----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 22:37:19]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.721402770000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 *2 Ba 0.17868359423095 0.67868359423095 0.50000000000000 137.327 3 Ba 0.32131640576905 0.17868359423095 0.50000000000000 137.327 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 5 Ba 0.67868359423095 0.82131640576905 0.50000000000000 137.327 6 Ba 0.82131640576905 0.32131640576905 0.50000000000000 137.327 *7 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 8 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 9 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 10 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 *11 F 0.00000000000000 0.50000000000000 0.23332065513677 18.998 12 F 0.00000000000000 0.50000000000000 0.76667934486323 18.998 *13 F 0.06030384992107 0.21925954250681 0.26246828457629 18.998 14 F 0.06030384992107 0.21925954250681 0.73753171542371 18.998 *15 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 16 F 0.21925954250681 0.93969615007893 0.26246828457629 18.998 17 F 0.21925954250681 0.93969615007893 0.73753171542371 18.998 18 F 0.28074045749319 0.43969615007893 0.26246828457629 18.998 19 F 0.28074045749319 0.43969615007893 0.73753171542371 18.998 20 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 21 F 0.43969615007893 0.71925954250681 0.26246828457629 18.998 22 F 0.43969615007893 0.71925954250681 0.73753171542371 18.998 23 F 0.50000000000000 0.00000000000000 0.23332065513677 18.998 24 F 0.50000000000000 0.00000000000000 0.76667934486323 18.998 25 F 0.56030384992107 0.28074045749319 0.26246828457629 18.998 26 F 0.56030384992107 0.28074045749319 0.73753171542371 18.998 27 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 28 F 0.71925954250681 0.56030384992107 0.26246828457629 18.998 29 F 0.71925954250681 0.56030384992107 0.73753171542371 18.998 30 F 0.78074045749319 0.06030384992107 0.26246828457629 18.998 31 F 0.78074045749319 0.06030384992107 0.73753171542371 18.998 32 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 33 F 0.93969615007893 0.78074045749319 0.26246828457629 18.998 34 F 0.93969615007893 0.78074045749319 0.73753171542371 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.721402770000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 *2 Ba 0.17868359423095 0.67868359423095 0.50000000000000 137.327 > 2 3 Ba 0.32131640576905 0.17868359423095 0.50000000000000 137.327 > 3 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 4 5 Ba 0.67868359423095 0.82131640576905 0.50000000000000 137.327 > 5 6 Ba 0.82131640576905 0.32131640576905 0.50000000000000 137.327 > 6 *7 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 > 7 8 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 > 8 9 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 > 9 10 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 > 10 *11 F 0.00000000000000 0.50000000000000 0.23332065513677 18.998 > 11 12 F 0.00000000000000 0.50000000000000 0.76667934486323 18.998 > 12 *13 F 0.06030384992107 0.21925954250681 0.26246828457629 18.998 > 13 14 F 0.06030384992107 0.21925954250681 0.73753171542371 18.998 > 14 *15 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 > 15 16 F 0.21925954250681 0.93969615007893 0.26246828457629 18.998 > 16 17 F 0.21925954250681 0.93969615007893 0.73753171542371 18.998 > 17 18 F 0.28074045749319 0.43969615007893 0.26246828457629 18.998 > 18 19 F 0.28074045749319 0.43969615007893 0.73753171542371 18.998 > 19 20 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 > 20 21 F 0.43969615007893 0.71925954250681 0.26246828457629 18.998 > 21 22 F 0.43969615007893 0.71925954250681 0.73753171542371 18.998 > 22 23 F 0.50000000000000 0.00000000000000 0.23332065513677 18.998 > 23 24 F 0.50000000000000 0.00000000000000 0.76667934486323 18.998 > 24 25 F 0.56030384992107 0.28074045749319 0.26246828457629 18.998 > 25 26 F 0.56030384992107 0.28074045749319 0.73753171542371 18.998 > 26 27 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 > 27 28 F 0.71925954250681 0.56030384992107 0.26246828457629 18.998 > 28 29 F 0.71925954250681 0.56030384992107 0.73753171542371 18.998 > 29 30 F 0.78074045749319 0.06030384992107 0.26246828457629 18.998 > 30 31 F 0.78074045749319 0.06030384992107 0.73753171542371 18.998 > 31 32 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 > 32 33 F 0.93969615007893 0.78074045749319 0.26246828457629 18.998 > 33 34 F 0.93969615007893 0.78074045749319 0.73753171542371 18.998 > 34 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.442805540000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 *3 Ba 0.17868359423095 0.67868359423095 0.25000000000000 137.327 > 2 4 Ba 0.17868359423095 0.67868359423095 0.75000000000000 137.327 > 2 5 Ba 0.32131640576905 0.17868359423095 0.25000000000000 137.327 > 3 6 Ba 0.32131640576905 0.17868359423095 0.75000000000000 137.327 > 3 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 4 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 4 9 Ba 0.67868359423095 0.82131640576905 0.25000000000000 137.327 > 5 10 Ba 0.67868359423095 0.82131640576905 0.75000000000000 137.327 > 5 11 Ba 0.82131640576905 0.32131640576905 0.25000000000000 137.327 > 6 12 Ba 0.82131640576905 0.32131640576905 0.75000000000000 137.327 > 6 *13 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 > 7 14 Y 0.13378057275093 0.36621942724907 0.50000000000000 88.906 > 7 15 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 > 8 16 Y 0.36621942724907 0.86621942724907 0.50000000000000 88.906 > 8 17 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 > 9 18 Y 0.63378057275093 0.13378057275093 0.50000000000000 88.906 > 9 19 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 > 10 20 Y 0.86621942724907 0.63378057275093 0.50000000000000 88.906 > 10 *21 F 0.00000000000000 0.50000000000000 0.11666032756838 18.998 > 11 22 F 0.00000000000000 0.50000000000000 0.61666032756838 18.998 > 11 23 F 0.00000000000000 0.50000000000000 0.38333967243161 18.998 > 12 24 F 0.00000000000000 0.50000000000000 0.88333967243161 18.998 > 12 *25 F 0.06030384992107 0.21925954250681 0.13123414228815 18.998 > 13 26 F 0.06030384992107 0.21925954250681 0.63123414228815 18.998 > 13 27 F 0.06030384992107 0.21925954250681 0.36876585771185 18.998 > 14 28 F 0.06030384992107 0.21925954250681 0.86876585771185 18.998 > 14 *29 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 > 15 30 F 0.19913225696449 0.69913225696449 0.50000000000000 18.998 > 15 31 F 0.21925954250681 0.93969615007893 0.13123414228815 18.998 > 16 32 F 0.21925954250681 0.93969615007893 0.63123414228815 18.998 > 16 33 F 0.21925954250681 0.93969615007893 0.36876585771185 18.998 > 17 34 F 0.21925954250681 0.93969615007893 0.86876585771185 18.998 > 17 35 F 0.28074045749319 0.43969615007893 0.13123414228815 18.998 > 18 36 F 0.28074045749319 0.43969615007893 0.63123414228815 18.998 > 18 37 F 0.28074045749319 0.43969615007893 0.36876585771185 18.998 > 19 38 F 0.28074045749319 0.43969615007893 0.86876585771185 18.998 > 19 39 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 > 20 40 F 0.30086774303551 0.19913225696449 0.50000000000000 18.998 > 20 41 F 0.43969615007893 0.71925954250681 0.13123414228815 18.998 > 21 42 F 0.43969615007893 0.71925954250681 0.63123414228815 18.998 > 21 43 F 0.43969615007893 0.71925954250681 0.36876585771185 18.998 > 22 44 F 0.43969615007893 0.71925954250681 0.86876585771185 18.998 > 22 45 F 0.50000000000000 0.00000000000000 0.11666032756838 18.998 > 23 46 F 0.50000000000000 0.00000000000000 0.61666032756838 18.998 > 23 47 F 0.50000000000000 0.00000000000000 0.38333967243161 18.998 > 24 48 F 0.50000000000000 0.00000000000000 0.88333967243161 18.998 > 24 49 F 0.56030384992107 0.28074045749319 0.13123414228815 18.998 > 25 50 F 0.56030384992107 0.28074045749319 0.63123414228815 18.998 > 25 51 F 0.56030384992107 0.28074045749319 0.36876585771185 18.998 > 26 52 F 0.56030384992107 0.28074045749319 0.86876585771185 18.998 > 26 53 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 > 27 54 F 0.69913225696449 0.80086774303551 0.50000000000000 18.998 > 27 55 F 0.71925954250681 0.56030384992107 0.13123414228815 18.998 > 28 56 F 0.71925954250681 0.56030384992107 0.63123414228815 18.998 > 28 57 F 0.71925954250681 0.56030384992107 0.36876585771185 18.998 > 29 58 F 0.71925954250681 0.56030384992107 0.86876585771185 18.998 > 29 59 F 0.78074045749319 0.06030384992107 0.13123414228815 18.998 > 30 60 F 0.78074045749319 0.06030384992107 0.63123414228815 18.998 > 30 61 F 0.78074045749319 0.06030384992107 0.36876585771185 18.998 > 31 62 F 0.78074045749319 0.06030384992107 0.86876585771185 18.998 > 31 63 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 > 32 64 F 0.80086774303551 0.30086774303551 0.50000000000000 18.998 > 32 65 F 0.93969615007893 0.78074045749319 0.13123414228815 18.998 > 33 66 F 0.93969615007893 0.78074045749319 0.63123414228815 18.998 > 33 67 F 0.93969615007893 0.78074045749319 0.36876585771185 18.998 > 34 68 F 0.93969615007893 0.78074045749319 0.86876585771185 18.998 > 34 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5403057 0.0000000 0.0000000 0.0000000 2.5403057 0.0000000 0.0000000 0.0000000 2.5449976 -------------------------- Born effective charges -------------------------- 1 Ba 2.8569093 0.0255049 0.0000000 -0.0255049 2.8569093 0.0000000 0.0000000 0.0000000 2.2087868 2 Ba 2.5480912 0.0446847 0.0000000 0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 3 Ba 2.5480912 -0.0446847 0.0000000 -0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 4 Ba 2.8569093 -0.0255049 0.0000000 0.0255049 2.8569093 0.0000000 0.0000000 0.0000000 2.2087868 5 Ba 2.5480912 -0.0446847 0.0000000 -0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 6 Ba 2.5480912 0.0446847 0.0000000 0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 7 Y 3.5697887 -0.0528458 0.0000000 -0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 8 Y 3.5697887 0.0528458 0.0000000 0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 9 Y 3.5697887 0.0528458 0.0000000 0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 10 Y 3.5697887 -0.0528458 0.0000000 -0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 11 F -1.2852584 0.2356890 0.0000000 0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 12 F -1.2852584 0.2356890 0.0000000 0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 13 F -1.2071761 -0.1241577 0.1090870 -0.1121652 -1.2877121 0.0787698 0.1068667 0.1073908 -1.2783685 14 F -1.2071761 -0.1241577 -0.1090870 -0.1121652 -1.2877121 -0.0787698 -0.1068667 -0.1073908 -1.2783685 15 F -1.2712997 -0.3124860 0.0000000 -0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 16 F -1.2877121 0.1121652 0.0787698 0.1241577 -1.2071761 -0.1090870 0.1073908 -0.1068667 -1.2783685 17 F -1.2877121 0.1121652 -0.0787698 0.1241577 -1.2071761 0.1090870 -0.1073908 0.1068667 -1.2783685 18 F -1.2877121 -0.1121652 -0.0787698 -0.1241577 -1.2071761 -0.1090870 -0.1073908 -0.1068667 -1.2783685 19 F -1.2877121 -0.1121652 0.0787698 -0.1241577 -1.2071761 0.1090870 0.1073908 0.1068667 -1.2783685 20 F -1.2712997 0.3124860 0.0000000 0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 21 F -1.2071761 0.1241577 -0.1090870 0.1121652 -1.2877121 0.0787698 -0.1068667 0.1073908 -1.2783685 22 F -1.2071761 0.1241577 0.1090870 0.1121652 -1.2877121 -0.0787698 0.1068667 -0.1073908 -1.2783685 23 F -1.2852584 -0.2356890 0.0000000 -0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 24 F -1.2852584 -0.2356890 0.0000000 -0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 25 F -1.2071761 0.1241577 0.1090870 0.1121652 -1.2877121 -0.0787698 0.1068667 -0.1073908 -1.2783685 26 F -1.2071761 0.1241577 -0.1090870 0.1121652 -1.2877121 0.0787698 -0.1068667 0.1073908 -1.2783685 27 F -1.2712997 0.3124860 0.0000000 0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 28 F -1.2877121 -0.1121652 0.0787698 -0.1241577 -1.2071761 0.1090870 0.1073908 0.1068667 -1.2783685 29 F -1.2877121 -0.1121652 -0.0787698 -0.1241577 -1.2071761 -0.1090870 -0.1073908 -0.1068667 -1.2783685 30 F -1.2877121 0.1121652 -0.0787698 0.1241577 -1.2071761 0.1090870 -0.1073908 0.1068667 -1.2783685 31 F -1.2877121 0.1121652 0.0787698 0.1241577 -1.2071761 -0.1090870 0.1073908 -0.1068667 -1.2783685 32 F -1.2712997 -0.3124860 0.0000000 -0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 33 F -1.2071761 -0.1241577 -0.1090870 -0.1121652 -1.2877121 -0.0787698 -0.1068667 -0.1073908 -1.2783685 34 F -1.2071761 -0.1241577 0.1090870 -0.1121652 -1.2877121 0.0787698 0.1068667 0.1073908 -1.2783685 ---------------------------------------------------------------------------- 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: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 753 Number of blocks in projector: 753 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 125 Use standard eigh solver. Tree of FC basis block matrices: - (753, 729), data: False |-- (125, 119), data: True |-- (178, 171), data: True |-- (198, 191), data: True |-- (252, 248), data: True ----- Solver_atoms: 1 -- 68 / 68 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 320 - Time: 0.428 Solver_block: 200 / 320 - Time: 0.429 Solver_block: 300 / 320 - Time: 0.430 Solver_block: 320 / 320 - Time: 0.111 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.411 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 204/204 Permutation basis: 10506/10506 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 753 Number of blocks in projector: 753 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 198 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 178 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 125 Use standard eigh solver. Tree of FC basis block matrices: - (753, 729), data: False |-- (125, 119), data: True |-- (178, 171), data: True |-- (198, 191), data: True |-- (252, 248), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 22:37:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:37:29]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.721402770000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.17868359423095 0.67868359423095 0.50000000000000 137.327 3 Ba 0.32131640576905 0.17868359423095 0.50000000000000 137.327 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 5 Ba 0.67868359423095 0.82131640576905 0.50000000000000 137.327 6 Ba 0.82131640576905 0.32131640576905 0.50000000000000 137.327 7 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 8 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 9 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 10 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 11 F 0.00000000000000 0.50000000000000 0.23332065513677 18.998 12 F 0.00000000000000 0.50000000000000 0.76667934486323 18.998 13 F 0.06030384992107 0.21925954250681 0.26246828457629 18.998 14 F 0.06030384992107 0.21925954250681 0.73753171542371 18.998 15 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 16 F 0.21925954250681 0.93969615007893 0.26246828457629 18.998 17 F 0.21925954250681 0.93969615007893 0.73753171542371 18.998 18 F 0.28074045749319 0.43969615007893 0.26246828457629 18.998 19 F 0.28074045749319 0.43969615007893 0.73753171542371 18.998 20 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 21 F 0.43969615007893 0.71925954250681 0.26246828457629 18.998 22 F 0.43969615007893 0.71925954250681 0.73753171542371 18.998 23 F 0.50000000000000 0.00000000000000 0.23332065513677 18.998 24 F 0.50000000000000 0.00000000000000 0.76667934486323 18.998 25 F 0.56030384992107 0.28074045749319 0.26246828457629 18.998 26 F 0.56030384992107 0.28074045749319 0.73753171542371 18.998 27 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 28 F 0.71925954250681 0.56030384992107 0.26246828457629 18.998 29 F 0.71925954250681 0.56030384992107 0.73753171542371 18.998 30 F 0.78074045749319 0.06030384992107 0.26246828457629 18.998 31 F 0.78074045749319 0.06030384992107 0.73753171542371 18.998 32 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 33 F 0.93969615007893 0.78074045749319 0.26246828457629 18.998 34 F 0.93969615007893 0.78074045749319 0.73753171542371 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.442805540000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 3 Ba 0.17868359423095 0.67868359423095 0.25000000000000 137.327 > 3 4 Ba 0.17868359423095 0.67868359423095 0.75000000000000 137.327 > 3 5 Ba 0.32131640576905 0.17868359423095 0.25000000000000 137.327 > 5 6 Ba 0.32131640576905 0.17868359423095 0.75000000000000 137.327 > 5 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 7 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 7 9 Ba 0.67868359423095 0.82131640576905 0.25000000000000 137.327 > 9 10 Ba 0.67868359423095 0.82131640576905 0.75000000000000 137.327 > 9 11 Ba 0.82131640576905 0.32131640576905 0.25000000000000 137.327 > 11 12 Ba 0.82131640576905 0.32131640576905 0.75000000000000 137.327 > 11 13 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 > 13 14 Y 0.13378057275093 0.36621942724907 0.50000000000000 88.906 > 13 15 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 > 15 16 Y 0.36621942724907 0.86621942724907 0.50000000000000 88.906 > 15 17 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 > 17 18 Y 0.63378057275093 0.13378057275093 0.50000000000000 88.906 > 17 19 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 > 19 20 Y 0.86621942724907 0.63378057275093 0.50000000000000 88.906 > 19 21 F 0.00000000000000 0.50000000000000 0.11666032756838 18.998 > 21 22 F 0.00000000000000 0.50000000000000 0.61666032756838 18.998 > 21 23 F 0.00000000000000 0.50000000000000 0.38333967243161 18.998 > 23 24 F 0.00000000000000 0.50000000000000 0.88333967243161 18.998 > 23 25 F 0.06030384992107 0.21925954250681 0.13123414228815 18.998 > 25 26 F 0.06030384992107 0.21925954250681 0.63123414228815 18.998 > 25 27 F 0.06030384992107 0.21925954250681 0.36876585771185 18.998 > 27 28 F 0.06030384992107 0.21925954250681 0.86876585771185 18.998 > 27 29 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 > 29 30 F 0.19913225696449 0.69913225696449 0.50000000000000 18.998 > 29 31 F 0.21925954250681 0.93969615007893 0.13123414228815 18.998 > 31 32 F 0.21925954250681 0.93969615007893 0.63123414228815 18.998 > 31 33 F 0.21925954250681 0.93969615007893 0.36876585771185 18.998 > 33 34 F 0.21925954250681 0.93969615007893 0.86876585771185 18.998 > 33 35 F 0.28074045749319 0.43969615007893 0.13123414228815 18.998 > 35 36 F 0.28074045749319 0.43969615007893 0.63123414228815 18.998 > 35 37 F 0.28074045749319 0.43969615007893 0.36876585771185 18.998 > 37 38 F 0.28074045749319 0.43969615007893 0.86876585771185 18.998 > 37 39 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 > 39 40 F 0.30086774303551 0.19913225696449 0.50000000000000 18.998 > 39 41 F 0.43969615007893 0.71925954250681 0.13123414228815 18.998 > 41 42 F 0.43969615007893 0.71925954250681 0.63123414228815 18.998 > 41 43 F 0.43969615007893 0.71925954250681 0.36876585771185 18.998 > 43 44 F 0.43969615007893 0.71925954250681 0.86876585771185 18.998 > 43 45 F 0.50000000000000 0.00000000000000 0.11666032756838 18.998 > 45 46 F 0.50000000000000 0.00000000000000 0.61666032756838 18.998 > 45 47 F 0.50000000000000 0.00000000000000 0.38333967243161 18.998 > 47 48 F 0.50000000000000 0.00000000000000 0.88333967243161 18.998 > 47 49 F 0.56030384992107 0.28074045749319 0.13123414228815 18.998 > 49 50 F 0.56030384992107 0.28074045749319 0.63123414228815 18.998 > 49 51 F 0.56030384992107 0.28074045749319 0.36876585771185 18.998 > 51 52 F 0.56030384992107 0.28074045749319 0.86876585771185 18.998 > 51 53 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 > 53 54 F 0.69913225696449 0.80086774303551 0.50000000000000 18.998 > 53 55 F 0.71925954250681 0.56030384992107 0.13123414228815 18.998 > 55 56 F 0.71925954250681 0.56030384992107 0.63123414228815 18.998 > 55 57 F 0.71925954250681 0.56030384992107 0.36876585771185 18.998 > 57 58 F 0.71925954250681 0.56030384992107 0.86876585771185 18.998 > 57 59 F 0.78074045749319 0.06030384992107 0.13123414228815 18.998 > 59 60 F 0.78074045749319 0.06030384992107 0.63123414228815 18.998 > 59 61 F 0.78074045749319 0.06030384992107 0.36876585771185 18.998 > 61 62 F 0.78074045749319 0.06030384992107 0.86876585771185 18.998 > 61 63 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 > 63 64 F 0.80086774303551 0.30086774303551 0.50000000000000 18.998 > 63 65 F 0.93969615007893 0.78074045749319 0.13123414228815 18.998 > 65 66 F 0.93969615007893 0.78074045749319 0.63123414228815 18.998 > 65 67 F 0.93969615007893 0.78074045749319 0.36876585771185 18.998 > 67 68 F 0.93969615007893 0.78074045749319 0.86876585771185 18.998 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5403057 0.0000000 0.0000000 0.0000000 2.5403057 0.0000000 0.0000000 0.0000000 2.5449976 -------------------------- Born effective charges -------------------------- 1 Ba 2.8569093 0.0255049 0.0000000 -0.0255049 2.8569093 0.0000000 0.0000000 0.0000000 2.2087868 2 Ba 2.5480912 0.0446847 0.0000000 0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 3 Ba 2.5480912 -0.0446847 0.0000000 -0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 4 Ba 2.8569093 -0.0255049 0.0000000 0.0255049 2.8569093 0.0000000 0.0000000 0.0000000 2.2087868 5 Ba 2.5480912 -0.0446847 0.0000000 -0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 6 Ba 2.5480912 0.0446847 0.0000000 0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 7 Y 3.5697887 -0.0528458 0.0000000 -0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 8 Y 3.5697887 0.0528458 0.0000000 0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 9 Y 3.5697887 0.0528458 0.0000000 0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 10 Y 3.5697887 -0.0528458 0.0000000 -0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 11 F -1.2852584 0.2356890 0.0000000 0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 12 F -1.2852584 0.2356890 0.0000000 0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 13 F -1.2071761 -0.1241577 0.1090870 -0.1121652 -1.2877121 0.0787698 0.1068667 0.1073908 -1.2783685 14 F -1.2071761 -0.1241577 -0.1090870 -0.1121652 -1.2877121 -0.0787698 -0.1068667 -0.1073908 -1.2783685 15 F -1.2712997 -0.3124860 0.0000000 -0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 16 F -1.2877121 0.1121652 0.0787698 0.1241577 -1.2071761 -0.1090870 0.1073908 -0.1068667 -1.2783685 17 F -1.2877121 0.1121652 -0.0787698 0.1241577 -1.2071761 0.1090870 -0.1073908 0.1068667 -1.2783685 18 F -1.2877121 -0.1121652 -0.0787698 -0.1241577 -1.2071761 -0.1090870 -0.1073908 -0.1068667 -1.2783685 19 F -1.2877121 -0.1121652 0.0787698 -0.1241577 -1.2071761 0.1090870 0.1073908 0.1068667 -1.2783685 20 F -1.2712997 0.3124860 0.0000000 0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 21 F -1.2071761 0.1241577 -0.1090870 0.1121652 -1.2877121 0.0787698 -0.1068667 0.1073908 -1.2783685 22 F -1.2071761 0.1241577 0.1090870 0.1121652 -1.2877121 -0.0787698 0.1068667 -0.1073908 -1.2783685 23 F -1.2852584 -0.2356890 0.0000000 -0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 24 F -1.2852584 -0.2356890 0.0000000 -0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 25 F -1.2071761 0.1241577 0.1090870 0.1121652 -1.2877121 -0.0787698 0.1068667 -0.1073908 -1.2783685 26 F -1.2071761 0.1241577 -0.1090870 0.1121652 -1.2877121 0.0787698 -0.1068667 0.1073908 -1.2783685 27 F -1.2712997 0.3124860 0.0000000 0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 28 F -1.2877121 -0.1121652 0.0787698 -0.1241577 -1.2071761 0.1090870 0.1073908 0.1068667 -1.2783685 29 F -1.2877121 -0.1121652 -0.0787698 -0.1241577 -1.2071761 -0.1090870 -0.1073908 -0.1068667 -1.2783685 30 F -1.2877121 0.1121652 -0.0787698 0.1241577 -1.2071761 0.1090870 -0.1073908 0.1068667 -1.2783685 31 F -1.2877121 0.1121652 0.0787698 0.1241577 -1.2071761 -0.1090870 0.1073908 -0.1068667 -1.2783685 32 F -1.2712997 -0.3124860 0.0000000 -0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 33 F -1.2071761 -0.1241577 -0.1090870 -0.1121652 -1.2877121 -0.0787698 -0.1068667 -0.1073908 -1.2783685 34 F -1.2071761 -0.1241577 0.1090870 -0.1121652 -1.2877121 0.0787698 0.1068667 0.1073908 -1.2783685 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, 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[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:37:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 22:37:38]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mbm (127) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 5.721402770000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 2 Ba 0.17868359423095 0.67868359423095 0.50000000000000 137.327 3 Ba 0.32131640576905 0.17868359423095 0.50000000000000 137.327 4 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 5 Ba 0.67868359423095 0.82131640576905 0.50000000000000 137.327 6 Ba 0.82131640576905 0.32131640576905 0.50000000000000 137.327 7 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 8 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 9 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 10 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 11 F 0.00000000000000 0.50000000000000 0.23332065513677 18.998 12 F 0.00000000000000 0.50000000000000 0.76667934486323 18.998 13 F 0.06030384992107 0.21925954250681 0.26246828457629 18.998 14 F 0.06030384992107 0.21925954250681 0.73753171542371 18.998 15 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 16 F 0.21925954250681 0.93969615007893 0.26246828457629 18.998 17 F 0.21925954250681 0.93969615007893 0.73753171542371 18.998 18 F 0.28074045749319 0.43969615007893 0.26246828457629 18.998 19 F 0.28074045749319 0.43969615007893 0.73753171542371 18.998 20 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 21 F 0.43969615007893 0.71925954250681 0.26246828457629 18.998 22 F 0.43969615007893 0.71925954250681 0.73753171542371 18.998 23 F 0.50000000000000 0.00000000000000 0.23332065513677 18.998 24 F 0.50000000000000 0.00000000000000 0.76667934486323 18.998 25 F 0.56030384992107 0.28074045749319 0.26246828457629 18.998 26 F 0.56030384992107 0.28074045749319 0.73753171542371 18.998 27 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 28 F 0.71925954250681 0.56030384992107 0.26246828457629 18.998 29 F 0.71925954250681 0.56030384992107 0.73753171542371 18.998 30 F 0.78074045749319 0.06030384992107 0.26246828457629 18.998 31 F 0.78074045749319 0.06030384992107 0.73753171542371 18.998 32 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 33 F 0.93969615007893 0.78074045749319 0.26246828457629 18.998 34 F 0.93969615007893 0.78074045749319 0.73753171542371 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.600359660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.600359660000001 0.000000000000000 c 0.000000000000000 0.000000000000000 11.442805540000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 1 2 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 3 Ba 0.17868359423095 0.67868359423095 0.25000000000000 137.327 > 3 4 Ba 0.17868359423095 0.67868359423095 0.75000000000000 137.327 > 3 5 Ba 0.32131640576905 0.17868359423095 0.25000000000000 137.327 > 5 6 Ba 0.32131640576905 0.17868359423095 0.75000000000000 137.327 > 5 7 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 7 8 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 7 9 Ba 0.67868359423095 0.82131640576905 0.25000000000000 137.327 > 9 10 Ba 0.67868359423095 0.82131640576905 0.75000000000000 137.327 > 9 11 Ba 0.82131640576905 0.32131640576905 0.25000000000000 137.327 > 11 12 Ba 0.82131640576905 0.32131640576905 0.75000000000000 137.327 > 11 13 Y 0.13378057275093 0.36621942724907 0.00000000000000 88.906 > 13 14 Y 0.13378057275093 0.36621942724907 0.50000000000000 88.906 > 13 15 Y 0.36621942724907 0.86621942724907 0.00000000000000 88.906 > 15 16 Y 0.36621942724907 0.86621942724907 0.50000000000000 88.906 > 15 17 Y 0.63378057275093 0.13378057275093 0.00000000000000 88.906 > 17 18 Y 0.63378057275093 0.13378057275093 0.50000000000000 88.906 > 17 19 Y 0.86621942724907 0.63378057275093 0.00000000000000 88.906 > 19 20 Y 0.86621942724907 0.63378057275093 0.50000000000000 88.906 > 19 21 F 0.00000000000000 0.50000000000000 0.11666032756838 18.998 > 21 22 F 0.00000000000000 0.50000000000000 0.61666032756838 18.998 > 21 23 F 0.00000000000000 0.50000000000000 0.38333967243161 18.998 > 23 24 F 0.00000000000000 0.50000000000000 0.88333967243161 18.998 > 23 25 F 0.06030384992107 0.21925954250681 0.13123414228815 18.998 > 25 26 F 0.06030384992107 0.21925954250681 0.63123414228815 18.998 > 25 27 F 0.06030384992107 0.21925954250681 0.36876585771185 18.998 > 27 28 F 0.06030384992107 0.21925954250681 0.86876585771185 18.998 > 27 29 F 0.19913225696449 0.69913225696449 0.00000000000000 18.998 > 29 30 F 0.19913225696449 0.69913225696449 0.50000000000000 18.998 > 29 31 F 0.21925954250681 0.93969615007893 0.13123414228815 18.998 > 31 32 F 0.21925954250681 0.93969615007893 0.63123414228815 18.998 > 31 33 F 0.21925954250681 0.93969615007893 0.36876585771185 18.998 > 33 34 F 0.21925954250681 0.93969615007893 0.86876585771185 18.998 > 33 35 F 0.28074045749319 0.43969615007893 0.13123414228815 18.998 > 35 36 F 0.28074045749319 0.43969615007893 0.63123414228815 18.998 > 35 37 F 0.28074045749319 0.43969615007893 0.36876585771185 18.998 > 37 38 F 0.28074045749319 0.43969615007893 0.86876585771185 18.998 > 37 39 F 0.30086774303551 0.19913225696449 0.00000000000000 18.998 > 39 40 F 0.30086774303551 0.19913225696449 0.50000000000000 18.998 > 39 41 F 0.43969615007893 0.71925954250681 0.13123414228815 18.998 > 41 42 F 0.43969615007893 0.71925954250681 0.63123414228815 18.998 > 41 43 F 0.43969615007893 0.71925954250681 0.36876585771185 18.998 > 43 44 F 0.43969615007893 0.71925954250681 0.86876585771185 18.998 > 43 45 F 0.50000000000000 0.00000000000000 0.11666032756838 18.998 > 45 46 F 0.50000000000000 0.00000000000000 0.61666032756838 18.998 > 45 47 F 0.50000000000000 0.00000000000000 0.38333967243161 18.998 > 47 48 F 0.50000000000000 0.00000000000000 0.88333967243161 18.998 > 47 49 F 0.56030384992107 0.28074045749319 0.13123414228815 18.998 > 49 50 F 0.56030384992107 0.28074045749319 0.63123414228815 18.998 > 49 51 F 0.56030384992107 0.28074045749319 0.36876585771185 18.998 > 51 52 F 0.56030384992107 0.28074045749319 0.86876585771185 18.998 > 51 53 F 0.69913225696449 0.80086774303551 0.00000000000000 18.998 > 53 54 F 0.69913225696449 0.80086774303551 0.50000000000000 18.998 > 53 55 F 0.71925954250681 0.56030384992107 0.13123414228815 18.998 > 55 56 F 0.71925954250681 0.56030384992107 0.63123414228815 18.998 > 55 57 F 0.71925954250681 0.56030384992107 0.36876585771185 18.998 > 57 58 F 0.71925954250681 0.56030384992107 0.86876585771185 18.998 > 57 59 F 0.78074045749319 0.06030384992107 0.13123414228815 18.998 > 59 60 F 0.78074045749319 0.06030384992107 0.63123414228815 18.998 > 59 61 F 0.78074045749319 0.06030384992107 0.36876585771185 18.998 > 61 62 F 0.78074045749319 0.06030384992107 0.86876585771185 18.998 > 61 63 F 0.80086774303551 0.30086774303551 0.00000000000000 18.998 > 63 64 F 0.80086774303551 0.30086774303551 0.50000000000000 18.998 > 63 65 F 0.93969615007893 0.78074045749319 0.13123414228815 18.998 > 65 66 F 0.93969615007893 0.78074045749319 0.63123414228815 18.998 > 65 67 F 0.93969615007893 0.78074045749319 0.36876585771185 18.998 > 67 68 F 0.93969615007893 0.78074045749319 0.86876585771185 18.998 > 67 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5403057 0.0000000 0.0000000 0.0000000 2.5403057 0.0000000 0.0000000 0.0000000 2.5449976 -------------------------- Born effective charges -------------------------- 1 Ba 2.8569093 0.0255049 0.0000000 -0.0255049 2.8569093 0.0000000 0.0000000 0.0000000 2.2087868 2 Ba 2.5480912 0.0446847 0.0000000 0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 3 Ba 2.5480912 -0.0446847 0.0000000 -0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 4 Ba 2.8569093 -0.0255049 0.0000000 0.0255049 2.8569093 0.0000000 0.0000000 0.0000000 2.2087868 5 Ba 2.5480912 -0.0446847 0.0000000 -0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 6 Ba 2.5480912 0.0446847 0.0000000 0.0446847 2.5480912 0.0000000 0.0000000 0.0000000 2.9908350 7 Y 3.5697887 -0.0528458 0.0000000 -0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 8 Y 3.5697887 0.0528458 0.0000000 0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 9 Y 3.5697887 0.0528458 0.0000000 0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 10 Y 3.5697887 -0.0528458 0.0000000 -0.0528458 3.5697887 0.0000000 0.0000000 0.0000000 3.4265225 11 F -1.2852584 0.2356890 0.0000000 0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 12 F -1.2852584 0.2356890 0.0000000 0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 13 F -1.2071761 -0.1241577 0.1090870 -0.1121652 -1.2877121 0.0787698 0.1068667 0.1073908 -1.2783685 14 F -1.2071761 -0.1241577 -0.1090870 -0.1121652 -1.2877121 -0.0787698 -0.1068667 -0.1073908 -1.2783685 15 F -1.2712997 -0.3124860 0.0000000 -0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 16 F -1.2877121 0.1121652 0.0787698 0.1241577 -1.2071761 -0.1090870 0.1073908 -0.1068667 -1.2783685 17 F -1.2877121 0.1121652 -0.0787698 0.1241577 -1.2071761 0.1090870 -0.1073908 0.1068667 -1.2783685 18 F -1.2877121 -0.1121652 -0.0787698 -0.1241577 -1.2071761 -0.1090870 -0.1073908 -0.1068667 -1.2783685 19 F -1.2877121 -0.1121652 0.0787698 -0.1241577 -1.2071761 0.1090870 0.1073908 0.1068667 -1.2783685 20 F -1.2712997 0.3124860 0.0000000 0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 21 F -1.2071761 0.1241577 -0.1090870 0.1121652 -1.2877121 0.0787698 -0.1068667 0.1073908 -1.2783685 22 F -1.2071761 0.1241577 0.1090870 0.1121652 -1.2877121 -0.0787698 0.1068667 -0.1073908 -1.2783685 23 F -1.2852584 -0.2356890 0.0000000 -0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 24 F -1.2852584 -0.2356890 0.0000000 -0.2356890 -1.2852584 0.0000000 0.0000000 0.0000000 -1.1676125 25 F -1.2071761 0.1241577 0.1090870 0.1121652 -1.2877121 -0.0787698 0.1068667 -0.1073908 -1.2783685 26 F -1.2071761 0.1241577 -0.1090870 0.1121652 -1.2877121 0.0787698 -0.1068667 0.1073908 -1.2783685 27 F -1.2712997 0.3124860 0.0000000 0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 28 F -1.2877121 -0.1121652 0.0787698 -0.1241577 -1.2071761 0.1090870 0.1073908 0.1068667 -1.2783685 29 F -1.2877121 -0.1121652 -0.0787698 -0.1241577 -1.2071761 -0.1090870 -0.1073908 -0.1068667 -1.2783685 30 F -1.2877121 0.1121652 -0.0787698 0.1241577 -1.2071761 0.1090870 -0.1073908 0.1068667 -1.2783685 31 F -1.2877121 0.1121652 0.0787698 0.1241577 -1.2071761 -0.1090870 0.1073908 -0.1068667 -1.2783685 32 F -1.2712997 -0.3124860 0.0000000 -0.3124860 -1.2712997 0.0000000 0.0000000 0.0000000 -1.2406644 33 F -1.2071761 -0.1241577 -0.1090870 -0.1121652 -1.2877121 -0.0787698 -0.1068667 -0.1073908 -1.2783685 34 F -1.2071761 -0.1241577 0.1090870 -0.1121652 -1.2877121 0.0787698 0.1068667 0.1073908 -1.2783685 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 9 ] 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: 0.51, Number of G-points: 297, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/30) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 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 1.520 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 1.573 ( 0.000 0.000 0.000) 0.000 2.073 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.312 ( 0.000 0.000 0.000) 0.000 2.342 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.426 ( 0.000 0.000 0.000) 0.000 2.428 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 2.669 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.015 ( 0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.238 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 3.974 ( 0.000 0.000 0.000) 0.000 4.012 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.119 ( 0.000 0.000 0.000) 0.000 4.171 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.427 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.638 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.941 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.151 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.598 ( 0.000 0.000 0.000) 0.000 5.673 ( 0.000 0.000 0.000) 0.000 5.823 ( 0.000 0.000 0.000) 0.000 6.118 ( 0.000 0.000 0.000) 0.000 6.256 ( 0.000 0.000 0.000) 0.000 6.275 ( 0.000 0.000 0.000) 0.000 6.438 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.545 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.889 ( 0.000 0.000 0.000) 0.000 6.942 ( 0.000 0.000 0.000) 0.000 7.253 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 7.355 ( 0.000 0.000 0.000) 0.000 7.553 ( 0.000 0.000 0.000) 0.000 7.781 ( 0.000 0.000 0.000) 0.000 7.797 ( 0.000 0.000 0.000) 0.000 7.797 ( 0.000 0.000 0.000) 0.000 7.861 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.288 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.417 ( 0.000 0.000 0.000) 0.000 8.737 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.291 ( 0.000 0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.505 ( 0.000 0.000 0.000) 0.000 9.539 ( 0.000 0.000 0.000) 0.000 9.821 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 9.991 ( 0.000 0.000 0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.231 ( 0.000 0.000 0.000) 0.000 10.390 ( 0.000 0.000 0.000) 0.000 10.796 ( 0.000 0.000 0.000) 0.000 10.952 ( 0.000 0.000 0.000) 0.000 11.068 ( 0.000 0.000 0.000) 0.000 11.255 ( 0.000 0.000 0.000) 0.000 11.255 ( 0.000 0.000 0.000) 0.000 11.288 ( 0.000 0.000 0.000) 0.000 11.383 ( 0.000 0.000 0.000) 0.000 11.383 ( 0.000 0.000 0.000) 0.000 11.517 ( 0.000 0.000 0.000) 0.000 12.342 ( 0.000 0.000 0.000) 0.000 12.342 ( 0.000 0.000 0.000) 0.000 13.171 ( 0.000 0.000 0.000) 0.000 13.500 ( 0.000 0.000 0.000) 0.000 13.556 ( 0.000 0.000 0.000) 0.000 13.556 ( 0.000 0.000 0.000) 0.000 13.627 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/30) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 20.184 0.000 0.000) 20.184 0.425 ( 20.659 0.000 0.000) 20.659 0.832 ( 37.010 0.000 0.000) 37.010 1.460 ( -5.538 0.000 0.000) 5.538 1.712 ( 7.372 0.000 0.000) 7.372 1.734 ( 13.889 0.000 0.000) 13.889 1.773 ( -20.229 0.000 0.000) 20.229 2.220 ( 1.515 0.000 0.000) 1.515 2.231 ( -3.980 0.000 0.000) 3.980 2.258 ( 1.153 0.000 0.000) 1.153 2.318 ( 0.929 0.000 0.000) 0.929 2.320 ( -2.742 0.000 0.000) 2.742 2.402 ( 1.357 0.000 0.000) 1.357 2.407 ( 1.183 0.000 0.000) 1.183 2.464 ( 3.959 0.000 0.000) 3.959 2.467 ( -4.346 0.000 0.000) 4.346 2.498 ( 3.180 0.000 0.000) 3.180 2.567 ( 0.706 0.000 0.000) 0.706 2.587 ( -2.913 0.000 0.000) 2.913 2.666 ( 1.184 0.000 0.000) 1.184 3.000 ( -1.101 0.000 0.000) 1.101 3.010 ( -0.508 0.000 0.000) 0.508 3.042 ( 2.178 0.000 0.000) 2.178 3.067 ( -0.576 0.000 0.000) 0.576 3.232 ( -1.924 0.000 0.000) 1.924 3.321 ( -11.026 0.000 0.000) 11.026 3.378 ( 12.014 0.000 0.000) 12.014 3.806 ( -13.106 0.000 0.000) 13.106 3.959 ( -1.655 0.000 0.000) 1.655 4.021 ( 4.434 0.000 0.000) 4.434 4.049 ( -9.224 0.000 0.000) 9.224 4.200 ( -4.459 0.000 0.000) 4.459 4.302 ( 11.308 0.000 0.000) 11.308 4.346 ( -6.953 0.000 0.000) 6.953 4.440 ( 13.332 0.000 0.000) 13.332 4.519 ( -4.311 0.000 0.000) 4.311 4.547 ( -7.656 0.000 0.000) 7.656 4.575 ( 9.383 0.000 0.000) 9.383 4.637 ( 4.244 0.000 0.000) 4.244 4.703 ( 1.719 0.000 0.000) 1.719 4.895 ( -3.873 0.000 0.000) 3.873 5.140 ( -0.605 0.000 0.000) 0.605 5.207 ( 3.532 0.000 0.000) 3.532 5.275 ( -1.696 0.000 0.000) 1.696 5.551 ( -4.246 0.000 0.000) 4.246 5.711 ( 3.452 0.000 0.000) 3.452 5.940 ( 10.671 0.000 0.000) 10.671 6.001 ( -13.892 0.000 0.000) 13.892 6.076 ( -4.441 0.000 0.000) 4.441 6.214 ( -4.049 0.000 0.000) 4.049 6.237 ( -1.829 0.000 0.000) 1.829 6.494 ( 0.821 0.000 0.000) 0.821 6.582 ( -0.551 0.000 0.000) 0.551 6.627 ( 2.695 0.000 0.000) 2.695 6.649 ( 8.880 0.000 0.000) 8.880 6.795 ( -5.248 0.000 0.000) 5.248 6.871 ( -1.646 0.000 0.000) 1.646 7.018 ( 4.455 0.000 0.000) 4.455 7.218 ( -3.634 0.000 0.000) 3.634 7.313 ( -3.623 0.000 0.000) 3.623 7.417 ( 4.949 0.000 0.000) 4.949 7.492 ( 1.182 0.000 0.000) 1.182 7.574 ( 1.341 0.000 0.000) 1.341 7.653 ( -5.529 0.000 0.000) 5.529 7.742 ( -4.492 0.000 0.000) 4.492 7.925 ( 4.211 0.000 0.000) 4.211 7.940 ( 2.943 0.000 0.000) 2.943 7.970 ( -4.847 0.000 0.000) 4.847 8.129 ( 2.520 0.000 0.000) 2.520 8.135 ( -0.031 0.000 0.000) 0.031 8.303 ( 1.451 0.000 0.000) 1.451 8.397 ( -0.262 0.000 0.000) 0.262 8.485 ( 5.031 0.000 0.000) 5.031 8.709 ( -2.255 0.000 0.000) 2.255 9.064 ( 3.545 0.000 0.000) 3.545 9.244 ( -3.258 0.000 0.000) 3.258 9.386 ( -1.641 0.000 0.000) 1.641 9.496 ( -1.845 0.000 0.000) 1.845 9.603 ( 5.585 0.000 0.000) 5.585 9.616 ( 5.522 0.000 0.000) 5.522 9.840 ( 1.777 0.000 0.000) 1.777 9.980 ( -1.061 0.000 0.000) 1.061 10.005 ( 1.320 0.000 0.000) 1.320 10.192 ( -3.329 0.000 0.000) 3.329 10.246 ( 1.376 0.000 0.000) 1.376 10.376 ( -1.378 0.000 0.000) 1.378 10.843 ( 4.250 0.000 0.000) 4.250 10.934 ( -1.609 0.000 0.000) 1.609 10.993 ( -4.936 0.000 0.000) 4.936 11.222 ( -5.193 0.000 0.000) 5.193 11.351 ( 7.081 0.000 0.000) 7.081 11.391 ( 0.706 0.000 0.000) 0.706 11.407 ( 1.222 0.000 0.000) 1.222 11.553 ( 3.320 0.000 0.000) 3.320 11.886 ( -4.048 0.000 0.000) 4.048 12.223 ( -10.085 0.000 0.000) 10.085 13.239 ( 5.574 0.000 0.000) 5.574 13.480 ( -1.107 0.000 0.000) 1.107 13.551 ( -0.509 0.000 0.000) 0.509 13.580 ( 2.019 0.000 0.000) 2.019 13.601 ( -2.253 0.000 0.000) 2.253 13.629 ( 0.164 0.000 0.000) 0.164 ======================= Grid point 2 (3/30) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 18.791 0.000 0.000) 18.791 0.865 ( 21.640 0.000 0.000) 21.640 1.170 ( -11.329 0.000 0.000) 11.329 1.324 ( -22.200 0.000 0.000) 22.200 1.610 ( 25.781 0.000 0.000) 25.781 1.910 ( 10.730 0.000 0.000) 10.730 1.999 ( -1.578 0.000 0.000) 1.578 2.098 ( -5.247 0.000 0.000) 5.247 2.221 ( -0.173 0.000 0.000) 0.173 2.251 ( 1.158 0.000 0.000) 1.158 2.265 ( -0.204 0.000 0.000) 0.204 2.357 ( 2.704 0.000 0.000) 2.704 2.408 ( -1.807 0.000 0.000) 1.807 2.410 ( -3.291 0.000 0.000) 3.291 2.450 ( -4.772 0.000 0.000) 4.772 2.450 ( 2.880 0.000 0.000) 2.880 2.485 ( -4.808 0.000 0.000) 4.808 2.507 ( -1.857 0.000 0.000) 1.857 2.628 ( 4.602 0.000 0.000) 4.602 2.684 ( -0.609 0.000 0.000) 0.609 2.986 ( -0.033 0.000 0.000) 0.033 2.996 ( -0.729 0.000 0.000) 0.729 3.104 ( 3.502 0.000 0.000) 3.502 3.109 ( 4.606 0.000 0.000) 4.606 3.177 ( -3.259 0.000 0.000) 3.259 3.183 ( -1.986 0.000 0.000) 1.986 3.588 ( -4.560 0.000 0.000) 4.560 3.661 ( 13.395 0.000 0.000) 13.395 3.741 ( -16.259 0.000 0.000) 16.259 3.880 ( -6.860 0.000 0.000) 6.860 4.133 ( 2.369 0.000 0.000) 2.369 4.171 ( 5.711 0.000 0.000) 5.711 4.196 ( -5.738 0.000 0.000) 5.738 4.359 ( -9.864 0.000 0.000) 9.864 4.467 ( 3.674 0.000 0.000) 3.674 4.493 ( 0.148 0.000 0.000) 0.148 4.651 ( 7.817 0.000 0.000) 7.817 4.728 ( 3.981 0.000 0.000) 3.981 4.743 ( 1.508 0.000 0.000) 1.508 4.794 ( -5.824 0.000 0.000) 5.824 4.858 ( 15.067 0.000 0.000) 15.067 5.149 ( -11.200 0.000 0.000) 11.200 5.160 ( 3.091 0.000 0.000) 3.091 5.231 ( -1.917 0.000 0.000) 1.917 5.532 ( 4.369 0.000 0.000) 4.369 5.716 ( -12.285 0.000 0.000) 12.285 5.807 ( 5.615 0.000 0.000) 5.615 5.942 ( -7.213 0.000 0.000) 7.213 6.166 ( -0.424 0.000 0.000) 0.424 6.189 ( -2.260 0.000 0.000) 2.260 6.196 ( 12.472 0.000 0.000) 12.472 6.417 ( -7.859 0.000 0.000) 7.859 6.587 ( 1.351 0.000 0.000) 1.351 6.636 ( -2.633 0.000 0.000) 2.633 6.757 ( 2.473 0.000 0.000) 2.473 6.823 ( -2.946 0.000 0.000) 2.946 6.867 ( 11.160 0.000 0.000) 11.160 7.085 ( -9.039 0.000 0.000) 9.039 7.115 ( 4.912 0.000 0.000) 4.912 7.220 ( -4.996 0.000 0.000) 4.996 7.520 ( 4.320 0.000 0.000) 4.320 7.523 ( 1.664 0.000 0.000) 1.664 7.566 ( -2.853 0.000 0.000) 2.853 7.580 ( -1.208 0.000 0.000) 1.208 7.715 ( 2.272 0.000 0.000) 2.272 7.818 ( -6.720 0.000 0.000) 6.720 7.989 ( 1.781 0.000 0.000) 1.781 8.003 ( 0.973 0.000 0.000) 0.973 8.153 ( 1.393 0.000 0.000) 1.393 8.166 ( 0.581 0.000 0.000) 0.581 8.343 ( 2.128 0.000 0.000) 2.128 8.381 ( -1.360 0.000 0.000) 1.360 8.585 ( 4.164 0.000 0.000) 4.164 8.656 ( -2.794 0.000 0.000) 2.794 9.135 ( 2.699 0.000 0.000) 2.699 9.183 ( -2.441 0.000 0.000) 2.441 9.382 ( 1.570 0.000 0.000) 1.570 9.439 ( -3.232 0.000 0.000) 3.232 9.708 ( 3.354 0.000 0.000) 3.354 9.714 ( 2.861 0.000 0.000) 2.861 9.890 ( 2.811 0.000 0.000) 2.811 9.946 ( -2.258 0.000 0.000) 2.258 10.046 ( 2.601 0.000 0.000) 2.601 10.113 ( -3.804 0.000 0.000) 3.804 10.285 ( 2.293 0.000 0.000) 2.293 10.335 ( -2.345 0.000 0.000) 2.345 10.899 ( -1.122 0.000 0.000) 1.122 10.910 ( -2.467 0.000 0.000) 2.467 10.958 ( 6.379 0.000 0.000) 6.379 11.096 ( -6.612 0.000 0.000) 6.612 11.409 ( 0.811 0.000 0.000) 0.811 11.419 ( -0.061 0.000 0.000) 0.061 11.509 ( 7.510 0.000 0.000) 7.510 11.615 ( -0.304 0.000 0.000) 0.304 11.824 ( 1.520 0.000 0.000) 1.520 11.985 ( -11.325 0.000 0.000) 11.325 13.363 ( 5.710 0.000 0.000) 5.710 13.452 ( -2.327 0.000 0.000) 2.327 13.537 ( -0.544 0.000 0.000) 0.544 13.547 ( -1.994 0.000 0.000) 1.994 13.616 ( 1.237 0.000 0.000) 1.237 13.630 ( -0.177 0.000 0.000) 0.177 ======================= Grid point 6 (4/30) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 14.736 14.736 0.000) 20.840 0.630 ( 14.381 14.381 0.000) 20.338 1.141 ( 24.717 24.717 0.000) 34.955 1.400 ( -3.223 -3.223 0.000) 4.558 1.751 ( -8.113 -8.113 0.000) 11.473 1.763 ( 6.434 6.434 0.000) 9.099 1.875 ( 8.066 8.066 0.000) 11.407 1.931 ( -8.090 -8.090 0.000) 11.442 2.162 ( -4.456 -4.456 0.000) 6.301 2.284 ( -3.660 -3.660 0.000) 5.176 2.287 ( -6.518 -6.518 0.000) 9.217 2.360 ( 4.345 4.345 0.000) 6.144 2.390 ( -4.334 -4.334 0.000) 6.129 2.452 ( -1.090 -1.090 0.000) 1.541 2.472 ( 3.894 3.894 0.000) 5.507 2.487 ( 6.275 6.275 0.000) 8.874 2.517 ( -4.365 -4.365 0.000) 6.173 2.553 ( 3.140 3.140 0.000) 4.441 2.613 ( 2.423 2.423 0.000) 3.427 2.714 ( 3.406 3.406 0.000) 4.816 2.958 ( -4.326 -4.326 0.000) 6.118 2.998 ( 0.360 0.360 0.000) 0.509 3.026 ( 0.441 0.441 0.000) 0.623 3.066 ( 2.214 2.214 0.000) 3.131 3.217 ( -1.372 -1.372 0.000) 1.940 3.366 ( -5.588 -5.588 0.000) 7.903 3.482 ( 9.535 9.535 0.000) 13.484 3.661 ( -5.556 -5.556 0.000) 7.857 3.966 ( -6.694 -6.694 0.000) 9.467 3.987 ( 0.488 0.488 0.000) 0.689 4.023 ( 1.781 1.781 0.000) 2.519 4.138 ( -2.733 -2.733 0.000) 3.865 4.302 ( -1.716 -1.716 0.000) 2.427 4.351 ( -5.186 -5.186 0.000) 7.334 4.370 ( -3.948 -3.948 0.000) 5.583 4.512 ( -3.667 -3.667 0.000) 5.186 4.569 ( 3.326 3.326 0.000) 4.704 4.645 ( 6.793 6.793 0.000) 9.606 4.695 ( 0.187 0.187 0.000) 0.265 4.703 ( 10.205 10.205 0.000) 14.431 5.112 ( 5.890 5.890 0.000) 8.330 5.150 ( -1.062 -1.062 0.000) 1.502 5.208 ( 1.161 1.161 0.000) 1.642 5.260 ( -2.131 -2.131 0.000) 3.014 5.406 ( -4.611 -4.611 0.000) 6.522 5.758 ( 4.077 4.077 0.000) 5.765 5.947 ( -8.518 -8.518 0.000) 12.046 5.952 ( 5.079 5.079 0.000) 7.183 6.062 ( -2.000 -2.000 0.000) 2.828 6.146 ( -3.118 -3.118 0.000) 4.409 6.262 ( 0.053 0.053 0.000) 0.075 6.548 ( 1.188 1.188 0.000) 1.680 6.586 ( -0.793 -0.793 0.000) 1.121 6.609 ( 0.093 0.093 0.000) 0.132 6.638 ( 2.586 2.586 0.000) 3.657 6.757 ( -3.767 -3.767 0.000) 5.327 6.807 ( -3.992 -3.992 0.000) 5.646 7.072 ( 4.296 4.296 0.000) 6.075 7.177 ( -4.470 -4.470 0.000) 6.321 7.351 ( -0.030 -0.030 0.000) 0.043 7.408 ( 2.138 2.138 0.000) 3.024 7.489 ( 0.592 0.592 0.000) 0.837 7.588 ( 0.646 0.646 0.000) 0.914 7.613 ( -3.350 -3.350 0.000) 4.737 7.703 ( -2.278 -2.278 0.000) 3.222 7.889 ( -4.675 -4.675 0.000) 6.612 7.924 ( 2.908 2.908 0.000) 4.113 8.079 ( 0.351 0.351 0.000) 0.496 8.091 ( 4.148 4.148 0.000) 5.866 8.200 ( 2.349 2.349 0.000) 3.322 8.319 ( 1.480 1.480 0.000) 2.093 8.399 ( 0.032 0.032 0.000) 0.045 8.507 ( 2.221 2.221 0.000) 3.141 8.683 ( -2.137 -2.137 0.000) 3.022 9.081 ( 2.335 2.335 0.000) 3.302 9.258 ( -1.306 -1.306 0.000) 1.847 9.333 ( -0.098 -0.098 0.000) 0.138 9.508 ( 2.121 2.121 0.000) 3.000 9.621 ( 3.582 3.582 0.000) 5.066 9.778 ( 5.248 5.248 0.000) 7.422 9.854 ( 1.340 1.340 0.000) 1.895 9.970 ( -1.056 -1.056 0.000) 1.494 10.019 ( 1.436 1.436 0.000) 2.031 10.208 ( -0.959 -0.959 0.000) 1.356 10.214 ( -0.378 -0.378 0.000) 0.535 10.360 ( -1.505 -1.505 0.000) 2.128 10.883 ( 3.558 3.558 0.000) 5.032 10.917 ( -1.305 -1.305 0.000) 1.845 11.044 ( -0.805 -0.805 0.000) 1.139 11.187 ( -3.312 -3.312 0.000) 4.684 11.239 ( -0.352 -0.352 0.000) 0.497 11.386 ( 0.104 0.104 0.000) 0.147 11.418 ( 0.387 0.387 0.000) 0.547 11.644 ( 5.113 5.113 0.000) 7.232 11.764 ( -7.547 -7.547 0.000) 10.673 12.169 ( -6.615 -6.615 0.000) 9.355 13.282 ( 3.502 3.502 0.000) 4.952 13.446 ( -2.110 -2.110 0.000) 2.984 13.555 ( -0.139 -0.139 0.000) 0.197 13.568 ( 0.849 0.849 0.000) 1.200 13.618 ( 0.740 0.740 0.000) 1.046 13.635 ( -0.712 -0.712 0.000) 1.006 ======================= Grid point 7 (5/30) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 15.351 9.084 0.000) 17.837 0.967 ( 19.353 9.288 0.000) 21.467 1.233 ( -11.036 4.792 0.000) 12.032 1.387 ( -20.541 5.837 0.000) 21.354 1.693 ( 22.553 6.750 0.000) 23.542 1.934 ( 8.831 2.718 0.000) 9.240 1.975 ( 6.373 -16.793 0.000) 17.961 2.014 ( -4.906 -0.951 0.000) 4.997 2.090 ( 6.224 -0.868 0.000) 6.284 2.130 ( -7.946 -12.147 0.000) 14.515 2.143 ( -8.764 -3.770 0.000) 9.541 2.297 ( -7.240 -3.504 0.000) 8.044 2.392 ( -2.155 -2.719 0.000) 3.469 2.412 ( -3.323 -0.167 0.000) 3.327 2.495 ( 6.846 8.303 0.000) 10.761 2.571 ( 2.342 6.144 0.000) 6.576 2.591 ( 1.969 4.015 0.000) 4.472 2.592 ( 0.391 4.381 0.000) 4.398 2.633 ( 1.788 2.780 0.000) 3.306 2.718 ( -2.615 3.830 0.000) 4.638 3.011 ( 0.747 1.957 0.000) 2.094 3.012 ( 8.656 -6.432 0.000) 10.784 3.025 ( -0.444 1.921 0.000) 1.971 3.120 ( 2.800 1.556 0.000) 3.203 3.176 ( -2.465 -0.017 0.000) 2.465 3.199 ( -8.115 -3.220 0.000) 8.730 3.565 ( -1.012 -0.005 0.000) 1.012 3.724 ( 12.016 5.933 0.000) 13.401 3.730 ( -14.276 -1.352 0.000) 14.340 3.922 ( -6.205 3.691 0.000) 7.220 4.088 ( 2.521 -4.012 0.000) 4.738 4.144 ( 0.532 1.154 0.000) 1.271 4.248 ( -1.227 -0.034 0.000) 1.227 4.274 ( 1.781 -11.468 0.000) 11.605 4.315 ( -1.330 -13.014 0.000) 13.081 4.376 ( -8.262 1.383 0.000) 8.378 4.682 ( 4.292 -2.856 0.000) 5.155 4.714 ( 0.734 -2.109 0.000) 2.233 4.831 ( 9.710 12.430 0.000) 15.773 4.930 ( 9.350 6.887 0.000) 11.613 5.037 ( -6.484 14.625 0.000) 15.998 5.139 ( 1.447 -2.402 0.000) 2.804 5.153 ( -8.018 -0.168 0.000) 8.020 5.199 ( -2.694 -2.706 0.000) 3.819 5.481 ( 8.281 -4.846 0.000) 9.594 5.703 ( -12.354 -2.760 0.000) 12.659 5.859 ( 5.295 4.311 0.000) 6.828 5.972 ( -5.481 2.556 0.000) 6.047 6.149 ( 2.765 -0.300 0.000) 2.782 6.168 ( 13.109 -0.047 0.000) 13.109 6.224 ( -3.482 2.405 0.000) 4.232 6.426 ( -10.410 2.076 0.000) 10.615 6.574 ( 0.884 -1.514 0.000) 1.753 6.616 ( -1.661 -1.774 0.000) 2.431 6.690 ( 0.009 -4.976 0.000) 4.976 6.736 ( -3.090 -6.860 0.000) 7.524 6.809 ( 10.606 -5.806 0.000) 12.091 7.027 ( -9.549 -5.913 0.000) 11.231 7.175 ( 5.309 4.881 0.000) 7.212 7.283 ( -4.724 4.765 0.000) 6.709 7.504 ( 4.757 -1.446 0.000) 4.972 7.515 ( 1.607 -0.080 0.000) 1.609 7.554 ( -2.256 -0.797 0.000) 2.393 7.577 ( -2.012 -0.645 0.000) 2.113 7.693 ( 1.986 -1.634 0.000) 2.572 7.776 ( -5.353 -3.286 0.000) 6.281 7.998 ( 3.408 2.056 0.000) 3.980 8.053 ( -1.859 2.354 0.000) 2.999 8.182 ( 3.278 3.057 0.000) 4.482 8.221 ( -0.394 3.504 0.000) 3.526 8.358 ( 1.966 1.316 0.000) 2.365 8.390 ( -0.994 0.722 0.000) 1.228 8.568 ( 3.203 -1.266 0.000) 3.444 8.631 ( -2.779 -2.107 0.000) 3.487 9.141 ( 3.025 1.040 0.000) 3.199 9.203 ( -2.970 1.185 0.000) 3.198 9.397 ( 4.874 2.773 0.000) 5.607 9.496 ( -3.535 4.674 0.000) 5.861 9.732 ( 5.991 2.579 0.000) 6.523 9.816 ( -1.324 5.323 0.000) 5.485 9.893 ( 2.178 0.263 0.000) 2.194 9.938 ( -1.974 -0.707 0.000) 2.097 10.064 ( 2.882 1.767 0.000) 3.380 10.135 ( -3.776 1.928 0.000) 4.240 10.259 ( 2.673 -2.336 0.000) 3.550 10.316 ( -2.618 -1.839 0.000) 3.199 10.900 ( 0.392 0.634 0.000) 0.746 10.952 ( -4.449 3.753 0.000) 5.820 10.979 ( 5.384 1.912 0.000) 5.713 11.094 ( -5.307 -0.356 0.000) 5.319 11.373 ( 9.194 -9.449 0.000) 13.184 11.398 ( 0.920 -0.684 0.000) 1.146 11.416 ( -0.594 -0.462 0.000) 0.753 11.569 ( -9.195 -7.331 0.000) 11.759 11.797 ( 7.839 0.760 0.000) 7.876 11.985 ( -9.748 -1.432 0.000) 9.852 13.357 ( 3.187 -0.276 0.000) 3.199 13.408 ( -1.857 -2.593 0.000) 3.189 13.553 ( 0.840 1.206 0.000) 1.470 13.588 ( -1.669 1.165 0.000) 2.035 13.610 ( 1.006 -0.064 0.000) 1.008 13.629 ( -0.334 0.385 0.000) 0.510 ======================= Grid point 12 (6/30) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 9.093 9.093 0.000) 12.860 1.224 ( 14.651 14.651 0.000) 20.720 1.279 ( -2.244 -2.244 0.000) 3.173 1.497 ( -3.455 -3.455 0.000) 4.886 1.677 ( -3.383 -3.383 0.000) 4.784 1.807 ( 4.333 4.333 0.000) 6.128 1.860 ( -12.818 -12.818 0.000) 18.127 1.924 ( -6.491 -6.491 0.000) 9.180 2.007 ( 3.621 3.621 0.000) 5.121 2.075 ( -2.870 -2.870 0.000) 4.059 2.156 ( 7.208 7.208 0.000) 10.194 2.259 ( -1.656 -1.656 0.000) 2.342 2.367 ( -0.630 -0.630 0.000) 0.891 2.392 ( -2.261 -2.261 0.000) 3.198 2.604 ( 4.561 4.561 0.000) 6.451 2.651 ( 1.755 1.755 0.000) 2.482 2.653 ( 1.451 1.451 0.000) 2.051 2.684 ( 0.288 0.288 0.000) 0.408 2.750 ( 8.005 8.005 0.000) 11.321 2.816 ( 0.671 0.671 0.000) 0.948 2.930 ( 3.529 3.529 0.000) 4.991 3.045 ( 0.970 0.970 0.000) 1.371 3.050 ( 0.443 0.443 0.000) 0.627 3.068 ( -7.286 -7.286 0.000) 10.303 3.156 ( 1.477 1.477 0.000) 2.089 3.174 ( -0.321 -0.321 0.000) 0.454 3.558 ( -0.639 -0.639 0.000) 0.904 3.641 ( -7.315 -7.315 0.000) 10.345 3.883 ( 7.995 7.995 0.000) 11.307 3.996 ( -0.991 -0.991 0.000) 1.402 4.027 ( 2.021 2.021 0.000) 2.858 4.095 ( -4.010 -4.010 0.000) 5.671 4.109 ( -4.831 -4.831 0.000) 6.833 4.142 ( -5.239 -5.239 0.000) 7.409 4.234 ( 3.920 3.920 0.000) 5.543 4.350 ( -4.782 -4.782 0.000) 6.763 4.669 ( 1.478 1.478 0.000) 2.090 4.690 ( -0.331 -0.331 0.000) 0.468 5.049 ( 4.498 4.498 0.000) 6.362 5.088 ( -1.065 -1.065 0.000) 1.506 5.098 ( 12.287 12.287 0.000) 17.377 5.122 ( -2.449 -2.449 0.000) 3.463 5.125 ( -3.868 -3.868 0.000) 5.471 5.324 ( 3.424 3.424 0.000) 4.842 5.332 ( -0.402 -0.402 0.000) 0.568 5.564 ( -9.871 -9.871 0.000) 13.959 5.951 ( 3.824 3.824 0.000) 5.407 6.002 ( -0.696 -0.696 0.000) 0.984 6.194 ( 4.723 4.723 0.000) 6.679 6.265 ( 0.062 0.062 0.000) 0.088 6.280 ( 10.170 10.170 0.000) 14.382 6.473 ( -3.043 -3.043 0.000) 4.304 6.513 ( -2.254 -2.254 0.000) 3.188 6.562 ( -4.868 -4.868 0.000) 6.884 6.613 ( -1.594 -1.594 0.000) 2.254 6.621 ( -1.913 -1.913 0.000) 2.706 6.691 ( 0.274 0.274 0.000) 0.388 6.849 ( -10.187 -10.187 0.000) 14.406 7.286 ( 5.113 5.113 0.000) 7.231 7.353 ( 0.074 0.074 0.000) 0.105 7.486 ( 1.141 1.141 0.000) 1.613 7.527 ( 0.993 0.993 0.000) 1.404 7.541 ( -2.744 -2.744 0.000) 3.881 7.543 ( -0.436 -0.436 0.000) 0.617 7.672 ( 0.134 0.134 0.000) 0.190 7.707 ( -2.930 -2.930 0.000) 4.144 8.050 ( 2.248 2.248 0.000) 3.179 8.077 ( -0.144 -0.144 0.000) 0.204 8.249 ( 2.594 2.594 0.000) 3.668 8.271 ( 0.744 0.744 0.000) 1.052 8.388 ( 1.247 1.247 0.000) 1.763 8.401 ( 0.038 0.038 0.000) 0.054 8.554 ( 0.352 0.352 0.000) 0.498 8.583 ( -2.158 -2.158 0.000) 3.052 9.176 ( 1.956 1.956 0.000) 2.766 9.208 ( -0.809 -0.809 0.000) 1.144 9.504 ( 6.299 6.299 0.000) 8.908 9.581 ( 0.993 0.993 0.000) 1.405 9.778 ( 2.797 2.797 0.000) 3.956 9.852 ( -2.209 -2.209 0.000) 3.125 9.903 ( 0.690 0.690 0.000) 0.976 9.920 ( -0.911 -0.911 0.000) 1.289 10.115 ( 2.980 2.980 0.000) 4.214 10.170 ( -0.610 -0.610 0.000) 0.863 10.214 ( 0.204 0.204 0.000) 0.288 10.264 ( -2.905 -2.905 0.000) 4.108 10.945 ( 3.912 3.912 0.000) 5.532 11.021 ( -0.248 -0.248 0.000) 0.351 11.028 ( 2.552 2.552 0.000) 3.608 11.074 ( -1.628 -1.628 0.000) 2.302 11.235 ( 0.049 0.049 0.000) 0.069 11.372 ( -9.793 -9.793 0.000) 13.849 11.391 ( 0.092 0.092 0.000) 0.130 11.401 ( -0.783 -0.783 0.000) 1.108 11.847 ( 3.365 3.365 0.000) 4.759 11.925 ( -3.782 -3.782 0.000) 5.348 13.358 ( 0.346 0.346 0.000) 0.489 13.371 ( -1.005 -1.005 0.000) 1.421 13.560 ( 0.230 0.230 0.000) 0.325 13.578 ( -1.311 -1.311 0.000) 1.854 13.631 ( 1.447 1.447 0.000) 2.047 13.644 ( 0.254 0.254 0.000) 0.360 ======================= Grid point 25 (7/30) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.000 0.000 18.773) 18.773 0.372 ( -0.000 0.000 18.773) 18.773 0.906 ( 0.000 0.000 45.583) 45.583 1.532 ( -0.000 -0.000 -3.970) 3.970 1.532 ( 0.000 0.000 -3.970) 3.970 1.555 ( 0.000 0.000 3.561) 3.561 1.920 ( -0.000 -0.000 -9.808) 9.808 2.186 ( -0.000 0.000 -3.940) 3.940 2.186 ( 0.000 0.000 -3.940) 3.940 2.237 ( 0.000 0.000 -0.710) 0.710 2.237 ( 0.000 0.000 -0.710) 0.710 2.319 ( 0.000 0.000 1.335) 1.335 2.353 ( 0.000 0.000 -6.052) 6.052 2.404 ( -0.000 -0.000 -2.212) 2.212 2.407 ( 0.000 0.000 -2.210) 2.210 2.501 ( -0.000 0.000 6.741) 6.741 2.537 ( -0.000 -0.000 -1.182) 1.182 2.537 ( 0.000 0.000 -1.182) 1.182 2.627 ( -0.000 -0.000 -4.186) 4.186 2.627 ( 0.000 0.000 -4.186) 4.186 2.691 ( 0.000 0.000 14.008) 14.008 2.822 ( 0.000 0.000 -12.022) 12.022 3.112 ( 0.000 0.000 9.115) 9.115 3.112 ( 0.000 0.000 9.115) 9.115 3.217 ( 0.000 0.000 8.574) 8.574 3.439 ( 0.000 0.000 16.683) 16.683 3.985 ( -0.000 -0.000 -2.688) 2.688 3.999 ( 0.000 0.000 1.052) 1.052 3.999 ( 0.000 0.000 1.052) 1.052 4.145 ( -0.000 0.000 -2.461) 2.461 4.168 ( 0.000 0.000 6.080) 6.080 4.168 ( -0.000 -0.000 6.080) 6.080 4.325 ( 0.000 0.000 3.408) 3.408 4.448 ( 0.000 0.000 2.215) 2.215 4.448 ( 0.000 0.000 2.215) 2.215 4.468 ( 0.000 0.000 0.243) 0.243 4.599 ( -0.000 0.000 -0.359) 0.359 4.599 ( 0.000 0.000 -0.359) 0.359 4.780 ( -0.000 0.000 9.326) 9.326 4.854 ( 0.000 0.000 -0.192) 0.192 4.889 ( 0.000 0.000 -4.927) 4.927 5.189 ( 0.000 0.000 3.712) 3.712 5.189 ( 0.000 0.000 3.712) 3.712 5.251 ( 0.000 0.000 -3.457) 3.457 5.589 ( 0.000 0.000 -0.800) 0.800 5.589 ( 0.000 0.000 -0.800) 0.800 5.776 ( 0.000 0.000 10.253) 10.253 5.780 ( 0.000 0.000 -3.518) 3.518 6.268 ( 0.000 0.000 -0.654) 0.654 6.389 ( 0.000 0.000 12.250) 12.250 6.417 ( 0.000 -0.000 -9.776) 9.776 6.417 ( -0.000 0.000 -9.776) 9.776 6.418 ( 0.000 0.000 -1.767) 1.767 6.608 ( 0.000 0.000 0.878) 0.878 6.608 ( 0.000 0.000 0.878) 0.878 6.702 ( 0.000 0.000 7.434) 7.434 6.998 ( 0.000 0.000 4.981) 4.981 7.011 ( 0.000 0.000 9.867) 9.867 7.011 ( 0.000 0.000 9.867) 9.867 7.221 ( -0.000 -0.000 -3.248) 3.248 7.318 ( 0.000 0.000 -2.791) 2.791 7.318 ( 0.000 0.000 -2.791) 2.791 7.474 ( -0.000 0.000 -6.735) 6.735 7.791 ( -0.000 0.000 -1.402) 1.402 7.791 ( 0.000 0.000 -1.402) 1.402 7.851 ( 0.000 0.000 -0.915) 0.915 7.902 ( 0.000 0.000 11.263) 11.263 8.052 ( 0.000 0.000 -0.383) 0.383 8.052 ( 0.000 0.000 -0.383) 0.383 8.199 ( -0.000 0.000 6.933) 6.933 8.199 ( 0.000 0.000 6.933) 6.933 8.255 ( 0.000 0.000 -5.880) 5.880 8.463 ( 0.000 0.000 6.678) 6.678 8.723 ( -0.000 0.000 -1.314) 1.314 9.074 ( 0.000 0.000 5.861) 5.861 9.251 ( 0.000 0.000 -3.670) 3.670 9.251 ( -0.000 -0.000 -3.670) 3.670 9.372 ( -0.000 0.000 -4.518) 4.518 9.403 ( -0.000 -0.000 -8.869) 8.869 9.450 ( 0.000 0.000 -8.659) 8.659 9.879 ( -0.000 0.000 5.877) 5.877 10.051 ( -0.000 -0.000 5.667) 5.667 10.051 ( -0.000 0.000 5.667) 5.667 10.272 ( 0.000 0.000 4.258) 4.258 10.272 ( 0.000 -0.000 4.258) 4.258 10.491 ( 0.000 -0.000 9.833) 9.833 10.773 ( -0.000 0.000 -4.255) 4.255 10.910 ( 0.000 0.000 -4.212) 4.212 11.140 ( 0.000 0.000 -7.684) 7.684 11.140 ( -0.000 -0.000 -7.684) 7.684 11.188 ( -0.000 0.000 12.441) 12.441 11.469 ( 0.000 0.000 -4.902) 4.902 11.518 ( 0.000 0.000 9.428) 9.428 11.518 ( 0.000 0.000 9.428) 9.428 12.275 ( 0.000 0.000 -6.673) 6.673 12.275 ( 0.000 0.000 -6.673) 6.673 13.071 ( -0.000 0.000 -10.006) 10.006 13.425 ( -0.000 -0.000 -6.812) 6.812 13.527 ( -0.000 0.000 -2.795) 2.795 13.527 ( -0.000 0.000 -2.795) 2.795 13.582 ( -0.000 0.000 -4.472) 4.472 13.943 ( 0.000 0.000 4.273) 4.273 ======================= Grid point 26 (8/30) ======================= q-point: ( 0.20 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 14.342 0.000 11.370) 18.302 0.626 ( 15.737 0.000 13.306) 20.609 1.171 ( 21.624 0.000 30.474) 37.367 1.452 ( -4.066 0.000 -0.506) 4.098 1.679 ( 6.232 0.000 -4.470) 7.669 1.704 ( 8.507 0.000 -0.163) 8.509 1.749 ( -7.945 0.000 -2.764) 8.412 2.172 ( -3.956 0.000 -4.804) 6.223 2.179 ( -0.482 0.000 -3.418) 3.452 2.213 ( 0.767 0.000 -2.130) 2.264 2.301 ( 3.340 0.000 -4.897) 5.927 2.340 ( 1.657 0.000 1.144) 2.014 2.346 ( -0.590 0.000 -5.619) 5.650 2.416 ( -1.341 0.000 0.068) 1.343 2.445 ( -0.830 0.000 -1.346) 1.581 2.457 ( 1.569 0.000 -1.522) 2.186 2.515 ( -1.866 0.000 -0.821) 2.039 2.599 ( -3.161 0.000 -0.358) 3.181 2.609 ( 4.228 0.000 3.772) 5.666 2.695 ( 0.663 0.000 8.382) 8.408 2.837 ( 9.784 0.000 -14.067) 17.135 2.854 ( 3.512 0.000 -9.267) 9.910 3.107 ( 0.315 0.000 7.168) 7.175 3.111 ( -0.004 0.000 9.553) 9.553 3.233 ( -0.105 0.000 10.666) 10.666 3.524 ( 8.626 0.000 13.637) 16.136 3.661 ( -15.681 0.000 3.236) 16.011 3.815 ( -23.005 0.000 6.024) 23.780 4.015 ( -2.602 0.000 -0.774) 2.714 4.076 ( -2.648 0.000 8.114) 8.535 4.118 ( -3.066 0.000 6.763) 7.426 4.240 ( -3.914 0.000 4.176) 5.723 4.280 ( 5.723 0.000 -1.397) 5.891 4.397 ( -3.786 0.000 4.439) 5.834 4.431 ( 11.057 0.000 -0.419) 11.065 4.497 ( -2.223 0.000 -0.972) 2.426 4.597 ( -2.585 0.000 1.528) 3.003 4.621 ( 7.781 0.000 3.464) 8.517 4.649 ( -2.311 0.000 3.573) 4.255 4.793 ( 1.545 0.000 8.750) 8.885 4.843 ( -3.516 0.000 -4.801) 5.951 5.185 ( -0.484 0.000 4.204) 4.232 5.246 ( -1.123 0.000 -2.837) 3.051 5.251 ( 3.222 0.000 4.172) 5.271 5.523 ( -5.354 0.000 -2.584) 5.945 5.801 ( 2.465 0.000 8.082) 8.449 5.864 ( -2.132 0.000 -8.891) 9.143 5.900 ( 10.484 0.000 -2.146) 10.701 6.128 ( -8.625 0.000 1.124) 8.698 6.216 ( -3.403 0.000 0.157) 3.407 6.356 ( -2.940 0.000 10.210) 10.625 6.475 ( -1.212 0.000 -1.207) 1.710 6.511 ( 7.518 0.000 -9.213) 11.891 6.616 ( 0.920 0.000 2.790) 2.938 6.633 ( 3.393 0.000 0.193) 3.398 6.881 ( -6.370 0.000 7.327) 9.709 7.011 ( 0.052 0.000 10.294) 10.294 7.077 ( 2.513 0.000 5.203) 5.778 7.191 ( 1.456 0.000 -3.371) 3.673 7.230 ( 13.234 0.000 -15.053) 20.043 7.285 ( -2.737 0.000 -2.126) 3.466 7.388 ( 6.832 0.000 -3.067) 7.489 7.451 ( -1.963 0.000 -8.182) 8.414 7.765 ( -1.444 0.000 5.621) 5.804 7.779 ( -1.933 0.000 2.499) 3.159 7.894 ( 4.108 0.000 -3.876) 5.647 7.946 ( 1.197 0.000 0.960) 1.535 8.024 ( -3.778 0.000 6.533) 7.546 8.136 ( -0.823 0.000 0.998) 1.293 8.139 ( 5.286 0.000 -5.487) 7.620 8.223 ( 1.977 0.000 2.010) 2.819 8.267 ( 0.289 0.000 -4.670) 4.679 8.553 ( 6.428 0.000 7.656) 9.997 8.734 ( 0.332 0.000 -0.030) 0.333 9.085 ( 1.372 0.000 4.036) 4.263 9.185 ( -4.118 0.000 -5.567) 6.925 9.259 ( 0.641 0.000 -7.482) 7.509 9.404 ( -1.475 0.000 -8.138) 8.270 9.505 ( 8.767 0.000 -6.113) 10.688 9.525 ( 6.325 0.000 -7.224) 9.602 9.900 ( 1.946 0.000 5.868) 6.182 10.040 ( -1.002 0.000 5.697) 5.784 10.062 ( 1.073 0.000 5.459) 5.564 10.236 ( -3.183 0.000 4.428) 5.453 10.293 ( 1.929 0.000 4.751) 5.128 10.471 ( -1.836 0.000 9.345) 9.523 10.777 ( 0.042 0.000 -6.153) 6.153 10.836 ( -3.864 0.000 -5.561) 6.772 11.106 ( -0.726 0.000 2.778) 2.871 11.211 ( 2.626 0.000 -9.158) 9.527 11.237 ( 2.566 0.000 2.426) 3.531 11.439 ( -3.849 0.000 6.910) 7.910 11.556 ( 4.935 0.000 0.326) 4.946 11.580 ( 5.733 0.000 11.167) 12.552 12.145 ( -9.553 0.000 7.701) 12.270 12.164 ( -9.521 0.000 -5.794) 11.146 13.134 ( 5.199 0.000 -10.538) 11.751 13.435 ( 0.912 0.000 -6.944) 7.003 13.526 ( -0.445 0.000 -2.487) 2.527 13.540 ( 0.229 0.000 -2.775) 2.785 13.579 ( -0.040 0.000 -4.877) 4.877 13.654 ( -14.049 0.000 6.594) 15.519 ======================= Grid point 27 (9/30) ======================= q-point: ( 0.40 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.882 ( 16.112 0.000 4.823) 16.819 0.956 ( 15.701 0.000 7.731) 17.501 1.218 ( -10.906 0.000 3.862) 11.570 1.357 ( -18.314 0.000 3.093) 18.573 1.737 ( 21.833 0.000 11.869) 24.850 1.900 ( 10.326 0.000 0.029) 10.326 1.992 ( 5.509 0.000 -1.801) 5.796 2.059 ( -4.830 0.000 -3.633) 6.044 2.179 ( 1.579 0.000 -1.811) 2.403 2.219 ( -0.022 0.000 -3.719) 3.719 2.312 ( -4.590 0.000 0.658) 4.637 2.340 ( -1.574 0.000 -5.722) 5.935 2.362 ( -2.030 0.000 -4.043) 4.524 2.374 ( 3.295 0.000 -0.479) 3.330 2.425 ( -6.472 0.000 -1.820) 6.723 2.432 ( 3.234 0.000 1.342) 3.501 2.456 ( -3.784 0.000 -1.742) 4.165 2.516 ( -4.151 0.000 1.301) 4.350 2.694 ( 3.016 0.000 4.297) 5.249 2.714 ( 0.602 0.000 3.716) 3.765 2.963 ( 5.562 0.000 -3.893) 6.789 2.972 ( 5.161 0.000 -8.300) 9.774 3.118 ( 1.476 0.000 9.953) 10.062 3.148 ( 4.314 0.000 3.642) 5.646 3.200 ( -2.604 0.000 10.371) 10.693 3.374 ( -14.552 0.000 7.226) 16.247 3.535 ( -0.782 0.000 -3.076) 3.174 3.682 ( -6.055 0.000 0.916) 6.124 3.826 ( 2.353 0.000 9.780) 10.059 3.994 ( -6.429 0.000 10.392) 12.220 4.164 ( 2.423 0.000 2.909) 3.786 4.228 ( 4.482 0.000 5.172) 6.844 4.231 ( -5.304 0.000 3.055) 6.121 4.363 ( -5.403 0.000 0.150) 5.406 4.488 ( 0.708 0.000 0.287) 0.764 4.498 ( -0.938 0.000 3.867) 3.979 4.621 ( 6.537 0.000 -2.647) 7.053 4.730 ( -2.290 0.000 -2.767) 3.592 4.789 ( 5.943 0.000 1.517) 6.133 4.798 ( 1.930 0.000 2.883) 3.470 4.867 ( 9.458 0.000 3.656) 10.140 5.120 ( -10.099 0.000 -2.005) 10.296 5.207 ( 1.711 0.000 4.032) 4.380 5.267 ( -2.062 0.000 3.503) 4.065 5.487 ( 3.924 0.000 -4.017) 5.616 5.660 ( -11.418 0.000 -4.917) 12.431 5.876 ( 4.625 0.000 6.419) 7.912 5.991 ( -6.259 0.000 4.355) 7.625 6.139 ( 10.296 0.000 -2.112) 10.510 6.196 ( 1.031 0.000 2.623) 2.818 6.288 ( -2.236 0.000 5.973) 6.378 6.383 ( -7.276 0.000 -2.610) 7.730 6.648 ( 3.349 0.000 5.830) 6.723 6.670 ( 5.257 0.000 -7.912) 9.499 6.691 ( 0.809 0.000 1.324) 1.551 6.758 ( -4.865 0.000 3.420) 5.947 7.025 ( 1.777 0.000 9.052) 9.225 7.086 ( -2.673 0.000 2.204) 3.465 7.170 ( 0.873 0.000 2.759) 2.894 7.220 ( -3.183 0.000 -0.238) 3.192 7.364 ( 2.595 0.000 -9.661) 10.003 7.408 ( -1.992 0.000 -8.943) 9.162 7.575 ( 8.881 0.000 1.358) 8.984 7.719 ( -4.053 0.000 7.395) 8.433 7.772 ( 1.563 0.000 4.481) 4.746 7.850 ( -6.334 0.000 2.017) 6.648 7.962 ( 2.384 0.000 -2.731) 3.625 7.994 ( -0.635 0.000 -0.480) 0.796 8.174 ( 2.508 0.000 2.529) 3.561 8.199 ( 0.554 0.000 0.780) 0.957 8.259 ( 1.061 0.000 -6.348) 6.436 8.269 ( -0.095 0.000 -6.389) 6.389 8.673 ( 4.380 0.000 7.857) 8.995 8.727 ( -1.098 0.000 4.491) 4.623 9.106 ( 0.269 0.000 -1.448) 1.473 9.120 ( -1.787 0.000 -5.587) 5.865 9.290 ( 2.628 0.000 -7.031) 7.506 9.354 ( -3.040 0.000 -7.325) 7.931 9.640 ( 3.528 0.000 -6.312) 7.231 9.641 ( 3.566 0.000 -6.260) 7.205 9.954 ( 2.909 0.000 6.006) 6.674 10.008 ( -2.122 0.000 5.887) 6.258 10.096 ( 2.243 0.000 4.887) 5.377 10.159 ( -3.717 0.000 4.572) 5.892 10.349 ( 3.256 0.000 6.296) 7.088 10.418 ( -3.139 0.000 8.112) 8.698 10.769 ( -0.417 0.000 -7.794) 7.805 10.780 ( -1.612 0.000 -7.464) 7.636 11.138 ( 3.419 0.000 2.859) 4.457 11.210 ( -2.417 0.000 -5.653) 6.148 11.284 ( 2.195 0.000 1.889) 2.896 11.346 ( -4.092 0.000 8.413) 9.356 11.706 ( 9.078 0.000 -1.105) 9.145 11.737 ( 8.709 0.000 14.357) 16.791 11.933 ( -11.386 0.000 -4.811) 12.360 11.941 ( -9.705 0.000 12.833) 16.089 13.260 ( 6.592 0.000 -10.203) 12.147 13.409 ( -7.964 0.000 -5.262) 9.545 13.463 ( 1.649 0.000 -6.333) 6.544 13.501 ( -1.759 0.000 -3.790) 4.178 13.581 ( 0.559 0.000 -2.922) 2.975 13.584 ( 0.252 0.000 -4.101) 4.109 ======================= Grid point 31 (10/30) ======================= q-point: ( 0.20 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.701 ( 11.396 11.396 6.609) 17.418 0.749 ( 10.950 10.950 11.534) 19.310 1.376 ( -3.980 -3.980 -2.635) 6.215 1.398 ( 18.535 18.535 24.030) 35.560 1.691 ( -6.501 -6.501 -4.261) 10.133 1.765 ( 5.653 5.653 0.032) 7.995 1.849 ( 9.177 9.177 -2.033) 13.137 1.973 ( -6.493 -6.493 3.356) 9.776 2.108 ( -3.922 -3.922 -5.376) 7.724 2.241 ( -5.008 -5.008 -4.254) 8.261 2.286 ( -2.513 -2.513 -1.545) 3.876 2.337 ( -0.621 -0.621 -4.875) 4.953 2.358 ( 3.032 3.032 -0.305) 4.298 2.409 ( -2.391 -2.391 -2.944) 4.483 2.454 ( 2.538 2.538 -0.429) 3.615 2.504 ( -0.016 -0.016 -0.330) 0.331 2.538 ( 3.908 3.908 -3.021) 6.298 2.561 ( -1.722 -1.722 2.059) 3.189 2.655 ( 3.207 3.207 3.710) 5.860 2.723 ( 2.811 2.811 4.502) 6.006 2.799 ( 0.203 0.203 -7.190) 7.196 2.999 ( 5.524 5.524 -10.641) 13.201 3.086 ( 0.077 0.077 6.623) 6.624 3.160 ( 1.981 1.981 8.861) 9.294 3.214 ( -1.466 -1.466 11.471) 11.657 3.575 ( -10.464 -10.464 10.448) 18.115 3.611 ( 3.565 3.565 11.694) 12.735 3.625 ( -5.719 -5.719 -3.471) 8.802 3.937 ( -4.687 -4.687 -1.406) 6.776 4.086 ( -1.125 -1.125 8.071) 8.227 4.113 ( 1.704 1.704 8.169) 8.517 4.175 ( -3.199 -3.199 3.982) 6.026 4.270 ( -2.833 -2.833 -2.162) 4.553 4.348 ( -4.298 -4.298 0.029) 6.078 4.429 ( -3.546 -3.546 5.063) 7.126 4.562 ( -3.224 -3.224 4.367) 6.313 4.588 ( 4.747 4.747 1.225) 6.824 4.627 ( 5.905 5.905 -1.464) 8.478 4.698 ( 8.233 8.233 0.243) 11.646 4.776 ( -0.039 -0.039 7.837) 7.837 5.047 ( 5.518 5.518 -5.984) 9.834 5.199 ( -1.214 -1.214 4.735) 5.037 5.223 ( -1.191 -1.191 -1.263) 2.105 5.251 ( 0.308 0.308 1.788) 1.840 5.392 ( -4.372 -4.372 -1.326) 6.323 5.849 ( 3.542 3.542 8.527) 9.889 5.881 ( -6.364 -6.364 -5.440) 10.517 5.887 ( 3.877 3.877 -4.920) 7.366 6.098 ( -1.262 -1.262 2.645) 3.191 6.165 ( -2.815 -2.815 0.994) 4.103 6.363 ( -0.536 -0.536 8.281) 8.316 6.499 ( -0.619 -0.619 -2.632) 2.773 6.518 ( 2.653 2.653 -7.399) 8.295 6.619 ( 0.471 0.471 1.957) 2.067 6.631 ( 0.334 0.334 2.478) 2.522 6.838 ( -4.119 -4.119 7.061) 9.154 6.948 ( -3.102 -3.102 10.095) 11.007 7.134 ( 3.317 3.317 4.652) 6.607 7.148 ( -4.055 -4.055 -2.044) 6.088 7.298 ( 1.637 1.637 -7.670) 8.012 7.372 ( 2.156 2.156 -3.493) 4.636 7.382 ( 5.391 5.391 -4.183) 8.697 7.443 ( -0.351 -0.351 -8.150) 8.165 7.756 ( -1.137 -1.137 4.000) 4.311 7.762 ( -0.942 -0.942 7.977) 8.088 7.893 ( 2.653 2.653 -3.103) 4.869 7.956 ( -6.068 -6.068 5.215) 10.042 8.057 ( -0.177 -0.177 -2.394) 2.407 8.087 ( 5.897 5.897 -0.201) 8.342 8.216 ( 2.278 2.278 -9.543) 10.072 8.255 ( 2.025 2.025 6.040) 6.684 8.268 ( 0.121 0.121 -5.313) 5.316 8.588 ( 3.167 3.167 7.808) 9.001 8.737 ( 0.073 0.073 2.174) 2.177 9.092 ( 0.726 0.726 2.517) 2.718 9.208 ( -1.578 -1.578 -4.777) 5.273 9.220 ( 0.920 0.920 -8.251) 8.353 9.408 ( 1.064 1.064 -8.782) 8.910 9.544 ( 3.912 3.912 -7.325) 9.180 9.654 ( 7.276 7.276 -7.800) 12.912 9.913 ( 1.404 1.404 5.851) 6.179 10.029 ( -1.118 -1.118 5.526) 5.748 10.076 ( 1.337 1.337 5.482) 5.799 10.254 ( -0.751 -0.751 4.739) 4.856 10.265 ( 0.012 0.012 5.053) 5.053 10.451 ( -1.909 -1.909 8.911) 9.311 10.784 ( 0.172 0.172 -8.318) 8.321 10.810 ( -1.974 -1.974 -5.789) 6.427 11.132 ( -0.223 -0.223 -7.572) 7.579 11.145 ( 0.123 0.123 7.118) 7.120 11.287 ( 1.319 1.319 -3.257) 3.753 11.479 ( 0.479 0.479 3.851) 3.911 11.516 ( -0.194 -0.194 18.120) 18.123 11.625 ( 4.406 4.406 0.135) 6.233 12.023 ( -8.594 -8.594 13.470) 18.142 12.109 ( -6.366 -6.366 -5.921) 10.775 13.171 ( 3.196 3.196 -11.022) 11.913 13.444 ( 0.157 0.157 -4.645) 4.650 13.472 ( -5.013 -5.013 -3.112) 7.742 13.546 ( 0.989 0.989 -2.249) 2.648 13.575 ( -1.093 -1.093 -5.429) 5.644 13.601 ( -1.423 -1.423 -0.696) 2.130 ======================= Grid point 32 (11/30) ======================= q-point: ( 0.40 0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 13.131 6.964 1.959) 14.992 1.032 ( 14.814 6.908 5.530) 17.255 1.234 ( -8.966 1.224 -0.509) 9.064 1.402 ( -17.032 3.727 1.243) 17.479 1.806 ( 15.168 4.480 8.648) 18.026 1.921 ( 8.934 0.741 1.350) 9.066 1.971 ( 4.037 -11.087 0.105) 11.800 1.995 ( -3.922 -1.730 -3.271) 5.392 2.086 ( 6.010 -1.890 -0.726) 6.342 2.117 ( -3.359 -4.619 0.456) 5.729 2.194 ( -5.898 -6.460 3.057) 9.266 2.296 ( -3.556 -3.241 -0.961) 4.907 2.349 ( -1.771 -0.390 -4.059) 4.445 2.419 ( -6.413 3.540 -0.013) 7.325 2.469 ( 3.221 4.035 -3.493) 6.233 2.511 ( 1.827 3.704 -0.785) 4.204 2.521 ( 1.756 4.362 -3.499) 5.862 2.602 ( -0.748 6.522 -0.974) 6.636 2.718 ( 3.003 2.603 5.080) 6.450 2.755 ( -0.195 3.021 3.790) 4.850 2.913 ( 9.262 -2.543 -5.017) 10.836 3.037 ( -1.303 1.643 -4.686) 5.134 3.114 ( 2.853 0.369 4.704) 5.514 3.176 ( -1.268 -1.129 10.542) 10.678 3.194 ( 1.009 2.476 7.538) 7.998 3.316 ( -10.586 -4.119 5.887) 12.794 3.531 ( 0.183 -0.208 -2.492) 2.507 3.685 ( -10.157 -0.882 -1.850) 10.361 3.858 ( 7.326 3.800 10.735) 13.540 4.024 ( -5.396 2.590 9.680) 11.381 4.142 ( 1.356 -3.646 4.818) 6.192 4.161 ( 1.263 -1.491 0.788) 2.107 4.248 ( 0.452 -7.584 -1.538) 7.752 4.275 ( -5.207 -5.495 2.827) 8.081 4.343 ( 1.720 -5.540 4.424) 7.295 4.448 ( -6.569 0.274 5.862) 8.808 4.721 ( 5.135 -2.514 3.319) 6.611 4.763 ( 1.263 0.969 3.125) 3.507 4.810 ( 8.081 8.613 -0.564) 11.823 4.916 ( 8.372 6.218 -0.747) 10.455 4.994 ( -4.904 13.868 -4.121) 15.277 5.123 ( -7.105 -0.121 -1.618) 7.288 5.187 ( 0.304 -2.608 3.667) 4.510 5.236 ( -2.706 -2.601 3.276) 4.982 5.443 ( 7.257 -4.201 -3.335) 9.024 5.650 ( -11.919 -2.467 -4.698) 13.047 5.928 ( 4.241 4.580 5.854) 8.557 6.019 ( -3.606 2.758 3.079) 5.486 6.089 ( 9.918 -1.695 -2.203) 10.300 6.182 ( 2.673 -1.383 2.264) 3.766 6.311 ( -3.367 1.936 4.570) 5.997 6.383 ( -8.193 0.493 -2.280) 8.518 6.620 ( 4.059 -3.942 -4.094) 6.984 6.643 ( 3.039 -0.600 5.245) 6.091 6.658 ( 0.596 -3.792 -0.645) 3.892 6.733 ( -5.155 -1.494 6.697) 8.583 6.929 ( 2.037 -6.953 7.910) 10.727 7.031 ( -6.434 -5.987 1.265) 8.880 7.207 ( 3.466 3.449 1.518) 5.120 7.275 ( -2.789 2.705 -1.914) 4.331 7.390 ( 1.166 2.800 -6.357) 7.043 7.412 ( -0.937 0.657 -7.351) 7.439 7.566 ( 8.071 -0.585 2.138) 8.369 7.708 ( -4.633 -1.033 7.238) 8.656 7.762 ( 1.445 -1.022 5.707) 5.975 7.825 ( -4.958 -2.355 3.925) 6.748 7.968 ( 3.448 1.495 -2.960) 4.784 8.026 ( -2.042 1.830 -2.779) 3.904 8.204 ( 3.947 2.984 0.796) 5.011 8.242 ( 0.160 1.829 -6.382) 6.641 8.270 ( 0.167 0.544 -4.955) 4.988 8.275 ( -0.143 1.762 0.271) 1.789 8.666 ( 3.712 -0.341 7.856) 8.695 8.724 ( -1.622 -0.451 6.324) 6.544 9.110 ( 1.189 0.561 -2.319) 2.665 9.149 ( -2.481 1.468 -4.823) 5.619 9.298 ( 4.733 2.004 -7.913) 9.436 9.388 ( -3.174 3.519 -9.039) 10.206 9.660 ( 5.980 2.366 -6.658) 9.257 9.735 ( -0.158 5.005 -6.846) 8.482 9.954 ( 2.248 0.258 5.866) 6.287 9.997 ( -1.809 -0.800 5.638) 5.975 10.117 ( 2.646 1.939 5.186) 6.136 10.185 ( -3.701 2.243 4.985) 6.601 10.323 ( 3.494 -2.322 6.293) 7.563 10.396 ( -3.285 -2.083 7.841) 8.753 10.772 ( -0.740 -0.435 -8.135) 8.180 10.777 ( -1.028 0.461 -8.370) 8.446 11.140 ( 1.912 -0.206 -2.904) 3.483 11.169 ( -0.044 -2.234 -3.687) 4.311 11.310 ( 1.822 1.742 4.173) 4.875 11.386 ( -5.162 3.865 12.099) 13.710 11.638 ( 8.126 -5.642 13.885) 17.049 11.756 ( 7.513 1.388 0.061) 7.640 11.830 ( -9.279 -7.104 13.879) 18.143 11.939 ( -9.017 -2.145 -3.493) 9.904 13.250 ( 4.219 -0.510 -10.545) 11.369 13.347 ( -5.164 -3.961 -6.232) 9.011 13.476 ( 1.844 0.728 -7.082) 7.354 13.524 ( -2.514 0.483 -5.758) 6.301 13.580 ( 1.343 0.432 -2.741) 3.082 13.597 ( -0.262 1.073 -2.741) 2.956 ======================= Grid point 37 (12/30) ======================= q-point: ( 0.40 0.40 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 7.201 7.201 -2.766) 10.553 1.229 ( 11.303 11.303 0.602) 15.997 1.231 ( -2.352 -2.352 -5.016) 6.018 1.438 ( -4.380 -4.380 -4.515) 7.665 1.733 ( -2.597 -2.597 5.262) 6.417 1.839 ( -7.120 -7.120 2.913) 10.482 1.912 ( -1.432 -1.432 4.616) 5.041 1.934 ( -1.147 -1.147 -1.251) 2.048 2.004 ( 1.030 1.030 -0.910) 1.718 2.069 ( -4.630 -4.630 0.787) 6.596 2.240 ( 7.648 7.648 8.541) 13.782 2.277 ( 1.415 1.415 0.221) 2.013 2.353 ( -0.656 -0.656 -1.505) 1.768 2.413 ( -3.807 -3.807 4.203) 6.831 2.525 ( 2.834 2.834 -7.356) 8.377 2.566 ( 0.728 0.728 -7.406) 7.477 2.665 ( 5.112 5.112 0.544) 7.249 2.700 ( 1.397 1.397 0.982) 2.206 2.794 ( 4.728 4.728 4.000) 7.791 2.849 ( 1.583 1.583 2.538) 3.384 2.878 ( 4.656 4.656 -2.847) 7.174 3.008 ( -4.051 -4.051 -3.184) 6.555 3.128 ( 1.326 1.326 6.040) 6.324 3.156 ( -0.779 -0.779 8.820) 8.888 3.236 ( 1.156 1.156 7.597) 7.771 3.259 ( -1.644 -1.644 7.403) 7.760 3.504 ( -1.081 -1.081 -5.182) 5.403 3.592 ( -7.758 -7.758 -4.463) 11.844 3.981 ( 6.586 6.586 9.284) 13.151 4.057 ( -3.022 -3.022 0.014) 4.273 4.074 ( -2.470 -2.470 0.106) 3.495 4.082 ( -1.400 -1.400 5.361) 5.716 4.103 ( -0.213 -0.213 4.657) 4.667 4.200 ( -4.946 -4.946 5.707) 9.028 4.320 ( 3.568 3.568 7.860) 9.340 4.425 ( -4.189 -4.189 7.083) 9.234 4.705 ( 1.448 1.448 3.272) 3.860 4.735 ( -1.038 -1.038 4.213) 4.462 5.031 ( 4.554 4.554 -1.289) 6.569 5.060 ( 10.931 10.931 -3.437) 15.835 5.108 ( -2.023 -2.023 -1.001) 3.031 5.125 ( -0.302 -0.302 3.113) 3.142 5.159 ( -3.779 -3.779 2.655) 5.967 5.249 ( 3.340 3.340 -7.052) 8.488 5.332 ( -0.254 -0.254 0.129) 0.382 5.519 ( -9.468 -9.468 -3.915) 13.950 6.034 ( 4.095 4.095 7.588) 9.545 6.084 ( 0.031 0.031 7.684) 7.684 6.132 ( 7.016 7.016 -7.499) 12.437 6.191 ( 3.134 3.134 -0.804) 4.505 6.331 ( -1.457 -1.457 -0.628) 2.155 6.358 ( -4.727 -4.727 -6.654) 9.432 6.554 ( -0.641 -0.641 -0.315) 0.960 6.569 ( -2.143 -2.143 2.881) 4.181 6.655 ( 1.602 1.602 6.462) 6.847 6.715 ( -1.380 -1.380 8.012) 8.246 6.791 ( -3.185 -3.185 7.820) 9.024 6.876 ( -7.782 -7.782 3.170) 11.452 7.271 ( 2.324 2.324 -2.562) 4.167 7.298 ( -0.241 -0.241 -4.938) 4.950 7.437 ( 1.610 1.610 -4.385) 4.941 7.452 ( 1.183 1.183 -3.349) 3.744 7.579 ( 2.883 2.883 5.109) 6.537 7.664 ( -3.739 -3.739 6.823) 8.633 7.744 ( 0.197 0.197 6.024) 6.031 7.772 ( -2.188 -2.188 5.722) 6.505 8.015 ( 2.221 2.221 -3.531) 4.726 8.043 ( -0.285 -0.285 -3.404) 3.428 8.255 ( 0.909 0.909 -8.678) 8.773 8.259 ( 0.275 0.275 -9.884) 9.891 8.293 ( 2.017 2.017 2.675) 3.910 8.314 ( 0.597 0.597 4.701) 4.776 8.673 ( 1.096 1.096 8.346) 8.489 8.703 ( -1.495 -1.495 8.313) 8.578 9.128 ( 1.079 1.079 -4.406) 4.663 9.150 ( -0.895 -0.895 -5.468) 5.613 9.392 ( 5.675 5.675 -8.998) 12.057 9.458 ( 0.923 0.923 -9.924) 10.010 9.705 ( 2.724 2.724 -6.544) 7.594 9.772 ( -1.883 -1.883 -6.917) 7.412 9.968 ( 0.892 0.892 5.899) 6.033 9.983 ( -0.557 -0.557 5.719) 5.773 10.171 ( 3.041 3.041 5.491) 6.975 10.225 ( -0.486 -0.486 5.505) 5.548 10.281 ( 0.463 0.463 6.511) 6.544 10.338 ( -3.276 -3.276 7.202) 8.563 10.769 ( 0.363 0.363 -9.125) 9.140 10.780 ( -0.340 -0.340 -10.130) 10.141 11.128 ( 0.017 0.017 -7.686) 7.686 11.143 ( -0.949 -0.949 -6.134) 6.279 11.373 ( 4.669 4.669 13.245) 14.800 11.498 ( -0.471 -0.471 26.043) 26.052 11.500 ( 0.366 0.366 7.440) 7.458 11.662 ( -8.380 -8.380 18.309) 21.810 11.801 ( 2.892 2.892 -4.527) 6.100 11.873 ( -3.703 -3.703 -5.254) 7.418 13.250 ( 0.620 0.620 -10.784) 10.819 13.280 ( -2.288 -2.288 -9.185) 9.738 13.489 ( 0.717 0.717 -6.817) 6.892 13.510 ( -1.219 -1.219 -6.481) 6.706 13.602 ( 1.174 1.174 -2.552) 3.045 13.613 ( 0.189 0.189 -2.746) 2.759 ======================= Grid point 50 (13/30) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.718 ( -0.000 0.000 16.341) 16.341 0.718 ( 0.000 0.000 16.341) 16.341 1.435 ( -0.000 0.000 -5.422) 5.422 1.435 ( 0.000 0.000 -5.422) 5.422 1.653 ( 0.000 0.000 6.358) 6.358 1.743 ( 0.000 0.000 39.511) 39.511 1.771 ( 0.000 0.000 -5.200) 5.200 2.057 ( -0.000 0.000 -7.758) 7.758 2.057 ( 0.000 0.000 -7.758) 7.758 2.159 ( -0.000 0.000 -11.903) 11.903 2.251 ( 0.000 0.000 1.361) 1.361 2.251 ( 0.000 0.000 1.361) 1.361 2.339 ( 0.000 0.000 -4.994) 4.994 2.341 ( -0.000 -0.000 -4.236) 4.236 2.375 ( 0.000 0.000 4.626) 4.626 2.484 ( 0.000 0.000 -6.134) 6.134 2.484 ( -0.000 0.000 -6.134) 6.134 2.533 ( 0.000 0.000 -3.522) 3.522 2.533 ( 0.000 0.000 -3.522) 3.522 2.591 ( 0.000 0.000 -11.127) 11.127 2.665 ( -0.000 0.000 9.836) 9.836 3.001 ( 0.000 0.000 15.969) 15.969 3.327 ( -0.000 -0.000 12.025) 12.025 3.327 ( 0.000 0.000 12.025) 12.025 3.423 ( 0.000 0.000 12.158) 12.158 3.799 ( 0.000 -0.000 19.218) 19.218 3.916 ( 0.000 0.000 -4.045) 4.045 3.991 ( 0.000 -0.000 -1.497) 1.497 3.991 ( 0.000 0.000 -1.497) 1.497 4.085 ( 0.000 0.000 -3.476) 3.476 4.336 ( 0.000 0.000 8.751) 8.751 4.336 ( 0.000 -0.000 8.751) 8.751 4.417 ( 0.000 0.000 5.889) 5.889 4.418 ( -0.000 -0.000 -6.392) 6.392 4.521 ( 0.000 0.000 5.996) 5.996 4.521 ( 0.000 0.000 5.996) 5.996 4.600 ( 0.000 0.000 0.753) 0.753 4.600 ( -0.000 0.000 0.753) 0.753 4.772 ( 0.000 0.000 -6.597) 6.597 4.874 ( -0.000 -0.000 2.574) 2.574 5.023 ( 0.000 0.000 14.831) 14.831 5.160 ( 0.000 0.000 -5.735) 5.735 5.282 ( 0.000 0.000 5.377) 5.377 5.282 ( -0.000 -0.000 5.377) 5.377 5.573 ( 0.000 0.000 -0.663) 0.663 5.573 ( 0.000 0.000 -0.663) 0.663 5.711 ( 0.000 0.000 -3.397) 3.397 6.046 ( 0.000 0.000 16.673) 16.673 6.216 ( 0.000 -0.000 -10.512) 10.512 6.216 ( -0.000 0.000 -10.512) 10.512 6.252 ( -0.000 -0.000 -0.935) 0.935 6.377 ( -0.000 0.000 -2.357) 2.357 6.627 ( 0.000 0.000 0.972) 0.972 6.627 ( -0.000 0.000 0.972) 0.972 6.680 ( 0.000 0.000 16.727) 16.727 6.884 ( 0.000 0.000 10.274) 10.274 7.128 ( -0.000 -0.000 -6.267) 6.267 7.145 ( 0.000 0.000 10.156) 10.156 7.194 ( 0.000 0.000 6.486) 6.486 7.194 ( -0.000 0.000 6.486) 6.486 7.299 ( 0.000 0.000 3.084) 3.084 7.299 ( 0.000 -0.000 3.084) 3.084 7.330 ( 0.000 0.000 -7.385) 7.385 7.733 ( -0.000 -0.000 -4.388) 4.388 7.733 ( 0.000 0.000 -4.388) 4.388 7.831 ( -0.000 -0.000 -1.006) 1.006 8.006 ( 0.000 0.000 -3.774) 3.774 8.006 ( -0.000 -0.000 -3.774) 3.774 8.044 ( -0.000 -0.000 -11.778) 11.778 8.198 ( 0.000 0.000 15.126) 15.126 8.398 ( -0.000 -0.000 12.017) 12.017 8.398 ( -0.000 0.000 12.017) 12.017 8.652 ( 0.000 0.000 11.743) 11.743 8.684 ( 0.000 0.000 -2.886) 2.886 9.168 ( -0.000 0.000 -4.439) 4.439 9.168 ( -0.000 0.000 -4.439) 4.439 9.186 ( 0.000 0.000 -0.558) 0.558 9.223 ( -0.000 0.000 -8.731) 8.731 9.230 ( 0.000 0.000 -13.330) 13.330 9.299 ( 0.000 0.000 3.246) 3.246 10.041 ( 0.000 0.000 10.518) 10.518 10.188 ( -0.000 0.000 8.014) 8.014 10.188 ( 0.000 0.000 8.014) 8.014 10.397 ( 0.000 0.000 8.530) 8.530 10.397 ( 0.000 0.000 8.530) 8.530 10.618 ( 0.000 0.000 -11.147) 11.147 10.747 ( 0.000 0.000 16.049) 16.049 10.794 ( 0.000 0.000 -7.588) 7.588 10.990 ( 0.000 -0.000 -7.699) 7.699 10.990 ( 0.000 0.000 -7.699) 7.699 11.330 ( 0.000 0.000 -9.235) 9.235 11.488 ( -0.000 0.000 16.526) 16.526 11.689 ( -0.000 -0.000 6.501) 6.501 11.689 ( 0.000 0.000 6.501) 6.501 12.107 ( 0.000 0.000 -8.969) 8.969 12.107 ( -0.000 -0.000 -8.969) 8.969 12.798 ( 0.000 0.000 -17.609) 17.609 13.268 ( 0.000 -0.000 -8.669) 8.669 13.455 ( 0.000 0.000 -4.420) 4.420 13.455 ( -0.000 0.000 -4.420) 4.420 13.467 ( 0.000 0.000 -6.927) 6.927 14.033 ( 0.000 0.000 4.516) 4.516 ======================= Grid point 51 (14/30) ======================= q-point: ( 0.20 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 7.376 0.000 12.756) 14.735 0.887 ( 12.455 0.000 13.344) 18.253 1.398 ( -4.004 0.000 -3.420) 5.266 1.591 ( 9.774 0.000 -4.074) 10.589 1.686 ( -4.329 0.000 -2.944) 5.235 1.720 ( 5.014 0.000 4.553) 6.772 1.841 ( 9.659 0.000 30.001) 31.517 2.046 ( -2.408 0.000 -6.994) 7.397 2.100 ( 2.100 0.000 -7.756) 8.035 2.141 ( -1.276 0.000 -4.454) 4.634 2.167 ( -1.832 0.000 -8.215) 8.416 2.244 ( -0.190 0.000 -0.961) 0.979 2.377 ( 0.226 0.000 -4.770) 4.775 2.378 ( 2.465 0.000 -3.246) 4.076 2.400 ( 1.853 0.000 3.594) 4.043 2.456 ( -2.941 0.000 1.357) 3.239 2.484 ( -1.835 0.000 -2.176) 2.846 2.551 ( 2.094 0.000 -4.118) 4.619 2.590 ( 6.732 0.000 -7.787) 10.294 2.657 ( 5.909 0.000 -9.768) 11.416 2.750 ( 5.917 0.000 6.070) 8.477 2.957 ( -3.812 0.000 14.609) 15.098 3.286 ( -2.574 0.000 10.390) 10.704 3.337 ( 0.720 0.000 12.497) 12.517 3.465 ( 1.744 0.000 12.850) 12.968 3.607 ( -13.925 0.000 -4.794) 14.727 3.834 ( 2.551 0.000 15.559) 15.767 3.908 ( -21.441 0.000 1.233) 21.476 4.006 ( -0.169 0.000 1.081) 1.094 4.181 ( 0.909 0.000 0.184) 0.928 4.254 ( -5.875 0.000 5.808) 8.261 4.265 ( 7.493 0.000 0.961) 7.554 4.361 ( -3.008 0.000 7.221) 7.823 4.440 ( 4.616 0.000 1.589) 4.882 4.518 ( -0.536 0.000 4.338) 4.372 4.523 ( -1.640 0.000 8.995) 9.143 4.592 ( 0.751 0.000 -0.435) 0.868 4.686 ( 4.855 0.000 1.787) 5.174 4.740 ( 0.354 0.000 -4.014) 4.030 4.755 ( -7.444 0.000 5.507) 9.260 5.017 ( 0.120 0.000 13.540) 13.541 5.164 ( -0.246 0.000 -4.884) 4.890 5.296 ( 0.696 0.000 6.405) 6.443 5.352 ( 2.844 0.000 5.890) 6.541 5.464 ( -7.462 0.000 -3.183) 8.112 5.710 ( 0.642 0.000 -6.741) 6.772 5.815 ( 8.204 0.000 -3.253) 8.825 6.065 ( 2.253 0.000 14.954) 15.123 6.083 ( -2.356 0.000 -5.590) 6.067 6.224 ( -2.376 0.000 0.534) 2.435 6.327 ( 8.484 0.000 -9.081) 12.428 6.447 ( -0.651 0.000 -2.099) 2.198 6.536 ( -5.687 0.000 5.924) 8.212 6.626 ( 1.623 0.000 -0.567) 1.719 6.750 ( 3.960 0.000 12.061) 12.694 7.003 ( 2.590 0.000 2.536) 3.625 7.096 ( 0.345 0.000 6.784) 6.792 7.154 ( 1.917 0.000 -2.534) 3.178 7.190 ( -0.588 0.000 4.816) 4.852 7.195 ( -0.016 0.000 3.262) 3.262 7.275 ( -2.111 0.000 3.948) 4.477 7.294 ( -2.482 0.000 -7.209) 7.624 7.381 ( 8.895 0.000 4.434) 9.938 7.776 ( 3.202 0.000 -3.415) 4.681 7.782 ( 3.979 0.000 -3.849) 5.537 7.831 ( 0.301 0.000 -0.888) 0.938 7.960 ( -3.536 0.000 -1.645) 3.899 8.018 ( 0.888 0.000 -5.718) 5.787 8.037 ( -0.781 0.000 -10.159) 10.189 8.249 ( -0.541 0.000 12.282) 12.294 8.269 ( -5.017 0.000 8.711) 10.053 8.390 ( -0.549 0.000 11.076) 11.090 8.707 ( 1.927 0.000 -2.282) 2.987 8.755 ( 6.369 0.000 11.822) 13.428 9.063 ( -4.420 0.000 -5.869) 7.347 9.124 ( -0.886 0.000 -6.634) 6.693 9.215 ( -1.085 0.000 -11.185) 11.237 9.225 ( 0.038 0.000 8.693) 8.693 9.365 ( 7.754 0.000 -8.182) 11.273 9.381 ( 6.618 0.000 -5.900) 8.866 10.059 ( 1.791 0.000 10.308) 10.463 10.179 ( -0.876 0.000 8.085) 8.132 10.198 ( 0.802 0.000 8.078) 8.118 10.363 ( -3.025 0.000 8.602) 9.118 10.426 ( 2.813 0.000 8.568) 9.018 10.609 ( -0.804 0.000 -11.020) 11.049 10.714 ( -5.050 0.000 -6.919) 8.566 10.716 ( -2.925 0.000 15.293) 15.571 10.994 ( 0.410 0.000 -8.023) 8.034 11.034 ( 1.738 0.000 -8.964) 9.131 11.373 ( 3.852 0.000 -8.847) 9.649 11.481 ( -0.170 0.000 14.727) 14.728 11.696 ( 0.385 0.000 8.576) 8.585 11.757 ( 4.932 0.000 3.337) 5.954 12.045 ( -4.744 0.000 -2.946) 5.584 12.104 ( -0.362 0.000 -8.320) 8.328 12.854 ( 5.245 0.000 -17.386) 18.160 13.269 ( 0.307 0.000 -9.012) 9.017 13.443 ( -2.088 0.000 -6.930) 7.238 13.471 ( 1.363 0.000 -4.567) 4.766 13.472 ( 1.112 0.000 -4.117) 4.265 13.798 ( -18.838 0.000 7.110) 20.135 ======================= Grid point 52 (15/30) ======================= q-point: ( 0.40 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 10.866 0.000 6.392) 12.606 1.118 ( 6.706 0.000 8.305) 10.675 1.282 ( -4.086 0.000 2.363) 4.720 1.430 ( -11.842 0.000 4.153) 12.549 1.832 ( 5.315 0.000 -1.031) 5.414 1.900 ( 4.027 0.000 -6.564) 7.701 2.010 ( 5.906 0.000 -1.446) 6.080 2.064 ( 7.544 0.000 10.440) 12.880 2.115 ( 0.584 0.000 -5.713) 5.742 2.124 ( -1.253 0.000 -4.994) 5.149 2.177 ( 2.090 0.000 -8.262) 8.523 2.226 ( -2.841 0.000 -4.277) 5.135 2.354 ( -1.793 0.000 -1.126) 2.118 2.378 ( -2.440 0.000 -1.446) 2.836 2.389 ( -0.292 0.000 1.563) 1.590 2.445 ( -2.494 0.000 -0.295) 2.511 2.483 ( 3.063 0.000 2.896) 4.215 2.544 ( -2.338 0.000 1.096) 2.582 2.720 ( 5.377 0.000 -1.846) 5.685 2.788 ( 1.860 0.000 -1.588) 2.446 2.904 ( 3.243 0.000 3.320) 4.641 2.913 ( 8.658 0.000 4.081) 9.571 3.237 ( -2.029 0.000 5.806) 6.150 3.305 ( -8.121 0.000 -0.507) 8.136 3.396 ( -3.429 0.000 6.713) 7.538 3.450 ( -3.495 0.000 14.008) 14.437 3.588 ( -3.262 0.000 5.411) 6.319 3.706 ( -12.441 0.000 1.732) 12.561 4.083 ( 8.714 0.000 15.087) 17.423 4.210 ( -1.057 0.000 7.062) 7.141 4.228 ( 2.251 0.000 3.020) 3.767 4.283 ( -2.368 0.000 3.952) 4.607 4.332 ( 0.392 0.000 4.892) 4.908 4.406 ( -7.096 0.000 5.817) 9.175 4.545 ( 2.657 0.000 5.731) 6.317 4.559 ( 4.517 0.000 -1.750) 4.844 4.617 ( -4.233 0.000 6.309) 7.597 4.642 ( -3.670 0.000 -4.664) 5.935 4.755 ( 10.849 0.000 -3.195) 11.309 4.864 ( 3.744 0.000 1.971) 4.232 5.025 ( 0.381 0.000 10.341) 10.348 5.089 ( -6.777 0.000 -0.357) 6.787 5.312 ( 1.233 0.000 6.552) 6.667 5.355 ( -2.156 0.000 5.234) 5.661 5.399 ( 3.226 0.000 -4.670) 5.676 5.555 ( -10.048 0.000 -5.494) 11.452 5.974 ( 5.807 0.000 0.412) 5.821 6.064 ( -3.062 0.000 1.674) 3.490 6.163 ( 7.269 0.000 7.053) 10.129 6.244 ( 3.926 0.000 1.709) 4.281 6.353 ( -6.038 0.000 0.580) 6.066 6.393 ( -5.685 0.000 3.596) 6.727 6.523 ( 7.369 0.000 -5.694) 9.313 6.636 ( -2.389 0.000 -4.147) 4.786 6.833 ( 4.065 0.000 12.025) 12.693 6.925 ( -4.948 0.000 10.775) 11.857 7.155 ( 1.456 0.000 -3.497) 3.788 7.168 ( -1.089 0.000 -0.300) 1.129 7.171 ( 0.735 0.000 5.625) 5.673 7.218 ( 2.203 0.000 -4.366) 4.890 7.221 ( -2.871 0.000 4.991) 5.758 7.255 ( -1.402 0.000 -4.876) 5.073 7.642 ( 13.290 0.000 5.867) 14.527 7.828 ( 1.340 0.000 -1.108) 1.739 7.832 ( 0.655 0.000 1.203) 1.370 7.861 ( -6.920 0.000 2.461) 7.344 7.887 ( 4.802 0.000 -4.856) 6.829 7.995 ( -4.431 0.000 -0.485) 4.458 8.036 ( 0.918 0.000 -9.417) 9.461 8.080 ( -5.229 0.000 -7.674) 9.286 8.334 ( 2.931 0.000 10.839) 11.228 8.375 ( -1.114 0.000 10.289) 10.349 8.759 ( 3.010 0.000 -1.214) 3.245 8.817 ( -1.340 0.000 3.700) 3.935 9.053 ( 3.753 0.000 2.322) 4.413 9.121 ( -0.604 0.000 -3.602) 3.652 9.188 ( -1.273 0.000 -9.628) 9.712 9.191 ( -2.349 0.000 3.784) 4.454 9.495 ( 3.784 0.000 -7.949) 8.804 9.499 ( 3.411 0.000 -7.957) 8.657 10.110 ( 2.610 0.000 9.731) 10.075 10.153 ( -1.575 0.000 8.609) 8.752 10.223 ( 1.948 0.000 8.060) 8.292 10.286 ( -3.824 0.000 8.528) 9.346 10.510 ( 4.965 0.000 8.190) 9.577 10.591 ( -1.187 0.000 -8.814) 8.893 10.633 ( -2.454 0.000 -6.085) 6.561 10.636 ( -3.838 0.000 11.916) 12.519 11.010 ( 1.115 0.000 -8.911) 8.980 11.036 ( -1.093 0.000 -9.414) 9.477 11.460 ( 3.366 0.000 -3.479) 4.841 11.487 ( 0.287 0.000 9.303) 9.308 11.709 ( 1.659 0.000 6.214) 6.432 11.782 ( -3.750 0.000 -6.190) 7.237 12.015 ( 3.082 0.000 9.121) 9.627 12.082 ( -2.130 0.000 -1.353) 2.523 13.020 ( 10.960 0.000 -12.113) 16.336 13.259 ( -5.326 0.000 -7.866) 9.499 13.389 ( -2.752 0.000 -7.408) 7.902 13.396 ( -9.266 0.000 -0.725) 9.295 13.500 ( 1.108 0.000 -4.198) 4.342 13.516 ( -1.297 0.000 -3.436) 3.672 ======================= Grid point 56 (16/30) ======================= q-point: ( 0.20 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 5.127 5.127 7.435) 10.385 0.989 ( 7.981 7.981 12.782) 17.052 1.299 ( -5.223 -5.223 -4.851) 8.838 1.622 ( -5.574 -5.574 -2.575) 8.292 1.778 ( 3.879 3.879 1.265) 5.630 1.785 ( 10.768 10.768 -0.969) 15.259 1.932 ( 8.552 8.552 21.243) 24.445 1.982 ( -2.758 -2.758 -6.591) 7.659 2.043 ( -3.332 -3.332 4.905) 6.801 2.144 ( -1.097 -1.097 -4.960) 5.197 2.153 ( -0.090 -0.090 -10.216) 10.216 2.283 ( 0.890 0.890 -1.452) 1.922 2.344 ( -3.289 -3.289 -3.222) 5.658 2.352 ( -0.410 -0.410 0.354) 0.679 2.432 ( -1.880 -1.880 -6.438) 6.966 2.446 ( 2.823 2.823 -4.285) 5.856 2.467 ( 2.523 2.523 0.728) 3.641 2.568 ( 3.330 3.330 -0.432) 4.729 2.651 ( 3.203 3.203 -4.412) 6.323 2.771 ( 5.485 5.485 -1.455) 7.892 2.816 ( 5.927 5.927 -2.262) 8.682 2.924 ( -2.706 -2.706 13.209) 13.752 3.261 ( -1.179 -1.179 10.546) 10.677 3.368 ( 1.372 1.372 11.397) 11.561 3.460 ( -0.692 -0.692 13.140) 13.176 3.539 ( -6.378 -6.378 -4.933) 10.280 3.699 ( -13.925 -13.925 2.164) 19.812 3.830 ( -3.583 -3.583 5.219) 7.274 3.973 ( 2.640 2.640 9.920) 10.599 4.202 ( 0.419 0.419 -0.709) 0.924 4.234 ( -2.569 -2.569 4.120) 5.493 4.287 ( -3.792 -3.792 7.100) 8.897 4.317 ( -3.643 -3.643 6.336) 8.166 4.385 ( 2.735 2.735 6.125) 7.244 4.543 ( -3.241 -3.241 4.892) 6.704 4.600 ( 6.148 6.148 1.016) 8.753 4.602 ( 4.792 4.792 2.177) 7.117 4.663 ( -2.758 -2.758 4.368) 5.856 4.731 ( 5.251 5.251 2.840) 7.951 4.917 ( 4.251 4.251 -6.321) 8.724 4.977 ( -2.038 -2.038 11.839) 12.184 5.161 ( -0.736 -0.736 -3.813) 3.953 5.317 ( -1.390 -1.390 6.948) 7.220 5.317 ( -1.111 -1.111 2.826) 3.233 5.370 ( -2.406 -2.406 0.323) 3.418 5.757 ( -5.121 -5.121 -6.309) 9.605 5.793 ( 2.529 2.529 -4.513) 5.758 6.054 ( 1.807 1.807 6.986) 7.439 6.142 ( 3.581 3.581 5.414) 7.413 6.165 ( -1.748 -1.748 -1.571) 2.929 6.386 ( 3.636 3.636 -3.602) 6.278 6.462 ( -1.016 -1.016 -1.742) 2.259 6.497 ( -2.867 -2.867 2.349) 4.686 6.646 ( 1.010 1.010 0.867) 1.671 6.765 ( 1.794 1.794 12.009) 12.274 7.001 ( -2.805 -2.805 8.607) 9.477 7.123 ( 3.157 3.157 -1.118) 4.602 7.127 ( -2.397 -2.397 2.543) 4.238 7.134 ( -2.251 -2.251 4.393) 5.425 7.207 ( -0.800 -0.800 -2.901) 3.114 7.299 ( 0.914 0.914 -1.697) 2.133 7.304 ( 0.557 0.557 -3.736) 3.818 7.438 ( 7.403 7.403 7.222) 12.719 7.789 ( 2.581 2.581 -3.897) 5.340 7.831 ( 0.342 0.342 -0.198) 0.523 7.836 ( 2.736 2.736 -1.621) 4.195 7.980 ( -0.875 -0.875 -4.013) 4.199 7.987 ( -0.869 -0.869 -4.698) 4.856 8.028 ( -0.688 -0.688 -7.401) 7.465 8.164 ( -6.177 -6.177 3.922) 9.575 8.297 ( 3.155 3.155 11.527) 12.360 8.429 ( 1.112 1.112 11.071) 11.182 8.699 ( 1.004 1.004 -1.106) 1.800 8.815 ( 3.626 3.626 9.761) 11.026 9.071 ( 0.478 0.478 -5.225) 5.268 9.085 ( -2.167 -2.167 -7.832) 8.411 9.202 ( -2.837 -2.837 0.139) 4.014 9.240 ( 1.891 1.891 -0.688) 2.761 9.369 ( 4.656 4.656 -9.725) 11.745 9.511 ( 6.487 6.487 -7.092) 11.596 10.070 ( 1.166 1.166 9.988) 10.123 10.166 ( -1.175 -1.175 8.206) 8.372 10.213 ( 1.372 1.372 8.204) 8.430 10.389 ( -0.301 -0.301 9.087) 9.097 10.401 ( 0.624 0.624 8.396) 8.442 10.602 ( -0.629 -0.629 -10.939) 10.975 10.681 ( -2.820 -2.820 -7.146) 8.183 10.685 ( -2.866 -2.866 14.643) 15.194 10.981 ( -0.308 -0.308 -7.869) 7.881 11.042 ( -0.314 -0.314 -9.166) 9.177 11.410 ( 3.431 3.431 -8.591) 9.867 11.486 ( 0.859 0.859 13.447) 13.502 11.707 ( 0.484 0.484 3.524) 3.590 11.820 ( 4.860 4.860 11.272) 13.203 11.965 ( -5.536 -5.536 -6.830) 10.390 12.113 ( -0.256 -0.256 -0.928) 0.996 12.882 ( 2.958 2.958 -17.743) 18.229 13.268 ( -0.066 -0.066 -9.523) 9.524 13.421 ( -2.158 -2.158 -7.319) 7.930 13.476 ( -1.027 -1.027 -3.063) 3.390 13.486 ( 1.368 1.368 -3.689) 4.165 13.639 ( -11.839 -11.839 4.850) 17.431 ======================= Grid point 57 (17/30) ======================= q-point: ( 0.40 0.20 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 8.443 0.096 0.579) 8.463 1.141 ( -0.041 0.820 2.492) 2.624 1.216 ( 3.189 -3.231 1.406) 4.752 1.425 ( -11.713 -1.055 1.132) 11.814 1.843 ( 3.125 1.178 -1.799) 3.793 1.904 ( -2.224 0.007 -4.150) 4.708 1.981 ( 3.760 -6.931 1.342) 7.999 2.052 ( -0.672 -5.803 -0.896) 5.911 2.073 ( 3.973 -1.080 4.753) 6.289 2.152 ( 2.476 3.824 -0.112) 4.557 2.206 ( 6.907 5.811 -4.306) 10.001 2.257 ( -3.512 -3.375 0.112) 4.872 2.270 ( -2.454 1.043 -4.877) 5.558 2.312 ( -2.996 2.329 -3.648) 5.264 2.451 ( 3.646 -0.740 1.582) 4.042 2.524 ( 1.474 5.578 -0.415) 5.784 2.533 ( 1.892 4.748 1.568) 5.346 2.587 ( -1.921 3.231 1.541) 4.063 2.748 ( 6.353 2.984 -3.191) 7.710 2.848 ( -3.116 2.823 3.284) 5.335 2.885 ( 6.153 0.357 3.139) 6.916 2.948 ( 4.261 1.315 0.092) 4.461 3.240 ( -0.928 0.996 7.001) 7.132 3.316 ( -9.761 0.602 -1.618) 9.912 3.390 ( 0.404 0.659 11.130) 11.156 3.440 ( -2.259 -1.089 11.261) 11.537 3.536 ( -0.372 -5.077 3.712) 6.300 3.659 ( -11.407 -4.804 -0.688) 12.396 4.113 ( 8.168 1.727 12.445) 14.986 4.146 ( 0.154 -5.472 -0.559) 5.503 4.197 ( -1.418 -5.602 0.859) 5.842 4.252 ( -2.139 0.262 11.458) 11.659 4.286 ( 0.684 -3.446 6.203) 7.128 4.384 ( -8.154 -1.104 8.014) 11.486 4.477 ( 4.257 0.309 8.676) 9.669 4.577 ( -4.809 1.754 6.772) 8.489 4.731 ( 6.677 10.171 -2.801) 12.485 4.765 ( 6.269 1.282 0.274) 6.405 4.853 ( 2.236 2.089 -0.186) 3.066 4.892 ( -3.443 9.439 -3.865) 10.765 4.982 ( 3.668 -1.051 7.046) 8.013 5.101 ( -5.248 0.430 0.538) 5.293 5.282 ( -0.553 -3.444 5.769) 6.742 5.304 ( -1.384 -4.067 2.597) 5.020 5.383 ( 4.190 -1.534 -1.484) 4.703 5.550 ( -10.610 -1.765 -5.046) 11.881 5.938 ( 8.396 -1.937 -4.390) 9.670 6.063 ( -2.977 1.302 0.835) 3.355 6.170 ( 3.946 0.978 7.484) 8.517 6.243 ( 3.351 0.216 4.312) 5.465 6.341 ( -4.634 -0.607 1.351) 4.865 6.404 ( -5.145 -1.689 2.077) 5.800 6.530 ( 5.739 0.623 -3.309) 6.654 6.631 ( -3.038 -0.152 -1.460) 3.374 6.829 ( 4.007 -0.261 12.063) 12.713 6.918 ( -4.354 -0.727 11.279) 12.112 7.078 ( -1.146 -5.935 5.916) 8.458 7.091 ( -2.003 -5.376 4.512) 7.298 7.175 ( 1.425 1.037 -3.524) 3.940 7.192 ( -0.523 -0.338 -4.648) 4.689 7.305 ( 0.148 3.971 -2.750) 4.832 7.309 ( -0.048 3.133 -2.728) 4.154 7.655 ( 11.234 1.533 6.838) 13.240 7.830 ( -1.039 0.079 3.516) 3.667 7.850 ( 0.775 1.931 -2.700) 3.408 7.871 ( -3.387 0.298 4.461) 5.609 7.900 ( 0.919 -0.004 -3.629) 3.744 7.963 ( -2.923 -1.790 -2.056) 3.997 8.036 ( 1.181 0.175 -9.508) 9.583 8.069 ( -2.489 -0.678 -9.678) 10.016 8.367 ( 3.180 2.843 10.511) 11.344 8.419 ( -1.679 3.097 10.161) 10.755 8.757 ( 4.095 0.320 -0.504) 4.139 8.837 ( -2.356 1.393 4.015) 4.859 9.059 ( 1.553 -1.436 -2.327) 3.144 9.103 ( -0.926 -1.980 -1.320) 2.553 9.166 ( 1.675 0.907 -4.991) 5.342 9.232 ( -2.658 4.448 -2.005) 5.556 9.504 ( 6.617 1.902 -8.580) 11.001 9.585 ( -0.211 4.302 -8.084) 9.160 10.105 ( 1.824 -0.079 9.236) 9.415 10.138 ( -1.414 -1.032 8.446) 8.625 10.254 ( 2.661 2.542 8.635) 9.386 10.323 ( -3.720 3.043 9.035) 10.233 10.485 ( 5.097 -2.208 8.793) 10.401 10.583 ( -2.494 -0.921 -3.987) 4.792 10.611 ( -2.338 -2.091 6.282) 7.022 10.623 ( -2.181 -1.061 -6.599) 7.031 10.989 ( 1.018 -1.354 -8.481) 8.648 11.018 ( -1.566 -1.545 -9.084) 9.347 11.495 ( 3.639 3.098 -4.332) 6.451 11.516 ( 1.340 2.899 8.733) 9.298 11.712 ( 0.905 0.009 1.654) 1.886 11.792 ( -6.170 0.146 -3.376) 7.035 11.982 ( 5.815 -1.905 11.616) 13.129 12.080 ( -3.105 -0.711 6.602) 7.331 12.993 ( 8.123 -1.922 -13.869) 16.188 13.208 ( -9.875 -5.561 -6.339) 12.985 13.344 ( -1.600 -2.306 -5.440) 6.122 13.379 ( -3.220 -1.438 -8.492) 9.195 13.517 ( 1.277 1.346 -3.577) 4.030 13.534 ( -0.594 1.202 -3.578) 3.821 ======================= Grid point 62 (18/30) ======================= q-point: ( 0.40 0.40 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 1.837 1.837 -9.069) 9.434 1.079 ( -4.146 -4.146 -10.687) 12.190 1.258 ( 4.841 4.841 2.712) 7.363 1.366 ( -4.682 -4.682 -2.086) 6.942 1.858 ( -1.286 -1.286 7.115) 7.344 1.887 ( 2.898 2.898 -2.736) 4.927 1.908 ( -5.167 -5.167 4.327) 8.493 1.952 ( 0.564 0.564 -3.578) 3.666 2.010 ( -1.688 -1.688 4.693) 5.265 2.099 ( -6.115 -6.115 0.629) 8.671 2.261 ( 4.262 4.262 -0.728) 6.071 2.321 ( 0.413 0.413 -1.714) 1.811 2.344 ( 2.783 2.783 -10.194) 10.927 2.374 ( -0.655 -0.655 -8.596) 8.646 2.454 ( 5.676 5.676 11.683) 14.175 2.574 ( -3.262 -3.262 7.784) 9.048 2.647 ( 4.567 4.567 -3.008) 7.125 2.671 ( 3.098 3.098 -4.225) 6.087 2.836 ( 6.745 6.745 0.082) 9.539 2.903 ( 1.155 1.155 3.287) 3.670 2.919 ( 2.820 2.820 5.687) 6.946 2.964 ( 0.893 0.893 -0.010) 1.263 3.274 ( 1.691 1.691 8.272) 8.611 3.329 ( -2.111 -2.111 7.734) 8.291 3.376 ( -1.815 -1.815 -7.325) 7.762 3.418 ( 0.425 0.425 10.037) 10.055 3.435 ( -1.657 -1.657 9.762) 10.039 3.501 ( -9.425 -9.425 -3.393) 13.753 4.027 ( -3.966 -3.966 -1.301) 5.758 4.030 ( -3.773 -3.773 -1.775) 5.623 4.229 ( 4.669 4.669 13.755) 15.258 4.252 ( -0.116 -0.116 9.466) 9.467 4.263 ( 0.676 0.676 9.582) 9.629 4.349 ( -3.621 -3.621 9.268) 10.589 4.518 ( 3.840 3.840 11.913) 13.092 4.600 ( -2.061 -2.061 10.241) 10.648 4.767 ( 1.583 1.583 2.321) 3.225 4.819 ( -2.517 -2.517 3.176) 4.770 4.964 ( 10.204 10.204 -6.083) 15.661 5.028 ( 4.422 4.422 1.888) 6.533 5.083 ( 2.949 2.949 -9.171) 10.075 5.100 ( -1.107 -1.107 0.877) 1.795 5.202 ( -2.611 -2.611 4.284) 5.656 5.209 ( -3.422 -3.422 2.071) 5.263 5.345 ( -0.207 -0.207 1.572) 1.599 5.445 ( -7.329 -7.329 -2.900) 10.762 5.990 ( 6.967 6.967 -6.940) 12.051 6.130 ( 0.211 0.211 -2.046) 2.068 6.158 ( 0.746 0.746 -2.580) 2.788 6.270 ( 1.892 1.892 11.028) 11.348 6.286 ( -5.746 -5.746 -3.007) 8.664 6.323 ( -3.282 -3.282 5.910) 7.515 6.567 ( 3.071 3.071 1.600) 4.629 6.624 ( -1.412 -1.412 2.528) 3.221 6.842 ( 2.268 2.268 11.746) 12.176 6.904 ( -1.033 -1.033 11.267) 11.361 6.956 ( -4.116 -4.116 8.605) 10.388 6.981 ( -4.369 -4.369 7.741) 9.904 7.192 ( 0.379 0.379 -5.090) 5.118 7.193 ( 0.236 0.236 -4.228) 4.242 7.359 ( 1.754 1.754 -3.826) 4.560 7.367 ( 1.319 1.319 -4.875) 5.219 7.717 ( 4.353 4.353 8.047) 10.132 7.815 ( -4.101 -4.101 7.927) 9.822 7.844 ( 0.449 0.449 3.362) 3.421 7.867 ( -0.947 -0.947 3.107) 3.383 7.917 ( 2.190 2.190 -6.406) 7.116 7.949 ( -0.674 -0.674 -6.126) 6.200 8.046 ( 0.636 0.636 -10.121) 10.161 8.057 ( -0.465 -0.465 -10.500) 10.520 8.431 ( 2.747 2.747 10.066) 10.789 8.461 ( 0.308 0.308 10.119) 10.129 8.790 ( 2.863 2.863 1.579) 4.346 8.846 ( -1.327 -1.327 5.113) 5.446 9.014 ( -1.034 -1.034 -8.250) 8.379 9.039 ( -2.919 -2.919 -4.438) 6.061 9.257 ( 5.467 5.467 -2.743) 8.203 9.316 ( 1.267 1.267 -1.691) 2.464 9.547 ( 2.871 2.871 -9.218) 10.073 9.615 ( -1.886 -1.886 -8.719) 9.118 10.113 ( 0.639 0.639 8.660) 8.707 10.123 ( -0.415 -0.415 8.352) 8.373 10.319 ( 3.550 3.550 9.543) 10.783 10.378 ( -0.190 -0.190 10.040) 10.044 10.449 ( 1.207 1.207 9.952) 10.097 10.528 ( -4.235 -4.235 12.045) 13.452 10.584 ( -0.117 -0.117 -10.400) 10.401 10.597 ( -1.180 -1.180 -9.013) 9.166 10.973 ( -0.058 -0.058 -8.161) 8.161 10.986 ( -1.233 -1.233 -8.531) 8.707 11.575 ( 3.970 3.970 -3.520) 6.626 11.594 ( 3.427 3.427 7.657) 9.062 11.697 ( -0.866 -0.866 -6.950) 7.057 11.748 ( -4.158 -4.158 -3.733) 6.965 11.986 ( 2.347 2.347 22.280) 22.526 12.045 ( -2.590 -2.590 18.583) 18.941 12.978 ( 1.299 1.299 -15.619) 15.726 13.063 ( -6.594 -6.594 -10.692) 14.187 13.326 ( 0.303 0.303 -9.287) 9.297 13.346 ( -1.476 -1.476 -9.783) 10.003 13.544 ( 0.981 0.981 -3.295) 3.575 13.551 ( 0.294 0.294 -3.461) 3.486 ======================= Grid point 75 (19/30) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.966 ( 0.000 0.000 7.575) 7.575 0.966 ( -0.000 0.000 7.575) 7.575 1.365 ( 0.000 0.000 -0.151) 0.151 1.365 ( -0.000 0.000 -0.151) 0.151 1.712 ( 0.000 0.000 -1.194) 1.194 1.794 ( 0.000 0.000 7.946) 7.946 1.923 ( 0.000 0.000 -5.121) 5.121 1.923 ( -0.000 0.000 -5.121) 5.121 1.939 ( 0.000 0.000 -9.918) 9.918 2.206 ( 0.000 0.000 -8.203) 8.203 2.241 ( 0.000 0.000 -6.035) 6.035 2.283 ( 0.000 0.000 1.590) 1.590 2.283 ( 0.000 0.000 1.590) 1.590 2.312 ( 0.000 0.000 13.545) 13.545 2.317 ( 0.000 0.000 -9.622) 9.622 2.317 ( 0.000 0.000 -9.622) 9.622 2.425 ( 0.000 0.000 -5.614) 5.614 2.481 ( 0.000 0.000 -2.608) 2.608 2.481 ( -0.000 -0.000 -2.608) 2.608 2.560 ( 0.000 0.000 16.520) 16.520 2.902 ( -0.000 -0.000 16.872) 16.872 3.273 ( 0.000 0.000 11.403) 11.403 3.543 ( 0.000 0.000 9.490) 9.490 3.543 ( 0.000 0.000 9.490) 9.490 3.659 ( 0.000 0.000 11.289) 11.289 3.839 ( 0.000 0.000 -3.571) 3.571 3.956 ( -0.000 0.000 -1.802) 1.802 3.956 ( 0.000 0.000 -1.802) 1.802 4.018 ( 0.000 -0.000 -3.157) 3.157 4.143 ( 0.000 0.000 15.124) 15.124 4.210 ( -0.000 -0.000 -14.789) 14.789 4.434 ( 0.000 0.000 1.977) 1.977 4.434 ( -0.000 0.000 1.977) 1.977 4.548 ( 0.000 0.000 7.363) 7.363 4.611 ( 0.000 0.000 1.800) 1.800 4.611 ( -0.000 -0.000 1.800) 1.800 4.648 ( 0.000 0.000 -5.846) 5.846 4.715 ( -0.000 -0.000 10.538) 10.538 4.715 ( 0.000 0.000 10.538) 10.538 4.939 ( -0.000 -0.000 3.514) 3.514 5.033 ( 0.000 -0.000 -7.209) 7.209 5.318 ( 0.000 0.000 14.410) 14.410 5.383 ( -0.000 0.000 4.609) 4.609 5.383 ( -0.000 -0.000 4.609) 4.609 5.574 ( -0.000 -0.000 1.087) 1.087 5.574 ( 0.000 0.000 1.087) 1.087 5.654 ( 0.000 0.000 -2.368) 2.368 6.018 ( 0.000 0.000 -9.763) 9.763 6.018 ( 0.000 0.000 -9.763) 9.763 6.236 ( 0.000 0.000 -0.623) 0.623 6.333 ( 0.000 0.000 -1.989) 1.989 6.388 ( 0.000 0.000 17.522) 17.522 6.644 ( -0.000 0.000 0.731) 0.731 6.644 ( 0.000 0.000 0.731) 0.731 6.989 ( 0.000 0.000 -7.570) 7.570 7.004 ( -0.000 -0.000 15.624) 15.624 7.065 ( 0.000 0.000 7.758) 7.758 7.209 ( 0.000 0.000 -4.416) 4.416 7.252 ( 0.000 0.000 2.511) 2.511 7.252 ( -0.000 0.000 2.511) 2.511 7.382 ( -0.000 -0.000 13.386) 13.386 7.432 ( 0.000 -0.000 6.488) 6.488 7.432 ( 0.000 0.000 6.488) 6.488 7.641 ( 0.000 0.000 -3.760) 3.760 7.641 ( 0.000 0.000 -3.760) 3.760 7.757 ( 0.000 0.000 -16.130) 16.130 7.815 ( 0.000 0.000 -0.584) 0.584 7.916 ( 0.000 -0.000 -5.302) 5.302 7.916 ( -0.000 0.000 -5.302) 5.302 8.515 ( 0.000 0.000 15.263) 15.263 8.603 ( 0.000 0.000 -5.645) 5.645 8.624 ( 0.000 0.000 10.515) 10.515 8.624 ( 0.000 0.000 10.515) 10.515 8.888 ( 0.000 0.000 10.750) 10.750 8.959 ( 0.000 0.000 -13.641) 13.641 9.069 ( -0.000 -0.000 -6.685) 6.685 9.087 ( -0.000 0.000 -3.842) 3.842 9.087 ( 0.000 0.000 -3.842) 3.842 9.088 ( 0.000 0.000 -3.641) 3.641 9.489 ( -0.000 -0.000 11.640) 11.640 10.277 ( 0.000 0.000 13.414) 13.414 10.348 ( -0.000 0.000 8.277) 8.277 10.348 ( 0.000 0.000 8.277) 8.277 10.361 ( -0.000 0.000 -14.639) 14.639 10.599 ( 0.000 0.000 11.773) 11.773 10.599 ( 0.000 0.000 11.773) 11.773 10.627 ( -0.000 0.000 -9.053) 9.053 10.844 ( 0.000 0.000 -7.052) 7.052 10.844 ( 0.000 0.000 -7.052) 7.052 11.099 ( -0.000 -0.000 19.877) 19.877 11.118 ( -0.000 -0.000 -12.462) 12.462 11.643 ( 0.000 -0.000 -11.820) 11.820 11.643 ( 0.000 0.000 -11.820) 11.820 11.778 ( 0.000 0.000 12.485) 12.485 12.053 ( -0.000 0.000 3.984) 3.984 12.053 ( 0.000 0.000 3.984) 3.984 12.410 ( 0.000 0.000 -21.772) 21.772 13.110 ( 0.000 0.000 -7.099) 7.099 13.333 ( 0.000 0.000 -6.295) 6.295 13.367 ( 0.000 0.000 -4.233) 4.233 13.367 ( 0.000 0.000 -4.233) 4.233 14.109 ( 0.000 0.000 3.160) 3.160 ======================= Grid point 76 (20/30) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 3.256 0.000 7.294) 7.987 1.108 ( 11.016 0.000 7.311) 13.221 1.333 ( -3.170 0.000 -0.901) 3.296 1.539 ( 14.230 0.000 -0.678) 14.246 1.651 ( -5.110 0.000 -0.708) 5.159 1.805 ( 0.799 0.000 4.383) 4.455 1.929 ( 0.085 0.000 -5.776) 5.776 1.942 ( 0.640 0.000 -8.076) 8.101 1.974 ( 3.528 0.000 -3.684) 5.101 2.117 ( -3.518 0.000 -2.896) 4.556 2.157 ( -5.786 0.000 -0.619) 5.819 2.270 ( 2.038 0.000 -1.993) 2.851 2.295 ( 0.342 0.000 -2.615) 2.638 2.296 ( 0.400 0.000 -3.869) 3.890 2.389 ( 3.009 0.000 -7.785) 8.346 2.456 ( -0.478 0.000 -0.887) 1.007 2.459 ( 4.015 0.000 -3.131) 5.092 2.489 ( 4.379 0.000 0.885) 4.467 2.518 ( 3.151 0.000 -4.812) 5.752 2.601 ( 5.705 0.000 15.375) 16.399 2.940 ( 3.839 0.000 14.447) 14.949 3.214 ( -5.357 0.000 11.088) 12.314 3.479 ( -4.494 0.000 8.814) 9.893 3.507 ( -16.694 0.000 -3.601) 17.078 3.565 ( 1.126 0.000 8.732) 8.805 3.705 ( 2.219 0.000 11.104) 11.324 3.877 ( -15.862 0.000 -4.150) 16.396 3.938 ( -3.860 0.000 -0.731) 3.929 4.100 ( 2.348 0.000 -6.512) 6.923 4.199 ( 5.430 0.000 13.654) 14.694 4.279 ( 14.533 0.000 -0.405) 14.539 4.330 ( -6.976 0.000 2.165) 7.304 4.475 ( -3.394 0.000 5.409) 6.386 4.476 ( 1.036 0.000 1.479) 1.806 4.592 ( -3.665 0.000 -3.755) 5.247 4.596 ( -1.030 0.000 0.838) 1.328 4.686 ( 2.243 0.000 6.601) 6.971 4.730 ( 0.059 0.000 10.730) 10.730 4.778 ( 5.887 0.000 4.293) 7.286 4.849 ( -7.123 0.000 4.272) 8.306 5.063 ( 2.638 0.000 -5.091) 5.734 5.284 ( -2.049 0.000 12.947) 13.108 5.402 ( -6.487 0.000 -1.489) 6.656 5.433 ( -0.758 0.000 5.905) 5.954 5.471 ( 2.743 0.000 6.230) 6.807 5.602 ( -1.668 0.000 -4.311) 4.623 5.750 ( 7.045 0.000 -3.384) 7.816 5.940 ( 1.071 0.000 -8.333) 8.402 6.158 ( 10.147 0.000 -7.378) 12.545 6.228 ( -1.496 0.000 -0.188) 1.508 6.378 ( -0.746 0.000 15.516) 15.534 6.408 ( 3.429 0.000 -1.286) 3.662 6.605 ( -3.580 0.000 2.150) 4.176 6.622 ( -1.627 0.000 0.120) 1.631 7.026 ( 2.498 0.000 -7.180) 7.602 7.027 ( 2.108 0.000 14.420) 14.573 7.087 ( 1.497 0.000 5.301) 5.508 7.146 ( -4.284 0.000 -4.584) 6.274 7.247 ( -0.927 0.000 1.382) 1.665 7.254 ( 0.785 0.000 4.039) 4.114 7.320 ( -4.671 0.000 11.114) 12.055 7.423 ( -1.267 0.000 7.420) 7.527 7.517 ( 8.337 0.000 7.065) 10.928 7.685 ( 3.395 0.000 -4.354) 5.521 7.689 ( 3.760 0.000 -4.449) 5.825 7.781 ( 2.056 0.000 -13.855) 14.007 7.826 ( 0.825 0.000 -0.191) 0.847 7.897 ( -1.631 0.000 -4.676) 4.952 7.909 ( -0.553 0.000 -5.455) 5.483 8.437 ( -12.606 0.000 8.135) 15.003 8.542 ( 0.649 0.000 14.570) 14.585 8.567 ( -1.156 0.000 2.770) 3.002 8.683 ( 3.121 0.000 3.321) 4.557 8.889 ( -3.445 0.000 -3.329) 4.791 8.978 ( 1.588 0.000 -8.388) 8.537 8.991 ( -2.220 0.000 -6.533) 6.900 9.082 ( 4.888 0.000 9.030) 10.268 9.225 ( 7.519 0.000 -6.206) 9.749 9.226 ( 7.427 0.000 -5.591) 9.296 9.469 ( -2.152 0.000 11.620) 11.818 10.285 ( 0.935 0.000 12.187) 12.223 10.340 ( -0.682 0.000 8.049) 8.077 10.358 ( -0.189 0.000 -13.819) 13.821 10.366 ( 1.456 0.000 9.219) 9.333 10.507 ( -5.421 0.000 -5.681) 7.852 10.568 ( -2.797 0.000 12.040) 12.360 10.690 ( 3.856 0.000 10.349) 11.044 10.839 ( -0.359 0.000 -7.635) 7.644 10.861 ( 0.735 0.000 -8.847) 8.877 11.051 ( -4.282 0.000 18.913) 19.392 11.162 ( 4.137 0.000 -12.530) 13.195 11.590 ( -5.952 0.000 -12.248) 13.618 11.699 ( 5.214 0.000 -11.491) 12.619 11.758 ( 1.045 0.000 8.963) 9.023 12.019 ( -3.111 0.000 3.470) 4.661 12.094 ( -0.063 0.000 0.965) 0.967 12.521 ( 12.210 0.000 -13.546) 18.237 13.107 ( 0.073 0.000 -7.242) 7.242 13.299 ( -2.733 0.000 -7.000) 7.514 13.391 ( 1.726 0.000 -3.916) 4.279 13.391 ( 1.683 0.000 -3.781) 4.139 13.914 ( -17.411 0.000 4.701) 18.034 ======================= Grid point 77 (21/30) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( 6.092 0.000 3.637) 7.095 1.232 ( -5.715 0.000 1.561) 5.924 1.333 ( 9.147 0.000 4.465) 10.179 1.505 ( -7.591 0.000 3.024) 8.171 1.785 ( 4.096 0.000 -4.485) 6.073 1.810 ( -0.318 0.000 -1.059) 1.105 1.947 ( 2.546 0.000 -7.616) 8.031 2.014 ( -1.867 0.000 -3.460) 3.931 2.024 ( 8.490 0.000 0.952) 8.543 2.067 ( -0.918 0.000 -4.805) 4.892 2.090 ( 0.251 0.000 -2.485) 2.497 2.216 ( -6.320 0.000 -0.059) 6.321 2.327 ( 2.759 0.000 -1.818) 3.304 2.354 ( 2.346 0.000 -2.603) 3.504 2.417 ( 0.193 0.000 -1.702) 1.713 2.428 ( -1.928 0.000 2.204) 2.928 2.525 ( 0.967 0.000 0.020) 0.967 2.531 ( 1.186 0.000 -2.426) 2.700 2.654 ( 11.292 0.000 -8.751) 14.286 2.782 ( 7.267 0.000 8.752) 11.376 3.017 ( -3.332 0.000 2.431) 4.124 3.067 ( -8.096 0.000 9.296) 12.327 3.231 ( -1.083 0.000 0.785) 1.337 3.372 ( -6.362 0.000 7.463) 9.807 3.571 ( -0.158 0.000 4.349) 4.351 3.689 ( 0.095 0.000 6.753) 6.754 3.701 ( -6.677 0.000 9.587) 11.683 3.740 ( -8.012 0.000 2.696) 8.454 4.198 ( 5.173 0.000 -3.388) 6.184 4.259 ( -0.722 0.000 0.830) 1.100 4.359 ( 8.161 0.000 11.338) 13.969 4.410 ( -0.462 0.000 5.261) 5.282 4.429 ( -0.913 0.000 5.150) 5.231 4.502 ( -1.651 0.000 0.479) 1.719 4.533 ( -0.514 0.000 -3.261) 3.301 4.604 ( -4.089 0.000 6.889) 8.011 4.697 ( 5.111 0.000 -1.530) 5.335 4.721 ( 1.421 0.000 8.466) 8.584 4.753 ( -1.259 0.000 7.154) 7.264 4.845 ( -2.567 0.000 -3.076) 4.007 5.124 ( 3.375 0.000 3.294) 4.716 5.219 ( -4.570 0.000 8.588) 9.728 5.312 ( 2.452 0.000 -4.143) 4.814 5.440 ( -6.648 0.000 -1.300) 6.773 5.455 ( 0.749 0.000 7.859) 7.894 5.485 ( -3.443 0.000 3.522) 4.926 5.919 ( 7.993 0.000 -4.554) 9.199 6.027 ( -0.271 0.000 -4.866) 4.874 6.242 ( 5.023 0.000 -1.760) 5.323 6.319 ( 1.136 0.000 0.899) 1.449 6.394 ( 4.292 0.000 4.174) 5.987 6.421 ( -0.609 0.000 5.799) 5.831 6.514 ( -3.471 0.000 2.896) 4.521 6.568 ( -4.345 0.000 -2.620) 5.074 7.046 ( 0.119 0.000 -3.202) 3.205 7.063 ( -1.179 0.000 1.905) 2.240 7.095 ( 2.151 0.000 5.255) 5.678 7.130 ( 1.322 0.000 2.168) 2.539 7.219 ( -1.543 0.000 0.728) 1.706 7.220 ( -3.263 0.000 7.394) 8.082 7.301 ( 3.124 0.000 7.535) 8.157 7.374 ( -3.306 0.000 7.777) 8.450 7.740 ( 5.321 0.000 -0.158) 5.323 7.755 ( 1.747 0.000 -4.544) 4.868 7.770 ( 9.013 0.000 -4.859) 10.239 7.828 ( 1.906 0.000 -10.937) 11.102 7.842 ( 0.796 0.000 -0.553) 0.970 7.861 ( -1.533 0.000 -2.427) 2.870 7.906 ( 1.797 0.000 -1.744) 2.504 8.135 ( -15.256 0.000 6.640) 16.639 8.556 ( 0.227 0.000 9.658) 9.661 8.556 ( -0.072 0.000 5.445) 5.446 8.745 ( 3.002 0.000 2.358) 3.817 8.813 ( -3.518 0.000 -0.439) 3.546 8.973 ( 0.015 0.000 -8.374) 8.374 8.979 ( -0.428 0.000 -10.243) 10.252 9.234 ( 8.002 0.000 11.395) 13.924 9.348 ( 2.901 0.000 -7.204) 7.766 9.352 ( 3.638 0.000 -5.658) 6.727 9.388 ( -5.216 0.000 12.551) 13.592 10.310 ( 1.052 0.000 9.777) 9.834 10.325 ( -0.661 0.000 8.827) 8.852 10.363 ( 0.940 0.000 -12.866) 12.900 10.407 ( -1.543 0.000 -4.164) 4.441 10.412 ( 1.049 0.000 5.385) 5.486 10.492 ( -4.228 0.000 12.290) 12.997 10.790 ( 5.340 0.000 12.509) 13.601 10.835 ( -0.032 0.000 -7.966) 7.966 10.862 ( -0.049 0.000 -6.620) 6.620 10.938 ( -6.069 0.000 16.524) 17.603 11.279 ( 6.804 0.000 -12.514) 14.244 11.435 ( -7.932 0.000 -12.026) 14.406 11.819 ( 3.875 0.000 7.517) 8.457 11.833 ( 5.997 0.000 -4.242) 7.346 11.943 ( -2.813 0.000 -2.731) 3.921 12.017 ( -6.104 0.000 -9.798) 11.544 12.893 ( 21.154 0.000 0.061) 21.154 13.120 ( 0.490 0.000 -6.326) 6.345 13.238 ( -2.026 0.000 -7.463) 7.733 13.403 ( -5.469 0.000 -0.981) 5.557 13.423 ( 1.155 0.000 -3.591) 3.772 13.482 ( -16.878 0.000 1.478) 16.943 ======================= Grid point 81 (22/30) ======================= q-point: ( 0.20 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( -2.049 -2.049 0.245) 2.908 1.223 ( -6.851 -6.851 -1.844) 9.863 1.225 ( 6.638 6.638 10.800) 14.309 1.591 ( -5.293 -5.293 -0.695) 7.517 1.751 ( 14.272 14.272 -0.672) 20.195 1.790 ( -0.776 -0.776 -0.520) 1.214 1.882 ( -1.591 -1.591 -4.907) 5.398 1.990 ( 4.086 4.086 -3.268) 6.639 2.018 ( -0.554 -0.554 -3.954) 4.030 2.082 ( -0.896 -0.896 0.176) 1.280 2.156 ( 0.261 0.261 -2.085) 2.117 2.224 ( -1.820 -1.820 -4.704) 5.362 2.279 ( -0.956 -0.956 -6.171) 6.317 2.336 ( 0.321 0.321 -0.102) 0.465 2.368 ( 0.407 0.407 -4.790) 4.824 2.469 ( 3.581 3.581 4.153) 6.550 2.503 ( 1.594 1.594 1.382) 2.643 2.544 ( 4.307 4.307 -1.833) 6.360 2.562 ( 3.356 3.356 -3.597) 5.956 2.693 ( 7.196 7.196 4.834) 11.266 2.969 ( 2.883 2.883 12.779) 13.413 3.164 ( -4.548 -4.548 10.548) 12.355 3.438 ( -7.626 -7.626 -4.491) 11.683 3.461 ( -1.800 -1.800 9.089) 9.438 3.576 ( 0.998 0.998 8.731) 8.845 3.667 ( -8.657 -8.657 1.465) 12.331 3.718 ( -3.144 -3.144 6.210) 7.637 3.836 ( -6.769 -6.769 -1.561) 9.700 4.141 ( -0.561 -0.561 -2.579) 2.698 4.253 ( 5.013 5.013 12.325) 14.218 4.285 ( -6.325 -6.325 1.187) 9.023 4.391 ( 0.498 0.498 2.324) 2.429 4.396 ( 3.692 3.692 3.134) 6.090 4.480 ( 4.719 4.719 2.067) 6.986 4.578 ( -0.870 -0.870 1.796) 2.177 4.699 ( 1.217 1.217 -1.395) 2.215 4.706 ( 1.998 1.998 8.703) 9.151 4.756 ( -0.147 -0.147 9.756) 9.758 4.784 ( 2.983 2.983 2.255) 4.784 4.849 ( 0.109 0.109 0.211) 0.262 5.069 ( 0.428 0.428 -3.038) 3.098 5.209 ( -3.402 -3.402 7.103) 8.579 5.336 ( -3.297 -3.297 2.913) 5.498 5.441 ( 0.109 0.109 5.008) 5.010 5.456 ( -1.828 -1.828 7.067) 7.525 5.648 ( -4.561 -4.561 -4.561) 7.900 5.713 ( 1.342 1.342 -3.800) 4.247 6.010 ( 6.555 6.555 -6.056) 11.073 6.097 ( 0.371 0.371 -4.622) 4.652 6.364 ( 5.961 5.961 0.600) 8.451 6.368 ( -0.305 -0.305 7.663) 7.675 6.431 ( 1.500 1.500 3.094) 3.751 6.515 ( -5.188 -5.188 0.573) 7.359 6.665 ( 0.615 0.615 1.148) 1.441 7.017 ( 0.924 0.924 7.169) 7.288 7.081 ( 2.792 2.792 -0.186) 3.952 7.102 ( -0.067 -0.067 0.980) 0.985 7.122 ( -0.806 -0.806 0.181) 1.154 7.209 ( -1.721 -1.721 4.858) 5.433 7.247 ( -1.653 -1.653 6.130) 6.560 7.311 ( -1.103 -1.103 5.079) 5.313 7.400 ( -2.107 -2.107 8.456) 8.966 7.573 ( 5.748 5.748 4.292) 9.192 7.666 ( 1.823 1.823 -7.123) 7.576 7.769 ( 3.585 3.585 -2.888) 5.835 7.807 ( 2.183 2.183 -11.499) 11.906 7.838 ( 0.813 0.813 -0.264) 1.180 7.881 ( -1.407 -1.407 -5.827) 6.158 7.908 ( 0.092 0.092 -3.617) 3.619 8.314 ( -9.210 -9.210 8.056) 15.315 8.556 ( 1.503 1.503 12.969) 13.142 8.635 ( 0.722 0.722 -4.209) 4.331 8.647 ( 0.868 0.868 10.558) 10.629 8.904 ( -1.794 -1.794 -10.355) 10.662 8.912 ( -0.477 -0.477 -1.912) 2.028 9.039 ( -0.623 -0.623 -6.606) 6.664 9.128 ( 3.905 3.905 9.876) 11.315 9.201 ( 4.327 4.327 -7.118) 9.387 9.344 ( 5.254 5.254 -3.124) 8.060 9.469 ( -0.232 -0.232 9.249) 9.255 10.283 ( 0.195 0.195 11.205) 11.208 10.334 ( -0.840 -0.840 8.415) 8.498 10.356 ( -0.105 -0.105 -13.583) 13.584 10.391 ( 2.221 2.221 10.442) 10.904 10.454 ( -3.452 -3.452 -6.968) 8.508 10.600 ( 0.070 0.070 12.001) 12.002 10.678 ( 0.868 0.868 11.082) 11.150 10.830 ( -0.519 -0.519 -7.314) 7.351 10.864 ( -0.340 -0.340 -8.988) 9.001 11.006 ( -4.064 -4.064 18.010) 18.905 11.200 ( 3.692 3.692 -12.455) 13.505 11.590 ( -2.415 -2.415 -13.208) 13.642 11.638 ( -1.675 -1.675 -4.343) 4.947 11.843 ( 6.916 6.916 0.108) 9.782 11.936 ( -4.777 -4.777 -0.333) 6.764 12.227 ( 5.507 5.507 10.652) 13.195 12.539 ( 4.915 4.915 -15.309) 16.814 13.099 ( -0.383 -0.383 -7.467) 7.487 13.265 ( -2.743 -2.743 -7.614) 8.546 13.412 ( 1.798 1.798 -3.664) 4.460 13.414 ( 1.333 1.333 -3.151) 3.672 13.745 ( -15.079 -15.079 5.072) 21.920 ======================= Grid point 82 (23/30) ======================= q-point: ( 0.40 0.20 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 3.772 -10.952 -5.249) 12.717 1.075 ( -7.104 -12.253 -5.395) 15.156 1.344 ( 5.022 0.322 8.233) 9.649 1.459 ( -6.352 -3.715 2.742) 7.853 1.801 ( 1.850 0.381 -1.905) 2.683 1.844 ( -1.771 0.996 -2.666) 3.352 1.970 ( 2.816 0.897 -4.116) 5.067 2.024 ( -0.700 1.633 -6.672) 6.904 2.077 ( 3.320 1.003 -1.738) 3.879 2.088 ( 2.716 1.189 -0.801) 3.072 2.131 ( 2.203 3.950 2.167) 5.015 2.211 ( -1.938 1.213 -1.665) 2.828 2.258 ( -0.609 -3.908 -0.130) 3.958 2.294 ( -3.381 1.179 0.677) 3.644 2.451 ( 5.271 2.501 -3.853) 6.992 2.508 ( 0.047 2.935 -1.325) 3.221 2.591 ( 2.266 3.708 1.262) 4.525 2.606 ( 0.956 5.854 -0.626) 5.964 2.673 ( 11.229 3.486 -4.111) 12.455 2.839 ( 4.297 4.658 3.229) 7.113 3.000 ( -4.883 -0.429 4.482) 6.642 3.060 ( -4.886 -0.997 7.141) 8.710 3.257 ( -0.168 2.053 0.244) 2.075 3.395 ( -5.370 1.775 7.462) 9.363 3.533 ( -0.889 -4.514 1.606) 4.872 3.613 ( -2.487 -5.380 5.315) 7.961 3.662 ( -3.866 -5.823 3.117) 7.652 3.697 ( -3.022 -1.670 10.460) 11.015 4.102 ( 0.569 -5.943 -2.286) 6.393 4.169 ( -4.546 -8.837 -0.903) 9.979 4.390 ( 6.847 2.729 10.059) 12.471 4.414 ( 0.786 -0.187 6.665) 6.714 4.440 ( 1.714 2.282 8.179) 8.663 4.534 ( -2.839 2.446 4.214) 5.639 4.629 ( 2.283 3.833 5.393) 6.999 4.651 ( -1.020 5.711 0.826) 5.860 4.735 ( 1.476 3.970 1.516) 4.499 4.780 ( 2.126 3.264 3.400) 5.171 4.794 ( -1.219 5.084 -0.415) 5.245 4.862 ( -1.185 1.177 -1.181) 2.046 5.097 ( 3.891 -1.743 4.239) 6.012 5.191 ( -1.579 -1.964 6.449) 6.924 5.290 ( 0.554 -2.308 -1.572) 2.847 5.376 ( -5.118 -4.734 1.588) 7.150 5.440 ( 0.054 -1.812 5.591) 5.877 5.494 ( -5.863 -0.517 1.616) 6.104 5.844 ( 9.221 -3.639 -4.973) 11.091 6.018 ( -5.844 -0.187 -4.167) 7.180 6.223 ( 8.622 -3.246 -1.067) 9.275 6.362 ( -2.583 -0.343 3.646) 4.481 6.401 ( -2.371 -3.230 2.096) 4.522 6.413 ( -0.795 4.109 0.828) 4.266 6.515 ( 5.416 3.275 2.695) 6.879 6.626 ( -4.238 3.465 1.489) 5.673 7.059 ( 2.247 -0.277 4.309) 4.867 7.079 ( -0.703 1.301 -1.935) 2.435 7.095 ( -0.295 2.253 3.524) 4.193 7.129 ( -1.421 -0.490 6.491) 6.663 7.190 ( 1.347 -0.802 4.600) 4.860 7.231 ( -1.017 -2.913 7.404) 8.022 7.290 ( 0.641 0.551 1.084) 1.375 7.342 ( -3.221 -2.555 6.540) 7.726 7.725 ( 5.022 0.593 -4.788) 6.964 7.758 ( 7.876 -0.460 -5.890) 9.845 7.795 ( -1.750 1.832 -4.743) 5.378 7.845 ( 0.185 0.824 -9.184) 9.222 7.850 ( 0.694 0.018 -1.877) 2.002 7.864 ( 0.045 0.659 -1.272) 1.434 7.926 ( 2.981 1.835 1.255) 3.719 8.094 ( -11.156 -3.229 7.240) 13.686 8.585 ( 1.019 2.597 9.661) 10.056 8.603 ( -1.021 3.914 5.319) 6.682 8.730 ( 4.420 -1.091 1.625) 4.834 8.825 ( -4.398 0.782 -2.786) 5.265 8.939 ( 1.731 -2.427 -7.230) 7.820 8.987 ( -2.851 -1.079 -8.590) 9.115 9.241 ( 5.809 1.894 9.154) 11.006 9.306 ( 1.956 0.549 -3.415) 3.973 9.407 ( 1.920 2.178 3.909) 4.869 9.456 ( -1.313 3.427 -0.831) 3.763 10.294 ( 0.699 -0.676 9.597) 9.647 10.312 ( -1.034 -1.114 9.133) 9.258 10.361 ( 0.728 -0.128 -12.491) 12.512 10.391 ( -2.272 -1.058 -10.448) 10.744 10.452 ( 3.717 3.351 11.724) 12.747 10.540 ( -4.289 3.719 12.039) 13.310 10.760 ( 5.468 -2.829 12.878) 14.274 10.823 ( -0.232 -0.923 -7.277) 7.339 10.848 ( -0.722 -1.169 -7.121) 7.253 10.899 ( -5.656 -3.519 15.751) 17.101 11.309 ( 6.477 2.879 -12.494) 14.365 11.458 ( -7.464 2.099 -12.136) 14.401 11.701 ( 5.142 -5.754 -4.304) 8.836 11.821 ( -5.893 -5.092 -1.897) 8.016 12.018 ( 8.926 9.518 -1.466) 13.130 12.191 ( -6.830 11.814 3.094) 13.992 12.820 ( 19.158 -6.458 -1.921) 20.308 13.094 ( -1.517 -2.488 -5.887) 6.569 13.205 ( -2.272 -2.569 -8.198) 8.887 13.324 ( -16.642 -9.126 2.466) 19.139 13.447 ( 1.268 1.814 -3.396) 4.053 13.466 ( -2.030 0.644 -3.192) 3.837 ======================= Grid point 87 (24/30) ======================= q-point: ( 0.40 0.40 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -4.433 -4.433 -15.544) 16.761 0.826 ( -9.392 -9.392 -14.620) 19.753 1.344 ( 0.321 0.321 6.229) 6.245 1.379 ( -3.192 -3.192 3.583) 5.763 1.834 ( 2.988 2.988 -3.164) 5.279 1.879 ( 1.360 1.360 -3.734) 4.200 1.946 ( -0.408 -0.408 -3.851) 3.894 2.024 ( -0.929 -0.929 7.833) 7.943 2.026 ( -4.688 -4.688 -8.038) 10.419 2.049 ( -2.671 -2.671 2.333) 4.439 2.233 ( 2.999 2.999 1.482) 4.492 2.256 ( 1.691 1.691 0.010) 2.392 2.272 ( 3.481 3.481 0.822) 4.991 2.333 ( -0.073 -0.073 1.267) 1.271 2.526 ( 4.124 4.124 -7.228) 9.288 2.559 ( 1.272 1.272 -5.817) 6.089 2.645 ( 1.866 1.866 3.589) 4.455 2.674 ( 0.000 0.000 1.996) 1.996 2.835 ( 11.215 11.215 -0.375) 15.865 2.948 ( 4.746 4.746 1.164) 6.812 2.992 ( -2.309 -2.309 5.513) 6.407 3.068 ( 0.853 0.853 6.362) 6.476 3.231 ( -2.763 -2.763 -7.050) 8.060 3.381 ( -7.061 -7.061 0.725) 10.012 3.457 ( -0.194 -0.194 6.100) 6.107 3.477 ( -3.185 -3.185 3.405) 5.647 3.600 ( 0.162 0.162 8.104) 8.107 3.644 ( -3.081 -3.081 9.347) 10.313 3.999 ( -3.220 -3.220 -1.499) 4.794 4.009 ( -4.427 -4.427 -0.669) 6.296 4.419 ( 0.756 0.756 7.349) 7.427 4.434 ( -0.019 -0.019 7.472) 7.472 4.483 ( 3.224 3.224 11.506) 12.376 4.543 ( -1.598 -1.598 9.869) 10.125 4.725 ( 4.203 4.203 6.158) 8.559 4.776 ( 3.895 3.895 4.244) 6.954 4.791 ( 0.871 0.871 1.399) 1.864 4.841 ( -0.795 -0.795 0.796) 1.378 4.858 ( 4.886 4.886 -1.775) 7.134 4.920 ( 1.728 1.728 -6.690) 7.122 5.099 ( 2.628 2.628 4.156) 5.576 5.159 ( -1.284 -1.284 4.447) 4.803 5.229 ( -2.420 -2.420 0.318) 3.437 5.263 ( -5.162 -5.162 1.000) 7.369 5.408 ( -0.592 -0.592 5.039) 5.108 5.441 ( -3.424 -3.424 3.302) 5.861 5.867 ( 6.396 6.396 -5.621) 10.650 6.041 ( -4.645 -4.645 -5.112) 8.324 6.102 ( 0.112 0.112 -2.803) 2.808 6.232 ( -7.904 -7.904 -2.384) 11.430 6.448 ( 3.258 3.258 4.677) 6.565 6.476 ( 0.959 0.959 8.118) 8.230 6.600 ( 4.194 4.194 1.311) 6.074 6.661 ( -0.798 -0.798 1.488) 1.867 7.068 ( 1.494 1.494 9.575) 9.806 7.109 ( -1.157 -1.157 6.981) 7.170 7.110 ( 1.316 1.316 3.519) 3.981 7.142 ( 0.485 0.485 3.894) 3.954 7.162 ( -1.640 -1.640 10.274) 10.533 7.167 ( -1.408 -1.408 4.374) 4.806 7.296 ( -0.075 -0.075 -2.246) 2.249 7.301 ( -0.883 -0.883 -0.135) 1.255 7.762 ( 2.131 2.131 -7.464) 8.050 7.773 ( 2.207 2.207 -8.146) 8.724 7.810 ( -1.100 -1.100 -7.710) 7.866 7.813 ( -2.028 -2.028 -8.234) 8.719 7.872 ( 0.714 0.714 -0.916) 1.364 7.876 ( 0.312 0.312 -0.031) 0.442 7.973 ( 2.453 2.453 4.874) 5.982 8.028 ( -2.881 -2.881 7.332) 8.387 8.643 ( 2.430 2.430 10.066) 10.636 8.673 ( 0.255 0.255 10.599) 10.605 8.740 ( 4.341 4.341 -4.748) 7.761 8.842 ( -0.883 -0.883 -8.730) 8.819 8.869 ( -2.115 -2.115 -1.223) 3.232 8.925 ( -3.967 -3.967 -6.759) 8.784 9.317 ( 4.579 4.579 4.307) 7.777 9.368 ( 2.709 2.709 -8.672) 9.481 9.420 ( 0.285 0.285 9.967) 9.975 9.477 ( -1.848 -1.848 -1.649) 3.090 10.291 ( 0.153 0.153 9.366) 9.368 10.295 ( -0.360 -0.360 8.822) 8.837 10.360 ( 0.209 0.209 -12.463) 12.466 10.371 ( -0.804 -0.804 -11.344) 11.401 10.535 ( 4.428 4.428 12.622) 14.090 10.604 ( 0.100 0.100 12.929) 12.930 10.708 ( 0.385 0.385 13.168) 13.179 10.785 ( -4.079 -4.079 7.524) 9.481 10.825 ( -0.733 -0.733 -6.979) 7.056 10.827 ( -1.464 -1.464 -0.062) 2.072 11.394 ( 4.957 4.957 -12.465) 14.301 11.484 ( -1.870 -1.870 -13.105) 13.369 11.624 ( 0.577 0.577 -5.681) 5.740 11.707 ( -5.478 -5.478 -5.829) 9.695 12.246 ( 11.417 11.417 6.223) 17.304 12.398 ( 2.192 2.192 16.152) 16.447 12.718 ( 2.707 2.707 -9.447) 10.193 12.954 ( -13.007 -13.007 -0.223) 18.396 13.154 ( -2.425 -2.425 -7.986) 8.691 13.156 ( -2.375 -2.375 -8.731) 9.355 13.480 ( 1.049 1.049 -3.088) 3.426 13.485 ( 0.547 0.547 -3.195) 3.287 ======================= Grid point 100 (25/30) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.009 ( 0.000 0.000 -0.649) 0.649 1.009 ( 0.000 0.000 -0.649) 0.649 1.424 ( -0.000 -0.000 3.378) 3.378 1.424 ( 0.000 0.000 3.378) 3.378 1.712 ( -0.000 0.000 0.795) 0.795 1.795 ( 0.000 -0.000 -4.524) 4.524 1.885 ( -0.000 -0.000 1.078) 1.078 1.885 ( -0.000 -0.000 1.078) 1.078 1.953 ( 0.000 0.000 8.161) 8.161 2.074 ( 0.000 0.000 -4.057) 4.057 2.110 ( 0.000 0.000 -7.396) 7.396 2.130 ( 0.000 0.000 -7.563) 7.563 2.130 ( -0.000 0.000 -7.563) 7.563 2.323 ( -0.000 0.000 1.637) 1.637 2.323 ( 0.000 0.000 1.637) 1.637 2.359 ( -0.000 -0.000 -1.527) 1.527 2.426 ( 0.000 0.000 2.131) 2.131 2.433 ( 0.000 0.000 -1.910) 1.910 2.433 ( 0.000 0.000 -1.910) 1.910 2.779 ( 0.000 0.000 4.713) 4.713 3.357 ( 0.000 0.000 26.056) 26.056 3.426 ( 0.000 0.000 4.116) 4.116 3.674 ( 0.000 0.000 3.578) 3.578 3.674 ( 0.000 0.000 3.578) 3.578 3.789 ( -0.000 -0.000 -1.422) 1.422 3.827 ( 0.000 0.000 4.978) 4.978 3.853 ( 0.000 0.000 -21.380) 21.380 3.929 ( 0.000 0.000 -0.787) 0.787 3.929 ( 0.000 0.000 -0.787) 0.787 3.973 ( -0.000 0.000 -1.368) 1.368 4.354 ( -0.000 -0.000 5.959) 5.959 4.450 ( 0.000 0.000 0.197) 0.197 4.450 ( 0.000 0.000 0.197) 0.197 4.558 ( 0.000 0.000 -2.944) 2.944 4.639 ( -0.000 -0.000 0.860) 0.860 4.639 ( 0.000 -0.000 0.860) 0.860 4.693 ( 0.000 0.000 6.938) 6.938 4.876 ( 0.000 0.000 4.729) 4.729 4.876 ( -0.000 -0.000 4.729) 4.729 4.890 ( -0.000 -0.000 -6.899) 6.899 4.991 ( 0.000 0.000 1.459) 1.459 5.442 ( 0.000 0.000 1.376) 1.376 5.442 ( 0.000 0.000 1.376) 1.376 5.533 ( -0.000 0.000 6.431) 6.431 5.622 ( 0.000 0.000 -0.850) 0.850 5.625 ( 0.000 0.000 3.552) 3.552 5.625 ( 0.000 0.000 3.552) 3.552 5.851 ( 0.000 0.000 -6.485) 6.485 5.851 ( 0.000 0.000 -6.485) 6.485 6.229 ( 0.000 0.000 -0.058) 0.058 6.305 ( 0.000 0.000 -0.778) 0.778 6.653 ( 0.000 0.000 0.248) 0.248 6.653 ( -0.000 0.000 0.248) 0.248 6.666 ( 0.000 0.000 8.879) 8.879 6.865 ( -0.000 0.000 -4.018) 4.018 7.171 ( 0.000 0.000 2.883) 2.883 7.191 ( -0.000 -0.000 3.163) 3.163 7.240 ( -0.000 0.000 7.225) 7.225 7.324 ( -0.000 0.000 4.675) 4.675 7.324 ( -0.000 0.000 4.675) 4.675 7.435 ( 0.000 -0.000 -4.743) 4.743 7.435 ( 0.000 -0.000 -4.743) 4.743 7.456 ( 0.000 0.000 -13.160) 13.160 7.606 ( 0.000 0.000 7.621) 7.621 7.675 ( 0.000 0.000 6.078) 6.078 7.675 ( 0.000 0.000 6.078) 6.078 7.804 ( 0.000 0.000 -6.222) 6.222 7.804 ( 0.000 0.000 -6.222) 6.222 7.808 ( 0.000 0.000 -0.171) 0.171 8.486 ( 0.000 0.000 -4.727) 4.727 8.747 ( 0.000 0.000 -6.626) 6.626 8.757 ( 0.000 0.000 9.625) 9.625 8.781 ( 0.000 0.000 4.963) 4.963 8.781 ( 0.000 0.000 4.963) 4.963 8.903 ( 0.000 0.000 -5.667) 5.667 8.978 ( 0.000 0.000 -2.342) 2.342 9.023 ( 0.000 0.000 -2.344) 2.344 9.023 ( -0.000 0.000 -2.344) 2.344 9.199 ( 0.000 0.000 8.667) 8.667 9.680 ( -0.000 0.000 6.416) 6.416 10.102 ( 0.000 0.000 -9.586) 9.586 10.475 ( 0.000 0.000 -5.261) 5.261 10.504 ( -0.000 -0.000 7.394) 7.394 10.504 ( 0.000 -0.000 7.394) 7.394 10.547 ( 0.000 0.000 13.711) 13.711 10.671 ( -0.000 -0.000 -6.194) 6.194 10.671 ( 0.000 0.000 -6.194) 6.194 10.860 ( 0.000 0.000 -13.373) 13.373 10.875 ( 0.000 0.000 10.520) 10.520 10.875 ( 0.000 0.000 10.520) 10.520 11.370 ( 0.000 0.000 -12.629) 12.629 11.370 ( 0.000 0.000 -12.629) 12.629 11.505 ( 0.000 0.000 21.129) 21.129 11.949 ( 0.000 0.000 4.635) 4.635 11.976 ( 0.000 0.000 -21.950) 21.950 12.140 ( 0.000 0.000 2.982) 2.982 12.140 ( 0.000 0.000 2.982) 2.982 13.011 ( 0.000 0.000 -2.762) 2.762 13.242 ( -0.000 -0.000 -2.595) 2.595 13.305 ( 0.000 0.000 -1.843) 1.843 13.305 ( 0.000 0.000 -1.843) 1.843 14.151 ( 0.000 0.000 1.125) 1.125 ======================= Grid point 101 (26/30) ======================= q-point: ( 0.20 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 3.508 0.000 0.942) 3.632 1.132 ( 8.903 0.000 -1.457) 9.022 1.399 ( -1.899 0.000 3.994) 4.423 1.557 ( 11.592 0.000 1.252) 11.660 1.650 ( -4.692 0.000 0.283) 4.701 1.798 ( 0.744 0.000 -3.882) 3.952 1.858 ( -2.160 0.000 1.791) 2.806 1.916 ( 3.867 0.000 1.853) 4.288 1.998 ( 2.623 0.000 4.383) 5.108 2.059 ( -0.475 0.000 -2.147) 2.199 2.063 ( -5.674 0.000 -5.745) 8.075 2.159 ( 2.249 0.000 -7.290) 7.629 2.165 ( 5.549 0.000 -5.527) 7.832 2.273 ( -2.406 0.000 -0.258) 2.420 2.338 ( 1.963 0.000 1.005) 2.205 2.408 ( 3.720 0.000 -2.271) 4.358 2.439 ( 1.054 0.000 -0.584) 1.205 2.449 ( 1.237 0.000 -1.907) 2.273 2.524 ( 3.677 0.000 1.344) 3.915 2.803 ( 3.874 0.000 4.472) 5.917 3.314 ( -4.322 0.000 20.449) 20.900 3.365 ( -5.654 0.000 4.119) 6.996 3.446 ( -18.173 0.000 -1.436) 18.229 3.604 ( -5.165 0.000 3.486) 6.231 3.646 ( -7.236 0.000 -6.674) 9.844 3.766 ( -0.514 0.000 -2.751) 2.799 3.867 ( 1.957 0.000 4.736) 5.124 3.920 ( -2.900 0.000 -0.700) 2.983 3.990 ( 4.782 0.000 -3.342) 5.834 4.265 ( 16.640 0.000 -0.541) 16.649 4.341 ( -6.750 0.000 0.495) 6.768 4.405 ( 4.431 0.000 5.486) 7.052 4.490 ( 1.251 0.000 0.147) 1.260 4.518 ( -3.753 0.000 -2.579) 4.553 4.574 ( -3.075 0.000 3.733) 4.836 4.615 ( -2.052 0.000 0.735) 2.180 4.757 ( 3.061 0.000 0.669) 3.134 4.862 ( -0.095 0.000 2.356) 2.358 4.870 ( -0.924 0.000 2.853) 2.999 4.929 ( -5.256 0.000 3.448) 6.286 4.996 ( 8.127 0.000 -1.112) 8.203 5.369 ( -9.952 0.000 -1.029) 10.005 5.476 ( -3.611 0.000 5.803) 6.835 5.534 ( -1.245 0.000 -1.464) 1.922 5.561 ( 3.931 0.000 6.167) 7.313 5.603 ( -0.955 0.000 5.878) 5.955 5.677 ( 3.625 0.000 -4.316) 5.637 5.781 ( 2.256 0.000 -7.327) 7.666 6.048 ( 12.366 0.000 -3.312) 12.802 6.219 ( -2.547 0.000 -0.484) 2.593 6.402 ( 7.431 0.000 0.249) 7.435 6.603 ( -4.844 0.000 4.053) 6.317 6.632 ( -2.365 0.000 0.829) 2.506 6.649 ( -1.390 0.000 4.152) 4.378 6.892 ( 1.912 0.000 -4.870) 5.232 7.103 ( -6.089 0.000 0.216) 6.093 7.191 ( 1.809 0.000 3.967) 4.360 7.246 ( 0.406 0.000 6.503) 6.516 7.289 ( -1.955 0.000 1.807) 2.662 7.325 ( -0.028 0.000 2.678) 2.678 7.441 ( 0.590 0.000 -0.278) 0.652 7.484 ( 3.104 0.000 -0.961) 3.249 7.542 ( 5.606 0.000 -8.117) 9.864 7.612 ( 1.237 0.000 4.783) 4.940 7.679 ( -0.032 0.000 1.254) 1.255 7.684 ( 0.614 0.000 4.087) 4.133 7.795 ( -0.320 0.000 -5.637) 5.646 7.818 ( 2.463 0.000 -1.936) 3.133 7.824 ( 1.318 0.000 -0.945) 1.621 8.515 ( 2.158 0.000 -3.475) 4.091 8.554 ( -14.224 0.000 3.415) 14.628 8.719 ( -3.636 0.000 -1.478) 3.925 8.778 ( 0.546 0.000 0.681) 0.872 8.804 ( 1.995 0.000 4.873) 5.266 8.897 ( -3.499 0.000 -2.652) 4.391 8.914 ( 0.175 0.000 1.091) 1.105 9.111 ( 5.683 0.000 -4.433) 7.208 9.136 ( 6.133 0.000 -3.023) 6.837 9.310 ( 8.649 0.000 9.087) 12.545 9.670 ( -1.275 0.000 7.023) 7.138 10.104 ( 0.346 0.000 -9.564) 9.570 10.347 ( -7.601 0.000 -5.122) 9.166 10.498 ( -0.461 0.000 7.547) 7.561 10.513 ( -0.493 0.000 8.897) 8.911 10.590 ( 2.895 0.000 12.652) 12.979 10.666 ( -0.377 0.000 -6.316) 6.328 10.690 ( 0.231 0.000 -8.596) 8.599 10.842 ( -3.048 0.000 10.673) 11.100 10.898 ( 3.480 0.000 -11.398) 11.917 10.957 ( 7.522 0.000 11.507) 13.747 11.305 ( -6.097 0.000 -11.676) 13.172 11.406 ( 3.614 0.000 -14.683) 15.121 11.443 ( -4.888 0.000 18.606) 19.237 11.854 ( -5.641 0.000 -10.027) 11.505 11.930 ( -1.882 0.000 -4.126) 4.534 12.107 ( -3.028 0.000 3.099) 4.333 12.442 ( 21.753 0.000 1.337) 21.794 13.005 ( -0.002 0.000 -2.838) 2.838 13.196 ( -3.568 0.000 -3.010) 4.668 13.333 ( 2.143 0.000 -1.685) 2.726 13.335 ( 2.027 0.000 -1.635) 2.604 13.976 ( -16.108 0.000 1.631) 16.191 ======================= Grid point 102 (27/30) ======================= q-point: ( 0.40 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 3.676 0.000 0.589) 3.723 1.218 ( -2.282 0.000 -1.168) 2.564 1.420 ( 4.902 0.000 2.869) 5.680 1.532 ( -5.402 0.000 0.070) 5.402 1.739 ( 3.565 0.000 -0.596) 3.614 1.799 ( -3.081 0.000 0.174) 3.086 1.834 ( 2.973 0.000 -3.174) 4.349 1.931 ( -6.124 0.000 -4.045) 7.339 2.040 ( 1.509 0.000 1.011) 1.817 2.058 ( -0.047 0.000 -0.299) 0.303 2.107 ( 8.999 0.000 6.088) 10.865 2.215 ( -3.519 0.000 0.113) 3.521 2.252 ( 8.056 0.000 -6.098) 10.103 2.292 ( 4.326 0.000 -2.560) 5.026 2.408 ( 3.889 0.000 0.660) 3.944 2.462 ( 0.226 0.000 0.916) 0.944 2.475 ( 2.358 0.000 -2.389) 3.357 2.514 ( 8.666 0.000 -4.319) 9.683 2.514 ( -2.843 0.000 -0.329) 2.862 2.907 ( -17.084 0.000 1.942) 17.194 2.995 ( 3.068 0.000 -0.642) 3.134 3.202 ( -9.758 0.000 3.833) 10.484 3.376 ( 5.178 0.000 9.986) 11.249 3.492 ( -5.254 0.000 3.885) 6.535 3.545 ( 1.235 0.000 -5.359) 5.499 3.729 ( -13.376 0.000 -0.516) 13.386 3.823 ( 3.348 0.000 4.661) 5.738 3.874 ( -1.299 0.000 4.664) 4.841 4.133 ( 8.021 0.000 -2.472) 8.393 4.264 ( -2.901 0.000 -0.068) 2.902 4.428 ( -1.601 0.000 -1.229) 2.019 4.462 ( -2.398 0.000 0.464) 2.443 4.527 ( 1.210 0.000 3.736) 3.927 4.536 ( 2.643 0.000 3.360) 4.275 4.569 ( 7.037 0.000 3.991) 8.090 4.603 ( 6.741 0.000 -3.195) 7.460 4.757 ( -8.728 0.000 2.983) 9.224 4.763 ( -3.913 0.000 -2.843) 4.837 4.864 ( 0.300 0.000 3.759) 3.771 4.874 ( -0.614 0.000 4.010) 4.056 5.185 ( 7.815 0.000 2.534) 8.216 5.243 ( 1.511 0.000 -2.761) 3.147 5.319 ( -8.639 0.000 1.343) 8.743 5.402 ( -8.055 0.000 -0.215) 8.058 5.600 ( 0.285 0.000 6.087) 6.094 5.602 ( -0.206 0.000 5.295) 5.299 5.821 ( 8.051 0.000 -4.750) 9.347 5.917 ( 2.002 0.000 -4.940) 5.331 6.205 ( 4.327 0.000 -1.337) 4.529 6.264 ( 5.855 0.000 -2.198) 6.254 6.482 ( -4.452 0.000 1.289) 4.635 6.524 ( 1.772 0.000 0.980) 2.024 6.548 ( -3.127 0.000 3.017) 4.345 6.606 ( -2.730 0.000 5.141) 5.821 6.931 ( 2.022 0.000 -5.207) 5.585 6.992 ( -4.140 0.000 -3.121) 5.185 7.226 ( 1.081 0.000 5.784) 5.885 7.241 ( -0.716 0.000 4.625) 4.680 7.280 ( 0.985 0.000 2.504) 2.691 7.309 ( -1.502 0.000 -0.033) 1.502 7.468 ( 2.155 0.000 7.950) 8.237 7.509 ( -0.931 0.000 6.320) 6.388 7.636 ( 2.729 0.000 -7.388) 7.876 7.650 ( 1.099 0.000 -4.620) 4.749 7.687 ( 0.905 0.000 -3.706) 3.815 7.692 ( 0.274 0.000 -2.163) 2.180 7.809 ( 1.484 0.000 -2.058) 2.537 7.832 ( -0.351 0.000 -0.382) 0.519 7.954 ( 10.543 0.000 2.880) 10.929 8.236 ( -15.374 0.000 3.019) 15.667 8.561 ( 2.444 0.000 -1.852) 3.067 8.629 ( -4.156 0.000 -0.691) 4.213 8.806 ( 1.743 0.000 -3.257) 3.694 8.841 ( -1.128 0.000 -1.314) 1.732 8.858 ( 1.812 0.000 2.825) 3.356 8.900 ( -1.510 0.000 4.221) 4.483 9.215 ( 3.572 0.000 -4.508) 5.752 9.231 ( 2.270 0.000 -4.074) 4.663 9.489 ( 7.656 0.000 9.251) 12.008 9.614 ( -4.294 0.000 8.556) 9.573 10.127 ( 2.172 0.000 -9.231) 9.483 10.206 ( -5.499 0.000 -7.723) 9.481 10.491 ( -0.031 0.000 8.045) 8.045 10.499 ( -0.706 0.000 8.873) 8.901 10.659 ( 3.188 0.000 11.292) 11.733 10.663 ( 0.160 0.000 -6.459) 6.461 10.681 ( 0.024 0.000 -7.069) 7.069 10.759 ( -4.599 0.000 10.882) 11.814 11.000 ( 6.236 0.000 -10.776) 12.450 11.142 ( 9.222 0.000 15.469) 18.010 11.150 ( -7.863 0.000 -10.481) 13.102 11.317 ( -7.296 0.000 17.157) 18.644 11.525 ( 7.630 0.000 -18.781) 20.271 11.703 ( -8.688 0.000 -19.132) 21.013 11.943 ( 2.895 0.000 3.344) 4.423 12.025 ( -4.416 0.000 3.363) 5.551 12.953 ( 25.192 0.000 3.711) 25.464 13.029 ( 2.407 0.000 -2.598) 3.542 13.117 ( -2.481 0.000 -4.436) 5.083 13.369 ( 0.816 0.000 -1.267) 1.507 13.370 ( 1.067 0.000 -1.561) 1.891 13.529 ( -25.248 0.000 1.773) 25.311 ======================= Grid point 106 (28/30) ======================= q-point: ( 0.20 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -6.294 -6.294 -2.571) 9.265 1.218 ( -10.460 -10.460 0.256) 14.795 1.374 ( 8.939 8.939 3.849) 13.214 1.591 ( -4.071 -4.071 0.394) 5.771 1.769 ( -1.520 -1.520 -2.409) 3.229 1.783 ( 14.453 14.453 3.304) 20.705 1.799 ( -1.826 -1.826 -0.662) 2.666 1.938 ( -4.256 -4.256 -3.390) 6.907 2.027 ( 2.259 2.259 4.383) 5.424 2.063 ( 5.314 5.314 -0.665) 7.544 2.113 ( 1.588 1.588 -3.077) 3.810 2.122 ( -0.691 -0.691 -5.256) 5.346 2.173 ( 2.118 2.118 -3.558) 4.650 2.283 ( 0.328 0.328 -1.665) 1.728 2.358 ( 0.966 0.966 1.114) 1.763 2.441 ( 2.654 2.654 -3.356) 5.035 2.497 ( 4.091 4.091 -0.313) 5.794 2.509 ( 4.643 4.643 -1.371) 6.708 2.530 ( -0.035 -0.035 0.257) 0.262 2.829 ( 3.515 3.515 3.920) 6.330 3.284 ( -2.803 -2.803 16.869) 17.328 3.310 ( -5.233 -5.233 4.248) 8.534 3.369 ( -8.472 -8.472 -2.260) 12.192 3.533 ( -6.098 -6.098 -5.748) 10.363 3.646 ( -3.473 -3.473 1.527) 5.143 3.697 ( 0.707 0.707 3.308) 3.456 3.752 ( -5.606 -5.606 -2.541) 8.325 3.884 ( -0.060 -0.060 4.136) 4.137 4.083 ( 0.195 0.195 -2.076) 2.094 4.295 ( -7.030 -7.030 0.158) 9.943 4.376 ( 1.136 1.136 0.012) 1.606 4.416 ( 11.144 11.144 -0.185) 15.761 4.458 ( 4.531 4.531 4.801) 8.007 4.536 ( -1.448 -1.448 2.785) 3.457 4.616 ( -1.117 -1.117 1.421) 2.124 4.653 ( 3.653 3.653 -1.934) 5.517 4.778 ( 1.711 1.711 -0.475) 2.466 4.859 ( 0.235 0.235 3.690) 3.705 4.876 ( -2.447 -2.447 1.284) 3.691 4.910 ( -0.242 -0.242 4.570) 4.583 5.032 ( 4.259 4.259 -0.582) 6.051 5.242 ( -5.627 -5.627 -0.396) 7.968 5.457 ( -3.321 -3.321 5.069) 6.910 5.535 ( 0.703 0.703 4.484) 4.593 5.543 ( -7.009 -7.009 0.189) 9.914 5.623 ( -0.569 -0.569 3.021) 3.126 5.640 ( -0.172 -0.172 -3.771) 3.779 5.887 ( 9.858 9.858 -5.249) 14.897 6.022 ( 2.195 2.195 -2.365) 3.903 6.358 ( -0.309 -0.309 -1.209) 1.285 6.376 ( 6.048 6.048 0.259) 8.557 6.537 ( -5.388 -5.388 1.298) 7.730 6.584 ( -2.045 -2.045 3.956) 4.900 6.700 ( 1.179 1.179 2.418) 2.937 6.932 ( 3.112 3.112 -4.333) 6.176 7.089 ( -1.374 -1.374 1.576) 2.501 7.215 ( 1.914 1.914 4.275) 5.060 7.250 ( 0.388 0.388 6.195) 6.219 7.270 ( -1.339 -1.339 -1.584) 2.469 7.334 ( 0.394 0.394 7.279) 7.300 7.408 ( -3.002 -3.002 0.386) 4.263 7.476 ( 2.190 2.190 -5.027) 5.904 7.577 ( 1.818 1.818 -1.538) 2.996 7.607 ( -3.189 -3.189 5.405) 7.039 7.658 ( 3.238 3.238 -1.374) 4.781 7.748 ( -2.224 -2.224 -6.902) 7.585 7.760 ( 3.042 3.042 -0.610) 4.345 7.840 ( 1.045 1.045 -0.255) 1.500 7.871 ( 3.994 3.994 0.151) 5.650 8.434 ( -9.144 -9.144 3.981) 13.531 8.539 ( 0.850 0.850 -4.191) 4.360 8.730 ( -0.870 -0.870 -5.566) 5.701 8.743 ( -0.594 -0.594 4.004) 4.091 8.812 ( 1.202 1.202 5.163) 5.435 8.886 ( -0.586 -0.586 0.744) 1.113 8.945 ( -0.764 -0.764 -2.131) 2.389 9.096 ( 3.200 3.200 -3.446) 5.688 9.210 ( 3.691 3.691 -2.920) 5.981 9.393 ( 6.639 6.639 8.252) 12.501 9.666 ( -0.604 -0.604 7.494) 7.542 10.106 ( 0.286 0.286 -9.623) 9.632 10.290 ( -4.757 -4.757 -6.245) 9.179 10.478 ( -0.536 -0.536 8.531) 8.564 10.510 ( -1.137 -1.137 8.522) 8.672 10.624 ( 2.676 2.676 11.466) 12.075 10.657 ( -0.024 -0.024 -5.522) 5.522 10.689 ( -0.690 -0.690 -8.549) 8.605 10.875 ( 0.016 0.016 10.808) 10.808 10.940 ( 3.444 3.444 -12.933) 13.820 10.959 ( 3.254 3.254 15.105) 15.790 11.304 ( -2.835 -2.835 -9.665) 10.464 11.373 ( -0.069 -0.069 -16.036) 16.036 11.382 ( -4.723 -4.723 15.366) 16.755 11.782 ( -6.696 -6.696 -14.721) 17.504 11.920 ( 3.633 3.633 3.260) 6.085 12.376 ( 7.405 7.405 -2.148) 10.690 12.390 ( 7.457 7.457 4.819) 11.594 12.994 ( -0.542 -0.542 -2.954) 3.052 13.153 ( -3.505 -3.505 -3.317) 5.964 13.357 ( 2.080 2.080 -1.627) 3.362 13.367 ( 2.038 2.038 -1.383) 3.197 13.815 ( -14.862 -14.862 1.903) 21.104 ======================= Grid point 107 (29/30) ======================= q-point: ( 0.40 0.20 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 113 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( 2.338 -19.411 -4.025) 19.962 0.986 ( -10.350 -19.206 -2.881) 22.007 1.485 ( 2.689 2.478 4.919) 6.129 1.532 ( -1.965 -1.876 4.174) 4.980 1.762 ( 1.142 -3.151 -2.815) 4.377 1.791 ( 1.430 0.741 -1.421) 2.148 1.839 ( -2.965 -3.950 -6.712) 8.334 1.906 ( -5.015 5.772 -2.638) 8.088 2.111 ( 3.559 2.462 2.678) 5.089 2.134 ( 3.576 4.677 3.298) 6.749 2.179 ( 3.965 5.487 1.737) 6.989 2.198 ( 2.418 0.882 0.373) 2.601 2.251 ( 4.214 0.635 -0.756) 4.328 2.281 ( -0.576 3.395 -2.738) 4.399 2.397 ( 3.919 -1.562 -0.855) 4.304 2.483 ( -3.452 -1.845 -0.712) 3.978 2.550 ( 6.908 6.760 -3.052) 10.136 2.576 ( 2.533 6.669 -1.333) 7.257 2.598 ( 6.787 6.183 -2.084) 9.414 2.942 ( -6.657 3.115 3.943) 8.341 3.000 ( -5.575 1.678 -1.927) 6.132 3.170 ( -8.722 -2.948 3.328) 9.790 3.359 ( 6.912 -3.521 7.386) 10.711 3.485 ( 0.742 -2.541 -1.472) 3.029 3.536 ( -5.438 1.863 1.867) 6.044 3.615 ( -8.794 -9.064 -1.335) 12.699 3.775 ( 4.194 -3.895 4.060) 7.018 3.851 ( -2.879 -2.436 4.536) 5.898 4.059 ( 1.465 -4.949 -1.674) 5.426 4.154 ( -6.174 -8.891 -0.521) 10.837 4.483 ( 6.892 7.296 0.835) 10.071 4.516 ( 0.838 0.076 3.590) 3.687 4.562 ( -1.268 1.009 1.243) 2.042 4.589 ( 4.633 4.052 5.255) 8.094 4.638 ( 1.481 6.951 -1.151) 7.200 4.656 ( 4.887 5.733 -2.041) 7.805 4.762 ( -6.385 0.630 2.127) 6.759 4.782 ( -3.448 0.966 -1.526) 3.893 4.876 ( 1.282 1.401 3.613) 4.082 4.902 ( -1.002 2.428 3.036) 4.015 5.165 ( 6.690 -1.380 2.683) 7.339 5.211 ( 4.028 -1.910 -2.019) 4.894 5.320 ( -9.177 -1.181 1.226) 9.334 5.363 ( -7.452 -3.668 -0.054) 8.306 5.560 ( 0.707 -2.568 5.630) 6.228 5.587 ( -1.861 -2.031 4.540) 5.310 5.750 ( 9.537 -3.342 -4.280) 10.975 5.936 ( -6.015 1.314 -3.385) 7.026 6.192 ( 11.357 -3.016 -1.263) 11.818 6.356 ( 3.090 3.082 -1.561) 4.635 6.393 ( -7.498 -8.719 -0.068) 11.500 6.447 ( -3.696 4.680 0.390) 5.977 6.595 ( 4.422 1.877 2.929) 5.626 6.681 ( -2.904 2.709 2.779) 4.848 6.994 ( 2.680 5.512 -3.207) 6.918 7.047 ( -2.439 4.936 -0.387) 5.519 7.236 ( -0.412 -0.570 3.631) 3.698 7.241 ( -0.024 1.038 5.691) 5.785 7.280 ( 1.574 0.257 2.892) 3.303 7.320 ( -2.489 0.349 0.491) 2.561 7.398 ( 3.621 -4.666 6.860) 9.052 7.487 ( -4.046 -2.940 7.327) 8.871 7.594 ( 4.354 -0.963 -7.058) 8.348 7.646 ( 3.432 -2.395 -2.684) 4.971 7.678 ( -2.933 -0.218 -5.876) 6.571 7.700 ( -0.728 -0.132 -4.425) 4.486 7.825 ( 2.308 1.466 -1.311) 3.032 7.851 ( -0.206 1.124 -0.554) 1.270 7.994 ( 8.105 3.370 3.004) 9.278 8.205 ( -11.562 -2.562 3.364) 12.311 8.578 ( 2.950 1.737 -2.756) 4.395 8.657 ( -4.223 2.269 -1.808) 5.123 8.786 ( 2.790 -1.445 -0.997) 3.297 8.839 ( -0.934 -0.202 2.048) 2.260 8.864 ( 0.642 -0.062 0.129) 0.658 8.905 ( -2.110 0.030 2.577) 3.331 9.201 ( 4.933 0.054 -4.223) 6.494 9.256 ( 0.017 1.197 -3.491) 3.690 9.534 ( 6.071 3.673 8.619) 11.164 9.630 ( -3.102 1.177 8.603) 9.221 10.125 ( 1.777 -0.122 -9.390) 9.558 10.188 ( -4.326 -1.590 -8.065) 9.289 10.475 ( 0.202 -0.833 8.425) 8.468 10.486 ( -0.885 -1.026 8.521) 8.628 10.650 ( 0.487 -0.606 -6.344) 6.392 10.666 ( -1.066 -0.655 -7.228) 7.336 10.711 ( 4.356 3.572 11.229) 12.563 10.810 ( -4.699 4.011 12.012) 13.508 11.030 ( 5.652 2.599 -8.787) 10.766 11.098 ( 6.559 -3.067 11.794) 13.839 11.180 ( -5.901 1.729 -6.662) 9.066 11.263 ( -6.588 -4.189 13.162) 15.303 11.458 ( 6.625 -4.999 -17.366) 19.248 11.621 ( -8.347 -6.068 -16.140) 19.157 12.051 ( 8.164 10.185 2.242) 13.244 12.232 ( -8.555 16.138 1.587) 18.334 12.864 ( 24.336 -8.380 3.365) 25.958 13.004 ( 1.615 -1.900 -2.721) 3.691 13.076 ( -2.925 -3.221 -4.394) 6.184 13.381 ( -11.906 -5.384 2.207) 13.252 13.396 ( 1.281 2.082 -1.512) 2.874 13.418 ( -10.922 -4.394 -1.581) 11.878 ======================= Grid point 112 (30/30) ======================= q-point: ( 0.40 0.40 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 69 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -11.089 -11.089 -10.869) 19.080 0.572 ( -17.275 -17.275 -8.979) 26.028 1.491 ( -1.071 -1.071 6.804) 6.971 1.492 ( -0.870 -0.870 8.247) 8.338 1.723 ( 0.068 0.068 -7.693) 7.693 1.757 ( -2.582 -2.582 -10.333) 10.960 1.827 ( 2.225 2.225 -1.351) 3.424 1.905 ( -4.143 -4.143 -2.793) 6.490 2.164 ( 2.675 2.675 6.120) 7.195 2.187 ( 1.361 1.361 8.714) 8.924 2.277 ( 2.354 2.354 1.013) 3.480 2.294 ( 4.934 4.934 0.877) 7.033 2.301 ( 1.436 1.436 3.099) 3.706 2.363 ( 3.378 3.378 -8.941) 10.137 2.365 ( -0.629 -0.629 1.338) 1.607 2.430 ( -2.545 -2.545 -6.060) 7.049 2.670 ( 2.932 2.932 0.025) 4.147 2.682 ( 2.104 2.104 -0.273) 2.988 2.799 ( 14.535 14.535 -2.113) 20.664 2.999 ( 3.107 3.107 2.416) 5.014 3.080 ( -4.340 -4.340 2.870) 6.775 3.124 ( -3.526 -3.526 -3.438) 6.057 3.154 ( -1.910 -1.910 2.200) 3.484 3.381 ( -11.347 -11.347 0.028) 16.047 3.512 ( 3.063 3.063 1.224) 4.502 3.575 ( -0.792 -0.792 3.365) 3.546 3.714 ( 0.115 0.115 3.193) 3.198 3.777 ( -4.227 -4.227 3.832) 7.100 3.973 ( -2.263 -2.263 -1.004) 3.354 3.999 ( -4.752 -4.752 -0.368) 6.731 4.525 ( 0.735 0.735 3.112) 3.281 4.541 ( -0.555 -0.555 3.144) 3.240 4.651 ( 4.024 4.024 5.286) 7.767 4.687 ( 4.029 4.029 3.203) 6.537 4.742 ( 2.186 2.186 -0.739) 3.179 4.743 ( 3.708 3.708 -0.550) 5.272 4.788 ( -0.598 -0.598 -0.982) 1.296 4.800 ( 1.279 1.279 -4.237) 4.607 4.918 ( 2.336 2.336 3.391) 4.735 4.946 ( 0.584 0.584 3.167) 3.273 5.164 ( 2.162 2.162 2.324) 3.840 5.193 ( 0.860 0.860 -0.782) 1.446 5.255 ( -4.926 -4.926 -0.762) 7.008 5.260 ( -5.028 -5.028 1.979) 7.381 5.521 ( -0.711 -0.711 5.023) 5.123 5.537 ( -2.090 -2.090 4.291) 5.210 5.774 ( 6.458 6.458 -3.539) 9.795 5.958 ( -5.847 -5.847 -2.900) 8.762 6.061 ( 0.292 0.292 -1.183) 1.253 6.199 ( -8.987 -8.987 -0.923) 12.743 6.476 ( 6.554 6.554 -0.335) 9.275 6.567 ( 0.295 0.295 1.641) 1.694 6.609 ( 3.248 3.248 -0.156) 4.596 6.688 ( -2.063 -2.063 0.948) 3.068 7.122 ( 5.779 5.779 -0.284) 8.177 7.157 ( 3.533 3.533 3.633) 6.178 7.227 ( -1.505 -1.505 4.131) 4.647 7.243 ( -0.560 -0.560 -0.873) 1.179 7.266 ( 0.295 0.295 6.385) 6.399 7.331 ( 0.580 0.580 3.726) 3.815 7.341 ( -0.029 -0.029 6.316) 6.316 7.386 ( -6.096 -6.096 6.008) 10.508 7.613 ( 0.350 0.350 -5.044) 5.069 7.620 ( 2.585 2.585 -6.383) 7.356 7.662 ( -3.148 -3.148 -5.099) 6.769 7.664 ( -1.320 -1.320 -6.200) 6.475 7.853 ( 0.966 0.966 -1.070) 1.736 7.863 ( 0.015 0.015 -0.806) 0.807 8.074 ( 3.881 3.881 3.407) 6.460 8.146 ( -3.054 -3.054 3.600) 5.622 8.634 ( 3.354 3.354 -3.682) 6.005 8.689 ( -0.743 -0.743 -4.500) 4.621 8.771 ( 1.327 1.327 1.115) 2.183 8.825 ( -2.313 -2.313 -2.743) 4.269 8.856 ( 0.669 0.669 5.735) 5.813 8.886 ( -1.654 -1.654 3.426) 4.149 9.230 ( 2.263 2.263 -4.779) 5.751 9.265 ( -0.638 -0.638 -4.167) 4.264 9.609 ( 2.920 2.920 9.024) 9.924 9.643 ( -0.345 -0.345 9.247) 9.260 10.127 ( 0.545 0.545 -9.583) 9.614 10.151 ( -1.657 -1.657 -8.980) 9.281 10.467 ( -0.057 -0.057 8.480) 8.480 10.470 ( -0.420 -0.420 8.415) 8.435 10.643 ( 0.032 0.032 -7.685) 7.685 10.651 ( -0.652 -0.652 -8.015) 8.067 10.802 ( 4.760 4.760 13.322) 14.926 10.872 ( -0.121 -0.121 12.807) 12.808 11.040 ( 0.521 0.521 17.681) 17.696 11.096 ( -0.387 -0.387 1.983) 2.057 11.159 ( -0.175 -0.175 0.803) 0.840 11.221 ( -1.864 -1.864 -12.025) 12.311 11.390 ( 0.791 0.791 -16.538) 16.576 11.485 ( -6.490 -6.490 -15.534) 18.043 12.319 ( 14.610 14.610 1.993) 20.758 12.623 ( 3.485 3.485 -1.495) 5.150 12.626 ( 3.143 3.143 6.721) 8.058 12.968 ( -2.999 -2.999 -0.328) 4.254 13.013 ( -2.283 -2.283 -4.650) 5.661 13.072 ( -16.445 -16.445 -0.699) 23.268 13.434 ( 1.159 1.159 -1.357) 2.128 13.437 ( 0.872 0.872 -1.446) 1.900 =================== 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 3/22950 10.0 68.802 68.802 76.863 0.000 0.000 0.000 3/22950 20.0 11.530 11.530 12.703 0.000 0.000 0.000 3/22950 30.0 5.614 5.614 6.327 0.000 0.000 0.000 3/22950 40.0 3.657 3.657 4.186 0.000 0.000 0.000 3/22950 50.0 2.715 2.715 3.147 -0.000 0.000 0.000 3/22950 60.0 2.171 2.171 2.548 -0.000 0.000 0.000 3/22950 70.0 1.818 1.818 2.166 -0.000 0.000 0.000 3/22950 80.0 1.571 1.571 1.908 -0.000 0.000 0.000 3/22950 90.0 1.389 1.389 1.723 -0.000 0.000 0.000 3/22950 100.0 1.248 1.248 1.585 0.000 0.000 0.000 3/22950 110.0 1.136 1.136 1.478 0.000 0.000 0.000 3/22950 120.0 1.045 1.045 1.390 0.000 0.000 0.000 3/22950 130.0 0.970 0.970 1.317 0.000 0.000 0.000 3/22950 140.0 0.905 0.905 1.254 0.000 0.000 0.000 3/22950 150.0 0.850 0.850 1.198 0.000 0.000 0.000 3/22950 160.0 0.801 0.801 1.148 0.000 0.000 0.000 3/22950 170.0 0.758 0.758 1.102 0.000 0.000 0.000 3/22950 180.0 0.720 0.720 1.060 0.000 0.000 0.000 3/22950 190.0 0.686 0.686 1.021 0.000 0.000 0.000 3/22950 200.0 0.655 0.655 0.984 0.000 0.000 0.000 3/22950 210.0 0.627 0.627 0.950 0.000 0.000 0.000 3/22950 220.0 0.601 0.601 0.918 0.000 0.000 0.000 3/22950 230.0 0.577 0.577 0.888 0.000 0.000 0.000 3/22950 240.0 0.555 0.555 0.860 0.000 0.000 0.000 3/22950 250.0 0.535 0.535 0.833 0.000 0.000 0.000 3/22950 260.0 0.516 0.516 0.808 0.000 0.000 0.000 3/22950 270.0 0.498 0.498 0.784 0.000 0.000 0.000 3/22950 280.0 0.482 0.482 0.761 0.000 0.000 0.000 3/22950 290.0 0.466 0.466 0.740 0.000 0.000 0.000 3/22950 300.0 0.452 0.452 0.719 0.000 0.000 0.000 3/22950 310.0 0.438 0.438 0.700 0.000 0.000 0.000 3/22950 320.0 0.426 0.426 0.681 0.000 0.000 0.000 3/22950 330.0 0.414 0.414 0.664 0.000 0.000 0.000 3/22950 340.0 0.402 0.402 0.647 0.000 0.000 0.000 3/22950 350.0 0.391 0.391 0.631 0.000 0.000 0.000 3/22950 360.0 0.381 0.381 0.616 0.000 0.000 0.000 3/22950 370.0 0.371 0.371 0.601 0.000 0.000 0.000 3/22950 380.0 0.362 0.362 0.587 0.000 0.000 0.000 3/22950 390.0 0.353 0.353 0.574 0.000 0.000 0.000 3/22950 400.0 0.345 0.345 0.561 0.000 0.000 0.000 3/22950 410.0 0.337 0.337 0.549 0.000 0.000 0.000 3/22950 420.0 0.329 0.329 0.537 0.000 0.000 0.000 3/22950 430.0 0.322 0.322 0.526 0.000 0.000 0.000 3/22950 440.0 0.315 0.315 0.515 0.000 0.000 0.000 3/22950 450.0 0.308 0.308 0.504 0.000 0.000 0.000 3/22950 460.0 0.302 0.302 0.494 0.000 0.000 0.000 3/22950 470.0 0.295 0.295 0.485 0.000 0.000 0.000 3/22950 480.0 0.289 0.289 0.475 0.000 0.000 0.000 3/22950 490.0 0.284 0.284 0.466 0.000 0.000 0.000 3/22950 500.0 0.278 0.278 0.458 0.000 0.000 0.000 3/22950 510.0 0.273 0.273 0.449 0.000 0.000 0.000 3/22950 520.0 0.268 0.268 0.441 0.000 0.000 0.000 3/22950 530.0 0.263 0.263 0.433 0.000 0.000 0.000 3/22950 540.0 0.258 0.258 0.426 0.000 0.000 0.000 3/22950 550.0 0.254 0.254 0.419 0.000 0.000 0.000 3/22950 560.0 0.249 0.249 0.412 0.000 0.000 0.000 3/22950 570.0 0.245 0.245 0.405 0.000 0.000 0.000 3/22950 580.0 0.241 0.241 0.398 0.000 0.000 0.000 3/22950 590.0 0.237 0.237 0.392 0.000 0.000 0.000 3/22950 600.0 0.233 0.233 0.386 0.000 0.000 0.000 3/22950 610.0 0.229 0.229 0.380 0.000 0.000 0.000 3/22950 620.0 0.226 0.226 0.374 0.000 0.000 0.000 3/22950 630.0 0.222 0.222 0.368 0.000 0.000 0.000 3/22950 640.0 0.219 0.219 0.363 0.000 0.000 0.000 3/22950 650.0 0.216 0.216 0.357 0.000 0.000 0.000 3/22950 660.0 0.212 0.212 0.352 0.000 0.000 0.000 3/22950 670.0 0.209 0.209 0.347 0.000 0.000 0.000 3/22950 680.0 0.206 0.206 0.342 0.000 0.000 0.000 3/22950 690.0 0.203 0.203 0.337 0.000 0.000 0.000 3/22950 700.0 0.200 0.200 0.333 0.000 0.000 0.000 3/22950 710.0 0.198 0.198 0.328 0.000 0.000 0.000 3/22950 720.0 0.195 0.195 0.324 0.000 0.000 0.000 3/22950 730.0 0.192 0.192 0.320 0.000 0.000 0.000 3/22950 740.0 0.190 0.190 0.315 0.000 0.000 0.000 3/22950 750.0 0.187 0.187 0.311 0.000 0.000 0.000 3/22950 760.0 0.185 0.185 0.307 0.000 0.000 0.000 3/22950 770.0 0.182 0.182 0.303 0.000 0.000 0.000 3/22950 780.0 0.180 0.180 0.300 0.000 0.000 0.000 3/22950 790.0 0.178 0.178 0.296 0.000 0.000 0.000 3/22950 800.0 0.176 0.176 0.292 0.000 0.000 0.000 3/22950 810.0 0.174 0.174 0.289 0.000 0.000 0.000 3/22950 820.0 0.172 0.172 0.285 0.000 0.000 0.000 3/22950 830.0 0.169 0.169 0.282 0.000 0.000 0.000 3/22950 840.0 0.167 0.167 0.279 0.000 0.000 0.000 3/22950 850.0 0.166 0.166 0.276 0.000 0.000 0.000 3/22950 860.0 0.164 0.164 0.273 0.000 0.000 0.000 3/22950 870.0 0.162 0.162 0.270 0.000 0.000 0.000 3/22950 880.0 0.160 0.160 0.267 0.000 0.000 0.000 3/22950 890.0 0.158 0.158 0.264 0.000 0.000 0.000 3/22950 900.0 0.156 0.156 0.261 0.000 0.000 0.000 3/22950 910.0 0.155 0.155 0.258 0.000 0.000 0.000 3/22950 920.0 0.153 0.153 0.255 0.000 0.000 0.000 3/22950 930.0 0.151 0.151 0.253 0.000 0.000 0.000 3/22950 940.0 0.150 0.150 0.250 0.000 0.000 0.000 3/22950 950.0 0.148 0.148 0.247 0.000 0.000 0.000 3/22950 960.0 0.147 0.147 0.245 0.000 0.000 0.000 3/22950 970.0 0.145 0.145 0.242 0.000 0.000 0.000 3/22950 980.0 0.144 0.144 0.240 0.000 0.000 0.000 3/22950 990.0 0.142 0.142 0.238 0.000 0.000 0.000 3/22950 1000.0 0.141 0.141 0.235 0.000 0.000 0.000 3/22950 Thermal conductivity related properties were written into "kappa-m559.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 22:42:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|