 16 53 Sr 0.29759628925405 0.33333333333333 0.08333333333333 87.620 > 17 54 Sr 0.00000000000000 0.36907037741262 0.25000000000000 87.620 > 18 *55 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 19 56 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 20 57 Y 0.66666666666667 0.33333333333333 0.08333333333333 88.906 > 19 58 Y 0.66666666666667 0.33333333333333 0.58333333333333 88.906 > 20 59 Y 0.33333333333333 0.66666666666667 0.41666666666667 88.906 > 19 60 Y 0.33333333333333 0.66666666666667 0.91666666666667 88.906 > 20 *61 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 21 62 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 22 63 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 21 64 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 22 65 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 21 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.711209099106860 0.000000000000000 0.000000000000000 b -4.855604549553430 8.410153781289132 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267872880000001 Atomic positions (fractional): *1 O 0.17894202185972 0.15665554413512 0.61202814698018 15.999 > 1 2 O 0.97771352227540 0.82105797814028 0.61202814698018 15.999 > 2 3 O 0.84334445586488 0.02228647772460 0.61202814698018 15.999 > 3 4 O 0.48998887746846 0.84560868852639 0.55463851968649 15.999 > 4 5 O 0.35561981105793 0.51001112253154 0.55463851968649 15.999 > 5 6 O 0.15439131147361 0.64438018894207 0.55463851968649 15.999 > 6 7 O 0.82105797814028 0.84334445586488 0.38797185301982 15.999 > 7 8 O 0.02228647772460 0.17894202185972 0.38797185301982 15.999 > 8 9 O 0.15665554413512 0.97771352227540 0.38797185301982 15.999 > 9 10 O 0.51001112253154 0.15439131147361 0.44536148031351 15.999 > 10 11 O 0.84560868852639 0.35561981105793 0.44536148031351 15.999 > 11 12 O 0.64438018894207 0.48998887746846 0.44536148031351 15.999 > 12 13 O 0.84560868852639 0.48998887746846 0.94536148031351 15.999 > 1 14 O 0.64438018894207 0.15439131147361 0.94536148031351 15.999 > 2 15 O 0.51001112253154 0.35561981105793 0.94536148031351 15.999 > 3 16 O 0.15665554413512 0.17894202185972 0.88797185301982 15.999 > 4 17 O 0.02228647772460 0.84334445586488 0.88797185301982 15.999 > 5 18 O 0.82105797814028 0.97771352227540 0.88797185301982 15.999 > 6 19 O 0.48772464480694 0.17667778919821 0.72130518635315 15.999 > 7 20 O 0.68895314439127 0.51227535519306 0.72130518635315 15.999 > 8 21 O 0.82332221080179 0.31104685560873 0.72130518635315 15.999 > 9 22 O 0.17667778919821 0.48772464480694 0.77869481364685 15.999 > 10 23 O 0.51227535519306 0.68895314439127 0.77869481364685 15.999 > 11 24 O 0.31104685560873 0.82332221080179 0.77869481364685 15.999 > 12 25 O 0.51227535519306 0.82332221080179 0.27869481364685 15.999 > 1 26 O 0.31104685560873 0.48772464480694 0.27869481364685 15.999 > 2 27 O 0.17667778919821 0.68895314439127 0.27869481364685 15.999 > 3 28 O 0.82332221080179 0.51227535519306 0.22130518635315 15.999 > 4 29 O 0.68895314439127 0.17667778919821 0.22130518635315 15.999 > 5 30 O 0.48772464480694 0.31104685560873 0.22130518635315 15.999 > 6 31 O 0.15439131147361 0.51001112253154 0.05463851968649 15.999 > 7 32 O 0.35561981105793 0.84560868852639 0.05463851968649 15.999 > 8 33 O 0.48998887746846 0.64438018894207 0.05463851968649 15.999 > 9 34 O 0.84334445586488 0.82105797814028 0.11202814698018 15.999 > 10 35 O 0.17894202185972 0.02228647772460 0.11202814698018 15.999 > 11 36 O 0.97771352227540 0.15665554413512 0.11202814698018 15.999 > 12 *37 Sr 0.29759628925405 0.96426295592072 0.58333333333333 87.620 > 13 38 Sr 0.03573704407928 0.33333333333333 0.58333333333333 87.620 > 14 39 Sr 0.70240371074595 0.03573704407928 0.41666666666667 87.620 > 15 40 Sr 0.33333333333333 0.29759628925405 0.41666666666667 87.620 > 16 41 Sr 0.96426295592072 0.66666666666667 0.41666666666667 87.620 > 17 42 Sr 0.66666666666667 0.70240371074595 0.58333333333333 87.620 > 18 43 Sr 0.96426295592072 0.29759628925405 0.91666666666667 87.620 > 13 44 Sr 0.70240371074595 0.66666666666667 0.91666666666667 87.620 > 14 45 Sr 0.36907037741262 0.36907037741262 0.75000000000000 87.620 > 15 46 Sr 0.00000000000000 0.63092962258739 0.75000000000000 87.620 > 16 47 Sr 0.63092962258739 0.00000000000000 0.75000000000000 87.620 > 17 48 Sr 0.33333333333333 0.03573704407928 0.91666666666667 87.620 > 18 49 Sr 0.63092962258739 0.63092962258739 0.25000000000000 87.620 > 13 50 Sr 0.36907037741262 0.00000000000000 0.25000000000000 87.620 > 14 51 Sr 0.03573704407928 0.70240371074595 0.08333333333333 87.620 > 15 52 Sr 0.66666666666667 0.96426295592072 0.08333333333333 87.620 > 16 53 Sr 0.29759628925405 0.33333333333333 0.08333333333333 87.620 > 17 54 Sr 0.00000000000000 0.36907037741262 0.25000000000000 87.620 > 18 *55 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 19 56 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 20 57 Y 0.66666666666667 0.33333333333333 0.08333333333333 88.906 > 19 58 Y 0.66666666666667 0.33333333333333 0.58333333333333 88.906 > 20 59 Y 0.33333333333333 0.66666666666667 0.41666666666667 88.906 > 19 60 Y 0.33333333333333 0.66666666666667 0.91666666666667 88.906 > 20 *61 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 21 62 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 22 63 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 21 64 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 22 65 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 21 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6403473 -0.0000000 0.0000000 0.0000000 4.6403473 0.0000000 0.0000000 0.0000000 5.5828942 -------------------------- Born effective charges -------------------------- 1 O -1.7688448 -0.4175096 -0.2204869 -0.4728894 -2.1015939 -0.3173645 -0.2392927 -0.4038339 -2.4023746 2 O -1.6328525 0.3943742 -0.1646023 0.3389944 -2.2375861 0.3496295 -0.2300841 0.4091505 -2.4023746 3 O -2.4039607 0.1062051 0.3850891 0.0508253 -1.4664780 -0.0322650 0.4693768 -0.0053166 -2.4023746 4 O -1.6328525 -0.3943742 0.1646023 -0.3389944 -2.2375861 0.3496295 0.2300841 0.4091505 -2.4023746 5 O -1.7688448 0.4175096 0.2204869 0.4728894 -2.1015939 -0.3173645 0.2392927 -0.4038339 -2.4023746 6 O -2.4039607 -0.1062051 -0.3850891 -0.0508253 -1.4664780 -0.0322650 -0.4693768 -0.0053166 -2.4023746 7 O -1.7688448 -0.4175096 -0.2204869 -0.4728894 -2.1015939 -0.3173645 -0.2392927 -0.4038339 -2.4023746 8 O -1.6328525 0.3943742 -0.1646023 0.3389944 -2.2375861 0.3496295 -0.2300841 0.4091505 -2.4023746 9 O -2.4039607 0.1062051 0.3850891 0.0508253 -1.4664780 -0.0322650 0.4693768 -0.0053166 -2.4023746 10 O -1.6328525 -0.3943742 0.1646023 -0.3389944 -2.2375861 0.3496295 0.2300841 0.4091505 -2.4023746 11 O -2.4039607 -0.1062051 -0.3850891 -0.0508253 -1.4664780 -0.0322650 -0.4693768 -0.0053166 -2.4023746 12 O -1.7688448 0.4175096 0.2204869 0.4728894 -2.1015939 -0.3173645 0.2392927 -0.4038339 -2.4023746 13 Sr 2.8895665 -0.1050020 0.3326473 -0.1050020 2.7683207 -0.1920540 0.2406898 -0.1389623 2.3661214 14 Sr 2.7076978 0.0000000 0.0000000 0.0000000 2.9501894 0.3841080 0.0000000 0.2779246 2.3661214 15 Sr 2.8895665 -0.1050020 0.3326473 -0.1050020 2.7683207 -0.1920540 0.2406898 -0.1389623 2.3661214 16 Sr 2.8895665 0.1050020 -0.3326473 0.1050020 2.7683207 -0.1920540 -0.2406898 -0.1389623 2.3661214 17 Sr 2.7076978 0.0000000 0.0000000 0.0000000 2.9501894 0.3841080 0.0000000 0.2779246 2.3661214 18 Sr 2.8895665 0.1050020 -0.3326473 0.1050020 2.7683207 -0.1920540 -0.2406898 -0.1389623 2.3661214 19 Y 2.1809691 0.0000000 0.0000000 0.0000000 2.1809691 0.0000000 0.0000000 0.0000000 6.2055201 20 Y 2.1809691 0.0000000 0.0000000 0.0000000 2.1809691 0.0000000 0.0000000 0.0000000 6.2055201 21 Rh 0.9435161 0.0830332 0.0000000 -0.0830332 0.9435161 0.0000000 0.0000000 0.0000000 1.1103629 22 Rh 0.9435161 -0.0830332 0.0000000 0.0830332 0.9435161 0.0000000 0.0000000 0.0000000 1.1103629 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 303 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True ----- Solver_atoms: 1 -- 66 / 66 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.333 Solver_block: 200 / 240 - Time: 0.339 Solver_block: 240 / 240 - Time: 0.203 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.929 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 198/198 Permutation basis: 8193/8193 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 592 Number of blocks in projector: 303 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 275 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 234 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 83 Use standard eigh solver. Tree of FC basis block matrices: - (592, 573), data: False |-- (83, 79), data: True |-- (234, 228), data: True |-- (275, 266), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:35:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:35:30]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.855604549553434 2.803384593763041 3.755957626666663 b -4.855604549553425 2.803384593763041 3.755957626666663 c 0.000000000000005 -5.606769187526091 3.755957626666663 Atomic positions (fractional): 1 O 0.79097016883990 0.58974166925558 0.45537260284506 15.999 2 O 0.58974166925558 0.45537260284506 0.79097016883990 15.999 3 O 0.45537260284506 0.79097016883991 0.58974166925558 15.999 4 O 0.04462739715494 0.91025833074442 0.70902983116009 15.999 5 O 0.91025833074442 0.70902983116010 0.04462739715494 15.999 6 O 0.70902983116010 0.04462739715495 0.91025833074442 15.999 7 O 0.20902983116010 0.41025833074442 0.54462739715494 15.999 8 O 0.41025833074442 0.54462739715495 0.20902983116010 15.999 9 O 0.54462739715494 0.20902983116010 0.41025833074442 15.999 10 O 0.95537260284506 0.08974166925558 0.29097016883991 15.999 11 O 0.29097016883991 0.95537260284506 0.08974166925558 15.999 12 O 0.08974166925558 0.29097016883991 0.95537260284506 15.999 13 Sr 0.88092962258739 0.25000000000000 0.61907037741262 87.620 14 Sr 0.61907037741262 0.88092962258739 0.25000000000000 87.620 15 Sr 0.11907037741261 0.75000000000000 0.38092962258738 87.620 16 Sr 0.75000000000000 0.38092962258739 0.11907037741262 87.620 17 Sr 0.38092962258739 0.11907037741262 0.75000000000000 87.620 18 Sr 0.25000000000000 0.61907037741262 0.88092962258739 87.620 19 Y 0.75000000000000 0.75000000000000 0.75000000000000 88.906 20 Y 0.25000000000000 0.25000000000000 0.25000000000000 88.906 21 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 22 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.711209099106860 0.000000000000000 0.000000000000000 b -4.855604549553430 8.410153781289132 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267872880000001 Atomic positions (fractional): 1 O 0.17894202185972 0.15665554413512 0.61202814698018 15.999 > 1 2 O 0.97771352227540 0.82105797814028 0.61202814698018 15.999 > 2 3 O 0.84334445586488 0.02228647772460 0.61202814698018 15.999 > 3 4 O 0.48998887746846 0.84560868852639 0.55463851968649 15.999 > 4 5 O 0.35561981105793 0.51001112253154 0.55463851968649 15.999 > 5 6 O 0.15439131147361 0.64438018894207 0.55463851968649 15.999 > 6 7 O 0.82105797814028 0.84334445586488 0.38797185301982 15.999 > 7 8 O 0.02228647772460 0.17894202185972 0.38797185301982 15.999 > 8 9 O 0.15665554413512 0.97771352227540 0.38797185301982 15.999 > 9 10 O 0.51001112253154 0.15439131147361 0.44536148031351 15.999 > 10 11 O 0.84560868852639 0.35561981105793 0.44536148031351 15.999 > 11 12 O 0.64438018894207 0.48998887746846 0.44536148031351 15.999 > 12 13 O 0.84560868852639 0.48998887746846 0.94536148031351 15.999 > 1 14 O 0.64438018894207 0.15439131147361 0.94536148031351 15.999 > 2 15 O 0.51001112253154 0.35561981105793 0.94536148031351 15.999 > 3 16 O 0.15665554413512 0.17894202185972 0.88797185301982 15.999 > 4 17 O 0.02228647772460 0.84334445586488 0.88797185301982 15.999 > 5 18 O 0.82105797814028 0.97771352227540 0.88797185301982 15.999 > 6 19 O 0.48772464480694 0.17667778919821 0.72130518635315 15.999 > 7 20 O 0.68895314439127 0.51227535519306 0.72130518635315 15.999 > 8 21 O 0.82332221080179 0.31104685560873 0.72130518635315 15.999 > 9 22 O 0.17667778919821 0.48772464480694 0.77869481364685 15.999 > 10 23 O 0.51227535519306 0.68895314439127 0.77869481364685 15.999 > 11 24 O 0.31104685560873 0.82332221080179 0.77869481364685 15.999 > 12 25 O 0.51227535519306 0.82332221080179 0.27869481364685 15.999 > 1 26 O 0.31104685560873 0.48772464480694 0.27869481364685 15.999 > 2 27 O 0.17667778919821 0.68895314439127 0.27869481364685 15.999 > 3 28 O 0.82332221080179 0.51227535519306 0.22130518635315 15.999 > 4 29 O 0.68895314439127 0.17667778919821 0.22130518635315 15.999 > 5 30 O 0.48772464480694 0.31104685560873 0.22130518635315 15.999 > 6 31 O 0.15439131147361 0.51001112253154 0.05463851968649 15.999 > 7 32 O 0.35561981105793 0.84560868852639 0.05463851968649 15.999 > 8 33 O 0.48998887746846 0.64438018894207 0.05463851968649 15.999 > 9 34 O 0.84334445586488 0.82105797814028 0.11202814698018 15.999 > 10 35 O 0.17894202185972 0.02228647772460 0.11202814698018 15.999 > 11 36 O 0.97771352227540 0.15665554413512 0.11202814698018 15.999 > 12 37 Sr 0.29759628925405 0.96426295592072 0.58333333333333 87.620 > 37 38 Sr 0.03573704407928 0.33333333333333 0.58333333333333 87.620 > 38 39 Sr 0.70240371074595 0.03573704407928 0.41666666666667 87.620 > 39 40 Sr 0.33333333333333 0.29759628925405 0.41666666666667 87.620 > 40 41 Sr 0.96426295592072 0.66666666666667 0.41666666666667 87.620 > 41 42 Sr 0.66666666666667 0.70240371074595 0.58333333333333 87.620 > 42 43 Sr 0.96426295592072 0.29759628925405 0.91666666666667 87.620 > 37 44 Sr 0.70240371074595 0.66666666666667 0.91666666666667 87.620 > 38 45 Sr 0.36907037741262 0.36907037741262 0.75000000000000 87.620 > 39 46 Sr 0.00000000000000 0.63092962258739 0.75000000000000 87.620 > 40 47 Sr 0.63092962258739 0.00000000000000 0.75000000000000 87.620 > 41 48 Sr 0.33333333333333 0.03573704407928 0.91666666666667 87.620 > 42 49 Sr 0.63092962258739 0.63092962258739 0.25000000000000 87.620 > 37 50 Sr 0.36907037741262 0.00000000000000 0.25000000000000 87.620 > 38 51 Sr 0.03573704407928 0.70240371074595 0.08333333333333 87.620 > 39 52 Sr 0.66666666666667 0.96426295592072 0.08333333333333 87.620 > 40 53 Sr 0.29759628925405 0.33333333333333 0.08333333333333 87.620 > 41 54 Sr 0.00000000000000 0.36907037741262 0.25000000000000 87.620 > 42 55 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 55 56 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 56 57 Y 0.66666666666667 0.33333333333333 0.08333333333333 88.906 > 55 58 Y 0.66666666666667 0.33333333333333 0.58333333333333 88.906 > 56 59 Y 0.33333333333333 0.66666666666667 0.41666666666667 88.906 > 55 60 Y 0.33333333333333 0.66666666666667 0.91666666666667 88.906 > 56 61 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 61 62 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 62 63 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 61 64 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 62 65 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 61 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6403473 -0.0000000 0.0000000 0.0000000 4.6403473 0.0000000 0.0000000 0.0000000 5.5828942 -------------------------- Born effective charges -------------------------- 1 O -1.7688448 -0.4175096 -0.2204869 -0.4728894 -2.1015939 -0.3173645 -0.2392927 -0.4038339 -2.4023746 2 O -1.6328525 0.3943742 -0.1646023 0.3389944 -2.2375861 0.3496295 -0.2300841 0.4091505 -2.4023746 3 O -2.4039607 0.1062051 0.3850891 0.0508253 -1.4664780 -0.0322650 0.4693768 -0.0053166 -2.4023746 4 O -1.6328525 -0.3943742 0.1646023 -0.3389944 -2.2375861 0.3496295 0.2300841 0.4091505 -2.4023746 5 O -1.7688448 0.4175096 0.2204869 0.4728894 -2.1015939 -0.3173645 0.2392927 -0.4038339 -2.4023746 6 O -2.4039607 -0.1062051 -0.3850891 -0.0508253 -1.4664780 -0.0322650 -0.4693768 -0.0053166 -2.4023746 7 O -1.7688448 -0.4175096 -0.2204869 -0.4728894 -2.1015939 -0.3173645 -0.2392927 -0.4038339 -2.4023746 8 O -1.6328525 0.3943742 -0.1646023 0.3389944 -2.2375861 0.3496295 -0.2300841 0.4091505 -2.4023746 9 O -2.4039607 0.1062051 0.3850891 0.0508253 -1.4664780 -0.0322650 0.4693768 -0.0053166 -2.4023746 10 O -1.6328525 -0.3943742 0.1646023 -0.3389944 -2.2375861 0.3496295 0.2300841 0.4091505 -2.4023746 11 O -2.4039607 -0.1062051 -0.3850891 -0.0508253 -1.4664780 -0.0322650 -0.4693768 -0.0053166 -2.4023746 12 O -1.7688448 0.4175096 0.2204869 0.4728894 -2.1015939 -0.3173645 0.2392927 -0.4038339 -2.4023746 13 Sr 2.8895665 -0.1050020 0.3326473 -0.1050020 2.7683207 -0.1920540 0.2406898 -0.1389623 2.3661214 14 Sr 2.7076978 0.0000000 0.0000000 0.0000000 2.9501894 0.3841080 0.0000000 0.2779246 2.3661214 15 Sr 2.8895665 -0.1050020 0.3326473 -0.1050020 2.7683207 -0.1920540 0.2406898 -0.1389623 2.3661214 16 Sr 2.8895665 0.1050020 -0.3326473 0.1050020 2.7683207 -0.1920540 -0.2406898 -0.1389623 2.3661214 17 Sr 2.7076978 0.0000000 0.0000000 0.0000000 2.9501894 0.3841080 0.0000000 0.2779246 2.3661214 18 Sr 2.8895665 0.1050020 -0.3326473 0.1050020 2.7683207 -0.1920540 -0.2406898 -0.1389623 2.3661214 19 Y 2.1809691 0.0000000 0.0000000 0.0000000 2.1809691 0.0000000 0.0000000 0.0000000 6.2055201 20 Y 2.1809691 0.0000000 0.0000000 0.0000000 2.1809691 0.0000000 0.0000000 0.0000000 6.2055201 21 Rh 0.9435161 0.0830332 0.0000000 -0.0830332 0.9435161 0.0000000 0.0000000 0.0000000 1.1103629 22 Rh 0.9435161 -0.0830332 0.0000000 0.0830332 0.9435161 0.0000000 0.0000000 0.0000000 1.1103629 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, 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[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:35:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:35:37]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.855604549553434 2.803384593763041 3.755957626666663 b -4.855604549553425 2.803384593763041 3.755957626666663 c 0.000000000000005 -5.606769187526091 3.755957626666663 Atomic positions (fractional): 1 O 0.79097016883990 0.58974166925558 0.45537260284506 15.999 2 O 0.58974166925558 0.45537260284506 0.79097016883990 15.999 3 O 0.45537260284506 0.79097016883991 0.58974166925558 15.999 4 O 0.04462739715494 0.91025833074442 0.70902983116009 15.999 5 O 0.91025833074442 0.70902983116010 0.04462739715494 15.999 6 O 0.70902983116010 0.04462739715495 0.91025833074442 15.999 7 O 0.20902983116010 0.41025833074442 0.54462739715494 15.999 8 O 0.41025833074442 0.54462739715495 0.20902983116010 15.999 9 O 0.54462739715494 0.20902983116010 0.41025833074442 15.999 10 O 0.95537260284506 0.08974166925558 0.29097016883991 15.999 11 O 0.29097016883991 0.95537260284506 0.08974166925558 15.999 12 O 0.08974166925558 0.29097016883991 0.95537260284506 15.999 13 Sr 0.88092962258739 0.25000000000000 0.61907037741262 87.620 14 Sr 0.61907037741262 0.88092962258739 0.25000000000000 87.620 15 Sr 0.11907037741261 0.75000000000000 0.38092962258738 87.620 16 Sr 0.75000000000000 0.38092962258739 0.11907037741262 87.620 17 Sr 0.38092962258739 0.11907037741262 0.75000000000000 87.620 18 Sr 0.25000000000000 0.61907037741262 0.88092962258739 87.620 19 Y 0.75000000000000 0.75000000000000 0.75000000000000 88.906 20 Y 0.25000000000000 0.25000000000000 0.25000000000000 88.906 21 Rh 0.50000000000000 0.50000000000000 0.50000000000000 102.906 22 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.711209099106860 0.000000000000000 0.000000000000000 b -4.855604549553430 8.410153781289132 0.000000000000000 c 0.000000000000000 0.000000000000000 11.267872880000001 Atomic positions (fractional): 1 O 0.17894202185972 0.15665554413512 0.61202814698018 15.999 > 1 2 O 0.97771352227540 0.82105797814028 0.61202814698018 15.999 > 2 3 O 0.84334445586488 0.02228647772460 0.61202814698018 15.999 > 3 4 O 0.48998887746846 0.84560868852639 0.55463851968649 15.999 > 4 5 O 0.35561981105793 0.51001112253154 0.55463851968649 15.999 > 5 6 O 0.15439131147361 0.64438018894207 0.55463851968649 15.999 > 6 7 O 0.82105797814028 0.84334445586488 0.38797185301982 15.999 > 7 8 O 0.02228647772460 0.17894202185972 0.38797185301982 15.999 > 8 9 O 0.15665554413512 0.97771352227540 0.38797185301982 15.999 > 9 10 O 0.51001112253154 0.15439131147361 0.44536148031351 15.999 > 10 11 O 0.84560868852639 0.35561981105793 0.44536148031351 15.999 > 11 12 O 0.64438018894207 0.48998887746846 0.44536148031351 15.999 > 12 13 O 0.84560868852639 0.48998887746846 0.94536148031351 15.999 > 1 14 O 0.64438018894207 0.15439131147361 0.94536148031351 15.999 > 2 15 O 0.51001112253154 0.35561981105793 0.94536148031351 15.999 > 3 16 O 0.15665554413512 0.17894202185972 0.88797185301982 15.999 > 4 17 O 0.02228647772460 0.84334445586488 0.88797185301982 15.999 > 5 18 O 0.82105797814028 0.97771352227540 0.88797185301982 15.999 > 6 19 O 0.48772464480694 0.17667778919821 0.72130518635315 15.999 > 7 20 O 0.68895314439127 0.51227535519306 0.72130518635315 15.999 > 8 21 O 0.82332221080179 0.31104685560873 0.72130518635315 15.999 > 9 22 O 0.17667778919821 0.48772464480694 0.77869481364685 15.999 > 10 23 O 0.51227535519306 0.68895314439127 0.77869481364685 15.999 > 11 24 O 0.31104685560873 0.82332221080179 0.77869481364685 15.999 > 12 25 O 0.51227535519306 0.82332221080179 0.27869481364685 15.999 > 1 26 O 0.31104685560873 0.48772464480694 0.27869481364685 15.999 > 2 27 O 0.17667778919821 0.68895314439127 0.27869481364685 15.999 > 3 28 O 0.82332221080179 0.51227535519306 0.22130518635315 15.999 > 4 29 O 0.68895314439127 0.17667778919821 0.22130518635315 15.999 > 5 30 O 0.48772464480694 0.31104685560873 0.22130518635315 15.999 > 6 31 O 0.15439131147361 0.51001112253154 0.05463851968649 15.999 > 7 32 O 0.35561981105793 0.84560868852639 0.05463851968649 15.999 > 8 33 O 0.48998887746846 0.64438018894207 0.05463851968649 15.999 > 9 34 O 0.84334445586488 0.82105797814028 0.11202814698018 15.999 > 10 35 O 0.17894202185972 0.02228647772460 0.11202814698018 15.999 > 11 36 O 0.97771352227540 0.15665554413512 0.11202814698018 15.999 > 12 37 Sr 0.29759628925405 0.96426295592072 0.58333333333333 87.620 > 37 38 Sr 0.03573704407928 0.33333333333333 0.58333333333333 87.620 > 38 39 Sr 0.70240371074595 0.03573704407928 0.41666666666667 87.620 > 39 40 Sr 0.33333333333333 0.29759628925405 0.41666666666667 87.620 > 40 41 Sr 0.96426295592072 0.66666666666667 0.41666666666667 87.620 > 41 42 Sr 0.66666666666667 0.70240371074595 0.58333333333333 87.620 > 42 43 Sr 0.96426295592072 0.29759628925405 0.91666666666667 87.620 > 37 44 Sr 0.70240371074595 0.66666666666667 0.91666666666667 87.620 > 38 45 Sr 0.36907037741262 0.36907037741262 0.75000000000000 87.620 > 39 46 Sr 0.00000000000000 0.63092962258739 0.75000000000000 87.620 > 40 47 Sr 0.63092962258739 0.00000000000000 0.75000000000000 87.620 > 41 48 Sr 0.33333333333333 0.03573704407928 0.91666666666667 87.620 > 42 49 Sr 0.63092962258739 0.63092962258739 0.25000000000000 87.620 > 37 50 Sr 0.36907037741262 0.00000000000000 0.25000000000000 87.620 > 38 51 Sr 0.03573704407928 0.70240371074595 0.08333333333333 87.620 > 39 52 Sr 0.66666666666667 0.96426295592072 0.08333333333333 87.620 > 40 53 Sr 0.29759628925405 0.33333333333333 0.08333333333333 87.620 > 41 54 Sr 0.00000000000000 0.36907037741262 0.25000000000000 87.620 > 42 55 Y 0.00000000000000 0.00000000000000 0.75000000000000 88.906 > 55 56 Y 0.00000000000000 0.00000000000000 0.25000000000000 88.906 > 56 57 Y 0.66666666666667 0.33333333333333 0.08333333333333 88.906 > 55 58 Y 0.66666666666667 0.33333333333333 0.58333333333333 88.906 > 56 59 Y 0.33333333333333 0.66666666666667 0.41666666666667 88.906 > 55 60 Y 0.33333333333333 0.66666666666667 0.91666666666667 88.906 > 56 61 Rh 0.00000000000000 0.00000000000000 0.50000000000000 102.906 > 61 62 Rh 0.00000000000000 0.00000000000000 0.00000000000000 102.906 > 62 63 Rh 0.66666666666667 0.33333333333333 0.83333333333333 102.906 > 61 64 Rh 0.66666666666667 0.33333333333333 0.33333333333333 102.906 > 62 65 Rh 0.33333333333333 0.66666666666667 0.16666666666667 102.906 > 61 66 Rh 0.33333333333333 0.66666666666667 0.66666666666667 102.906 > 62 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6403473 -0.0000000 0.0000000 0.0000000 4.6403473 0.0000000 0.0000000 0.0000000 5.5828942 -------------------------- Born effective charges -------------------------- 1 O -1.7688448 -0.4175096 -0.2204869 -0.4728894 -2.1015939 -0.3173645 -0.2392927 -0.4038339 -2.4023746 2 O -1.6328525 0.3943742 -0.1646023 0.3389944 -2.2375861 0.3496295 -0.2300841 0.4091505 -2.4023746 3 O -2.4039607 0.1062051 0.3850891 0.0508253 -1.4664780 -0.0322650 0.4693768 -0.0053166 -2.4023746 4 O -1.6328525 -0.3943742 0.1646023 -0.3389944 -2.2375861 0.3496295 0.2300841 0.4091505 -2.4023746 5 O -1.7688448 0.4175096 0.2204869 0.4728894 -2.1015939 -0.3173645 0.2392927 -0.4038339 -2.4023746 6 O -2.4039607 -0.1062051 -0.3850891 -0.0508253 -1.4664780 -0.0322650 -0.4693768 -0.0053166 -2.4023746 7 O -1.7688448 -0.4175096 -0.2204869 -0.4728894 -2.1015939 -0.3173645 -0.2392927 -0.4038339 -2.4023746 8 O -1.6328525 0.3943742 -0.1646023 0.3389944 -2.2375861 0.3496295 -0.2300841 0.4091505 -2.4023746 9 O -2.4039607 0.1062051 0.3850891 0.0508253 -1.4664780 -0.0322650 0.4693768 -0.0053166 -2.4023746 10 O -1.6328525 -0.3943742 0.1646023 -0.3389944 -2.2375861 0.3496295 0.2300841 0.4091505 -2.4023746 11 O -2.4039607 -0.1062051 -0.3850891 -0.0508253 -1.4664780 -0.0322650 -0.4693768 -0.0053166 -2.4023746 12 O -1.7688448 0.4175096 0.2204869 0.4728894 -2.1015939 -0.3173645 0.2392927 -0.4038339 -2.4023746 13 Sr 2.8895665 -0.1050020 0.3326473 -0.1050020 2.7683207 -0.1920540 0.2406898 -0.1389623 2.3661214 14 Sr 2.7076978 0.0000000 0.0000000 0.0000000 2.9501894 0.3841080 0.0000000 0.2779246 2.3661214 15 Sr 2.8895665 -0.1050020 0.3326473 -0.1050020 2.7683207 -0.1920540 0.2406898 -0.1389623 2.3661214 16 Sr 2.8895665 0.1050020 -0.3326473 0.1050020 2.7683207 -0.1920540 -0.2406898 -0.1389623 2.3661214 17 Sr 2.7076978 0.0000000 0.0000000 0.0000000 2.9501894 0.3841080 0.0000000 0.2779246 2.3661214 18 Sr 2.8895665 0.1050020 -0.3326473 0.1050020 2.7683207 -0.1920540 -0.2406898 -0.1389623 2.3661214 19 Y 2.1809691 0.0000000 0.0000000 0.0000000 2.1809691 0.0000000 0.0000000 0.0000000 6.2055201 20 Y 2.1809691 0.0000000 0.0000000 0.0000000 2.1809691 0.0000000 0.0000000 0.0000000 6.2055201 21 Rh 0.9435161 0.0830332 0.0000000 -0.0830332 0.9435161 0.0000000 0.0000000 0.0000000 1.1103629 22 Rh 0.9435161 -0.0830332 0.0000000 0.0830332 0.9435161 0.0000000 0.0000000 0.0000000 1.1103629 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.62, Number of G-points: 287, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/44) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.498 ( 0.000 0.000 0.000) 0.000 3.531 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.344 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.664 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.212 ( 0.000 0.000 0.000) 0.000 5.895 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 0.000 0.000) 0.000 6.461 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 7.213 ( 0.000 0.000 0.000) 0.000 7.642 ( 0.000 0.000 0.000) 0.000 7.677 ( 0.000 0.000 0.000) 0.000 7.677 ( 0.000 0.000 0.000) 0.000 8.542 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.045 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 9.425 ( 0.000 0.000 0.000) 0.000 10.192 ( 0.000 0.000 0.000) 0.000 10.192 ( 0.000 0.000 0.000) 0.000 11.152 ( 0.000 0.000 0.000) 0.000 11.152 ( 0.000 0.000 0.000) 0.000 11.347 ( 0.000 0.000 0.000) 0.000 11.347 ( 0.000 0.000 0.000) 0.000 11.367 ( 0.000 0.000 0.000) 0.000 11.367 ( 0.000 0.000 0.000) 0.000 12.033 ( 0.000 0.000 0.000) 0.000 12.115 ( 0.000 0.000 0.000) 0.000 12.283 ( 0.000 0.000 0.000) 0.000 12.283 ( 0.000 0.000 0.000) 0.000 13.955 ( 0.000 0.000 0.000) 0.000 14.173 ( 0.000 0.000 0.000) 0.000 14.514 ( 0.000 0.000 0.000) 0.000 14.783 ( 0.000 0.000 0.000) 0.000 14.783 ( 0.000 0.000 0.000) 0.000 15.541 ( 0.000 0.000 0.000) 0.000 15.541 ( 0.000 0.000 0.000) 0.000 15.715 ( 0.000 0.000 0.000) 0.000 15.791 ( 0.000 0.000 0.000) 0.000 15.791 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.030 ( 0.000 0.000 0.000) 0.000 16.286 ( 0.000 0.000 0.000) 0.000 17.126 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/44) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 16.592 9.579 22.001) 29.173 0.679 ( 18.177 10.495 25.161) 32.766 1.263 ( 33.506 19.345 45.264) 59.545 3.178 ( -4.174 -2.410 -6.019) 7.711 3.292 ( 5.056 2.919 -0.630) 5.872 3.390 ( -11.681 -6.744 -3.371) 13.903 3.479 ( -1.023 -0.591 -2.030) 2.349 3.564 ( -1.042 -0.601 1.545) 1.958 3.630 ( -2.457 -1.419 4.226) 5.090 3.679 ( 0.688 0.397 5.429) 5.487 3.843 ( 7.967 4.600 -4.578) 10.276 3.854 ( 4.684 2.704 -1.803) 5.701 4.246 ( -4.366 -2.520 10.768) 11.890 4.346 ( -3.540 -2.044 2.055) 4.575 4.408 ( 1.232 0.711 5.264) 5.453 4.501 ( 1.731 0.999 -0.681) 2.111 4.580 ( -5.041 -2.910 4.442) 7.322 4.644 ( -2.342 -1.352 0.932) 2.861 4.958 ( -0.901 -0.520 -4.414) 4.535 5.066 ( 2.226 1.285 0.381) 2.598 5.178 ( 5.784 3.339 3.347) 7.470 5.189 ( 1.760 1.016 -2.596) 3.297 5.805 ( 15.946 9.207 -38.955) 43.088 5.829 ( 1.912 1.104 -13.155) 13.339 6.171 ( 12.774 7.375 -29.658) 33.123 6.174 ( -1.979 -1.143 -2.261) 3.215 6.183 ( 0.574 0.331 -5.541) 5.580 6.245 ( 2.048 1.182 -1.981) 3.085 6.361 ( -1.569 -0.906 -25.648) 25.712 6.367 ( -4.248 -2.452 -6.292) 7.978 7.132 ( -0.291 -0.168 26.146) 26.148 7.341 ( 2.637 1.522 7.012) 7.645 7.687 ( -2.261 -1.305 5.415) 6.012 7.756 ( 2.097 1.210 8.300) 8.646 8.395 ( -26.366 -15.222 34.294) 45.858 8.544 ( -3.689 -2.130 6.172) 7.499 8.834 ( -7.781 -4.492 -13.238) 15.998 9.271 ( 11.690 6.749 -3.423) 13.926 9.381 ( -2.883 -1.665 -2.575) 4.209 9.596 ( 7.881 4.550 6.780) 11.349 10.152 ( -5.231 -3.020 2.528) 6.548 10.264 ( 2.784 1.607 -6.844) 7.561 11.140 ( -0.353 -0.204 -1.213) 1.280 11.198 ( 1.493 0.862 4.796) 5.096 11.331 ( -0.284 -0.164 -1.753) 1.784 11.348 ( 1.465 0.846 -1.836) 2.496 11.387 ( 0.443 0.256 2.003) 2.067 11.388 ( 0.122 0.070 3.267) 3.270 12.045 ( 0.902 0.521 -0.480) 1.147 12.198 ( -3.549 -2.049 -5.087) 6.533 12.329 ( 6.936 4.005 -4.079) 8.988 12.954 ( -36.328 -20.974 50.580) 65.711 14.170 ( -10.529 -6.079 22.228) 25.336 14.230 ( -1.528 -0.882 10.393) 10.541 14.530 ( 3.004 1.734 -2.389) 4.212 14.786 ( 0.529 0.306 -0.383) 0.721 15.287 ( -7.426 -4.288 9.163) 12.550 15.492 ( -5.893 -3.402 -5.631) 8.832 15.520 ( -1.939 -1.120 -0.258) 2.254 15.589 ( -1.621 -0.936 -6.585) 6.845 15.668 ( 0.910 0.525 -8.276) 8.343 16.014 ( 0.118 0.068 -2.710) 2.714 16.288 ( 7.904 4.563 13.868) 16.601 16.405 ( 1.277 0.737 14.986) 15.059 17.103 ( 0.589 0.340 -4.562) 4.613 17.533 ( 14.864 8.582 -26.608) 31.664 ======================= Grid point 2 (3/44) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 17.055 9.847 21.621) 29.246 1.345 ( 19.031 10.988 21.937) 31.051 2.423 ( 28.557 16.487 39.580) 51.516 2.878 ( -12.002 -6.929 -13.915) 19.639 3.010 ( -16.405 -9.472 -8.095) 20.600 3.426 ( 5.575 3.219 0.215) 6.441 3.514 ( 1.343 0.775 4.217) 4.493 3.654 ( 3.551 2.050 7.228) 8.310 3.678 ( 4.664 2.693 2.064) 5.767 3.814 ( 3.416 1.972 7.929) 8.856 3.887 ( 2.663 1.538 -3.362) 4.556 3.908 ( 5.677 3.278 -6.285) 9.082 4.280 ( -4.287 -2.475 -4.132) 6.448 4.301 ( -10.630 -6.137 0.486) 12.284 4.309 ( -1.780 -1.027 8.738) 8.977 4.518 ( -1.456 -0.841 10.687) 10.818 4.593 ( -4.670 -2.696 2.329) 5.874 4.648 ( -2.580 -1.489 -2.459) 3.863 4.796 ( -4.106 -2.371 -6.961) 8.422 5.148 ( 4.871 2.812 0.791) 5.680 5.230 ( 5.919 3.417 -6.241) 9.255 5.368 ( 5.980 3.453 6.220) 9.294 5.622 ( 0.174 0.101 -11.360) 11.362 5.659 ( 2.595 1.498 -18.053) 18.300 6.015 ( -4.162 -2.403 -13.904) 14.711 6.017 ( 4.994 2.883 -20.929) 21.709 6.110 ( -4.083 -2.358 -3.261) 5.733 6.131 ( 3.120 1.802 -6.218) 7.187 6.147 ( -5.653 -3.264 -7.636) 10.046 6.271 ( 2.011 1.161 -4.907) 5.429 7.426 ( 0.502 0.290 19.774) 19.782 7.515 ( 3.893 2.248 9.739) 10.726 7.730 ( -1.969 -1.137 7.473) 7.812 7.917 ( 0.751 0.434 9.427) 9.467 8.274 ( -13.376 -7.723 9.114) 17.934 8.493 ( -6.258 -3.613 -16.737) 18.230 8.574 ( -3.569 -2.061 10.851) 11.607 9.233 ( -2.939 -1.697 -10.988) 11.500 9.511 ( 11.770 6.795 2.179) 13.764 9.824 ( 7.272 4.199 4.685) 9.616 10.069 ( -7.941 -4.585 5.225) 10.554 10.214 ( -1.302 -0.751 -3.156) 3.496 11.122 ( 0.161 0.093 -0.476) 0.511 11.289 ( -1.668 -0.963 -1.020) 2.180 11.321 ( 2.651 1.531 5.800) 6.559 11.366 ( 2.297 1.326 -1.119) 2.879 11.441 ( 1.526 0.881 4.412) 4.751 11.452 ( 1.148 0.663 4.612) 4.799 12.017 ( -4.250 -2.454 -10.253) 11.367 12.020 ( -1.348 -0.778 -3.994) 4.286 12.438 ( 10.957 6.326 -6.685) 14.310 12.860 ( -19.167 -11.066 20.700) 30.303 14.285 ( 0.048 0.028 12.016) 12.016 14.353 ( -0.540 -0.312 11.371) 11.388 14.559 ( 4.393 2.536 -5.353) 7.375 14.783 ( -0.280 -0.162 -1.890) 1.918 15.256 ( -5.791 -3.344 6.894) 9.605 15.276 ( -2.752 -1.589 -9.150) 9.686 15.457 ( -1.540 -0.889 -8.650) 8.831 15.457 ( -3.918 -2.262 -0.620) 4.566 15.686 ( 2.691 1.554 2.033) 3.714 15.966 ( -0.202 -0.117 -4.817) 4.822 16.558 ( 1.215 0.701 15.344) 15.408 16.704 ( 6.828 3.942 16.840) 18.595 17.033 ( 0.721 0.416 -8.497) 8.538 17.454 ( 4.223 2.438 -15.760) 16.498 ======================= Grid point 3 (4/44) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 16.852 9.729 20.427) 28.212 1.968 ( 18.797 10.852 16.601) 27.325 2.397 ( -14.863 -8.581 -18.016) 24.882 2.541 ( -18.500 -10.681 -11.684) 24.349 3.308 ( 17.419 10.057 23.312) 30.789 3.513 ( 2.071 1.196 1.280) 2.713 3.570 ( -1.595 -0.921 4.812) 5.152 3.728 ( -3.817 -2.204 -4.673) 6.423 3.904 ( 11.333 6.543 2.370) 13.299 3.939 ( 4.582 2.645 1.682) 5.552 3.950 ( 5.152 2.974 2.543) 6.470 3.982 ( 6.343 3.662 3.583) 8.154 4.033 ( -7.331 -4.232 -3.946) 9.339 4.248 ( -0.729 -0.421 1.391) 1.625 4.348 ( -4.312 -2.489 -1.052) 5.089 4.359 ( -12.732 -7.351 -11.924) 18.929 4.502 ( -2.866 -1.655 9.817) 10.360 4.663 ( -3.551 -2.050 -7.354) 8.420 4.699 ( -3.090 -1.784 21.334) 21.630 4.988 ( 3.735 2.156 -32.677) 32.961 5.386 ( 6.887 3.976 3.965) 8.886 5.466 ( -2.240 -1.293 3.041) 3.992 5.571 ( -2.774 -1.602 4.658) 5.654 5.602 ( 4.000 2.309 -3.365) 5.714 5.867 ( 3.934 2.271 -8.304) 9.466 5.874 ( 4.220 2.436 -11.961) 12.915 5.962 ( -5.259 -3.036 -2.509) 6.571 5.975 ( -7.122 -4.112 0.098) 8.224 6.158 ( 3.735 2.157 -0.975) 4.422 6.227 ( -1.359 -0.785 -3.028) 3.411 7.652 ( 2.410 1.391 10.723) 11.078 7.729 ( 3.086 1.781 9.636) 10.273 7.771 ( 1.642 0.948 0.126) 1.900 7.940 ( -7.922 -4.574 3.357) 9.744 8.150 ( -6.775 -3.911 5.447) 9.532 8.208 ( 1.539 0.889 -17.543) 17.633 8.726 ( 1.385 0.800 16.208) 16.287 8.992 ( -4.177 -2.412 -15.049) 15.803 9.754 ( 11.136 6.429 -0.186) 12.860 9.922 ( -5.336 -3.081 0.950) 6.234 10.032 ( 0.644 0.372 6.320) 6.364 10.136 ( -2.815 -1.625 -2.931) 4.377 11.151 ( 1.810 1.045 1.957) 2.863 11.225 ( -2.116 -1.222 -2.763) 3.688 11.400 ( 2.349 1.356 -1.485) 3.092 11.402 ( -0.533 -0.308 3.181) 3.240 11.549 ( 0.986 0.569 7.116) 7.206 11.574 ( 3.443 1.988 4.781) 6.218 11.822 ( -3.127 -1.805 -4.918) 6.101 11.888 ( -2.627 -1.517 -9.204) 9.691 12.582 ( 12.231 7.062 -6.920) 15.727 12.731 ( -13.907 -8.029 10.339) 19.100 14.462 ( 1.226 0.708 11.128) 11.217 14.483 ( 1.179 0.681 9.756) 9.851 14.549 ( 3.388 1.956 -8.627) 9.472 14.677 ( -4.219 -2.436 -7.730) 9.137 15.217 ( 4.502 2.599 -4.118) 6.632 15.244 ( -4.628 -2.672 7.042) 8.841 15.345 ( 0.332 0.192 -5.988) 6.000 15.361 ( -4.392 -2.536 -0.414) 5.089 15.782 ( 2.126 1.228 5.031) 5.598 15.885 ( -1.127 -0.651 -5.774) 5.919 16.756 ( -0.046 -0.027 14.254) 14.254 16.916 ( 0.461 0.266 -11.730) 11.742 17.035 ( 5.104 2.947 15.804) 16.867 17.292 ( -1.230 -0.710 -14.683) 14.752 ======================= Grid point 8 (5/44) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( -0.000 15.862 26.809) 31.150 1.041 ( -0.000 14.643 30.110) 33.482 1.902 ( -0.000 21.774 56.455) 60.508 3.175 ( 0.000 -0.434 -5.990) 6.006 3.233 ( 0.000 0.972 -1.617) 1.887 3.391 ( 0.000 -5.657 -3.255) 6.527 3.481 ( 0.000 -1.238 -4.607) 4.770 3.541 ( -0.000 -2.362 4.019) 4.662 3.623 ( -0.000 -3.607 1.689) 3.983 3.745 ( -0.000 -0.314 7.365) 7.371 3.766 ( 0.000 4.361 -4.389) 6.187 3.846 ( -0.000 6.960 -2.141) 7.282 4.318 ( 0.000 -4.900 0.613) 4.938 4.418 ( 0.000 -0.358 -1.088) 1.146 4.445 ( -0.000 -4.525 12.706) 13.488 4.511 ( -0.000 -5.292 3.417) 6.300 4.659 ( -0.000 -5.033 5.169) 7.215 4.786 ( -0.000 8.609 11.778) 14.588 4.915 ( 0.000 -2.372 -6.486) 6.906 5.023 ( 0.000 -2.310 -2.494) 3.400 5.090 ( 0.000 8.536 -4.667) 9.728 5.306 ( -0.000 6.343 1.177) 6.451 5.385 ( 0.000 24.699 -21.727) 32.896 5.593 ( 0.000 1.908 -18.729) 18.826 5.968 ( 0.000 -1.878 -11.341) 11.495 6.010 ( 0.000 -2.581 -11.667) 11.949 6.104 ( 0.000 -3.559 -14.589) 15.017 6.144 ( 0.000 -4.970 -3.245) 5.936 6.251 ( 0.000 1.582 -1.209) 1.991 6.284 ( 0.000 -2.751 -7.339) 7.838 7.422 ( -0.000 -0.293 19.375) 19.377 7.449 ( -0.000 1.399 10.248) 10.343 7.806 ( -0.000 0.067 8.306) 8.306 7.849 ( -0.000 0.968 9.270) 9.321 8.529 ( 0.000 -17.185 -2.699) 17.396 8.645 ( -0.000 -4.395 9.341) 10.324 8.744 ( 0.000 -8.181 -15.717) 17.718 9.118 ( 0.000 12.546 -6.875) 14.306 9.391 ( -0.000 -6.964 4.140) 8.102 9.683 ( -0.000 9.765 5.448) 11.182 10.135 ( 0.000 -7.353 1.070) 7.431 10.286 ( -0.000 5.360 0.196) 5.363 11.104 ( 0.000 -4.709 -0.274) 4.717 11.281 ( -0.000 6.380 2.609) 6.893 11.297 ( 0.000 -1.347 -1.973) 2.389 11.315 ( -0.000 -1.568 2.208) 2.708 11.421 ( -0.000 2.370 2.770) 3.645 11.470 ( -0.000 2.781 5.678) 6.322 12.016 ( 0.000 -2.222 -2.350) 3.234 12.151 ( 0.000 -2.580 -8.389) 8.777 12.209 ( 0.000 7.195 -7.624) 10.483 13.263 ( 0.000 -19.351 6.553) 20.430 14.281 ( -0.000 0.992 7.160) 7.229 14.488 ( 0.000 3.501 -4.315) 5.556 14.517 ( -0.000 -21.048 18.786) 28.212 14.830 ( -0.000 2.857 1.249) 3.118 15.255 ( 0.000 -16.798 3.047) 17.073 15.349 ( 0.000 -5.649 -13.047) 14.218 15.529 ( 0.000 0.036 -2.982) 2.982 15.586 ( -0.000 0.114 3.653) 3.655 15.697 ( 0.000 4.966 -7.412) 8.922 16.148 ( -0.000 -6.886 9.631) 11.840 16.306 ( -0.000 4.019 12.052) 12.705 16.604 ( -0.000 -0.063 16.617) 16.617 17.025 ( 0.000 1.928 -8.095) 8.322 17.254 ( 0.000 21.837 -16.502) 27.370 ======================= Grid point 9 (6/44) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 5.309 14.204 25.879) 29.994 1.577 ( 6.252 13.501 26.485) 30.378 2.818 ( 4.411 13.827 31.669) 34.836 2.903 ( -10.003 -1.089 1.638) 10.195 3.114 ( -17.144 -6.188 -4.117) 18.685 3.361 ( 8.329 1.931 0.224) 8.553 3.501 ( 6.934 3.727 1.194) 7.962 3.649 ( 10.105 -1.815 -2.651) 10.603 3.662 ( 1.804 -1.422 2.879) 3.684 3.758 ( 0.768 2.090 3.129) 3.840 3.825 ( 2.514 1.634 -2.402) 3.842 3.918 ( 0.777 4.158 6.182) 7.490 4.232 ( -4.163 -3.732 -6.521) 8.590 4.378 ( -5.097 -6.017 -0.456) 7.899 4.411 ( -1.142 -0.917 3.305) 3.615 4.602 ( -3.362 -3.895 3.463) 6.202 4.617 ( -1.893 -5.245 -5.650) 7.939 4.760 ( -2.836 -2.271 6.637) 7.567 4.906 ( -7.729 8.120 0.763) 11.236 4.942 ( -3.825 -0.487 -12.081) 12.681 5.179 ( 8.060 4.504 3.220) 9.778 5.360 ( 6.980 6.411 0.052) 9.477 5.425 ( 7.922 7.663 -12.775) 16.872 5.537 ( 3.112 6.003 0.285) 6.767 5.767 ( -1.613 -1.148 -11.854) 12.018 5.828 ( -0.590 -4.580 -14.338) 15.064 5.993 ( 4.414 -3.097 -4.237) 6.857 6.052 ( 1.154 -3.241 -4.036) 5.303 6.152 ( -4.342 -2.262 -2.712) 5.597 6.254 ( -0.010 -0.323 -0.593) 0.675 7.597 ( 1.640 -0.022 9.337) 9.480 7.623 ( 0.533 0.442 11.897) 11.918 7.872 ( -3.848 0.272 6.525) 7.580 7.984 ( 3.107 3.559 1.444) 4.940 8.288 ( -2.845 -10.359 -9.983) 14.664 8.394 ( -9.769 -8.246 -11.178) 16.982 8.721 ( 0.408 -5.650 9.925) 11.427 9.082 ( -0.830 2.504 -12.843) 13.111 9.461 ( 5.950 -0.036 5.435) 8.058 9.851 ( 3.177 7.951 3.638) 9.304 10.085 ( 0.050 -8.153 1.416) 8.275 10.295 ( -4.782 4.136 0.484) 6.341 11.070 ( 2.435 -4.275 -1.352) 5.102 11.249 ( -1.198 -1.939 -1.231) 2.590 11.327 ( 2.456 2.186 -0.422) 3.315 11.406 ( 0.418 3.338 3.692) 4.995 11.513 ( 0.925 3.571 7.053) 7.959 11.572 ( -1.544 3.156 8.460) 9.160 11.913 ( -1.847 -3.763 -7.597) 8.677 11.967 ( -2.963 -2.244 -9.971) 10.641 12.273 ( 7.585 7.373 -4.379) 11.448 13.108 ( -8.396 -12.994 3.732) 15.915 14.400 ( 1.065 0.484 9.383) 9.456 14.470 ( 1.569 4.566 -6.304) 7.941 14.567 ( -3.257 -5.379 13.222) 14.641 14.812 ( -5.222 1.908 -1.947) 5.891 15.137 ( 0.161 -4.520 -4.962) 6.714 15.238 ( 5.688 -7.102 -3.601) 9.785 15.454 ( -5.814 -0.517 0.003) 5.836 15.564 ( -7.442 2.421 -1.262) 7.928 15.708 ( 3.246 1.883 4.054) 5.524 16.030 ( -11.983 -2.357 4.031) 12.860 16.637 ( 13.446 -3.096 8.485) 16.198 16.812 ( 1.991 -0.987 12.284) 12.484 16.945 ( 1.138 4.474 -6.460) 7.939 17.252 ( 2.074 9.821 -11.301) 15.115 ======================= Grid point 10 (7/44) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 8.557 12.120 23.518) 27.807 2.106 ( 8.648 12.676 21.477) 26.396 2.404 ( -20.710 -6.458 -12.443) 25.009 2.644 ( -23.509 -7.049 -9.895) 26.463 3.451 ( 5.362 5.267 8.682) 11.483 3.489 ( 4.333 1.271 -0.025) 4.515 3.628 ( 4.439 -0.096 2.038) 4.885 3.731 ( 4.190 -0.633 0.570) 4.276 3.764 ( -3.793 -1.776 -4.107) 5.866 3.894 ( 10.042 5.095 8.760) 14.266 3.940 ( 4.872 2.162 4.343) 6.876 3.966 ( 1.560 2.067 0.921) 2.749 4.056 ( -1.429 2.563 1.279) 3.201 4.294 ( -2.365 -4.829 0.698) 5.422 4.335 ( -7.220 -4.110 -8.168) 11.650 4.374 ( -1.965 -3.481 -7.330) 8.349 4.529 ( -4.846 -3.528 -12.165) 13.562 4.678 ( -8.003 1.729 2.222) 8.484 4.718 ( -4.928 4.603 -7.085) 9.781 5.067 ( -0.473 -2.177 27.182) 27.273 5.355 ( 4.415 4.464 1.496) 6.454 5.418 ( 6.108 3.770 -11.286) 13.375 5.546 ( -0.634 0.912 1.434) 1.814 5.627 ( 2.983 -1.683 2.678) 4.348 5.656 ( 6.808 -0.119 -10.510) 12.523 5.716 ( 7.703 5.858 -0.255) 9.681 5.941 ( 0.661 -4.946 -1.319) 5.161 6.060 ( -3.637 -0.261 1.670) 4.010 6.120 ( 5.065 -1.594 5.928) 7.958 6.237 ( -1.724 -1.366 1.542) 2.686 7.681 ( 1.266 -2.596 -1.535) 3.271 7.761 ( 1.558 1.558 3.451) 4.094 7.786 ( -4.995 -1.760 -7.598) 9.261 7.964 ( 2.954 3.621 -15.595) 16.280 8.074 ( -10.190 -6.905 3.157) 12.708 8.198 ( 3.050 0.409 -1.408) 3.384 8.812 ( 0.976 -5.761 -2.716) 6.444 8.903 ( -2.281 -3.287 5.099) 6.482 9.629 ( 9.404 3.214 -0.890) 9.978 9.947 ( -1.620 -2.604 1.882) 3.598 10.056 ( 2.072 0.678 -0.308) 2.202 10.233 ( -8.060 3.063 0.326) 8.629 11.070 ( 5.635 -4.202 -3.244) 7.742 11.208 ( -1.603 -1.901 1.489) 2.898 11.378 ( 1.442 4.273 -1.750) 4.837 11.440 ( -0.281 0.340 -0.699) 0.827 11.609 ( -2.176 0.988 0.938) 2.568 11.690 ( -2.690 2.411 8.619) 9.346 11.779 ( -0.972 -1.169 -9.318) 9.441 11.831 ( 0.892 -0.037 4.133) 4.229 12.399 ( 8.344 5.592 -4.409) 10.969 12.924 ( -9.535 -8.964 3.268) 13.489 14.437 ( 1.012 4.384 -8.103) 9.269 14.562 ( 2.962 1.057 9.503) 10.010 14.641 ( -4.628 -0.970 -0.209) 4.733 14.662 ( -5.805 -1.348 4.061) 7.212 15.121 ( 3.305 1.467 -3.153) 4.797 15.234 ( 4.442 -2.858 -1.513) 5.494 15.392 ( -4.763 -1.230 5.129) 7.107 15.452 ( -7.920 1.422 -0.660) 8.074 15.837 ( 1.696 0.300 5.659) 5.916 15.902 ( -6.752 -0.688 2.145) 7.118 16.721 ( 3.509 -2.820 -11.114) 11.991 16.881 ( 2.203 -3.188 5.513) 6.739 17.080 ( 5.624 2.265 -2.572) 6.586 17.226 ( -1.158 6.205 4.296) 7.635 ======================= Grid point 11 (8/44) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -23.423 -6.750 -13.055) 27.652 2.055 ( -27.106 -5.277 -13.070) 30.552 2.554 ( 10.039 10.872 19.061) 24.131 2.595 ( 9.750 11.493 17.242) 22.900 3.300 ( -27.276 -7.647 -16.364) 32.714 3.465 ( 0.771 -2.444 -6.134) 6.648 3.515 ( 0.353 0.814 -3.127) 3.251 3.753 ( -0.754 -4.001 0.198) 4.077 3.824 ( 6.524 -1.913 -3.333) 7.572 3.926 ( 6.152 3.848 -2.479) 7.668 3.934 ( -0.162 -4.504 -2.678) 5.242 3.990 ( -3.458 -2.856 -0.984) 4.591 4.064 ( -12.236 -2.853 -1.422) 12.644 4.241 ( 5.028 1.723 -15.634) 16.513 4.267 ( -4.348 -1.933 -0.166) 4.761 4.340 ( 5.498 -1.910 3.388) 6.735 4.435 ( 8.645 7.404 14.371) 18.332 4.619 ( -4.876 3.897 -0.426) 6.257 4.779 ( 0.042 6.583 6.748) 9.427 5.278 ( -1.519 -0.089 -2.661) 3.065 5.351 ( 1.690 -1.702 -3.869) 4.552 5.446 ( -2.241 1.363 -0.370) 2.649 5.589 ( 3.526 -1.987 2.720) 4.877 5.625 ( 2.174 2.160 16.213) 16.500 5.816 ( 10.870 2.440 -0.111) 11.141 5.923 ( 5.213 1.051 5.961) 7.988 5.936 ( 4.003 -1.113 6.268) 7.520 6.098 ( -0.171 2.983 5.156) 5.959 6.208 ( -1.930 -3.223 6.591) 7.586 6.331 ( 2.322 -2.416 17.080) 17.406 7.479 ( -3.589 -1.851 -21.129) 21.512 7.540 ( 1.602 -2.010 -16.071) 16.275 7.826 ( -3.815 -2.903 -1.249) 4.954 7.872 ( -0.165 1.688 -1.336) 2.159 7.986 ( 3.495 2.462 -8.331) 9.364 8.293 ( 8.186 4.949 -4.953) 10.772 8.635 ( -6.363 -7.565 4.602) 10.904 9.087 ( 5.842 0.782 9.569) 11.239 9.731 ( 7.074 -2.719 -6.691) 10.110 9.850 ( -3.584 -5.681 1.777) 6.948 10.053 ( -6.340 2.966 -3.973) 8.048 10.194 ( -1.143 5.667 2.398) 6.259 11.060 ( 4.966 -4.648 -4.047) 7.914 11.222 ( 0.689 -1.347 3.173) 3.516 11.361 ( 0.577 0.389 -5.435) 5.480 11.411 ( -1.687 -0.689 -1.882) 2.620 11.518 ( -3.151 0.270 -6.187) 6.948 11.603 ( -6.902 3.524 -1.093) 7.827 11.895 ( 3.477 0.967 10.647) 11.242 11.959 ( 2.648 1.454 6.770) 7.413 12.471 ( 7.471 4.010 -9.957) 13.078 12.764 ( -9.728 -6.215 3.969) 12.208 14.366 ( -1.533 3.085 -7.771) 8.501 14.428 ( -6.953 -2.952 -6.369) 9.880 14.703 ( -4.077 0.015 6.880) 7.997 14.746 ( 2.359 2.215 7.437) 8.110 15.099 ( 2.225 -1.648 -5.704) 6.340 15.306 ( 4.185 0.667 2.816) 5.088 15.364 ( -5.177 2.767 0.874) 5.935 15.431 ( 0.043 0.126 6.385) 6.386 15.775 ( -4.184 -2.402 -0.790) 4.888 15.995 ( -0.788 1.985 9.746) 9.977 16.564 ( 0.394 -1.038 -13.810) 13.855 16.824 ( -0.214 -5.973 -12.515) 13.869 17.084 ( -2.376 2.473 4.788) 5.889 17.425 ( 4.222 2.247 10.220) 11.284 ======================= Grid point 12 (9/44) ======================= q-point: (-0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( -25.060 -4.758 -11.303) 27.900 1.447 ( -29.586 -2.150 -10.174) 31.360 2.454 ( -41.996 -9.302 -19.029) 47.035 2.990 ( 9.499 8.689 12.159) 17.708 3.027 ( 7.474 9.688 14.952) 19.320 3.390 ( 3.972 -4.496 -6.027) 8.504 3.472 ( -1.835 -0.941 -2.001) 2.874 3.558 ( -1.325 -7.005 -10.094) 12.358 3.729 ( -5.886 -3.986 -2.620) 7.576 3.766 ( -10.853 -0.049 -4.618) 11.795 3.943 ( -1.005 -0.019 1.644) 1.927 3.971 ( 3.176 -1.632 0.893) 3.681 4.165 ( 2.617 0.246 -7.354) 7.809 4.210 ( 9.128 6.689 2.702) 11.635 4.243 ( 2.987 -0.152 0.803) 3.097 4.443 ( 8.676 -5.427 -0.264) 10.237 4.543 ( -4.777 0.751 3.190) 5.793 4.677 ( -2.086 4.439 -3.239) 5.878 4.925 ( 0.456 3.256 11.387) 11.852 5.173 ( -3.542 5.435 -5.347) 8.407 5.280 ( -4.337 -5.442 -0.732) 6.997 5.346 ( -2.868 -2.341 -6.633) 7.596 5.694 ( 8.317 4.371 5.467) 10.870 5.885 ( 0.455 -1.478 8.784) 8.919 5.996 ( 9.024 -0.546 2.431) 9.361 6.026 ( 8.668 2.157 -1.461) 9.051 6.200 ( 4.316 0.480 5.170) 6.751 6.229 ( -0.274 1.414 12.551) 12.633 6.304 ( 1.108 0.904 23.953) 23.996 6.619 ( -1.630 -3.807 32.243) 32.508 7.126 ( -0.430 -0.727 -27.876) 27.889 7.383 ( 2.056 -0.762 -10.427) 10.655 7.697 ( -4.821 -1.339 -3.140) 5.907 7.805 ( -1.200 -0.681 -8.467) 8.578 7.923 ( 6.486 2.953 -20.148) 21.371 8.355 ( 8.326 2.712 -7.026) 11.227 8.710 ( 0.707 -1.003 15.880) 15.927 9.244 ( 3.128 3.701 -1.671) 5.126 9.591 ( -4.994 -11.102 1.134) 12.227 9.875 ( -7.819 3.722 -6.095) 10.590 9.898 ( 5.234 -1.991 -0.495) 5.622 10.284 ( 1.059 5.178 2.942) 6.049 11.057 ( 4.885 -3.979 -1.819) 6.558 11.257 ( 0.569 -0.012 0.467) 0.736 11.304 ( -1.395 1.823 -4.713) 5.243 11.325 ( 0.828 -4.183 -2.371) 4.879 11.446 ( -2.774 2.083 -1.438) 3.755 11.525 ( -7.509 2.233 0.737) 7.869 12.023 ( 2.225 -1.049 2.210) 3.307 12.117 ( 2.762 1.241 9.452) 9.925 12.416 ( 5.738 3.164 -19.078) 20.172 12.623 ( -10.557 -3.747 3.286) 11.674 14.205 ( -7.377 -1.225 -5.561) 9.319 14.294 ( -2.522 0.410 -4.151) 4.875 14.683 ( -6.456 -0.778 3.208) 7.251 14.838 ( -1.917 2.385 2.536) 3.974 15.065 ( 5.864 -3.503 -3.820) 7.826 15.395 ( 1.096 5.710 2.185) 6.212 15.410 ( 4.301 -0.182 2.728) 5.097 15.534 ( 2.478 1.623 5.174) 5.962 15.707 ( -2.099 -2.850 1.229) 3.746 16.108 ( -3.904 2.604 10.386) 11.396 16.389 ( -0.927 -0.552 -10.999) 11.052 16.543 ( -5.539 -5.534 -15.341) 17.223 17.134 ( -1.429 0.542 4.110) 4.385 17.608 ( 3.601 0.595 7.763) 8.578 ======================= Grid point 13 (10/44) ======================= q-point: (-0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -26.624 0.000 0.000) 26.624 0.925 ( -31.103 0.000 0.000) 31.103 1.548 ( -51.316 0.000 0.000) 51.316 3.229 ( 1.796 -0.000 -0.000) 1.796 3.311 ( 8.646 -0.000 -0.000) 8.646 3.348 ( -3.075 0.000 0.000) 3.075 3.428 ( 8.468 -0.000 -0.000) 8.468 3.479 ( 1.692 -0.000 -0.000) 1.692 3.590 ( -3.945 0.000 0.000) 3.945 3.652 ( -2.509 0.000 0.000) 2.509 3.923 ( -3.751 0.000 0.000) 3.751 3.964 ( -4.714 0.000 0.000) 4.714 4.137 ( 1.581 -0.000 -0.000) 1.581 4.263 ( 3.493 -0.000 -0.000) 3.493 4.462 ( 10.370 -0.000 -0.000) 10.370 4.482 ( -1.533 0.000 0.000) 1.533 4.542 ( -4.192 0.000 0.000) 4.192 4.554 ( 1.735 -0.000 -0.000) 1.735 5.025 ( -2.218 0.000 0.000) 2.218 5.120 ( -3.956 0.000 0.000) 3.956 5.169 ( -4.359 0.000 0.000) 4.359 5.248 ( -1.701 0.000 0.000) 1.701 5.923 ( -0.989 0.000 0.000) 0.989 5.943 ( 11.445 -0.000 -0.000) 11.445 6.081 ( 5.343 -0.000 -0.000) 5.343 6.164 ( 7.763 -0.000 -0.000) 7.763 6.265 ( -1.618 0.000 0.000) 1.618 6.330 ( 6.169 -0.000 -0.000) 6.169 6.666 ( -0.677 0.000 0.000) 0.677 6.810 ( 2.802 -0.000 -0.000) 2.802 7.015 ( 5.991 -0.000 -0.000) 5.991 7.303 ( -2.725 0.000 0.000) 2.725 7.581 ( 0.100 -0.000 -0.000) 0.100 7.706 ( -1.708 0.000 0.000) 1.708 7.741 ( -2.567 0.000 0.000) 2.567 8.434 ( 6.692 -0.000 -0.000) 6.692 8.909 ( 6.227 -0.000 -0.000) 6.227 9.194 ( -1.260 0.000 0.000) 1.260 9.522 ( -3.771 0.000 0.000) 3.771 9.663 ( -12.502 0.000 0.000) 12.502 10.021 ( 9.726 -0.000 -0.000) 9.726 10.361 ( 1.669 -0.000 -0.000) 1.669 11.092 ( 4.053 -0.000 -0.000) 4.053 11.216 ( -3.601 0.000 0.000) 3.601 11.297 ( 2.385 -0.000 -0.000) 2.385 11.321 ( 2.196 -0.000 -0.000) 2.196 11.409 ( -2.459 0.000 0.000) 2.459 11.437 ( -6.072 0.000 0.000) 6.072 12.047 ( 0.648 -0.000 -0.000) 0.648 12.188 ( -4.181 0.000 0.000) 4.181 12.319 ( 5.689 -0.000 -0.000) 5.689 12.465 ( -10.871 0.000 0.000) 10.871 14.051 ( -6.347 0.000 0.000) 6.347 14.226 ( -2.996 0.000 0.000) 2.996 14.604 ( -5.728 0.000 0.000) 5.728 14.821 ( -2.720 0.000 0.000) 2.720 15.123 ( 7.087 -0.000 -0.000) 7.087 15.479 ( 3.602 -0.000 -0.000) 3.602 15.486 ( 3.442 -0.000 -0.000) 3.442 15.659 ( 5.345 -0.000 -0.000) 5.345 15.680 ( -0.064 0.000 0.000) 0.064 16.174 ( -6.068 0.000 0.000) 6.068 16.229 ( -9.263 0.000 0.000) 9.263 16.298 ( -0.724 0.000 0.000) 0.724 17.144 ( -1.125 0.000 0.000) 1.125 17.728 ( 3.650 -0.000 -0.000) 3.650 ======================= Grid point 16 (11/44) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( -0.000 13.575 23.941) 27.522 1.996 ( -0.000 12.259 26.486) 29.186 2.915 ( 0.000 -6.137 -8.627) 10.587 3.170 ( 0.000 0.400 -0.506) 0.645 3.207 ( -0.000 -1.967 1.744) 2.629 3.333 ( 0.000 -5.096 -14.904) 15.751 3.471 ( -0.000 7.221 13.173) 15.022 3.560 ( -0.000 9.803 18.022) 20.515 3.709 ( -0.000 1.197 3.415) 3.618 3.799 ( -0.000 4.216 2.260) 4.783 3.844 ( -0.000 2.752 4.971) 5.682 4.039 ( -0.000 3.105 7.362) 7.990 4.184 ( 0.000 -4.271 -2.946) 5.189 4.325 ( 0.000 -0.334 -26.152) 26.154 4.326 ( 0.000 -6.737 -2.130) 7.065 4.442 ( -0.000 -1.226 1.854) 2.223 4.675 ( 0.000 -2.265 -1.350) 2.637 4.760 ( 0.000 -2.388 0.076) 2.389 4.994 ( -0.000 1.123 1.999) 2.293 5.056 ( -0.000 4.360 -1.593) 4.642 5.223 ( -0.000 0.378 13.995) 14.000 5.274 ( 0.000 1.432 -3.406) 3.694 5.392 ( -0.000 9.164 3.715) 9.888 5.572 ( -0.000 7.863 -3.230) 8.501 5.614 ( 0.000 -4.660 -7.387) 8.734 5.658 ( 0.000 -5.283 -8.438) 9.956 5.936 ( -0.000 0.008 2.953) 2.953 5.951 ( 0.000 -2.673 -4.086) 4.883 6.148 ( -0.000 -2.425 1.931) 3.100 6.260 ( -0.000 -0.087 1.670) 1.673 7.667 ( -0.000 -5.269 3.688) 6.431 7.733 ( -0.000 0.232 5.709) 5.714 7.898 ( 0.000 5.857 -14.119) 15.285 7.989 ( -0.000 5.803 -0.618) 5.836 8.035 ( 0.000 -7.992 -17.816) 19.526 8.316 ( 0.000 -11.790 2.556) 12.064 8.726 ( 0.000 -5.969 2.249) 6.379 8.993 ( 0.000 -4.564 -2.659) 5.282 9.475 ( -0.000 3.318 1.437) 3.616 9.946 ( -0.000 8.078 3.263) 8.712 10.028 ( 0.000 -6.752 -0.033) 6.752 10.364 ( -0.000 2.820 0.087) 2.821 10.975 ( 0.000 -4.604 -3.652) 5.876 11.252 ( -0.000 -3.247 2.012) 3.820 11.334 ( -0.000 5.701 -0.773) 5.753 11.440 ( 0.000 1.306 -1.553) 2.030 11.643 ( -0.000 2.135 9.301) 9.543 11.717 ( -0.000 2.283 5.888) 6.315 11.822 ( 0.000 -1.813 -9.258) 9.434 11.826 ( 0.000 -1.186 -3.255) 3.464 12.263 ( -0.000 5.858 1.167) 5.973 13.072 ( 0.000 -10.057 -0.987) 10.105 14.420 ( 0.000 5.849 -7.317) 9.368 14.513 ( -0.000 0.011 9.486) 9.486 14.692 ( -0.000 -0.036 8.387) 8.387 14.828 ( 0.000 -1.036 -5.093) 5.197 15.084 ( 0.000 2.276 -2.213) 3.174 15.098 ( 0.000 -7.273 0.426) 7.285 15.485 ( 0.000 -0.800 -0.034) 0.800 15.631 ( 0.000 3.095 -2.684) 4.097 15.759 ( -0.000 0.646 9.904) 9.925 16.207 ( -0.000 -8.982 5.372) 10.466 16.483 ( 0.000 -0.940 -2.656) 2.818 16.845 ( 0.000 4.183 -11.015) 11.783 16.960 ( -0.000 -0.973 11.380) 11.421 17.265 ( -0.000 8.566 -0.518) 8.581 ======================= Grid point 17 (12/44) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 3.402 11.608 21.207) 24.414 2.400 ( -0.916 6.313 15.361) 16.633 2.569 ( -16.681 -0.906 -1.976) 16.822 2.824 ( -23.444 -3.101 -10.178) 25.745 3.305 ( 14.080 -2.532 -3.314) 14.684 3.372 ( 9.541 -0.200 -4.059) 10.371 3.517 ( 3.793 -2.438 -2.971) 5.400 3.728 ( 2.067 1.881 1.575) 3.208 3.772 ( 3.450 0.931 -0.269) 3.584 3.873 ( -3.016 -0.203 -5.127) 5.952 3.996 ( -4.675 -2.244 -1.550) 5.412 4.055 ( -2.365 -0.892 -13.499) 13.733 4.126 ( -2.705 -0.268 0.853) 2.849 4.200 ( 5.305 14.194 22.032) 26.740 4.288 ( -0.395 -3.858 -0.092) 3.879 4.387 ( -6.677 -3.453 0.787) 7.558 4.589 ( -6.817 -0.733 1.411) 7.000 4.739 ( -0.359 2.303 -2.754) 3.607 4.867 ( -11.205 1.302 -0.822) 11.310 5.142 ( 7.297 2.340 -0.359) 7.671 5.223 ( 1.686 1.590 -7.212) 7.575 5.413 ( 7.072 -0.603 -6.357) 9.528 5.505 ( 0.001 -3.757 -1.433) 4.021 5.547 ( 9.413 1.238 0.553) 9.511 5.620 ( -1.594 2.474 14.207) 14.508 5.729 ( 5.280 3.846 11.754) 13.448 5.894 ( -0.865 -2.587 2.846) 3.942 6.024 ( 5.138 -2.056 1.748) 5.804 6.216 ( 0.058 0.380 11.407) 11.414 6.291 ( -0.693 0.052 4.614) 4.666 7.510 ( 0.326 -5.754 -16.649) 17.618 7.628 ( -5.155 -3.972 -24.585) 25.432 7.781 ( 1.219 0.131 0.258) 1.253 7.873 ( -0.245 3.924 -1.867) 4.353 8.045 ( 7.066 5.957 -9.615) 13.337 8.213 ( -9.357 -7.651 3.991) 12.729 8.720 ( 3.015 -5.952 0.092) 6.672 8.971 ( 0.201 -8.606 11.462) 14.334 9.523 ( 4.058 6.107 -6.538) 9.824 9.953 ( -2.023 -5.946 -0.167) 6.283 10.060 ( 1.673 6.364 1.654) 6.785 10.351 ( -4.366 2.091 -0.057) 4.842 10.911 ( 3.427 -4.233 -4.459) 7.039 11.243 ( -1.247 -3.321 2.937) 4.606 11.339 ( 0.724 3.216 -8.135) 8.778 11.427 ( 0.403 -0.118 1.318) 1.383 11.609 ( -2.379 -0.787 -8.931) 9.276 11.744 ( -1.821 2.059 3.150) 4.181 11.844 ( -0.128 1.508 7.371) 7.525 11.894 ( 1.371 2.216 7.285) 7.737 12.343 ( 2.024 3.102 1.069) 3.855 12.958 ( -3.217 -6.843 -0.814) 7.605 14.376 ( 0.105 5.119 -7.068) 8.728 14.638 ( -0.118 0.374 5.851) 5.864 14.691 ( -5.559 -1.473 -1.028) 5.842 14.793 ( -0.962 1.588 5.924) 6.209 15.058 ( 1.048 -1.891 -2.157) 3.055 15.144 ( 5.413 1.401 0.244) 5.597 15.462 ( -1.973 -0.967 0.212) 2.208 15.593 ( -6.304 2.850 2.005) 7.202 15.921 ( -0.242 -0.339 10.280) 10.288 16.065 ( -9.663 -3.377 3.886) 10.949 16.492 ( 6.324 -3.428 -8.445) 11.093 16.742 ( 3.582 0.262 -12.458) 12.965 17.087 ( 1.677 -0.191 6.440) 6.657 17.351 ( 0.087 5.460 4.870) 7.316 ======================= Grid point 18 (13/44) ======================= q-point: (-0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( -24.293 -4.088 -8.003) 25.902 2.286 ( -25.908 -1.933 -8.815) 27.434 2.744 ( 5.774 10.808 17.082) 21.023 2.871 ( 2.147 10.193 20.969) 23.413 3.295 ( 1.797 -6.139 -10.811) 12.561 3.409 ( 5.638 -1.265 -1.422) 5.951 3.513 ( -11.406 -6.113 -12.573) 18.043 3.644 ( 1.538 2.411 -0.450) 2.895 3.788 ( 0.040 -0.332 0.178) 0.379 3.797 ( -10.815 -6.708 -6.466) 14.275 3.868 ( 5.404 0.713 1.250) 5.593 3.971 ( 1.876 -1.774 -8.546) 8.927 4.052 ( 3.883 4.289 2.266) 6.213 4.234 ( 3.394 -5.504 -2.260) 6.850 4.288 ( -14.649 3.121 0.702) 14.995 4.371 ( -11.685 -4.025 0.261) 12.361 4.572 ( 2.697 5.299 9.108) 10.877 4.734 ( -2.064 2.587 2.412) 4.095 4.916 ( 1.294 6.118 8.349) 10.431 5.166 ( 4.398 2.155 -8.073) 9.443 5.247 ( 5.952 1.265 -2.795) 6.696 5.379 ( 1.361 -7.097 -5.906) 9.333 5.470 ( 7.330 -0.696 -3.073) 7.979 5.739 ( 3.374 1.782 2.144) 4.377 5.780 ( 5.144 8.468 5.566) 11.365 5.886 ( 4.753 -1.798 0.989) 5.177 6.029 ( 7.081 -5.373 2.371) 9.200 6.223 ( 0.362 1.333 31.922) 31.952 6.324 ( -1.601 0.810 6.440) 6.685 6.468 ( 6.744 -0.049 15.140) 16.574 7.183 ( -3.073 -1.920 -30.843) 31.055 7.291 ( 2.682 -3.005 -13.450) 14.040 7.767 ( 0.352 -0.107 -4.617) 4.632 7.837 ( -1.266 1.311 -6.163) 6.426 8.029 ( -10.118 -3.883 1.682) 10.967 8.104 ( 7.312 4.359 -6.722) 10.846 8.724 ( 0.570 -5.402 5.622) 7.817 9.141 ( 4.370 -1.699 13.611) 14.396 9.500 ( 5.112 1.759 -13.427) 14.475 9.868 ( -3.000 -4.140 0.515) 5.139 10.122 ( -2.251 3.309 -0.060) 4.003 10.298 ( -4.303 2.765 0.854) 5.185 10.893 ( 5.392 -3.313 -3.290) 7.132 11.236 ( 0.011 -1.583 0.606) 1.695 11.273 ( 1.139 -2.102 -3.024) 3.855 11.408 ( -2.992 1.312 -3.679) 4.921 11.512 ( -1.288 1.548 -1.728) 2.654 11.740 ( -5.915 2.618 2.017) 6.776 11.949 ( 2.120 -0.537 4.296) 4.820 12.022 ( 2.667 1.723 5.817) 6.627 12.369 ( -0.344 1.219 -2.334) 2.656 12.855 ( -4.673 -3.536 0.637) 5.895 14.334 ( -0.569 2.874 -4.232) 5.148 14.487 ( -10.373 -1.487 -2.232) 10.714 14.791 ( 2.875 1.276 5.162) 6.045 14.843 ( -2.316 1.033 3.930) 4.677 15.013 ( -0.461 -1.472 -3.598) 3.915 15.254 ( 6.540 0.932 0.847) 6.660 15.422 ( -2.199 -0.336 -0.138) 2.229 15.568 ( -5.451 2.896 3.978) 7.343 15.849 ( -8.432 -4.018 2.339) 9.629 16.165 ( 0.257 3.191 11.637) 12.070 16.399 ( 0.627 -0.984 -8.552) 8.632 16.606 ( 1.735 -3.807 -13.494) 14.127 17.162 ( 0.317 0.475 3.002) 3.056 17.475 ( 3.605 2.002 4.497) 6.101 ======================= Grid point 19 (14/44) ======================= q-point: (-0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -26.369 0.000 0.000) 26.369 1.815 ( -28.871 0.000 0.000) 28.871 2.943 ( -39.026 0.000 0.000) 39.026 3.047 ( 5.529 -0.000 -0.000) 5.529 3.190 ( 5.066 -0.000 -0.000) 5.066 3.195 ( 3.498 -0.000 -0.000) 3.498 3.409 ( -5.855 0.000 0.000) 5.855 3.459 ( 1.321 -0.000 -0.000) 1.321 3.740 ( -3.356 0.000 0.000) 3.356 3.845 ( 10.207 -0.000 -0.000) 10.207 3.942 ( 1.261 -0.000 -0.000) 1.261 3.998 ( -18.813 0.000 0.000) 18.813 4.034 ( 9.856 -0.000 -0.000) 9.856 4.190 ( 4.765 -0.000 -0.000) 4.765 4.251 ( 8.113 -0.000 -0.000) 8.113 4.272 ( -4.683 0.000 0.000) 4.683 4.638 ( -1.388 0.000 0.000) 1.388 4.727 ( -4.903 0.000 0.000) 4.903 5.053 ( 0.144 -0.000 -0.000) 0.144 5.148 ( 2.093 -0.000 -0.000) 2.093 5.284 ( -0.414 0.000 0.000) 0.414 5.306 ( -0.201 0.000 0.000) 0.201 5.581 ( 10.703 -0.000 -0.000) 10.703 5.845 ( 9.737 -0.000 -0.000) 9.737 5.890 ( 2.142 -0.000 -0.000) 2.142 5.967 ( 3.567 -0.000 -0.000) 3.567 6.138 ( 8.462 -0.000 -0.000) 8.462 6.322 ( -2.138 0.000 0.000) 2.138 6.689 ( 3.966 -0.000 -0.000) 3.966 6.700 ( 3.889 -0.000 -0.000) 3.889 6.782 ( 3.714 -0.000 -0.000) 3.714 7.242 ( 4.551 -0.000 -0.000) 4.551 7.690 ( -3.839 0.000 0.000) 3.839 7.762 ( -1.986 0.000 0.000) 1.986 7.876 ( -8.299 0.000 0.000) 8.299 8.201 ( 8.373 -0.000 -0.000) 8.373 8.778 ( 2.700 -0.000 -0.000) 2.700 9.274 ( -3.382 0.000 0.000) 3.382 9.471 ( 9.135 -0.000 -0.000) 9.135 9.830 ( 0.084 -0.000 -0.000) 0.084 10.029 ( -10.354 0.000 0.000) 10.354 10.307 ( 1.058 -0.000 -0.000) 1.058 10.938 ( 5.804 -0.000 -0.000) 5.804 11.240 ( 1.451 -0.000 -0.000) 1.451 11.267 ( 1.305 -0.000 -0.000) 1.305 11.331 ( -3.977 0.000 0.000) 3.977 11.489 ( -2.327 0.000 0.000) 2.327 11.661 ( -7.931 0.000 0.000) 7.931 11.999 ( 2.025 -0.000 -0.000) 2.025 12.138 ( 5.555 -0.000 -0.000) 5.555 12.312 ( -3.659 0.000 0.000) 3.659 12.761 ( -7.392 0.000 0.000) 7.392 14.303 ( -1.664 0.000 0.000) 1.664 14.307 ( -10.514 0.000 0.000) 10.514 14.795 ( -5.569 0.000 0.000) 5.569 14.925 ( 5.616 -0.000 -0.000) 5.616 14.931 ( -3.862 0.000 0.000) 3.862 15.357 ( 5.597 -0.000 -0.000) 5.597 15.405 ( 0.222 -0.000 -0.000) 0.222 15.569 ( -0.598 0.000 0.000) 0.598 15.747 ( -4.947 0.000 0.000) 4.947 16.288 ( -0.863 0.000 0.000) 0.863 16.335 ( -2.052 0.000 0.000) 2.052 16.433 ( -3.274 0.000 0.000) 3.274 17.180 ( -0.858 0.000 0.000) 0.858 17.583 ( 5.452 -0.000 -0.000) 5.452 ======================= Grid point 24 (15/44) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.505 ( 0.000 -3.873 -7.163) 8.143 2.654 ( -0.000 11.120 20.302) 23.148 2.698 ( -0.000 1.616 2.051) 2.611 3.049 ( -0.000 4.881 8.616) 9.902 3.093 ( 0.000 0.639 -3.245) 3.307 3.221 ( 0.000 -3.082 -3.464) 4.636 3.360 ( 0.000 -5.787 -5.624) 8.070 3.650 ( 0.000 -4.224 -13.579) 14.221 3.768 ( -0.000 3.207 2.824) 4.273 3.785 ( 0.000 -2.161 -7.857) 8.148 3.940 ( -0.000 6.180 0.940) 6.251 4.042 ( 0.000 -3.589 -4.149) 5.486 4.139 ( 0.000 -6.135 0.317) 6.143 4.312 ( -0.000 0.111 3.680) 3.682 4.442 ( -0.000 -2.396 2.538) 3.490 4.518 ( -0.000 7.180 10.104) 12.396 4.698 ( 0.000 2.374 -2.763) 3.643 4.726 ( -0.000 6.623 9.595) 11.659 4.945 ( 0.000 1.466 -3.407) 3.709 5.088 ( 0.000 0.669 -1.059) 1.253 5.209 ( 0.000 -0.927 -5.366) 5.445 5.292 ( 0.000 1.241 -2.191) 2.518 5.374 ( 0.000 -7.323 -8.142) 10.951 5.400 ( -0.000 0.905 2.220) 2.397 5.762 ( -0.000 7.379 2.773) 7.883 5.790 ( -0.000 -0.295 0.471) 0.556 5.951 ( 0.000 -6.805 0.128) 6.806 6.207 ( -0.000 1.202 35.556) 35.576 6.358 ( -0.000 0.593 4.028) 4.072 6.376 ( -0.000 2.290 11.572) 11.796 7.229 ( 0.000 -1.892 -24.105) 24.179 7.270 ( 0.000 -6.103 -23.710) 24.483 7.763 ( 0.000 -0.340 -1.276) 1.321 7.898 ( 0.000 4.759 -9.935) 11.016 7.916 ( -0.000 1.443 1.401) 2.011 8.289 ( -0.000 -5.047 2.806) 5.775 8.641 ( 0.000 -2.762 -0.295) 2.778 9.062 ( -0.000 -9.847 15.814) 18.629 9.436 ( 0.000 8.192 -12.624) 15.049 9.925 ( 0.000 -3.286 -0.161) 3.290 10.122 ( -0.000 3.827 2.015) 4.325 10.396 ( -0.000 1.342 -0.145) 1.350 10.801 ( 0.000 -3.033 -3.416) 4.568 11.248 ( 0.000 0.401 -5.989) 6.002 11.250 ( -0.000 -3.616 1.662) 3.980 11.455 ( -0.000 1.392 1.338) 1.930 11.527 ( 0.000 0.749 -5.392) 5.443 11.831 ( -0.000 2.238 3.255) 3.950 11.918 ( -0.000 -0.169 4.222) 4.226 11.986 ( -0.000 1.795 4.718) 5.048 12.378 ( -0.000 1.164 2.064) 2.370 12.917 ( 0.000 -3.671 -1.209) 3.865 14.338 ( 0.000 3.201 -4.281) 5.345 14.708 ( 0.000 -0.964 -1.573) 1.845 14.726 ( -0.000 1.142 5.445) 5.564 14.875 ( -0.000 1.939 3.325) 3.849 15.000 ( 0.000 -3.248 -1.121) 3.436 15.118 ( -0.000 2.325 -0.518) 2.382 15.464 ( 0.000 -0.368 -0.713) 0.802 15.695 ( -0.000 2.480 2.356) 3.421 16.100 ( -0.000 1.959 14.198) 14.333 16.139 ( 0.000 -5.742 0.531) 5.766 16.323 ( 0.000 -2.043 -3.823) 4.335 16.537 ( 0.000 0.776 -15.619) 15.638 17.137 ( -0.000 -0.621 3.758) 3.809 17.434 ( -0.000 3.038 2.758) 4.103 ======================= Grid point 25 (16/44) ======================= q-point: (-0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( -18.579 0.000 0.000) 18.579 2.553 ( -18.283 0.000 0.000) 18.283 2.953 ( 1.339 -0.000 -0.000) 1.339 3.042 ( 2.687 -0.000 -0.000) 2.687 3.117 ( 0.342 -0.000 -0.000) 0.342 3.259 ( 9.395 -0.000 -0.000) 9.395 3.425 ( -4.539 0.000 0.000) 4.539 3.491 ( 14.532 -0.000 -0.000) 14.532 3.756 ( 3.619 -0.000 -0.000) 3.619 3.832 ( 2.779 -0.000 -0.000) 2.779 3.899 ( -5.895 0.000 0.000) 5.895 4.073 ( 4.851 -0.000 -0.000) 4.851 4.099 ( -3.154 0.000 0.000) 3.154 4.133 ( -19.213 0.000 0.000) 19.213 4.419 ( -3.978 0.000 0.000) 3.978 4.620 ( 1.749 -0.000 -0.000) 1.749 4.661 ( -21.800 0.000 0.000) 21.800 4.742 ( 2.834 -0.000 -0.000) 2.834 4.997 ( 8.680 -0.000 -0.000) 8.680 5.066 ( -1.424 0.000 0.000) 1.424 5.164 ( 0.371 -0.000 -0.000) 0.371 5.246 ( 2.482 -0.000 -0.000) 2.482 5.326 ( 6.613 -0.000 -0.000) 6.613 5.654 ( 17.219 -0.000 -0.000) 17.219 5.817 ( 3.673 -0.000 -0.000) 3.673 5.837 ( 1.440 -0.000 -0.000) 1.440 5.887 ( -0.281 0.000 0.000) 0.281 6.379 ( -1.332 0.000 0.000) 1.332 6.484 ( 3.651 -0.000 -0.000) 3.651 6.620 ( 1.442 -0.000 -0.000) 1.442 6.858 ( -2.885 0.000 0.000) 2.885 7.134 ( 2.121 -0.000 -0.000) 2.121 7.746 ( -0.655 0.000 0.000) 0.655 7.824 ( -2.301 0.000 0.000) 2.301 7.982 ( 5.710 -0.000 -0.000) 5.710 8.191 ( -10.466 0.000 0.000) 10.466 8.680 ( 4.963 -0.000 -0.000) 4.963 9.192 ( 6.160 -0.000 -0.000) 6.160 9.353 ( -1.537 0.000 0.000) 1.537 9.893 ( -2.176 0.000 0.000) 2.176 10.155 ( 0.052 -0.000 -0.000) 0.052 10.374 ( -3.473 0.000 0.000) 3.473 10.789 ( 3.394 -0.000 -0.000) 3.394 11.213 ( 0.436 -0.000 -0.000) 0.436 11.245 ( 0.275 -0.000 -0.000) 0.275 11.439 ( -3.092 0.000 0.000) 3.092 11.512 ( 0.841 -0.000 -0.000) 0.841 11.839 ( -3.361 0.000 0.000) 3.361 11.951 ( 0.992 -0.000 -0.000) 0.992 12.034 ( 1.429 -0.000 -0.000) 1.429 12.387 ( -1.323 0.000 0.000) 1.323 12.882 ( -1.511 0.000 0.000) 1.511 14.324 ( -0.096 0.000 0.000) 0.096 14.618 ( -8.929 0.000 0.000) 8.929 14.789 ( 2.424 -0.000 -0.000) 2.424 14.898 ( -1.035 0.000 0.000) 1.035 14.988 ( 0.493 -0.000 -0.000) 0.493 15.168 ( 5.485 -0.000 -0.000) 5.485 15.447 ( -1.460 0.000 0.000) 1.460 15.686 ( -4.716 0.000 0.000) 4.716 15.999 ( -11.048 0.000 0.000) 11.048 16.266 ( 1.476 -0.000 -0.000) 1.476 16.374 ( -0.536 0.000 0.000) 0.536 16.377 ( 6.729 -0.000 -0.000) 6.729 17.168 ( 1.173 -0.000 -0.000) 1.173 17.475 ( 1.424 -0.000 -0.000) 1.424 ======================= Grid point 57 (17/44) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( -0.000 0.000 33.755) 33.755 1.313 ( -0.000 0.000 33.755) 33.755 2.459 ( -0.000 0.000 56.104) 56.104 3.192 ( -0.000 -0.000 -0.118) 0.118 3.192 ( 0.000 -0.000 -0.118) 0.118 3.362 ( 0.000 -0.000 -5.139) 5.139 3.500 ( -0.000 -0.000 -5.523) 5.523 3.500 ( 0.000 -0.000 -5.523) 5.523 3.669 ( -0.000 0.000 6.448) 6.448 3.729 ( 0.000 -0.000 -1.471) 1.471 3.729 ( 0.000 -0.000 -1.471) 1.471 3.865 ( -0.000 0.000 9.871) 9.871 4.315 ( 0.000 -0.000 -5.542) 5.542 4.478 ( -0.000 0.000 0.621) 0.621 4.478 ( 0.000 0.000 0.621) 0.621 4.694 ( 0.000 -0.000 -28.303) 28.303 4.742 ( -0.000 0.000 1.837) 1.837 4.742 ( -0.000 0.000 1.837) 1.837 4.873 ( -0.000 0.000 24.292) 24.292 5.032 ( -0.000 0.000 5.318) 5.318 5.032 ( -0.000 0.000 5.318) 5.318 5.162 ( -0.000 -0.000 -2.508) 2.508 5.162 ( 0.000 -0.000 -2.508) 2.508 5.390 ( 0.000 -0.000 -8.781) 8.781 5.851 ( 0.000 -0.000 -11.832) 11.832 5.851 ( 0.000 -0.000 -11.832) 11.832 5.994 ( 0.000 -0.000 -8.677) 8.677 6.157 ( 0.000 -0.000 -11.872) 11.872 6.206 ( 0.000 -0.000 -0.567) 0.567 6.206 ( 0.000 -0.000 -0.567) 0.567 7.593 ( -0.000 0.000 13.022) 13.022 7.620 ( -0.000 0.000 11.801) 11.801 7.894 ( -0.000 0.000 1.992) 1.992 7.894 ( -0.000 0.000 1.992) 1.992 8.519 ( 0.000 -0.000 -20.664) 20.664 8.778 ( 0.000 -0.000 -7.544) 7.544 8.778 ( 0.000 -0.000 -7.544) 7.544 8.803 ( -0.000 0.000 8.689) 8.689 9.592 ( -0.000 0.000 4.974) 4.974 9.592 ( 0.000 0.000 4.974) 4.974 10.235 ( -0.000 0.000 1.026) 1.026 10.235 ( -0.000 -0.000 1.026) 1.026 11.178 ( 0.000 -0.000 -2.376) 2.376 11.178 ( 0.000 -0.000 -2.376) 2.376 11.316 ( -0.000 0.000 1.745) 1.745 11.316 ( -0.000 0.000 1.745) 1.745 11.516 ( -0.000 0.000 8.654) 8.654 11.516 ( -0.000 0.000 8.654) 8.654 12.025 ( 0.000 -0.000 -11.578) 11.578 12.025 ( 0.000 -0.000 -11.578) 11.578 12.060 ( -0.000 0.000 3.834) 3.834 13.351 ( 0.000 -0.000 -7.056) 7.056 14.368 ( -0.000 0.000 8.820) 8.820 14.394 ( 0.000 -0.000 -5.750) 5.750 14.805 ( -0.000 0.000 0.813) 0.813 14.805 ( 0.000 0.000 0.813) 0.813 15.205 ( 0.000 -0.000 -13.805) 13.805 15.462 ( 0.000 -0.000 -6.723) 6.723 15.462 ( 0.000 -0.000 -6.723) 6.723 15.620 ( -0.000 0.000 3.440) 3.440 15.620 ( -0.000 0.000 3.440) 3.440 16.476 ( -0.000 0.000 13.113) 13.113 16.476 ( -0.000 0.000 13.113) 13.113 16.754 ( 0.000 -0.000 -6.092) 6.092 16.806 ( -0.000 0.000 14.778) 14.778 16.920 ( 0.000 -0.000 -9.405) 9.405 ======================= Grid point 58 (18/44) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 3.639 2.101 32.264) 32.536 1.801 ( 4.899 2.828 30.223) 30.748 2.919 ( -17.241 -9.954 -3.156) 20.157 3.184 ( -16.350 -9.440 -5.905) 19.781 3.195 ( 7.206 4.160 36.598) 37.532 3.358 ( 6.127 3.538 3.973) 8.114 3.428 ( 9.638 5.564 1.960) 11.300 3.569 ( 7.764 4.482 -4.793) 10.166 3.700 ( -0.062 -0.036 0.989) 0.991 3.741 ( 2.687 1.551 -2.839) 4.205 3.773 ( 3.931 2.270 2.255) 5.069 3.999 ( 0.092 0.053 9.748) 9.748 4.185 ( -2.937 -1.696 -10.332) 10.874 4.337 ( -2.413 -1.393 -21.334) 21.515 4.447 ( -2.531 -1.461 -3.275) 4.390 4.472 ( -0.203 -0.117 2.073) 2.087 4.671 ( -2.458 -1.419 -4.796) 5.573 4.760 ( -2.701 -1.559 0.817) 3.223 4.930 ( -11.353 -6.555 -2.682) 13.381 5.096 ( 2.417 1.395 7.980) 8.454 5.180 ( 3.788 2.187 2.709) 5.145 5.221 ( 2.643 1.526 13.011) 13.364 5.332 ( 9.796 5.656 6.717) 13.156 5.406 ( 8.190 4.728 -2.840) 9.874 5.671 ( -2.727 -1.574 -6.988) 7.664 5.713 ( -1.716 -0.991 -10.561) 10.745 5.956 ( 4.477 2.585 -1.934) 5.520 6.005 ( 0.060 0.035 -9.220) 9.220 6.169 ( -2.278 -1.315 2.231) 3.449 6.246 ( 1.228 0.709 0.973) 1.720 7.725 ( -0.615 -0.355 4.403) 4.459 7.746 ( -1.049 -0.606 12.005) 12.066 7.843 ( 1.384 0.799 -13.186) 13.283 7.875 ( 0.081 0.047 -5.867) 5.867 8.190 ( -1.739 -1.004 -23.153) 23.240 8.482 ( -13.377 -7.723 0.591) 15.458 8.890 ( -0.167 -0.096 6.568) 6.570 8.892 ( 5.864 3.385 -4.305) 8.024 9.541 ( -2.561 -1.478 2.505) 3.875 9.779 ( 6.663 3.847 2.933) 8.234 10.189 ( -2.271 -1.311 -1.649) 3.097 10.260 ( -1.184 -0.683 1.406) 1.960 11.102 ( -0.151 -0.087 -2.998) 3.003 11.175 ( 1.537 0.888 -5.292) 5.581 11.320 ( -0.356 -0.205 2.271) 2.308 11.396 ( 2.071 1.196 2.890) 3.751 11.627 ( -0.614 -0.354 10.006) 10.031 11.663 ( 0.759 0.438 10.791) 10.827 11.855 ( -2.309 -1.333 -12.404) 12.687 11.858 ( -1.494 -0.863 -7.054) 7.262 12.183 ( 4.865 2.809 4.510) 7.205 13.205 ( -5.027 -2.902 -6.437) 8.668 14.337 ( 2.000 1.154 -6.669) 7.057 14.503 ( 1.518 0.876 9.769) 9.925 14.775 ( -2.992 -1.728 -1.039) 3.608 14.783 ( -4.254 -2.456 4.151) 6.431 15.062 ( 0.531 0.307 -7.124) 7.150 15.315 ( -2.740 -1.582 -5.077) 5.982 15.423 ( 0.184 0.107 -2.352) 2.362 15.586 ( -5.657 -3.266 4.465) 7.913 15.758 ( 3.791 2.189 7.472) 8.659 16.234 ( -18.674 -10.782 8.844) 23.306 16.733 ( 1.208 0.698 -12.319) 12.397 16.840 ( 8.679 5.011 12.289) 15.857 16.923 ( 9.314 5.378 -9.875) 14.601 16.981 ( 1.878 1.084 11.154) 11.363 ======================= Grid point 59 (19/44) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 6.446 3.722 28.931) 29.873 2.261 ( 6.199 3.579 25.274) 26.268 2.464 ( -22.485 -12.982 -5.135) 26.466 2.677 ( -22.295 -12.872 -11.620) 28.245 3.462 ( 2.652 1.531 0.548) 3.110 3.486 ( 1.157 0.668 0.905) 1.613 3.578 ( 8.954 5.170 -4.390) 11.233 3.741 ( 2.853 1.647 3.904) 5.108 3.767 ( 0.511 0.295 -0.013) 0.590 3.850 ( 0.557 0.322 -8.138) 8.163 3.983 ( -6.603 -3.812 1.962) 7.873 4.010 ( 9.380 5.415 19.643) 22.431 4.064 ( 3.954 2.283 -20.817) 21.311 4.081 ( 2.322 1.341 7.043) 7.536 4.340 ( -2.653 -1.531 -3.961) 5.007 4.463 ( -5.374 -3.103 0.553) 6.230 4.526 ( -12.282 -7.091 -2.349) 14.376 4.680 ( -6.881 -3.973 -0.170) 7.947 4.706 ( -0.914 -0.527 2.628) 2.831 5.200 ( 6.415 3.703 -9.465) 12.019 5.249 ( 4.656 2.688 -4.183) 6.812 5.406 ( 4.601 2.656 12.031) 13.152 5.483 ( 7.621 4.400 -10.428) 13.645 5.565 ( -1.834 -1.059 0.881) 2.293 5.655 ( 3.026 1.747 -0.141) 3.497 5.726 ( 5.561 3.211 22.834) 23.720 5.945 ( 1.673 0.966 -2.861) 3.452 6.052 ( 2.839 1.639 1.647) 3.668 6.245 ( 3.611 2.085 11.628) 12.353 6.277 ( -0.851 -0.491 3.447) 3.585 7.569 ( -1.033 -0.597 -19.451) 19.487 7.618 ( -5.480 -3.164 -23.329) 24.172 7.800 ( 2.301 1.329 -2.962) 3.980 7.849 ( -2.350 -1.357 7.695) 8.160 8.026 ( 8.999 5.196 -14.595) 17.916 8.235 ( -13.517 -7.804 1.115) 15.648 8.900 ( -4.292 -2.478 4.651) 6.796 8.992 ( 2.726 1.574 5.134) 6.022 9.554 ( 4.539 2.621 -4.074) 6.638 9.925 ( 4.836 2.792 2.166) 5.990 10.107 ( -2.859 -1.651 -2.877) 4.379 10.216 ( -4.853 -2.802 0.827) 5.664 11.099 ( 3.424 1.977 -3.121) 5.037 11.125 ( 0.623 0.360 -5.126) 5.177 11.351 ( 0.113 0.065 2.599) 2.602 11.446 ( -0.125 -0.072 1.585) 1.591 11.630 ( -3.741 -2.160 -12.758) 13.470 11.639 ( -3.067 -1.771 0.633) 3.597 11.825 ( 1.477 0.853 11.360) 11.487 11.888 ( 2.194 1.266 6.590) 7.060 12.316 ( 3.578 2.066 1.930) 4.560 13.023 ( -6.256 -3.612 -3.945) 8.231 14.299 ( 2.091 1.207 -5.713) 6.203 14.638 ( -7.309 -4.220 -3.306) 9.064 14.665 ( 2.320 1.340 9.342) 9.718 14.780 ( -2.619 -1.512 5.561) 6.330 15.048 ( 2.431 1.404 -2.762) 3.938 15.248 ( 0.838 0.484 -1.266) 1.593 15.401 ( -0.417 -0.241 -2.742) 2.784 15.532 ( -6.340 -3.660 7.194) 10.263 15.940 ( 2.773 1.601 10.342) 10.827 16.016 ( -13.048 -7.533 5.779) 16.137 16.576 ( -0.006 -0.003 -13.489) 13.489 16.891 ( 2.448 1.413 -13.212) 13.511 17.050 ( 0.668 0.386 8.233) 8.269 17.222 ( 8.468 4.889 8.469) 12.936 ======================= Grid point 60 (20/44) ======================= q-point: (-0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -24.929 -14.393 -3.062) 28.948 2.068 ( -24.536 -14.166 -8.970) 29.718 2.684 ( 7.330 4.232 20.414) 22.099 2.719 ( 6.953 4.014 22.879) 24.247 3.355 ( -26.827 -15.488 -6.795) 31.714 3.448 ( -2.914 -1.682 -4.956) 5.990 3.457 ( 0.903 0.521 -3.117) 3.287 3.732 ( 10.315 5.956 -4.526) 12.742 3.829 ( -2.207 -1.274 -7.479) 7.901 3.864 ( -3.094 -1.786 4.382) 5.654 3.881 ( 2.007 1.159 -5.829) 6.273 3.967 ( 1.507 0.870 -3.288) 3.720 4.048 ( 2.206 1.273 -7.572) 7.989 4.131 ( -8.468 -4.889 -2.322) 10.050 4.326 ( -6.332 -3.656 0.373) 7.321 4.383 ( 2.567 1.482 1.125) 3.171 4.509 ( 8.616 4.974 12.589) 16.045 4.657 ( -4.049 -2.338 8.332) 9.554 4.802 ( 2.918 1.684 7.943) 8.628 5.135 ( 1.036 0.598 -9.760) 9.833 5.276 ( 4.685 2.705 -5.689) 7.851 5.504 ( -4.477 -2.585 1.683) 5.437 5.535 ( 6.850 3.955 -5.275) 9.507 5.697 ( 10.777 6.222 3.895) 13.040 5.719 ( 7.207 4.161 -3.529) 9.039 5.939 ( 3.721 2.148 -2.863) 5.163 6.131 ( 2.100 1.212 4.406) 5.029 6.189 ( 0.832 0.480 30.542) 30.557 6.315 ( -1.120 -0.647 9.394) 9.483 6.554 ( 7.777 4.490 15.686) 18.074 7.182 ( -3.367 -1.944 -30.088) 30.338 7.338 ( 2.007 1.159 -16.111) 16.276 7.771 ( 0.549 0.317 -7.033) 7.061 7.821 ( -0.516 -0.298 -6.216) 6.244 7.990 ( -11.047 -6.378 -0.577) 12.769 8.101 ( 8.826 5.096 -3.335) 10.723 8.892 ( -7.502 -4.331 13.992) 16.457 9.088 ( 4.099 2.367 -2.517) 5.361 9.598 ( 8.701 5.023 -10.061) 14.218 9.986 ( -5.227 -3.018 3.492) 6.973 10.010 ( -3.865 -2.231 -1.870) 4.839 10.149 ( 0.630 0.364 1.524) 1.689 11.092 ( 1.215 0.701 -2.292) 2.687 11.128 ( 3.921 2.264 -4.964) 6.719 11.367 ( -1.602 -0.925 -1.596) 2.443 11.432 ( -2.016 -1.164 -4.595) 5.151 11.435 ( -2.077 -1.199 0.870) 2.552 11.601 ( -3.553 -2.051 2.989) 5.076 11.993 ( 1.663 0.960 2.683) 3.299 12.006 ( 3.649 2.107 8.915) 9.861 12.347 ( 0.067 0.039 -2.935) 2.936 12.865 ( -6.488 -3.746 -1.678) 7.677 14.274 ( 0.354 0.204 -2.288) 2.325 14.440 ( -8.632 -4.983 -2.239) 10.215 14.794 ( -2.707 -1.563 4.440) 5.430 14.810 ( 1.184 0.683 6.215) 6.364 15.042 ( 1.518 0.876 -3.587) 3.993 15.316 ( 4.108 2.372 2.365) 5.300 15.322 ( -2.182 -1.260 -3.557) 4.359 15.547 ( -2.342 -1.352 7.916) 8.366 15.871 ( -8.326 -4.807 4.406) 10.576 16.112 ( 0.208 0.120 11.627) 11.629 16.408 ( -0.440 -0.254 -11.218) 11.229 16.704 ( -2.817 -1.626 -14.774) 15.128 17.135 ( 0.090 0.052 4.475) 4.476 17.462 ( 7.215 4.166 4.558) 9.497 ======================= Grid point 61 (21/44) ======================= q-point: (-0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -25.344 -14.633 3.689) 29.497 1.536 ( -25.483 -14.713 4.185) 29.721 2.585 ( -38.504 -22.231 -2.895) 44.555 3.061 ( 7.770 4.486 15.128) 17.588 3.107 ( 4.540 2.621 14.671) 15.580 3.359 ( 0.520 0.300 -5.490) 5.523 3.452 ( 2.016 1.164 -2.036) 3.092 3.627 ( -10.207 -5.893 -6.394) 13.409 3.643 ( -3.775 -2.180 -9.039) 10.035 3.743 ( -7.212 -4.164 -2.010) 8.566 3.851 ( 7.192 4.153 -4.643) 9.515 4.008 ( 2.544 1.469 0.707) 3.021 4.125 ( 0.124 0.071 0.060) 0.155 4.170 ( 8.710 5.029 6.273) 11.853 4.246 ( -1.789 -1.033 -0.290) 2.087 4.447 ( 4.462 2.576 -3.817) 6.412 4.615 ( -1.542 -0.890 -2.511) 3.078 4.697 ( -5.678 -3.278 12.734) 14.322 5.036 ( 0.656 0.379 -6.461) 6.505 5.050 ( 4.223 2.438 14.854) 15.634 5.231 ( -0.887 -0.512 -8.423) 8.485 5.406 ( -6.826 -3.941 1.037) 7.950 5.661 ( 9.502 5.486 2.396) 11.230 5.871 ( 12.476 7.203 -5.554) 15.440 5.881 ( 6.045 3.490 -3.715) 7.907 5.980 ( 4.069 2.349 -1.598) 4.963 6.227 ( 3.595 2.076 0.641) 4.201 6.298 ( -1.042 -0.601 1.855) 2.211 6.691 ( -0.957 -0.552 24.797) 24.822 6.746 ( 1.828 1.056 -24.598) 24.689 6.848 ( 8.689 5.017 -3.865) 10.752 7.275 ( 3.762 2.172 -2.459) 4.992 7.660 ( -4.535 -2.619 1.230) 5.380 7.732 ( -0.704 -0.407 -3.919) 4.003 7.827 ( -5.464 -3.155 3.005) 6.989 8.254 ( 7.561 4.365 1.805) 8.915 8.975 ( -3.905 -2.254 16.441) 17.048 9.053 ( 3.184 1.838 -14.650) 15.105 9.612 ( 6.095 3.519 -12.927) 14.719 9.861 ( -10.203 -5.891 5.617) 13.052 9.932 ( -1.541 -0.890 0.077) 1.781 10.267 ( 4.443 2.565 4.981) 7.150 11.104 ( 1.328 0.767 -6.688) 6.861 11.121 ( 2.393 1.381 1.187) 3.007 11.279 ( 0.125 0.072 -3.825) 3.827 11.400 ( -2.811 -1.623 1.193) 3.458 11.431 ( -1.310 -0.756 3.854) 4.140 11.557 ( -5.234 -3.022 3.507) 6.987 12.022 ( 1.307 0.755 -1.913) 2.437 12.164 ( 5.024 2.901 -2.533) 6.331 12.290 ( -2.856 -1.649 6.129) 6.960 12.700 ( -8.170 -4.717 -2.798) 9.840 14.214 ( -6.479 -3.741 0.265) 7.487 14.297 ( -3.751 -2.165 1.868) 4.716 14.743 ( -5.555 -3.207 0.664) 6.448 14.871 ( -1.736 -1.002 4.127) 4.588 15.039 ( 2.738 1.580 -3.025) 4.375 15.279 ( 3.613 2.086 -4.600) 6.210 15.431 ( 3.724 2.150 2.981) 5.232 15.619 ( 0.035 0.020 6.242) 6.243 15.784 ( -3.888 -2.245 -0.564) 4.525 16.232 ( -2.864 -1.654 11.179) 11.658 16.313 ( -0.571 -0.330 -0.774) 1.017 16.430 ( -5.982 -3.453 -13.342) 15.023 17.165 ( -0.590 -0.341 0.760) 1.021 17.615 ( 5.750 3.320 -0.914) 6.702 ======================= Grid point 62 (22/44) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( -22.255 -12.849 16.729) 30.664 1.174 ( -25.243 -14.574 14.414) 32.517 1.908 ( -37.946 -21.908 25.729) 50.812 3.264 ( 0.385 0.222 1.056) 1.146 3.291 ( 0.902 0.521 -5.398) 5.497 3.342 ( 3.031 1.750 -3.142) 4.703 3.421 ( -0.232 -0.134 6.081) 6.087 3.516 ( 2.372 1.370 2.800) 3.917 3.517 ( 0.534 0.308 -4.507) 4.549 3.667 ( -2.208 -1.275 4.869) 5.496 3.872 ( 1.023 0.591 -5.587) 5.710 3.996 ( -4.968 -2.869 -1.652) 5.970 4.190 ( 2.825 1.631 9.669) 10.204 4.241 ( 1.642 0.948 0.456) 1.950 4.397 ( 6.735 3.889 1.323) 7.889 4.471 ( 3.634 2.098 -4.130) 5.888 4.540 ( -0.983 -0.568 0.733) 1.351 4.752 ( -6.502 -3.754 14.411) 16.250 4.959 ( 0.116 0.067 -5.329) 5.331 5.088 ( -1.675 -0.967 -7.558) 7.802 5.254 ( -6.918 -3.994 7.421) 10.904 5.297 ( -0.544 -0.314 3.591) 3.645 5.834 ( 0.281 0.162 -12.817) 12.821 5.876 ( 8.386 4.842 -5.031) 10.913 6.012 ( 9.448 5.455 -7.749) 13.381 6.025 ( 3.599 2.078 -5.360) 6.783 6.274 ( 4.605 2.659 -5.506) 7.654 6.275 ( 0.062 0.036 -5.493) 5.493 6.339 ( 1.160 0.670 -25.407) 25.442 6.485 ( -10.590 -6.114 -44.038) 45.704 7.116 ( 0.937 0.541 27.094) 27.116 7.369 ( -0.380 -0.219 7.437) 7.450 7.717 ( 0.237 0.137 8.929) 8.934 7.723 ( -0.869 -0.502 5.046) 5.145 8.059 ( 10.065 5.811 28.146) 30.451 8.442 ( 6.296 3.635 6.182) 9.542 8.874 ( 3.406 1.966 -20.715) 21.085 9.137 ( -0.409 -0.236 14.304) 14.312 9.469 ( -2.808 -1.621 -13.336) 13.724 9.765 ( -8.345 -4.818 7.201) 12.029 9.989 ( 6.160 3.556 0.591) 7.137 10.365 ( -0.111 -0.064 0.025) 0.130 11.060 ( 1.944 1.122 -3.147) 3.865 11.207 ( 2.677 1.545 4.113) 5.145 11.283 ( 2.368 1.367 -1.056) 2.931 11.354 ( -3.366 -1.943 0.992) 4.011 11.452 ( -2.048 -1.182 4.528) 5.108 11.485 ( -5.769 -3.331 2.452) 7.098 12.016 ( 1.679 0.969 -3.037) 3.603 12.152 ( 2.930 1.692 -2.915) 4.466 12.464 ( -9.480 -5.473 -6.429) 12.694 12.566 ( 10.497 6.060 28.846) 31.289 14.132 ( -3.830 -2.212 7.950) 9.098 14.282 ( -3.369 -1.945 5.892) 7.061 14.617 ( -5.516 -3.185 -2.323) 6.780 14.863 ( -3.164 -1.827 2.746) 4.570 15.081 ( 4.800 2.772 -1.335) 5.702 15.329 ( 7.544 4.355 -6.511) 10.875 15.527 ( 1.992 1.150 3.021) 3.797 15.633 ( -1.499 -0.866 -6.290) 6.523 15.748 ( 1.715 0.990 2.074) 2.868 16.144 ( -5.647 -3.260 -8.576) 10.773 16.282 ( -5.448 -3.146 9.886) 11.718 16.406 ( -0.310 -0.179 13.335) 13.340 17.127 ( -1.386 -0.800 -3.584) 3.925 17.623 ( 0.823 0.475 -11.518) 11.557 ======================= Grid point 65 (23/44) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.130 ( -0.000 0.527 30.772) 30.777 2.208 ( -0.000 5.532 29.851) 30.360 3.023 ( 0.000 -13.740 -1.720) 13.847 3.167 ( 0.000 -3.255 -1.491) 3.580 3.277 ( 0.000 -9.385 -12.553) 15.673 3.303 ( 0.000 -4.804 0.012) 4.804 3.464 ( -0.000 8.303 5.699) 10.071 3.651 ( -0.000 0.365 5.840) 5.851 3.705 ( 0.000 1.494 -0.673) 1.638 3.723 ( 0.000 10.479 -9.907) 14.421 3.786 ( -0.000 11.836 22.442) 25.372 4.009 ( 0.000 1.374 -12.419) 12.495 4.127 ( -0.000 -1.920 8.339) 8.557 4.292 ( -0.000 -5.927 3.701) 6.987 4.396 ( 0.000 -3.750 -2.608) 4.567 4.459 ( 0.000 0.566 -1.588) 1.686 4.628 ( 0.000 0.862 -5.718) 5.783 4.739 ( 0.000 2.775 -6.219) 6.810 4.966 ( 0.000 -5.120 -2.016) 5.503 5.061 ( -0.000 -4.291 2.564) 4.999 5.198 ( 0.000 3.443 -2.500) 4.255 5.256 ( -0.000 4.255 -0.700) 4.312 5.348 ( 0.000 9.103 -6.789) 11.355 5.600 ( -0.000 -2.855 4.626) 5.436 5.605 ( 0.000 -1.718 -2.170) 2.768 5.651 ( -0.000 0.485 19.215) 19.221 5.900 ( 0.000 1.761 -2.803) 3.310 5.928 ( -0.000 4.566 0.886) 4.651 6.224 ( -0.000 -1.433 6.215) 6.378 6.282 ( -0.000 1.189 4.173) 4.339 7.596 ( 0.000 -3.188 -21.001) 21.242 7.766 ( 0.000 2.226 -3.080) 3.800 7.783 ( 0.000 5.150 -9.536) 10.838 7.807 ( 0.000 -1.888 -27.848) 27.912 7.906 ( -0.000 -4.929 9.047) 10.303 8.550 ( 0.000 -10.312 2.533) 10.618 8.789 ( 0.000 -2.267 -1.123) 2.530 9.001 ( -0.000 7.216 4.269) 8.385 9.523 ( 0.000 -8.415 -0.668) 8.442 9.831 ( -0.000 9.487 2.480) 9.806 10.136 ( 0.000 -6.547 -1.448) 6.705 10.301 ( -0.000 4.070 -0.827) 4.153 11.005 ( 0.000 -4.430 -4.493) 6.310 11.152 ( 0.000 6.709 -5.758) 8.842 11.352 ( -0.000 -3.389 4.826) 5.898 11.437 ( -0.000 1.059 3.226) 3.395 11.679 ( 0.000 -2.171 -10.684) 10.902 11.710 ( 0.000 1.081 -1.818) 2.115 11.827 ( -0.000 1.127 8.822) 8.894 11.834 ( -0.000 0.323 7.187) 7.194 12.259 ( -0.000 1.904 7.596) 7.831 13.112 ( 0.000 -2.976 -8.230) 8.751 14.264 ( 0.000 2.674 -5.049) 5.713 14.622 ( -0.000 0.982 9.337) 9.388 14.787 ( -0.000 -2.297 2.600) 3.469 14.816 ( 0.000 -2.015 -1.082) 2.287 15.006 ( 0.000 2.766 -2.087) 3.465 15.221 ( 0.000 -7.349 -2.619) 7.802 15.411 ( 0.000 4.785 -4.261) 6.407 15.685 ( -0.000 -4.554 6.943) 8.304 15.853 ( -0.000 3.533 10.351) 10.937 16.487 ( 0.000 -3.938 -5.977) 7.158 16.498 ( -0.000 -14.835 6.619) 16.244 16.652 ( 0.000 1.029 -10.558) 10.608 17.063 ( -0.000 16.611 3.705) 17.020 17.083 ( -0.000 0.033 6.534) 6.534 ======================= Grid point 66 (24/44) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 2.727 0.808 26.837) 26.987 2.574 ( -7.523 -4.788 13.379) 16.079 2.673 ( -12.512 -7.372 6.227) 15.801 2.809 ( -22.487 -5.510 -2.747) 23.314 3.330 ( 13.719 -4.053 -1.372) 14.370 3.375 ( 6.487 -2.882 -1.756) 7.313 3.538 ( -0.542 -1.317 -0.246) 1.445 3.691 ( 4.669 4.593 -5.692) 8.677 3.702 ( 6.559 1.716 -0.150) 6.781 3.793 ( 5.523 7.084 -1.253) 9.070 3.842 ( -2.434 -3.044 -10.500) 11.200 4.080 ( -6.633 -4.922 -3.370) 8.921 4.182 ( -12.960 -3.007 3.131) 13.668 4.257 ( 5.395 10.558 19.646) 22.946 4.328 ( -2.673 0.163 -1.470) 3.055 4.460 ( -1.698 -5.877 -0.827) 6.173 4.626 ( -1.745 0.218 2.550) 3.098 4.707 ( 2.471 2.036 1.593) 3.576 4.801 ( -11.307 0.511 -3.556) 11.864 5.087 ( 1.319 0.314 -2.004) 2.420 5.142 ( 1.084 0.355 -3.610) 3.786 5.291 ( 5.908 3.367 -7.572) 10.177 5.415 ( 8.560 9.109 -1.176) 12.555 5.533 ( 1.216 -4.536 -3.994) 6.165 5.637 ( 1.814 3.029 1.436) 3.812 5.786 ( 4.441 2.891 -4.472) 6.933 6.023 ( 4.611 2.832 1.154) 5.533 6.184 ( 0.225 1.016 34.544) 34.560 6.336 ( 0.113 -0.488 5.652) 5.674 6.349 ( 2.575 1.642 9.004) 9.508 7.273 ( -0.723 -3.107 -26.881) 27.070 7.351 ( -3.993 -1.206 -25.737) 26.073 7.725 ( 5.968 7.968 -15.075) 18.065 7.770 ( -0.099 -0.061 -1.067) 1.073 7.990 ( -0.611 -4.616 9.720) 10.777 8.363 ( -12.326 -7.402 -1.392) 14.445 8.830 ( 8.435 -6.106 -0.391) 10.420 9.117 ( -1.397 9.140 3.611) 9.926 9.429 ( 1.454 -8.141 -3.152) 8.850 9.959 ( 1.965 8.062 3.055) 8.842 10.056 ( -0.781 -6.482 -1.280) 6.653 10.294 ( -3.755 3.313 -1.190) 5.147 10.941 ( 3.742 -4.750 -3.777) 7.130 11.133 ( -0.391 6.683 -5.055) 8.389 11.375 ( 0.054 -4.818 2.764) 5.554 11.468 ( -0.707 -1.960 1.734) 2.711 11.519 ( -1.930 -0.860 -6.513) 6.847 11.692 ( -1.755 4.859 -0.943) 5.252 11.943 ( 0.361 0.200 8.007) 8.018 11.957 ( 0.933 0.512 6.463) 6.550 12.353 ( -0.127 0.523 4.256) 4.290 12.978 ( -1.514 -1.989 -7.089) 7.517 14.254 ( 0.592 2.641 -1.058) 2.906 14.696 ( -6.947 -3.615 0.732) 7.866 14.755 ( 0.898 0.215 6.585) 6.649 14.836 ( 0.453 -0.315 2.953) 3.004 15.025 ( -0.338 2.147 -0.637) 2.265 15.174 ( 4.617 -3.848 -0.736) 6.055 15.390 ( -1.216 4.046 -3.990) 5.811 15.694 ( -5.757 -4.180 8.413) 11.018 16.056 ( 2.444 2.137 12.508) 12.923 16.228 ( -14.128 -8.728 3.777) 17.030 16.416 ( -0.203 -0.513 -10.490) 10.504 16.637 ( 8.425 -5.713 -9.168) 13.699 17.137 ( -0.146 1.329 2.458) 2.798 17.261 ( 4.356 10.221 3.178) 11.556 ======================= Grid point 67 (25/44) ======================= q-point: (-0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.162 ( -23.352 -15.233 2.927) 28.035 2.323 ( -25.701 -7.489 1.818) 26.832 2.895 ( 3.343 0.935 21.494) 21.773 3.011 ( 0.290 5.829 21.695) 22.466 3.319 ( 1.864 -9.352 -6.702) 11.656 3.403 ( 3.090 -1.627 -3.712) 5.097 3.528 ( -7.032 -9.104 -7.572) 13.772 3.585 ( 3.224 3.187 -1.965) 4.941 3.781 ( -0.794 2.666 -2.251) 3.578 3.812 ( -8.627 -4.223 -2.346) 9.887 3.858 ( 6.235 -0.541 3.157) 7.010 3.944 ( -5.070 -0.775 -5.800) 7.743 4.003 ( 6.661 4.044 3.461) 8.526 4.233 ( -13.444 0.636 -2.325) 13.659 4.311 ( -0.657 -6.766 -2.880) 7.382 4.422 ( -10.668 -2.151 -1.655) 11.008 4.586 ( 3.444 4.210 5.987) 8.089 4.786 ( 0.752 -1.137 6.641) 6.780 4.907 ( 4.512 8.595 9.050) 13.272 5.057 ( -0.577 0.704 -3.029) 3.163 5.167 ( 4.524 3.350 -2.633) 6.215 5.379 ( 9.584 3.852 -2.786) 10.698 5.456 ( 3.653 -7.308 -4.901) 9.527 5.634 ( 7.773 10.106 0.018) 12.750 5.687 ( 0.299 5.935 -1.172) 6.057 5.840 ( 5.810 3.387 -3.312) 7.497 6.100 ( 5.611 -1.551 -1.829) 6.102 6.335 ( -1.329 -0.202 -0.260) 1.369 6.547 ( 8.772 2.923 0.056) 9.247 6.633 ( 2.647 1.290 15.305) 15.586 6.826 ( -4.451 -2.041 -16.733) 17.435 7.157 ( 3.034 1.189 -5.735) 6.596 7.709 ( 2.209 4.656 -5.051) 7.216 7.754 ( -1.305 0.677 0.871) 1.709 8.057 ( -1.837 -4.058 1.497) 4.699 8.120 ( -6.884 -2.921 2.814) 7.990 8.863 ( 5.950 -7.329 -3.588) 10.099 9.175 ( -0.198 9.363 -5.279) 10.750 9.391 ( 2.412 -4.405 2.128) 5.455 9.970 ( -1.414 -6.941 -0.625) 7.111 10.089 ( 0.450 3.536 4.700) 5.899 10.232 ( -5.341 4.419 -0.388) 6.943 10.936 ( 5.833 -4.802 -2.079) 7.836 11.138 ( 0.171 6.227 -2.503) 6.713 11.294 ( -0.835 -3.156 -6.142) 6.956 11.444 ( -1.890 -3.281 4.383) 5.792 11.501 ( -1.734 0.457 2.812) 3.335 11.701 ( -3.325 3.794 1.310) 5.212 11.995 ( 0.081 -1.179 0.469) 1.271 12.047 ( 2.297 1.269 2.365) 3.533 12.368 ( -1.989 -0.675 1.960) 2.873 12.859 ( -2.505 -0.890 -5.609) 6.207 14.290 ( -0.331 1.312 3.264) 3.533 14.537 ( -10.197 -4.576 1.585) 11.289 14.851 ( 1.311 -1.334 3.678) 4.126 14.865 ( -0.290 0.732 2.057) 2.202 15.001 ( -0.929 -0.674 -1.452) 1.851 15.244 ( 4.804 -0.024 -1.563) 5.052 15.347 ( -1.606 3.494 -1.527) 4.138 15.683 ( -4.986 -3.351 8.021) 10.022 15.979 ( -9.988 -8.300 -1.599) 13.085 16.270 ( 0.839 1.057 10.587) 10.673 16.334 ( -0.800 1.283 0.287) 1.539 16.522 ( 0.966 -4.791 -11.074) 12.104 17.166 ( 0.709 1.212 -0.294) 1.435 17.425 ( 5.843 6.090 -0.769) 8.474 ======================= Grid point 68 (26/44) ======================= q-point: (-0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( -24.229 -12.676 11.321) 29.595 1.961 ( -27.012 -7.753 11.851) 30.499 3.058 ( -30.065 -8.468 6.532) 31.911 3.124 ( 4.590 -8.074 -0.482) 9.300 3.211 ( -0.234 -4.351 -0.339) 4.370 3.271 ( 3.279 -2.919 6.237) 7.627 3.419 ( -4.168 2.663 5.637) 7.499 3.514 ( -1.012 -3.971 0.545) 4.134 3.708 ( -0.890 3.952 -3.293) 5.220 3.733 ( 1.664 4.012 -3.660) 5.680 3.913 ( -14.495 4.393 -0.983) 15.178 3.992 ( 3.671 -0.304 3.308) 4.951 4.088 ( 7.475 -0.718 4.575) 8.794 4.180 ( 4.552 3.256 3.566) 6.636 4.259 ( 3.981 -2.703 -3.093) 5.720 4.305 ( -1.511 -3.035 -1.689) 3.788 4.611 ( -2.095 -0.420 -1.956) 2.897 4.848 ( 0.609 -5.952 4.395) 7.424 4.987 ( -2.241 -0.121 -2.233) 3.166 5.193 ( -0.269 7.010 0.499) 7.033 5.202 ( 2.053 5.618 7.889) 9.900 5.390 ( 2.283 -8.245 -1.038) 8.618 5.565 ( 11.232 2.918 0.966) 11.645 5.739 ( 4.838 8.488 -3.629) 10.422 5.759 ( 3.937 6.720 -8.510) 11.536 5.916 ( 4.483 3.020 -1.801) 5.697 6.125 ( 6.079 -1.093 -5.277) 8.124 6.255 ( 0.360 -0.175 -25.112) 25.115 6.312 ( 0.549 -0.090 -15.370) 15.380 6.539 ( 5.042 1.245 -22.957) 23.537 7.107 ( -0.928 1.281 29.000) 29.043 7.287 ( 5.197 1.978 10.493) 11.875 7.741 ( -1.616 0.430 3.800) 4.152 7.800 ( -2.451 2.351 7.775) 8.484 7.934 ( -1.891 -2.049 5.692) 6.338 8.239 ( 6.239 1.082 7.096) 9.510 8.759 ( 2.349 -5.627 -13.932) 15.208 9.178 ( 4.549 4.855 -7.134) 9.754 9.448 ( -1.250 2.461 4.408) 5.201 9.894 ( -0.316 -5.813 0.343) 5.832 10.062 ( -9.225 -0.091 3.018) 9.706 10.294 ( 3.168 2.681 3.034) 5.141 10.970 ( 4.900 -2.793 -0.132) 5.642 11.168 ( -0.197 4.409 -1.284) 4.596 11.225 ( 1.368 1.169 -1.657) 2.447 11.441 ( -2.592 -2.757 3.903) 5.436 11.516 ( -2.223 -1.081 4.479) 5.116 11.674 ( -5.650 -0.336 2.295) 6.107 11.968 ( 1.005 0.173 -4.069) 4.195 12.076 ( 2.518 0.792 -5.210) 5.841 12.407 ( 1.584 -0.550 9.341) 9.490 12.719 ( -6.121 -0.317 -6.642) 9.037 14.318 ( -5.206 -0.408 4.345) 6.793 14.403 ( -6.726 -4.135 6.195) 10.036 14.798 ( -5.264 -1.718 -1.939) 5.867 14.937 ( 5.341 -2.742 -1.501) 6.189 14.963 ( -3.010 -0.705 3.592) 4.739 15.215 ( -0.333 6.454 -7.176) 9.657 15.423 ( 4.393 -0.159 3.638) 5.706 15.697 ( -1.819 -2.860 5.932) 6.832 15.742 ( -5.208 -6.239 -7.547) 11.091 16.264 ( -2.099 -5.462 -9.765) 11.384 16.393 ( -0.136 -0.235 9.322) 9.326 16.475 ( -3.940 4.395 10.437) 11.991 17.162 ( -0.352 0.288 -2.330) 2.374 17.508 ( 5.533 3.483 -6.167) 8.988 ======================= Grid point 69 (27/44) ======================= q-point: (-0.14 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( -21.061 -9.184 19.325) 30.023 1.660 ( -27.112 -6.806 14.615) 31.544 2.746 ( -32.603 -4.141 32.078) 45.925 3.015 ( 6.686 -13.537 -14.606) 21.007 3.090 ( 9.683 -12.094 -4.064) 16.017 3.383 ( -2.671 3.099 2.874) 5.000 3.514 ( -1.343 1.284 6.966) 7.210 3.577 ( -0.452 6.982 2.585) 7.458 3.633 ( -9.079 6.682 3.393) 11.773 3.770 ( -0.559 3.802 -3.560) 5.238 3.807 ( -1.327 3.167 1.602) 3.789 4.001 ( -2.768 -3.038 -1.684) 4.441 4.226 ( 3.507 -0.933 -2.620) 4.476 4.288 ( 6.710 -3.210 -0.130) 7.439 4.314 ( 5.007 0.029 13.950) 14.821 4.369 ( 5.857 3.236 1.124) 6.785 4.565 ( -0.479 -0.238 1.829) 1.906 4.782 ( 3.527 -8.174 -6.752) 11.173 4.965 ( -2.114 -6.503 6.130) 9.183 5.125 ( -6.500 7.643 -5.659) 11.519 5.288 ( -4.843 -3.362 -1.623) 6.115 5.420 ( -1.613 1.417 6.487) 6.833 5.632 ( 0.739 1.920 -17.343) 17.465 5.684 ( 4.527 -3.265 -8.488) 10.159 5.830 ( 5.976 7.818 -8.710) 13.142 5.965 ( 4.419 3.722 -18.743) 19.613 5.979 ( 3.243 5.299 -2.570) 6.723 6.129 ( 4.059 -0.137 -6.570) 7.724 6.174 ( -4.435 -2.868 -19.670) 20.367 6.263 ( 0.806 1.177 -5.019) 5.218 7.418 ( -0.454 0.838 20.099) 20.121 7.497 ( -0.510 1.890 10.687) 10.865 7.760 ( 1.850 -2.868 6.531) 7.369 7.903 ( -2.165 2.660 10.593) 11.135 8.148 ( 9.855 1.224 8.607) 13.142 8.470 ( 7.164 2.934 10.163) 12.775 8.521 ( 3.160 -3.698 -20.602) 21.169 9.200 ( 7.868 1.419 -10.773) 13.416 9.453 ( -9.599 4.593 4.706) 11.635 9.901 ( 1.369 -1.323 2.151) 2.873 9.980 ( -5.168 0.114 3.957) 6.510 10.346 ( 1.064 -3.631 0.042) 3.784 11.019 ( 1.967 2.576 -0.296) 3.254 11.198 ( 4.301 0.701 -0.807) 4.432 11.288 ( 0.400 4.418 2.971) 5.339 11.420 ( -3.606 -1.764 3.217) 5.144 11.533 ( -2.358 -3.147 6.365) 7.482 11.592 ( -7.127 -3.415 2.642) 8.333 11.938 ( 2.939 1.329 -6.253) 7.036 12.035 ( 3.599 -0.417 -7.828) 8.626 12.500 ( -10.346 0.869 -7.815) 12.994 12.700 ( 13.905 1.242 17.299) 22.229 14.291 ( -4.612 -0.043 8.567) 9.730 14.420 ( -3.204 -2.908 10.199) 11.079 14.644 ( -6.676 -2.150 -4.741) 8.466 14.882 ( 0.402 -5.841 -2.554) 6.387 15.043 ( 2.446 3.329 3.019) 5.117 15.214 ( 2.783 8.145 -6.585) 10.837 15.494 ( 2.011 -5.230 -0.912) 5.677 15.573 ( 1.072 -3.314 -2.735) 4.428 15.719 ( -0.444 -2.381 2.574) 3.535 16.063 ( -1.586 -5.655 -6.398) 8.685 16.514 ( -3.810 3.661 10.379) 11.647 16.622 ( -2.065 4.783 13.722) 14.677 17.089 ( -2.754 -1.128 -5.072) 5.881 17.472 ( 1.126 0.608 -11.145) 11.218 ======================= Grid point 73 (28/44) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.636 ( 0.000 -14.737 1.929) 14.863 2.816 ( -0.000 -7.191 7.816) 10.621 2.847 ( -0.000 0.986 24.095) 24.116 3.083 ( 0.000 -3.483 -1.182) 3.678 3.161 ( -0.000 1.661 17.313) 17.392 3.277 ( 0.000 -3.962 0.069) 3.962 3.418 ( 0.000 -9.731 -5.229) 11.047 3.562 ( 0.000 -3.520 -10.830) 11.387 3.691 ( 0.000 1.528 -6.156) 6.343 3.748 ( -0.000 4.858 4.622) 6.705 3.843 ( -0.000 7.334 1.766) 7.543 4.013 ( 0.000 -1.789 -7.499) 7.709 4.252 ( 0.000 -7.370 -3.444) 8.135 4.370 ( -0.000 -2.789 1.555) 3.193 4.404 ( 0.000 2.837 -4.924) 5.683 4.511 ( -0.000 7.334 8.138) 10.955 4.710 ( -0.000 -0.034 5.097) 5.097 4.729 ( -0.000 7.854 9.029) 11.967 4.902 ( 0.000 -0.679 -0.572) 0.888 5.074 ( -0.000 0.041 0.204) 0.209 5.156 ( 0.000 0.782 -2.005) 2.153 5.203 ( 0.000 4.731 -4.292) 6.388 5.324 ( -0.000 7.230 -0.165) 7.232 5.395 ( 0.000 -6.988 -7.714) 10.408 5.685 ( -0.000 4.971 2.181) 5.429 5.722 ( 0.000 4.601 -4.175) 6.213 5.994 ( 0.000 0.558 -3.186) 3.235 6.363 ( 0.000 0.581 -1.308) 1.432 6.428 ( -0.000 1.934 2.481) 3.146 6.590 ( -0.000 1.266 12.653) 12.716 6.906 ( 0.000 -2.350 -14.212) 14.405 7.119 ( 0.000 -0.874 -9.797) 9.836 7.647 ( -0.000 11.408 -4.253) 12.175 7.772 ( -0.000 0.278 1.212) 1.243 8.047 ( -0.000 -7.921 7.063) 10.612 8.382 ( 0.000 -6.015 -4.241) 7.360 8.678 ( 0.000 -3.102 -2.746) 4.143 9.111 ( 0.000 6.694 -16.625) 17.922 9.427 ( -0.000 -8.201 15.813) 17.813 9.999 ( 0.000 -5.708 -0.743) 5.756 10.052 ( -0.000 7.162 2.832) 7.702 10.338 ( -0.000 3.955 -1.173) 4.125 10.834 ( 0.000 -4.360 -2.042) 4.814 11.131 ( 0.000 5.330 -2.697) 5.973 11.307 ( 0.000 -4.537 -4.916) 6.689 11.494 ( -0.000 -1.561 2.531) 2.974 11.514 ( -0.000 -1.182 3.806) 3.986 11.741 ( -0.000 6.769 -1.463) 6.925 12.003 ( -0.000 -2.184 2.958) 3.677 12.020 ( -0.000 0.173 3.160) 3.164 12.398 ( -0.000 -0.122 1.705) 1.710 12.886 ( 0.000 0.509 -7.174) 7.192 14.291 ( -0.000 1.899 4.047) 4.470 14.762 ( -0.000 -4.457 2.242) 4.989 14.787 ( -0.000 -1.341 3.520) 3.767 14.870 ( -0.000 1.880 1.702) 2.536 15.057 ( 0.000 -5.159 -2.098) 5.569 15.077 ( -0.000 3.001 1.775) 3.486 15.392 ( 0.000 4.088 -2.851) 4.984 15.807 ( -0.000 -5.479 8.218) 9.877 16.214 ( -0.000 2.229 8.899) 9.174 16.323 ( 0.000 -14.401 0.109) 14.402 16.333 ( 0.000 1.459 -11.560) 11.651 16.358 ( -0.000 -1.920 2.377) 3.055 17.142 ( 0.000 1.121 -2.197) 2.466 17.339 ( -0.000 9.637 -0.375) 9.644 ======================= Grid point 74 (29/44) ======================= q-point: (-0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( -18.800 -11.366 10.158) 24.204 2.674 ( -18.194 -6.578 9.503) 21.554 3.027 ( 2.698 -13.126 -6.624) 14.948 3.148 ( 2.757 -1.655 6.229) 7.010 3.155 ( -2.091 -8.865 0.222) 9.110 3.289 ( 7.871 -2.682 1.921) 8.534 3.474 ( 0.431 -0.377 5.201) 5.232 3.532 ( 8.878 0.994 8.264) 12.170 3.713 ( 3.556 3.391 0.742) 4.970 3.837 ( 2.562 2.132 0.698) 3.405 3.875 ( -4.838 1.538 -1.548) 5.308 4.015 ( 4.486 5.865 4.112) 8.452 4.132 ( -13.196 -0.651 -2.605) 13.467 4.158 ( -3.304 -6.101 -3.048) 7.578 4.391 ( -2.048 0.515 -2.423) 3.214 4.591 ( -4.324 -0.408 -3.746) 5.735 4.656 ( -17.935 1.227 0.300) 17.979 4.792 ( 2.123 -2.112 3.903) 4.920 4.966 ( 7.234 4.254 2.038) 8.636 5.071 ( -0.621 1.006 2.234) 2.528 5.178 ( -0.072 2.460 3.708) 4.450 5.255 ( 5.404 0.803 -3.951) 6.742 5.289 ( 5.357 0.237 1.878) 5.681 5.564 ( 15.163 7.897 -2.816) 17.327 5.716 ( -1.060 5.739 -2.006) 6.171 5.775 ( 3.362 4.504 -0.944) 5.699 5.933 ( 2.723 -4.523 -5.839) 7.872 6.255 ( -0.078 -1.939 -34.980) 35.034 6.318 ( -0.824 2.388 -8.140) 8.523 6.403 ( 2.539 1.941 -12.686) 13.082 7.137 ( 1.788 3.330 15.226) 15.688 7.176 ( -0.772 1.475 24.637) 24.694 7.738 ( 0.940 3.964 3.372) 5.288 7.838 ( -0.352 5.327 7.800) 9.452 8.043 ( -0.106 -4.895 0.096) 4.897 8.214 ( -6.877 -4.125 -0.349) 8.027 8.680 ( 5.184 -2.571 -4.264) 7.188 8.944 ( 5.269 3.943 -19.820) 20.884 9.565 ( -3.278 -3.255 15.359) 16.039 9.932 ( -1.519 -4.935 -1.079) 5.275 10.142 ( 2.107 2.391 2.162) 3.851 10.331 ( -3.727 3.916 -0.677) 5.449 10.826 ( 3.481 -2.670 1.437) 4.616 11.171 ( 0.230 5.191 1.351) 5.369 11.213 ( -0.348 -0.829 -4.860) 4.943 11.499 ( -0.989 -1.436 1.964) 2.627 11.563 ( -0.825 -2.051 5.966) 6.363 11.762 ( -0.724 4.179 -1.942) 4.665 11.978 ( -0.987 -3.068 -1.842) 3.712 12.029 ( 0.536 -0.928 -2.172) 2.423 12.401 ( -0.258 -0.678 0.910) 1.164 12.813 ( -0.967 3.122 -6.181) 6.992 14.373 ( -0.387 0.148 7.326) 7.338 14.680 ( -8.941 -4.258 3.607) 10.540 14.808 ( 2.619 -3.313 -1.742) 4.568 14.881 ( -0.634 0.135 -1.377) 1.522 15.007 ( 0.028 -1.278 0.633) 1.427 15.162 ( 4.683 1.235 0.237) 4.849 15.386 ( -1.568 3.061 -0.537) 3.481 15.811 ( -4.318 -6.975 6.294) 10.340 16.003 ( -11.036 -4.206 -8.596) 14.608 16.256 ( 2.696 -6.637 -8.776) 11.329 16.345 ( 3.627 -0.737 6.693) 7.649 16.520 ( 0.288 2.737 14.043) 14.310 17.122 ( 2.176 1.684 -4.776) 5.512 17.393 ( 1.524 6.262 -4.125) 7.651 ======================= Grid point 75 (30/44) ======================= q-point: (-0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -22.580 -7.631 13.787) 27.535 2.459 ( -25.525 -4.606 12.890) 28.964 2.830 ( 6.181 -17.981 -9.814) 21.397 2.841 ( 3.127 -15.890 -17.922) 24.155 3.374 ( 1.859 0.919 10.415) 10.620 3.458 ( 5.613 -0.432 7.627) 9.480 3.577 ( -2.042 5.020 7.101) 8.933 3.670 ( -7.628 1.129 1.089) 7.788 3.743 ( -6.376 1.605 0.237) 6.580 3.789 ( -4.687 3.126 3.660) 6.718 3.882 ( 7.407 -1.796 3.029) 8.201 4.045 ( -1.008 -1.846 0.352) 2.133 4.105 ( 4.804 -0.197 4.176) 6.368 4.220 ( 3.004 3.230 9.629) 10.591 4.273 ( -19.018 2.691 -0.612) 19.217 4.322 ( -3.221 0.315 -2.316) 3.979 4.562 ( 1.310 -5.889 -7.167) 9.368 4.774 ( -2.720 -4.118 -1.921) 5.296 4.938 ( 3.539 -6.832 -4.762) 9.049 5.215 ( 1.219 4.372 -5.017) 6.765 5.284 ( 8.852 2.167 7.060) 11.528 5.341 ( 1.842 6.004 3.837) 7.359 5.479 ( 6.817 2.643 5.525) 9.164 5.644 ( 0.373 2.934 -16.145) 16.414 5.697 ( 0.863 2.455 -5.982) 6.524 5.793 ( 6.769 2.038 -7.069) 9.997 5.875 ( 2.880 0.292 -14.425) 14.713 5.993 ( 6.451 2.948 1.105) 7.178 6.225 ( 0.707 3.416 -14.859) 15.263 6.247 ( -1.053 -0.406 -10.820) 10.878 7.394 ( 4.160 3.653 14.667) 15.677 7.495 ( -3.291 2.355 23.265) 23.615 7.797 ( -0.560 1.849 -0.558) 2.011 7.928 ( -0.784 -1.625 -0.439) 1.857 8.017 ( -2.540 1.336 10.062) 10.463 8.251 ( 6.548 -0.832 7.974) 10.352 8.582 ( -4.113 -0.235 -9.348) 10.215 8.891 ( 11.865 5.056 -15.812) 20.405 9.658 ( -4.037 0.415 10.078) 10.864 9.852 ( -1.227 -3.951 -1.693) 4.470 10.191 ( -1.385 -1.896 3.134) 3.916 10.292 ( -1.853 1.165 -1.451) 2.626 10.919 ( 4.753 0.035 4.659) 6.656 11.139 ( -0.559 2.385 -5.342) 5.877 11.277 ( 0.375 5.054 5.583) 7.540 11.488 ( -0.651 -0.886 -0.422) 1.178 11.604 ( -2.389 -2.941 7.823) 8.692 11.745 ( -2.012 -0.580 0.372) 2.126 11.893 ( -0.704 -2.151 -5.746) 6.176 11.965 ( 1.091 -1.605 -7.330) 7.583 12.453 ( 4.223 -1.331 6.017) 7.471 12.730 ( -4.690 4.995 -6.690) 9.576 14.454 ( -2.385 -0.360 8.235) 8.581 14.562 ( -8.726 -4.477 6.025) 11.510 14.772 ( 4.444 -4.573 -6.541) 9.135 14.806 ( -3.441 -2.038 -4.633) 6.120 15.044 ( 0.606 0.884 4.222) 4.356 15.201 ( 0.484 4.397 -3.925) 5.914 15.408 ( 1.360 -1.643 3.413) 4.024 15.658 ( -6.913 -8.571 -6.434) 12.753 15.817 ( -6.025 -0.782 3.652) 7.089 16.096 ( 0.117 -5.673 -10.230) 11.698 16.514 ( 3.106 0.342 11.442) 11.862 16.693 ( -2.074 4.659 9.390) 10.686 17.122 ( 2.448 0.419 -2.189) 3.310 17.378 ( 2.187 3.144 -8.778) 9.577 ======================= Grid point 76 (31/44) ======================= q-point: (-0.14 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.040 ( -20.717 -4.290 18.943) 28.398 2.192 ( -25.277 -1.863 12.629) 28.318 2.557 ( 8.496 -16.754 -17.475) 25.657 2.690 ( 12.003 -18.233 -8.856) 23.557 3.451 ( -10.687 0.981 11.051) 15.405 3.523 ( -9.418 0.664 6.441) 11.429 3.586 ( 1.079 -1.892 5.201) 5.639 3.692 ( -0.812 7.845 -0.127) 7.887 3.751 ( 2.808 5.831 -0.928) 6.538 3.838 ( 0.371 2.055 2.587) 3.325 3.976 ( -9.641 1.607 5.223) 11.082 4.003 ( -1.632 0.388 -2.801) 3.265 4.043 ( -0.654 -0.955 3.931) 4.098 4.256 ( -1.445 0.326 -1.131) 1.863 4.284 ( 6.619 -0.029 -1.971) 6.907 4.434 ( 7.078 -8.948 -7.688) 13.757 4.489 ( 2.286 -0.231 17.202) 17.355 4.689 ( -0.187 -1.633 -0.945) 1.896 4.867 ( 2.041 -8.940 -1.162) 9.244 5.014 ( -2.165 -0.316 -23.568) 23.670 5.411 ( -5.492 4.145 1.084) 6.966 5.496 ( 4.326 3.373 1.222) 5.620 5.523 ( 0.348 3.681 3.307) 4.961 5.550 ( 0.163 -3.616 -0.194) 3.625 5.751 ( 2.722 6.020 -2.533) 7.076 5.798 ( 2.666 6.682 -9.868) 12.213 5.907 ( 5.180 1.248 0.356) 5.340 5.965 ( 0.282 -1.037 -11.435) 11.485 6.112 ( -1.629 3.278 0.578) 3.705 6.190 ( 3.381 0.548 -2.820) 4.437 7.624 ( -0.910 2.980 9.218) 9.731 7.712 ( -1.163 1.307 13.788) 13.898 7.753 ( 0.204 2.304 -2.218) 3.205 7.958 ( 7.375 -4.478 -0.772) 8.663 8.130 ( 1.703 -0.844 7.731) 7.961 8.250 ( -2.769 -2.703 -15.565) 16.038 8.606 ( 1.177 8.273 14.116) 16.404 8.899 ( 10.218 2.440 -15.311) 18.568 9.688 ( -7.877 5.010 3.134) 9.847 9.836 ( 6.018 -2.289 0.490) 6.457 10.138 ( -8.281 -0.149 2.448) 8.637 10.269 ( 2.854 -6.215 -0.925) 6.901 11.043 ( 0.449 4.569 1.857) 4.952 11.117 ( 4.719 1.724 -2.378) 5.558 11.385 ( -1.208 3.257 5.174) 6.232 11.461 ( -0.195 -0.971 -0.972) 1.387 11.640 ( -2.735 -3.782 8.369) 9.582 11.692 ( -6.349 -3.411 1.290) 7.321 11.803 ( 2.702 -0.975 -4.778) 5.575 11.875 ( 2.357 -0.870 -9.061) 9.402 12.579 ( -9.315 5.676 -7.312) 13.132 12.667 ( 11.899 -2.343 9.582) 15.456 14.485 ( -6.227 1.497 8.394) 10.559 14.557 ( -1.603 -4.568 10.103) 11.203 14.637 ( -5.391 -2.723 -7.610) 9.715 14.706 ( 5.107 -5.145 -7.903) 10.725 15.127 ( -1.198 3.014 4.571) 5.605 15.195 ( 1.465 5.493 -3.631) 6.745 15.420 ( -2.968 -5.772 -1.794) 6.734 15.468 ( 2.762 -6.753 -0.412) 7.307 15.805 ( -3.808 0.056 5.442) 6.642 15.940 ( 0.684 -4.742 -6.706) 8.242 16.697 ( -0.067 3.247 9.475) 10.016 16.781 ( 1.538 4.882 -0.064) 5.119 17.123 ( -5.306 0.661 4.012) 6.685 17.303 ( 3.453 -1.082 -10.035) 10.668 ======================= Grid point 81 (32/44) ======================= q-point: (-0.43 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.638 ( 0.000 -11.444 0.408) 11.451 2.725 ( 0.000 -20.215 -11.636) 23.324 2.824 ( -0.000 -9.109 5.576) 10.680 3.118 ( -0.000 -5.839 5.321) 7.900 3.143 ( -0.000 -1.370 2.734) 3.058 3.283 ( 0.000 -4.506 -1.086) 4.635 3.399 ( -0.000 1.653 14.896) 14.988 3.736 ( -0.000 2.622 3.846) 4.655 3.754 ( 0.000 -0.874 -6.023) 6.086 3.813 ( -0.000 6.779 14.480) 15.989 4.010 ( 0.000 -3.911 -3.945) 5.555 4.024 ( -0.000 4.330 4.813) 6.474 4.087 ( -0.000 4.059 7.465) 8.497 4.273 ( 0.000 -1.759 -5.871) 6.129 4.322 ( 0.000 4.777 -3.527) 5.938 4.514 ( 0.000 -6.903 -8.920) 11.279 4.744 ( 0.000 -8.806 -7.734) 11.720 4.810 ( -0.000 -4.010 3.885) 5.583 4.971 ( -0.000 3.290 0.835) 3.395 5.121 ( -0.000 0.060 3.571) 3.572 5.202 ( -0.000 5.024 -0.848) 5.095 5.264 ( -0.000 9.536 0.957) 9.584 5.350 ( 0.000 -2.247 -3.368) 4.049 5.360 ( -0.000 5.715 5.913) 8.223 5.692 ( 0.000 0.427 -11.199) 11.207 5.765 ( 0.000 3.154 -7.574) 8.205 5.867 ( -0.000 0.951 2.443) 2.621 5.870 ( 0.000 1.094 -13.145) 13.190 6.212 ( 0.000 2.031 -15.451) 15.584 6.268 ( 0.000 3.192 -6.880) 7.584 7.320 ( -0.000 5.511 14.319) 15.343 7.574 ( -0.000 3.654 25.866) 26.123 7.771 ( -0.000 0.319 0.397) 0.510 7.988 ( 0.000 -1.789 -3.373) 3.818 8.038 ( -0.000 5.144 12.560) 13.573 8.220 ( 0.000 -5.535 -0.550) 5.562 8.581 ( 0.000 3.954 -5.363) 6.663 8.712 ( 0.000 5.131 -14.547) 15.425 9.711 ( -0.000 -7.481 9.434) 12.040 9.904 ( 0.000 -1.172 -0.575) 1.305 10.133 ( 0.000 -0.589 -1.154) 1.295 10.381 ( -0.000 2.617 -0.452) 2.656 10.831 ( -0.000 -0.224 4.903) 4.908 11.163 ( 0.000 2.269 -4.105) 4.690 11.268 ( -0.000 5.756 6.071) 8.366 11.483 ( 0.000 -0.714 -3.494) 3.566 11.647 ( -0.000 -2.285 8.721) 9.015 11.756 ( 0.000 0.330 -1.920) 1.948 11.919 ( 0.000 -3.483 -4.014) 5.315 11.959 ( 0.000 -2.760 -5.834) 6.454 12.396 ( -0.000 -1.767 0.833) 1.953 12.793 ( 0.000 7.063 -5.343) 8.856 14.477 ( -0.000 -1.814 9.405) 9.578 14.698 ( 0.000 -4.539 -6.564) 7.981 14.776 ( -0.000 -4.175 4.617) 6.225 14.849 ( 0.000 -1.237 -3.930) 4.120 14.987 ( 0.000 -0.289 0.111) 0.310 15.147 ( -0.000 0.575 0.424) 0.714 15.427 ( -0.000 1.876 1.632) 2.486 15.828 ( 0.000 -10.291 2.943) 10.704 15.929 ( 0.000 -0.103 -14.978) 14.979 16.124 ( 0.000 -4.322 -0.610) 4.365 16.390 ( -0.000 -0.602 7.977) 7.999 16.736 ( -0.000 1.336 15.862) 15.918 17.029 ( 0.000 2.378 -8.921) 9.232 17.368 ( 0.000 4.315 -5.760) 7.197 ======================= Grid point 82 (33/44) ======================= q-point: (-0.29 -0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.379 ( 1.484 -18.964 -15.123) 24.301 2.429 ( 5.173 -21.385 -13.254) 25.685 2.687 ( -19.678 -4.303 10.658) 22.788 2.930 ( -22.534 -1.771 7.386) 23.779 3.344 ( 12.948 0.564 7.034) 14.746 3.470 ( 11.441 -3.664 4.164) 12.714 3.548 ( 2.250 -0.608 4.496) 5.064 3.692 ( 0.659 1.257 -4.893) 5.095 3.735 ( 0.864 0.944 -4.788) 4.956 3.914 ( 1.938 -2.559 -7.097) 7.789 3.961 ( -9.792 2.973 9.047) 13.659 4.100 ( -2.203 -1.460 -4.553) 5.264 4.136 ( -0.448 3.306 3.166) 4.600 4.219 ( 4.979 -11.911 -11.101) 17.026 4.288 ( 0.936 0.880 -4.354) 4.540 4.381 ( -0.286 1.089 14.721) 14.764 4.593 ( -6.399 -1.243 -0.383) 6.530 4.810 ( -12.529 4.529 -7.536) 15.307 4.837 ( 1.978 -4.221 3.852) 6.047 5.085 ( -4.916 -0.040 -8.206) 9.566 5.289 ( 7.050 2.784 2.824) 8.089 5.395 ( 7.186 1.996 -2.410) 7.837 5.423 ( 4.571 5.725 4.298) 8.494 5.523 ( 5.812 5.104 7.430) 10.726 5.610 ( 1.265 -3.927 0.555) 4.163 5.702 ( 1.516 2.141 -5.288) 5.903 5.844 ( -2.069 2.291 3.871) 4.951 5.955 ( 3.246 4.172 -1.224) 5.426 6.070 ( 0.646 1.796 -7.323) 7.568 6.207 ( -1.578 3.286 -4.549) 5.830 7.547 ( 2.696 4.122 9.502) 10.702 7.753 ( 1.073 0.433 -4.660) 4.801 7.813 ( -3.958 1.901 6.110) 7.524 7.943 ( -4.811 8.495 2.313) 10.033 8.156 ( -1.661 -7.638 8.219) 11.342 8.187 ( 4.991 -4.109 -1.514) 6.640 8.599 ( 6.549 6.925 -9.111) 13.185 8.697 ( -2.693 12.122 4.518) 13.214 9.696 ( 2.027 -8.550 -0.212) 8.790 9.884 ( -4.262 1.972 0.675) 4.744 10.132 ( 4.402 -4.246 -0.712) 6.157 10.357 ( -4.410 1.051 -0.660) 4.581 10.928 ( 3.503 0.882 5.131) 6.275 11.133 ( -2.251 4.468 -3.122) 5.898 11.391 ( 1.156 3.259 2.479) 4.255 11.429 ( 0.880 1.194 -3.399) 3.709 11.717 ( -1.981 -3.825 5.849) 7.264 11.757 ( 0.850 -1.555 3.367) 3.805 11.826 ( -2.195 -2.967 -3.333) 4.973 11.843 ( -0.159 -2.224 -6.684) 7.046 12.430 ( 4.205 -3.701 4.727) 7.330 12.772 ( -3.331 9.551 -6.525) 12.037 14.568 ( 0.068 -4.322 5.716) 7.166 14.584 ( 2.123 -4.336 -4.621) 6.683 14.737 ( -8.216 -1.252 5.312) 9.863 14.744 ( -1.770 -3.419 -7.513) 8.442 15.047 ( 5.017 1.078 1.781) 5.432 15.154 ( 2.185 0.380 -2.886) 3.640 15.452 ( -1.962 -1.548 3.818) 4.563 15.647 ( -8.699 -3.564 -5.697) 10.992 15.846 ( 4.006 -4.376 -3.350) 6.813 16.023 ( -8.173 -1.768 -0.352) 8.370 16.559 ( 7.725 0.339 7.273) 10.615 16.837 ( -4.688 2.588 -1.047) 5.457 17.034 ( 8.133 -0.953 2.530) 8.570 17.312 ( -2.240 2.650 -4.824) 5.942 ======================= Grid point 89 (34/44) ======================= q-point: (-0.29 -0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 0.000 -20.069 -20.249) 28.510 2.006 ( 0.000 -26.662 -13.016) 29.669 3.020 ( -0.000 -1.254 12.807) 12.868 3.139 ( 0.000 -4.488 -4.815) 6.582 3.281 ( -0.000 -1.801 5.721) 5.998 3.406 ( 0.000 -14.701 -22.928) 27.236 3.449 ( -0.000 2.048 11.740) 11.917 3.548 ( 0.000 -7.370 -8.377) 11.157 3.643 ( 0.000 0.274 -8.636) 8.640 3.778 ( 0.000 -0.157 -7.428) 7.430 3.824 ( 0.000 -3.620 -2.509) 4.404 4.048 ( 0.000 -4.321 -2.940) 5.226 4.189 ( -0.000 1.687 5.591) 5.840 4.252 ( -0.000 5.655 3.642) 6.727 4.335 ( -0.000 7.584 -1.017) 7.652 4.509 ( 0.000 5.386 -18.013) 18.801 4.544 ( -0.000 0.701 6.646) 6.683 4.824 ( -0.000 -3.955 6.832) 7.894 4.921 ( -0.000 -0.013 3.537) 3.537 5.184 ( 0.000 -1.326 -5.866) 6.014 5.202 ( -0.000 -3.277 10.824) 11.309 5.358 ( -0.000 -0.657 6.826) 6.858 5.561 ( -0.000 6.182 0.622) 6.213 5.581 ( -0.000 -0.120 6.217) 6.218 5.637 ( -0.000 6.129 6.837) 9.182 5.697 ( -0.000 3.079 9.646) 10.126 5.914 ( 0.000 -0.413 -0.259) 0.488 5.994 ( -0.000 0.230 11.255) 11.257 6.057 ( -0.000 5.889 0.763) 5.938 6.222 ( -0.000 3.035 0.324) 3.052 7.574 ( 0.000 0.294 -4.004) 4.015 7.620 ( 0.000 -0.111 -12.866) 12.867 7.893 ( 0.000 8.387 -7.224) 11.069 8.002 ( 0.000 -4.016 -10.790) 11.513 8.136 ( -0.000 6.692 1.412) 6.839 8.277 ( -0.000 -2.699 21.941) 22.107 8.518 ( 0.000 8.526 -8.119) 11.773 8.966 ( -0.000 11.962 14.114) 18.501 9.548 ( 0.000 -9.067 -6.642) 11.240 9.944 ( -0.000 1.732 -0.029) 1.732 10.022 ( 0.000 -5.895 -2.924) 6.580 10.387 ( 0.000 0.123 -0.857) 0.866 10.962 ( -0.000 1.618 2.937) 3.353 11.182 ( -0.000 4.220 0.889) 4.312 11.300 ( 0.000 1.674 -7.838) 8.015 11.459 ( 0.000 -0.285 -0.434) 0.519 11.678 ( 0.000 -3.943 -8.145) 9.049 11.688 ( 0.000 -7.752 -1.820) 7.962 11.843 ( -0.000 2.034 4.733) 5.151 11.913 ( -0.000 2.187 9.704) 9.947 12.421 ( -0.000 -6.998 7.122) 9.985 12.797 ( 0.000 13.009 -9.832) 16.306 14.417 ( 0.000 -3.964 -8.723) 9.581 14.605 ( 0.000 -4.267 -10.694) 11.513 14.625 ( -0.000 -6.997 6.647) 9.651 14.908 ( -0.000 -0.424 8.211) 8.222 15.006 ( -0.000 2.733 -0.450) 2.770 15.095 ( 0.000 1.012 -3.013) 3.178 15.512 ( -0.000 -2.459 5.330) 5.870 15.632 ( 0.000 1.596 -8.752) 8.896 15.746 ( -0.000 -4.222 2.465) 4.889 16.104 ( -0.000 -0.974 0.866) 1.303 16.522 ( 0.000 -2.234 0.354) 2.262 16.770 ( 0.000 1.862 -14.241) 14.363 17.035 ( -0.000 -3.364 7.315) 8.052 17.352 ( -0.000 2.113 4.949) 5.381 ======================= Grid point 114 (35/44) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.538 ( -0.000 0.000 29.880) 29.880 2.538 ( -0.000 0.000 29.880) 29.880 3.221 ( 0.000 -0.000 -1.608) 1.608 3.283 ( 0.000 -0.000 -17.872) 17.872 3.295 ( -0.000 0.000 4.050) 4.050 3.295 ( -0.000 0.000 4.050) 4.050 3.372 ( -0.000 0.000 0.056) 0.056 3.372 ( 0.000 0.000 0.056) 0.056 3.666 ( 0.000 -0.000 -1.862) 1.862 3.666 ( 0.000 -0.000 -1.862) 1.862 3.898 ( 0.000 -0.000 -7.966) 7.966 4.013 ( -0.000 0.000 25.125) 25.125 4.324 ( -0.000 0.000 13.695) 13.695 4.350 ( 0.000 -0.000 -9.078) 9.078 4.350 ( 0.000 -0.000 -9.078) 9.078 4.458 ( -0.000 0.000 10.362) 10.362 4.579 ( 0.000 -0.000 -5.978) 5.978 4.579 ( 0.000 -0.000 -5.978) 5.978 5.076 ( -0.000 -0.000 -0.836) 0.836 5.076 ( 0.000 0.000 -0.836) 0.836 5.149 ( 0.000 -0.000 -5.981) 5.981 5.179 ( 0.000 -0.000 -2.011) 2.011 5.179 ( 0.000 -0.000 -2.011) 2.011 5.596 ( 0.000 -0.000 -1.394) 1.394 5.596 ( 0.000 -0.000 -1.394) 1.394 5.685 ( 0.000 -0.000 -9.115) 9.115 5.856 ( 0.000 -0.000 -1.525) 1.525 6.167 ( -0.000 0.000 35.724) 35.724 6.335 ( -0.000 0.000 6.595) 6.595 6.335 ( -0.000 0.000 6.595) 6.595 7.400 ( 0.000 -0.000 -35.415) 35.415 7.438 ( 0.000 -0.000 -17.751) 17.751 7.438 ( 0.000 -0.000 -17.751) 17.751 7.775 ( 0.000 -0.000 -0.288) 0.288 8.098 ( -0.000 0.000 12.012) 12.012 8.719 ( 0.000 -0.000 -3.390) 3.390 8.719 ( 0.000 -0.000 -3.390) 3.390 8.926 ( 0.000 -0.000 -0.818) 0.818 9.700 ( -0.000 0.000 2.963) 2.963 9.700 ( 0.000 0.000 2.963) 2.963 10.210 ( 0.000 -0.000 -1.623) 1.623 10.210 ( 0.000 -0.000 -1.623) 1.623 11.008 ( 0.000 -0.000 -4.242) 4.242 11.008 ( 0.000 -0.000 -4.242) 4.242 11.474 ( -0.000 0.000 6.231) 6.231 11.474 ( -0.000 0.000 6.231) 6.231 11.592 ( 0.000 -0.000 -8.760) 8.760 11.592 ( 0.000 -0.000 -8.760) 8.760 11.942 ( -0.000 0.000 8.654) 8.654 11.942 ( -0.000 0.000 8.654) 8.654 12.346 ( -0.000 0.000 6.672) 6.672 13.009 ( 0.000 -0.000 -10.558) 10.558 14.211 ( -0.000 0.000 0.277) 0.277 14.724 ( -0.000 0.000 7.983) 7.983 14.841 ( -0.000 0.000 1.622) 1.622 14.841 ( -0.000 0.000 1.622) 1.622 14.968 ( -0.000 0.000 1.390) 1.390 15.275 ( 0.000 -0.000 -3.880) 3.880 15.275 ( 0.000 -0.000 -3.880) 3.880 15.902 ( -0.000 0.000 11.153) 11.153 15.902 ( -0.000 0.000 11.153) 11.153 16.401 ( 0.000 -0.000 -9.976) 9.976 16.547 ( 0.000 -0.000 -9.915) 9.915 16.835 ( -0.000 0.000 4.732) 4.732 16.835 ( 0.000 0.000 4.732) 4.732 17.129 ( -0.000 0.000 1.208) 1.208 ======================= Grid point 115 (36/44) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( -10.981 -6.340 12.692) 17.941 2.887 ( -12.054 -6.959 7.848) 15.978 2.902 ( -6.005 -3.467 18.464) 19.723 2.996 ( -11.799 -6.812 17.270) 21.997 3.362 ( 4.363 2.519 0.115) 5.040 3.387 ( 1.913 1.104 -0.762) 2.337 3.516 ( 10.098 5.830 0.650) 11.679 3.553 ( -1.355 -0.782 0.803) 1.759 3.642 ( 8.223 4.748 -1.026) 9.551 3.717 ( 5.120 2.956 0.484) 5.932 3.760 ( -1.142 -0.659 -8.599) 8.700 4.130 ( -5.829 -3.365 -9.226) 11.420 4.157 ( -6.598 -3.809 -6.911) 10.286 4.357 ( 6.463 3.731 14.335) 16.161 4.369 ( -7.843 -4.528 0.889) 9.099 4.501 ( -1.252 -0.723 -4.187) 4.430 4.615 ( 8.686 5.015 5.918) 11.646 4.696 ( 4.691 2.708 7.102) 8.932 4.848 ( -15.705 -9.067 -2.974) 18.377 5.083 ( -1.847 -1.066 -0.096) 2.135 5.100 ( 0.229 0.132 -2.423) 2.437 5.157 ( 4.095 2.364 -4.144) 6.287 5.278 ( 9.802 5.659 -0.839) 11.349 5.561 ( 0.212 0.122 -2.363) 2.376 5.563 ( 0.581 0.335 -4.977) 5.022 5.669 ( 4.987 2.879 -2.093) 6.127 5.926 ( 8.299 4.792 -3.046) 10.056 6.373 ( -0.901 -0.520 -1.071) 1.493 6.401 ( 1.705 0.985 0.218) 1.981 6.571 ( 1.328 0.767 15.893) 15.966 6.955 ( -3.325 -1.920 -19.175) 19.556 7.160 ( -3.130 -1.807 -7.765) 8.565 7.434 ( 9.468 5.466 -7.592) 13.310 7.772 ( -0.335 -0.193 0.667) 0.771 8.198 ( -4.045 -2.335 10.669) 11.647 8.421 ( -11.491 -6.634 -8.421) 15.715 8.824 ( 10.672 6.161 -10.537) 16.214 8.928 ( 1.384 0.799 -3.951) 4.262 9.602 ( -8.099 -4.676 7.342) 11.890 9.904 ( 6.815 3.935 6.074) 9.941 10.122 ( -3.234 -1.867 -1.094) 3.891 10.234 ( 0.381 0.220 -1.737) 1.792 10.948 ( 0.910 0.525 -3.131) 3.302 11.005 ( 1.845 1.065 -1.920) 2.868 11.406 ( -3.801 -2.195 -8.559) 9.619 11.518 ( -0.209 -0.121 -1.390) 1.411 11.534 ( -1.670 -0.964 7.015) 7.275 11.609 ( 3.168 1.829 1.869) 4.108 12.022 ( -0.149 -0.086 4.520) 4.524 12.027 ( -0.546 -0.315 3.902) 3.953 12.398 ( -0.497 -0.287 2.175) 2.250 12.876 ( 0.265 0.153 -10.146) 10.151 14.262 ( 0.673 0.389 5.845) 5.896 14.788 ( -6.728 -3.885 3.019) 8.335 14.818 ( 1.242 0.717 4.418) 4.645 14.879 ( 0.079 0.046 2.572) 2.574 15.011 ( -0.478 -0.276 2.157) 2.226 15.212 ( 1.721 0.994 -0.247) 2.003 15.273 ( 1.453 0.839 -4.874) 5.154 15.902 ( -8.342 -4.816 10.897) 14.544 16.175 ( 5.110 2.950 13.877) 15.080 16.273 ( -1.697 -0.980 -12.135) 12.292 16.373 ( -6.216 -3.589 -0.104) 7.179 16.661 ( -6.605 -3.813 -3.348) 8.329 17.101 ( 6.901 3.984 0.345) 7.976 17.136 ( 5.508 3.180 -2.821) 6.958 ======================= Grid point 116 (37/44) ======================= q-point: (-0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.494 ( -23.620 -13.637 6.448) 28.026 2.585 ( -21.491 -12.408 12.727) 27.889 3.192 ( 0.347 0.200 17.441) 17.445 3.216 ( -2.294 -1.325 20.973) 21.139 3.364 ( 0.443 0.255 -2.209) 2.268 3.421 ( -5.994 -3.461 -3.068) 7.571 3.477 ( 5.645 3.259 -0.839) 6.572 3.529 ( -4.206 -2.428 -8.659) 9.928 3.730 ( 5.872 3.390 2.391) 7.189 3.836 ( 0.602 0.348 -3.532) 3.600 3.898 ( -8.565 -4.945 1.266) 9.970 3.937 ( 8.942 5.163 4.706) 11.348 3.960 ( 0.664 0.383 -0.823) 1.125 4.254 ( -7.731 -4.463 0.130) 8.928 4.378 ( -2.898 -1.673 -5.237) 6.215 4.402 ( -15.671 -9.048 -5.667) 18.962 4.590 ( 3.314 1.913 2.561) 4.605 4.855 ( 6.964 4.021 6.069) 10.074 4.912 ( 4.327 2.498 8.028) 9.456 5.074 ( -0.458 -0.264 4.041) 4.076 5.089 ( 1.103 0.637 -2.166) 2.512 5.272 ( 9.358 5.403 -0.097) 10.806 5.456 ( 9.469 5.467 -4.338) 11.763 5.528 ( 0.743 0.429 -3.284) 3.395 5.533 ( 2.579 1.489 -4.147) 5.105 5.764 ( 5.017 2.897 0.889) 5.861 6.026 ( 6.507 3.757 -6.162) 9.718 6.274 ( -1.108 -0.640 -20.806) 20.846 6.310 ( 0.145 0.084 -25.052) 25.053 6.367 ( 5.306 3.063 -15.585) 16.746 7.112 ( -1.157 -0.668 28.173) 28.205 7.181 ( 2.217 1.280 10.791) 11.091 7.604 ( 7.826 4.519 6.512) 11.139 7.792 ( -0.007 -0.004 3.184) 3.184 8.108 ( -8.156 -4.709 -8.342) 12.581 8.238 ( -3.371 -1.946 8.339) 9.203 8.841 ( -1.371 -0.791 -10.439) 10.558 8.881 ( 11.951 6.900 -14.744) 20.195 9.569 ( -7.708 -4.450 11.476) 14.523 10.051 ( -3.104 -1.792 -0.695) 3.651 10.119 ( 5.475 3.161 7.763) 10.012 10.181 ( -2.879 -1.662 -1.401) 3.608 10.956 ( 2.722 1.571 -1.936) 3.691 11.047 ( 2.436 1.407 2.256) 3.606 11.238 ( -2.032 -1.173 -7.846) 8.189 11.493 ( 0.173 0.100 -2.233) 2.242 11.592 ( -2.558 -1.477 8.286) 8.796 11.689 ( 0.859 0.496 3.872) 3.997 12.010 ( -2.465 -1.423 -1.521) 3.227 12.043 ( 0.108 0.062 -1.404) 1.410 12.407 ( -0.168 -0.097 2.210) 2.218 12.763 ( 0.304 0.176 -9.329) 9.335 14.359 ( -0.484 -0.280 8.153) 8.172 14.670 ( -9.763 -5.637 4.860) 12.276 14.863 ( 0.298 0.172 -1.301) 1.346 14.919 ( 0.600 0.347 3.844) 3.906 14.995 ( -1.014 -0.586 -0.368) 1.228 15.198 ( -1.779 -1.027 -6.438) 6.758 15.323 ( 4.425 2.555 5.418) 7.447 15.857 ( -8.448 -4.877 8.018) 12.627 16.003 ( -7.754 -4.477 -10.924) 14.124 16.376 ( -0.763 -0.440 5.369) 5.440 16.418 ( 1.369 0.790 12.902) 12.998 16.475 ( -4.977 -2.873 -5.380) 7.872 17.114 ( 2.864 1.653 -4.044) 5.224 17.282 ( 8.704 5.025 -5.077) 11.260 ======================= Grid point 117 (38/44) ======================= q-point: (-0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -22.319 -12.886 12.844) 28.795 2.323 ( -23.646 -13.652 13.453) 30.438 3.216 ( -2.771 -1.600 -8.860) 9.420 3.229 ( -4.892 -2.824 -2.723) 6.271 3.353 ( -8.300 -4.792 5.406) 11.004 3.399 ( -1.745 -1.008 6.043) 6.370 3.481 ( -0.012 -0.007 14.452) 14.452 3.538 ( 4.033 2.329 -7.416) 8.757 3.618 ( -11.469 -6.622 5.633) 14.391 3.715 ( -2.905 -1.677 2.784) 4.359 3.943 ( -12.575 -7.260 5.095) 15.389 4.022 ( 1.609 0.929 2.714) 3.289 4.146 ( 8.637 4.987 3.655) 10.622 4.183 ( 6.401 3.695 11.817) 13.938 4.255 ( 1.012 0.584 -5.228) 5.356 4.265 ( -1.522 -0.879 -5.034) 5.332 4.596 ( -0.727 -0.420 -2.456) 2.596 4.933 ( -1.765 -1.019 -0.961) 2.253 5.029 ( -1.393 -0.804 -6.614) 6.807 5.080 ( 2.107 1.216 7.679) 8.056 5.226 ( 6.322 3.650 5.569) 9.181 5.450 ( 1.056 0.610 -8.616) 8.702 5.478 ( 11.531 6.657 -2.885) 13.624 5.561 ( 3.808 2.199 -8.474) 9.547 5.565 ( 3.704 2.139 3.275) 5.387 5.813 ( 4.537 2.619 -20.986) 21.630 5.910 ( 0.356 0.206 -4.908) 4.926 6.029 ( 3.879 2.239 -7.308) 8.572 6.205 ( 2.454 1.417 -6.730) 7.303 6.218 ( 2.846 1.643 -21.724) 21.972 7.411 ( -0.371 -0.214 20.682) 20.686 7.426 ( 3.411 1.970 15.069) 15.575 7.792 ( -0.568 -0.328 -2.998) 3.069 7.854 ( 2.010 1.160 14.672) 14.854 8.005 ( 3.092 1.785 2.614) 4.425 8.314 ( 2.512 1.451 6.709) 7.309 8.609 ( -4.259 -2.459 -16.954) 17.653 8.929 ( 12.159 7.020 -15.136) 20.645 9.575 ( -6.824 -3.940 11.021) 13.549 9.977 ( -3.079 -1.778 -1.010) 3.696 10.090 ( -4.720 -2.725 1.014) 5.544 10.311 ( 4.151 2.397 4.854) 6.822 10.978 ( 0.927 0.535 -1.536) 1.872 11.152 ( 2.136 1.233 -4.976) 5.554 11.157 ( 2.720 1.571 6.624) 7.331 11.470 ( -0.036 -0.021 -1.492) 1.493 11.640 ( -3.297 -1.904 8.399) 9.222 11.733 ( -1.960 -1.131 4.275) 4.837 11.914 ( -2.068 -1.194 -5.241) 5.759 11.994 ( 0.548 0.317 -6.609) 6.639 12.506 ( 4.583 2.646 8.454) 9.974 12.624 ( -2.665 -1.539 -9.673) 10.151 14.415 ( -4.214 -2.433 6.799) 8.361 14.576 ( -7.096 -4.097 8.785) 12.013 14.794 ( -3.424 -1.977 -4.456) 5.957 14.982 ( 0.148 0.085 -0.058) 0.181 14.993 ( 3.568 2.060 -0.613) 4.165 15.060 ( -4.190 -2.419 -3.199) 5.800 15.483 ( 3.225 1.862 7.443) 8.323 15.697 ( -6.363 -3.674 -8.902) 11.542 15.824 ( -5.635 -3.253 3.149) 7.228 16.234 ( -4.894 -2.825 -8.013) 9.805 16.532 ( -2.027 -1.171 6.196) 6.624 16.558 ( 1.285 0.742 13.501) 13.582 17.118 ( 0.966 0.558 -2.952) 3.156 17.344 ( 6.928 4.000 -8.313) 11.537 ======================= Grid point 122 (39/44) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.989 ( -0.000 -15.234 9.967) 18.205 3.097 ( -0.000 -10.770 11.389) 15.675 3.121 ( -0.000 -3.326 10.041) 10.577 3.199 ( -0.000 -3.629 9.847) 10.495 3.345 ( -0.000 -3.027 3.137) 4.360 3.404 ( -0.000 -0.710 18.812) 18.826 3.494 ( 0.000 0.871 -0.893) 1.247 3.535 ( 0.000 -7.031 -1.383) 7.166 3.606 ( 0.000 -0.939 -6.302) 6.372 3.693 ( -0.000 8.864 5.446) 10.403 3.736 ( -0.000 8.014 2.132) 8.293 3.957 ( 0.000 -5.244 -8.769) 10.217 4.154 ( 0.000 5.666 -11.394) 12.725 4.377 ( 0.000 -4.855 -5.677) 7.469 4.402 ( 0.000 -1.938 -5.442) 5.777 4.486 ( -0.000 5.793 6.178) 8.469 4.716 ( -0.000 5.762 9.658) 11.246 4.776 ( -0.000 2.135 8.372) 8.640 4.958 ( 0.000 -5.740 0.475) 5.760 5.059 ( 0.000 3.035 -4.285) 5.251 5.094 ( -0.000 -1.185 0.798) 1.428 5.130 ( -0.000 1.745 0.333) 1.776 5.215 ( -0.000 6.903 1.414) 7.046 5.420 ( 0.000 -5.835 -6.404) 8.664 5.587 ( 0.000 3.912 -2.276) 4.526 5.642 ( -0.000 2.770 1.254) 3.041 5.861 ( 0.000 7.210 -5.319) 8.960 6.287 ( 0.000 -0.147 -11.203) 11.204 6.306 ( 0.000 -1.061 -34.123) 34.140 6.316 ( 0.000 1.952 -15.553) 15.675 7.124 ( -0.000 -2.832 19.369) 19.575 7.179 ( -0.000 -1.839 17.152) 17.250 7.451 ( -0.000 12.410 7.490) 14.495 7.791 ( -0.000 0.238 1.924) 1.939 8.253 ( 0.000 -9.410 -3.945) 10.204 8.395 ( 0.000 -2.611 -0.831) 2.740 8.575 ( 0.000 5.549 -15.246) 16.225 8.874 ( 0.000 -0.047 -7.043) 7.043 9.736 ( -0.000 -6.933 12.211) 14.042 9.986 ( -0.000 6.844 6.274) 9.285 10.087 ( 0.000 -5.716 -1.195) 5.840 10.246 ( -0.000 4.598 -1.489) 4.833 10.887 ( 0.000 -3.716 -0.228) 3.723 11.024 ( -0.000 5.464 0.610) 5.498 11.291 ( 0.000 -4.465 -8.424) 9.534 11.464 ( 0.000 4.467 -6.762) 8.104 11.634 ( -0.000 -2.218 8.413) 8.701 11.679 ( -0.000 1.523 6.317) 6.498 12.050 ( 0.000 -0.816 0.170) 0.833 12.051 ( 0.000 -1.382 -0.375) 1.432 12.410 ( 0.000 -0.060 -0.120) 0.134 12.747 ( 0.000 1.780 -10.183) 10.337 14.364 ( -0.000 0.337 9.574) 9.580 14.837 ( 0.000 -0.135 -0.244) 0.279 14.880 ( -0.000 -1.394 2.700) 3.038 14.887 ( -0.000 -3.520 4.538) 5.743 15.085 ( -0.000 -0.486 4.306) 4.333 15.108 ( 0.000 -4.597 -3.203) 5.603 15.282 ( -0.000 6.197 -0.290) 6.204 16.061 ( -0.000 -9.565 11.288) 14.796 16.119 ( 0.000 0.190 -14.326) 14.327 16.334 ( -0.000 1.934 9.890) 10.077 16.416 ( -0.000 3.268 7.595) 8.268 16.585 ( 0.000 -16.792 -2.352) 16.955 17.053 ( 0.000 1.722 -7.517) 7.712 17.111 ( -0.000 13.799 -3.496) 14.235 ======================= Grid point 123 (40/44) ======================= q-point: (-0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.795 ( -19.080 -12.621 8.921) 24.555 2.975 ( -18.365 -9.297 13.474) 24.602 3.173 ( 1.962 -13.282 -7.585) 15.420 3.261 ( 1.406 -12.474 -4.998) 13.511 3.335 ( 5.545 -3.760 5.492) 8.663 3.421 ( 2.587 -3.618 5.692) 7.223 3.512 ( -4.487 1.500 1.189) 4.879 3.649 ( -3.759 3.128 17.967) 18.620 3.728 ( 10.317 -1.390 2.902) 10.807 3.777 ( 1.727 2.402 0.338) 2.977 3.853 ( -0.804 0.645 2.397) 2.610 3.990 ( 5.409 8.251 10.280) 14.248 4.043 ( -3.777 5.093 -4.262) 7.640 4.206 ( -2.115 -5.151 -5.680) 7.954 4.326 ( -0.114 1.000 -7.785) 7.850 4.564 ( 1.272 1.507 -2.914) 3.519 4.667 ( -23.685 -3.966 2.433) 24.137 4.871 ( 2.317 0.439 4.782) 5.332 4.936 ( 6.094 2.983 3.965) 7.858 5.080 ( -1.854 0.822 -0.563) 2.105 5.142 ( 0.331 2.668 0.055) 2.689 5.165 ( 8.272 1.568 -2.855) 8.890 5.356 ( 5.399 -2.423 -0.382) 5.930 5.373 ( 6.225 8.554 -2.281) 10.822 5.592 ( -1.006 5.131 -0.054) 5.229 5.702 ( 4.184 0.485 -5.372) 6.826 5.849 ( 2.143 0.957 -16.143) 16.312 5.905 ( 2.661 1.029 -11.032) 11.395 6.124 ( 0.244 3.046 -16.126) 16.413 6.165 ( 1.520 4.518 -13.036) 13.880 7.309 ( 2.933 -2.318 16.632) 17.047 7.470 ( -2.622 2.471 21.903) 22.197 7.726 ( 3.622 6.874 11.686) 14.033 7.833 ( 0.153 4.755 4.153) 6.315 8.018 ( -3.263 -2.949 -13.271) 13.981 8.341 ( -3.598 -3.167 1.777) 5.113 8.558 ( 11.250 3.981 -11.764) 16.757 8.733 ( -2.777 -4.145 -9.335) 10.585 9.791 ( -6.359 -3.506 11.028) 13.204 10.013 ( -0.408 -6.238 -1.907) 6.536 10.147 ( 5.646 2.475 4.970) 7.919 10.243 ( -3.598 4.697 -1.138) 6.025 10.900 ( 2.797 -2.524 3.028) 4.833 11.110 ( 0.243 5.108 3.803) 6.373 11.151 ( -0.840 -0.550 -6.648) 6.723 11.427 ( 2.025 4.379 -7.650) 9.044 11.712 ( -1.278 -2.909 8.958) 9.505 11.759 ( -0.608 -0.452 6.068) 6.115 11.990 ( -1.562 -2.643 -4.130) 5.146 12.007 ( -0.957 -1.347 -4.500) 4.793 12.423 ( 1.313 0.324 2.000) 2.414 12.651 ( 0.099 3.262 -9.079) 9.647 14.485 ( -0.928 -0.217 9.700) 9.747 14.804 ( 1.257 -1.081 -5.595) 5.836 14.824 ( -7.796 -4.995 5.117) 10.579 14.917 ( 0.199 -4.503 1.361) 4.708 15.029 ( -0.972 0.225 0.777) 1.265 15.131 ( 1.247 -0.216 -3.161) 3.405 15.383 ( 1.969 2.546 7.906) 8.536 15.887 ( -4.643 -1.240 -14.957) 15.710 16.047 ( -7.108 -9.078 9.122) 14.702 16.336 ( -3.620 -10.990 -5.109) 12.649 16.492 ( 3.914 -3.940 8.744) 10.358 16.617 ( -2.287 5.434 11.590) 13.003 17.004 ( 5.331 3.020 -6.716) 9.091 17.174 ( 2.891 9.983 -7.630) 12.893 ======================= Grid point 124 (41/44) ======================= q-point: (-0.29 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.543 ( -20.521 -10.000 13.649) 26.597 2.721 ( -23.565 -9.314 8.710) 26.795 2.934 ( 3.538 -18.243 -12.410) 22.346 3.075 ( 4.184 -19.749 -5.367) 20.889 3.427 ( -4.929 8.282 -5.274) 10.987 3.483 ( 4.952 2.144 2.933) 6.142 3.561 ( -1.914 1.074 7.490) 7.805 3.657 ( -3.369 0.696 -1.129) 3.621 3.736 ( -7.527 0.494 1.150) 7.630 3.852 ( -4.418 1.434 9.163) 10.273 3.975 ( 11.355 -4.646 1.281) 12.335 4.056 ( 3.340 -3.572 -4.840) 6.880 4.140 ( 2.578 2.739 4.620) 5.957 4.219 ( -1.282 2.204 -7.593) 8.010 4.345 ( -8.496 -0.890 10.916) 13.861 4.370 ( -9.884 2.128 23.773) 25.834 4.525 ( 1.019 1.546 -9.964) 10.135 4.826 ( 1.845 -10.749 -7.498) 13.235 4.993 ( -0.420 -1.730 -8.471) 8.656 5.041 ( 4.466 -2.241 -4.004) 6.403 5.208 ( 4.656 8.235 0.415) 9.469 5.277 ( 8.826 3.316 -3.130) 9.934 5.430 ( -3.977 9.078 -1.951) 10.101 5.491 ( 4.338 6.983 1.401) 8.339 5.593 ( 1.393 3.505 -6.214) 7.269 5.644 ( 1.233 -0.464 1.674) 2.131 5.817 ( 6.297 -1.471 1.811) 6.715 5.933 ( 3.718 1.368 -12.330) 12.950 6.020 ( -0.713 5.950 -0.380) 6.005 6.107 ( 3.823 2.967 -4.994) 6.954 7.562 ( 2.831 -0.488 14.069) 14.359 7.670 ( -3.179 3.906 5.054) 7.135 7.709 ( 0.432 -0.240 -0.383) 0.625 7.909 ( 6.017 -0.492 -6.384) 8.786 8.110 ( -1.225 7.798 15.830) 17.689 8.324 ( 4.165 0.160 -1.719) 4.509 8.496 ( -7.502 -2.768 -8.309) 11.532 8.619 ( 11.068 3.315 -10.025) 15.297 9.781 ( -7.381 -2.363 7.415) 10.726 9.923 ( 0.465 -6.618 -3.026) 7.292 10.194 ( -6.034 3.906 -0.278) 7.194 10.292 ( 5.819 -0.752 2.141) 6.246 10.973 ( -0.123 0.802 2.102) 2.253 11.046 ( 2.903 -0.353 -4.356) 5.246 11.270 ( 1.000 5.379 8.573) 10.170 11.405 ( 3.427 3.211 -6.980) 8.413 11.773 ( -2.651 -3.079 8.774) 9.669 11.806 ( -1.285 -1.853 5.155) 5.627 11.870 ( -3.069 -2.894 -5.582) 6.997 11.895 ( -0.608 -1.758 -7.912) 8.127 12.538 ( 5.920 1.368 6.852) 9.157 12.555 ( -2.519 3.234 -7.931) 8.928 14.562 ( -4.160 -0.636 8.266) 9.275 14.716 ( -0.045 -2.243 -6.429) 6.809 14.742 ( -5.416 -4.098 4.377) 8.080 14.852 ( 0.112 -7.889 -3.269) 8.541 15.063 ( -1.700 4.481 0.317) 4.803 15.094 ( -0.118 0.575 0.343) 0.679 15.543 ( 2.829 -2.709 10.176) 10.904 15.623 ( -4.923 -2.469 -11.101) 12.392 15.952 ( -9.690 -5.249 5.173) 12.174 16.124 ( -0.529 -10.205 -6.336) 12.024 16.640 ( -4.664 3.769 0.431) 6.012 16.683 ( 3.998 -0.354 8.678) 9.562 17.095 ( 0.653 4.466 -0.321) 4.524 17.184 ( 6.943 4.710 -6.030) 10.332 ======================= Grid point 130 (42/44) ======================= q-point: (-0.43 -0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.857 ( 0.000 -19.581 -8.127) 21.201 2.984 ( 0.000 -20.631 -5.115) 21.255 3.069 ( -0.000 -9.072 6.860) 11.373 3.238 ( -0.000 -4.855 3.470) 5.967 3.325 ( -0.000 -1.883 1.266) 2.269 3.328 ( -0.000 -4.825 8.152) 9.473 3.630 ( -0.000 -5.113 11.346) 12.444 3.666 ( 0.000 -0.391 -7.613) 7.623 3.682 ( -0.000 1.786 0.042) 1.786 3.950 ( -0.000 0.391 7.995) 8.005 3.969 ( -0.000 2.876 0.621) 2.943 4.021 ( -0.000 4.333 6.902) 8.149 4.090 ( 0.000 3.113 -1.524) 3.466 4.197 ( 0.000 0.030 -9.082) 9.082 4.276 ( -0.000 6.351 14.138) 15.499 4.480 ( 0.000 2.351 -10.576) 10.834 4.754 ( 0.000 -12.627 -21.496) 24.931 4.917 ( -0.000 -2.812 4.252) 5.098 4.927 ( -0.000 -2.514 3.731) 4.499 5.061 ( 0.000 5.751 -2.950) 6.464 5.077 ( -0.000 7.627 -1.025) 7.696 5.197 ( -0.000 2.597 7.780) 8.202 5.290 ( 0.000 4.220 -2.678) 4.998 5.359 ( -0.000 1.381 1.922) 2.367 5.594 ( 0.000 2.791 -7.597) 8.093 5.642 ( -0.000 2.316 4.690) 5.231 5.782 ( -0.000 3.147 2.519) 4.031 5.876 ( -0.000 2.556 3.041) 3.973 5.948 ( 0.000 4.841 -13.772) 14.598 6.084 ( 0.000 7.268 -7.058) 10.131 7.483 ( -0.000 -1.765 16.339) 16.434 7.748 ( 0.000 -0.464 -4.651) 4.674 7.761 ( -0.000 4.761 14.240) 15.015 7.835 ( 0.000 0.486 -15.572) 15.580 8.066 ( -0.000 10.442 14.111) 17.555 8.260 ( 0.000 10.665 -16.808) 19.906 8.450 ( -0.000 -9.895 8.707) 13.180 8.625 ( 0.000 -3.348 -5.791) 6.689 9.905 ( 0.000 -7.439 -0.991) 7.504 9.951 ( -0.000 -2.961 3.751) 4.779 10.139 ( -0.000 -0.354 1.202) 1.253 10.301 ( -0.000 5.421 -1.358) 5.588 10.922 ( -0.000 -2.106 6.217) 6.564 11.069 ( 0.000 1.351 -5.540) 5.702 11.245 ( -0.000 6.615 7.425) 9.944 11.332 ( 0.000 5.042 -10.190) 11.369 11.807 ( -0.000 -3.106 8.583) 9.127 11.832 ( -0.000 -2.845 6.396) 7.000 11.911 ( 0.000 -2.942 -5.942) 6.630 11.924 ( 0.000 -2.566 -7.086) 7.537 12.448 ( -0.000 -0.077 4.447) 4.447 12.589 ( 0.000 5.820 -7.446) 9.450 14.616 ( -0.000 -0.170 9.653) 9.654 14.686 ( 0.000 -3.472 -7.749) 8.491 14.861 ( 0.000 -5.575 -2.176) 5.985 14.932 ( -0.000 -5.648 4.501) 7.222 14.996 ( 0.000 -1.158 -0.873) 1.450 15.109 ( 0.000 1.910 -1.703) 2.559 15.500 ( -0.000 -0.722 10.848) 10.872 15.728 ( 0.000 1.355 -15.112) 15.173 16.080 ( 0.000 -14.426 2.946) 14.724 16.239 ( 0.000 -9.865 -1.483) 9.976 16.524 ( -0.000 -2.232 8.556) 8.843 16.846 ( 0.000 3.093 -11.776) 12.176 16.875 ( -0.000 5.300 14.262) 15.215 17.153 ( 0.000 10.530 -7.508) 12.932 ======================= Grid point 171 (43/44) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.263 ( -0.000 0.000 3.969) 3.969 3.275 ( -0.000 0.000 5.562) 5.562 3.275 ( -0.000 0.000 5.562) 5.562 3.379 ( -0.000 -0.000 -0.397) 0.397 3.379 ( 0.000 0.000 -0.397) 0.397 3.523 ( 0.000 -0.000 -5.218) 5.218 3.553 ( -0.000 0.000 24.887) 24.887 3.643 ( -0.000 0.000 2.326) 2.326 3.643 ( -0.000 0.000 2.326) 2.326 3.705 ( -0.000 0.000 15.664) 15.664 3.705 ( -0.000 0.000 15.664) 15.664 3.931 ( 0.000 -0.000 -7.056) 7.056 3.931 ( 0.000 -0.000 -7.056) 7.056 4.316 ( 0.000 -0.000 -9.868) 9.868 4.316 ( 0.000 -0.000 -9.868) 9.868 4.457 ( 0.000 -0.000 -3.481) 3.481 4.785 ( -0.000 0.000 7.725) 7.725 4.848 ( -0.000 0.000 5.723) 5.723 5.039 ( -0.000 0.000 1.713) 1.713 5.091 ( -0.000 0.000 0.425) 0.425 5.091 ( 0.000 0.000 0.425) 0.425 5.115 ( -0.000 0.000 0.640) 0.640 5.115 ( -0.000 0.000 0.640) 0.640 5.363 ( 0.000 -0.000 -9.052) 9.052 5.621 ( -0.000 0.000 4.427) 4.427 5.621 ( -0.000 0.000 4.427) 4.427 5.702 ( 0.000 -0.000 -5.460) 5.460 5.888 ( 0.000 -0.000 -28.263) 28.263 6.089 ( 0.000 -0.000 -17.677) 17.677 6.089 ( 0.000 -0.000 -17.677) 17.677 7.439 ( -0.000 0.000 16.967) 16.967 7.439 ( -0.000 0.000 16.967) 16.967 7.462 ( -0.000 0.000 21.375) 21.375 7.804 ( -0.000 0.000 0.290) 0.290 8.205 ( 0.000 -0.000 -20.232) 20.232 8.205 ( 0.000 -0.000 -20.232) 20.232 8.512 ( -0.000 0.000 9.934) 9.934 8.825 ( 0.000 -0.000 -5.285) 5.285 9.974 ( -0.000 0.000 8.311) 8.311 9.974 ( -0.000 0.000 8.311) 8.311 10.152 ( 0.000 -0.000 -1.898) 1.898 10.152 ( 0.000 -0.000 -1.898) 1.898 10.969 ( -0.000 0.000 3.552) 3.552 10.969 ( -0.000 0.000 3.552) 3.552 11.261 ( 0.000 -0.000 -9.393) 9.393 11.261 ( 0.000 -0.000 -9.393) 9.393 11.769 ( -0.000 0.000 8.638) 8.638 11.769 ( -0.000 0.000 8.638) 8.638 12.037 ( 0.000 -0.000 -3.691) 3.691 12.037 ( 0.000 -0.000 -3.691) 3.691 12.407 ( -0.000 0.000 0.366) 0.366 12.602 ( 0.000 -0.000 -9.531) 9.531 14.495 ( -0.000 0.000 10.463) 10.463 14.803 ( 0.000 -0.000 -4.468) 4.468 14.955 ( -0.000 0.000 4.175) 4.175 14.955 ( -0.000 0.000 4.175) 4.175 15.123 ( 0.000 -0.000 -4.286) 4.286 15.123 ( 0.000 -0.000 -4.286) 4.286 15.275 ( -0.000 0.000 14.453) 14.453 15.921 ( 0.000 -0.000 -16.790) 16.790 16.398 ( -0.000 0.000 13.426) 13.426 16.398 ( -0.000 0.000 13.426) 13.426 16.468 ( -0.000 0.000 8.266) 8.266 16.801 ( -0.000 -0.000 -6.437) 6.437 16.801 ( 0.000 -0.000 -6.437) 6.437 16.912 ( 0.000 -0.000 -11.260) 11.260 ======================= Grid point 172 (44/44) ======================= q-point: (-0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.088 ( -16.473 -9.511 7.572) 20.473 3.239 ( -12.755 -7.364 4.771) 15.481 3.276 ( -5.000 -2.887 -4.762) 7.484 3.360 ( -1.824 -1.053 -6.099) 6.453 3.375 ( 2.040 1.178 2.167) 3.200 3.389 ( -2.138 -1.234 -2.356) 3.412 3.610 ( -3.744 -2.161 6.799) 8.057 3.753 ( 0.927 0.535 -2.080) 2.339 3.754 ( -2.321 -1.340 -2.066) 3.384 3.806 ( 5.495 3.172 0.861) 6.403 3.928 ( -2.097 -1.211 15.280) 15.470 4.010 ( 4.972 2.871 14.549) 15.640 4.054 ( 2.604 1.503 10.806) 11.216 4.169 ( -0.155 -0.089 -13.543) 13.544 4.181 ( 2.355 1.359 -0.196) 2.726 4.385 ( 5.871 3.390 -17.438) 18.710 4.848 ( -12.574 -7.260 4.696) 15.260 4.895 ( 3.709 2.142 3.584) 5.585 4.947 ( 1.355 0.782 3.846) 4.152 5.057 ( -3.257 -1.880 -2.985) 4.801 5.097 ( -1.897 -1.095 -6.049) 6.433 5.170 ( 3.707 2.140 4.022) 5.873 5.204 ( 4.914 2.837 -3.167) 6.498 5.304 ( 6.559 3.787 -5.090) 9.125 5.593 ( -4.254 -2.456 -4.689) 6.791 5.627 ( -0.235 -0.136 3.986) 3.995 5.734 ( 4.244 2.451 0.986) 4.999 5.826 ( 5.249 3.031 4.585) 7.600 5.879 ( 1.620 0.936 -14.463) 14.584 5.942 ( 4.970 2.869 -10.906) 12.324 7.593 ( -2.184 -1.261 18.885) 19.053 7.654 ( -1.114 -0.643 13.047) 13.111 7.758 ( -2.971 -1.715 -9.709) 10.298 7.837 ( 8.433 4.869 19.236) 21.561 7.865 ( -0.374 -0.216 -13.817) 13.824 8.107 ( 9.778 5.645 -20.017) 22.982 8.599 ( -2.844 -1.642 8.267) 8.895 8.696 ( -4.693 -2.710 -8.166) 9.800 9.964 ( -5.933 -3.426 6.843) 9.683 10.062 ( -2.618 -1.512 -3.596) 4.698 10.158 ( 3.307 1.909 1.613) 4.145 10.168 ( 3.078 1.777 0.384) 3.575 10.986 ( -1.251 -0.722 5.874) 6.049 11.069 ( -2.843 -1.641 -8.533) 9.143 11.119 ( 4.302 2.484 8.246) 9.627 11.242 ( 5.539 3.198 -9.251) 11.247 11.860 ( -1.550 -0.895 8.482) 8.669 11.864 ( -1.340 -0.774 7.567) 7.724 11.954 ( -1.619 -0.935 -6.825) 7.077 11.957 ( -1.502 -0.867 -6.331) 6.564 12.446 ( 1.780 1.028 4.000) 4.497 12.509 ( 1.105 0.638 -7.216) 7.328 14.613 ( -0.840 -0.485 9.186) 9.237 14.727 ( 0.114 0.066 -7.682) 7.683 14.952 ( -5.532 -3.194 3.455) 7.263 15.015 ( -1.091 -0.630 3.370) 3.597 15.015 ( -2.120 -1.224 -1.607) 2.928 15.088 ( 0.552 0.319 -4.083) 4.133 15.501 ( 2.202 1.271 15.269) 15.479 15.697 ( -0.770 -0.445 -16.650) 16.674 16.323 ( -13.342 -7.703 9.178) 17.932 16.440 ( -10.634 -6.140 -5.015) 13.264 16.640 ( -1.193 -0.689 1.282) 1.881 16.653 ( 1.718 0.992 9.748) 9.948 16.872 ( 10.675 6.163 -0.684) 12.346 16.905 ( 8.752 5.053 -10.801) 14.791 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/22638 10.0 3853.302 3853.302 8263.410 0.000 -0.000 0.000 3/22638 20.0 624.425 624.425 1107.082 0.000 -0.000 0.000 3/22638 30.0 173.837 173.837 282.687 0.000 -0.000 0.000 3/22638 40.0 79.545 79.545 128.155 0.000 -0.000 0.000 3/22638 50.0 47.183 47.183 77.351 0.000 -0.000 0.000 3/22638 60.0 32.252 32.252 54.300 0.000 -0.000 0.000 3/22638 70.0 24.024 24.024 41.608 0.000 -0.000 0.000 3/22638 80.0 18.941 18.941 33.688 0.000 -0.000 0.000 3/22638 90.0 15.544 15.544 28.301 0.000 -0.000 0.000 3/22638 100.0 13.137 13.137 24.405 0.000 -0.000 0.000 3/22638 110.0 11.355 11.355 21.457 0.000 -0.000 0.000 3/22638 120.0 9.990 9.990 19.148 0.000 -0.000 0.000 3/22638 130.0 8.915 8.915 17.292 0.000 -0.000 0.000 3/22638 140.0 8.048 8.048 15.768 0.000 -0.000 0.000 3/22638 150.0 7.335 7.335 14.495 0.000 -0.000 0.000 3/22638 160.0 6.740 6.740 13.416 0.000 -0.000 0.000 3/22638 170.0 6.236 6.236 12.490 0.000 -0.000 0.000 3/22638 180.0 5.804 5.804 11.686 0.000 -0.000 0.000 3/22638 190.0 5.429 5.429 10.983 0.000 -0.000 0.000 3/22638 200.0 5.101 5.101 10.361 0.000 -0.000 0.000 3/22638 210.0 4.812 4.812 9.809 0.000 -0.000 0.000 3/22638 220.0 4.554 4.554 9.314 0.000 -0.000 0.000 3/22638 230.0 4.324 4.324 8.868 0.000 -0.000 0.000 3/22638 240.0 4.117 4.117 8.464 0.000 -0.000 0.000 3/22638 250.0 3.929 3.929 8.096 0.000 -0.000 0.000 3/22638 260.0 3.759 3.759 7.760 0.000 -0.000 0.000 3/22638 270.0 3.603 3.603 7.452 0.000 -0.000 0.000 3/22638 280.0 3.460 3.460 7.167 0.000 -0.000 0.000 3/22638 290.0 3.328 3.328 6.905 0.000 -0.000 0.000 3/22638 300.0 3.206 3.206 6.661 0.000 -0.000 0.000 3/22638 310.0 3.093 3.093 6.434 0.000 -0.000 0.000 3/22638 320.0 2.988 2.988 6.223 0.000 -0.000 0.000 3/22638 330.0 2.890 2.890 6.025 0.000 -0.000 0.000 3/22638 340.0 2.799 2.799 5.840 0.000 -0.000 0.000 3/22638 350.0 2.713 2.713 5.666 0.000 -0.000 0.000 3/22638 360.0 2.633 2.633 5.503 0.000 -0.000 0.000 3/22638 370.0 2.557 2.557 5.349 0.000 -0.000 0.000 3/22638 380.0 2.485 2.485 5.203 0.000 -0.000 0.000 3/22638 390.0 2.418 2.418 5.065 0.000 -0.000 0.000 3/22638 400.0 2.354 2.354 4.934 0.000 -0.000 0.000 3/22638 410.0 2.294 2.294 4.811 0.000 -0.000 0.000 3/22638 420.0 2.237 2.237 4.693 0.000 -0.000 0.000 3/22638 430.0 2.182 2.182 4.581 0.000 -0.000 0.000 3/22638 440.0 2.130 2.130 4.474 0.000 -0.000 0.000 3/22638 450.0 2.081 2.081 4.372 0.000 -0.000 0.000 3/22638 460.0 2.034 2.034 4.275 0.000 -0.000 0.000 3/22638 470.0 1.989 1.989 4.182 0.000 -0.000 0.000 3/22638 480.0 1.946 1.946 4.093 0.000 -0.000 0.000 3/22638 490.0 1.905 1.905 4.008 0.000 -0.000 0.000 3/22638 500.0 1.865 1.865 3.926 0.000 -0.000 0.000 3/22638 510.0 1.827 1.827 3.848 0.000 -0.000 0.000 3/22638 520.0 1.791 1.791 3.773 0.000 -0.000 0.000 3/22638 530.0 1.756 1.756 3.700 0.000 -0.000 0.000 3/22638 540.0 1.723 1.723 3.631 0.000 -0.000 0.000 3/22638 550.0 1.691 1.691 3.564 0.000 -0.000 0.000 3/22638 560.0 1.660 1.660 3.499 0.000 -0.000 0.000 3/22638 570.0 1.630 1.630 3.437 0.000 -0.000 0.000 3/22638 580.0 1.601 1.601 3.377 0.000 -0.000 0.000 3/22638 590.0 1.573 1.573 3.319 0.000 -0.000 0.000 3/22638 600.0 1.546 1.546 3.263 0.000 -0.000 0.000 3/22638 610.0 1.520 1.520 3.209 0.000 -0.000 0.000 3/22638 620.0 1.495 1.495 3.156 0.000 -0.000 0.000 3/22638 630.0 1.471 1.471 3.106 0.000 -0.000 0.000 3/22638 640.0 1.448 1.448 3.057 0.000 -0.000 0.000 3/22638 650.0 1.425 1.425 3.009 0.000 -0.000 0.000 3/22638 660.0 1.403 1.403 2.963 0.000 -0.000 0.000 3/22638 670.0 1.382 1.382 2.918 0.000 -0.000 0.000 3/22638 680.0 1.361 1.361 2.875 0.000 -0.000 0.000 3/22638 690.0 1.341 1.341 2.833 0.000 -0.000 0.000 3/22638 700.0 1.321 1.321 2.792 0.000 -0.000 0.000 3/22638 710.0 1.302 1.302 2.753 0.000 -0.000 0.000 3/22638 720.0 1.284 1.284 2.714 0.000 -0.000 0.000 3/22638 730.0 1.266 1.266 2.677 0.000 -0.000 0.000 3/22638 740.0 1.249 1.249 2.640 0.000 -0.000 0.000 3/22638 750.0 1.232 1.232 2.605 0.000 -0.000 0.000 3/22638 760.0 1.215 1.215 2.570 0.000 -0.000 0.000 3/22638 770.0 1.199 1.199 2.537 0.000 -0.000 0.000 3/22638 780.0 1.184 1.184 2.504 0.000 -0.000 0.000 3/22638 790.0 1.169 1.169 2.472 0.000 -0.000 0.000 3/22638 800.0 1.154 1.154 2.441 0.000 -0.000 0.000 3/22638 810.0 1.139 1.139 2.410 0.000 -0.000 0.000 3/22638 820.0 1.125 1.125 2.381 0.000 -0.000 0.000 3/22638 830.0 1.112 1.112 2.352 0.000 -0.000 0.000 3/22638 840.0 1.098 1.098 2.324 0.000 -0.000 0.000 3/22638 850.0 1.085 1.085 2.296 0.000 -0.000 0.000 3/22638 860.0 1.072 1.072 2.270 0.000 -0.000 0.000 3/22638 870.0 1.060 1.060 2.243 0.000 -0.000 0.000 3/22638 880.0 1.048 1.048 2.218 0.000 -0.000 0.000 3/22638 890.0 1.036 1.036 2.193 0.000 -0.000 0.000 3/22638 900.0 1.024 1.024 2.168 0.000 -0.000 0.000 3/22638 910.0 1.013 1.013 2.144 0.000 -0.000 0.000 3/22638 920.0 1.002 1.002 2.121 0.000 -0.000 0.000 3/22638 930.0 0.991 0.991 2.098 0.000 -0.000 0.000 3/22638 940.0 0.980 0.980 2.075 0.000 -0.000 0.000 3/22638 950.0 0.970 0.970 2.054 0.000 -0.000 0.000 3/22638 960.0 0.960 0.960 2.032 0.000 -0.000 0.000 3/22638 970.0 0.950 0.950 2.011 0.000 -0.000 0.000 3/22638 980.0 0.940 0.940 1.990 0.000 -0.000 0.000 3/22638 990.0 0.930 0.930 1.970 0.000 -0.000 0.000 3/22638 1000.0 0.921 0.921 1.950 0.000 -0.000 0.000 3/22638 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:37:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|