----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:16:19]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.631307420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): *1 O 0.93162799822377 0.25000000000000 0.92185662718874 15.999 2 O 0.06837200177623 0.75000000000000 0.07814337281126 15.999 3 O 0.43162799822377 0.25000000000000 0.57814337281126 15.999 4 O 0.56837200177623 0.75000000000000 0.42185662718874 15.999 *5 O 0.01099370307226 0.25000000000000 0.28227822672291 15.999 6 O 0.98900629692774 0.75000000000000 0.71772177327709 15.999 7 O 0.51099370307226 0.25000000000000 0.21772177327709 15.999 8 O 0.48900629692774 0.75000000000000 0.78227822672291 15.999 *9 O 0.62624156334757 0.25000000000000 0.98370399987841 15.999 10 O 0.37375843665243 0.75000000000000 0.01629600012159 15.999 11 O 0.12624156334757 0.25000000000000 0.51629600012159 15.999 12 O 0.87375843665243 0.75000000000000 0.48370399987841 15.999 *13 O 0.78575941535861 0.75000000000000 0.17467580303335 15.999 14 O 0.21424058464139 0.25000000000000 0.82532419696665 15.999 15 O 0.28575941535861 0.75000000000000 0.32532419696665 15.999 16 O 0.71424058464139 0.25000000000000 0.67467580303335 15.999 *17 Ba 0.25107090776586 0.75000000000000 0.64759347219419 137.327 18 Ba 0.74892909223413 0.25000000000000 0.35240652780581 137.327 19 Ba 0.75107090776587 0.75000000000000 0.85240652780581 137.327 20 Ba 0.24892909223414 0.25000000000000 0.14759347219419 137.327 *21 Pr 0.91577762515252 0.25000000000000 0.11015900672113 140.908 22 Pr 0.08422237484748 0.75000000000000 0.88984099327887 140.908 23 Pr 0.41577762515252 0.25000000000000 0.38984099327887 140.908 24 Pr 0.58422237484748 0.75000000000000 0.61015900672113 140.908 *25 Pr 0.57331669624757 0.75000000000000 0.11365738834612 140.908 26 Pr 0.42668330375243 0.25000000000000 0.88634261165388 140.908 27 Pr 0.07331669624757 0.75000000000000 0.38634261165388 140.908 28 Pr 0.92668330375243 0.25000000000000 0.61365738834612 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.631307420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): *1 O 0.93162799822377 0.25000000000000 0.92185662718874 15.999 > 1 2 O 0.06837200177623 0.75000000000000 0.07814337281126 15.999 > 2 3 O 0.43162799822377 0.25000000000000 0.57814337281126 15.999 > 3 4 O 0.56837200177623 0.75000000000000 0.42185662718874 15.999 > 4 *5 O 0.01099370307226 0.25000000000000 0.28227822672291 15.999 > 5 6 O 0.98900629692774 0.75000000000000 0.71772177327709 15.999 > 6 7 O 0.51099370307226 0.25000000000000 0.21772177327709 15.999 > 7 8 O 0.48900629692774 0.75000000000000 0.78227822672291 15.999 > 8 *9 O 0.62624156334757 0.25000000000000 0.98370399987841 15.999 > 9 10 O 0.37375843665243 0.75000000000000 0.01629600012159 15.999 > 10 11 O 0.12624156334757 0.25000000000000 0.51629600012159 15.999 > 11 12 O 0.87375843665243 0.75000000000000 0.48370399987841 15.999 > 12 *13 O 0.78575941535861 0.75000000000000 0.17467580303335 15.999 > 13 14 O 0.21424058464139 0.25000000000000 0.82532419696665 15.999 > 14 15 O 0.28575941535861 0.75000000000000 0.32532419696665 15.999 > 15 16 O 0.71424058464139 0.25000000000000 0.67467580303335 15.999 > 16 *17 Ba 0.25107090776586 0.75000000000000 0.64759347219419 137.327 > 17 18 Ba 0.74892909223413 0.25000000000000 0.35240652780581 137.327 > 18 19 Ba 0.75107090776587 0.75000000000000 0.85240652780581 137.327 > 19 20 Ba 0.24892909223414 0.25000000000000 0.14759347219419 137.327 > 20 *21 Pr 0.91577762515252 0.25000000000000 0.11015900672113 140.908 > 21 22 Pr 0.08422237484748 0.75000000000000 0.88984099327887 140.908 > 22 23 Pr 0.41577762515252 0.25000000000000 0.38984099327887 140.908 > 23 24 Pr 0.58422237484748 0.75000000000000 0.61015900672113 140.908 > 24 *25 Pr 0.57331669624757 0.75000000000000 0.11365738834612 140.908 > 25 26 Pr 0.42668330375243 0.25000000000000 0.88634261165388 140.908 > 26 27 Pr 0.07331669624757 0.75000000000000 0.38634261165388 140.908 > 27 28 Pr 0.92668330375243 0.25000000000000 0.61365738834612 140.908 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.893922260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): *1 O 0.93162799822377 0.08333333333333 0.92185662718874 15.999 > 1 2 O 0.93162799822377 0.41666666666667 0.92185662718874 15.999 > 1 3 O 0.93162799822377 0.75000000000000 0.92185662718874 15.999 > 1 4 O 0.06837200177623 0.25000000000000 0.07814337281126 15.999 > 2 5 O 0.06837200177623 0.58333333333333 0.07814337281126 15.999 > 2 6 O 0.06837200177623 0.91666666666667 0.07814337281126 15.999 > 2 7 O 0.43162799822377 0.08333333333333 0.57814337281126 15.999 > 3 8 O 0.43162799822377 0.41666666666667 0.57814337281126 15.999 > 3 9 O 0.43162799822377 0.75000000000000 0.57814337281126 15.999 > 3 10 O 0.56837200177623 0.25000000000000 0.42185662718874 15.999 > 4 11 O 0.56837200177623 0.58333333333333 0.42185662718874 15.999 > 4 12 O 0.56837200177623 0.91666666666667 0.42185662718874 15.999 > 4 *13 O 0.01099370307226 0.08333333333333 0.28227822672291 15.999 > 5 14 O 0.01099370307226 0.41666666666667 0.28227822672291 15.999 > 5 15 O 0.01099370307226 0.75000000000000 0.28227822672291 15.999 > 5 16 O 0.98900629692774 0.25000000000000 0.71772177327709 15.999 > 6 17 O 0.98900629692774 0.58333333333333 0.71772177327709 15.999 > 6 18 O 0.98900629692774 0.91666666666667 0.71772177327709 15.999 > 6 19 O 0.51099370307226 0.08333333333333 0.21772177327709 15.999 > 7 20 O 0.51099370307226 0.41666666666667 0.21772177327709 15.999 > 7 21 O 0.51099370307226 0.75000000000000 0.21772177327709 15.999 > 7 22 O 0.48900629692774 0.25000000000000 0.78227822672291 15.999 > 8 23 O 0.48900629692774 0.58333333333333 0.78227822672291 15.999 > 8 24 O 0.48900629692774 0.91666666666667 0.78227822672291 15.999 > 8 *25 O 0.62624156334757 0.08333333333333 0.98370399987841 15.999 > 9 26 O 0.62624156334757 0.41666666666667 0.98370399987841 15.999 > 9 27 O 0.62624156334757 0.75000000000000 0.98370399987841 15.999 > 9 28 O 0.37375843665243 0.25000000000000 0.01629600012159 15.999 > 10 29 O 0.37375843665243 0.58333333333333 0.01629600012159 15.999 > 10 30 O 0.37375843665243 0.91666666666667 0.01629600012159 15.999 > 10 31 O 0.12624156334757 0.08333333333333 0.51629600012159 15.999 > 11 32 O 0.12624156334757 0.41666666666667 0.51629600012159 15.999 > 11 33 O 0.12624156334757 0.75000000000000 0.51629600012159 15.999 > 11 34 O 0.87375843665243 0.25000000000000 0.48370399987841 15.999 > 12 35 O 0.87375843665243 0.58333333333333 0.48370399987841 15.999 > 12 36 O 0.87375843665243 0.91666666666667 0.48370399987841 15.999 > 12 *37 O 0.78575941535861 0.25000000000000 0.17467580303335 15.999 > 13 38 O 0.78575941535861 0.58333333333333 0.17467580303335 15.999 > 13 39 O 0.78575941535861 0.91666666666667 0.17467580303335 15.999 > 13 40 O 0.21424058464139 0.08333333333333 0.82532419696665 15.999 > 14 41 O 0.21424058464139 0.41666666666667 0.82532419696665 15.999 > 14 42 O 0.21424058464139 0.75000000000000 0.82532419696665 15.999 > 14 43 O 0.28575941535861 0.25000000000000 0.32532419696665 15.999 > 15 44 O 0.28575941535861 0.58333333333333 0.32532419696665 15.999 > 15 45 O 0.28575941535861 0.91666666666667 0.32532419696665 15.999 > 15 46 O 0.71424058464139 0.08333333333333 0.67467580303335 15.999 > 16 47 O 0.71424058464139 0.41666666666667 0.67467580303335 15.999 > 16 48 O 0.71424058464139 0.75000000000000 0.67467580303335 15.999 > 16 *49 Ba 0.25107090776586 0.25000000000000 0.64759347219419 137.327 > 17 50 Ba 0.25107090776586 0.58333333333333 0.64759347219419 137.327 > 17 51 Ba 0.25107090776586 0.91666666666667 0.64759347219419 137.327 > 17 52 Ba 0.74892909223413 0.08333333333333 0.35240652780581 137.327 > 18 53 Ba 0.74892909223413 0.41666666666667 0.35240652780581 137.327 > 18 54 Ba 0.74892909223413 0.75000000000000 0.35240652780581 137.327 > 18 55 Ba 0.75107090776587 0.25000000000000 0.85240652780581 137.327 > 19 56 Ba 0.75107090776587 0.58333333333333 0.85240652780581 137.327 > 19 57 Ba 0.75107090776587 0.91666666666667 0.85240652780581 137.327 > 19 58 Ba 0.24892909223414 0.08333333333333 0.14759347219419 137.327 > 20 59 Ba 0.24892909223414 0.41666666666667 0.14759347219419 137.327 > 20 60 Ba 0.24892909223414 0.75000000000000 0.14759347219419 137.327 > 20 *61 Pr 0.91577762515252 0.08333333333333 0.11015900672113 140.908 > 21 62 Pr 0.91577762515252 0.41666666666667 0.11015900672113 140.908 > 21 63 Pr 0.91577762515252 0.75000000000000 0.11015900672113 140.908 > 21 64 Pr 0.08422237484748 0.25000000000000 0.88984099327887 140.908 > 22 65 Pr 0.08422237484748 0.58333333333333 0.88984099327887 140.908 > 22 66 Pr 0.08422237484748 0.91666666666667 0.88984099327887 140.908 > 22 67 Pr 0.41577762515252 0.08333333333333 0.38984099327887 140.908 > 23 68 Pr 0.41577762515252 0.41666666666667 0.38984099327887 140.908 > 23 69 Pr 0.41577762515252 0.75000000000000 0.38984099327887 140.908 > 23 70 Pr 0.58422237484748 0.25000000000000 0.61015900672113 140.908 > 24 71 Pr 0.58422237484748 0.58333333333333 0.61015900672113 140.908 > 24 72 Pr 0.58422237484748 0.91666666666667 0.61015900672113 140.908 > 24 *73 Pr 0.57331669624757 0.25000000000000 0.11365738834612 140.908 > 25 74 Pr 0.57331669624757 0.58333333333333 0.11365738834612 140.908 > 25 75 Pr 0.57331669624757 0.91666666666667 0.11365738834612 140.908 > 25 76 Pr 0.42668330375243 0.08333333333333 0.88634261165388 140.908 > 26 77 Pr 0.42668330375243 0.41666666666667 0.88634261165388 140.908 > 26 78 Pr 0.42668330375243 0.75000000000000 0.88634261165388 140.908 > 26 79 Pr 0.07331669624757 0.25000000000000 0.38634261165388 140.908 > 27 80 Pr 0.07331669624757 0.58333333333333 0.38634261165388 140.908 > 27 81 Pr 0.07331669624757 0.91666666666667 0.38634261165388 140.908 > 27 82 Pr 0.92668330375243 0.08333333333333 0.61365738834612 140.908 > 28 83 Pr 0.92668330375243 0.41666666666667 0.61365738834612 140.908 > 28 84 Pr 0.92668330375243 0.75000000000000 0.61365738834612 140.908 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5633882 0.0000000 0.0000000 0.0000000 4.7710687 0.0000000 0.0000000 0.0000000 4.6496786 -------------------------- Born effective charges -------------------------- 1 O -2.5339992 0.0000000 -0.0269984 0.0000000 -2.8528990 0.0000000 0.1136748 0.0000000 -2.5972893 2 O -2.5339992 0.0000000 -0.0269984 0.0000000 -2.8528990 0.0000000 0.1136748 0.0000000 -2.5972893 3 O -2.5339992 0.0000000 0.0269984 0.0000000 -2.8528990 0.0000000 -0.1136748 0.0000000 -2.5972893 4 O -2.5339992 0.0000000 0.0269984 0.0000000 -2.8528990 0.0000000 -0.1136748 0.0000000 -2.5972893 5 O -2.1537553 0.0000000 -0.4372229 0.0000000 -2.7814320 0.0000000 -0.5820107 0.0000000 -3.1914195 6 O -2.1537553 0.0000000 -0.4372229 0.0000000 -2.7814320 0.0000000 -0.5820107 0.0000000 -3.1914195 7 O -2.1537553 0.0000000 0.4372229 0.0000000 -2.7814320 0.0000000 0.5820107 0.0000000 -3.1914195 8 O -2.1537553 0.0000000 0.4372229 0.0000000 -2.7814320 0.0000000 0.5820107 0.0000000 -3.1914195 9 O -2.5077962 0.0000000 0.0657851 0.0000000 -2.7828233 0.0000000 0.0402659 0.0000000 -2.6525395 10 O -2.5077962 0.0000000 0.0657851 0.0000000 -2.7828233 0.0000000 0.0402659 0.0000000 -2.6525395 11 O -2.5077962 0.0000000 -0.0657851 0.0000000 -2.7828233 0.0000000 -0.0402659 0.0000000 -2.6525395 12 O -2.5077962 0.0000000 -0.0657851 0.0000000 -2.7828233 0.0000000 -0.0402659 0.0000000 -2.6525395 13 O -3.0553668 0.0000000 0.0867061 0.0000000 -2.8735192 0.0000000 0.0842227 0.0000000 -2.1909756 14 O -3.0553668 0.0000000 0.0867061 0.0000000 -2.8735192 0.0000000 0.0842227 0.0000000 -2.1909756 15 O -3.0553668 0.0000000 -0.0867061 0.0000000 -2.8735192 0.0000000 -0.0842227 0.0000000 -2.1909756 16 O -3.0553668 0.0000000 -0.0867061 0.0000000 -2.8735192 0.0000000 -0.0842227 0.0000000 -2.1909756 17 Ba 2.7953229 0.0000000 0.0839229 0.0000000 2.5966848 0.0000000 0.0130538 0.0000000 2.5930310 18 Ba 2.7953229 0.0000000 0.0839229 0.0000000 2.5966848 0.0000000 0.0130538 0.0000000 2.5930310 19 Ba 2.7953229 0.0000000 -0.0839229 0.0000000 2.5966848 0.0000000 -0.0130538 0.0000000 2.5930310 20 Ba 2.7953229 0.0000000 -0.0839229 0.0000000 2.5966848 0.0000000 -0.0130538 0.0000000 2.5930310 21 Pr 3.6726970 0.0000000 -0.2225240 0.0000000 4.2042104 0.0000000 -0.1420662 0.0000000 4.2581699 22 Pr 3.6726970 0.0000000 -0.2225240 0.0000000 4.2042104 0.0000000 -0.1420662 0.0000000 4.2581699 23 Pr 3.6726970 0.0000000 0.2225240 0.0000000 4.2042104 0.0000000 0.1420662 0.0000000 4.2581699 24 Pr 3.6726970 0.0000000 0.2225240 0.0000000 4.2042104 0.0000000 0.1420662 0.0000000 4.2581699 25 Pr 3.7828977 0.0000000 0.2351853 0.0000000 4.4897783 0.0000000 0.1115778 0.0000000 3.7810230 26 Pr 3.7828977 0.0000000 0.2351853 0.0000000 4.4897783 0.0000000 0.1115778 0.0000000 3.7810230 27 Pr 3.7828977 0.0000000 -0.2351853 0.0000000 4.4897783 0.0000000 -0.1115778 0.0000000 3.7810230 28 Pr 3.7828977 0.0000000 -0.2351853 0.0000000 4.4897783 0.0000000 -0.1115778 0.0000000 3.7810230 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.416 Solver_block: 200 / 480 - Time: 1.418 Solver_block: 300 / 480 - Time: 1.416 Solver_block: 400 / 480 - Time: 1.418 Solver_block: 480 / 480 - Time: 1.167 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.868 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), 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 03:16:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:16:42]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.631307420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): 1 O 0.93162799822377 0.25000000000000 0.92185662718874 15.999 2 O 0.06837200177623 0.75000000000000 0.07814337281126 15.999 3 O 0.43162799822377 0.25000000000000 0.57814337281126 15.999 4 O 0.56837200177623 0.75000000000000 0.42185662718874 15.999 5 O 0.01099370307226 0.25000000000000 0.28227822672291 15.999 6 O 0.98900629692774 0.75000000000000 0.71772177327709 15.999 7 O 0.51099370307226 0.25000000000000 0.21772177327709 15.999 8 O 0.48900629692774 0.75000000000000 0.78227822672291 15.999 9 O 0.62624156334757 0.25000000000000 0.98370399987841 15.999 10 O 0.37375843665243 0.75000000000000 0.01629600012159 15.999 11 O 0.12624156334757 0.25000000000000 0.51629600012159 15.999 12 O 0.87375843665243 0.75000000000000 0.48370399987841 15.999 13 O 0.78575941535861 0.75000000000000 0.17467580303335 15.999 14 O 0.21424058464139 0.25000000000000 0.82532419696665 15.999 15 O 0.28575941535861 0.75000000000000 0.32532419696665 15.999 16 O 0.71424058464139 0.25000000000000 0.67467580303335 15.999 17 Ba 0.25107090776586 0.75000000000000 0.64759347219419 137.327 18 Ba 0.74892909223413 0.25000000000000 0.35240652780581 137.327 19 Ba 0.75107090776587 0.75000000000000 0.85240652780581 137.327 20 Ba 0.24892909223414 0.25000000000000 0.14759347219419 137.327 21 Pr 0.91577762515252 0.25000000000000 0.11015900672113 140.908 22 Pr 0.08422237484748 0.75000000000000 0.88984099327887 140.908 23 Pr 0.41577762515252 0.25000000000000 0.38984099327887 140.908 24 Pr 0.58422237484748 0.75000000000000 0.61015900672113 140.908 25 Pr 0.57331669624757 0.75000000000000 0.11365738834612 140.908 26 Pr 0.42668330375243 0.25000000000000 0.88634261165388 140.908 27 Pr 0.07331669624757 0.75000000000000 0.38634261165388 140.908 28 Pr 0.92668330375243 0.25000000000000 0.61365738834612 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.893922260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): 1 O 0.93162799822377 0.08333333333333 0.92185662718874 15.999 > 1 2 O 0.93162799822377 0.41666666666667 0.92185662718874 15.999 > 1 3 O 0.93162799822377 0.75000000000000 0.92185662718874 15.999 > 1 4 O 0.06837200177623 0.25000000000000 0.07814337281126 15.999 > 4 5 O 0.06837200177623 0.58333333333333 0.07814337281126 15.999 > 4 6 O 0.06837200177623 0.91666666666667 0.07814337281126 15.999 > 4 7 O 0.43162799822377 0.08333333333333 0.57814337281126 15.999 > 7 8 O 0.43162799822377 0.41666666666667 0.57814337281126 15.999 > 7 9 O 0.43162799822377 0.75000000000000 0.57814337281126 15.999 > 7 10 O 0.56837200177623 0.25000000000000 0.42185662718874 15.999 > 10 11 O 0.56837200177623 0.58333333333333 0.42185662718874 15.999 > 10 12 O 0.56837200177623 0.91666666666667 0.42185662718874 15.999 > 10 13 O 0.01099370307226 0.08333333333333 0.28227822672291 15.999 > 13 14 O 0.01099370307226 0.41666666666667 0.28227822672291 15.999 > 13 15 O 0.01099370307226 0.75000000000000 0.28227822672291 15.999 > 13 16 O 0.98900629692774 0.25000000000000 0.71772177327709 15.999 > 16 17 O 0.98900629692774 0.58333333333333 0.71772177327709 15.999 > 16 18 O 0.98900629692774 0.91666666666667 0.71772177327709 15.999 > 16 19 O 0.51099370307226 0.08333333333333 0.21772177327709 15.999 > 19 20 O 0.51099370307226 0.41666666666667 0.21772177327709 15.999 > 19 21 O 0.51099370307226 0.75000000000000 0.21772177327709 15.999 > 19 22 O 0.48900629692774 0.25000000000000 0.78227822672291 15.999 > 22 23 O 0.48900629692774 0.58333333333333 0.78227822672291 15.999 > 22 24 O 0.48900629692774 0.91666666666667 0.78227822672291 15.999 > 22 25 O 0.62624156334757 0.08333333333333 0.98370399987841 15.999 > 25 26 O 0.62624156334757 0.41666666666667 0.98370399987841 15.999 > 25 27 O 0.62624156334757 0.75000000000000 0.98370399987841 15.999 > 25 28 O 0.37375843665243 0.25000000000000 0.01629600012159 15.999 > 28 29 O 0.37375843665243 0.58333333333333 0.01629600012159 15.999 > 28 30 O 0.37375843665243 0.91666666666667 0.01629600012159 15.999 > 28 31 O 0.12624156334757 0.08333333333333 0.51629600012159 15.999 > 31 32 O 0.12624156334757 0.41666666666667 0.51629600012159 15.999 > 31 33 O 0.12624156334757 0.75000000000000 0.51629600012159 15.999 > 31 34 O 0.87375843665243 0.25000000000000 0.48370399987841 15.999 > 34 35 O 0.87375843665243 0.58333333333333 0.48370399987841 15.999 > 34 36 O 0.87375843665243 0.91666666666667 0.48370399987841 15.999 > 34 37 O 0.78575941535861 0.25000000000000 0.17467580303335 15.999 > 37 38 O 0.78575941535861 0.58333333333333 0.17467580303335 15.999 > 37 39 O 0.78575941535861 0.91666666666667 0.17467580303335 15.999 > 37 40 O 0.21424058464139 0.08333333333333 0.82532419696665 15.999 > 40 41 O 0.21424058464139 0.41666666666667 0.82532419696665 15.999 > 40 42 O 0.21424058464139 0.75000000000000 0.82532419696665 15.999 > 40 43 O 0.28575941535861 0.25000000000000 0.32532419696665 15.999 > 43 44 O 0.28575941535861 0.58333333333333 0.32532419696665 15.999 > 43 45 O 0.28575941535861 0.91666666666667 0.32532419696665 15.999 > 43 46 O 0.71424058464139 0.08333333333333 0.67467580303335 15.999 > 46 47 O 0.71424058464139 0.41666666666667 0.67467580303335 15.999 > 46 48 O 0.71424058464139 0.75000000000000 0.67467580303335 15.999 > 46 49 Ba 0.25107090776586 0.25000000000000 0.64759347219419 137.327 > 49 50 Ba 0.25107090776586 0.58333333333333 0.64759347219419 137.327 > 49 51 Ba 0.25107090776586 0.91666666666667 0.64759347219419 137.327 > 49 52 Ba 0.74892909223413 0.08333333333333 0.35240652780581 137.327 > 52 53 Ba 0.74892909223413 0.41666666666667 0.35240652780581 137.327 > 52 54 Ba 0.74892909223413 0.75000000000000 0.35240652780581 137.327 > 52 55 Ba 0.75107090776587 0.25000000000000 0.85240652780581 137.327 > 55 56 Ba 0.75107090776587 0.58333333333333 0.85240652780581 137.327 > 55 57 Ba 0.75107090776587 0.91666666666667 0.85240652780581 137.327 > 55 58 Ba 0.24892909223414 0.08333333333333 0.14759347219419 137.327 > 58 59 Ba 0.24892909223414 0.41666666666667 0.14759347219419 137.327 > 58 60 Ba 0.24892909223414 0.75000000000000 0.14759347219419 137.327 > 58 61 Pr 0.91577762515252 0.08333333333333 0.11015900672113 140.908 > 61 62 Pr 0.91577762515252 0.41666666666667 0.11015900672113 140.908 > 61 63 Pr 0.91577762515252 0.75000000000000 0.11015900672113 140.908 > 61 64 Pr 0.08422237484748 0.25000000000000 0.88984099327887 140.908 > 64 65 Pr 0.08422237484748 0.58333333333333 0.88984099327887 140.908 > 64 66 Pr 0.08422237484748 0.91666666666667 0.88984099327887 140.908 > 64 67 Pr 0.41577762515252 0.08333333333333 0.38984099327887 140.908 > 67 68 Pr 0.41577762515252 0.41666666666667 0.38984099327887 140.908 > 67 69 Pr 0.41577762515252 0.75000000000000 0.38984099327887 140.908 > 67 70 Pr 0.58422237484748 0.25000000000000 0.61015900672113 140.908 > 70 71 Pr 0.58422237484748 0.58333333333333 0.61015900672113 140.908 > 70 72 Pr 0.58422237484748 0.91666666666667 0.61015900672113 140.908 > 70 73 Pr 0.57331669624757 0.25000000000000 0.11365738834612 140.908 > 73 74 Pr 0.57331669624757 0.58333333333333 0.11365738834612 140.908 > 73 75 Pr 0.57331669624757 0.91666666666667 0.11365738834612 140.908 > 73 76 Pr 0.42668330375243 0.08333333333333 0.88634261165388 140.908 > 76 77 Pr 0.42668330375243 0.41666666666667 0.88634261165388 140.908 > 76 78 Pr 0.42668330375243 0.75000000000000 0.88634261165388 140.908 > 76 79 Pr 0.07331669624757 0.25000000000000 0.38634261165388 140.908 > 79 80 Pr 0.07331669624757 0.58333333333333 0.38634261165388 140.908 > 79 81 Pr 0.07331669624757 0.91666666666667 0.38634261165388 140.908 > 79 82 Pr 0.92668330375243 0.08333333333333 0.61365738834612 140.908 > 82 83 Pr 0.92668330375243 0.41666666666667 0.61365738834612 140.908 > 82 84 Pr 0.92668330375243 0.75000000000000 0.61365738834612 140.908 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5633882 0.0000000 0.0000000 0.0000000 4.7710687 0.0000000 0.0000000 0.0000000 4.6496786 -------------------------- Born effective charges -------------------------- 1 O -2.5339992 0.0000000 -0.0269984 0.0000000 -2.8528990 0.0000000 0.1136748 0.0000000 -2.5972893 2 O -2.5339992 0.0000000 -0.0269984 0.0000000 -2.8528990 0.0000000 0.1136748 0.0000000 -2.5972893 3 O -2.5339992 0.0000000 0.0269984 0.0000000 -2.8528990 0.0000000 -0.1136748 0.0000000 -2.5972893 4 O -2.5339992 0.0000000 0.0269984 0.0000000 -2.8528990 0.0000000 -0.1136748 0.0000000 -2.5972893 5 O -2.1537553 0.0000000 -0.4372229 0.0000000 -2.7814320 0.0000000 -0.5820107 0.0000000 -3.1914195 6 O -2.1537553 0.0000000 -0.4372229 0.0000000 -2.7814320 0.0000000 -0.5820107 0.0000000 -3.1914195 7 O -2.1537553 0.0000000 0.4372229 0.0000000 -2.7814320 0.0000000 0.5820107 0.0000000 -3.1914195 8 O -2.1537553 0.0000000 0.4372229 0.0000000 -2.7814320 0.0000000 0.5820107 0.0000000 -3.1914195 9 O -2.5077962 0.0000000 0.0657851 0.0000000 -2.7828233 0.0000000 0.0402659 0.0000000 -2.6525395 10 O -2.5077962 0.0000000 0.0657851 0.0000000 -2.7828233 0.0000000 0.0402659 0.0000000 -2.6525395 11 O -2.5077962 0.0000000 -0.0657851 0.0000000 -2.7828233 0.0000000 -0.0402659 0.0000000 -2.6525395 12 O -2.5077962 0.0000000 -0.0657851 0.0000000 -2.7828233 0.0000000 -0.0402659 0.0000000 -2.6525395 13 O -3.0553668 0.0000000 0.0867061 0.0000000 -2.8735192 0.0000000 0.0842227 0.0000000 -2.1909756 14 O -3.0553668 0.0000000 0.0867061 0.0000000 -2.8735192 0.0000000 0.0842227 0.0000000 -2.1909756 15 O -3.0553668 0.0000000 -0.0867061 0.0000000 -2.8735192 0.0000000 -0.0842227 0.0000000 -2.1909756 16 O -3.0553668 0.0000000 -0.0867061 0.0000000 -2.8735192 0.0000000 -0.0842227 0.0000000 -2.1909756 17 Ba 2.7953229 0.0000000 0.0839229 0.0000000 2.5966848 0.0000000 0.0130538 0.0000000 2.5930310 18 Ba 2.7953229 0.0000000 0.0839229 0.0000000 2.5966848 0.0000000 0.0130538 0.0000000 2.5930310 19 Ba 2.7953229 0.0000000 -0.0839229 0.0000000 2.5966848 0.0000000 -0.0130538 0.0000000 2.5930310 20 Ba 2.7953229 0.0000000 -0.0839229 0.0000000 2.5966848 0.0000000 -0.0130538 0.0000000 2.5930310 21 Pr 3.6726970 0.0000000 -0.2225240 0.0000000 4.2042104 0.0000000 -0.1420662 0.0000000 4.2581699 22 Pr 3.6726970 0.0000000 -0.2225240 0.0000000 4.2042104 0.0000000 -0.1420662 0.0000000 4.2581699 23 Pr 3.6726970 0.0000000 0.2225240 0.0000000 4.2042104 0.0000000 0.1420662 0.0000000 4.2581699 24 Pr 3.6726970 0.0000000 0.2225240 0.0000000 4.2042104 0.0000000 0.1420662 0.0000000 4.2581699 25 Pr 3.7828977 0.0000000 0.2351853 0.0000000 4.4897783 0.0000000 0.1115778 0.0000000 3.7810230 26 Pr 3.7828977 0.0000000 0.2351853 0.0000000 4.4897783 0.0000000 0.1115778 0.0000000 3.7810230 27 Pr 3.7828977 0.0000000 -0.2351853 0.0000000 4.4897783 0.0000000 -0.1115778 0.0000000 3.7810230 28 Pr 3.7828977 0.0000000 -0.2351853 0.0000000 4.4897783 0.0000000 -0.1115778 0.0000000 3.7810230 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 03:16:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:16:58]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 3.631307420000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): 1 O 0.93162799822377 0.25000000000000 0.92185662718874 15.999 2 O 0.06837200177623 0.75000000000000 0.07814337281126 15.999 3 O 0.43162799822377 0.25000000000000 0.57814337281126 15.999 4 O 0.56837200177623 0.75000000000000 0.42185662718874 15.999 5 O 0.01099370307226 0.25000000000000 0.28227822672291 15.999 6 O 0.98900629692774 0.75000000000000 0.71772177327709 15.999 7 O 0.51099370307226 0.25000000000000 0.21772177327709 15.999 8 O 0.48900629692774 0.75000000000000 0.78227822672291 15.999 9 O 0.62624156334757 0.25000000000000 0.98370399987841 15.999 10 O 0.37375843665243 0.75000000000000 0.01629600012159 15.999 11 O 0.12624156334757 0.25000000000000 0.51629600012159 15.999 12 O 0.87375843665243 0.75000000000000 0.48370399987841 15.999 13 O 0.78575941535861 0.75000000000000 0.17467580303335 15.999 14 O 0.21424058464139 0.25000000000000 0.82532419696665 15.999 15 O 0.28575941535861 0.75000000000000 0.32532419696665 15.999 16 O 0.71424058464139 0.25000000000000 0.67467580303335 15.999 17 Ba 0.25107090776586 0.75000000000000 0.64759347219419 137.327 18 Ba 0.74892909223413 0.25000000000000 0.35240652780581 137.327 19 Ba 0.75107090776587 0.75000000000000 0.85240652780581 137.327 20 Ba 0.24892909223414 0.25000000000000 0.14759347219419 137.327 21 Pr 0.91577762515252 0.25000000000000 0.11015900672113 140.908 22 Pr 0.08422237484748 0.75000000000000 0.88984099327887 140.908 23 Pr 0.41577762515252 0.25000000000000 0.38984099327887 140.908 24 Pr 0.58422237484748 0.75000000000000 0.61015900672113 140.908 25 Pr 0.57331669624757 0.75000000000000 0.11365738834612 140.908 26 Pr 0.42668330375243 0.25000000000000 0.88634261165388 140.908 27 Pr 0.07331669624757 0.75000000000000 0.38634261165388 140.908 28 Pr 0.92668330375243 0.25000000000000 0.61365738834612 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.570631420000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.893922260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.509940699999996 Atomic positions (fractional): 1 O 0.93162799822377 0.08333333333333 0.92185662718874 15.999 > 1 2 O 0.93162799822377 0.41666666666667 0.92185662718874 15.999 > 1 3 O 0.93162799822377 0.75000000000000 0.92185662718874 15.999 > 1 4 O 0.06837200177623 0.25000000000000 0.07814337281126 15.999 > 4 5 O 0.06837200177623 0.58333333333333 0.07814337281126 15.999 > 4 6 O 0.06837200177623 0.91666666666667 0.07814337281126 15.999 > 4 7 O 0.43162799822377 0.08333333333333 0.57814337281126 15.999 > 7 8 O 0.43162799822377 0.41666666666667 0.57814337281126 15.999 > 7 9 O 0.43162799822377 0.75000000000000 0.57814337281126 15.999 > 7 10 O 0.56837200177623 0.25000000000000 0.42185662718874 15.999 > 10 11 O 0.56837200177623 0.58333333333333 0.42185662718874 15.999 > 10 12 O 0.56837200177623 0.91666666666667 0.42185662718874 15.999 > 10 13 O 0.01099370307226 0.08333333333333 0.28227822672291 15.999 > 13 14 O 0.01099370307226 0.41666666666667 0.28227822672291 15.999 > 13 15 O 0.01099370307226 0.75000000000000 0.28227822672291 15.999 > 13 16 O 0.98900629692774 0.25000000000000 0.71772177327709 15.999 > 16 17 O 0.98900629692774 0.58333333333333 0.71772177327709 15.999 > 16 18 O 0.98900629692774 0.91666666666667 0.71772177327709 15.999 > 16 19 O 0.51099370307226 0.08333333333333 0.21772177327709 15.999 > 19 20 O 0.51099370307226 0.41666666666667 0.21772177327709 15.999 > 19 21 O 0.51099370307226 0.75000000000000 0.21772177327709 15.999 > 19 22 O 0.48900629692774 0.25000000000000 0.78227822672291 15.999 > 22 23 O 0.48900629692774 0.58333333333333 0.78227822672291 15.999 > 22 24 O 0.48900629692774 0.91666666666667 0.78227822672291 15.999 > 22 25 O 0.62624156334757 0.08333333333333 0.98370399987841 15.999 > 25 26 O 0.62624156334757 0.41666666666667 0.98370399987841 15.999 > 25 27 O 0.62624156334757 0.75000000000000 0.98370399987841 15.999 > 25 28 O 0.37375843665243 0.25000000000000 0.01629600012159 15.999 > 28 29 O 0.37375843665243 0.58333333333333 0.01629600012159 15.999 > 28 30 O 0.37375843665243 0.91666666666667 0.01629600012159 15.999 > 28 31 O 0.12624156334757 0.08333333333333 0.51629600012159 15.999 > 31 32 O 0.12624156334757 0.41666666666667 0.51629600012159 15.999 > 31 33 O 0.12624156334757 0.75000000000000 0.51629600012159 15.999 > 31 34 O 0.87375843665243 0.25000000000000 0.48370399987841 15.999 > 34 35 O 0.87375843665243 0.58333333333333 0.48370399987841 15.999 > 34 36 O 0.87375843665243 0.91666666666667 0.48370399987841 15.999 > 34 37 O 0.78575941535861 0.25000000000000 0.17467580303335 15.999 > 37 38 O 0.78575941535861 0.58333333333333 0.17467580303335 15.999 > 37 39 O 0.78575941535861 0.91666666666667 0.17467580303335 15.999 > 37 40 O 0.21424058464139 0.08333333333333 0.82532419696665 15.999 > 40 41 O 0.21424058464139 0.41666666666667 0.82532419696665 15.999 > 40 42 O 0.21424058464139 0.75000000000000 0.82532419696665 15.999 > 40 43 O 0.28575941535861 0.25000000000000 0.32532419696665 15.999 > 43 44 O 0.28575941535861 0.58333333333333 0.32532419696665 15.999 > 43 45 O 0.28575941535861 0.91666666666667 0.32532419696665 15.999 > 43 46 O 0.71424058464139 0.08333333333333 0.67467580303335 15.999 > 46 47 O 0.71424058464139 0.41666666666667 0.67467580303335 15.999 > 46 48 O 0.71424058464139 0.75000000000000 0.67467580303335 15.999 > 46 49 Ba 0.25107090776586 0.25000000000000 0.64759347219419 137.327 > 49 50 Ba 0.25107090776586 0.58333333333333 0.64759347219419 137.327 > 49 51 Ba 0.25107090776586 0.91666666666667 0.64759347219419 137.327 > 49 52 Ba 0.74892909223413 0.08333333333333 0.35240652780581 137.327 > 52 53 Ba 0.74892909223413 0.41666666666667 0.35240652780581 137.327 > 52 54 Ba 0.74892909223413 0.75000000000000 0.35240652780581 137.327 > 52 55 Ba 0.75107090776587 0.25000000000000 0.85240652780581 137.327 > 55 56 Ba 0.75107090776587 0.58333333333333 0.85240652780581 137.327 > 55 57 Ba 0.75107090776587 0.91666666666667 0.85240652780581 137.327 > 55 58 Ba 0.24892909223414 0.08333333333333 0.14759347219419 137.327 > 58 59 Ba 0.24892909223414 0.41666666666667 0.14759347219419 137.327 > 58 60 Ba 0.24892909223414 0.75000000000000 0.14759347219419 137.327 > 58 61 Pr 0.91577762515252 0.08333333333333 0.11015900672113 140.908 > 61 62 Pr 0.91577762515252 0.41666666666667 0.11015900672113 140.908 > 61 63 Pr 0.91577762515252 0.75000000000000 0.11015900672113 140.908 > 61 64 Pr 0.08422237484748 0.25000000000000 0.88984099327887 140.908 > 64 65 Pr 0.08422237484748 0.58333333333333 0.88984099327887 140.908 > 64 66 Pr 0.08422237484748 0.91666666666667 0.88984099327887 140.908 > 64 67 Pr 0.41577762515252 0.08333333333333 0.38984099327887 140.908 > 67 68 Pr 0.41577762515252 0.41666666666667 0.38984099327887 140.908 > 67 69 Pr 0.41577762515252 0.75000000000000 0.38984099327887 140.908 > 67 70 Pr 0.58422237484748 0.25000000000000 0.61015900672113 140.908 > 70 71 Pr 0.58422237484748 0.58333333333333 0.61015900672113 140.908 > 70 72 Pr 0.58422237484748 0.91666666666667 0.61015900672113 140.908 > 70 73 Pr 0.57331669624757 0.25000000000000 0.11365738834612 140.908 > 73 74 Pr 0.57331669624757 0.58333333333333 0.11365738834612 140.908 > 73 75 Pr 0.57331669624757 0.91666666666667 0.11365738834612 140.908 > 73 76 Pr 0.42668330375243 0.08333333333333 0.88634261165388 140.908 > 76 77 Pr 0.42668330375243 0.41666666666667 0.88634261165388 140.908 > 76 78 Pr 0.42668330375243 0.75000000000000 0.88634261165388 140.908 > 76 79 Pr 0.07331669624757 0.25000000000000 0.38634261165388 140.908 > 79 80 Pr 0.07331669624757 0.58333333333333 0.38634261165388 140.908 > 79 81 Pr 0.07331669624757 0.91666666666667 0.38634261165388 140.908 > 79 82 Pr 0.92668330375243 0.08333333333333 0.61365738834612 140.908 > 82 83 Pr 0.92668330375243 0.41666666666667 0.61365738834612 140.908 > 82 84 Pr 0.92668330375243 0.75000000000000 0.61365738834612 140.908 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5633882 0.0000000 0.0000000 0.0000000 4.7710687 0.0000000 0.0000000 0.0000000 4.6496786 -------------------------- Born effective charges -------------------------- 1 O -2.5339992 0.0000000 -0.0269984 0.0000000 -2.8528990 0.0000000 0.1136748 0.0000000 -2.5972893 2 O -2.5339992 0.0000000 -0.0269984 0.0000000 -2.8528990 0.0000000 0.1136748 0.0000000 -2.5972893 3 O -2.5339992 0.0000000 0.0269984 0.0000000 -2.8528990 0.0000000 -0.1136748 0.0000000 -2.5972893 4 O -2.5339992 0.0000000 0.0269984 0.0000000 -2.8528990 0.0000000 -0.1136748 0.0000000 -2.5972893 5 O -2.1537553 0.0000000 -0.4372229 0.0000000 -2.7814320 0.0000000 -0.5820107 0.0000000 -3.1914195 6 O -2.1537553 0.0000000 -0.4372229 0.0000000 -2.7814320 0.0000000 -0.5820107 0.0000000 -3.1914195 7 O -2.1537553 0.0000000 0.4372229 0.0000000 -2.7814320 0.0000000 0.5820107 0.0000000 -3.1914195 8 O -2.1537553 0.0000000 0.4372229 0.0000000 -2.7814320 0.0000000 0.5820107 0.0000000 -3.1914195 9 O -2.5077962 0.0000000 0.0657851 0.0000000 -2.7828233 0.0000000 0.0402659 0.0000000 -2.6525395 10 O -2.5077962 0.0000000 0.0657851 0.0000000 -2.7828233 0.0000000 0.0402659 0.0000000 -2.6525395 11 O -2.5077962 0.0000000 -0.0657851 0.0000000 -2.7828233 0.0000000 -0.0402659 0.0000000 -2.6525395 12 O -2.5077962 0.0000000 -0.0657851 0.0000000 -2.7828233 0.0000000 -0.0402659 0.0000000 -2.6525395 13 O -3.0553668 0.0000000 0.0867061 0.0000000 -2.8735192 0.0000000 0.0842227 0.0000000 -2.1909756 14 O -3.0553668 0.0000000 0.0867061 0.0000000 -2.8735192 0.0000000 0.0842227 0.0000000 -2.1909756 15 O -3.0553668 0.0000000 -0.0867061 0.0000000 -2.8735192 0.0000000 -0.0842227 0.0000000 -2.1909756 16 O -3.0553668 0.0000000 -0.0867061 0.0000000 -2.8735192 0.0000000 -0.0842227 0.0000000 -2.1909756 17 Ba 2.7953229 0.0000000 0.0839229 0.0000000 2.5966848 0.0000000 0.0130538 0.0000000 2.5930310 18 Ba 2.7953229 0.0000000 0.0839229 0.0000000 2.5966848 0.0000000 0.0130538 0.0000000 2.5930310 19 Ba 2.7953229 0.0000000 -0.0839229 0.0000000 2.5966848 0.0000000 -0.0130538 0.0000000 2.5930310 20 Ba 2.7953229 0.0000000 -0.0839229 0.0000000 2.5966848 0.0000000 -0.0130538 0.0000000 2.5930310 21 Pr 3.6726970 0.0000000 -0.2225240 0.0000000 4.2042104 0.0000000 -0.1420662 0.0000000 4.2581699 22 Pr 3.6726970 0.0000000 -0.2225240 0.0000000 4.2042104 0.0000000 -0.1420662 0.0000000 4.2581699 23 Pr 3.6726970 0.0000000 0.2225240 0.0000000 4.2042104 0.0000000 0.1420662 0.0000000 4.2581699 24 Pr 3.6726970 0.0000000 0.2225240 0.0000000 4.2042104 0.0000000 0.1420662 0.0000000 4.2581699 25 Pr 3.7828977 0.0000000 0.2351853 0.0000000 4.4897783 0.0000000 0.1115778 0.0000000 3.7810230 26 Pr 3.7828977 0.0000000 0.2351853 0.0000000 4.4897783 0.0000000 0.1115778 0.0000000 3.7810230 27 Pr 3.7828977 0.0000000 -0.2351853 0.0000000 4.4897783 0.0000000 -0.1115778 0.0000000 3.7810230 28 Pr 3.7828977 0.0000000 -0.2351853 0.0000000 4.4897783 0.0000000 -0.1115778 0.0000000 3.7810230 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzy) -0.00000000 (yzy) -0.00000000 (yyz) 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 14 4 ] 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: 0.53, Number of G-points: 289, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 72 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 1.470 ( 0.000 0.000 0.000) 0.000 1.627 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.841 ( 0.000 0.000 0.000) 0.000 1.894 ( 0.000 0.000 0.000) 0.000 1.966 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.184 ( 0.000 0.000 0.000) 0.000 2.256 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.430 ( 0.000 0.000 0.000) 0.000 2.462 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.594 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.813 ( 0.000 0.000 0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 3.018 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.502 ( 0.000 0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.848 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.125 ( 0.000 0.000 0.000) 0.000 4.468 ( 0.000 0.000 0.000) 0.000 4.507 ( 0.000 0.000 0.000) 0.000 4.665 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 0.000 0.000) 0.000 4.802 ( 0.000 0.000 0.000) 0.000 5.080 ( 0.000 0.000 0.000) 0.000 5.216 ( 0.000 0.000 0.000) 0.000 5.316 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 6.084 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 6.822 ( 0.000 0.000 0.000) 0.000 6.875 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.220 ( 0.000 0.000 0.000) 0.000 7.324 ( 0.000 0.000 0.000) 0.000 7.343 ( 0.000 0.000 0.000) 0.000 7.350 ( 0.000 0.000 0.000) 0.000 7.418 ( 0.000 0.000 0.000) 0.000 7.475 ( 0.000 0.000 0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.879 ( 0.000 0.000 0.000) 0.000 7.971 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 8.536 ( 0.000 0.000 0.000) 0.000 8.987 ( 0.000 0.000 0.000) 0.000 9.122 ( 0.000 0.000 0.000) 0.000 9.266 ( 0.000 0.000 0.000) 0.000 9.397 ( 0.000 0.000 0.000) 0.000 9.585 ( 0.000 0.000 0.000) 0.000 9.715 ( 0.000 0.000 0.000) 0.000 9.868 ( 0.000 0.000 0.000) 0.000 9.990 ( 0.000 0.000 0.000) 0.000 10.084 ( 0.000 0.000 0.000) 0.000 10.642 ( 0.000 0.000 0.000) 0.000 10.723 ( 0.000 0.000 0.000) 0.000 11.212 ( 0.000 0.000 0.000) 0.000 11.509 ( 0.000 0.000 0.000) 0.000 11.571 ( 0.000 0.000 0.000) 0.000 11.584 ( 0.000 0.000 0.000) 0.000 11.594 ( 0.000 0.000 0.000) 0.000 11.597 ( 0.000 0.000 0.000) 0.000 11.656 ( 0.000 0.000 0.000) 0.000 12.401 ( 0.000 0.000 0.000) 0.000 12.488 ( 0.000 0.000 0.000) 0.000 12.750 ( 0.000 0.000 0.000) 0.000 12.802 ( 0.000 0.000 0.000) 0.000 14.561 ( 0.000 0.000 0.000) 0.000 14.766 ( 0.000 0.000 0.000) 0.000 14.951 ( 0.000 0.000 0.000) 0.000 15.983 ( 0.000 0.000 0.000) 0.000 16.199 ( 0.000 0.000 0.000) 0.000 16.317 ( 0.000 0.000 0.000) 0.000 16.445 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 24.747 0.000 0.000) 24.747 0.495 ( 25.613 0.000 0.000) 25.613 0.787 ( 41.925 0.000 0.000) 41.925 1.484 ( 0.915 0.000 0.000) 0.915 1.633 ( 0.380 0.000 0.000) 0.380 1.713 ( -11.528 0.000 0.000) 11.528 1.715 ( -14.138 0.000 0.000) 14.138 1.886 ( -0.557 0.000 0.000) 0.557 1.954 ( -0.614 0.000 0.000) 0.614 1.965 ( 16.332 0.000 0.000) 16.332 2.011 ( -3.023 0.000 0.000) 3.023 2.203 ( 1.717 0.000 0.000) 1.717 2.232 ( -3.970 0.000 0.000) 3.970 2.255 ( -0.095 0.000 0.000) 0.095 2.481 ( 3.279 0.000 0.000) 3.279 2.503 ( 3.336 0.000 0.000) 3.336 2.592 ( -0.220 0.000 0.000) 0.220 2.640 ( 9.667 0.000 0.000) 9.667 2.757 ( -2.118 0.000 0.000) 2.118 2.835 ( 2.318 0.000 0.000) 2.318 2.955 ( 4.360 0.000 0.000) 4.360 3.025 ( -2.026 0.000 0.000) 2.026 3.045 ( 3.972 0.000 0.000) 3.972 3.223 ( -23.418 0.000 0.000) 23.418 3.638 ( 4.987 0.000 0.000) 4.987 3.700 ( 7.288 0.000 0.000) 7.288 3.867 ( -10.330 0.000 0.000) 10.330 3.929 ( -16.177 0.000 0.000) 16.177 4.196 ( 3.594 0.000 0.000) 3.594 4.461 ( -2.679 0.000 0.000) 2.679 4.619 ( 9.254 0.000 0.000) 9.254 4.685 ( -14.594 0.000 0.000) 14.594 4.707 ( -4.327 0.000 0.000) 4.327 4.757 ( 2.610 0.000 0.000) 2.610 4.975 ( 1.082 0.000 0.000) 1.082 5.307 ( -3.026 0.000 0.000) 3.026 5.395 ( 10.580 0.000 0.000) 10.580 5.598 ( 2.730 0.000 0.000) 2.730 5.601 ( -8.269 0.000 0.000) 8.269 6.079 ( -4.277 0.000 0.000) 4.277 6.577 ( 1.649 0.000 0.000) 1.649 6.783 ( -3.689 0.000 0.000) 3.689 7.066 ( 4.562 0.000 0.000) 4.562 7.188 ( -0.005 0.000 0.000) 0.005 7.219 ( 0.027 0.000 0.000) 0.027 7.301 ( -3.344 0.000 0.000) 3.344 7.449 ( 7.917 0.000 0.000) 7.917 7.453 ( 3.409 0.000 0.000) 3.409 7.549 ( 5.790 0.000 0.000) 5.790 7.716 ( 1.706 0.000 0.000) 1.706 7.965 ( -0.413 0.000 0.000) 0.413 8.026 ( -0.985 0.000 0.000) 0.985 8.084 ( 18.620 0.000 0.000) 18.620 8.540 ( 0.999 0.000 0.000) 0.999 8.869 ( -9.303 0.000 0.000) 9.303 9.026 ( -9.099 0.000 0.000) 9.099 9.272 ( 0.691 0.000 0.000) 0.691 9.379 ( -1.786 0.000 0.000) 1.786 9.515 ( -4.715 0.000 0.000) 4.715 9.841 ( 8.006 0.000 0.000) 8.006 10.001 ( 1.071 0.000 0.000) 1.071 10.012 ( 12.265 0.000 0.000) 12.265 10.077 ( -0.771 0.000 0.000) 0.771 10.220 ( -15.585 0.000 0.000) 15.585 10.692 ( -3.021 0.000 0.000) 3.021 10.809 ( 6.363 0.000 0.000) 6.363 11.231 ( 1.889 0.000 0.000) 1.889 11.434 ( -6.770 0.000 0.000) 6.770 11.572 ( 0.184 0.000 0.000) 0.184 11.584 ( -0.089 0.000 0.000) 0.089 11.594 ( 0.006 0.000 0.000) 0.006 11.596 ( -0.053 0.000 0.000) 0.053 12.367 ( -2.467 0.000 0.000) 2.467 12.382 ( -1.842 0.000 0.000) 1.842 12.755 ( 0.497 0.000 0.000) 0.497 12.795 ( -0.686 0.000 0.000) 0.686 14.533 ( 3.980 0.000 0.000) 3.980 14.759 ( -0.949 0.000 0.000) 0.949 14.989 ( 3.475 0.000 0.000) 3.475 15.150 ( -1.345 0.000 0.000) 1.345 16.066 ( 0.762 0.000 0.000) 0.762 16.186 ( -1.484 0.000 0.000) 1.484 16.331 ( 1.127 0.000 0.000) 1.127 16.408 ( -3.170 0.000 0.000) 3.170 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 23.338 0.000 0.000) 23.338 0.959 ( 23.161 0.000 0.000) 23.161 1.353 ( -17.390 0.000 0.000) 17.390 1.357 ( -21.165 0.000 0.000) 21.165 1.560 ( 37.270 0.000 0.000) 37.270 1.588 ( 1.236 0.000 0.000) 1.236 1.626 ( -1.457 0.000 0.000) 1.457 1.891 ( 1.505 0.000 0.000) 1.505 1.943 ( -3.195 0.000 0.000) 3.195 1.943 ( -2.989 0.000 0.000) 2.989 2.147 ( -0.371 0.000 0.000) 0.371 2.234 ( 1.301 0.000 0.000) 1.301 2.250 ( -0.498 0.000 0.000) 0.498 2.374 ( 19.849 0.000 0.000) 19.849 2.376 ( -20.250 0.000 0.000) 20.250 2.557 ( 2.088 0.000 0.000) 2.088 2.583 ( -0.804 0.000 0.000) 0.804 2.660 ( -7.981 0.000 0.000) 7.981 2.738 ( 0.678 0.000 0.000) 0.678 2.784 ( -10.832 0.000 0.000) 10.832 2.897 ( 3.895 0.000 0.000) 3.895 2.970 ( -3.583 0.000 0.000) 3.583 3.186 ( 15.219 0.000 0.000) 15.219 3.223 ( 14.218 0.000 0.000) 14.218 3.571 ( -18.589 0.000 0.000) 18.589 3.582 ( -16.497 0.000 0.000) 16.497 3.781 ( 8.056 0.000 0.000) 8.056 3.858 ( 3.427 0.000 0.000) 3.427 4.282 ( 5.137 0.000 0.000) 5.137 4.383 ( -5.758 0.000 0.000) 5.758 4.435 ( -5.568 0.000 0.000) 5.568 4.526 ( -11.289 0.000 0.000) 11.289 4.757 ( 5.006 0.000 0.000) 5.006 4.806 ( 0.119 0.000 0.000) 0.119 5.063 ( 5.788 0.000 0.000) 5.788 5.181 ( -7.363 0.000 0.000) 7.363 5.546 ( 3.707 0.000 0.000) 3.707 5.557 ( 0.947 0.000 0.000) 0.947 5.698 ( 9.302 0.000 0.000) 9.302 5.913 ( -11.636 0.000 0.000) 11.636 6.624 ( 3.367 0.000 0.000) 3.367 6.701 ( -4.536 0.000 0.000) 4.536 7.172 ( 4.590 0.000 0.000) 4.590 7.203 ( 0.735 0.000 0.000) 0.735 7.225 ( 0.695 0.000 0.000) 0.695 7.250 ( -1.985 0.000 0.000) 1.985 7.520 ( 3.057 0.000 0.000) 3.057 7.545 ( 1.342 0.000 0.000) 1.342 7.657 ( 5.135 0.000 0.000) 5.135 7.724 ( -1.524 0.000 0.000) 1.524 7.969 ( 1.083 0.000 0.000) 1.083 7.999 ( -1.775 0.000 0.000) 1.775 8.453 ( 17.402 0.000 0.000) 17.402 8.614 ( 7.512 0.000 0.000) 7.512 8.697 ( -9.200 0.000 0.000) 9.200 8.816 ( -12.163 0.000 0.000) 12.163 9.295 ( 1.766 0.000 0.000) 1.766 9.337 ( -2.441 0.000 0.000) 2.441 9.497 ( 5.011 0.000 0.000) 5.011 9.720 ( -16.119 0.000 0.000) 16.119 10.027 ( 1.563 0.000 0.000) 1.563 10.056 ( -1.381 0.000 0.000) 1.381 10.193 ( 7.751 0.000 0.000) 7.751 10.229 ( 7.001 0.000 0.000) 7.001 10.650 ( 1.349 0.000 0.000) 1.349 10.784 ( -8.343 0.000 0.000) 8.343 11.276 ( 2.525 0.000 0.000) 2.525 11.326 ( -3.527 0.000 0.000) 3.527 11.577 ( 0.250 0.000 0.000) 0.250 11.581 ( -0.187 0.000 0.000) 0.187 11.594 ( 0.030 0.000 0.000) 0.030 11.595 ( -0.063 0.000 0.000) 0.063 12.332 ( -0.713 0.000 0.000) 0.713 12.344 ( -1.751 0.000 0.000) 1.751 12.766 ( 0.695 0.000 0.000) 0.695 12.780 ( -0.784 0.000 0.000) 0.784 14.629 ( 5.595 0.000 0.000) 5.595 14.720 ( -3.471 0.000 0.000) 3.471 15.059 ( 3.476 0.000 0.000) 3.476 15.114 ( -2.406 0.000 0.000) 2.406 16.093 ( 2.123 0.000 0.000) 2.123 16.142 ( -2.854 0.000 0.000) 2.854 16.346 ( 0.417 0.000 0.000) 0.417 16.360 ( -1.490 0.000 0.000) 1.490 ======================= Grid point 5 (4/72) ======================= q-point: ( 0.00 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 0.000 25.535 0.000) 25.535 0.560 ( 0.000 27.848 0.000) 27.848 1.093 ( 0.000 54.284 0.000) 54.284 1.690 ( 0.000 19.727 0.000) 19.727 1.739 ( 0.000 2.928 0.000) 2.928 1.757 ( 0.000 10.701 0.000) 10.701 1.847 ( 0.000 8.406 0.000) 8.406 1.954 ( 0.000 8.652 0.000) 8.652 1.989 ( 0.000 3.979 0.000) 3.979 2.118 ( 0.000 18.338 0.000) 18.338 2.224 ( 0.000 17.263 0.000) 17.263 2.270 ( 0.000 1.316 0.000) 1.316 2.332 ( 0.000 12.968 0.000) 12.968 2.426 ( 0.000 -0.246 0.000) 0.246 2.456 ( 0.000 15.071 0.000) 15.071 2.489 ( 0.000 -0.643 0.000) 0.643 2.643 ( 0.000 16.549 0.000) 16.549 2.680 ( 0.000 -0.841 0.000) 0.841 2.777 ( 0.000 17.201 0.000) 17.201 2.925 ( 0.000 2.368 0.000) 2.368 3.012 ( 0.000 -0.401 0.000) 0.401 3.101 ( 0.000 18.620 0.000) 18.620 3.222 ( 0.000 16.962 0.000) 16.962 3.489 ( 0.000 6.099 0.000) 6.099 3.526 ( 0.000 3.709 0.000) 3.709 3.670 ( 0.000 6.323 0.000) 6.323 3.881 ( 0.000 4.198 0.000) 4.198 3.965 ( 0.000 -1.745 0.000) 1.745 4.135 ( 0.000 1.101 0.000) 1.101 4.444 ( 0.000 -2.502 0.000) 2.502 4.496 ( 0.000 -0.333 0.000) 0.333 4.637 ( 0.000 -2.701 0.000) 2.701 4.729 ( 0.000 -0.337 0.000) 0.337 4.834 ( 0.000 3.366 0.000) 3.366 5.013 ( 0.000 -5.997 0.000) 5.997 5.205 ( 0.000 -0.779 0.000) 0.779 5.342 ( 0.000 2.559 0.000) 2.559 5.521 ( 0.000 -4.465 0.000) 4.465 5.647 ( 0.000 -3.422 0.000) 3.422 5.998 ( 0.000 -7.956 0.000) 7.956 6.846 ( 0.000 -2.383 0.000) 2.383 6.939 ( 0.000 5.341 0.000) 5.341 7.168 ( 0.000 -2.656 0.000) 2.656 7.243 ( 0.000 5.770 0.000) 5.770 7.274 ( 0.000 -2.892 0.000) 2.892 7.302 ( 0.000 0.451 0.000) 0.451 7.425 ( 0.000 6.558 0.000) 6.558 7.433 ( 0.000 2.104 0.000) 2.104 7.710 ( 0.000 19.320 0.000) 19.320 7.850 ( 0.000 13.779 0.000) 13.779 7.928 ( 0.000 5.058 0.000) 5.058 8.120 ( 0.000 14.472 0.000) 14.472 8.171 ( 0.000 11.821 0.000) 11.821 8.532 ( 0.000 -0.132 0.000) 0.132 8.911 ( 0.000 -12.787 0.000) 12.787 9.002 ( 0.000 2.015 0.000) 2.015 9.286 ( 0.000 -6.144 0.000) 6.144 9.462 ( 0.000 12.869 0.000) 12.869 9.509 ( 0.000 -7.488 0.000) 7.488 9.761 ( 0.000 3.906 0.000) 3.906 9.835 ( 0.000 -14.261 0.000) 14.261 9.953 ( 0.000 7.258 0.000) 7.258 10.039 ( 0.000 -4.383 0.000) 4.383 10.588 ( 0.000 -5.178 0.000) 5.178 10.729 ( 0.000 0.590 0.000) 0.590 10.994 ( 0.000 0.274 0.000) 0.274 11.172 ( 0.000 -4.311 0.000) 4.311 11.351 ( 0.000 -18.229 0.000) 18.229 11.544 ( 0.000 -3.451 0.000) 3.451 11.577 ( 0.000 6.554 0.000) 6.554 11.621 ( 0.000 2.784 0.000) 2.784 11.716 ( 0.000 2.451 0.000) 2.451 12.407 ( 0.000 -8.899 0.000) 8.899 12.433 ( 0.000 1.752 0.000) 1.752 12.691 ( 0.000 -5.953 0.000) 5.953 12.693 ( 0.000 -10.702 0.000) 10.702 14.616 ( 0.000 4.358 0.000) 4.358 14.760 ( 0.000 -0.597 0.000) 0.597 14.912 ( 0.000 -3.755 0.000) 3.755 15.335 ( 0.000 -2.132 0.000) 2.132 15.912 ( 0.000 -7.039 0.000) 7.039 16.110 ( 0.000 -8.896 0.000) 8.896 16.225 ( 0.000 -9.069 0.000) 9.069 16.330 ( 0.000 -11.293 0.000) 11.293 ======================= Grid point 6 (5/72) ======================= q-point: ( 0.20 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.625 ( 16.289 16.802 0.000) 23.402 0.726 ( 15.183 20.572 0.000) 25.568 1.364 ( 22.997 42.701 0.000) 48.500 1.689 ( -7.764 1.546 0.000) 7.917 1.702 ( 0.359 19.218 0.000) 19.221 1.783 ( 0.391 14.158 0.000) 14.163 1.834 ( -11.425 10.489 0.000) 15.509 1.957 ( 13.235 4.022 0.000) 13.833 1.992 ( 1.039 3.906 0.000) 4.042 2.137 ( 0.802 18.366 0.000) 18.384 2.176 ( -4.761 15.277 0.000) 16.002 2.230 ( -2.145 1.334 0.000) 2.526 2.351 ( 1.664 12.908 0.000) 13.014 2.434 ( -1.664 14.318 0.000) 14.415 2.474 ( 4.495 0.721 0.000) 4.552 2.620 ( 9.576 -0.518 0.000) 9.591 2.651 ( 0.533 9.958 0.000) 9.973 2.717 ( 2.236 3.937 0.000) 4.528 2.778 ( 0.877 16.746 0.000) 16.769 2.971 ( 4.311 4.255 0.000) 6.057 3.026 ( 2.725 0.074 0.000) 2.726 3.087 ( -1.275 15.222 0.000) 15.275 3.206 ( -1.582 16.831 0.000) 16.906 3.288 ( -19.847 9.391 0.000) 21.957 3.589 ( 5.418 -2.064 0.000) 5.798 3.747 ( 6.029 5.308 0.000) 8.033 3.856 ( -5.221 2.300 0.000) 5.705 3.856 ( -9.695 -0.975 0.000) 9.744 4.174 ( 4.065 0.383 0.000) 4.083 4.434 ( -2.490 -2.500 0.000) 3.529 4.573 ( 5.171 -4.242 0.000) 6.688 4.610 ( -1.447 -3.528 0.000) 3.813 4.697 ( -13.935 1.300 0.000) 13.996 4.734 ( -0.972 -2.070 0.000) 2.287 4.961 ( 3.138 -0.446 0.000) 3.170 5.313 ( -5.455 0.759 0.000) 5.508 5.376 ( 11.038 -1.682 0.000) 11.165 5.541 ( -4.728 -2.752 0.000) 5.470 5.548 ( 2.662 -4.465 0.000) 5.199 5.993 ( -3.035 -6.016 0.000) 6.738 6.930 ( -0.648 7.112 0.000) 7.141 6.930 ( 7.203 0.830 0.000) 7.251 7.135 ( -10.819 11.199 0.000) 15.571 7.156 ( -0.813 1.772 0.000) 1.949 7.255 ( 1.314 2.660 0.000) 2.966 7.288 ( 0.293 -0.112 0.000) 0.314 7.461 ( 2.006 1.041 0.000) 2.260 7.498 ( 4.639 4.173 0.000) 6.240 7.716 ( 2.738 16.887 0.000) 17.107 7.860 ( 1.047 12.807 0.000) 12.850 8.064 ( 6.746 8.175 0.000) 10.599 8.152 ( -1.643 11.213 0.000) 11.333 8.172 ( 10.951 10.546 0.000) 15.203 8.543 ( 1.604 0.178 0.000) 1.614 8.904 ( -1.371 -9.277 0.000) 9.378 8.905 ( -7.461 3.653 0.000) 8.308 9.280 ( -9.298 -0.985 0.000) 9.350 9.314 ( 1.241 -4.933 0.000) 5.086 9.602 ( 1.128 7.965 0.000) 8.045 9.838 ( 1.038 -13.607 0.000) 13.646 9.850 ( 5.530 0.743 0.000) 5.580 9.974 ( -4.752 -5.623 0.000) 7.362 10.056 ( 10.343 2.863 0.000) 10.732 10.401 ( -17.283 2.840 0.000) 17.514 10.691 ( -3.611 -0.189 0.000) 3.616 10.937 ( -1.848 7.400 0.000) 7.627 11.178 ( 0.632 -4.014 0.000) 4.063 11.327 ( -4.421 -13.755 0.000) 14.448 11.507 ( -2.379 -7.233 0.000) 7.614 11.557 ( -7.425 -0.606 0.000) 7.449 11.568 ( 0.780 4.393 0.000) 4.462 11.664 ( 2.797 6.316 0.000) 6.908 12.351 ( -3.787 -5.607 0.000) 6.766 12.391 ( -3.803 -0.481 0.000) 3.834 12.704 ( 1.120 -5.281 0.000) 5.399 12.714 ( 1.341 -8.628 0.000) 8.731 14.611 ( 1.170 5.328 0.000) 5.455 14.757 ( -0.453 -0.169 0.000) 0.483 14.955 ( 4.047 -3.261 0.000) 5.198 15.223 ( -6.264 2.835 0.000) 6.876 15.957 ( 2.390 -9.360 0.000) 9.660 16.096 ( -1.524 -8.919 0.000) 9.048 16.240 ( 1.155 -9.005 0.000) 9.079 16.299 ( -2.592 -10.718 0.000) 11.027 ======================= Grid point 7 (6/72) ======================= q-point: ( 0.40 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 24.488 8.163 0.000) 25.813 1.060 ( 18.952 12.297 0.000) 22.592 1.420 ( -17.801 6.549 0.000) 18.967 1.485 ( -20.416 10.016 0.000) 22.740 1.767 ( 1.901 16.654 0.000) 16.762 1.786 ( 3.179 15.891 0.000) 16.206 1.831 ( 18.288 22.369 0.000) 28.893 2.024 ( 0.395 8.209 0.000) 8.218 2.082 ( -3.500 11.784 0.000) 12.293 2.091 ( 0.596 16.361 0.000) 16.372 2.194 ( 3.551 6.263 0.000) 7.200 2.357 ( -2.842 11.381 0.000) 11.730 2.367 ( 13.878 7.452 0.000) 15.752 2.433 ( 5.780 9.908 0.000) 11.471 2.500 ( -7.259 11.940 0.000) 13.973 2.617 ( -3.563 0.816 0.000) 3.655 2.675 ( -1.942 4.911 0.000) 5.281 2.706 ( -5.031 8.782 0.000) 10.120 2.825 ( 1.211 12.633 0.000) 12.691 2.855 ( -8.993 10.239 0.000) 13.628 3.109 ( 0.572 17.878 0.000) 17.888 3.132 ( 1.763 11.642 0.000) 11.775 3.184 ( 11.987 1.278 0.000) 12.055 3.209 ( 8.246 2.987 0.000) 8.770 3.530 ( -11.677 -2.997 0.000) 12.055 3.578 ( -15.856 0.081 0.000) 15.856 3.826 ( 5.087 6.151 0.000) 7.982 3.882 ( 2.854 3.539 0.000) 4.546 4.265 ( 5.247 -0.665 0.000) 5.289 4.364 ( -4.798 -1.652 0.000) 5.074 4.441 ( -5.348 0.475 0.000) 5.369 4.514 ( -8.567 -0.468 0.000) 8.580 4.681 ( 3.037 -5.777 0.000) 6.527 4.715 ( -0.853 -6.845 0.000) 6.898 5.059 ( 5.609 0.250 0.000) 5.615 5.168 ( -6.851 -0.318 0.000) 6.858 5.530 ( 3.152 -1.703 0.000) 3.582 5.535 ( 1.357 -1.645 0.000) 2.133 5.651 ( 9.929 -3.705 0.000) 10.598 5.859 ( -10.265 -3.959 0.000) 11.002 6.927 ( 0.681 13.208 0.000) 13.225 6.971 ( -4.199 21.839 0.000) 22.239 7.072 ( 4.670 -5.045 0.000) 6.875 7.134 ( -1.902 1.143 0.000) 2.219 7.293 ( 2.131 2.771 0.000) 3.496 7.303 ( 0.927 2.122 0.000) 2.316 7.493 ( 1.691 -1.976 0.000) 2.600 7.530 ( -1.324 -0.466 0.000) 1.403 7.801 ( 4.819 13.165 0.000) 14.019 7.863 ( -1.370 12.304 0.000) 12.380 8.106 ( 1.036 13.113 0.000) 13.154 8.125 ( -1.048 11.663 0.000) 11.710 8.502 ( 17.338 4.920 0.000) 18.022 8.621 ( 6.729 0.603 0.000) 6.756 8.760 ( -8.209 6.040 0.000) 10.191 8.809 ( -8.861 -0.572 0.000) 8.879 9.213 ( 3.037 -6.294 0.000) 6.988 9.299 ( -3.162 -3.905 0.000) 5.025 9.604 ( 2.080 8.408 0.000) 8.661 9.761 ( -13.131 3.222 0.000) 13.521 9.869 ( 1.907 -12.834 0.000) 12.975 9.909 ( -2.472 -10.261 0.000) 10.555 10.259 ( 3.028 2.602 0.000) 3.992 10.264 ( 7.327 1.387 0.000) 7.457 10.648 ( 2.434 -0.008 0.000) 2.434 10.826 ( -11.382 4.217 0.000) 12.138 11.193 ( 0.884 -5.387 0.000) 5.459 11.225 ( -3.469 -9.374 0.000) 9.995 11.476 ( -0.700 -9.893 0.000) 9.918 11.483 ( -1.557 -7.899 0.000) 8.051 11.635 ( 4.544 5.187 0.000) 6.896 11.690 ( -0.654 8.284 0.000) 8.310 12.301 ( -1.085 -4.667 0.000) 4.791 12.319 ( -2.931 -3.673 0.000) 4.699 12.723 ( 0.732 -5.104 0.000) 5.156 12.729 ( 0.208 -6.158 0.000) 6.161 14.666 ( 3.944 3.177 0.000) 5.064 14.732 ( -2.453 1.159 0.000) 2.713 15.042 ( 4.657 -1.887 0.000) 5.025 15.127 ( -4.477 0.422 0.000) 4.497 15.999 ( 2.431 -9.117 0.000) 9.435 16.051 ( -2.930 -9.001 0.000) 9.465 16.254 ( 0.278 -9.059 0.000) 9.063 16.262 ( -0.975 -9.627 0.000) 9.676 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.993 ( 0.000 23.532 0.000) 23.532 1.081 ( 0.000 24.741 0.000) 24.741 1.815 ( 0.000 6.913 0.000) 6.913 1.951 ( 0.000 10.430 0.000) 10.430 2.016 ( 0.000 1.939 0.000) 1.939 2.101 ( 0.000 17.704 0.000) 17.704 2.103 ( 0.000 42.991 0.000) 42.991 2.156 ( 0.000 19.667 0.000) 19.667 2.212 ( 0.000 12.503 0.000) 12.503 2.304 ( 0.000 2.278 0.000) 2.278 2.431 ( 0.000 2.509 0.000) 2.509 2.466 ( 0.000 0.994 0.000) 0.994 2.592 ( 0.000 13.000 0.000) 13.000 2.596 ( 0.000 27.739 0.000) 27.739 2.643 ( 0.000 21.487 0.000) 21.487 2.761 ( 0.000 8.708 0.000) 8.708 2.785 ( 0.000 16.316 0.000) 16.316 2.986 ( 0.000 14.155 0.000) 14.155 3.011 ( 0.000 2.041 0.000) 2.041 3.011 ( 0.000 6.687 0.000) 6.687 3.199 ( 0.000 22.540 0.000) 22.540 3.448 ( 0.000 16.805 0.000) 16.805 3.608 ( 0.000 7.583 0.000) 7.583 3.665 ( 0.000 23.469 0.000) 23.469 3.747 ( 0.000 17.245 0.000) 17.245 3.872 ( 0.000 13.613 0.000) 13.613 3.941 ( 0.000 2.447 0.000) 2.447 4.091 ( 0.000 19.102 0.000) 19.102 4.177 ( 0.000 3.248 0.000) 3.248 4.375 ( 0.000 -3.977 0.000) 3.977 4.541 ( 0.000 6.433 0.000) 6.433 4.570 ( 0.000 -3.343 0.000) 3.343 4.709 ( 0.000 -1.961 0.000) 1.961 4.867 ( 0.000 -5.694 0.000) 5.694 4.959 ( 0.000 7.396 0.000) 7.396 5.198 ( 0.000 0.211 0.000) 0.211 5.403 ( 0.000 3.124 0.000) 3.124 5.411 ( 0.000 -6.603 0.000) 6.603 5.572 ( 0.000 -3.746 0.000) 3.746 5.807 ( 0.000 -10.577 0.000) 10.577 6.803 ( 0.000 -1.600 0.000) 1.600 6.881 ( 0.000 -7.898 0.000) 7.898 7.105 ( 0.000 -3.472 0.000) 3.472 7.204 ( 0.000 -3.915 0.000) 3.915 7.348 ( 0.000 3.775 0.000) 3.775 7.463 ( 0.000 11.570 0.000) 11.570 7.496 ( 0.000 3.722 0.000) 3.722 7.552 ( 0.000 5.278 0.000) 5.278 8.065 ( 0.000 7.411 0.000) 7.411 8.124 ( 0.000 20.163 0.000) 20.163 8.140 ( 0.000 13.326 0.000) 13.326 8.359 ( 0.000 3.463 0.000) 3.463 8.493 ( 0.000 21.898 0.000) 21.898 8.548 ( 0.000 2.143 0.000) 2.143 8.705 ( 0.000 -7.139 0.000) 7.139 9.118 ( 0.000 11.098 0.000) 11.098 9.126 ( 0.000 -9.920 0.000) 9.920 9.305 ( 0.000 -12.739 0.000) 12.739 9.537 ( 0.000 -12.583 0.000) 12.583 9.755 ( 0.000 16.850 0.000) 16.850 9.836 ( 0.000 2.853 0.000) 2.853 9.932 ( 0.000 -5.605 0.000) 5.605 10.095 ( 0.000 6.375 0.000) 6.375 10.452 ( 0.000 -8.339 0.000) 8.339 10.751 ( 0.000 1.919 0.000) 1.919 10.992 ( 0.000 -0.823 0.000) 0.823 11.030 ( 0.000 -10.880 0.000) 10.880 11.055 ( 0.000 -6.715 0.000) 6.715 11.467 ( 0.000 -4.319 0.000) 4.319 11.672 ( 0.000 0.650 0.000) 0.650 11.742 ( 0.000 9.505 0.000) 9.505 11.758 ( 0.000 1.880 0.000) 1.880 12.128 ( 0.000 -19.127 0.000) 19.127 12.409 ( 0.000 -5.167 0.000) 5.167 12.413 ( 0.000 -16.518 0.000) 16.518 12.523 ( 0.000 -10.521 0.000) 10.521 14.675 ( 0.000 0.713 0.000) 0.713 14.748 ( 0.000 -0.436 0.000) 0.436 14.819 ( 0.000 -5.217 0.000) 5.217 15.274 ( 0.000 -4.087 0.000) 4.087 15.720 ( 0.000 -11.918 0.000) 11.918 15.864 ( 0.000 -15.498 0.000) 15.498 15.976 ( 0.000 -15.690 0.000) 15.690 16.033 ( 0.000 -17.778 0.000) 17.778 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.027 ( 5.624 21.826 0.000) 22.539 1.161 ( 8.028 22.189 0.000) 23.597 1.781 ( -4.333 7.073 0.000) 8.295 2.003 ( -4.292 7.186 0.000) 8.370 2.066 ( 9.548 8.111 0.000) 12.528 2.070 ( -8.828 8.097 0.000) 11.979 2.116 ( -0.421 20.611 0.000) 20.615 2.165 ( 4.260 17.762 0.000) 18.266 2.207 ( 8.070 33.899 0.000) 34.846 2.264 ( -0.352 2.546 0.000) 2.570 2.472 ( -0.146 8.129 0.000) 8.130 2.554 ( -3.559 13.429 0.000) 13.892 2.586 ( 5.001 11.617 0.000) 12.647 2.647 ( 4.897 13.567 0.000) 14.424 2.678 ( 10.767 20.659 0.000) 23.297 2.715 ( -5.153 14.003 0.000) 14.921 2.748 ( -1.997 6.180 0.000) 6.494 2.905 ( -1.967 7.262 0.000) 7.524 3.066 ( 4.730 5.787 0.000) 7.474 3.164 ( 8.092 15.169 0.000) 17.192 3.189 ( -0.948 20.938 0.000) 20.960 3.376 ( -7.430 17.452 0.000) 18.968 3.592 ( -3.414 1.339 0.000) 3.667 3.633 ( -2.353 25.272 0.000) 25.382 3.663 ( -6.718 22.366 0.000) 23.353 3.846 ( -9.789 3.116 0.000) 10.273 3.935 ( 6.005 13.157 0.000) 14.463 4.077 ( -1.052 19.798 0.000) 19.826 4.210 ( 2.966 2.981 0.000) 4.205 4.373 ( -0.827 -3.627 0.000) 3.720 4.506 ( -4.382 -0.328 0.000) 4.394 4.564 ( 0.106 -0.862 0.000) 0.869 4.678 ( -4.079 -3.382 0.000) 5.299 4.739 ( -8.133 3.500 0.000) 8.854 4.999 ( 4.249 5.070 0.000) 6.615 5.331 ( -8.481 0.970 0.000) 8.536 5.341 ( 10.818 -1.731 0.000) 10.956 5.438 ( 2.799 -6.520 0.000) 7.095 5.498 ( -1.768 -1.727 0.000) 2.472 5.846 ( 0.035 -8.597 0.000) 8.597 6.870 ( 5.273 -3.487 0.000) 6.322 6.881 ( 0.530 -7.178 0.000) 7.197 7.177 ( 6.646 -2.332 0.000) 7.043 7.180 ( -0.528 -2.511 0.000) 2.566 7.367 ( 2.046 5.237 0.000) 5.623 7.436 ( -2.925 10.583 0.000) 10.979 7.491 ( -0.551 3.000 0.000) 3.050 7.588 ( 0.961 4.058 0.000) 4.171 8.111 ( -0.798 19.877 0.000) 19.893 8.136 ( 0.448 13.204 0.000) 13.212 8.238 ( 15.816 8.359 0.000) 17.889 8.337 ( -0.340 4.202 0.000) 4.216 8.478 ( -1.063 16.527 0.000) 16.561 8.568 ( 1.941 3.037 0.000) 3.604 8.765 ( 5.282 -1.497 0.000) 5.490 9.048 ( -4.619 11.071 0.000) 11.996 9.181 ( 2.559 -8.123 0.000) 8.517 9.189 ( -9.455 -8.370 0.000) 12.628 9.542 ( 0.796 -13.195 0.000) 13.219 9.820 ( 2.261 12.769 0.000) 12.967 9.825 ( -3.558 -6.307 0.000) 7.242 9.882 ( -3.249 -1.177 0.000) 3.456 10.123 ( 5.464 4.190 0.000) 6.886 10.372 ( -7.271 -3.526 0.000) 8.080 10.690 ( -4.894 0.405 0.000) 4.911 10.980 ( 1.242 -2.855 0.000) 3.113 11.088 ( 0.958 -5.711 0.000) 5.791 11.102 ( 3.745 -3.586 0.000) 5.185 11.372 ( -6.841 -5.279 0.000) 8.641 11.566 ( -14.624 1.018 0.000) 14.659 11.717 ( -1.750 8.334 0.000) 8.515 11.764 ( 6.465 1.937 0.000) 6.749 12.122 ( -0.433 -16.171 0.000) 16.177 12.315 ( -8.052 -7.466 0.000) 10.980 12.465 ( 3.660 -15.852 0.000) 16.270 12.543 ( 0.809 -10.964 0.000) 10.994 14.686 ( 1.299 1.575 0.000) 2.041 14.755 ( 0.698 0.174 0.000) 0.720 14.870 ( 4.829 -5.074 0.000) 7.005 15.216 ( -5.215 -2.864 0.000) 5.950 15.729 ( 0.910 -13.486 0.000) 13.517 15.850 ( -1.585 -15.518 0.000) 15.599 15.995 ( 1.433 -15.254 0.000) 15.321 16.017 ( -1.243 -16.981 0.000) 17.027 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( 18.869 13.640 0.000) 23.283 1.361 ( 12.419 16.751 0.000) 20.852 1.608 ( -12.427 11.842 0.000) 17.166 1.675 ( -22.124 9.541 0.000) 24.093 2.095 ( 3.688 9.534 0.000) 10.222 2.132 ( 0.338 17.009 0.000) 17.013 2.225 ( 1.889 16.264 0.000) 16.373 2.227 ( 2.931 7.170 0.000) 7.746 2.300 ( 4.147 14.869 0.000) 15.436 2.381 ( 11.760 11.638 0.000) 16.545 2.383 ( -5.233 16.833 0.000) 17.627 2.546 ( -1.617 4.083 0.000) 4.391 2.609 ( -2.361 6.117 0.000) 6.557 2.659 ( -8.270 5.378 0.000) 9.865 2.748 ( 4.860 12.808 0.000) 13.699 2.758 ( 7.411 16.834 0.000) 18.394 2.854 ( 7.869 26.089 0.000) 27.250 2.942 ( 4.571 9.848 0.000) 10.857 3.155 ( -1.760 15.188 0.000) 15.289 3.188 ( -10.101 21.758 0.000) 23.988 3.208 ( 8.996 6.092 0.000) 10.864 3.274 ( 2.846 12.903 0.000) 13.213 3.474 ( -5.428 6.484 0.000) 8.456 3.566 ( -6.227 24.297 0.000) 25.082 3.599 ( -1.782 19.767 0.000) 19.847 3.605 ( -9.957 3.985 0.000) 10.725 4.055 ( 4.605 14.802 0.000) 15.502 4.073 ( 0.801 19.516 0.000) 19.532 4.274 ( 3.461 0.924 0.000) 3.582 4.334 ( -2.973 -1.052 0.000) 3.153 4.423 ( -0.827 -2.505 0.000) 2.638 4.525 ( -8.428 0.112 0.000) 8.428 4.600 ( 0.964 -1.634 0.000) 1.897 4.641 ( -3.041 4.396 0.000) 5.345 5.091 ( 4.819 3.377 0.000) 5.885 5.184 ( -5.772 2.019 0.000) 6.114 5.470 ( 2.421 -4.629 0.000) 5.224 5.493 ( -0.205 -2.870 0.000) 2.877 5.576 ( 11.137 -3.941 0.000) 11.814 5.766 ( -7.999 -5.760 0.000) 9.857 6.906 ( 1.742 -6.594 0.000) 6.820 6.927 ( 0.252 -6.195 0.000) 6.200 7.230 ( 5.373 -0.234 0.000) 5.378 7.318 ( 4.905 -0.113 0.000) 4.906 7.355 ( -2.624 6.033 0.000) 6.579 7.410 ( 1.174 10.335 0.000) 10.401 7.484 ( -0.183 5.675 0.000) 5.678 7.531 ( -5.734 0.213 0.000) 5.738 8.113 ( 1.002 16.233 0.000) 16.264 8.133 ( -0.676 13.308 0.000) 13.326 8.371 ( 2.673 10.518 0.000) 10.852 8.410 ( -1.205 13.963 0.000) 14.015 8.641 ( 17.767 9.050 0.000) 19.939 8.645 ( 6.976 2.114 0.000) 7.289 8.814 ( -3.219 2.415 0.000) 4.024 8.931 ( -8.687 11.760 0.000) 14.620 9.078 ( 1.884 -6.984 0.000) 7.234 9.181 ( -3.903 -7.725 0.000) 8.655 9.577 ( 3.495 -12.947 0.000) 13.411 9.699 ( -8.567 -10.818 0.000) 13.799 9.792 ( -2.671 6.117 0.000) 6.675 9.798 ( -4.157 -0.924 0.000) 4.258 10.278 ( 5.761 2.011 0.000) 6.102 10.293 ( 0.207 2.295 0.000) 2.304 10.662 ( 5.930 1.541 0.000) 6.127 10.921 ( -15.916 3.716 0.000) 16.344 11.049 ( 4.295 -4.640 0.000) 6.322 11.133 ( -2.406 -0.173 0.000) 2.412 11.292 ( 0.442 -7.281 0.000) 7.294 11.363 ( -6.176 -4.043 0.000) 7.382 11.762 ( 5.999 6.558 0.000) 8.888 11.842 ( 0.184 5.994 0.000) 5.997 12.114 ( -0.071 -13.810 0.000) 13.810 12.162 ( -6.302 -12.433 0.000) 13.940 12.518 ( 1.940 -14.916 0.000) 15.041 12.543 ( -0.734 -13.182 0.000) 13.202 14.724 ( 2.423 2.042 0.000) 3.169 14.759 ( -0.801 1.356 0.000) 1.575 14.980 ( 6.395 -4.321 0.000) 7.718 15.103 ( -6.413 -3.002 0.000) 7.080 15.757 ( 2.085 -14.913 0.000) 15.058 15.805 ( -2.842 -15.438 0.000) 15.698 16.005 ( 0.155 -15.564 0.000) 15.565 16.011 ( 0.049 -14.976 0.000) 14.976 ======================= Grid point 15 (10/72) ======================= q-point: ( 0.00 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 0.000 19.136 0.000) 19.136 1.520 ( 0.000 19.515 0.000) 19.515 1.956 ( 0.000 7.762 0.000) 7.762 2.046 ( 0.000 1.218 0.000) 1.218 2.179 ( 0.000 12.373 0.000) 12.373 2.263 ( 0.000 1.164 0.000) 1.164 2.327 ( 0.000 1.291 0.000) 1.291 2.422 ( 0.000 -0.978 0.000) 0.978 2.437 ( 0.000 10.820 0.000) 10.820 2.518 ( 0.000 3.355 0.000) 3.355 2.572 ( 0.000 20.306 0.000) 20.306 2.752 ( 0.000 16.550 0.000) 16.550 2.894 ( 0.000 18.486 0.000) 18.486 2.937 ( 0.000 5.850 0.000) 5.850 2.962 ( 0.000 8.896 0.000) 8.896 3.016 ( 0.000 12.929 0.000) 12.929 3.072 ( 0.000 13.139 0.000) 13.139 3.194 ( 0.000 10.958 0.000) 10.958 3.198 ( 0.000 11.287 0.000) 11.287 3.390 ( 0.000 35.777 0.000) 35.777 3.585 ( 0.000 17.842 0.000) 17.842 3.670 ( 0.000 1.704 0.000) 1.704 3.793 ( 0.000 11.967 0.000) 11.967 3.847 ( 0.000 3.294 0.000) 3.294 4.113 ( 0.000 6.600 0.000) 6.600 4.210 ( 0.000 -2.473 0.000) 2.473 4.217 ( 0.000 28.882 0.000) 28.882 4.324 ( 0.000 27.111 0.000) 27.111 4.347 ( 0.000 4.966 0.000) 4.966 4.576 ( 0.000 23.454 0.000) 23.454 4.586 ( 0.000 7.239 0.000) 7.239 4.657 ( 0.000 1.166 0.000) 1.166 4.785 ( 0.000 -0.652 0.000) 0.652 4.798 ( 0.000 18.955 0.000) 18.955 5.181 ( 0.000 14.808 0.000) 14.808 5.209 ( 0.000 0.805 0.000) 0.805 5.267 ( 0.000 -7.443 0.000) 7.443 5.446 ( 0.000 0.932 0.000) 0.932 5.510 ( 0.000 -2.244 0.000) 2.244 5.619 ( 0.000 -7.394 0.000) 7.394 6.729 ( 0.000 -5.988 0.000) 5.988 6.789 ( 0.000 0.140 0.000) 0.140 7.040 ( 0.000 -2.989 0.000) 2.989 7.136 ( 0.000 -2.587 0.000) 2.587 7.432 ( 0.000 4.182 0.000) 4.182 7.546 ( 0.000 0.522 0.000) 0.522 7.611 ( 0.000 0.698 0.000) 0.698 7.621 ( 0.000 4.851 0.000) 4.851 8.144 ( 0.000 0.309 0.000) 0.309 8.244 ( 0.000 -9.275 0.000) 9.275 8.307 ( 0.000 3.619 0.000) 3.619 8.459 ( 0.000 9.232 0.000) 9.232 8.622 ( 0.000 5.197 0.000) 5.197 8.644 ( 0.000 -0.043 0.000) 0.043 8.851 ( 0.000 5.481 0.000) 5.481 8.901 ( 0.000 -12.675 0.000) 12.675 9.131 ( 0.000 4.452 0.000) 4.452 9.396 ( 0.000 15.068 0.000) 15.068 9.418 ( 0.000 0.248 0.000) 0.248 9.841 ( 0.000 -3.028 0.000) 3.028 9.851 ( 0.000 -2.463 0.000) 2.463 10.039 ( 0.000 6.826 0.000) 6.826 10.247 ( 0.000 12.952 0.000) 12.952 10.270 ( 0.000 -9.978 0.000) 9.978 10.814 ( 0.000 4.627 0.000) 4.627 10.943 ( 0.000 -4.255 0.000) 4.255 10.946 ( 0.000 -4.280 0.000) 4.280 11.004 ( 0.000 8.214 0.000) 8.214 11.373 ( 0.000 -5.176 0.000) 5.176 11.576 ( 0.000 -11.266 0.000) 11.266 11.664 ( 0.000 -25.727 0.000) 25.727 11.802 ( 0.000 0.994 0.000) 0.994 11.909 ( 0.000 4.818 0.000) 4.818 12.117 ( 0.000 -10.163 0.000) 10.163 12.212 ( 0.000 -14.804 0.000) 14.804 12.313 ( 0.000 -10.202 0.000) 10.202 14.638 ( 0.000 -4.031 0.000) 4.031 14.722 ( 0.000 -4.552 0.000) 4.552 14.752 ( 0.000 1.114 0.000) 1.114 15.179 ( 0.000 -5.429 0.000) 5.429 15.466 ( 0.000 -13.330 0.000) 13.330 15.525 ( 0.000 -18.289 0.000) 18.289 15.637 ( 0.000 -17.995 0.000) 17.995 15.677 ( 0.000 -17.230 0.000) 17.230 ======================= Grid point 16 (11/72) ======================= q-point: ( 0.20 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 2.681 19.327 0.000) 19.512 1.563 ( 4.355 18.052 0.000) 18.570 1.934 ( -1.919 8.074 0.000) 8.298 2.077 ( 3.834 1.433 0.000) 4.094 2.194 ( -14.132 5.025 0.000) 14.999 2.219 ( 0.856 5.950 0.000) 6.011 2.327 ( 5.573 5.389 0.000) 7.753 2.410 ( 8.569 6.780 0.000) 10.927 2.447 ( 0.489 9.688 0.000) 9.700 2.584 ( 0.692 9.124 0.000) 9.150 2.610 ( 0.311 4.837 0.000) 4.847 2.791 ( -6.272 8.096 0.000) 10.241 2.820 ( 6.109 12.302 0.000) 13.736 2.850 ( -3.642 12.547 0.000) 13.065 2.930 ( -4.457 18.443 0.000) 18.974 2.982 ( 1.078 8.229 0.000) 8.300 3.063 ( -4.551 15.439 0.000) 16.096 3.171 ( 6.576 9.180 0.000) 11.293 3.417 ( 2.258 30.375 0.000) 30.458 3.453 ( 11.818 11.270 0.000) 16.331 3.516 ( -7.273 9.213 0.000) 11.738 3.681 ( 2.002 14.791 0.000) 14.926 3.726 ( -5.926 13.645 0.000) 14.877 3.786 ( -5.140 0.898 0.000) 5.218 4.155 ( -5.459 25.340 0.000) 25.921 4.179 ( 5.848 7.503 0.000) 9.513 4.219 ( 1.034 -3.415 0.000) 3.569 4.255 ( -7.724 25.863 0.000) 26.992 4.339 ( -0.698 5.044 0.000) 5.092 4.555 ( -1.019 18.340 0.000) 18.368 4.617 ( -3.217 8.736 0.000) 9.309 4.628 ( -6.704 12.425 0.000) 14.118 4.671 ( 5.253 10.331 0.000) 11.590 4.893 ( 1.354 13.709 0.000) 13.776 5.171 ( 0.882 11.830 0.000) 11.863 5.294 ( 3.400 -5.143 0.000) 6.165 5.311 ( 7.612 -3.131 0.000) 8.231 5.355 ( -7.155 1.721 0.000) 7.359 5.467 ( -1.926 -1.298 0.000) 2.322 5.674 ( 1.307 -8.215 0.000) 8.318 6.747 ( 1.766 -5.325 0.000) 5.610 6.818 ( 1.988 -1.895 0.000) 2.747 7.115 ( 7.381 -3.311 0.000) 8.089 7.134 ( 0.352 -1.566 0.000) 1.605 7.452 ( 4.428 3.242 0.000) 5.488 7.465 ( -6.727 -1.716 0.000) 6.942 7.639 ( -1.462 1.439 0.000) 2.052 7.651 ( 1.876 7.143 0.000) 7.385 8.254 ( 3.656 -7.382 0.000) 8.238 8.311 ( 13.303 0.188 0.000) 13.304 8.316 ( 3.072 3.058 0.000) 4.334 8.444 ( -0.932 8.956 0.000) 9.005 8.624 ( -1.006 2.381 0.000) 2.585 8.658 ( 2.151 5.743 0.000) 6.132 8.919 ( 4.790 -2.807 0.000) 5.552 8.953 ( 4.568 -11.788 0.000) 12.642 9.078 ( -3.874 12.661 0.000) 13.241 9.358 ( -3.865 16.310 0.000) 16.762 9.389 ( -2.583 -2.345 0.000) 3.489 9.668 ( -10.076 -8.793 0.000) 13.373 9.844 ( -6.755 -3.975 0.000) 7.838 9.989 ( -6.593 1.911 0.000) 6.865 10.293 ( 5.890 13.950 0.000) 15.143 10.306 ( 3.143 -2.928 0.000) 4.296 10.713 ( -5.783 1.956 0.000) 6.105 10.990 ( 4.086 2.064 0.000) 4.577 11.037 ( 2.477 1.938 0.000) 3.145 11.055 ( 7.615 -0.573 0.000) 7.636 11.309 ( -5.184 -1.530 0.000) 5.405 11.543 ( -15.459 -10.156 0.000) 18.497 11.659 ( 6.816 -13.727 0.000) 15.326 11.688 ( -1.897 -9.723 0.000) 9.906 11.951 ( 0.411 2.699 0.000) 2.730 12.121 ( -8.520 -12.501 0.000) 15.129 12.151 ( 2.598 -13.062 0.000) 13.318 12.299 ( -1.773 -12.155 0.000) 12.283 14.668 ( 2.967 -2.971 0.000) 4.199 14.767 ( 4.290 -5.228 0.000) 6.763 14.769 ( 1.651 1.371 0.000) 2.146 15.135 ( -4.451 -4.967 0.000) 6.670 15.442 ( -1.443 -15.179 0.000) 15.247 15.511 ( -1.551 -18.241 0.000) 18.306 15.671 ( 2.450 -16.796 0.000) 16.973 15.675 ( 0.087 -16.627 0.000) 16.627 ======================= Grid point 17 (12/72) ======================= q-point: ( 0.40 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.555 ( 10.278 15.150 0.000) 18.307 1.667 ( 5.159 13.505 0.000) 14.456 1.848 ( -6.570 11.627 0.000) 13.355 1.877 ( -15.822 10.789 0.000) 19.150 2.187 ( 6.720 2.725 0.000) 7.251 2.264 ( 0.976 1.797 0.000) 2.045 2.433 ( 1.085 7.127 0.000) 7.209 2.484 ( 8.599 9.341 0.000) 12.696 2.495 ( -4.309 5.074 0.000) 6.657 2.607 ( 3.368 5.554 0.000) 6.496 2.621 ( 3.766 8.479 0.000) 9.278 2.683 ( -6.321 14.474 0.000) 15.794 2.828 ( -1.307 8.432 0.000) 8.533 2.841 ( -2.824 14.577 0.000) 14.848 2.942 ( 2.823 11.235 0.000) 11.584 2.959 ( -1.453 6.537 0.000) 6.696 3.085 ( 7.754 12.393 0.000) 14.619 3.285 ( -7.687 5.321 0.000) 9.349 3.331 ( 4.462 7.460 0.000) 8.692 3.496 ( 4.248 17.661 0.000) 18.165 3.501 ( -7.143 6.554 0.000) 9.694 3.600 ( -6.813 13.950 0.000) 15.524 3.759 ( 5.587 27.339 0.000) 27.904 3.778 ( 4.504 13.608 0.000) 14.334 4.043 ( -5.334 19.500 0.000) 20.217 4.067 ( -9.096 24.774 0.000) 26.391 4.252 ( 2.219 -2.999 0.000) 3.731 4.280 ( 1.175 -0.742 0.000) 1.390 4.350 ( 5.019 8.998 0.000) 10.303 4.492 ( -7.444 2.684 0.000) 7.913 4.550 ( -0.997 26.326 0.000) 26.345 4.556 ( -1.579 20.592 0.000) 20.652 4.780 ( 5.426 16.263 0.000) 17.144 4.865 ( -3.436 17.121 0.000) 17.462 5.206 ( 2.283 8.533 0.000) 8.833 5.255 ( -3.358 5.477 0.000) 6.425 5.359 ( 3.551 -5.626 0.000) 6.653 5.422 ( -2.972 -3.771 0.000) 4.801 5.483 ( 9.246 -5.684 0.000) 10.853 5.630 ( -5.608 -7.717 0.000) 9.539 6.789 ( 2.408 -4.646 0.000) 5.233 6.827 ( -1.182 -4.057 0.000) 4.226 7.189 ( 5.632 -2.114 0.000) 6.016 7.291 ( 9.772 -3.984 0.000) 10.553 7.325 ( -6.811 -1.432 0.000) 6.959 7.493 ( -8.687 -0.753 0.000) 8.720 7.598 ( 5.303 5.636 0.000) 7.739 7.668 ( -0.887 8.009 0.000) 8.058 8.329 ( 0.773 5.771 0.000) 5.822 8.335 ( 1.209 3.738 0.000) 3.928 8.483 ( 5.424 2.057 0.000) 5.801 8.529 ( 1.436 -0.507 0.000) 1.523 8.691 ( 3.171 1.203 0.000) 3.392 8.736 ( 12.748 -3.546 0.000) 13.232 8.870 ( -4.576 -0.104 0.000) 4.578 9.003 ( -2.339 -5.426 0.000) 5.909 9.133 ( 6.795 17.518 0.000) 18.789 9.253 ( -7.033 16.720 0.000) 18.139 9.358 ( 1.078 -8.959 0.000) 9.024 9.480 ( -10.161 -10.848 0.000) 14.864 9.721 ( -1.339 -6.395 0.000) 6.534 9.819 ( -9.374 -2.693 0.000) 9.753 10.366 ( 3.003 4.304 0.000) 5.248 10.398 ( 1.531 8.617 0.000) 8.752 10.713 ( 8.729 3.880 0.000) 9.553 10.967 ( -12.306 3.689 0.000) 12.847 11.088 ( 5.308 4.669 0.000) 7.069 11.176 ( 1.595 3.188 0.000) 3.565 11.214 ( -1.435 -0.459 0.000) 1.506 11.297 ( -6.836 -4.023 0.000) 7.932 11.716 ( 4.976 -15.801 0.000) 16.566 11.777 ( 3.731 -18.110 0.000) 18.490 11.924 ( -2.764 -1.393 0.000) 3.096 11.939 ( -8.370 -6.251 0.000) 10.447 12.198 ( 2.516 -14.367 0.000) 14.586 12.251 ( -2.953 -13.658 0.000) 13.974 14.733 ( 3.400 -1.084 0.000) 3.569 14.777 ( -0.905 0.227 0.000) 0.933 14.883 ( 7.182 -4.929 0.000) 8.710 15.022 ( -7.079 -4.723 0.000) 8.510 15.436 ( 0.911 -17.066 0.000) 17.090 15.470 ( -2.408 -17.896 0.000) 18.058 15.687 ( 1.053 -15.774 0.000) 15.809 15.699 ( 0.261 -15.796 0.000) 15.798 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 0.000 13.766 0.000) 13.766 1.837 ( 0.000 12.445 0.000) 12.445 2.073 ( 0.000 1.969 0.000) 1.969 2.112 ( 0.000 7.670 0.000) 7.670 2.252 ( 0.000 -1.407 0.000) 1.407 2.339 ( 0.000 0.069 0.000) 0.069 2.398 ( 0.000 -1.040 0.000) 1.040 2.426 ( 0.000 12.520 0.000) 12.520 2.538 ( 0.000 -0.663 0.000) 0.663 2.655 ( 0.000 11.395 0.000) 11.395 2.875 ( 0.000 1.922 0.000) 1.922 2.950 ( 0.000 17.749 0.000) 17.749 2.989 ( 0.000 1.306 0.000) 1.306 3.051 ( 0.000 1.720 0.000) 1.720 3.225 ( 0.000 11.938 0.000) 11.938 3.300 ( 0.000 9.510 0.000) 9.510 3.360 ( 0.000 6.622 0.000) 6.622 3.377 ( 0.000 19.510 0.000) 19.510 3.423 ( 0.000 8.758 0.000) 8.758 3.685 ( 0.000 3.816 0.000) 3.816 3.721 ( 0.000 4.462 0.000) 4.462 3.843 ( 0.000 3.166 0.000) 3.166 3.997 ( 0.000 3.531 0.000) 3.531 4.018 ( 0.000 -4.493 0.000) 4.493 4.123 ( 0.000 -1.206 0.000) 1.206 4.292 ( 0.000 31.008 0.000) 31.008 4.459 ( 0.000 -6.079 0.000) 6.079 4.580 ( 0.000 12.277 0.000) 12.277 4.748 ( 0.000 10.383 0.000) 10.383 4.753 ( 0.000 5.781 0.000) 5.781 4.846 ( 0.000 25.602 0.000) 25.602 4.955 ( 0.000 21.341 0.000) 21.341 5.020 ( 0.000 -1.784 0.000) 1.784 5.108 ( 0.000 20.580 0.000) 20.580 5.183 ( 0.000 -0.810 0.000) 0.810 5.376 ( 0.000 21.658 0.000) 21.658 5.423 ( 0.000 -3.539 0.000) 3.539 5.511 ( 0.000 4.428 0.000) 4.428 5.529 ( 0.000 19.701 0.000) 19.701 5.601 ( 0.000 7.680 0.000) 7.680 6.684 ( 0.000 1.608 0.000) 1.608 6.798 ( 0.000 0.362 0.000) 0.362 6.994 ( 0.000 -1.435 0.000) 1.435 7.108 ( 0.000 -0.501 0.000) 0.501 7.490 ( 0.000 1.399 0.000) 1.399 7.507 ( 0.000 -3.776 0.000) 3.776 7.588 ( 0.000 -2.693 0.000) 2.693 7.672 ( 0.000 0.660 0.000) 0.660 8.078 ( 0.000 -4.651 0.000) 4.651 8.127 ( 0.000 -0.756 0.000) 0.756 8.348 ( 0.000 2.083 0.000) 2.083 8.515 ( 0.000 -3.029 0.000) 3.029 8.635 ( 0.000 -13.356 0.000) 13.356 8.653 ( 0.000 0.676 0.000) 0.676 8.745 ( 0.000 -7.719 0.000) 7.719 8.747 ( 0.000 6.723 0.000) 6.723 9.394 ( 0.000 9.232 0.000) 9.232 9.521 ( 0.000 12.275 0.000) 12.275 9.677 ( 0.000 12.859 0.000) 12.859 9.695 ( 0.000 -12.170 0.000) 12.170 9.821 ( 0.000 -0.682 0.000) 0.682 10.023 ( 0.000 -5.988 0.000) 5.988 10.071 ( 0.000 -9.726 0.000) 9.726 10.549 ( 0.000 13.963 0.000) 13.963 10.824 ( 0.000 -7.622 0.000) 7.622 10.849 ( 0.000 -8.590 0.000) 8.590 10.935 ( 0.000 7.541 0.000) 7.541 11.100 ( 0.000 -29.666 0.000) 29.666 11.269 ( 0.000 -5.231 0.000) 5.231 11.275 ( 0.000 15.914 0.000) 15.914 11.293 ( 0.000 -12.759 0.000) 12.759 11.845 ( 0.000 2.790 0.000) 2.790 11.845 ( 0.000 -5.125 0.000) 5.125 11.845 ( 0.000 -21.573 0.000) 21.573 12.116 ( 0.000 -10.378 0.000) 10.378 12.118 ( 0.000 3.839 0.000) 3.839 14.550 ( 0.000 -3.921 0.000) 3.921 14.636 ( 0.000 -4.305 0.000) 4.305 14.797 ( 0.000 3.465 0.000) 3.465 15.066 ( 0.000 -5.942 0.000) 5.942 15.172 ( 0.000 -17.000 0.000) 17.000 15.218 ( 0.000 -11.421 0.000) 11.421 15.300 ( 0.000 -15.496 0.000) 15.496 15.395 ( 0.000 -10.856 0.000) 10.856 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.770 ( 2.673 14.164 0.000) 14.414 1.857 ( 1.936 11.679 0.000) 11.838 2.090 ( -1.828 7.551 0.000) 7.769 2.094 ( 2.362 1.058 0.000) 2.589 2.248 ( -4.245 0.574 0.000) 4.284 2.280 ( -2.109 1.448 0.000) 2.558 2.444 ( 3.775 3.619 0.000) 5.229 2.521 ( 4.908 3.850 0.000) 6.238 2.525 ( 6.596 3.531 0.000) 7.482 2.681 ( -3.321 4.825 0.000) 5.858 2.799 ( -4.121 10.111 0.000) 10.918 2.896 ( -0.469 4.814 0.000) 4.837 3.017 ( 3.786 10.656 0.000) 11.308 3.041 ( -4.143 2.969 0.000) 5.097 3.149 ( -6.034 11.166 0.000) 12.692 3.307 ( -3.948 7.087 0.000) 8.112 3.348 ( 1.522 17.638 0.000) 17.703 3.389 ( 0.362 12.910 0.000) 12.915 3.559 ( 11.494 0.912 0.000) 11.530 3.625 ( -7.508 6.029 0.000) 9.629 3.686 ( -0.300 5.784 0.000) 5.792 3.796 ( -4.159 2.952 0.000) 5.100 3.914 ( -6.324 6.025 0.000) 8.735 4.052 ( 1.989 -6.441 0.000) 6.741 4.187 ( 4.320 -2.683 0.000) 5.085 4.293 ( -1.165 17.844 0.000) 17.882 4.412 ( -2.226 11.438 0.000) 11.652 4.552 ( -2.528 12.170 0.000) 12.430 4.715 ( -2.444 15.853 0.000) 16.040 4.772 ( 0.524 11.101 0.000) 11.113 4.896 ( 4.312 15.582 0.000) 16.168 4.951 ( 0.446 16.827 0.000) 16.833 5.080 ( 3.892 2.655 0.000) 4.711 5.096 ( -0.606 20.175 0.000) 20.184 5.224 ( 4.275 -2.479 0.000) 4.941 5.393 ( 1.645 20.834 0.000) 20.898 5.402 ( -1.504 0.911 0.000) 1.758 5.490 ( -1.921 5.882 0.000) 6.188 5.513 ( -1.604 18.988 0.000) 19.055 5.598 ( -1.204 5.185 0.000) 5.323 6.700 ( 1.486 0.673 0.000) 1.631 6.789 ( -0.913 -1.164 0.000) 1.480 7.060 ( 6.527 -2.102 0.000) 6.858 7.122 ( 1.038 -0.004 0.000) 1.038 7.429 ( -5.818 -1.117 0.000) 5.925 7.489 ( 4.196 0.784 0.000) 4.268 7.663 ( 0.233 0.910 0.000) 0.939 7.730 ( 3.920 0.915 0.000) 4.025 8.076 ( 4.163 -8.065 0.000) 9.076 8.250 ( 11.198 -3.549 0.000) 11.747 8.351 ( 0.359 0.705 0.000) 0.791 8.514 ( -0.061 -1.546 0.000) 1.547 8.626 ( -1.782 -3.023 0.000) 3.509 8.678 ( 0.460 -9.132 0.000) 9.143 8.798 ( 4.668 -2.606 0.000) 5.346 8.819 ( 8.885 3.682 0.000) 9.618 9.335 ( -6.580 0.798 0.000) 6.629 9.483 ( -12.814 -10.275 0.000) 16.425 9.490 ( -1.324 16.740 0.000) 16.793 9.669 ( -3.648 13.877 0.000) 14.348 9.726 ( -9.500 -6.043 0.000) 11.259 9.959 ( -7.343 -3.283 0.000) 8.044 10.240 ( 12.272 -4.604 0.000) 13.107 10.561 ( 1.338 10.890 0.000) 10.972 10.739 ( -4.942 -2.139 0.000) 5.385 10.871 ( 5.223 -9.372 0.000) 10.729 11.077 ( 8.653 1.573 0.000) 8.795 11.093 ( -1.667 -27.685 0.000) 27.735 11.270 ( -0.781 14.873 0.000) 14.894 11.274 ( -1.459 -6.707 0.000) 6.864 11.323 ( 4.519 -10.676 0.000) 11.593 11.670 ( -11.158 2.053 0.000) 11.345 11.782 ( -5.785 -20.528 0.000) 21.327 11.877 ( -1.973 -5.516 0.000) 5.859 12.108 ( -1.097 2.909 0.000) 3.109 12.109 ( -0.716 -8.621 0.000) 8.651 14.598 ( 4.569 -3.332 0.000) 5.655 14.665 ( 3.009 -5.173 0.000) 5.985 14.815 ( 1.298 3.260 0.000) 3.509 15.028 ( -3.730 -5.988 0.000) 7.055 15.157 ( -3.763 -12.975 0.000) 13.510 15.160 ( -1.205 -16.851 0.000) 16.894 15.367 ( 4.175 -13.528 0.000) 14.158 15.400 ( 0.642 -10.745 0.000) 10.764 ======================= Grid point 22 (15/72) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 4.276 12.562 0.000) 13.270 1.891 ( 0.323 9.596 0.000) 9.602 2.043 ( -2.689 8.074 0.000) 8.510 2.056 ( -5.647 6.288 0.000) 8.451 2.236 ( 5.146 2.455 0.000) 5.702 2.290 ( 1.095 1.070 0.000) 1.531 2.481 ( -0.391 0.538 0.000) 0.665 2.529 ( -5.535 0.536 0.000) 5.561 2.648 ( 8.135 4.119 0.000) 9.118 2.740 ( 8.869 7.723 0.000) 11.760 2.801 ( 3.675 12.270 0.000) 12.808 2.861 ( -9.079 2.547 0.000) 9.430 2.968 ( 2.473 7.577 0.000) 7.971 3.052 ( -0.851 8.161 0.000) 8.206 3.077 ( -1.461 6.509 0.000) 6.671 3.141 ( -10.460 4.098 0.000) 11.234 3.398 ( 1.902 14.646 0.000) 14.769 3.450 ( 6.043 13.434 0.000) 14.731 3.486 ( -4.687 9.020 0.000) 10.165 3.612 ( -7.124 7.121 0.000) 10.073 3.708 ( 2.880 7.682 0.000) 8.204 3.789 ( -4.743 6.622 0.000) 8.145 3.856 ( 9.567 -2.608 0.000) 9.916 4.028 ( -5.975 -6.551 0.000) 8.867 4.238 ( 0.685 -2.725 0.000) 2.810 4.243 ( -1.427 0.457 0.000) 1.498 4.441 ( 3.579 26.095 0.000) 26.339 4.503 ( -2.709 17.445 0.000) 17.654 4.693 ( 0.807 19.860 0.000) 19.876 4.741 ( -3.266 16.887 0.000) 17.200 4.962 ( 1.709 9.665 0.000) 9.815 4.966 ( 0.716 14.017 0.000) 14.036 5.110 ( 1.957 16.961 0.000) 17.073 5.128 ( 0.875 7.618 0.000) 7.668 5.314 ( 4.004 -1.632 0.000) 4.324 5.371 ( -2.240 1.295 0.000) 2.587 5.443 ( 4.010 14.357 0.000) 14.907 5.463 ( -0.285 12.086 0.000) 12.089 5.480 ( -1.354 16.592 0.000) 16.648 5.540 ( -4.691 5.761 0.000) 7.430 6.732 ( 1.740 -1.218 0.000) 2.124 6.764 ( -1.635 -2.289 0.000) 2.813 7.160 ( 3.147 -1.132 0.000) 3.344 7.189 ( 3.646 -4.927 0.000) 6.129 7.359 ( 1.560 4.400 0.000) 4.668 7.502 ( -8.682 2.659 0.000) 9.080 7.671 ( 6.939 1.604 0.000) 7.122 7.766 ( -1.362 1.907 0.000) 2.344 8.245 ( 9.961 -9.588 0.000) 13.826 8.350 ( -0.827 -4.031 0.000) 4.115 8.449 ( 6.485 -5.739 0.000) 8.659 8.508 ( -1.052 -0.447 0.000) 1.143 8.603 ( -0.199 -5.329 0.000) 5.333 8.641 ( -3.420 -5.090 0.000) 6.132 8.931 ( 9.413 4.392 0.000) 10.387 8.980 ( 5.183 0.355 0.000) 5.195 9.197 ( -4.949 -8.334 0.000) 9.693 9.295 ( -10.259 -4.689 0.000) 11.280 9.488 ( -4.148 -4.908 0.000) 6.426 9.495 ( 0.679 15.528 0.000) 15.543 9.663 ( -0.453 10.786 0.000) 10.796 9.763 ( -11.107 -0.595 0.000) 11.123 10.430 ( 7.472 1.547 0.000) 7.631 10.539 ( -4.240 4.939 0.000) 6.509 10.771 ( 8.456 -2.255 0.000) 8.752 10.960 ( -6.461 -10.769 0.000) 12.558 11.046 ( 6.107 -15.074 0.000) 16.264 11.175 ( -1.703 -3.664 0.000) 4.041 11.240 ( -0.158 -3.102 0.000) 3.106 11.252 ( -0.642 6.257 0.000) 6.290 11.413 ( 3.981 -9.854 0.000) 10.628 11.497 ( -6.215 -1.865 0.000) 6.488 11.704 ( 0.187 -13.868 0.000) 13.869 11.789 ( -6.399 -8.109 0.000) 10.330 12.090 ( -0.403 -0.465 0.000) 0.615 12.094 ( -0.660 -4.779 0.000) 4.824 14.694 ( 4.611 -2.573 0.000) 5.281 14.729 ( 2.001 -5.165 0.000) 5.540 14.839 ( 2.290 0.742 0.000) 2.407 14.931 ( -6.105 -4.374 0.000) 7.511 15.115 ( -0.441 -14.752 0.000) 14.758 15.131 ( -1.640 -15.985 0.000) 16.069 15.418 ( 1.015 -11.004 0.000) 11.051 15.420 ( 1.242 -11.996 0.000) 12.060 ======================= Grid point 25 (16/72) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( 0.000 10.294 0.000) 10.294 1.996 ( 0.000 4.207 0.000) 4.207 2.150 ( 0.000 5.874 0.000) 5.874 2.218 ( 0.000 -2.036 0.000) 2.036 2.232 ( 0.000 3.745 0.000) 3.745 2.332 ( 0.000 -0.612 0.000) 0.612 2.395 ( 0.000 0.935 0.000) 0.935 2.506 ( 0.000 -2.371 0.000) 2.371 2.662 ( 0.000 11.161 0.000) 11.161 2.872 ( 0.000 9.526 0.000) 9.526 2.913 ( 0.000 2.406 0.000) 2.406 3.030 ( 0.000 3.811 0.000) 3.811 3.057 ( 0.000 -0.786 0.000) 0.786 3.247 ( 0.000 11.385 0.000) 11.385 3.309 ( 0.000 -0.013 0.000) 0.013 3.440 ( 0.000 5.748 0.000) 5.748 3.496 ( 0.000 4.560 0.000) 4.560 3.498 ( 0.000 -0.335 0.000) 0.335 3.673 ( 0.000 -0.398 0.000) 0.398 3.707 ( 0.000 5.974 0.000) 5.974 3.863 ( 0.000 9.440 0.000) 9.440 3.866 ( 0.000 -3.326 0.000) 3.326 3.903 ( 0.000 1.567 0.000) 1.567 4.084 ( 0.000 7.411 0.000) 7.411 4.142 ( 0.000 3.534 0.000) 3.534 4.313 ( 0.000 -7.091 0.000) 7.091 4.598 ( 0.000 -9.059 0.000) 9.059 4.635 ( 0.000 -2.620 0.000) 2.620 4.859 ( 0.000 2.421 0.000) 2.421 4.978 ( 0.000 -4.031 0.000) 4.031 4.996 ( 0.000 21.534 0.000) 21.534 5.258 ( 0.000 5.280 0.000) 5.280 5.311 ( 0.000 15.281 0.000) 15.281 5.322 ( 0.000 13.916 0.000) 13.916 5.356 ( 0.000 -1.304 0.000) 1.304 5.399 ( 0.000 20.326 0.000) 20.326 5.766 ( 0.000 17.524 0.000) 17.524 5.824 ( 0.000 20.765 0.000) 20.765 5.856 ( 0.000 14.977 0.000) 14.977 5.908 ( 0.000 17.521 0.000) 17.521 6.776 ( 0.000 6.889 0.000) 6.889 6.800 ( 0.000 0.318 0.000) 0.318 6.997 ( 0.000 2.023 0.000) 2.023 7.092 ( 0.000 -1.969 0.000) 1.969 7.436 ( 0.000 -2.835 0.000) 2.835 7.502 ( 0.000 0.430 0.000) 0.430 7.527 ( 0.000 -2.883 0.000) 2.883 7.652 ( 0.000 -2.762 0.000) 2.762 8.088 ( 0.000 4.705 0.000) 4.705 8.145 ( 0.000 3.004 0.000) 3.004 8.390 ( 0.000 -10.483 0.000) 10.483 8.402 ( 0.000 -6.599 0.000) 6.599 8.406 ( 0.000 3.704 0.000) 3.704 8.625 ( 0.000 -4.206 0.000) 4.206 8.696 ( 0.000 4.515 0.000) 4.515 8.897 ( 0.000 8.366 0.000) 8.366 9.372 ( 0.000 -19.676 0.000) 19.676 9.429 ( 0.000 -3.139 0.000) 3.139 9.741 ( 0.000 -4.135 0.000) 4.135 9.819 ( 0.000 -15.519 0.000) 15.519 9.829 ( 0.000 15.798 0.000) 15.798 9.907 ( 0.000 -6.710 0.000) 6.710 9.957 ( 0.000 11.466 0.000) 11.466 10.524 ( 0.000 -27.458 0.000) 27.458 10.538 ( 0.000 -18.621 0.000) 18.621 10.671 ( 0.000 -7.509 0.000) 7.509 10.737 ( 0.000 4.769 0.000) 4.769 11.096 ( 0.000 6.090 0.000) 6.090 11.144 ( 0.000 -7.709 0.000) 7.709 11.206 ( 0.000 1.532 0.000) 1.532 11.439 ( 0.000 -15.804 0.000) 15.804 11.556 ( 0.000 11.383 0.000) 11.383 11.794 ( 0.000 -0.489 0.000) 0.489 11.897 ( 0.000 -11.591 0.000) 11.591 11.910 ( 0.000 3.690 0.000) 3.690 12.151 ( 0.000 -0.710 0.000) 0.710 14.512 ( 0.000 0.479 0.000) 0.479 14.555 ( 0.000 -3.618 0.000) 3.618 14.844 ( 0.000 -7.131 0.000) 7.131 14.914 ( 0.000 -0.687 0.000) 0.687 14.947 ( 0.000 -6.142 0.000) 6.142 15.029 ( 0.000 -7.605 0.000) 7.605 15.048 ( 0.000 -9.849 0.000) 9.849 15.247 ( 0.000 -4.821 0.000) 4.821 ======================= Grid point 26 (17/72) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 2.435 9.692 0.000) 9.993 2.013 ( 1.787 4.351 0.000) 4.703 2.145 ( -0.572 4.114 0.000) 4.153 2.211 ( -2.012 4.184 0.000) 4.642 2.239 ( 1.375 -0.780 0.000) 1.581 2.303 ( -0.909 1.144 0.000) 1.461 2.455 ( 3.762 -0.820 0.000) 3.851 2.531 ( 2.523 -1.953 0.000) 3.191 2.635 ( -1.177 6.643 0.000) 6.746 2.822 ( -2.695 7.808 0.000) 8.260 2.967 ( 4.665 6.630 0.000) 8.107 2.985 ( -3.122 3.605 0.000) 4.769 3.108 ( 3.465 5.185 0.000) 6.236 3.214 ( -2.951 8.054 0.000) 8.577 3.276 ( -8.263 1.895 0.000) 8.477 3.384 ( -6.732 3.461 0.000) 7.570 3.440 ( 5.286 -4.608 0.000) 7.013 3.626 ( 5.722 4.908 0.000) 7.539 3.638 ( -2.920 7.746 0.000) 8.278 3.739 ( 4.488 1.398 0.000) 4.700 3.795 ( -3.576 8.180 0.000) 8.927 3.902 ( -0.788 5.430 0.000) 5.487 3.932 ( 2.269 0.028 0.000) 2.269 4.044 ( -3.566 7.593 0.000) 8.389 4.146 ( 0.485 0.224 0.000) 0.534 4.259 ( -4.311 -5.382 0.000) 6.896 4.609 ( 1.230 -7.512 0.000) 7.612 4.685 ( 3.551 -5.346 0.000) 6.418 4.850 ( -0.318 2.478 0.000) 2.498 4.949 ( -3.725 16.149 0.000) 16.573 5.009 ( 2.909 -3.798 0.000) 4.784 5.226 ( -4.575 7.651 0.000) 8.914 5.323 ( 1.195 15.012 0.000) 15.059 5.331 ( 3.453 7.046 0.000) 7.846 5.403 ( 2.490 8.657 0.000) 9.008 5.424 ( 2.220 19.657 0.000) 19.782 5.771 ( 0.598 17.875 0.000) 17.885 5.833 ( 0.773 20.519 0.000) 20.534 5.855 ( -0.104 15.831 0.000) 15.832 5.888 ( -2.018 17.722 0.000) 17.837 6.759 ( -1.381 4.736 0.000) 4.934 6.777 ( -1.959 0.307 0.000) 1.983 7.041 ( 4.008 0.341 0.000) 4.022 7.110 ( 1.284 -2.001 0.000) 2.378 7.436 ( 0.619 1.636 0.000) 1.750 7.501 ( 4.334 0.561 0.000) 4.370 7.652 ( 6.217 -1.850 0.000) 6.486 7.707 ( 4.782 -2.212 0.000) 5.268 8.009 ( -3.935 1.588 0.000) 4.244 8.207 ( 5.354 -0.639 0.000) 5.392 8.367 ( -3.787 1.137 0.000) 3.954 8.404 ( 2.141 -7.928 0.000) 8.212 8.505 ( 6.077 -7.033 0.000) 9.295 8.554 ( -2.986 -2.806 0.000) 4.098 8.822 ( 9.203 4.334 0.000) 10.172 8.927 ( 2.309 5.780 0.000) 6.225 9.234 ( -7.835 -14.995 0.000) 16.919 9.253 ( -14.372 -8.248 0.000) 16.571 9.614 ( -12.797 -2.453 0.000) 13.030 9.791 ( -2.230 7.901 0.000) 8.209 9.912 ( 2.584 2.460 0.000) 3.568 9.950 ( 0.851 12.421 0.000) 12.450 10.098 ( 14.365 -9.846 0.000) 17.416 10.461 ( -5.210 -22.403 0.000) 23.001 10.541 ( 1.077 -26.749 0.000) 26.770 10.681 ( -4.200 1.084 0.000) 4.337 10.690 ( 2.041 -8.461 0.000) 8.703 11.117 ( -1.107 -0.255 0.000) 1.136 11.132 ( -2.398 -8.310 0.000) 8.649 11.270 ( 8.222 2.774 0.000) 8.677 11.459 ( 3.043 -7.703 0.000) 8.283 11.527 ( -3.438 10.361 0.000) 10.916 11.719 ( -7.755 2.607 0.000) 8.182 11.839 ( -6.049 0.907 0.000) 6.117 11.925 ( 2.631 -10.005 0.000) 10.345 12.127 ( -2.671 -1.198 0.000) 2.927 14.561 ( 4.492 -0.157 0.000) 4.495 14.570 ( 1.836 -4.086 0.000) 4.479 14.862 ( 0.672 -11.700 0.000) 11.719 14.887 ( -4.034 -7.988 0.000) 8.949 14.900 ( -0.841 3.724 0.000) 3.817 14.971 ( -3.383 -5.728 0.000) 6.653 15.149 ( 5.729 -8.674 0.000) 10.395 15.251 ( 0.357 -5.024 0.000) 5.037 ======================= Grid point 27 (18/72) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.036 ( 1.123 8.017 0.000) 8.095 2.045 ( 0.655 5.782 0.000) 5.819 2.134 ( 0.297 2.723 0.000) 2.739 2.166 ( -2.455 4.467 0.000) 5.097 2.278 ( 2.987 1.797 0.000) 3.486 2.311 ( 0.525 1.156 0.000) 1.269 2.480 ( 0.010 -0.639 0.000) 0.639 2.524 ( -3.517 -1.275 0.000) 3.741 2.695 ( 7.553 2.354 0.000) 7.911 2.852 ( -4.300 1.415 0.000) 4.526 2.928 ( 6.842 7.046 0.000) 9.821 3.059 ( 4.172 9.354 0.000) 10.242 3.144 ( -2.308 6.053 0.000) 6.478 3.152 ( -1.380 5.450 0.000) 5.622 3.160 ( -2.974 4.687 0.000) 5.551 3.183 ( -11.942 3.435 0.000) 12.426 3.533 ( 4.348 -1.881 0.000) 4.738 3.607 ( -2.367 3.121 0.000) 3.917 3.749 ( 5.929 3.392 0.000) 6.831 3.751 ( 0.606 12.094 0.000) 12.109 3.834 ( 4.437 5.147 0.000) 6.795 3.852 ( -3.095 9.648 0.000) 10.132 3.928 ( -2.268 0.790 0.000) 2.402 3.966 ( -4.618 8.468 0.000) 9.645 4.163 ( 1.149 -4.445 0.000) 4.591 4.192 ( -2.330 -4.273 0.000) 4.867 4.653 ( 3.439 -5.170 0.000) 6.209 4.711 ( -1.464 -6.099 0.000) 6.272 4.858 ( 1.112 2.898 0.000) 3.104 4.889 ( -2.307 8.029 0.000) 8.354 5.074 ( 3.599 -0.851 0.000) 3.698 5.143 ( -3.888 4.372 0.000) 5.851 5.350 ( 1.477 12.660 0.000) 12.746 5.368 ( 0.054 8.350 0.000) 8.350 5.448 ( 1.987 15.914 0.000) 16.037 5.459 ( 0.889 18.351 0.000) 18.373 5.793 ( 1.810 18.099 0.000) 18.190 5.839 ( -2.816 17.911 0.000) 18.131 5.846 ( 0.490 19.857 0.000) 19.863 5.852 ( -0.184 18.038 0.000) 18.039 6.739 ( -0.484 1.928 0.000) 1.988 6.745 ( -1.126 0.635 0.000) 1.293 7.111 ( 2.479 -3.205 0.000) 4.052 7.127 ( 0.389 -2.746 0.000) 2.773 7.488 ( 5.198 8.067 0.000) 9.597 7.597 ( -1.791 5.477 0.000) 5.762 7.677 ( 3.510 0.895 0.000) 3.622 7.763 ( -0.961 -0.840 0.000) 1.276 8.074 ( 9.236 -6.083 0.000) 11.059 8.237 ( -5.756 -4.320 0.000) 7.197 8.337 ( 3.921 -6.932 0.000) 7.964 8.422 ( -2.202 -7.495 0.000) 7.812 8.548 ( 1.793 -1.149 0.000) 2.130 8.562 ( 0.686 -3.653 0.000) 3.717 8.904 ( -1.967 -7.019 0.000) 7.290 8.973 ( -5.508 -5.862 0.000) 8.044 9.050 ( 7.662 -0.804 0.000) 7.704 9.285 ( 1.112 -10.484 0.000) 10.543 9.350 ( -2.598 8.661 0.000) 9.042 9.634 ( -15.292 2.385 0.000) 15.477 9.919 ( 0.814 13.675 0.000) 13.699 9.945 ( -1.189 14.224 0.000) 14.274 10.375 ( 12.988 -9.622 0.000) 16.164 10.450 ( 3.181 -24.860 0.000) 25.063 10.535 ( -2.016 -24.982 0.000) 25.063 10.582 ( -6.640 -3.187 0.000) 7.365 10.762 ( 6.318 -12.489 0.000) 13.996 10.938 ( -11.295 -17.865 0.000) 21.136 11.228 ( 7.805 5.257 0.000) 9.410 11.402 ( -9.436 7.395 0.000) 11.989 11.428 ( 7.754 4.909 0.000) 9.177 11.560 ( 7.169 -2.052 0.000) 7.457 11.564 ( -7.246 5.881 0.000) 9.333 11.707 ( -7.777 -1.444 0.000) 7.910 11.986 ( 3.658 -6.492 0.000) 7.452 12.060 ( -4.019 -3.101 0.000) 5.076 14.623 ( 3.220 -4.804 0.000) 5.783 14.641 ( 2.475 -2.661 0.000) 3.634 14.828 ( -1.854 -7.854 0.000) 8.070 14.836 ( -2.105 -8.512 0.000) 8.768 14.903 ( 0.246 0.279 0.000) 0.372 14.915 ( -1.766 -3.101 0.000) 3.569 15.232 ( 2.761 -7.413 0.000) 7.911 15.256 ( -0.093 -5.961 0.000) 5.962 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.056 ( 0.000 2.735 0.000) 2.735 2.154 ( 0.000 7.987 0.000) 7.987 2.171 ( 0.000 -2.706 0.000) 2.706 2.263 ( 0.000 0.234 0.000) 0.234 2.268 ( 0.000 5.601 0.000) 5.601 2.323 ( 0.000 0.107 0.000) 0.107 2.410 ( 0.000 -0.495 0.000) 0.495 2.447 ( 0.000 -3.570 0.000) 3.570 2.850 ( 0.000 7.640 0.000) 7.640 2.964 ( 0.000 2.016 0.000) 2.016 2.977 ( 0.000 2.201 0.000) 2.201 3.032 ( 0.000 -1.464 0.000) 1.464 3.175 ( 0.000 9.426 0.000) 9.426 3.304 ( 0.000 0.163 0.000) 0.163 3.383 ( 0.000 3.775 0.000) 3.775 3.450 ( 0.000 -3.547 0.000) 3.547 3.507 ( 0.000 -2.831 0.000) 2.831 3.534 ( 0.000 -7.617 0.000) 7.617 3.551 ( 0.000 4.642 0.000) 4.642 3.702 ( 0.000 -3.651 0.000) 3.651 3.963 ( 0.000 5.627 0.000) 5.627 3.988 ( 0.000 8.034 0.000) 8.034 4.051 ( 0.000 7.980 0.000) 7.980 4.225 ( 0.000 -0.579 0.000) 0.579 4.231 ( 0.000 3.632 0.000) 3.632 4.234 ( 0.000 6.370 0.000) 6.370 4.375 ( 0.000 -11.244 0.000) 11.244 4.505 ( 0.000 -8.326 0.000) 8.326 4.860 ( 0.000 -1.594 0.000) 1.594 4.882 ( 0.000 -4.442 0.000) 4.442 5.193 ( 0.000 0.662 0.000) 0.662 5.238 ( 0.000 -2.388 0.000) 2.388 5.498 ( 0.000 11.999 0.000) 11.999 5.579 ( 0.000 8.465 0.000) 8.465 5.626 ( 0.000 13.752 0.000) 13.752 5.707 ( 0.000 10.369 0.000) 10.369 6.059 ( 0.000 11.055 0.000) 11.055 6.103 ( 0.000 8.907 0.000) 8.907 6.147 ( 0.000 11.564 0.000) 11.564 6.181 ( 0.000 9.614 0.000) 9.614 6.831 ( 0.000 3.008 0.000) 3.008 6.922 ( 0.000 7.379 0.000) 7.379 7.019 ( 0.000 -5.096 0.000) 5.096 7.056 ( 0.000 2.642 0.000) 2.642 7.406 ( 0.000 0.049 0.000) 0.049 7.486 ( 0.000 -1.325 0.000) 1.325 7.501 ( 0.000 -0.903 0.000) 0.903 7.567 ( 0.000 -5.579 0.000) 5.579 8.202 ( 0.000 3.921 0.000) 3.921 8.249 ( 0.000 -3.766 0.000) 3.766 8.249 ( 0.000 7.217 0.000) 7.217 8.343 ( 0.000 4.014 0.000) 4.014 8.467 ( 0.000 0.085 0.000) 0.085 8.619 ( 0.000 6.654 0.000) 6.654 8.844 ( 0.000 10.247 0.000) 10.247 8.945 ( 0.000 -18.932 0.000) 18.932 9.105 ( 0.000 9.397 0.000) 9.397 9.298 ( 0.000 -9.643 0.000) 9.643 9.399 ( 0.000 -25.584 0.000) 25.584 9.610 ( 0.000 -9.616 0.000) 9.616 9.811 ( 0.000 -2.898 0.000) 2.898 10.000 ( 0.000 -14.336 0.000) 14.336 10.109 ( 0.000 11.872 0.000) 11.872 10.229 ( 0.000 6.115 0.000) 6.115 10.281 ( 0.000 -6.401 0.000) 6.401 10.530 ( 0.000 -6.977 0.000) 6.977 10.741 ( 0.000 -3.682 0.000) 3.682 10.818 ( 0.000 -16.388 0.000) 16.388 11.253 ( 0.000 2.119 0.000) 2.119 11.269 ( 0.000 3.918 0.000) 3.918 11.321 ( 0.000 3.812 0.000) 3.812 11.677 ( 0.000 -10.533 0.000) 10.533 11.721 ( 0.000 5.825 0.000) 5.825 11.801 ( 0.000 0.584 0.000) 0.584 11.976 ( 0.000 2.826 0.000) 2.826 12.103 ( 0.000 -3.667 0.000) 3.667 14.510 ( 0.000 -0.598 0.000) 0.598 14.568 ( 0.000 4.786 0.000) 4.786 14.652 ( 0.000 -8.147 0.000) 8.147 14.818 ( 0.000 -6.922 0.000) 6.922 14.917 ( 0.000 -3.762 0.000) 3.762 14.919 ( 0.000 -3.616 0.000) 3.616 15.004 ( 0.000 5.364 0.000) 5.364 15.174 ( 0.000 -3.315 0.000) 3.315 ======================= Grid point 31 (20/72) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.072 ( 1.859 2.540 0.000) 3.147 2.161 ( 0.375 6.505 0.000) 6.516 2.172 ( -0.373 -1.792 0.000) 1.830 2.256 ( -0.886 0.833 0.000) 1.216 2.282 ( 1.792 4.996 0.000) 5.307 2.324 ( 0.408 1.197 0.000) 1.265 2.430 ( 1.544 -1.940 0.000) 2.479 2.470 ( 1.649 -3.956 0.000) 4.286 2.777 ( -3.967 7.546 0.000) 8.525 2.949 ( -0.168 4.995 0.000) 4.998 3.021 ( 2.623 -1.779 0.000) 3.169 3.030 ( -3.913 1.204 0.000) 4.094 3.211 ( 3.924 1.824 0.000) 4.327 3.264 ( -4.405 -2.108 0.000) 4.883 3.327 ( -3.700 4.588 0.000) 5.894 3.389 ( 1.854 3.206 0.000) 3.703 3.476 ( -4.008 4.540 0.000) 6.056 3.593 ( 0.345 -4.341 0.000) 4.354 3.658 ( 8.761 -2.642 0.000) 9.151 3.772 ( 7.055 -0.897 0.000) 7.112 3.965 ( -1.494 7.752 0.000) 7.895 3.982 ( 1.875 5.211 0.000) 5.538 4.035 ( -2.119 5.555 0.000) 5.946 4.188 ( -3.841 5.791 0.000) 6.949 4.195 ( -2.477 0.959 0.000) 2.656 4.213 ( -2.961 4.562 0.000) 5.439 4.392 ( 1.814 -12.089 0.000) 12.224 4.512 ( 0.220 -9.967 0.000) 9.970 4.870 ( 1.317 -0.425 0.000) 1.384 4.917 ( 3.592 -4.120 0.000) 5.466 5.122 ( -5.707 3.306 0.000) 6.596 5.202 ( -3.663 -2.924 0.000) 4.687 5.557 ( 4.139 11.013 0.000) 11.765 5.620 ( 4.070 8.461 0.000) 9.389 5.632 ( 0.470 13.448 0.000) 13.456 5.722 ( 1.262 9.841 0.000) 9.921 6.068 ( 0.899 11.223 0.000) 11.259 6.113 ( 1.003 9.166 0.000) 9.220 6.150 ( 0.121 11.257 0.000) 11.258 6.169 ( -1.179 10.140 0.000) 10.208 6.814 ( -1.389 3.532 0.000) 3.795 6.867 ( -4.187 5.948 0.000) 7.274 7.029 ( 0.730 -5.857 0.000) 5.903 7.049 ( -0.840 -0.842 0.000) 1.190 7.483 ( 7.445 3.502 0.000) 8.228 7.515 ( 4.968 1.175 0.000) 5.105 7.614 ( 9.468 -2.199 0.000) 9.720 7.665 ( 8.650 -2.682 0.000) 9.056 8.094 ( -6.524 5.541 0.000) 8.560 8.232 ( -2.221 3.683 0.000) 4.301 8.308 ( 0.705 -1.143 0.000) 1.343 8.387 ( 4.622 -3.668 0.000) 5.900 8.407 ( -7.302 1.675 0.000) 7.492 8.532 ( -4.050 1.887 0.000) 4.468 8.836 ( -8.990 -16.953 0.000) 19.189 8.974 ( 9.679 11.293 0.000) 14.873 9.022 ( -16.241 -14.733 0.000) 21.928 9.146 ( 4.224 9.837 0.000) 10.706 9.623 ( -2.963 1.566 0.000) 3.351 9.641 ( 12.759 -17.770 0.000) 21.876 9.829 ( 6.410 -14.699 0.000) 16.036 10.055 ( 3.988 -14.486 0.000) 15.025 10.079 ( -6.301 4.069 0.000) 7.501 10.188 ( -5.723 1.723 0.000) 5.976 10.222 ( -0.537 7.248 0.000) 7.267 10.544 ( 1.408 -6.986 0.000) 7.127 10.602 ( -9.286 -8.444 0.000) 12.551 10.786 ( -6.330 -14.689 0.000) 15.995 11.248 ( 3.332 6.074 0.000) 6.928 11.385 ( 7.557 7.444 0.000) 10.607 11.396 ( 6.791 -1.847 0.000) 7.037 11.676 ( -5.059 5.192 0.000) 7.249 11.728 ( 5.009 -9.757 0.000) 10.968 11.759 ( -4.194 0.973 0.000) 4.305 11.884 ( -8.283 3.506 0.000) 8.995 12.069 ( -3.728 -4.346 0.000) 5.726 14.520 ( 1.198 -0.764 0.000) 1.420 14.589 ( 1.645 2.731 0.000) 3.188 14.658 ( 0.353 -8.063 0.000) 8.070 14.751 ( -4.268 -5.692 0.000) 7.115 14.907 ( 0.095 -0.929 0.000) 0.933 15.000 ( -0.537 5.265 0.000) 5.292 15.013 ( 6.022 -5.489 0.000) 8.148 15.173 ( -0.200 -3.540 0.000) 3.546 ======================= Grid point 32 (21/72) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 2.607 2.530 0.000) 3.633 2.154 ( -1.107 4.208 0.000) 4.351 2.173 ( 1.259 0.662 0.000) 1.423 2.221 ( -2.827 1.090 0.000) 3.030 2.323 ( 2.070 3.226 0.000) 3.833 2.341 ( 0.589 2.097 0.000) 2.178 2.451 ( 0.954 -2.337 0.000) 2.524 2.477 ( -1.128 -3.341 0.000) 3.526 2.769 ( 3.630 5.363 0.000) 6.476 2.883 ( -6.965 2.707 0.000) 7.473 3.040 ( 0.521 -6.108 0.000) 6.130 3.044 ( 3.986 0.574 0.000) 4.027 3.126 ( -1.357 2.177 0.000) 2.565 3.243 ( -7.103 5.264 0.000) 8.841 3.401 ( 7.217 8.803 0.000) 11.384 3.409 ( -1.193 11.421 0.000) 11.483 3.415 ( 2.359 -2.925 0.000) 3.757 3.553 ( -5.121 -3.767 0.000) 6.357 3.816 ( 7.951 -0.975 0.000) 8.010 3.914 ( 6.336 0.082 0.000) 6.337 3.947 ( -4.358 2.912 0.000) 5.242 3.994 ( 3.155 7.169 0.000) 7.833 3.999 ( -1.849 5.446 0.000) 5.751 4.114 ( -6.030 5.693 0.000) 8.293 4.128 ( -1.739 2.750 0.000) 3.253 4.150 ( -2.174 2.554 0.000) 3.354 4.442 ( 3.204 -12.734 0.000) 13.131 4.496 ( -2.081 -12.199 0.000) 12.376 4.919 ( 3.963 2.257 0.000) 4.561 5.007 ( 5.589 -3.463 0.000) 6.575 5.012 ( -5.603 3.972 0.000) 6.868 5.114 ( -5.386 -2.831 0.000) 6.085 5.615 ( 2.009 11.495 0.000) 11.669 5.636 ( -0.308 12.675 0.000) 12.679 5.702 ( 3.518 8.475 0.000) 9.176 5.736 ( -0.202 8.899 0.000) 8.902 6.092 ( 1.680 11.402 0.000) 11.525 6.129 ( -2.078 10.981 0.000) 11.176 6.136 ( 1.254 9.799 0.000) 9.879 6.154 ( -0.580 10.590 0.000) 10.606 6.793 ( -0.481 4.214 0.000) 4.242 6.805 ( -1.934 4.749 0.000) 5.128 7.037 ( 0.073 -6.342 0.000) 6.342 7.037 ( -0.231 -4.934 0.000) 4.939 7.644 ( 8.170 7.587 0.000) 11.150 7.656 ( 8.053 3.437 0.000) 8.755 7.778 ( 3.343 5.146 0.000) 6.136 7.796 ( 1.907 3.895 0.000) 4.337 8.025 ( 3.340 1.194 0.000) 3.547 8.190 ( 0.407 -5.585 0.000) 5.600 8.213 ( -11.699 0.187 0.000) 11.701 8.278 ( -4.814 -6.212 0.000) 7.859 8.455 ( 3.255 -5.787 0.000) 6.640 8.505 ( -0.754 -3.315 0.000) 3.400 8.706 ( -3.062 -13.257 0.000) 13.606 8.758 ( -9.548 -12.756 0.000) 15.933 9.154 ( 8.235 10.120 0.000) 13.047 9.231 ( 1.949 6.924 0.000) 7.193 9.567 ( 1.755 12.650 0.000) 12.771 9.730 ( -9.161 6.416 0.000) 11.184 9.936 ( 1.529 -23.271 0.000) 23.321 9.968 ( 3.202 -25.498 0.000) 25.698 10.132 ( 4.728 -10.419 0.000) 11.442 10.164 ( 0.332 7.463 0.000) 7.470 10.230 ( 3.031 6.241 0.000) 6.938 10.401 ( -11.909 -11.499 0.000) 16.554 10.584 ( 2.979 -7.301 0.000) 7.886 10.662 ( -5.408 -9.587 0.000) 11.007 11.354 ( 7.719 6.346 0.000) 9.993 11.522 ( 7.046 -0.885 0.000) 7.101 11.528 ( -9.760 5.294 0.000) 11.103 11.552 ( 8.890 5.579 0.000) 10.496 11.655 ( -6.599 0.264 0.000) 6.604 11.717 ( -8.721 4.743 0.000) 9.927 11.844 ( 6.803 -7.647 0.000) 10.235 11.971 ( -6.249 -5.739 0.000) 8.484 14.559 ( 2.755 -1.483 0.000) 3.129 14.601 ( -0.911 -1.016 0.000) 1.364 14.663 ( 0.339 -6.958 0.000) 6.967 14.685 ( -2.440 -5.649 0.000) 6.154 14.930 ( 2.337 3.144 0.000) 3.917 14.977 ( -2.046 4.779 0.000) 5.199 15.111 ( 3.945 -5.365 0.000) 6.659 15.160 ( -1.398 -4.359 0.000) 4.578 ======================= Grid point 35 (22/72) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 0.000 -3.040 0.000) 3.040 2.113 ( 0.000 3.040 0.000) 3.040 2.253 ( 0.000 -1.775 0.000) 1.775 2.253 ( 0.000 1.775 0.000) 1.775 2.362 ( 0.000 -3.685 0.000) 3.685 2.362 ( 0.000 3.685 0.000) 3.685 2.367 ( 0.000 -4.545 0.000) 4.545 2.367 ( 0.000 4.545 0.000) 4.545 2.957 ( 0.000 -3.064 0.000) 3.064 2.957 ( 0.000 3.064 0.000) 3.064 3.006 ( 0.000 -1.190 0.000) 1.190 3.006 ( 0.000 1.190 0.000) 1.190 3.308 ( 0.000 -1.723 0.000) 1.723 3.308 ( 0.000 1.723 0.000) 1.723 3.425 ( 0.000 -3.240 0.000) 3.240 3.425 ( 0.000 3.240 0.000) 3.240 3.437 ( 0.000 -2.634 0.000) 2.634 3.437 ( 0.000 2.634 0.000) 2.634 3.625 ( 0.000 -3.733 0.000) 3.733 3.625 ( 0.000 3.733 0.000) 3.733 4.093 ( 0.000 -2.502 0.000) 2.502 4.093 ( 0.000 2.502 0.000) 2.502 4.123 ( 0.000 -10.018 0.000) 10.018 4.123 ( 0.000 10.018 0.000) 10.018 4.306 ( 0.000 -0.712 0.000) 0.712 4.306 ( 0.000 0.712 0.000) 0.712 4.332 ( 0.000 -8.915 0.000) 8.915 4.332 ( 0.000 8.915 0.000) 8.915 4.835 ( 0.000 -0.057 0.000) 0.057 4.835 ( 0.000 0.057 0.000) 0.057 5.201 ( 0.000 -1.072 0.000) 1.072 5.201 ( 0.000 1.072 0.000) 1.072 5.643 ( 0.000 -2.072 0.000) 2.072 5.643 ( 0.000 2.072 0.000) 2.072 5.790 ( 0.000 -2.171 0.000) 2.171 5.790 ( 0.000 2.171 0.000) 2.171 6.181 ( 0.000 -1.144 0.000) 1.144 6.181 ( 0.000 1.144 0.000) 1.144 6.269 ( 0.000 -0.827 0.000) 0.827 6.269 ( 0.000 0.827 0.000) 0.827 6.914 ( 0.000 -5.115 0.000) 5.115 6.914 ( 0.000 5.115 0.000) 5.115 7.044 ( 0.000 -4.172 0.000) 4.172 7.044 ( 0.000 4.172 0.000) 4.172 7.456 ( 0.000 -4.873 0.000) 4.873 7.456 ( 0.000 4.873 0.000) 4.873 7.479 ( 0.000 -0.695 0.000) 0.695 7.479 ( 0.000 0.695 0.000) 0.695 8.220 ( 0.000 -0.103 0.000) 0.103 8.220 ( 0.000 0.103 0.000) 0.103 8.393 ( 0.000 -6.401 0.000) 6.401 8.393 ( 0.000 6.401 0.000) 6.401 8.574 ( 0.000 -16.670 0.000) 16.670 8.574 ( 0.000 16.671 0.000) 16.671 8.911 ( 0.000 -21.336 0.000) 21.336 8.911 ( 0.000 21.336 0.000) 21.336 9.075 ( 0.000 -12.142 0.000) 12.142 9.075 ( 0.000 12.142 0.000) 12.142 9.358 ( 0.000 -14.436 0.000) 14.436 9.358 ( 0.000 14.436 0.000) 14.436 9.811 ( 0.000 -3.689 0.000) 3.689 9.811 ( 0.000 3.689 0.000) 3.689 10.239 ( 0.000 -1.042 0.000) 1.042 10.239 ( 0.000 1.043 0.000) 1.043 10.387 ( 0.000 -7.823 0.000) 7.823 10.387 ( 0.000 7.823 0.000) 7.823 10.658 ( 0.000 -1.330 0.000) 1.330 10.658 ( 0.000 1.330 0.000) 1.330 11.277 ( 0.000 -0.422 0.000) 0.422 11.277 ( 0.000 0.422 0.000) 0.422 11.484 ( 0.000 -9.283 0.000) 9.283 11.484 ( 0.000 9.283 0.000) 9.283 11.795 ( 0.000 -1.765 0.000) 1.765 11.795 ( 0.000 1.765 0.000) 1.765 12.031 ( 0.000 -3.178 0.000) 3.178 12.031 ( 0.000 3.178 0.000) 3.178 14.538 ( 0.000 -3.527 0.000) 3.527 14.538 ( 0.000 3.527 0.000) 3.527 14.684 ( 0.000 -6.605 0.000) 6.605 14.684 ( 0.000 6.605 0.000) 6.605 14.883 ( 0.000 -0.107 0.000) 0.107 14.883 ( 0.000 0.107 0.000) 0.107 15.101 ( 0.000 -4.302 0.000) 4.302 15.101 ( 0.000 4.303 0.000) 4.303 ======================= Grid point 37 (23/72) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 1.191 -2.707 0.000) 2.958 2.124 ( 1.191 2.707 0.000) 2.958 2.245 ( -0.981 -2.133 0.000) 2.347 2.245 ( -0.981 2.133 0.000) 2.348 2.373 ( 1.097 -3.502 0.000) 3.669 2.373 ( 1.097 3.502 0.000) 3.669 2.382 ( 1.245 -4.905 0.000) 5.060 2.382 ( 1.245 4.905 0.000) 5.060 2.923 ( -2.711 -6.980 0.000) 7.488 2.923 ( -2.711 6.980 0.000) 7.488 3.022 ( 0.301 -2.311 0.000) 2.330 3.022 ( 0.301 2.311 0.000) 2.330 3.218 ( -3.816 -1.476 0.000) 4.091 3.218 ( -3.816 1.476 0.000) 4.091 3.427 ( -1.387 -5.584 0.000) 5.754 3.427 ( -1.387 5.584 0.000) 5.754 3.537 ( 7.512 -8.475 0.000) 11.325 3.537 ( 7.512 8.475 0.000) 11.325 3.673 ( 4.043 -7.593 0.000) 8.602 3.673 ( 4.043 7.593 0.000) 8.602 4.065 ( -2.248 -2.007 0.000) 3.014 4.065 ( -2.248 2.007 0.000) 3.014 4.141 ( 1.766 -9.977 0.000) 10.132 4.141 ( 1.766 9.977 0.000) 10.132 4.269 ( -3.756 -0.836 0.000) 3.848 4.269 ( -3.756 0.836 0.000) 3.848 4.318 ( -1.511 -9.347 0.000) 9.468 4.318 ( -1.511 9.347 0.000) 9.468 4.866 ( 3.355 -0.959 0.000) 3.489 4.866 ( 3.355 0.959 0.000) 3.489 5.160 ( -3.889 -1.514 0.000) 4.173 5.160 ( -3.889 1.514 0.000) 4.173 5.687 ( 3.883 -1.771 0.000) 4.268 5.687 ( 3.883 1.771 0.000) 4.268 5.796 ( 0.422 -2.492 0.000) 2.528 5.796 ( 0.422 2.492 0.000) 2.528 6.193 ( 1.145 -1.211 0.000) 1.667 6.193 ( 1.145 1.211 0.000) 1.667 6.267 ( -0.425 -0.468 0.000) 0.632 6.267 ( -0.425 0.468 0.000) 0.632 6.908 ( -0.446 -5.801 0.000) 5.818 6.908 ( -0.446 5.801 0.000) 5.818 6.983 ( -4.475 -5.385 0.000) 7.002 6.983 ( -4.475 5.385 0.000) 7.002 7.558 ( 8.150 -3.077 0.000) 8.712 7.558 ( 8.150 3.077 0.000) 8.712 7.580 ( 10.852 -5.564 0.000) 12.195 7.580 ( 10.852 5.564 0.000) 12.195 8.212 ( -1.460 -6.688 0.000) 6.845 8.212 ( -1.460 6.688 0.000) 6.845 8.344 ( -5.519 -6.364 0.000) 8.424 8.344 ( -5.519 6.364 0.000) 8.424 8.516 ( -4.641 -13.729 0.000) 14.492 8.516 ( -4.641 13.729 0.000) 14.492 8.713 ( -12.484 -14.765 0.000) 19.335 8.713 ( -12.484 14.765 0.000) 19.335 9.264 ( 11.905 -17.853 0.000) 21.458 9.264 ( 11.905 17.853 0.000) 21.458 9.419 ( 5.495 -16.695 0.000) 17.577 9.419 ( 5.495 16.696 0.000) 17.577 9.811 ( 0.160 -9.052 0.000) 9.054 9.811 ( 0.160 9.052 0.000) 9.054 10.177 ( -6.911 -6.880 0.000) 9.752 10.177 ( -6.911 6.880 0.000) 9.752 10.396 ( 1.000 -8.290 0.000) 8.350 10.396 ( 1.000 8.290 0.000) 8.350 10.569 ( -6.620 -7.695 0.000) 10.151 10.569 ( -6.620 7.695 0.000) 10.151 11.344 ( 5.462 -3.658 0.000) 6.574 11.344 ( 5.462 3.658 0.000) 6.574 11.546 ( 6.331 -8.749 0.000) 10.799 11.546 ( 6.331 8.749 0.000) 10.799 11.746 ( -5.093 -2.167 0.000) 5.535 11.746 ( -5.093 2.168 0.000) 5.535 11.972 ( -5.634 -5.080 0.000) 7.586 11.972 ( -5.634 5.080 0.000) 7.586 14.545 ( 0.789 -3.443 0.000) 3.532 14.545 ( 0.789 3.443 0.000) 3.532 14.657 ( -2.305 -4.043 0.000) 4.654 14.657 ( -2.305 4.044 0.000) 4.654 14.929 ( 4.109 -2.937 0.000) 5.051 14.929 ( 4.109 2.937 0.000) 5.051 15.096 ( -0.574 -4.386 0.000) 4.424 15.096 ( -0.574 4.386 0.000) 4.424 ======================= Grid point 39 (24/72) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.160 ( 2.568 -1.540 0.000) 2.994 2.160 ( 2.568 1.540 0.000) 2.994 2.212 ( -2.484 -1.786 0.000) 3.059 2.212 ( -2.484 1.786 0.000) 3.059 2.395 ( 0.921 -3.109 0.000) 3.243 2.395 ( 0.921 3.109 0.000) 3.243 2.400 ( 0.421 -4.230 0.000) 4.251 2.400 ( 0.421 4.230 0.000) 4.251 2.899 ( 1.010 -7.439 0.000) 7.507 2.899 ( 1.010 7.439 0.000) 7.507 2.963 ( -5.012 -5.134 0.000) 7.176 2.963 ( -5.012 5.134 0.000) 7.176 3.254 ( 6.015 -7.889 0.000) 9.920 3.254 ( 6.015 7.889 0.000) 9.920 3.369 ( -4.956 -7.066 0.000) 8.630 3.369 ( -4.956 7.066 0.000) 8.630 3.664 ( 5.467 -11.830 0.000) 13.032 3.664 ( 5.467 11.830 0.000) 13.032 3.723 ( -0.100 -12.724 0.000) 12.725 3.723 ( -0.100 12.724 0.000) 12.725 4.055 ( 2.415 -1.509 0.000) 2.848 4.055 ( 2.415 1.509 0.000) 2.848 4.142 ( -4.570 -4.402 0.000) 6.345 4.142 ( -4.570 4.402 0.000) 6.345 4.217 ( 1.685 -7.507 0.000) 7.694 4.217 ( 1.685 7.507 0.000) 7.694 4.274 ( -3.073 -9.580 0.000) 10.061 4.274 ( -3.073 9.580 0.000) 10.061 4.956 ( 5.743 -1.927 0.000) 6.058 4.956 ( 5.743 1.927 0.000) 6.058 5.067 ( -5.685 -2.150 0.000) 6.078 5.067 ( -5.685 2.150 0.000) 6.078 5.759 ( 3.106 -2.605 0.000) 4.053 5.759 ( 3.106 2.605 0.000) 4.053 5.795 ( -0.778 -2.893 0.000) 2.996 5.795 ( -0.778 2.893 0.000) 2.996 6.220 ( 1.638 -1.275 0.000) 2.075 6.220 ( 1.638 1.275 0.000) 2.075 6.250 ( -1.346 -0.842 0.000) 1.587 6.250 ( -1.346 0.842 0.000) 1.588 6.903 ( 0.033 -6.612 0.000) 6.612 6.903 ( 0.033 6.612 0.000) 6.612 6.919 ( -1.991 -6.475 0.000) 6.774 6.919 ( -1.991 6.475 0.000) 6.774 7.758 ( 11.020 -5.627 0.000) 12.373 7.758 ( 11.020 5.627 0.000) 12.373 7.789 ( 8.856 -5.878 0.000) 10.629 7.789 ( 8.856 5.878 0.000) 10.629 8.138 ( -5.342 -8.530 0.000) 10.064 8.138 ( -5.342 8.530 0.000) 10.064 8.180 ( -10.155 -4.165 0.000) 10.976 8.180 ( -10.155 4.165 0.000) 10.976 8.468 ( 0.485 -8.337 0.000) 8.351 8.468 ( 0.485 8.337 0.000) 8.351 8.531 ( -6.230 -8.160 0.000) 10.266 8.531 ( -6.230 8.160 0.000) 10.266 9.454 ( 7.324 -19.688 0.000) 21.006 9.454 ( 7.324 19.688 0.000) 21.006 9.509 ( 2.019 -19.737 0.000) 19.840 9.509 ( 2.018 19.737 0.000) 19.840 9.841 ( 4.341 -14.664 0.000) 15.293 9.841 ( 4.341 14.664 0.000) 15.293 9.995 ( -10.709 -14.391 0.000) 17.939 9.995 ( -10.709 14.391 0.000) 17.939 10.425 ( 1.994 -9.316 0.000) 9.527 10.425 ( 1.994 9.316 0.000) 9.527 10.474 ( -3.430 -10.117 0.000) 10.683 10.474 ( -3.430 10.118 0.000) 10.683 11.461 ( 7.141 -4.417 0.000) 8.396 11.461 ( 7.141 4.417 0.000) 8.396 11.613 ( -8.347 -3.400 0.000) 9.013 11.613 ( -8.347 3.400 0.000) 9.013 11.693 ( 8.335 -7.623 0.000) 11.295 11.693 ( 8.335 7.623 0.000) 11.295 11.844 ( -7.512 -6.871 0.000) 10.181 11.844 ( -7.512 6.871 0.000) 10.181 14.569 ( 1.766 -2.577 0.000) 3.125 14.569 ( 1.766 2.577 0.000) 3.125 14.610 ( -2.456 -2.072 0.000) 3.213 14.610 ( -2.456 2.072 0.000) 3.213 15.012 ( 4.083 -4.753 0.000) 6.266 15.012 ( 4.083 4.753 0.000) 6.266 15.072 ( -2.185 -4.701 0.000) 5.184 15.072 ( -2.185 4.701 0.000) 5.184 ======================= Grid point 75 (25/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.520 ( 0.000 0.000 25.573) 25.573 0.552 ( 0.000 0.000 26.376) 26.376 0.980 ( 0.000 0.000 45.434) 45.434 1.359 ( 0.000 0.000 -11.352) 11.352 1.473 ( 0.000 0.000 -15.891) 15.891 1.644 ( 0.000 0.000 2.018) 2.018 1.780 ( 0.000 0.000 -3.972) 3.972 1.896 ( 0.000 0.000 9.583) 9.583 1.949 ( 0.000 0.000 3.436) 3.436 2.067 ( 0.000 0.000 0.640) 0.640 2.112 ( 0.000 0.000 -0.691) 0.691 2.176 ( 0.000 0.000 13.282) 13.282 2.194 ( 0.000 0.000 -2.546) 2.546 2.372 ( 0.000 0.000 -7.351) 7.351 2.373 ( 0.000 0.000 7.031) 7.031 2.396 ( 0.000 0.000 -8.618) 8.618 2.462 ( 0.000 0.000 -3.803) 3.803 2.575 ( 0.000 0.000 -2.356) 2.356 2.601 ( 0.000 0.000 -14.464) 14.464 2.867 ( 0.000 0.000 4.377) 4.377 2.940 ( 0.000 0.000 -26.109) 26.109 3.021 ( 0.000 0.000 -2.279) 2.279 3.079 ( 0.000 0.000 5.470) 5.470 3.119 ( 0.000 0.000 9.308) 9.308 3.474 ( 0.000 0.000 -9.705) 9.705 3.806 ( 0.000 0.000 9.337) 9.337 3.942 ( 0.000 0.000 -17.311) 17.311 3.983 ( 0.000 0.000 4.101) 4.101 4.216 ( 0.000 0.000 7.180) 7.180 4.457 ( 0.000 0.000 -3.906) 3.906 4.612 ( 0.000 0.000 10.132) 10.132 4.734 ( 0.000 0.000 5.590) 5.590 4.804 ( 0.000 0.000 5.737) 5.737 4.889 ( 0.000 0.000 5.327) 5.327 5.019 ( 0.000 0.000 -3.352) 3.352 5.197 ( 0.000 0.000 -1.988) 1.988 5.315 ( 0.000 0.000 -0.712) 0.712 5.431 ( 0.000 0.000 -9.386) 9.386 5.813 ( 0.000 0.000 8.863) 8.863 6.065 ( 0.000 0.000 -2.092) 2.092 6.612 ( 0.000 0.000 4.888) 4.888 6.825 ( 0.000 0.000 -0.862) 0.862 6.927 ( 0.000 0.000 5.102) 5.102 7.129 ( 0.000 0.000 -4.745) 4.745 7.245 ( 0.000 0.000 -7.303) 7.303 7.272 ( 0.000 0.000 -6.671) 6.671 7.321 ( 0.000 0.000 0.069) 0.069 7.339 ( 0.000 0.000 -0.292) 0.292 7.563 ( 0.000 0.000 5.769) 5.769 7.690 ( 0.000 0.000 -0.702) 0.702 7.999 ( 0.000 0.000 2.221) 2.221 8.004 ( 0.000 0.000 10.555) 10.555 8.040 ( 0.000 0.000 0.228) 0.228 8.442 ( 0.000 0.000 -8.685) 8.685 8.988 ( 0.000 0.000 4.414) 4.414 9.274 ( 0.000 0.000 10.933) 10.933 9.284 ( 0.000 0.000 1.695) 1.695 9.376 ( 0.000 0.000 -1.930) 1.930 9.489 ( 0.000 0.000 -11.240) 11.240 9.633 ( 0.000 0.000 -5.645) 5.645 9.850 ( 0.000 0.000 -2.762) 2.762 9.852 ( 0.000 0.000 -1.398) 1.398 10.004 ( 0.000 0.000 1.268) 1.268 10.070 ( 0.000 0.000 -1.335) 1.335 10.777 ( 0.000 0.000 11.306) 11.306 11.165 ( 0.000 0.000 -4.936) 4.936 11.514 ( 0.000 0.000 0.766) 0.766 11.567 ( 0.000 0.000 -0.098) 0.098 11.581 ( 0.000 0.000 -0.685) 0.685 11.593 ( 0.000 0.000 0.605) 0.605 11.604 ( 0.000 0.000 0.212) 0.212 11.619 ( 0.000 0.000 -3.290) 3.290 12.425 ( 0.000 0.000 4.702) 4.702 12.505 ( 0.000 0.000 1.389) 1.389 12.733 ( 0.000 0.000 -1.448) 1.448 12.772 ( 0.000 0.000 -2.761) 2.761 14.407 ( 0.000 0.000 1.923) 1.923 14.529 ( 0.000 0.000 -2.927) 2.927 14.967 ( 0.000 0.000 1.805) 1.805 15.096 ( 0.000 0.000 -3.009) 3.009 16.032 ( 0.000 0.000 4.614) 4.614 16.265 ( 0.000 0.000 -4.784) 4.784 16.495 ( 0.000 0.000 4.564) 4.564 16.685 ( 0.000 0.000 -2.925) 2.925 ======================= Grid point 76 (26/72) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 16.319 0.000 18.937) 24.999 0.755 ( 18.830 0.000 18.242) 26.217 1.207 ( 23.062 0.000 34.243) 41.285 1.403 ( 4.287 0.000 -9.472) 10.397 1.557 ( 7.268 0.000 -15.782) 17.376 1.628 ( -2.903 0.000 1.160) 3.126 1.710 ( -6.900 0.000 -0.880) 6.956 1.834 ( -11.885 0.000 6.975) 13.781 1.918 ( -2.204 0.000 2.869) 3.618 2.015 ( -4.224 0.000 -0.102) 4.225 2.127 ( 1.384 0.000 -2.430) 2.796 2.144 ( -4.389 0.000 -6.367) 7.733 2.278 ( -4.379 0.000 -3.293) 5.479 2.285 ( 10.940 0.000 14.972) 18.543 2.437 ( 5.789 0.000 -6.666) 8.829 2.489 ( 6.164 0.000 2.199) 6.545 2.596 ( 4.211 0.000 -9.830) 10.694 2.611 ( 2.730 0.000 -0.309) 2.748 2.623 ( 10.919 0.000 -5.721) 12.327 2.868 ( 0.411 0.000 3.149) 3.176 2.928 ( -0.875 0.000 -10.572) 10.608 3.003 ( -1.909 0.000 -2.166) 2.887 3.087 ( -0.642 0.000 12.315) 12.331 3.169 ( 7.318 0.000 -13.194) 15.088 3.453 ( -13.464 0.000 4.847) 14.310 3.607 ( -6.986 0.000 -7.393) 10.172 3.803 ( -11.086 0.000 -8.328) 13.866 3.889 ( -12.286 0.000 -8.884) 15.162 4.326 ( 7.150 0.000 7.624) 10.452 4.509 ( 0.765 0.000 -3.032) 3.127 4.591 ( -1.654 0.000 -0.157) 1.661 4.637 ( -6.133 0.000 5.566) 8.282 4.725 ( -7.707 0.000 3.232) 8.357 4.818 ( -4.093 0.000 3.758) 5.557 5.033 ( 6.066 0.000 7.035) 9.289 5.309 ( 1.334 0.000 0.550) 1.443 5.374 ( 8.496 0.000 -2.470) 8.848 5.548 ( 7.938 0.000 -8.405) 11.561 5.715 ( -6.856 0.000 9.976) 12.105 6.020 ( -4.391 0.000 -3.011) 5.324 6.625 ( 1.406 0.000 4.631) 4.840 6.796 ( -2.862 0.000 0.329) 2.881 7.082 ( 8.835 0.000 3.013) 9.334 7.127 ( 0.058 0.000 -5.460) 5.461 7.235 ( -3.100 0.000 -6.168) 6.903 7.246 ( -3.430 0.000 2.078) 4.010 7.363 ( 8.232 0.000 -4.186) 9.235 7.389 ( 5.633 0.000 -4.920) 7.480 7.614 ( 4.561 0.000 4.738) 6.577 7.718 ( 2.350 0.000 -0.268) 2.366 7.991 ( -0.670 0.000 2.121) 2.224 8.030 ( -0.954 0.000 0.244) 0.985 8.158 ( 14.817 0.000 6.797) 16.301 8.489 ( 3.501 0.000 -6.495) 7.378 8.883 ( -9.013 0.000 2.983) 9.494 9.053 ( -14.009 0.000 0.555) 14.020 9.287 ( 0.353 0.000 1.385) 1.430 9.362 ( -1.393 0.000 -1.571) 2.100 9.544 ( -0.696 0.000 3.500) 3.568 9.783 ( 8.632 0.000 -5.371) 10.167 9.947 ( 7.195 0.000 -6.368) 9.608 9.989 ( 14.052 0.000 -4.720) 14.823 10.011 ( 0.747 0.000 0.970) 1.225 10.065 ( -0.550 0.000 -1.126) 1.254 10.812 ( 1.437 0.000 9.944) 10.048 11.181 ( -0.322 0.000 -4.803) 4.814 11.221 ( -25.235 0.000 13.914) 28.817 11.413 ( -9.109 0.000 -1.900) 9.305 11.569 ( 0.144 0.000 -0.136) 0.198 11.580 ( -0.145 0.000 -0.548) 0.567 11.595 ( 0.140 0.000 0.488) 0.508 11.603 ( -0.093 0.000 0.229) 0.248 12.376 ( -3.084 0.000 2.956) 4.272 12.454 ( -4.188 0.000 2.892) 5.089 12.733 ( 0.594 0.000 -1.434) 1.552 12.779 ( 0.130 0.000 -1.704) 1.709 14.511 ( 6.354 0.000 -0.931) 6.422 14.612 ( 6.441 0.000 -6.268) 8.987 15.001 ( 3.282 0.000 2.241) 3.974 15.147 ( 2.563 0.000 -2.701) 3.724 16.027 ( -0.064 0.000 2.980) 2.980 16.250 ( -2.835 0.000 -4.634) 5.433 16.425 ( -7.076 0.000 5.232) 8.800 16.489 ( -8.706 0.000 5.600) 10.351 ======================= Grid point 77 (27/72) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( 19.237 0.000 10.909) 22.115 1.119 ( 19.300 0.000 14.495) 24.137 1.419 ( -14.490 0.000 5.751) 15.589 1.480 ( -17.780 0.000 10.062) 20.430 1.519 ( 4.490 0.000 -6.531) 7.926 1.616 ( -4.280 0.000 -1.654) 4.589 1.729 ( 21.112 0.000 8.673) 22.824 1.749 ( 9.826 0.000 -8.077) 12.719 1.899 ( 0.512 0.000 0.791) 0.942 1.938 ( -3.428 0.000 -0.524) 3.468 2.042 ( -0.819 0.000 -7.189) 7.235 2.160 ( 2.114 0.000 -4.044) 4.563 2.208 ( -3.028 0.000 -4.613) 5.518 2.357 ( -15.342 0.000 2.060) 15.479 2.590 ( 4.218 0.000 3.467) 5.460 2.598 ( 14.570 0.000 13.059) 19.566 2.638 ( -0.538 0.000 2.871) 2.921 2.694 ( 6.036 0.000 0.969) 6.113 2.810 ( 2.227 0.000 4.437) 4.964 2.868 ( -5.700 0.000 7.010) 9.035 2.895 ( 2.503 0.000 0.075) 2.504 2.953 ( -3.174 0.000 -1.666) 3.585 3.138 ( 8.015 0.000 -2.884) 8.518 3.219 ( 0.467 0.000 -0.015) 0.467 3.329 ( 3.937 0.000 -17.426) 17.866 3.434 ( -13.221 0.000 -12.500) 18.195 3.600 ( -9.395 0.000 -11.920) 15.178 3.648 ( -8.516 0.000 -14.593) 16.896 4.414 ( 1.019 0.000 2.188) 2.414 4.438 ( -3.110 0.000 2.032) 3.715 4.506 ( -3.141 0.000 3.138) 4.440 4.529 ( -4.599 0.000 -2.667) 5.316 4.725 ( 2.688 0.000 3.487) 4.403 4.766 ( -1.661 0.000 1.525) 2.255 5.167 ( 6.656 0.000 9.768) 11.820 5.269 ( -4.224 0.000 7.163) 8.316 5.527 ( 6.751 0.000 -2.021) 7.047 5.623 ( -3.462 0.000 2.882) 4.505 5.709 ( 8.990 0.000 -0.042) 8.990 5.888 ( -9.068 0.000 -1.912) 9.267 6.666 ( 2.861 0.000 3.817) 4.770 6.730 ( -3.762 0.000 2.350) 4.435 7.139 ( 1.316 0.000 -6.202) 6.340 7.169 ( 2.464 0.000 0.517) 2.517 7.178 ( -2.702 0.000 -6.166) 6.732 7.213 ( -1.551 0.000 0.081) 1.553 7.484 ( 5.682 0.000 -2.095) 6.056 7.519 ( 3.219 0.000 -2.651) 4.170 7.703 ( 4.091 0.000 3.280) 5.244 7.746 ( -0.169 0.000 1.304) 1.315 7.985 ( 0.360 0.000 1.381) 1.427 8.006 ( -1.502 0.000 0.475) 1.575 8.464 ( 14.973 0.000 1.148) 15.017 8.583 ( 6.710 0.000 -3.320) 7.486 8.707 ( -8.688 0.000 1.561) 8.827 8.802 ( -12.504 0.000 -1.585) 12.604 9.300 ( 1.171 0.000 0.515) 1.279 9.330 ( -1.817 0.000 -0.630) 1.923 9.564 ( 4.696 0.000 5.813) 7.473 9.723 ( -9.978 0.000 -0.515) 9.991 10.029 ( 1.105 0.000 0.249) 1.133 10.050 ( -0.985 0.000 -0.547) 1.127 10.180 ( 13.548 0.000 0.729) 13.568 10.262 ( 9.749 0.000 0.359) 9.756 10.722 ( -6.521 0.000 6.632) 9.300 10.840 ( -14.289 0.000 3.947) 14.824 11.231 ( 2.489 0.000 -3.561) 4.344 11.277 ( -3.562 0.000 -4.273) 5.563 11.572 ( 0.209 0.000 -0.235) 0.314 11.576 ( -0.199 0.000 -0.370) 0.420 11.598 ( 0.175 0.000 0.358) 0.399 11.601 ( -0.156 0.000 0.279) 0.319 12.342 ( -0.170 0.000 1.574) 1.583 12.375 ( -3.451 0.000 1.605) 3.806 12.752 ( 1.194 0.000 -0.909) 1.500 12.772 ( -0.792 0.000 -0.971) 1.253 14.629 ( 5.615 0.000 0.191) 5.618 14.685 ( 0.474 0.000 -2.472) 2.517 15.073 ( 3.960 0.000 1.878) 4.383 15.141 ( -2.761 0.000 0.738) 2.858 16.051 ( 2.988 0.000 -0.852) 3.107 16.143 ( -6.423 0.000 -1.995) 6.726 16.363 ( 0.058 0.000 1.694) 1.695 16.393 ( -3.081 0.000 1.892) 3.615 ======================= Grid point 80 (28/72) ======================= q-point: ( 0.00 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 0.000 17.168 17.540) 24.544 0.754 ( 0.000 18.146 17.953) 25.526 1.416 ( 0.000 29.155 10.405) 30.956 1.515 ( 0.000 12.466 -13.739) 18.552 1.556 ( 0.000 14.248 2.611) 14.485 1.812 ( 0.000 15.469 2.082) 15.609 1.932 ( 0.000 12.914 -3.079) 13.276 1.956 ( 0.000 7.661 9.326) 12.070 2.106 ( 0.000 11.931 4.272) 12.672 2.137 ( 0.000 2.162 -4.121) 4.654 2.186 ( 0.000 5.031 10.209) 11.382 2.230 ( 0.000 14.551 -1.748) 14.655 2.305 ( 0.000 10.661 0.894) 10.698 2.375 ( 0.000 -0.488 -9.156) 9.169 2.487 ( 0.000 3.254 -1.411) 3.547 2.506 ( 0.000 6.877 -11.080) 13.041 2.558 ( 0.000 15.873 7.722) 17.652 2.617 ( 0.000 12.341 -4.802) 13.243 2.781 ( 0.000 14.731 -3.579) 15.159 3.023 ( 0.000 8.896 5.349) 10.380 3.047 ( 0.000 10.554 -12.850) 16.628 3.125 ( 0.000 4.027 1.565) 4.321 3.142 ( 0.000 12.342 2.925) 12.684 3.229 ( 0.000 17.976 -5.694) 18.856 3.490 ( 0.000 1.957 -10.276) 10.461 3.728 ( 0.000 -3.862 12.500) 13.083 3.863 ( 0.000 -2.932 -10.813) 11.203 4.004 ( 0.000 2.325 2.540) 3.444 4.228 ( 0.000 1.537 7.521) 7.677 4.458 ( 0.000 0.524 -3.277) 3.319 4.591 ( 0.000 -2.194 10.449) 10.677 4.679 ( 0.000 -3.430 4.738) 5.849 4.786 ( 0.000 -1.594 4.621) 4.888 4.889 ( 0.000 0.014 2.016) 2.016 4.983 ( 0.000 -2.766 -0.011) 2.766 5.191 ( 0.000 -0.470 -1.730) 1.793 5.330 ( 0.000 1.790 -1.566) 2.378 5.393 ( 0.000 -3.203 -8.806) 9.371 5.735 ( 0.000 -6.479 6.144) 8.929 5.956 ( 0.000 -8.679 -3.743) 9.452 6.897 ( 0.000 -1.522 4.364) 4.622 6.920 ( 0.000 3.629 -1.438) 3.904 6.966 ( 0.000 13.833 -11.916) 18.258 7.190 ( 0.000 -2.610 -6.875) 7.354 7.229 ( 0.000 9.058 0.006) 9.058 7.306 ( 0.000 1.324 0.445) 1.397 7.335 ( 0.000 0.952 -1.668) 1.921 7.383 ( 0.000 7.731 -4.983) 9.198 7.750 ( 0.000 16.498 3.198) 16.805 7.842 ( 0.000 13.467 -0.865) 13.494 8.056 ( 0.000 5.678 10.822) 12.221 8.141 ( 0.000 13.775 1.702) 13.880 8.175 ( 0.000 12.044 0.312) 12.048 8.473 ( 0.000 2.303 -6.526) 6.920 8.891 ( 0.000 -9.775 2.553) 10.103 9.144 ( 0.000 -2.067 9.741) 9.958 9.232 ( 0.000 -10.351 -7.234) 12.628 9.478 ( 0.000 -5.891 -3.726) 6.971 9.496 ( 0.000 12.091 3.433) 12.569 9.706 ( 0.000 5.227 -3.773) 6.447 9.862 ( 0.000 -8.763 1.238) 8.850 9.940 ( 0.000 7.160 -1.149) 7.251 10.016 ( 0.000 -4.887 -2.064) 5.305 10.138 ( 0.000 14.976 -17.792) 23.256 10.795 ( 0.000 1.076 10.621) 10.676 11.153 ( 0.000 -2.234 -2.520) 3.367 11.275 ( 0.000 -18.111 5.155) 18.831 11.340 ( 0.000 -17.340 -1.575) 17.411 11.516 ( 0.000 -0.605 -0.427) 0.740 11.544 ( 0.000 -2.467 -4.354) 5.004 11.654 ( 0.000 5.022 4.632) 6.832 11.748 ( 0.000 6.054 0.955) 6.129 12.429 ( 0.000 -8.377 2.093) 8.634 12.441 ( 0.000 0.430 1.767) 1.819 12.664 ( 0.000 -10.556 -2.494) 10.846 12.670 ( 0.000 -6.306 -1.992) 6.613 14.590 ( 0.000 4.531 -2.215) 5.043 14.604 ( 0.000 9.044 -6.940) 11.400 14.941 ( 0.000 -2.334 2.920) 3.738 15.142 ( 0.000 3.345 -7.433) 8.151 15.954 ( 0.000 -7.678 4.019) 8.667 16.153 ( 0.000 -11.017 -3.648) 11.605 16.374 ( 0.000 -11.840 3.878) 12.459 16.418 ( 0.000 -18.757 8.260) 20.495 ======================= Grid point 81 (29/72) ======================= q-point: ( 0.20 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 13.626 11.233 16.432) 24.121 0.922 ( 12.980 13.942 15.994) 24.873 1.499 ( 6.267 10.993 -9.409) 15.768 1.599 ( 9.052 17.865 -6.014) 20.911 1.676 ( 10.385 21.794 10.201) 26.209 1.798 ( -2.313 13.221 0.478) 13.431 1.820 ( -9.827 10.054 3.296) 14.440 1.889 ( -7.647 9.981 4.343) 13.302 2.091 ( -0.208 10.376 1.130) 10.439 2.124 ( -2.632 6.836 -5.864) 9.383 2.173 ( -3.603 12.891 -0.218) 13.387 2.289 ( -1.044 11.633 -0.682) 11.700 2.314 ( 10.586 4.962 11.068) 16.099 2.404 ( -4.532 8.991 -7.060) 12.297 2.456 ( 7.347 3.207 -3.419) 8.715 2.606 ( 6.852 5.915 -0.182) 9.054 2.629 ( 8.133 6.035 -2.325) 10.391 2.695 ( 5.052 13.387 -1.497) 14.387 2.782 ( 1.546 13.297 -1.203) 13.440 2.981 ( -2.389 10.583 1.791) 10.996 3.089 ( 0.673 4.008 8.737) 9.637 3.124 ( -0.039 16.029 -1.112) 16.068 3.173 ( 1.963 11.815 -3.647) 12.520 3.236 ( 3.080 11.697 -13.984) 18.490 3.482 ( -10.213 3.756 1.206) 10.949 3.560 ( -6.888 -2.355 -2.213) 7.608 3.769 ( -9.290 -2.747 -10.245) 14.100 3.881 ( -10.838 2.474 -4.545) 12.010 4.317 ( 6.430 -0.031 8.632) 10.764 4.493 ( -0.007 -1.164 -2.067) 2.372 4.572 ( -1.552 -2.085 1.673) 3.091 4.616 ( -5.655 -1.692 5.469) 8.047 4.708 ( -8.664 -1.379 1.760) 8.948 4.786 ( -3.908 -2.841 2.912) 5.641 5.024 ( 5.758 -0.148 6.833) 8.937 5.307 ( -0.910 -0.133 0.250) 0.953 5.356 ( 9.375 -1.567 -3.109) 10.000 5.466 ( 6.398 -4.625 -5.851) 9.827 5.651 ( -5.192 -5.270 7.762) 10.723 5.944 ( -3.010 -6.802 -4.543) 8.716 6.900 ( 0.400 9.687 -2.899) 10.120 6.924 ( 1.795 7.225 -1.411) 7.577 7.051 ( 3.482 2.610 -0.904) 4.444 7.175 ( -3.386 4.428 -2.502) 6.110 7.243 ( 2.105 -0.273 -1.607) 2.662 7.255 ( -0.389 1.599 -0.147) 1.652 7.381 ( 3.273 2.658 -3.070) 5.215 7.445 ( 4.767 5.978 -4.594) 8.920 7.771 ( 2.532 14.909 3.649) 15.556 7.856 ( 1.471 12.598 -0.512) 12.694 8.108 ( 1.412 10.560 3.095) 11.095 8.158 ( -1.366 11.541 0.326) 11.626 8.227 ( 11.963 7.781 5.442) 15.273 8.500 ( 2.922 1.330 -4.825) 5.795 8.866 ( -3.223 -3.355 1.805) 4.991 8.997 ( -9.449 -2.639 2.679) 10.170 9.254 ( -3.744 -3.864 -0.877) 5.451 9.333 ( -1.516 -2.759 -0.834) 3.257 9.628 ( 1.446 7.108 2.901) 7.813 9.784 ( 4.439 -1.678 -2.751) 5.485 9.884 ( 2.674 -7.174 1.591) 7.819 9.972 ( -2.805 -5.681 -0.488) 6.354 10.023 ( 8.625 4.075 -2.745) 9.926 10.153 ( 2.248 9.232 -12.267) 15.517 10.808 ( -0.705 -0.838 9.324) 9.388 11.090 ( -8.370 -9.948 4.404) 13.727 11.190 ( -7.849 -0.119 0.439) 7.862 11.288 ( -6.071 -13.495 -3.393) 15.182 11.483 ( -1.865 -7.595 -0.399) 7.831 11.535 ( 0.818 -0.525 -1.745) 1.998 11.619 ( -3.433 3.706 3.426) 6.104 11.679 ( -0.841 6.909 0.749) 7.000 12.350 ( -4.033 -4.679 1.529) 6.363 12.427 ( -3.843 -3.543 1.447) 5.423 12.672 ( 1.767 -6.834 -1.719) 7.265 12.709 ( 1.767 -7.059 -1.266) 7.386 14.594 ( 2.479 5.564 -1.140) 6.197 14.665 ( 3.733 3.504 -5.404) 7.445 14.981 ( 3.702 -1.969 2.977) 5.142 15.169 ( 1.024 1.442 -4.575) 4.905 15.946 ( -0.391 -8.040 2.558) 8.446 16.137 ( -2.798 -10.992 -3.145) 11.770 16.308 ( -4.935 -11.067 5.126) 13.157 16.353 ( -3.924 -12.156 4.407) 13.513 ======================= Grid point 82 (30/72) ======================= q-point: ( 0.40 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 21.459 7.370 11.102) 25.261 1.202 ( 16.139 8.692 12.072) 21.949 1.495 ( -12.626 4.783 5.592) 14.613 1.551 ( -17.877 8.586 5.937) 20.701 1.687 ( 4.546 14.540 -6.840) 16.699 1.781 ( -2.714 12.138 -3.752) 12.991 1.823 ( 6.852 10.701 -10.012) 16.177 1.905 ( 5.521 14.417 1.777) 15.540 2.042 ( -3.991 9.664 -3.670) 11.081 2.057 ( -3.843 10.435 -3.873) 11.775 2.205 ( 10.869 19.834 5.356) 23.243 2.298 ( 2.935 13.082 -3.716) 13.912 2.338 ( -2.792 11.052 -4.870) 12.396 2.482 ( -6.573 12.194 3.188) 14.215 2.600 ( 12.452 1.637 10.394) 16.302 2.684 ( 3.166 5.104 5.205) 7.948 2.740 ( 1.999 6.867 4.180) 8.285 2.796 ( 3.179 12.650 4.813) 13.903 2.867 ( 3.924 6.392 3.052) 8.097 2.911 ( -5.050 9.373 5.619) 12.039 3.113 ( -0.206 12.478 -0.145) 12.480 3.118 ( -1.987 17.686 0.647) 17.809 3.161 ( 4.950 4.303 -0.999) 6.634 3.231 ( -2.250 3.282 2.551) 4.727 3.381 ( 0.562 5.991 -15.763) 16.873 3.450 ( -8.044 2.330 -11.690) 14.380 3.573 ( -5.167 -0.277 -12.192) 13.245 3.680 ( -9.084 4.597 -15.728) 18.735 4.406 ( 1.889 -1.019 3.801) 4.365 4.426 ( -3.941 -1.033 1.141) 4.231 4.486 ( -3.587 -0.966 2.235) 4.336 4.505 ( -3.656 -1.665 -1.698) 4.361 4.689 ( 2.134 -3.160 4.665) 6.024 4.729 ( -2.173 -3.277 3.515) 5.274 5.143 ( 5.951 -1.339 8.189) 10.211 5.240 ( -4.551 -2.020 6.164) 7.924 5.510 ( 5.612 -1.563 -1.926) 6.136 5.577 ( -1.023 -4.233 -0.394) 4.372 5.640 ( 8.964 -4.548 1.374) 10.146 5.827 ( -8.889 -5.069 -3.073) 10.684 6.920 ( 1.799 12.818 -0.578) 12.956 6.954 ( -0.345 20.024 -1.260) 20.066 7.052 ( 0.655 -5.640 -0.912) 5.750 7.106 ( -3.626 1.675 -2.733) 4.839 7.276 ( 1.377 3.256 -1.259) 3.752 7.286 ( 0.831 3.960 -1.172) 4.213 7.458 ( 4.312 -1.865 -1.722) 5.004 7.503 ( 0.387 -0.419 -2.574) 2.636 7.837 ( 3.525 12.726 2.583) 13.456 7.875 ( -0.212 12.047 0.748) 12.072 8.120 ( 0.504 12.781 1.132) 12.841 8.134 ( -1.010 11.842 0.610) 11.900 8.508 ( 14.498 4.448 0.611) 15.178 8.593 ( 6.533 1.107 -2.640) 7.132 8.757 ( -7.338 4.400 0.542) 8.573 8.809 ( -10.507 1.075 -0.492) 10.573 9.245 ( 3.652 -5.000 2.540) 6.692 9.314 ( -2.099 -2.069 0.344) 2.968 9.623 ( 1.347 4.613 2.233) 5.299 9.736 ( -8.655 0.377 -1.954) 8.881 9.904 ( 0.922 -9.961 2.543) 10.322 9.930 ( -1.697 -9.158 1.536) 9.440 10.228 ( 11.668 2.668 0.133) 11.970 10.306 ( 8.279 2.843 0.121) 8.754 10.705 ( -4.915 -1.516 5.984) 7.891 10.854 ( -14.703 1.603 2.275) 14.964 11.117 ( -0.145 -9.233 -5.800) 10.905 11.160 ( -4.584 -9.585 -5.711) 12.062 11.494 ( 2.106 -7.134 2.495) 7.845 11.537 ( -1.975 -3.264 2.697) 4.672 11.624 ( 3.682 3.553 -0.722) 5.168 11.675 ( -1.061 6.907 -1.440) 7.135 12.305 ( -0.361 -4.786 1.132) 4.931 12.342 ( -3.971 -4.347 1.040) 5.979 12.706 ( 1.476 -5.590 -0.991) 5.866 12.723 ( -0.193 -5.838 -0.910) 5.911 14.667 ( 4.164 3.095 0.207) 5.192 14.710 ( 0.267 1.967 -1.689) 2.606 15.062 ( 4.573 -1.191 2.220) 5.221 15.143 ( -3.480 -0.121 0.309) 3.496 15.963 ( 2.584 -8.716 -1.040) 9.150 16.044 ( -5.575 -9.648 -2.055) 11.331 16.269 ( 0.088 -9.299 1.505) 9.421 16.292 ( -2.305 -9.859 1.759) 10.276 ======================= Grid point 85 (31/72) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( 0.000 20.128 9.716) 22.351 1.157 ( 0.000 20.988 7.744) 22.371 1.669 ( 0.000 10.342 -12.077) 15.900 1.755 ( 0.000 12.023 -14.763) 19.040 2.109 ( 0.000 9.821 -2.722) 10.191 2.110 ( 0.000 12.995 5.641) 14.166 2.168 ( 0.000 3.279 4.784) 5.800 2.200 ( 0.000 6.517 -1.765) 6.751 2.227 ( 0.000 16.551 6.521) 17.789 2.257 ( 0.000 24.870 3.158) 25.070 2.386 ( 0.000 2.917 -5.393) 6.131 2.503 ( 0.000 8.891 1.120) 8.961 2.523 ( 0.000 14.023 -7.014) 15.679 2.609 ( 0.000 25.676 0.159) 25.676 2.690 ( 0.000 19.931 -1.687) 20.003 2.707 ( 0.000 19.363 5.712) 20.188 2.877 ( 0.000 14.259 7.485) 16.104 2.937 ( 0.000 7.900 0.622) 7.924 3.045 ( 0.000 19.402 -2.225) 19.530 3.146 ( 0.000 4.033 12.520) 13.153 3.293 ( 0.000 17.150 7.323) 18.648 3.469 ( 0.000 23.483 -16.407) 28.647 3.499 ( 0.000 19.100 3.637) 19.443 3.571 ( 0.000 9.030 -9.252) 12.928 3.694 ( 0.000 26.329 -6.303) 27.073 3.742 ( 0.000 1.969 -5.140) 5.505 3.858 ( 0.000 8.438 -0.628) 8.461 4.096 ( 0.000 7.755 -2.255) 8.076 4.286 ( 0.000 4.482 8.131) 9.284 4.503 ( 0.000 4.872 -2.645) 5.543 4.532 ( 0.000 -3.079 9.433) 9.923 4.603 ( 0.000 -3.983 2.854) 4.900 4.752 ( 0.000 -1.571 3.089) 3.465 4.845 ( 0.000 -4.110 -2.178) 4.651 4.998 ( 0.000 5.130 3.679) 6.313 5.184 ( 0.000 -0.314 -2.258) 2.280 5.334 ( 0.000 -2.349 -4.551) 5.122 5.380 ( 0.000 2.935 -2.350) 3.760 5.607 ( 0.000 -5.834 2.719) 6.436 5.765 ( 0.000 -10.024 -3.860) 10.742 6.846 ( 0.000 -2.947 3.724) 4.749 6.903 ( 0.000 -3.997 2.671) 4.807 7.030 ( 0.000 -2.796 -5.947) 6.572 7.170 ( 0.000 -0.693 -5.147) 5.193 7.342 ( 0.000 3.717 -0.261) 3.726 7.398 ( 0.000 4.520 -5.555) 7.161 7.474 ( 0.000 10.805 0.922) 10.844 7.533 ( 0.000 6.543 -1.728) 6.768 8.084 ( 0.000 13.249 1.302) 13.313 8.126 ( 0.000 13.022 -0.937) 13.056 8.236 ( 0.000 12.429 10.072) 15.998 8.386 ( 0.000 4.878 2.735) 5.592 8.470 ( 0.000 13.488 -2.126) 13.654 8.551 ( 0.000 9.908 -0.496) 9.921 8.719 ( 0.000 -5.128 1.677) 5.395 9.012 ( 0.000 -10.864 -10.239) 14.928 9.165 ( 0.000 5.176 4.110) 6.609 9.301 ( 0.000 -10.910 -1.387) 10.998 9.601 ( 0.000 -10.655 6.682) 12.577 9.777 ( 0.000 15.416 2.226) 15.576 9.858 ( 0.000 4.984 0.946) 5.073 9.885 ( 0.000 -5.909 -4.507) 7.432 10.094 ( 0.000 6.933 0.310) 6.940 10.322 ( 0.000 3.919 -11.230) 11.894 10.792 ( 0.000 -1.479 7.861) 7.999 10.968 ( 0.000 -12.183 -1.846) 12.322 11.010 ( 0.000 -8.243 -0.633) 8.267 11.145 ( 0.000 -3.344 2.817) 4.373 11.502 ( 0.000 -2.575 -9.416) 9.762 11.511 ( 0.000 -0.618 1.023) 1.195 11.764 ( 0.000 6.038 3.341) 6.900 11.842 ( 0.000 2.282 3.288) 4.003 12.182 ( 0.000 -15.250 4.382) 15.867 12.369 ( 0.000 -13.360 -3.744) 13.875 12.410 ( 0.000 -9.359 0.046) 9.359 12.488 ( 0.000 -12.005 -3.067) 12.391 14.640 ( 0.000 -0.243 -2.088) 2.102 14.684 ( 0.000 0.900 -4.518) 4.607 14.891 ( 0.000 -2.550 5.864) 6.394 15.174 ( 0.000 -0.443 -7.340) 7.353 15.748 ( 0.000 -12.695 2.613) 12.961 15.868 ( 0.000 -16.787 -1.547) 16.858 16.053 ( 0.000 -18.908 5.394) 19.663 16.064 ( 0.000 -18.558 2.594) 18.738 ======================= Grid point 86 (32/72) ======================= q-point: ( 0.20 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 5.749 19.008 9.413) 21.976 1.249 ( 7.982 17.766 8.589) 21.286 1.668 ( 1.740 9.315 -11.008) 14.525 1.843 ( 5.609 10.427 -13.141) 17.689 1.986 ( -9.612 9.636 -3.295) 14.004 2.094 ( -6.997 10.998 -0.825) 13.061 2.131 ( -3.504 4.407 -1.990) 5.971 2.204 ( 2.111 15.052 4.612) 15.883 2.274 ( 6.181 21.650 6.177) 23.347 2.327 ( 6.650 11.256 7.362) 15.004 2.464 ( -4.039 18.486 -1.953) 19.022 2.500 ( 3.759 1.647 -6.775) 7.921 2.532 ( 3.693 10.645 -3.822) 11.898 2.623 ( 1.361 15.533 -1.926) 15.711 2.702 ( 3.223 18.401 4.858) 19.303 2.738 ( 6.902 23.112 3.500) 24.374 2.869 ( -1.120 11.769 6.922) 13.699 2.968 ( 1.119 6.674 6.037) 9.069 3.030 ( -0.264 14.333 -1.818) 14.450 3.184 ( 2.784 10.813 5.242) 12.335 3.302 ( 1.331 17.386 6.463) 18.596 3.443 ( -3.783 17.471 0.312) 17.879 3.509 ( -0.986 12.604 -5.160) 13.655 3.565 ( -1.572 18.135 -7.213) 19.580 3.647 ( -3.115 14.545 -8.041) 16.909 3.716 ( -1.092 16.259 -7.378) 17.888 3.773 ( -8.268 12.800 -2.350) 15.419 4.017 ( -6.255 11.991 -5.914) 14.761 4.333 ( 3.408 1.420 8.147) 8.945 4.488 ( -2.695 1.378 0.149) 3.030 4.511 ( -2.374 -3.118 5.270) 6.567 4.591 ( -1.254 -0.356 3.345) 3.590 4.683 ( -7.448 -1.806 -0.389) 7.673 4.729 ( -5.034 -0.872 -0.411) 5.125 5.057 ( 4.944 4.021 5.277) 8.274 5.297 ( -2.208 -1.565 -3.418) 4.360 5.325 ( 9.218 -0.615 -1.223) 9.319 5.413 ( 3.025 -1.008 -2.293) 3.927 5.541 ( -3.362 -5.475 4.383) 7.777 5.787 ( -0.444 -8.509 -5.451) 10.115 6.901 ( 2.686 -4.487 2.388) 5.749 6.915 ( 2.682 -2.922 3.836) 5.518 7.109 ( 6.787 -2.139 -5.143) 8.780 7.168 ( 1.268 -1.623 -3.674) 4.212 7.342 ( 0.579 6.353 -1.380) 6.527 7.395 ( -0.096 6.866 -5.255) 8.646 7.461 ( -1.743 6.792 1.742) 7.225 7.563 ( 0.729 4.967 -2.532) 5.623 8.116 ( 1.459 16.706 0.698) 16.784 8.133 ( 1.291 13.321 -0.145) 13.385 8.316 ( 8.800 9.320 5.588) 13.983 8.356 ( -0.686 4.884 1.802) 5.251 8.480 ( 1.104 13.598 0.718) 13.661 8.570 ( 2.090 7.187 -0.270) 7.490 8.784 ( 5.855 -0.717 2.311) 6.335 9.010 ( -1.878 0.850 -5.379) 5.761 9.144 ( -3.632 -3.610 1.034) 5.224 9.229 ( -2.765 -7.288 -0.399) 7.806 9.593 ( -0.735 -10.902 5.493) 12.230 9.817 ( -5.295 -3.983 -1.446) 6.782 9.838 ( 1.097 5.567 0.431) 5.691 9.869 ( -0.868 2.563 -0.140) 2.710 10.115 ( 4.982 5.640 -0.092) 7.526 10.286 ( -1.680 3.763 -7.080) 8.192 10.768 ( -3.874 -2.589 6.995) 8.405 10.907 ( -2.014 -7.497 -2.589) 8.183 11.043 ( -0.078 -7.630 -3.059) 8.220 11.186 ( 0.246 -0.774 0.802) 1.141 11.366 ( -7.529 -3.722 0.174) 8.400 11.544 ( -1.199 0.409 -1.829) 2.225 11.724 ( -4.626 5.893 2.021) 7.760 11.794 ( 0.280 3.248 1.571) 3.618 12.146 ( -2.382 -14.800 2.443) 15.188 12.304 ( -6.565 -9.282 -1.960) 11.537 12.450 ( 3.709 -14.997 -0.521) 15.458 12.520 ( 1.477 -12.137 -2.132) 12.411 14.663 ( 2.262 0.702 -1.442) 2.773 14.703 ( 2.048 0.604 -3.696) 4.268 14.932 ( 3.920 -2.790 5.371) 7.211 15.173 ( -0.777 -1.233 -4.376) 4.612 15.728 ( -1.291 -13.445 1.584) 13.600 15.857 ( -2.028 -16.407 -1.604) 16.610 16.026 ( -1.572 -16.972 2.844) 17.280 16.052 ( -1.210 -17.708 2.569) 17.934 ======================= Grid point 87 (33/72) ======================= q-point: ( 0.40 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 17.700 11.957 8.602) 23.027 1.433 ( 10.974 13.421 7.260) 18.795 1.638 ( -8.020 9.405 1.984) 12.519 1.724 ( -17.273 9.047 3.580) 19.825 1.946 ( 1.529 7.749 -9.088) 12.040 1.989 ( 1.881 12.874 -11.006) 17.041 2.089 ( 0.098 8.254 -10.715) 13.526 2.180 ( -4.873 17.490 -4.820) 18.785 2.351 ( 1.349 20.432 1.684) 20.545 2.382 ( -2.380 19.306 -0.016) 19.452 2.505 ( 7.656 9.826 6.566) 14.081 2.536 ( 3.589 8.205 -1.206) 9.036 2.590 ( 2.117 10.830 0.064) 11.035 2.705 ( 0.463 6.051 3.982) 7.259 2.779 ( 1.947 11.375 2.687) 11.849 2.804 ( -1.513 5.223 5.206) 7.528 2.944 ( 10.971 23.360 7.085) 26.763 3.006 ( 5.010 7.631 6.202) 11.036 3.083 ( 4.703 12.428 -3.024) 13.628 3.178 ( -5.661 10.795 -0.379) 12.195 3.319 ( -5.014 13.075 4.331) 14.658 3.331 ( -0.163 18.132 3.943) 18.557 3.440 ( -2.827 11.686 -1.111) 12.074 3.505 ( -6.537 10.456 -6.575) 13.975 3.591 ( -3.035 20.982 0.493) 21.206 3.595 ( -5.370 19.802 -1.233) 20.554 3.784 ( 6.799 22.143 -16.611) 28.504 3.907 ( -5.658 18.914 -12.458) 23.344 4.376 ( 0.993 -1.784 3.363) 3.934 4.410 ( -3.402 0.331 2.099) 4.011 4.467 ( -1.239 -2.075 2.954) 3.817 4.500 ( -5.732 0.941 -2.647) 6.384 4.636 ( 2.025 -0.528 4.635) 5.086 4.679 ( -2.161 0.459 3.654) 4.270 5.148 ( 4.341 2.340 5.194) 7.162 5.223 ( -3.897 0.792 3.283) 5.157 5.466 ( 2.473 -3.261 -1.225) 4.272 5.485 ( 1.538 -4.246 -1.807) 4.864 5.554 ( 7.945 -4.668 0.064) 9.215 5.715 ( -6.908 -6.185 -4.620) 10.360 6.931 ( 1.631 -4.343 2.511) 5.275 6.953 ( -0.096 -4.351 2.451) 4.995 7.217 ( 5.346 0.303 -2.143) 5.768 7.261 ( 5.319 4.179 -6.650) 9.486 7.333 ( -2.155 2.957 0.111) 3.661 7.378 ( -2.628 8.453 -4.007) 9.717 7.450 ( 2.362 3.592 0.912) 4.395 7.520 ( -4.219 2.315 -1.744) 5.119 8.140 ( 1.282 15.466 1.930) 15.638 8.152 ( 0.207 14.139 1.310) 14.201 8.377 ( 1.926 9.500 0.478) 9.705 8.403 ( -0.648 11.767 -0.628) 11.802 8.625 ( 10.713 5.271 0.729) 11.962 8.672 ( 10.266 10.780 0.461) 14.893 8.822 ( -4.863 3.118 1.041) 5.870 8.910 ( -8.480 9.541 -2.078) 12.933 9.115 ( 5.602 -7.930 3.640) 10.368 9.225 ( -1.860 -6.941 1.692) 7.382 9.584 ( 0.935 -10.241 1.298) 10.365 9.683 ( -8.387 -8.506 -1.495) 12.038 9.792 ( -2.814 -1.138 0.261) 3.047 9.805 ( -3.552 -0.003 0.312) 3.566 10.276 ( 8.475 3.326 1.631) 9.249 10.341 ( 4.389 1.233 1.625) 4.840 10.687 ( 0.781 0.391 3.071) 3.192 10.904 ( -15.393 2.181 -1.480) 15.617 10.935 ( 3.374 -5.449 -6.919) 9.432 11.038 ( -7.504 -2.127 -7.620) 10.904 11.383 ( 5.433 -3.341 7.829) 10.098 11.487 ( -4.894 -1.552 7.191) 8.836 11.723 ( 4.892 5.608 -3.272) 8.130 11.805 ( -1.606 5.379 -3.536) 6.635 12.120 ( 0.304 -14.001 1.191) 14.055 12.177 ( -5.646 -12.407 0.478) 13.639 12.504 ( 1.940 -14.751 -0.968) 14.909 12.527 ( -0.536 -13.842 -1.398) 13.923 14.715 ( 2.720 1.069 -0.518) 2.968 14.738 ( 0.697 0.510 -1.531) 1.758 15.023 ( 5.432 -2.668 3.814) 7.153 15.123 ( -4.496 -2.024 0.856) 5.004 15.728 ( 1.676 -14.510 -1.350) 14.668 15.789 ( -4.267 -15.477 -2.066) 16.187 16.016 ( 0.348 -15.709 1.061) 15.749 16.030 ( -1.021 -15.958 1.198) 16.036 ======================= Grid point 90 (34/72) ======================= q-point: ( 0.00 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.467 ( 0.000 16.824 4.554) 17.430 1.536 ( 0.000 16.967 1.623) 17.045 1.886 ( 0.000 11.194 -4.209) 11.959 2.007 ( 0.000 13.518 -11.447) 17.713 2.156 ( 0.000 0.436 7.390) 7.403 2.174 ( 0.000 0.863 -4.678) 4.756 2.269 ( 0.000 2.917 -7.621) 8.160 2.329 ( 0.000 2.421 -0.391) 2.453 2.462 ( 0.000 7.034 -4.615) 8.412 2.512 ( 0.000 13.539 -4.469) 14.258 2.690 ( 0.000 13.490 1.089) 13.533 2.704 ( 0.000 10.680 7.223) 12.894 2.872 ( 0.000 15.803 -1.066) 15.838 2.971 ( 0.000 12.612 6.216) 14.061 2.981 ( 0.000 18.354 1.272) 18.398 3.024 ( 0.000 8.922 -1.292) 9.015 3.188 ( 0.000 11.429 5.661) 12.754 3.239 ( 0.000 8.495 5.125) 9.921 3.279 ( 0.000 12.379 6.047) 13.777 3.469 ( 0.000 23.999 6.492) 24.862 3.591 ( 0.000 23.729 2.120) 23.823 3.651 ( 0.000 3.303 -1.745) 3.735 3.705 ( 0.000 -2.485 -11.231) 11.503 3.875 ( 0.000 15.677 7.448) 17.357 4.019 ( 0.000 22.273 -9.742) 24.310 4.201 ( 0.000 22.371 -1.478) 22.420 4.239 ( 0.000 18.793 2.098) 18.909 4.279 ( 0.000 9.718 -4.962) 10.912 4.367 ( 0.000 5.538 3.258) 6.425 4.561 ( 0.000 9.838 -3.375) 10.401 4.599 ( 0.000 6.218 0.635) 6.250 4.610 ( 0.000 1.335 -2.066) 2.459 4.795 ( 0.000 0.692 1.272) 1.449 4.820 ( 0.000 14.405 1.393) 14.473 5.166 ( 0.000 11.653 -1.306) 11.726 5.176 ( 0.000 -0.541 -2.654) 2.709 5.308 ( 0.000 0.054 3.889) 3.890 5.437 ( 0.000 3.228 -1.196) 3.442 5.528 ( 0.000 -1.563 1.311) 2.039 5.594 ( 0.000 -6.308 -2.042) 6.630 6.773 ( 0.000 -3.915 3.646) 5.350 6.845 ( 0.000 -1.250 5.978) 6.107 6.968 ( 0.000 -2.649 -5.339) 5.959 7.141 ( 0.000 -2.093 -2.038) 2.922 7.419 ( 0.000 3.971 -0.963) 4.086 7.471 ( 0.000 2.322 -5.586) 6.049 7.615 ( 0.000 1.624 0.290) 1.650 7.624 ( 0.000 4.550 0.087) 4.551 8.190 ( 0.000 -1.682 3.221) 3.634 8.276 ( 0.000 1.783 -2.107) 2.760 8.313 ( 0.000 -6.112 6.829) 9.165 8.486 ( 0.000 6.967 3.164) 7.652 8.588 ( 0.000 4.921 -4.194) 6.466 8.672 ( 0.000 -0.589 2.597) 2.663 8.760 ( 0.000 -1.219 -5.627) 5.757 8.858 ( 0.000 -6.639 -6.101) 9.017 9.184 ( 0.000 6.673 4.809) 8.226 9.373 ( 0.000 13.919 -2.483) 14.139 9.479 ( 0.000 -1.104 6.050) 6.150 9.782 ( 0.000 -2.635 -6.244) 6.777 9.917 ( 0.000 0.418 5.824) 5.839 10.046 ( 0.000 6.443 0.021) 6.443 10.266 ( 0.000 13.275 1.962) 13.419 10.310 ( 0.000 -5.087 2.770) 5.792 10.776 ( 0.000 0.502 -0.548) 0.744 10.846 ( 0.000 -0.898 -3.592) 3.703 10.908 ( 0.000 -3.042 -3.375) 4.543 11.106 ( 0.000 -2.152 -0.709) 2.265 11.382 ( 0.000 -9.702 -5.086) 10.955 11.473 ( 0.000 -3.505 6.180) 7.105 11.759 ( 0.000 -10.569 4.348) 11.428 11.871 ( 0.000 2.999 -2.495) 3.901 11.944 ( 0.000 -7.881 9.636) 12.448 12.066 ( 0.000 -12.853 -3.730) 13.383 12.201 ( 0.000 -13.349 -1.837) 13.475 12.233 ( 0.000 -12.099 -7.236) 14.098 14.591 ( 0.000 -4.019 -1.625) 4.335 14.685 ( 0.000 -0.281 -5.184) 5.191 14.836 ( 0.000 -3.226 8.152) 8.767 15.136 ( 0.000 -3.052 -4.603) 5.523 15.485 ( 0.000 -13.308 1.691) 13.415 15.531 ( 0.000 -16.747 0.200) 16.748 15.664 ( 0.000 -20.292 2.099) 20.400 15.687 ( 0.000 -18.672 0.753) 18.688 ======================= Grid point 91 (35/72) ======================= q-point: ( 0.20 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.492 ( 3.015 17.392 4.891) 18.317 1.577 ( 4.400 15.021 1.724) 15.747 1.874 ( -0.161 10.972 -4.325) 11.795 2.036 ( 2.054 8.912 -7.644) 11.919 2.134 ( -6.622 5.429 -8.008) 11.724 2.176 ( -1.004 2.557 -4.363) 5.156 2.235 ( 0.553 3.114 4.082) 5.163 2.400 ( 3.553 10.383 0.477) 10.985 2.485 ( 8.324 -0.020 -0.503) 8.339 2.568 ( 1.231 9.669 -3.894) 10.497 2.646 ( -1.880 10.168 0.031) 10.341 2.742 ( 4.147 11.011 3.648) 12.319 2.843 ( -3.200 19.364 1.733) 19.703 2.946 ( -1.471 18.047 1.277) 18.152 2.991 ( -3.591 4.612 7.297) 9.350 3.024 ( -3.060 16.322 -2.315) 16.767 3.058 ( -0.024 7.000 7.254) 10.081 3.157 ( -3.095 7.114 -1.038) 7.827 3.403 ( -1.889 10.378 -4.970) 11.661 3.508 ( -0.122 26.303 7.127) 27.252 3.557 ( 3.452 7.829 2.469) 8.906 3.673 ( -0.269 2.500 -6.676) 7.134 3.725 ( 5.172 17.970 3.518) 19.027 3.830 ( -4.685 15.607 8.077) 18.186 4.066 ( 3.020 23.223 -8.296) 24.845 4.142 ( -2.968 19.472 -3.074) 19.936 4.231 ( -2.176 22.403 0.978) 22.529 4.273 ( -0.707 8.628 -3.892) 9.492 4.341 ( -2.603 1.396 5.240) 6.015 4.526 ( -1.714 10.053 -3.398) 10.749 4.597 ( -3.360 5.773 -1.509) 6.848 4.626 ( -6.780 0.150 -0.526) 6.802 4.681 ( 4.035 13.419 1.991) 14.153 4.854 ( -1.044 14.132 -4.011) 14.728 5.192 ( 3.501 9.063 1.734) 9.869 5.269 ( 5.463 -0.306 -1.937) 5.804 5.318 ( 2.440 -0.908 2.451) 3.576 5.413 ( -2.390 1.666 2.009) 3.539 5.461 ( -3.219 -1.322 0.805) 3.572 5.632 ( 0.540 -6.486 -3.861) 7.568 6.804 ( 2.475 -4.333 5.173) 7.188 6.866 ( 1.811 -1.994 4.815) 5.517 7.046 ( 7.033 -3.029 -4.766) 9.020 7.140 ( 0.992 -1.586 -2.400) 3.043 7.439 ( -2.962 1.232 -1.748) 3.654 7.445 ( 2.934 2.830 -1.225) 4.256 7.600 ( -2.987 4.265 -1.538) 5.429 7.633 ( 0.311 3.269 -2.145) 3.922 8.246 ( 5.008 -4.597 0.756) 6.840 8.295 ( 2.819 2.333 -1.415) 3.923 8.394 ( 7.508 1.126 4.715) 8.937 8.478 ( 0.791 5.983 3.216) 6.839 8.628 ( 2.813 3.859 -0.253) 4.781 8.662 ( 1.349 2.105 2.107) 3.270 8.832 ( 4.781 -6.016 -4.910) 9.120 8.931 ( 7.149 -6.102 -5.116) 10.701 9.140 ( -3.748 10.676 5.328) 12.506 9.336 ( -3.948 14.846 -2.333) 15.538 9.441 ( -3.476 -3.715 5.065) 7.179 9.662 ( -9.769 -7.408 -2.062) 12.432 9.871 ( -6.419 -1.462 3.108) 7.280 9.983 ( -7.214 2.345 -0.821) 7.630 10.302 ( 4.890 12.618 0.996) 13.569 10.322 ( 1.684 1.096 1.151) 2.316 10.739 ( -3.871 -0.218 2.898) 4.840 10.857 ( 2.957 2.493 -5.826) 6.993 10.955 ( 3.449 -2.833 -4.646) 6.443 11.157 ( 2.059 -3.823 -4.284) 6.099 11.323 ( -3.686 -0.775 4.477) 5.851 11.515 ( 1.121 -4.594 3.464) 5.861 11.719 ( -3.516 -7.869 2.940) 9.107 11.767 ( -4.030 -8.898 3.740) 10.460 11.924 ( -2.285 -2.093 -0.981) 3.251 12.102 ( -7.181 -13.293 -1.992) 15.240 12.131 ( 2.770 -12.325 -1.832) 12.764 12.244 ( -0.582 -14.480 -4.461) 15.163 14.625 ( 3.300 -3.748 -1.716) 5.280 14.704 ( 1.706 -0.495 -4.842) 5.158 14.871 ( 3.583 -3.423 7.591) 9.065 15.127 ( -1.270 -3.224 -2.402) 4.216 15.447 ( -2.621 -14.369 1.547) 14.688 15.524 ( -1.850 -16.826 0.077) 16.927 15.670 ( 0.540 -18.378 0.609) 18.396 15.689 ( 0.548 -18.175 0.557) 18.192 ======================= Grid point 92 (36/72) ======================= q-point: ( 0.40 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 9.967 13.437 5.295) 17.548 1.685 ( 5.818 11.557 2.184) 13.122 1.836 ( -4.593 10.000 -0.558) 11.018 1.913 ( -13.613 9.611 1.681) 16.748 2.087 ( 3.152 6.969 -6.934) 10.324 2.168 ( -4.152 6.517 -7.203) 10.564 2.254 ( 8.813 7.744 -9.042) 14.812 2.451 ( -8.737 9.053 -9.092) 15.523 2.585 ( 9.516 3.462 6.923) 12.266 2.658 ( 4.402 8.482 4.605) 10.608 2.691 ( 7.078 6.111 5.169) 10.685 2.747 ( -6.000 9.999 6.200) 13.207 2.836 ( 1.929 11.062 1.271) 11.301 2.878 ( -3.751 16.195 2.782) 16.855 2.929 ( -1.560 8.101 -1.141) 8.328 2.965 ( -3.314 11.914 0.335) 12.371 3.087 ( 4.555 9.607 0.650) 10.652 3.222 ( 5.845 2.607 -6.897) 9.409 3.251 ( -7.373 6.310 -4.037) 10.511 3.424 ( -10.045 4.166 -6.365) 12.600 3.607 ( 4.941 18.801 6.742) 20.576 3.716 ( -6.377 16.510 8.184) 19.499 3.786 ( 7.393 18.173 2.630) 19.795 3.834 ( 4.444 23.867 5.806) 24.962 4.027 ( -2.460 22.259 -1.712) 22.460 4.112 ( -8.819 26.687 3.666) 28.345 4.199 ( 4.370 12.771 -5.608) 14.616 4.254 ( -1.603 8.205 -3.563) 9.088 4.339 ( 4.252 -0.155 2.090) 4.740 4.476 ( -7.675 3.277 -1.687) 8.514 4.513 ( -1.451 11.973 -3.327) 12.511 4.524 ( -2.097 12.051 -2.996) 12.593 4.774 ( 4.329 14.934 -0.225) 15.550 4.831 ( -1.723 15.558 -2.775) 15.897 5.251 ( 2.568 8.200 3.696) 9.354 5.289 ( -1.242 6.449 2.337) 6.971 5.384 ( 0.773 -4.585 2.647) 5.351 5.414 ( -1.902 -3.733 -0.260) 4.197 5.458 ( 7.922 -3.741 -2.338) 9.068 5.588 ( -5.037 -6.232 -3.996) 8.954 6.849 ( 2.164 -3.690 5.580) 7.031 6.880 ( -0.779 -3.277 4.847) 5.902 7.168 ( 6.165 -2.912 -2.386) 7.223 7.236 ( 5.788 -4.247 -5.730) 9.185 7.340 ( -3.146 0.222 1.694) 3.580 7.468 ( -9.309 1.113 -3.464) 9.995 7.559 ( 5.592 4.874 -1.209) 7.516 7.627 ( -1.355 6.390 -3.356) 7.343 8.340 ( 2.993 3.355 1.553) 4.756 8.359 ( 2.333 4.715 1.383) 5.440 8.467 ( 3.215 1.855 -0.871) 3.812 8.514 ( -0.760 1.808 -1.653) 2.565 8.699 ( 5.418 0.867 2.538) 6.045 8.831 ( -2.455 -10.863 3.384) 11.640 8.846 ( 13.299 4.940 1.912) 14.315 9.057 ( 0.418 -4.971 2.196) 5.450 9.110 ( 3.453 17.062 -1.348) 17.460 9.228 ( -7.024 14.970 -2.609) 16.740 9.382 ( -0.919 -9.060 2.247) 9.379 9.473 ( -9.408 -11.209 -0.642) 14.648 9.740 ( -3.159 -3.199 1.990) 4.916 9.811 ( -8.815 -1.051 -0.735) 8.908 10.375 ( 3.483 4.603 0.925) 5.846 10.405 ( 2.552 6.400 0.227) 6.894 10.727 ( 5.705 3.677 1.758) 7.012 10.898 ( -3.529 3.120 -6.054) 7.670 10.980 ( -0.254 2.902 -4.172) 5.088 11.049 ( -7.452 1.734 -7.649) 10.819 11.364 ( 5.726 0.850 10.416) 11.917 11.464 ( -4.583 -1.515 9.133) 10.330 11.727 ( 4.161 -12.573 0.468) 13.251 11.787 ( 3.761 -14.975 0.907) 15.467 11.856 ( -4.179 -3.546 -4.682) 7.208 11.936 ( -8.567 -7.259 -1.771) 11.368 12.178 ( 2.037 -15.563 -1.488) 15.766 12.216 ( -1.976 -15.378 -2.820) 15.758 14.694 ( 3.259 -3.024 -2.126) 4.928 14.727 ( 0.026 -1.778 -3.473) 3.902 14.963 ( 5.804 -3.278 5.928) 8.920 15.071 ( -4.818 -3.087 2.644) 6.304 15.422 ( 0.604 -15.767 -0.577) 15.789 15.466 ( -3.449 -16.602 -0.841) 16.978 15.685 ( 1.023 -16.850 -0.007) 16.881 15.698 ( -0.057 -16.849 -0.190) 16.850 ======================= Grid point 95 (37/72) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.000 12.387 1.225) 12.447 1.815 ( 0.000 11.353 -1.767) 11.489 2.075 ( 0.000 7.052 1.463) 7.203 2.176 ( 0.000 1.718 3.843) 4.209 2.182 ( 0.000 0.104 -3.996) 3.997 2.256 ( 0.000 9.780 -7.130) 12.103 2.314 ( 0.000 2.712 -5.817) 6.418 2.345 ( 0.000 1.282 -2.108) 2.467 2.635 ( 0.000 9.720 -3.650) 10.383 2.729 ( 0.000 6.515 3.561) 7.424 2.838 ( 0.000 4.804 5.474) 7.283 2.851 ( 0.000 7.578 1.743) 7.776 3.121 ( 0.000 11.382 -0.499) 11.393 3.166 ( 0.000 3.223 4.416) 5.467 3.252 ( 0.000 1.434 1.487) 2.066 3.288 ( 0.000 14.117 4.670) 14.869 3.320 ( 0.000 13.194 -0.710) 13.213 3.439 ( 0.000 9.428 1.633) 9.569 3.455 ( 0.000 7.759 6.775) 10.301 3.663 ( 0.000 0.299 -6.327) 6.334 3.691 ( 0.000 2.461 -3.617) 4.375 3.722 ( 0.000 7.226 -7.980) 10.765 4.005 ( 0.000 0.177 8.134) 8.136 4.164 ( 0.000 -0.639 4.596) 4.640 4.178 ( 0.000 1.596 8.202) 8.356 4.335 ( 0.000 25.718 2.931) 25.884 4.440 ( 0.000 -4.893 -2.706) 5.592 4.503 ( 0.000 11.120 -7.694) 13.522 4.713 ( 0.000 7.603 -1.058) 7.676 4.800 ( 0.000 17.528 -8.345) 19.413 4.831 ( 0.000 22.743 -4.207) 23.129 4.844 ( 0.000 20.768 -5.577) 21.504 4.870 ( 0.000 4.395 3.407) 5.561 5.108 ( 0.000 -3.820 1.803) 4.224 5.260 ( 0.000 22.542 -6.113) 23.357 5.388 ( 0.000 7.158 9.879) 12.200 5.407 ( 0.000 9.640 -4.342) 10.573 5.538 ( 0.000 6.392 2.542) 6.879 5.584 ( 0.000 9.307 3.565) 9.966 5.608 ( 0.000 12.676 -0.145) 12.677 6.738 ( 0.000 1.067 4.896) 5.011 6.834 ( 0.000 -0.341 3.973) 3.987 6.939 ( 0.000 -0.303 -4.451) 4.461 7.092 ( 0.000 -2.751 -3.152) 4.184 7.483 ( 0.000 -0.842 -1.556) 1.769 7.485 ( 0.000 2.357 -0.494) 2.408 7.609 ( 0.000 -1.613 1.772) 2.396 7.669 ( 0.000 0.349 -0.583) 0.680 8.103 ( 0.000 -4.469 2.431) 5.087 8.205 ( 0.000 -3.022 7.603) 8.182 8.274 ( 0.000 -0.062 -5.612) 5.612 8.516 ( 0.000 -3.403 0.377) 3.424 8.605 ( 0.000 -11.472 -3.564) 12.013 8.639 ( 0.000 -3.821 -8.868) 9.656 8.682 ( 0.000 1.296 2.467) 2.787 8.756 ( 0.000 3.298 -0.247) 3.307 9.414 ( 0.000 8.347 2.934) 8.848 9.515 ( 0.000 2.705 3.269) 4.243 9.631 ( 0.000 10.942 -4.227) 11.731 9.758 ( 0.000 -0.298 -5.726) 5.734 9.892 ( 0.000 -0.843 12.374) 12.402 10.054 ( 0.000 -3.983 1.998) 4.456 10.136 ( 0.000 -11.429 7.078) 13.443 10.540 ( 0.000 9.658 -2.735) 10.037 10.752 ( 0.000 -16.403 -6.230) 17.546 10.753 ( 0.000 -3.564 -4.336) 5.613 10.937 ( 0.000 6.263 -1.519) 6.445 10.966 ( 0.000 -1.868 -8.192) 8.402 11.358 ( 0.000 2.010 9.018) 9.239 11.370 ( 0.000 -7.060 8.808) 11.288 11.461 ( 0.000 -14.175 9.289) 16.947 11.763 ( 0.000 -15.612 -5.771) 16.644 11.835 ( 0.000 -8.785 -3.090) 9.312 11.849 ( 0.000 -1.804 -0.537) 1.882 12.046 ( 0.000 -7.597 -5.197) 9.205 12.080 ( 0.000 1.778 -3.274) 3.725 14.505 ( 0.000 -4.233 -0.925) 4.333 14.681 ( 0.000 -0.075 -8.258) 8.258 14.766 ( 0.000 -3.708 9.010) 9.743 15.058 ( 0.000 -5.426 -3.136) 6.267 15.231 ( 0.000 -12.976 1.184) 13.030 15.239 ( 0.000 -13.087 5.778) 14.306 15.287 ( 0.000 -15.887 -1.171) 15.930 15.386 ( 0.000 -10.444 -1.098) 10.501 ======================= Grid point 96 (38/72) ======================= q-point: ( 0.20 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 2.991 12.359 1.233) 12.775 1.831 ( 1.873 10.748 -1.697) 11.041 2.059 ( -1.500 7.063 -0.569) 7.243 2.156 ( -0.375 2.719 0.005) 2.744 2.188 ( -1.960 1.225 -0.205) 2.320 2.263 ( 1.289 5.932 -6.869) 9.167 2.319 ( 1.122 5.387 -2.707) 6.132 2.457 ( 8.408 -1.433 -2.581) 8.911 2.608 ( 0.071 9.839 2.444) 10.138 2.749 ( -0.006 6.170 2.254) 6.569 2.772 ( 1.389 7.361 -6.196) 9.721 2.897 ( -4.512 5.067 10.329) 12.358 3.077 ( -3.493 4.489 6.996) 9.017 3.134 ( -2.185 7.836 -1.909) 8.356 3.188 ( -1.603 7.362 1.537) 7.690 3.249 ( -0.190 9.060 -1.068) 9.125 3.305 ( -4.310 14.222 -0.723) 14.878 3.399 ( -1.715 15.522 0.763) 15.635 3.554 ( -7.786 5.957 -6.331) 11.670 3.615 ( -0.305 2.983 -2.803) 4.105 3.683 ( 9.253 0.100 1.868) 9.441 3.769 ( 2.038 6.026 2.105) 6.700 4.000 ( -2.576 2.902 8.360) 9.217 4.128 ( 0.024 -2.483 4.808) 5.411 4.218 ( 0.952 -4.301 3.328) 5.521 4.308 ( -3.428 9.541 0.759) 10.166 4.424 ( 0.133 16.932 0.697) 16.947 4.504 ( 0.094 10.591 -5.107) 11.758 4.699 ( -1.778 8.928 -2.012) 9.323 4.761 ( -3.486 21.270 -2.500) 21.699 4.793 ( 0.310 12.314 -9.544) 15.583 4.858 ( 0.626 20.315 -6.087) 21.216 4.978 ( 7.197 12.625 1.966) 14.665 5.164 ( 4.558 -4.117 2.450) 6.613 5.269 ( 0.966 21.990 -6.807) 23.040 5.364 ( -1.352 5.590 3.371) 6.666 5.414 ( 0.234 8.987 2.003) 9.210 5.517 ( -1.469 8.808 2.761) 9.347 5.573 ( -1.480 12.351 3.088) 12.817 5.601 ( -1.068 9.217 -0.038) 9.279 6.758 ( 1.779 -0.004 5.394) 5.679 6.832 ( -0.226 -1.595 4.182) 4.481 7.005 ( 6.217 -1.076 -4.385) 7.684 7.101 ( 1.030 -2.307 -3.478) 4.299 7.441 ( -4.562 0.726 1.494) 4.855 7.498 ( 4.336 1.645 0.549) 4.670 7.637 ( -2.416 1.187 -1.981) 3.342 7.689 ( 2.865 0.996 -3.481) 4.617 8.111 ( 3.998 -6.796 3.224) 8.518 8.290 ( 2.834 -1.086 -4.603) 5.513 8.336 ( 10.420 -4.812 7.424) 13.669 8.512 ( -0.372 -2.061 0.079) 2.096 8.610 ( -0.675 -5.333 -3.071) 6.191 8.658 ( 0.908 -6.724 -0.540) 6.807 8.777 ( 7.259 -1.264 -2.084) 7.657 8.812 ( 8.999 4.264 -1.630) 10.091 9.364 ( -5.515 1.457 2.220) 6.121 9.401 ( -10.520 -2.898 1.304) 10.989 9.568 ( -9.622 3.595 -0.760) 10.300 9.620 ( -5.574 10.015 -4.286) 12.237 9.832 ( -6.685 0.150 9.028) 11.235 9.985 ( -6.728 -0.531 1.598) 6.935 10.281 ( 10.096 -5.016 4.489) 12.134 10.542 ( -0.025 7.380 -3.041) 7.982 10.719 ( 0.192 -6.412 -0.563) 6.440 10.833 ( 5.656 -7.088 -3.719) 9.801 10.924 ( 0.807 -8.856 -6.178) 10.829 11.026 ( 3.379 5.954 -7.551) 10.193 11.362 ( 1.051 -2.031 9.915) 10.176 11.425 ( -2.280 -16.446 7.596) 18.259 11.430 ( 3.190 -0.340 8.739) 9.309 11.649 ( -9.494 -5.211 -2.531) 11.122 11.759 ( -5.504 -13.625 -1.899) 14.817 11.857 ( -2.062 -6.562 -2.358) 7.271 12.035 ( -0.854 -5.370 -5.294) 7.589 12.065 ( -1.403 -0.415 -4.225) 4.471 14.541 ( 3.431 -4.351 -1.670) 5.787 14.681 ( -0.049 -2.084 -6.727) 7.043 14.807 ( 3.916 -2.629 6.989) 8.432 15.038 ( -1.624 -6.725 -2.114) 7.235 15.199 ( -2.125 -14.837 2.531) 15.201 15.208 ( -3.474 -10.020 5.325) 11.867 15.336 ( 3.634 -14.712 -2.148) 15.306 15.396 ( 1.006 -10.427 -1.051) 10.528 ======================= Grid point 97 (39/72) ======================= q-point: ( 0.40 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 4.274 10.637 1.680) 11.586 1.882 ( 2.530 8.549 -0.594) 8.935 2.012 ( -2.297 7.734 -1.595) 8.224 2.066 ( -7.435 5.610 -1.175) 9.388 2.205 ( 3.835 4.384 -0.199) 5.828 2.283 ( -3.468 4.511 -0.959) 5.771 2.374 ( 8.886 5.129 -6.099) 11.936 2.538 ( -3.830 -0.072 -3.461) 5.163 2.698 ( 3.024 8.313 -0.627) 8.868 2.750 ( 4.985 3.403 1.092) 6.134 2.804 ( -3.297 2.094 4.999) 6.344 2.832 ( 4.982 7.539 4.217) 9.972 2.986 ( -3.674 5.436 1.433) 6.716 3.109 ( -8.094 5.748 3.360) 10.480 3.135 ( 0.239 6.546 -1.335) 6.685 3.199 ( -2.331 11.277 5.556) 12.786 3.322 ( 5.085 11.014 -8.543) 14.837 3.397 ( 2.478 13.367 0.340) 13.599 3.418 ( -5.820 11.025 -7.214) 14.404 3.509 ( -7.267 8.361 -5.077) 12.186 3.817 ( 3.532 5.705 7.391) 9.982 3.900 ( -0.949 3.575 8.133) 8.934 3.926 ( 7.372 -0.003 6.026) 9.521 4.107 ( -6.011 -3.191 5.042) 8.470 4.221 ( -0.582 -2.166 -1.128) 2.510 4.227 ( -1.398 -3.256 -0.206) 3.549 4.470 ( 3.085 21.680 2.140) 22.002 4.505 ( -0.342 11.764 -1.462) 11.859 4.663 ( -0.690 18.103 -2.334) 18.266 4.695 ( -3.251 19.966 -3.434) 20.518 4.826 ( 2.082 15.414 -9.954) 18.466 4.855 ( -0.908 18.159 -7.944) 19.841 5.107 ( 5.991 11.811 2.579) 13.493 5.192 ( -2.437 8.023 3.268) 8.999 5.318 ( 3.506 8.719 -6.221) 11.270 5.353 ( -0.371 4.197 -1.758) 4.565 5.427 ( 2.017 7.386 4.808) 9.041 5.485 ( -2.591 7.085 2.344) 7.899 5.545 ( -0.547 14.863 2.956) 15.164 5.565 ( -2.183 11.856 1.226) 12.117 6.793 ( 1.745 -1.817 5.752) 6.279 6.820 ( -1.089 -2.678 5.192) 5.942 7.118 ( 4.146 -2.345 -4.109) 6.290 7.143 ( 2.406 -4.363 -4.569) 6.760 7.384 ( 1.001 4.505 2.451) 5.226 7.503 ( -9.042 3.510 -0.605) 9.718 7.624 ( 6.912 1.808 -2.839) 7.688 7.712 ( -1.672 2.159 -4.546) 5.303 8.264 ( 9.486 -8.212 2.112) 12.723 8.353 ( 2.161 -4.652 -0.279) 5.137 8.471 ( 1.563 -3.036 0.211) 3.421 8.509 ( -0.389 -1.277 0.657) 1.488 8.620 ( 1.461 -7.626 1.388) 7.888 8.647 ( -1.527 -5.429 1.711) 5.893 8.942 ( 12.190 4.584 1.401) 13.098 9.029 ( 7.169 1.086 2.981) 7.840 9.208 ( -6.346 -8.858 0.540) 10.910 9.265 ( -3.759 -6.991 -3.210) 8.562 9.362 ( -8.133 1.658 -3.366) 8.957 9.480 ( -9.993 7.024 -5.783) 13.514 9.753 ( -0.096 7.851 7.353) 10.757 9.829 ( -7.688 5.521 3.963) 10.261 10.434 ( 5.899 0.697 0.567) 5.967 10.515 ( -2.932 2.903 -2.251) 4.700 10.787 ( 6.543 -1.900 1.538) 6.985 10.908 ( -4.080 -8.719 -4.468) 10.613 10.976 ( 8.020 -5.525 -2.904) 10.162 11.063 ( -0.264 1.478 -6.594) 6.763 11.341 ( -2.066 -11.472 5.816) 13.027 11.371 ( -4.479 -1.937 6.432) 8.074 11.475 ( 2.437 -8.382 4.644) 9.887 11.540 ( -2.369 -1.666 5.690) 6.385 11.681 ( 0.388 -11.838 -2.307) 12.067 11.771 ( -6.291 -7.708 -1.946) 10.138 12.027 ( 0.147 -3.266 -5.147) 6.098 12.039 ( -1.112 -3.132 -5.007) 6.010 14.615 ( 3.814 -4.570 -3.524) 6.917 14.668 ( -1.625 -3.935 -5.521) 6.972 14.901 ( 5.643 -3.044 5.353) 8.352 14.996 ( -3.592 -5.475 1.864) 6.809 15.144 ( -1.630 -11.022 3.454) 11.664 15.157 ( -2.174 -14.412 2.206) 14.741 15.393 ( 2.179 -12.083 -1.711) 12.396 15.412 ( 0.214 -11.173 -1.337) 11.255 ======================= Grid point 100 (40/72) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.000 9.151 -0.555) 9.168 1.983 ( 0.000 5.817 -1.126) 5.925 2.177 ( 0.000 4.146 1.265) 4.334 2.181 ( 0.000 -0.215 -2.665) 2.674 2.208 ( 0.000 1.721 -0.942) 1.962 2.304 ( 0.000 -0.607 -1.870) 1.966 2.381 ( 0.000 3.144 -0.739) 3.230 2.440 ( 0.000 3.517 -4.276) 5.536 2.812 ( 0.000 7.811 -2.779) 8.291 2.821 ( 0.000 5.226 11.618) 12.739 2.950 ( 0.000 6.566 6.737) 9.407 3.001 ( 0.000 5.455 -5.782) 7.949 3.189 ( 0.000 0.906 6.421) 6.484 3.275 ( 0.000 1.566 4.397) 4.668 3.294 ( 0.000 5.290 -5.198) 7.416 3.421 ( 0.000 -0.043 -3.786) 3.786 3.428 ( 0.000 1.106 4.630) 4.761 3.580 ( 0.000 5.766 3.921) 6.973 3.624 ( 0.000 -0.803 -5.885) 5.939 3.674 ( 0.000 4.981 -3.458) 6.063 3.804 ( 0.000 8.501 -4.415) 9.579 3.837 ( 0.000 5.064 -2.375) 5.594 3.969 ( 0.000 -0.910 7.245) 7.302 4.145 ( 0.000 1.375 4.675) 4.873 4.184 ( 0.000 3.174 2.850) 4.266 4.300 ( 0.000 -7.359 -1.807) 7.578 4.527 ( 0.000 -5.595 -5.555) 7.885 4.614 ( 0.000 -2.066 -3.379) 3.960 4.852 ( 0.000 0.213 0.681) 0.714 4.978 ( 0.000 -6.176 -1.346) 6.321 5.031 ( 0.000 20.437 3.330) 20.706 5.176 ( 0.000 18.145 -3.143) 18.416 5.235 ( 0.000 12.316 -3.210) 12.728 5.248 ( 0.000 14.360 -4.057) 14.922 5.461 ( 0.000 7.659 5.032) 9.164 5.506 ( 0.000 6.789 3.739) 7.751 5.738 ( 0.000 20.435 -0.122) 20.436 5.816 ( 0.000 16.750 -2.630) 16.955 5.876 ( 0.000 16.614 2.891) 16.864 5.923 ( 0.000 15.909 0.499) 15.917 6.816 ( 0.000 6.268 3.686) 7.272 6.827 ( 0.000 -0.014 2.770) 2.770 6.962 ( 0.000 2.674 -3.173) 4.149 7.039 ( 0.000 -2.455 -4.753) 5.350 7.451 ( 0.000 -2.266 1.413) 2.670 7.504 ( 0.000 -0.635 -0.204) 0.667 7.575 ( 0.000 -1.538 3.746) 4.050 7.651 ( 0.000 -1.753 -0.100) 1.755 8.086 ( 0.000 2.654 0.290) 2.670 8.205 ( 0.000 2.892 5.628) 6.328 8.254 ( 0.000 -3.833 -7.660) 8.566 8.406 ( 0.000 -5.883 0.689) 5.923 8.452 ( 0.000 -1.058 -0.575) 1.204 8.543 ( 0.000 -4.186 -7.193) 8.322 8.739 ( 0.000 5.086 3.789) 6.342 8.879 ( 0.000 7.622 -1.900) 7.855 9.371 ( 0.000 -12.865 3.807) 13.416 9.489 ( 0.000 -4.216 4.334) 6.047 9.684 ( 0.000 -4.315 -4.277) 6.075 9.819 ( 0.000 0.692 -12.570) 12.589 9.869 ( 0.000 -14.191 3.245) 14.557 9.909 ( 0.000 -6.834 1.154) 6.930 10.018 ( 0.000 9.185 13.357) 16.210 10.334 ( 0.000 -11.782 -5.467) 12.989 10.654 ( 0.000 -7.022 -0.927) 7.083 10.724 ( 0.000 1.559 -0.786) 1.746 10.828 ( 0.000 -17.908 12.890) 22.065 11.080 ( 0.000 3.205 -1.925) 3.739 11.168 ( 0.000 -10.755 1.380) 10.843 11.172 ( 0.000 0.522 -2.539) 2.592 11.445 ( 0.000 -10.345 1.890) 10.516 11.583 ( 0.000 9.128 2.340) 9.423 11.775 ( 0.000 -0.123 -2.167) 2.171 11.781 ( 0.000 -6.952 -7.932) 10.548 11.959 ( 0.000 -0.187 2.350) 2.357 12.103 ( 0.000 -0.266 -4.210) 4.218 14.437 ( 0.000 -2.444 -1.337) 2.786 14.672 ( 0.000 -1.332 -11.298) 11.376 14.708 ( 0.000 -1.649 8.974) 9.124 14.886 ( 0.000 -11.233 1.022) 11.279 14.987 ( 0.000 -9.027 -2.909) 9.484 14.993 ( 0.000 -10.298 -2.871) 10.691 15.149 ( 0.000 -1.542 7.583) 7.739 15.266 ( 0.000 -3.042 1.018) 3.208 ======================= Grid point 101 (41/72) ======================= q-point: ( 0.20 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 2.069 8.311 -1.114) 8.637 1.995 ( 1.391 6.205 -1.198) 6.471 2.162 ( -1.122 3.321 -2.467) 4.287 2.173 ( -1.262 0.428 -1.263) 1.836 2.218 ( 1.171 2.096 2.391) 3.388 2.340 ( 3.348 0.957 0.621) 3.537 2.415 ( -1.986 3.469 -5.029) 6.424 2.438 ( 4.595 -0.336 -2.209) 5.110 2.764 ( -1.690 5.099 8.777) 10.290 2.844 ( 2.261 7.153 -3.036) 8.093 2.937 ( -0.834 5.867 6.187) 8.567 3.010 ( -5.160 7.055 -2.685) 9.143 3.163 ( 2.627 5.295 3.135) 6.691 3.241 ( -3.903 2.919 -0.658) 4.918 3.259 ( -1.521 2.075 2.570) 3.637 3.391 ( 0.261 2.538 1.334) 2.878 3.446 ( -7.520 0.416 -2.033) 7.801 3.614 ( -1.443 6.003 0.650) 6.208 3.619 ( 6.805 -0.253 -5.524) 8.769 3.694 ( 4.037 5.574 1.695) 7.088 3.783 ( -2.563 9.178 -1.612) 9.664 3.865 ( 1.969 3.764 -2.456) 4.907 4.001 ( 3.436 -0.416 5.302) 6.331 4.096 ( -4.385 2.341 4.303) 6.575 4.181 ( -0.874 1.411 2.453) 2.962 4.242 ( -5.027 -5.994 -1.932) 8.058 4.538 ( 1.158 -4.995 -5.599) 7.592 4.637 ( 0.994 -3.246 -5.403) 6.381 4.861 ( 1.146 0.117 1.919) 2.238 4.962 ( -2.256 4.937 -0.037) 5.429 5.020 ( 1.221 6.124 1.632) 6.454 5.157 ( -3.068 14.752 -4.067) 15.607 5.259 ( 4.969 13.626 -1.304) 14.562 5.327 ( 4.036 17.435 -3.111) 18.164 5.451 ( -0.360 7.404 4.946) 8.911 5.507 ( -0.189 8.303 2.524) 8.680 5.749 ( 1.175 20.469 -0.015) 20.503 5.815 ( -0.113 17.688 -2.279) 17.835 5.878 ( 0.132 16.776 2.532) 16.966 5.911 ( -1.162 16.045 0.895) 16.112 6.800 ( -1.250 3.681 3.814) 5.446 6.809 ( -1.426 -0.153 3.024) 3.347 7.007 ( 3.832 1.250 -3.175) 5.130 7.055 ( 1.408 -2.378 -4.791) 5.531 7.475 ( 0.259 2.132 3.195) 3.850 7.515 ( 4.586 0.157 1.184) 4.739 7.649 ( 4.822 -0.353 -0.590) 4.871 7.680 ( 2.410 -0.784 -2.328) 3.441 8.036 ( -1.709 -0.097 2.910) 3.377 8.257 ( 2.212 -3.338 -3.086) 5.056 8.277 ( 2.887 -0.441 1.880) 3.473 8.423 ( 1.960 -5.377 0.943) 5.800 8.501 ( 2.885 -4.112 -1.493) 5.240 8.531 ( 0.587 -3.682 -3.064) 4.825 8.828 ( 8.307 4.978 1.155) 9.753 8.924 ( 5.132 6.336 -1.114) 8.230 9.213 ( -11.834 -12.770 1.142) 17.448 9.284 ( -15.967 -8.839 1.911) 18.351 9.597 ( -10.234 -1.017 -1.140) 10.347 9.753 ( -6.818 2.787 -7.487) 10.503 9.952 ( 2.671 4.233 3.825) 6.299 9.986 ( 5.557 -0.569 3.101) 6.389 10.130 ( 11.801 -7.207 4.818) 14.643 10.330 ( 0.231 -15.704 -4.865) 16.442 10.648 ( -5.538 -6.058 1.400) 8.327 10.661 ( 0.218 -8.984 -1.433) 9.100 10.787 ( -2.487 -11.973 9.475) 15.470 11.085 ( -5.361 -11.249 -4.364) 13.203 11.146 ( 4.078 2.221 2.586) 5.315 11.284 ( 7.748 -0.918 -0.463) 7.816 11.446 ( 0.548 -4.127 1.649) 4.478 11.573 ( -0.974 6.845 3.375) 7.694 11.702 ( -6.222 0.822 -2.127) 6.627 11.795 ( -1.455 -2.291 -4.608) 5.348 11.915 ( -2.174 -4.318 0.523) 4.863 12.071 ( -3.277 -0.895 -5.036) 6.075 14.466 ( 2.746 -3.035 -2.316) 4.703 14.624 ( -2.120 -3.237 -5.413) 6.654 14.779 ( 3.326 -0.811 1.240) 3.641 14.879 ( -2.253 -7.272 -1.063) 7.687 14.899 ( -0.623 -13.336 2.528) 13.587 15.088 ( 1.057 -7.122 -1.490) 7.353 15.144 ( 2.207 -2.483 5.629) 6.536 15.270 ( 0.143 -3.499 0.761) 3.584 ======================= Grid point 102 (42/72) ======================= q-point: ( 0.40 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 1.307 5.534 -1.606) 5.908 2.025 ( 0.971 6.686 -1.024) 6.833 2.140 ( -0.901 5.206 -2.159) 5.708 2.144 ( -1.366 2.651 -1.394) 3.292 2.260 ( 3.253 1.512 3.025) 4.692 2.331 ( -3.742 1.089 0.490) 3.928 2.451 ( 5.049 1.696 -3.099) 6.162 2.504 ( 0.928 -2.567 -2.543) 3.731 2.780 ( 0.356 1.431 5.240) 5.443 2.814 ( -5.111 4.281 1.505) 6.835 2.929 ( 6.955 9.050 0.960) 11.454 3.035 ( 5.990 10.152 -0.984) 11.829 3.113 ( -8.345 7.822 -2.574) 11.724 3.170 ( -7.941 4.015 1.705) 9.060 3.233 ( 2.287 2.512 2.216) 4.056 3.304 ( -4.066 0.416 5.885) 7.165 3.466 ( 5.017 2.546 -3.503) 6.627 3.551 ( -3.698 5.319 -1.373) 6.622 3.678 ( 1.350 10.476 -5.323) 11.828 3.722 ( -3.354 9.186 -1.655) 9.918 3.862 ( 9.547 -0.614 3.892) 10.328 3.916 ( 4.564 3.544 2.360) 6.242 3.995 ( -5.434 3.824 2.965) 7.276 4.040 ( -3.485 0.658 6.341) 7.265 4.142 ( -0.931 -4.778 -1.457) 5.081 4.168 ( -2.035 -1.871 -1.276) 3.044 4.574 ( 2.617 -3.635 -6.549) 7.934 4.624 ( -2.164 -3.153 -7.258) 8.203 4.893 ( 1.829 0.268 2.749) 3.313 4.924 ( -1.636 4.368 2.215) 5.164 5.060 ( 2.400 4.173 -0.760) 4.874 5.105 ( -2.422 9.350 -2.438) 9.961 5.339 ( 3.000 15.025 -0.437) 15.328 5.367 ( 0.061 17.067 -0.732) 17.083 5.466 ( 1.699 9.056 2.120) 9.455 5.495 ( -1.132 10.363 1.282) 10.503 5.778 ( 1.760 20.393 -0.101) 20.469 5.807 ( -0.986 19.579 -1.218) 19.642 5.879 ( 0.073 16.905 1.884) 17.010 5.888 ( -0.954 16.291 1.508) 16.389 6.783 ( -0.404 0.754 4.036) 4.125 6.787 ( -0.775 -0.243 3.814) 3.900 7.070 ( 2.133 -2.312 -3.792) 4.927 7.080 ( 0.841 -2.672 -4.287) 5.121 7.510 ( 4.168 7.662 2.122) 8.976 7.611 ( -3.897 6.243 1.050) 7.434 7.642 ( 5.123 1.382 -2.674) 5.942 7.728 ( -1.168 0.540 -3.062) 3.321 8.110 ( 8.452 -6.002 3.294) 10.877 8.242 ( -3.189 -4.797 -1.184) 5.881 8.359 ( 4.866 -7.364 3.633) 9.545 8.455 ( -1.433 -5.219 2.605) 6.006 8.529 ( 1.771 -3.435 -2.608) 4.662 8.550 ( -0.049 -2.844 -0.365) 2.868 8.927 ( -2.535 -8.222 2.017) 8.837 8.995 ( -8.651 -8.515 1.462) 12.226 9.058 ( 9.280 0.380 0.748) 9.318 9.203 ( 11.613 -4.915 -6.736) 14.296 9.347 ( -12.634 5.854 0.881) 13.952 9.539 ( -15.636 2.265 -7.757) 17.601 9.986 ( 2.009 12.573 5.790) 13.987 10.024 ( -1.321 11.429 4.745) 12.445 10.344 ( 8.183 -11.228 -1.809) 14.011 10.386 ( 4.227 -19.592 -4.339) 20.507 10.571 ( -1.244 -14.496 3.074) 14.870 10.630 ( -4.239 -15.515 1.618) 16.165 10.795 ( 4.137 -9.625 3.556) 11.063 10.930 ( -9.168 -14.353 -1.093) 17.066 11.257 ( 7.100 4.204 2.542) 8.634 11.383 ( -2.498 4.779 -2.276) 5.853 11.462 ( 3.723 3.628 3.357) 6.189 11.560 ( -3.719 0.752 -0.253) 3.803 11.596 ( 1.468 2.534 3.560) 4.610 11.704 ( -6.771 -0.611 -0.209) 6.802 11.931 ( 2.800 -5.795 -4.560) 7.888 11.997 ( -3.998 -2.949 -5.675) 7.542 14.529 ( 3.554 -3.811 -4.371) 6.802 14.587 ( -2.364 -3.799 -5.994) 7.480 14.805 ( 0.575 -8.316 -0.306) 8.341 14.828 ( -1.958 -10.085 -1.165) 10.340 14.957 ( 4.433 -3.237 6.126) 8.226 15.039 ( -3.970 -1.154 5.734) 7.069 15.220 ( 3.536 -5.958 -0.519) 6.947 15.263 ( -1.114 -4.796 -0.083) 4.924 ======================= Grid point 105 (43/72) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.064 ( 0.000 3.012 0.647) 3.081 2.105 ( 0.000 4.102 -2.314) 4.710 2.182 ( 0.000 1.052 -1.300) 1.672 2.209 ( 0.000 0.433 -3.924) 3.948 2.287 ( 0.000 4.613 1.206) 4.768 2.297 ( 0.000 0.415 -0.586) 0.718 2.408 ( 0.000 -0.533 -0.103) 0.542 2.447 ( 0.000 -1.844 -0.991) 2.093 2.935 ( 0.000 5.456 7.775) 9.498 2.945 ( 0.000 5.548 0.372) 5.561 3.038 ( 0.000 1.678 4.635) 4.929 3.052 ( 0.000 0.446 0.201) 0.489 3.249 ( 0.000 4.597 3.932) 6.049 3.294 ( 0.000 0.497 0.182) 0.529 3.335 ( 0.000 -0.513 -5.130) 5.155 3.382 ( 0.000 -3.166 -4.341) 5.373 3.454 ( 0.000 2.573 0.131) 2.576 3.517 ( 0.000 -5.252 -2.167) 5.682 3.655 ( 0.000 1.294 4.978) 5.143 3.716 ( 0.000 -1.467 0.330) 1.503 3.952 ( 0.000 4.919 -1.121) 5.045 3.979 ( 0.000 8.589 -4.980) 9.928 4.004 ( 0.000 5.526 2.284) 5.980 4.178 ( 0.000 -3.317 -2.645) 4.242 4.209 ( 0.000 2.271 -1.656) 2.810 4.241 ( 0.000 -2.436 -2.472) 3.470 4.410 ( 0.000 -2.268 3.821) 4.443 4.512 ( 0.000 -5.484 0.112) 5.485 4.846 ( 0.000 -0.593 -0.819) 1.011 4.873 ( 0.000 -4.007 -0.974) 4.124 5.219 ( 0.000 -0.011 2.125) 2.125 5.248 ( 0.000 -2.224 0.879) 2.391 5.496 ( 0.000 12.368 -0.190) 12.369 5.531 ( 0.000 12.209 -2.781) 12.521 5.672 ( 0.000 9.850 2.452) 10.150 5.708 ( 0.000 9.312 0.035) 9.312 6.053 ( 0.000 11.234 -0.235) 11.237 6.085 ( 0.000 9.544 -1.404) 9.647 6.148 ( 0.000 10.069 0.133) 10.070 6.173 ( 0.000 8.841 -0.772) 8.874 6.852 ( 0.000 2.606 1.999) 3.284 6.951 ( 0.000 6.577 2.510) 7.040 6.974 ( 0.000 -2.371 -3.490) 4.219 7.046 ( 0.000 2.880 -1.270) 3.147 7.399 ( 0.000 -2.429 0.132) 2.433 7.456 ( 0.000 -3.734 -2.650) 4.578 7.552 ( 0.000 -0.591 4.786) 4.822 7.609 ( 0.000 -2.469 2.272) 3.356 8.168 ( 0.000 3.894 -2.782) 4.786 8.182 ( 0.000 -1.653 -4.544) 4.836 8.267 ( 0.000 1.869 2.132) 2.835 8.399 ( 0.000 7.893 4.774) 9.224 8.448 ( 0.000 -3.339 -4.032) 5.235 8.567 ( 0.000 8.110 -2.789) 8.576 8.889 ( 0.000 9.898 3.995) 10.673 9.026 ( 0.000 -4.763 3.590) 5.965 9.080 ( 0.000 -1.248 1.249) 1.765 9.355 ( 0.000 -9.103 4.756) 10.270 9.388 ( 0.000 -24.819 -2.764) 24.972 9.559 ( 0.000 -9.794 -4.528) 10.790 9.798 ( 0.000 -3.321 -1.166) 3.520 9.838 ( 0.000 -2.417 -8.392) 8.734 10.219 ( 0.000 -4.979 1.997) 5.365 10.244 ( 0.000 11.107 11.114) 15.713 10.448 ( 0.000 -12.955 -5.622) 14.122 10.506 ( 0.000 -6.173 11.831) 13.344 10.724 ( 0.000 -3.404 -1.642) 3.779 10.836 ( 0.000 -11.945 0.002) 11.945 11.234 ( 0.000 3.156 -1.449) 3.472 11.250 ( 0.000 4.611 -1.662) 4.902 11.364 ( 0.000 1.238 4.281) 4.457 11.615 ( 0.000 -8.122 -5.655) 9.897 11.730 ( 0.000 5.033 0.944) 5.121 11.791 ( 0.000 1.046 -1.104) 1.520 11.986 ( 0.000 1.767 0.955) 2.008 12.072 ( 0.000 -2.530 -2.700) 3.700 14.417 ( 0.000 0.581 -2.709) 2.771 14.590 ( 0.000 -7.050 -6.764) 9.770 14.706 ( 0.000 1.140 7.078) 7.169 14.738 ( 0.000 -2.655 -4.269) 5.027 14.841 ( 0.000 -5.050 -5.441) 7.423 14.865 ( 0.000 -4.343 -0.363) 4.358 15.156 ( 0.000 1.551 7.457) 7.616 15.227 ( 0.000 -1.576 3.191) 3.559 ======================= Grid point 106 (44/72) ======================= q-point: ( 0.20 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( 1.333 3.046 0.392) 3.348 2.126 ( 1.805 4.297 -2.225) 5.165 2.164 ( -1.448 0.339 -1.425) 2.060 2.211 ( 0.214 0.984 -3.679) 3.815 2.281 ( -0.366 3.853 1.287) 4.079 2.338 ( 3.446 -0.089 0.509) 3.485 2.418 ( 0.151 -1.383 -1.061) 1.750 2.437 ( -0.327 -1.512 -2.269) 2.747 2.868 ( -2.720 6.084 7.246) 9.845 2.975 ( -0.663 4.623 0.612) 4.711 3.014 ( -0.279 3.158 5.125) 6.027 3.115 ( 2.576 1.053 0.225) 2.792 3.217 ( -5.286 -0.843 -0.086) 5.354 3.251 ( 2.453 0.037 3.396) 4.190 3.351 ( 2.170 2.406 -2.608) 4.159 3.366 ( -1.975 2.506 1.731) 3.630 3.466 ( -4.734 1.438 -2.434) 5.514 3.565 ( 7.493 -2.323 -4.884) 9.241 3.650 ( 0.314 -2.117 3.098) 3.765 3.774 ( 5.385 0.606 -0.128) 5.420 3.933 ( -2.769 5.674 -2.511) 6.795 3.966 ( -1.340 6.832 -4.109) 8.084 4.035 ( 3.814 3.622 2.678) 5.902 4.139 ( -4.070 -1.574 -1.461) 4.602 4.171 ( -3.417 1.919 -1.566) 4.220 4.246 ( -0.145 0.829 -1.769) 1.959 4.408 ( 0.061 -4.920 2.755) 5.639 4.510 ( -0.578 -6.954 -0.602) 7.004 4.864 ( 1.813 0.213 -0.223) 1.839 4.898 ( 2.642 -2.836 -1.425) 4.130 5.153 ( -4.697 1.564 2.545) 5.567 5.213 ( -3.671 -2.627 0.521) 4.544 5.549 ( 4.346 12.284 -0.263) 13.032 5.593 ( 5.027 10.060 -1.775) 11.386 5.668 ( -0.290 10.518 2.211) 10.751 5.717 ( 0.613 9.057 -0.480) 9.090 6.065 ( 1.195 11.251 -0.027) 11.315 6.097 ( 1.129 9.832 -1.240) 9.974 6.152 ( 0.147 10.027 0.063) 10.028 6.166 ( -0.743 9.206 -0.402) 9.244 6.834 ( -1.448 2.944 1.889) 3.785 6.887 ( -4.061 4.480 1.340) 6.193 6.998 ( 1.072 -3.059 -2.032) 3.826 7.033 ( -1.066 -0.116 -1.527) 1.866 7.503 ( 8.770 1.095 1.259) 8.927 7.516 ( 5.958 0.576 0.107) 5.987 7.631 ( 7.810 -1.328 1.607) 8.083 7.672 ( 6.155 -0.982 0.383) 6.244 8.083 ( -4.792 3.520 -0.460) 5.964 8.193 ( -2.099 -1.047 -4.938) 5.467 8.290 ( 0.618 0.351 1.165) 1.365 8.391 ( -0.125 3.043 2.277) 3.803 8.445 ( -0.955 -2.891 -0.660) 3.116 8.521 ( -2.332 3.846 -0.330) 4.510 8.880 ( -9.051 -10.690 4.708) 14.777 9.006 ( 5.472 6.961 2.308) 9.150 9.041 ( -14.469 -11.767 1.566) 18.715 9.114 ( 1.368 7.648 -2.975) 8.320 9.585 ( 0.155 -2.859 -2.276) 3.658 9.665 ( 13.014 -20.097 -1.845) 24.013 9.748 ( -2.338 -3.456 -4.455) 6.104 9.870 ( 2.618 -5.612 -5.810) 8.492 10.196 ( -2.322 -6.846 4.191) 8.356 10.260 ( 1.376 9.436 8.472) 12.756 10.413 ( -5.670 -9.543 2.505) 11.380 10.443 ( -4.148 -6.024 1.432) 7.453 10.666 ( -2.617 -5.268 3.207) 6.699 10.799 ( -5.029 -12.079 0.311) 13.088 11.255 ( 4.407 5.712 0.749) 7.253 11.355 ( 7.479 3.321 -3.196) 8.785 11.419 ( 5.246 1.309 3.031) 6.198 11.640 ( 0.875 -4.552 -5.694) 7.342 11.706 ( -1.511 2.737 1.277) 3.377 11.762 ( -2.680 0.519 -0.371) 2.754 11.902 ( -7.641 1.684 1.514) 7.969 12.027 ( -4.555 -3.268 -3.721) 6.729 14.433 ( 1.683 -0.085 -3.365) 3.763 14.556 ( -1.677 -4.234 -5.725) 7.315 14.695 ( -3.058 -5.347 -0.773) 6.207 14.724 ( -3.420 -4.834 -1.607) 6.136 14.839 ( 6.092 1.912 1.637) 6.591 14.972 ( 6.262 -4.528 -2.288) 8.059 15.145 ( -1.087 1.449 7.231) 7.455 15.222 ( -0.715 -1.925 2.863) 3.523 ======================= Grid point 107 (45/72) ======================= q-point: ( 0.40 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.105 ( 1.352 3.321 -1.051) 3.737 2.126 ( -1.148 3.750 -1.856) 4.339 2.175 ( 1.981 0.541 -0.995) 2.282 2.206 ( -1.025 0.910 -2.101) 2.509 2.292 ( 2.047 2.859 0.820) 3.610 2.349 ( -2.990 1.121 0.474) 3.228 2.431 ( 2.327 -2.763 -2.448) 4.364 2.451 ( 0.418 -3.090 -2.408) 3.940 2.850 ( 0.837 5.519 6.447) 8.528 2.902 ( -4.494 4.879 3.962) 7.726 3.077 ( 5.262 3.725 2.239) 6.825 3.133 ( -0.967 -3.375 4.043) 5.355 3.159 ( 0.046 -0.058 3.785) 3.786 3.236 ( -4.390 4.164 -0.382) 6.062 3.357 ( -1.482 4.840 -3.394) 6.095 3.366 ( -0.730 6.782 -3.838) 7.827 3.457 ( 6.515 2.282 3.553) 7.764 3.567 ( -4.068 -1.494 2.107) 4.819 3.769 ( 7.940 -3.038 -5.405) 10.074 3.871 ( -3.330 3.285 -5.968) 7.583 3.879 ( 4.575 1.520 -1.278) 4.987 3.931 ( -2.055 2.071 -1.298) 3.193 4.049 ( -2.543 0.673 -2.652) 3.736 4.084 ( -4.822 2.360 -0.855) 5.437 4.134 ( 4.513 5.093 3.525) 7.664 4.214 ( -3.338 4.954 2.110) 6.336 4.430 ( 2.395 -9.080 -0.433) 9.401 4.481 ( -2.455 -8.909 -1.426) 9.351 4.912 ( 3.017 2.263 -0.272) 3.781 4.945 ( 0.857 1.303 -2.240) 2.730 5.090 ( -0.721 -1.353 3.578) 3.892 5.135 ( -4.091 -2.930 1.314) 5.201 5.622 ( 2.918 11.675 0.736) 12.057 5.658 ( -1.021 11.300 1.621) 11.461 5.679 ( 3.482 9.149 -1.784) 9.950 5.718 ( -0.759 8.952 -1.432) 9.097 6.094 ( 1.752 11.264 0.273) 11.403 6.117 ( 0.220 10.988 -0.658) 11.009 6.144 ( -0.419 9.290 0.221) 9.302 6.153 ( -0.620 9.736 -0.183) 9.757 6.814 ( -0.293 3.292 1.893) 3.809 6.829 ( -1.921 3.648 1.850) 4.519 7.011 ( 0.389 -4.545 -2.000) 4.980 7.018 ( -0.477 -3.666 -1.707) 4.071 7.652 ( 7.335 6.548 0.698) 9.858 7.663 ( 6.986 3.337 0.591) 7.765 7.766 ( 1.006 6.297 -1.289) 6.506 7.778 ( 2.986 3.450 -1.191) 4.716 8.051 ( 4.096 0.258 2.248) 4.679 8.152 ( -0.860 -5.415 -2.833) 6.172 8.252 ( -2.624 -1.853 4.559) 5.577 8.351 ( -7.172 -4.387 5.059) 9.812 8.437 ( 2.687 -4.648 -2.143) 5.780 8.498 ( -1.844 -2.730 -0.935) 3.425 8.717 ( -4.375 -12.529 1.156) 13.322 8.765 ( -10.252 -12.954 0.312) 16.523 9.147 ( 6.659 8.953 -0.621) 11.176 9.191 ( 2.969 7.047 -3.159) 8.274 9.539 ( -0.582 10.568 -1.780) 10.732 9.637 ( -8.611 6.303 -7.271) 12.913 9.890 ( 9.641 -21.416 0.098) 23.487 9.972 ( 3.930 -19.630 -1.911) 20.111 10.153 ( 0.506 -9.361 2.608) 9.731 10.272 ( -7.606 -2.972 1.225) 8.258 10.296 ( 1.810 2.546 6.682) 7.376 10.359 ( -4.586 -3.443 0.645) 5.771 10.652 ( 0.968 -6.764 4.591) 8.233 10.700 ( -4.173 -8.945 2.954) 10.303 11.373 ( 7.727 6.017 1.889) 9.973 11.485 ( 2.598 3.959 -2.779) 5.490 11.534 ( 5.888 2.131 0.598) 6.290 11.572 ( -3.172 2.010 0.951) 3.874 11.670 ( -3.890 2.470 1.335) 4.797 11.709 ( -6.502 1.879 -0.170) 6.771 11.812 ( 3.394 -5.683 -2.536) 7.088 11.919 ( -6.319 -4.842 -4.796) 9.293 14.481 ( 3.257 -0.772 -4.397) 5.526 14.534 ( -1.562 -1.509 -5.662) 6.065 14.637 ( -1.605 -7.257 -2.011) 7.700 14.657 ( -2.956 -6.531 -2.433) 7.570 14.971 ( 6.491 2.715 4.485) 8.344 15.050 ( -0.319 1.330 2.736) 3.059 15.135 ( 1.779 -2.856 3.115) 4.586 15.191 ( -2.637 -3.018 1.824) 4.403 ======================= Grid point 110 (46/72) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 0.000 -1.748 -0.051) 1.748 2.111 ( 0.000 1.748 -0.051) 1.748 2.211 ( 0.000 -0.512 -3.701) 3.736 2.211 ( 0.000 0.512 -3.701) 3.736 2.332 ( 0.000 -1.755 0.256) 1.773 2.332 ( 0.000 1.755 0.256) 1.773 2.399 ( 0.000 -1.967 0.257) 1.984 2.399 ( 0.000 1.967 0.257) 1.984 3.004 ( 0.000 -0.507 3.968) 4.000 3.004 ( 0.000 0.507 3.968) 4.000 3.047 ( 0.000 -0.247 3.390) 3.399 3.047 ( 0.000 0.247 3.390) 3.399 3.296 ( 0.000 -0.385 -0.982) 1.054 3.296 ( 0.000 0.385 -0.982) 1.054 3.331 ( 0.000 -1.177 -5.328) 5.456 3.331 ( 0.000 1.177 -5.328) 5.456 3.489 ( 0.000 -0.278 1.800) 1.821 3.489 ( 0.000 0.278 1.800) 1.821 3.663 ( 0.000 -1.751 2.864) 3.356 3.663 ( 0.000 1.751 2.864) 3.356 4.082 ( 0.000 -0.940 -1.247) 1.562 4.082 ( 0.000 0.940 -1.247) 1.562 4.093 ( 0.000 -8.669 -2.242) 8.954 4.093 ( 0.000 8.669 -2.242) 8.954 4.178 ( 0.000 -3.838 -5.623) 6.808 4.178 ( 0.000 3.838 -5.623) 6.808 4.442 ( 0.000 -2.470 4.409) 5.054 4.442 ( 0.000 2.470 4.409) 5.054 4.834 ( 0.000 -0.015 -0.055) 0.057 4.834 ( 0.000 0.015 -0.055) 0.057 5.211 ( 0.000 -0.724 0.830) 1.101 5.211 ( 0.000 0.724 0.830) 1.101 5.638 ( 0.000 -1.305 -0.390) 1.362 5.638 ( 0.000 1.305 -0.390) 1.362 5.790 ( 0.000 -1.340 0.045) 1.341 5.790 ( 0.000 1.340 0.045) 1.341 6.172 ( 0.000 -0.827 -0.672) 1.065 6.172 ( 0.000 0.827 -0.672) 1.066 6.255 ( 0.000 -0.657 -1.152) 1.326 6.255 ( 0.000 0.657 -1.152) 1.326 6.917 ( 0.000 -3.430 0.263) 3.440 6.917 ( 0.000 3.430 0.263) 3.440 7.050 ( 0.000 -2.914 0.446) 2.948 7.050 ( 0.000 2.914 0.446) 2.948 7.392 ( 0.000 -1.952 -2.502) 3.174 7.392 ( 0.000 1.952 -2.502) 3.174 7.562 ( 0.000 -1.761 4.014) 4.384 7.562 ( 0.000 1.762 4.014) 4.384 8.184 ( 0.000 -0.898 -2.295) 2.465 8.184 ( 0.000 0.898 -2.295) 2.465 8.355 ( 0.000 -5.782 -3.199) 6.608 8.355 ( 0.000 5.782 -3.199) 6.608 8.614 ( 0.000 -10.034 3.092) 10.500 8.614 ( 0.000 10.034 3.092) 10.500 8.959 ( 0.000 -13.642 3.498) 14.083 8.959 ( 0.000 13.642 3.498) 14.083 9.113 ( 0.000 -9.847 3.133) 10.334 9.113 ( 0.000 9.848 3.133) 10.334 9.329 ( 0.000 -12.025 -2.137) 12.214 9.329 ( 0.000 12.025 -2.137) 12.214 9.783 ( 0.000 -1.726 -2.549) 3.079 9.783 ( 0.000 1.726 -2.549) 3.079 10.206 ( 0.000 -6.223 -3.188) 6.992 10.206 ( 0.000 6.223 -3.188) 6.992 10.451 ( 0.000 -5.633 7.325) 9.240 10.451 ( 0.000 5.633 7.325) 9.240 10.686 ( 0.000 -2.760 0.695) 2.846 10.686 ( 0.000 2.760 0.695) 2.846 11.273 ( 0.000 -0.791 -0.254) 0.831 11.273 ( 0.000 0.792 -0.254) 0.831 11.465 ( 0.000 -7.019 -1.513) 7.180 11.465 ( 0.000 7.019 -1.513) 7.180 11.793 ( 0.000 -1.317 -0.158) 1.327 11.793 ( 0.000 1.317 -0.158) 1.327 12.022 ( 0.000 -2.182 -0.710) 2.295 12.022 ( 0.000 2.182 -0.710) 2.295 14.467 ( 0.000 -4.573 -3.941) 6.036 14.467 ( 0.000 4.573 -3.941) 6.037 14.723 ( 0.000 -0.053 -2.364) 2.364 14.723 ( 0.000 0.053 -2.363) 2.364 14.804 ( 0.000 -1.415 -0.500) 1.500 14.804 ( 0.000 1.415 -0.500) 1.500 15.193 ( 0.000 -1.924 5.382) 5.716 15.193 ( 0.000 1.924 5.382) 5.716 ======================= Grid point 112 (47/72) ======================= q-point: ( 0.20 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( 1.233 -1.825 0.129) 2.206 2.124 ( 1.233 1.825 0.129) 2.206 2.208 ( -0.395 -1.504 -3.267) 3.618 2.208 ( -0.395 1.504 -3.267) 3.618 2.343 ( 1.014 -1.220 -0.749) 1.754 2.343 ( 1.014 1.220 -0.749) 1.754 2.396 ( -0.315 -0.820 -0.127) 0.888 2.396 ( -0.315 0.820 -0.127) 0.888 2.984 ( -1.638 -4.357 5.013) 6.841 2.984 ( -1.638 4.357 5.013) 6.841 3.069 ( 1.176 -2.261 3.804) 4.579 3.069 ( 1.176 2.261 3.804) 4.579 3.221 ( -2.730 -1.062 0.595) 2.989 3.221 ( -2.730 1.062 0.595) 2.989 3.391 ( 1.483 -4.180 -4.291) 6.171 3.391 ( 1.483 4.180 -4.291) 6.171 3.519 ( 3.931 -5.728 0.013) 6.947 3.519 ( 3.931 5.728 0.013) 6.947 3.685 ( 1.690 -7.131 0.103) 7.329 3.685 ( 1.690 7.131 0.103) 7.329 4.042 ( -2.930 -2.951 -1.312) 4.360 4.042 ( -2.930 2.951 -1.312) 4.360 4.121 ( 0.283 -4.983 -3.273) 5.969 4.121 ( 0.283 4.983 -3.273) 5.969 4.168 ( 0.643 -3.922 -3.191) 5.097 4.168 ( 0.643 3.922 -3.191) 5.097 4.416 ( -2.751 -2.916 4.275) 5.861 4.416 ( -2.751 2.916 4.275) 5.861 4.869 ( 3.603 -0.642 0.201) 3.666 4.869 ( 3.603 0.642 0.201) 3.666 5.167 ( -4.111 -1.247 0.534) 4.329 5.167 ( -4.111 1.247 0.534) 4.329 5.684 ( 3.997 -1.214 -0.204) 4.182 5.684 ( 3.997 1.214 -0.204) 4.182 5.794 ( 0.281 -1.553 -0.072) 1.580 5.794 ( 0.281 1.553 -0.072) 1.580 6.185 ( 1.286 -0.888 -0.568) 1.663 6.185 ( 1.286 0.888 -0.568) 1.663 6.255 ( -0.143 -0.373 -0.941) 1.022 6.255 ( -0.143 0.373 -0.941) 1.022 6.909 ( -0.562 -3.908 0.132) 3.950 6.909 ( -0.562 3.908 0.132) 3.950 6.988 ( -4.402 -3.661 0.375) 5.738 6.988 ( -4.402 3.661 0.375) 5.738 7.529 ( 12.122 -0.842 -1.101) 12.201 7.529 ( 12.122 0.842 -1.101) 12.201 7.626 ( 6.378 -2.268 2.439) 7.195 7.626 ( 6.378 2.268 2.439) 7.195 8.160 ( -2.826 -4.034 -3.288) 5.922 8.160 ( -2.826 4.034 -3.288) 5.922 8.337 ( -1.794 -5.422 -1.195) 5.835 8.337 ( -1.794 5.422 -1.195) 5.835 8.557 ( -4.950 -8.657 3.246) 10.488 8.557 ( -4.950 8.657 3.246) 10.488 8.768 ( -13.941 -9.878 4.323) 17.624 8.768 ( -13.941 9.878 4.323) 17.624 9.264 ( 10.229 -14.002 -0.665) 17.354 9.264 ( 10.229 14.002 -0.665) 17.354 9.384 ( 4.566 -12.514 -2.124) 13.489 9.384 ( 4.566 12.514 -2.124) 13.489 9.788 ( 0.712 -5.808 -1.931) 6.162 9.788 ( 0.712 5.808 -1.931) 6.162 10.151 ( -5.927 -7.709 -2.354) 10.005 10.151 ( -5.927 7.709 -2.354) 10.005 10.459 ( 0.815 -5.499 6.599) 8.628 10.459 ( 0.815 5.499 6.599) 8.628 10.616 ( -5.541 -5.414 2.416) 8.115 10.616 ( -5.541 5.414 2.416) 8.115 11.342 ( 5.977 -3.056 -0.181) 6.716 11.342 ( 5.977 3.056 -0.181) 6.716 11.515 ( 5.035 -6.503 -2.424) 8.575 11.515 ( 5.035 6.504 -2.424) 8.575 11.758 ( -3.660 -1.493 0.891) 4.052 11.758 ( -3.660 1.493 0.891) 4.052 11.956 ( -6.337 -3.579 -1.320) 7.397 11.956 ( -6.337 3.579 -1.320) 7.397 14.468 ( 0.548 -3.623 -4.419) 5.740 14.468 ( 0.548 3.623 -4.419) 5.740 14.663 ( -4.454 -1.255 -2.277) 5.157 14.663 ( -4.454 1.255 -2.277) 5.157 14.895 ( 7.109 -3.461 0.134) 7.908 14.895 ( 7.109 3.461 0.134) 7.908 15.183 ( -1.255 -2.080 5.073) 5.624 15.183 ( -1.255 2.080 5.073) 5.624 ======================= Grid point 114 (48/72) ======================= q-point: ( 0.40 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 1.915 -1.492 -0.486) 2.476 2.154 ( 1.915 1.492 -0.486) 2.476 2.190 ( -1.568 -1.774 -1.889) 3.029 2.190 ( -1.568 1.774 -1.889) 3.029 2.366 ( 1.292 -3.726 -1.783) 4.328 2.366 ( 1.292 3.726 -1.783) 4.328 2.386 ( -0.744 -2.640 -0.971) 2.909 2.386 ( -0.744 2.640 -0.971) 2.909 2.973 ( 1.097 -4.578 6.073) 7.684 2.973 ( 1.097 4.578 6.073) 7.684 3.028 ( -4.091 -3.387 5.205) 7.436 3.028 ( -4.091 3.387 5.205) 7.436 3.265 ( 5.681 -6.770 1.068) 8.902 3.265 ( 5.681 6.770 1.068) 8.902 3.364 ( -3.833 -5.871 -1.005) 7.083 3.364 ( -3.833 5.871 -1.005) 7.083 3.621 ( 5.520 -9.702 -3.084) 11.581 3.621 ( 5.520 9.702 -3.084) 11.581 3.694 ( -1.591 -11.357 -2.975) 11.847 3.694 ( -1.591 11.357 -2.975) 11.847 4.008 ( 0.536 -3.429 -2.778) 4.446 4.008 ( 0.536 3.429 -2.778) 4.446 4.065 ( -4.328 -4.130 -5.094) 7.857 4.065 ( -4.328 4.130 -5.094) 7.857 4.241 ( 5.311 -5.178 1.818) 7.637 4.241 ( 5.311 5.178 1.818) 7.637 4.341 ( -4.928 -4.098 3.551) 7.327 4.341 ( -4.928 4.098 3.551) 7.328 4.961 ( 5.793 -1.407 0.436) 5.977 4.961 ( 5.793 1.407 0.436) 5.977 5.073 ( -5.655 -1.653 0.407) 5.906 5.073 ( -5.655 1.653 0.407) 5.906 5.756 ( 3.036 -1.595 -0.182) 3.434 5.756 ( 3.036 1.595 -0.182) 3.434 5.792 ( -0.817 -1.750 -0.223) 1.944 5.792 ( -0.817 1.750 -0.223) 1.944 6.216 ( 1.728 -0.924 -0.381) 1.996 6.216 ( 1.728 0.924 -0.381) 1.996 6.244 ( -1.109 -0.581 -0.502) 1.348 6.244 ( -1.109 0.581 -0.502) 1.348 6.904 ( 0.223 -4.328 0.166) 4.337 6.904 ( 0.223 4.328 0.166) 4.337 6.925 ( -2.114 -4.186 0.419) 4.708 6.925 ( -2.114 4.186 0.419) 4.708 7.754 ( 8.671 -4.242 -0.149) 9.654 7.754 ( 8.671 4.242 -0.149) 9.654 7.783 ( 8.103 -4.494 -0.744) 9.296 7.783 ( 8.103 4.494 -0.744) 9.296 8.101 ( -0.216 -1.924 -1.122) 2.238 8.101 ( -0.216 1.925 -1.122) 2.238 8.246 ( -9.763 -3.657 3.494) 10.996 8.246 ( -9.763 3.657 3.494) 10.996 8.482 ( -1.104 -8.670 1.536) 8.874 8.482 ( -1.104 8.670 1.536) 8.874 8.541 ( -7.630 -7.682 0.514) 10.840 8.541 ( -7.630 7.682 0.514) 10.840 9.427 ( 5.583 -16.580 -2.628) 17.691 9.427 ( 5.583 16.580 -2.628) 17.691 9.456 ( 2.047 -15.619 -3.556) 16.149 9.456 ( 2.047 15.619 -3.556) 16.149 9.836 ( 5.426 -9.137 -0.196) 10.629 9.836 ( 5.426 9.138 -0.196) 10.629 9.993 ( -9.783 -9.514 -0.239) 13.648 9.993 ( -9.783 9.514 -0.239) 13.648 10.483 ( 1.720 -5.758 4.973) 7.801 10.483 ( 1.720 5.758 4.973) 7.801 10.529 ( -3.371 -6.046 3.769) 7.882 10.529 ( -3.371 6.046 3.769) 7.882 11.471 ( 7.481 -3.681 1.056) 8.404 11.471 ( 7.481 3.681 1.056) 8.404 11.593 ( -1.952 -2.043 -2.038) 3.483 11.593 ( -1.952 2.043 -2.038) 3.483 11.697 ( 2.042 -2.938 0.822) 3.671 11.697 ( 2.042 2.938 0.822) 3.671 11.816 ( -7.677 -5.175 -2.507) 9.592 11.816 ( -7.677 5.175 -2.507) 9.592 14.500 ( 2.951 -2.409 -4.402) 5.821 14.500 ( 2.951 2.409 -4.401) 5.821 14.574 ( -4.605 -1.509 -3.358) 5.895 14.574 ( -4.605 1.509 -3.358) 5.895 15.033 ( 6.767 -3.022 2.165) 7.721 15.033 ( 6.767 3.022 2.165) 7.721 15.136 ( -3.948 -2.447 4.001) 6.130 15.136 ( -3.948 2.447 4.001) 6.130 ======================= Grid point 150 (49/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 0.000 0.000 -22.706) 22.706 1.008 ( 0.000 0.000 22.706) 22.706 1.030 ( 0.000 0.000 -20.887) 20.887 1.030 ( 0.000 0.000 20.887) 20.887 1.703 ( 0.000 0.000 -3.595) 3.595 1.703 ( 0.000 0.000 3.595) 3.595 1.871 ( 0.000 0.000 -28.087) 28.087 1.871 ( 0.000 0.000 28.087) 28.087 2.016 ( 0.000 0.000 -3.210) 3.210 2.016 ( 0.000 0.000 3.210) 3.210 2.215 ( 0.000 0.000 -7.626) 7.626 2.215 ( 0.000 0.000 7.626) 7.626 2.267 ( 0.000 0.000 -2.094) 2.094 2.267 ( 0.000 0.000 2.094) 2.094 2.302 ( 0.000 0.000 -12.966) 12.966 2.302 ( 0.000 0.000 12.966) 12.966 2.442 ( 0.000 0.000 -14.465) 14.465 2.442 ( 0.000 0.000 14.465) 14.465 2.498 ( 0.000 0.000 -5.239) 5.239 2.498 ( 0.000 0.000 5.239) 5.239 2.956 ( 0.000 0.000 -4.103) 4.103 2.956 ( 0.000 0.000 4.103) 4.103 3.236 ( 0.000 0.000 -9.393) 9.393 3.236 ( 0.000 0.000 9.393) 9.393 3.532 ( 0.000 0.000 -21.087) 21.087 3.532 ( 0.000 0.000 21.087) 21.087 3.973 ( 0.000 0.000 -4.971) 4.971 3.973 ( 0.000 0.000 4.971) 4.971 4.353 ( 0.000 0.000 -6.182) 6.182 4.353 ( 0.000 0.000 6.182) 6.182 4.780 ( 0.000 0.000 -4.908) 4.908 4.780 ( 0.000 0.000 4.908) 4.908 4.880 ( 0.000 0.000 -1.383) 1.383 4.880 ( 0.000 0.000 1.383) 1.383 5.103 ( 0.000 0.000 -7.713) 7.713 5.103 ( 0.000 0.000 7.713) 7.713 5.304 ( 0.000 0.000 -1.470) 1.470 5.304 ( 0.000 0.000 1.470) 1.470 5.981 ( 0.000 0.000 -6.740) 6.740 5.981 ( 0.000 0.000 6.740) 6.740 6.739 ( 0.000 0.000 -6.881) 6.881 6.739 ( 0.000 0.000 6.881) 6.881 7.071 ( 0.000 0.000 -8.882) 8.882 7.071 ( 0.000 0.000 8.882) 8.882 7.139 ( 0.000 0.000 -5.209) 5.209 7.139 ( 0.000 0.000 5.209) 5.209 7.330 ( 0.000 0.000 -0.600) 0.600 7.330 ( 0.000 0.000 0.600) 0.600 7.654 ( 0.000 0.000 -3.125) 3.125 7.654 ( 0.000 0.000 3.125) 3.125 8.034 ( 0.000 0.000 -0.995) 0.995 8.034 ( 0.000 0.000 0.995) 0.995 8.232 ( 0.000 0.000 -11.469) 11.469 8.232 ( 0.000 0.000 11.469) 11.469 9.198 ( 0.000 0.000 -15.018) 15.018 9.198 ( 0.000 0.000 15.018) 15.018 9.329 ( 0.000 0.000 -2.571) 2.571 9.329 ( 0.000 0.000 2.571) 2.571 9.487 ( 0.000 0.000 -9.487) 9.487 9.487 ( 0.000 0.000 9.487) 9.487 9.827 ( 0.000 0.000 -0.529) 0.529 9.827 ( 0.000 0.000 0.529) 0.529 10.036 ( 0.000 0.000 -1.844) 1.844 10.036 ( 0.000 0.000 1.844) 1.844 11.009 ( 0.000 0.000 -10.467) 10.467 11.009 ( 0.000 0.000 10.467) 10.467 11.550 ( 0.000 0.000 -2.953) 2.953 11.550 ( 0.000 0.000 2.953) 2.953 11.570 ( 0.000 0.000 -0.372) 0.372 11.570 ( 0.000 0.000 0.372) 0.372 11.603 ( 0.000 0.000 -0.319) 0.319 11.603 ( 0.000 0.000 0.319) 0.319 12.508 ( 0.000 0.000 -2.277) 2.277 12.508 ( 0.000 0.000 2.277) 2.277 12.721 ( 0.000 0.000 -1.227) 1.227 12.721 ( 0.000 0.000 1.227) 1.227 14.461 ( 0.000 0.000 -3.385) 3.385 14.461 ( 0.000 0.000 3.385) 3.385 15.025 ( 0.000 0.000 -3.660) 3.660 15.025 ( 0.000 0.000 3.660) 3.660 16.148 ( 0.000 0.000 -6.397) 6.397 16.148 ( 0.000 0.000 6.397) 6.397 16.601 ( 0.000 0.000 -5.276) 5.276 16.601 ( 0.000 0.000 5.276) 5.276 ======================= Grid point 152 (50/72) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( 8.699 0.000 -17.999) 19.991 1.118 ( 8.699 0.000 17.999) 19.991 1.141 ( 12.523 0.000 -19.713) 23.354 1.141 ( 12.523 0.000 19.713) 23.354 1.673 ( -3.623 0.000 -2.572) 4.443 1.673 ( -3.623 0.000 2.572) 4.443 1.933 ( 3.168 0.000 -20.417) 20.662 1.933 ( 3.168 0.000 20.417) 20.662 1.981 ( -3.467 0.000 -2.925) 4.536 1.981 ( -3.467 0.000 2.925) 4.536 2.090 ( -7.784 0.000 -22.127) 23.456 2.090 ( -7.784 0.000 22.127) 23.456 2.167 ( -3.098 0.000 -5.501) 6.313 2.167 ( -3.098 0.000 5.501) 6.313 2.497 ( 13.827 0.000 -4.275) 14.473 2.497 ( 13.827 0.000 4.275) 14.473 2.565 ( 5.349 0.000 -3.831) 6.579 2.565 ( 5.349 0.000 3.831) 6.579 2.574 ( 12.050 0.000 -14.572) 18.909 2.574 ( 12.050 0.000 14.572) 18.909 2.942 ( -1.366 0.000 -3.693) 3.938 2.942 ( -1.366 0.000 3.693) 3.938 3.236 ( -0.240 0.000 -8.628) 8.631 3.236 ( -0.240 0.000 8.628) 8.631 3.487 ( -5.458 0.000 -17.051) 17.903 3.487 ( -5.458 0.000 17.051) 17.903 3.724 ( -20.944 0.000 -8.823) 22.727 3.724 ( -20.944 0.000 8.823) 22.727 4.430 ( 3.904 0.000 -3.941) 5.548 4.430 ( 3.904 0.000 3.941) 5.548 4.642 ( -10.673 0.000 -2.830) 11.041 4.642 ( -10.673 0.000 2.830) 11.041 4.833 ( -2.894 0.000 -2.992) 4.162 4.833 ( -2.894 0.000 2.992) 4.162 5.248 ( 10.702 0.000 -11.332) 15.587 5.248 ( 10.702 0.000 11.332) 15.587 5.363 ( 5.165 0.000 -5.507) 7.550 5.363 ( 5.165 0.000 5.507) 7.550 5.917 ( -5.404 0.000 -8.318) 9.919 5.917 ( -5.404 0.000 8.318) 9.919 6.740 ( 0.145 0.000 -5.780) 5.782 6.740 ( 0.145 0.000 5.780) 5.782 7.113 ( -2.199 0.000 -4.321) 4.848 7.113 ( -2.199 0.000 4.321) 4.848 7.185 ( 6.312 0.000 -6.482) 9.047 7.185 ( 6.312 0.000 6.482) 9.047 7.333 ( 3.278 0.000 -0.958) 3.415 7.333 ( 3.278 0.000 0.958) 3.415 7.691 ( 3.342 0.000 -2.606) 4.238 7.691 ( 3.342 0.000 2.606) 4.238 8.026 ( -0.868 0.000 -0.972) 1.303 8.026 ( -0.868 0.000 0.972) 1.303 8.321 ( 8.475 0.000 -9.005) 12.366 8.321 ( 8.475 0.000 9.005) 12.366 8.991 ( -13.751 0.000 -6.140) 15.060 8.991 ( -13.751 0.000 6.140) 15.060 9.323 ( -0.493 0.000 -2.107) 2.163 9.323 ( -0.493 0.000 2.107) 2.163 9.653 ( 6.206 0.000 -6.833) 9.231 9.653 ( 6.206 0.000 6.833) 9.231 9.915 ( 12.068 0.000 -2.358) 12.296 9.915 ( 12.068 0.000 2.358) 12.296 10.037 ( 0.047 0.000 -1.493) 1.494 10.037 ( 0.047 0.000 1.493) 1.494 11.026 ( 0.227 0.000 -10.140) 10.142 11.026 ( 0.227 0.000 10.140) 10.142 11.363 ( -16.241 0.000 -3.375) 16.588 11.363 ( -16.241 0.000 3.375) 16.588 11.570 ( 0.029 0.000 -0.299) 0.301 11.570 ( 0.029 0.000 0.299) 0.301 11.603 ( -0.006 0.000 -0.258) 0.258 11.603 ( -0.006 0.000 0.258) 0.258 12.450 ( -4.615 0.000 -3.111) 5.566 12.450 ( -4.615 0.000 3.111) 5.566 12.736 ( 1.022 0.000 -1.904) 2.161 12.736 ( 1.022 0.000 1.904) 2.161 14.529 ( 6.259 0.000 -2.635) 6.791 14.529 ( 6.259 0.000 2.635) 6.791 15.070 ( 3.666 0.000 -4.225) 5.594 15.070 ( 3.666 0.000 4.225) 5.594 16.131 ( -1.953 0.000 -6.383) 6.675 16.131 ( -1.953 0.000 6.383) 6.675 16.507 ( -7.606 0.000 -2.682) 8.065 16.507 ( -7.606 0.000 2.682) 8.065 ======================= Grid point 154 (51/72) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 12.277 0.000 -11.967) 17.145 1.326 ( 12.277 0.000 11.967) 17.145 1.416 ( 15.229 0.000 -14.775) 21.219 1.416 ( 15.229 0.000 14.775) 21.219 1.545 ( -9.880 0.000 -5.453) 11.285 1.545 ( -9.880 0.000 5.453) 11.285 1.733 ( -15.516 0.000 -10.655) 18.822 1.733 ( -15.516 0.000 10.655) 18.822 1.921 ( -1.885 0.000 -1.184) 2.226 1.921 ( -1.885 0.000 1.184) 2.226 2.131 ( -0.772 0.000 -1.681) 1.850 2.131 ( -0.772 0.000 1.681) 1.850 2.238 ( 11.721 0.000 -17.492) 21.056 2.238 ( 11.721 0.000 17.492) 21.056 2.651 ( 2.879 0.000 -1.713) 3.350 2.651 ( 2.879 0.000 1.713) 3.350 2.746 ( 9.628 0.000 -6.357) 11.537 2.746 ( 9.628 0.000 6.357) 11.537 2.836 ( 14.090 0.000 -9.510) 16.999 2.836 ( 14.090 0.000 9.510) 16.999 2.914 ( -1.204 0.000 -1.829) 2.189 2.914 ( -1.204 0.000 1.829) 2.189 3.208 ( -8.837 0.000 -7.916) 11.864 3.208 ( -8.837 0.000 7.916) 11.864 3.253 ( -11.878 0.000 -10.568) 15.898 3.253 ( -11.878 0.000 10.568) 15.898 3.405 ( -8.473 0.000 -9.536) 12.756 3.405 ( -8.473 0.000 9.536) 12.756 4.441 ( -3.344 0.000 -2.481) 4.164 4.441 ( -3.344 0.000 2.481) 4.164 4.490 ( -2.182 0.000 -2.538) 3.347 4.490 ( -2.182 0.000 2.538) 3.347 4.806 ( -0.320 0.000 -0.762) 0.826 4.806 ( -0.320 0.000 0.762) 0.826 5.367 ( 1.867 0.000 -3.477) 3.947 5.367 ( 1.867 0.000 3.477) 3.947 5.511 ( 8.305 0.000 -5.986) 10.237 5.511 ( 8.305 0.000 5.986) 10.237 5.811 ( -5.074 0.000 -6.294) 8.084 5.811 ( -5.074 0.000 6.294) 8.084 6.743 ( 0.100 0.000 -2.358) 2.360 6.743 ( 0.100 0.000 2.358) 2.360 7.077 ( -1.194 0.000 -1.762) 2.128 7.077 ( -1.194 0.000 1.762) 2.128 7.195 ( -1.389 0.000 -1.606) 2.124 7.195 ( -1.389 0.000 1.606) 2.124 7.472 ( 6.016 0.000 -1.154) 6.126 7.472 ( 6.016 0.000 1.154) 6.126 7.750 ( 2.112 0.000 -1.135) 2.397 7.750 ( 2.112 0.000 1.135) 2.397 8.008 ( -0.754 0.000 -0.540) 0.927 8.008 ( -0.754 0.000 0.540) 0.927 8.508 ( 10.024 0.000 -3.365) 10.574 8.508 ( 10.024 0.000 3.365) 10.574 8.755 ( -10.790 0.000 -2.778) 11.142 8.755 ( -10.790 0.000 2.778) 11.142 9.314 ( -0.308 0.000 -0.821) 0.877 9.314 ( -0.308 0.000 0.821) 0.877 9.676 ( -0.779 0.000 -4.349) 4.418 9.676 ( -0.779 0.000 4.349) 4.418 10.038 ( 0.028 0.000 -0.571) 0.572 10.038 ( 0.028 0.000 0.571) 0.572 10.226 ( 15.993 0.000 -3.086) 16.288 10.226 ( 15.993 0.000 3.086) 16.288 10.852 ( -16.025 0.000 -4.126) 16.548 10.852 ( -16.025 0.000 4.126) 16.548 11.200 ( -0.243 0.000 -1.872) 1.888 11.200 ( -0.243 0.000 1.872) 1.888 11.571 ( 0.018 0.000 -0.113) 0.115 11.571 ( 0.018 0.000 0.113) 0.115 11.603 ( -0.004 0.000 -0.099) 0.099 11.603 ( -0.004 0.000 0.099) 0.099 12.378 ( -2.260 0.000 -1.335) 2.625 12.378 ( -2.260 0.000 1.335) 2.625 12.750 ( 0.367 0.000 -0.796) 0.876 12.750 ( 0.367 0.000 0.796) 0.876 14.645 ( 4.270 0.000 -1.430) 4.503 14.645 ( 4.270 0.000 1.430) 4.503 15.121 ( 1.277 0.000 -2.342) 2.667 15.121 ( 1.277 0.000 2.342) 2.667 16.081 ( -2.309 0.000 -3.178) 3.928 16.081 ( -2.309 0.000 3.178) 3.928 16.399 ( -2.909 0.000 -1.263) 3.171 16.399 ( -2.909 0.000 1.263) 3.171 ======================= Grid point 160 (52/72) ======================= q-point: ( 0.00 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.000 8.411 -15.737) 17.844 1.100 ( 0.000 8.411 15.737) 17.844 1.170 ( 0.000 12.657 -16.083) 20.466 1.170 ( 0.000 12.657 16.083) 20.466 1.864 ( 0.000 14.101 -3.211) 14.462 1.864 ( 0.000 14.101 3.211) 14.462 2.010 ( 0.000 12.976 -12.288) 17.871 2.010 ( 0.000 12.976 12.288) 17.871 2.158 ( 0.000 9.611 -3.130) 10.108 2.158 ( 0.000 9.611 3.130) 10.108 2.260 ( 0.000 5.747 -5.357) 7.857 2.260 ( 0.000 5.747 5.357) 7.857 2.289 ( 0.000 4.508 -3.227) 5.544 2.289 ( 0.000 4.508 3.227) 5.544 2.429 ( 0.000 5.594 -5.889) 8.123 2.429 ( 0.000 5.594 5.889) 8.123 2.539 ( 0.000 20.042 -9.179) 22.044 2.539 ( 0.000 20.042 9.179) 22.044 2.692 ( 0.000 16.202 -5.194) 17.014 2.692 ( 0.000 16.202 5.194) 17.014 3.143 ( 0.000 16.979 -4.898) 17.672 3.143 ( 0.000 16.979 4.898) 17.672 3.259 ( 0.000 3.977 -8.740) 9.602 3.259 ( 0.000 3.977 8.740) 9.602 3.511 ( 0.000 -1.985 -19.472) 19.573 3.511 ( 0.000 -1.985 19.472) 19.573 3.957 ( 0.000 -0.745 -6.952) 6.992 3.957 ( 0.000 -0.745 6.952) 6.992 4.366 ( 0.000 1.542 -5.765) 5.967 4.366 ( 0.000 1.542 5.765) 5.967 4.746 ( 0.000 -3.503 -2.741) 4.448 4.746 ( 0.000 -3.503 2.741) 4.448 4.846 ( 0.000 -2.719 -1.548) 3.129 4.846 ( 0.000 -2.719 1.548) 3.129 5.093 ( 0.000 -0.742 -7.638) 7.674 5.093 ( 0.000 -0.742 7.638) 7.674 5.296 ( 0.000 0.075 -0.280) 0.290 5.296 ( 0.000 0.075 0.280) 0.290 5.860 ( 0.000 -9.516 -5.841) 11.165 5.860 ( 0.000 -9.516 5.841) 11.165 6.873 ( 0.000 8.629 -0.805) 8.666 6.873 ( 0.000 8.629 0.805) 8.666 7.035 ( 0.000 -2.955 -7.958) 8.489 7.035 ( 0.000 -2.955 7.958) 8.489 7.276 ( 0.000 9.959 -4.502) 10.929 7.276 ( 0.000 9.959 4.502) 10.929 7.319 ( 0.000 1.321 -0.712) 1.500 7.319 ( 0.000 1.321 0.712) 1.500 7.810 ( 0.000 14.065 -2.434) 14.274 7.810 ( 0.000 14.065 2.434) 14.274 8.169 ( 0.000 12.876 -0.782) 12.900 8.169 ( 0.000 12.876 0.782) 12.900 8.289 ( 0.000 5.534 -11.049) 12.358 8.289 ( 0.000 5.534 11.049) 12.358 9.036 ( 0.000 -12.622 -10.482) 16.407 9.036 ( 0.000 -12.622 10.482) 16.407 9.341 ( 0.000 -2.018 -9.357) 9.573 9.341 ( 0.000 -2.018 9.357) 9.573 9.593 ( 0.000 10.685 -6.019) 12.263 9.593 ( 0.000 10.685 6.019) 12.263 9.907 ( 0.000 0.071 -2.520) 2.521 9.907 ( 0.000 0.071 2.520) 2.521 9.987 ( 0.000 1.428 -0.809) 1.641 9.987 ( 0.000 1.428 0.809) 1.641 11.026 ( 0.000 0.988 -10.460) 10.507 11.026 ( 0.000 0.988 10.460) 10.507 11.305 ( 0.000 -18.008 -0.829) 18.027 11.305 ( 0.000 -18.008 0.829) 18.027 11.508 ( 0.000 -3.735 -0.182) 3.740 11.508 ( 0.000 -3.735 0.182) 3.740 11.731 ( 0.000 7.280 -2.590) 7.727 11.731 ( 0.000 7.280 2.590) 7.727 12.468 ( 0.000 -5.040 -0.606) 5.077 12.468 ( 0.000 -5.040 0.606) 5.077 12.633 ( 0.000 -8.350 -0.548) 8.367 12.633 ( 0.000 -8.350 0.548) 8.367 14.554 ( 0.000 6.366 -0.634) 6.397 14.554 ( 0.000 6.366 0.634) 6.397 15.024 ( 0.000 0.069 -5.076) 5.077 15.024 ( 0.000 0.069 5.076) 5.077 16.055 ( 0.000 -9.109 -5.537) 10.660 16.055 ( 0.000 -9.109 5.537) 10.660 16.450 ( 0.000 -14.057 -2.663) 14.307 16.450 ( 0.000 -14.057 2.663) 14.307 ======================= Grid point 162 (53/72) ======================= q-point: ( 0.20 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.175 ( 9.055 6.932 -18.807) 21.994 1.175 ( 9.055 6.932 18.807) 21.994 1.280 ( 9.665 10.924 -18.438) 23.509 1.280 ( 9.665 10.924 18.438) 23.509 1.825 ( -4.512 12.465 -1.523) 13.344 1.825 ( -4.512 12.465 1.523) 13.344 1.984 ( -5.008 7.576 -7.173) 11.572 1.984 ( -5.008 7.576 7.173) 11.572 2.111 ( -6.493 8.538 -7.093) 12.860 2.111 ( -6.493 8.538 7.093) 12.860 2.192 ( 1.487 13.722 -8.710) 16.321 2.192 ( 1.487 13.722 8.710) 16.321 2.354 ( 2.194 12.976 -7.610) 15.202 2.354 ( 2.194 12.976 7.610) 15.202 2.530 ( 10.730 4.025 -4.765) 12.412 2.530 ( 10.730 4.025 4.765) 12.412 2.639 ( 10.602 11.547 -13.637) 20.777 2.639 ( 10.602 11.547 13.637) 20.777 2.763 ( 5.998 16.977 -5.824) 18.924 2.763 ( 5.998 16.977 5.824) 18.924 3.128 ( -1.445 16.554 -4.337) 17.174 3.128 ( -1.445 16.554 4.337) 17.174 3.256 ( -0.589 3.490 -7.975) 8.725 3.256 ( -0.589 3.490 7.975) 8.725 3.467 ( -4.930 -1.518 -16.201) 17.002 3.467 ( -4.930 -1.518 16.201) 17.002 3.738 ( -18.943 2.301 -9.286) 21.222 3.738 ( -18.943 2.301 9.286) 21.222 4.430 ( 3.359 0.406 -3.503) 4.870 4.430 ( 3.359 0.406 3.503) 4.870 4.626 ( -10.301 -1.598 -3.093) 10.874 4.626 ( -10.301 -1.598 3.093) 10.874 4.795 ( -2.333 -3.487 -2.731) 5.006 4.795 ( -2.333 -3.487 2.731) 5.006 5.215 ( 8.516 -2.709 -10.436) 13.740 5.215 ( 8.516 -2.709 10.436) 13.740 5.349 ( 5.151 -0.538 -4.215) 6.677 5.349 ( 5.151 -0.538 4.215) 6.677 5.819 ( -3.699 -8.005 -7.900) 11.840 5.819 ( -3.699 -8.005 7.900) 11.840 6.882 ( 1.318 9.419 -1.598) 9.644 6.882 ( 1.318 9.419 1.598) 9.644 7.100 ( 2.180 -1.480 -4.176) 4.938 7.100 ( 2.180 -1.480 4.176) 4.938 7.242 ( 0.146 3.366 -1.604) 3.731 7.242 ( 0.146 3.366 1.604) 3.731 7.370 ( 3.793 5.790 -1.799) 7.152 7.370 ( 3.793 5.790 1.799) 7.152 7.831 ( 2.157 13.169 -2.118) 13.512 7.831 ( 2.157 13.169 2.118) 13.512 8.152 ( -1.039 11.881 -1.157) 11.983 8.152 ( -1.039 11.881 1.157) 11.983 8.366 ( 7.297 4.697 -7.669) 11.581 8.366 ( 7.297 4.697 7.669) 11.581 8.959 ( -7.796 -3.907 -5.561) 10.343 8.959 ( -7.796 -3.907 5.561) 10.343 9.281 ( -1.551 -3.423 -3.183) 4.924 9.281 ( -1.551 -3.423 3.183) 4.924 9.709 ( 3.736 5.032 -4.554) 7.747 9.709 ( 3.736 5.032 4.554) 7.747 9.937 ( 2.446 -6.391 -3.164) 7.540 9.937 ( 2.446 -6.391 3.164) 7.540 10.008 ( 6.245 5.479 -2.861) 8.787 10.008 ( 6.245 5.479 2.861) 8.787 11.013 ( -1.727 -2.146 -9.585) 9.973 11.013 ( -1.727 -2.146 9.585) 9.973 11.222 ( -10.926 -12.082 -2.902) 16.546 11.222 ( -10.926 -12.082 2.902) 16.546 11.501 ( 0.798 -4.609 -1.630) 4.953 11.501 ( 0.798 -4.609 1.630) 4.953 11.672 ( -3.377 6.332 -1.585) 7.349 11.672 ( -3.377 6.332 1.585) 7.349 12.408 ( -4.487 -5.172 -3.112) 7.522 12.408 ( -4.487 -5.172 3.112) 7.522 12.672 ( 2.457 -6.785 -1.704) 7.415 12.672 ( 2.457 -6.785 1.704) 7.415 14.596 ( 4.197 4.823 -1.659) 6.605 14.596 ( 4.197 4.823 1.659) 6.605 15.066 ( 3.501 -0.275 -5.163) 6.245 15.066 ( 3.501 -0.275 5.163) 6.245 16.037 ( -2.087 -9.233 -5.631) 11.014 16.037 ( -2.087 -9.233 5.631) 11.014 16.381 ( -5.666 -12.067 -1.810) 13.453 16.381 ( -5.666 -12.067 1.810) 13.453 ======================= Grid point 164 (54/72) ======================= q-point: ( 0.40 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 13.477 6.392 -9.496) 17.682 1.408 ( 13.477 6.392 9.496) 17.682 1.494 ( 11.413 7.511 -11.541) 17.885 1.494 ( 11.413 7.511 11.541) 17.885 1.683 ( -9.211 10.258 -4.890) 14.628 1.683 ( -9.211 10.258 4.890) 14.628 1.790 ( -13.158 7.480 -7.174) 16.749 1.790 ( -13.158 7.480 7.174) 16.749 2.027 ( -1.846 11.692 -0.881) 11.869 2.027 ( -1.846 11.692 0.881) 11.869 2.249 ( 1.511 11.326 -1.306) 11.501 2.249 ( 1.511 11.326 1.306) 11.501 2.438 ( 6.430 17.411 -9.622) 20.906 2.438 ( 6.430 17.411 9.622) 20.906 2.738 ( 5.959 6.089 -3.356) 9.156 2.738 ( 5.959 6.089 3.356) 9.156 2.837 ( 10.423 4.650 -6.258) 13.016 2.837 ( 10.423 4.650 6.258) 13.016 2.918 ( 8.334 15.122 -8.821) 19.390 2.918 ( 8.334 15.122 8.821) 19.390 3.099 ( -0.074 14.618 -0.410) 14.624 3.099 ( -0.074 14.618 0.410) 14.624 3.231 ( -3.090 2.360 -5.491) 6.729 3.231 ( -3.090 2.360 5.491) 6.729 3.298 ( -12.568 7.790 -9.731) 17.701 3.298 ( -12.568 7.790 9.731) 17.701 3.399 ( -11.108 0.910 -10.587) 15.372 3.399 ( -11.108 0.910 10.587) 15.372 4.432 ( -3.846 -0.659 -1.968) 4.370 4.432 ( -3.846 -0.659 1.968) 4.370 4.479 ( -1.813 -0.881 -2.297) 3.056 4.479 ( -1.813 -0.881 2.297) 3.056 4.778 ( -0.037 -2.630 -0.865) 2.769 4.778 ( -0.037 -2.630 0.865) 2.769 5.317 ( 2.062 -4.318 -3.949) 6.204 5.317 ( 2.062 -4.318 3.949) 6.204 5.480 ( 6.805 -2.384 -3.034) 7.823 5.480 ( 6.805 -2.384 3.034) 7.823 5.739 ( -4.093 -5.908 -5.614) 9.120 5.739 ( -4.093 -5.908 5.614) 9.120 6.925 ( 2.778 13.215 -1.290) 13.566 6.925 ( 2.778 13.215 1.290) 13.566 7.056 ( -3.849 -0.061 -1.489) 4.128 7.056 ( -3.849 -0.061 1.489) 4.128 7.267 ( 0.532 4.484 -0.510) 4.544 7.267 ( 0.532 4.484 0.510) 4.544 7.455 ( 3.691 -0.666 -1.468) 4.028 7.455 ( 3.691 -0.666 1.468) 4.028 7.875 ( 1.727 12.129 -0.967) 12.290 7.875 ( 1.727 12.129 0.967) 12.290 8.138 ( -0.452 12.206 -0.398) 12.220 8.138 ( -0.452 12.206 0.398) 12.220 8.536 ( 9.440 3.022 -2.402) 10.198 8.536 ( 9.440 3.022 2.402) 10.198 8.785 ( -9.260 2.707 -1.720) 9.800 8.785 ( -9.260 2.707 1.720) 9.800 9.293 ( 1.484 -2.473 -2.036) 3.531 9.293 ( 1.484 -2.473 2.036) 3.531 9.684 ( -2.895 0.444 -3.207) 4.343 9.684 ( -2.895 0.444 3.207) 4.343 9.942 ( -0.252 -8.429 -0.771) 8.468 9.942 ( -0.252 -8.429 0.771) 8.468 10.266 ( 14.937 3.338 -3.064) 15.609 10.266 ( 14.937 3.338 3.064) 15.609 10.845 ( -15.375 -0.933 -5.462) 16.343 10.845 ( -15.375 -0.933 5.462) 16.343 11.057 ( -1.907 -11.464 -2.431) 11.873 11.057 ( -1.907 -11.464 2.431) 11.873 11.544 ( 2.270 -2.021 -1.862) 3.565 11.544 ( 2.270 -2.021 1.862) 3.565 11.638 ( -0.789 3.499 -2.000) 4.107 11.638 ( -0.789 3.499 2.000) 4.107 12.338 ( -2.276 -4.913 -1.446) 5.604 12.338 ( -2.276 -4.913 1.446) 5.604 12.702 ( 0.717 -5.770 -0.706) 5.857 12.702 ( 0.717 -5.770 0.706) 5.857 14.680 ( 3.333 2.772 -1.142) 4.483 14.680 ( 3.333 2.772 1.142) 4.483 15.117 ( 1.352 -0.443 -2.639) 2.999 15.117 ( 1.352 -0.443 2.639) 2.999 15.986 ( -2.320 -9.367 -2.839) 10.059 15.986 ( -2.320 -9.367 2.839) 10.059 16.300 ( -2.196 -9.745 -1.010) 10.040 16.300 ( -2.196 -9.745 1.010) 10.040 ======================= Grid point 170 (55/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.305 ( 0.000 11.958 -3.882) 12.573 1.305 ( 0.000 11.958 3.882) 12.573 1.484 ( 0.000 18.228 -4.807) 18.851 1.484 ( 0.000 18.228 4.807) 18.851 2.102 ( 0.000 6.443 -2.123) 6.784 2.102 ( 0.000 6.443 2.123) 6.784 2.220 ( 0.000 6.534 -3.030) 7.202 2.220 ( 0.000 6.534 3.030) 7.202 2.314 ( 0.000 3.321 -1.392) 3.601 2.314 ( 0.000 3.321 1.392) 3.601 2.376 ( 0.000 14.329 -5.221) 15.251 2.376 ( 0.000 14.329 5.221) 15.251 2.534 ( 0.000 19.067 -3.353) 19.360 2.534 ( 0.000 19.067 3.353) 19.360 2.778 ( 0.000 25.839 -0.701) 25.849 2.778 ( 0.000 25.839 0.701) 25.849 2.964 ( 0.000 9.580 -0.211) 9.582 2.964 ( 0.000 9.580 0.211) 9.582 3.096 ( 0.000 32.586 -13.684) 35.343 3.096 ( 0.000 32.586 13.684) 35.343 3.415 ( 0.000 13.024 -6.090) 14.378 3.415 ( 0.000 13.024 6.090) 14.378 3.467 ( 0.000 -1.497 -17.315) 17.379 3.467 ( 0.000 -1.497 17.315) 17.379 3.592 ( 0.000 24.480 -5.104) 25.007 3.592 ( 0.000 24.480 5.104) 25.007 3.991 ( 0.000 6.071 -7.921) 9.980 3.991 ( 0.000 6.071 7.921) 9.980 4.424 ( 0.000 4.490 -5.126) 6.814 4.424 ( 0.000 4.490 5.126) 6.814 4.647 ( 0.000 -5.990 -0.575) 6.018 4.647 ( 0.000 -5.990 0.575) 6.018 4.796 ( 0.000 -1.992 -1.974) 2.805 4.796 ( 0.000 -1.992 1.974) 2.805 5.091 ( 0.000 1.108 -5.420) 5.532 5.091 ( 0.000 1.108 5.420) 5.532 5.322 ( 0.000 2.441 -2.556) 3.534 5.322 ( 0.000 2.441 2.556) 3.534 5.677 ( 0.000 -8.338 -4.279) 9.372 5.677 ( 0.000 -8.338 4.279) 9.372 6.922 ( 0.000 -3.051 -4.280) 5.256 6.922 ( 0.000 -3.051 4.280) 5.256 7.016 ( 0.000 0.998 -8.079) 8.140 7.016 ( 0.000 0.998 8.079) 8.140 7.346 ( 0.000 2.869 -0.783) 2.974 7.346 ( 0.000 2.869 0.783) 2.974 7.498 ( 0.000 9.263 -1.548) 9.391 7.498 ( 0.000 9.263 1.548) 9.391 8.108 ( 0.000 13.494 -1.027) 13.533 8.108 ( 0.000 13.494 1.027) 13.533 8.408 ( 0.000 6.744 -4.687) 8.213 8.408 ( 0.000 6.744 4.687) 8.213 8.486 ( 0.000 13.999 -6.552) 15.456 8.486 ( 0.000 13.999 6.552) 15.456 8.804 ( 0.000 -8.183 -7.950) 11.409 8.804 ( 0.000 -8.183 7.950) 11.409 9.250 ( 0.000 -5.107 -3.692) 6.302 9.250 ( 0.000 -5.107 3.692) 6.302 9.755 ( 0.000 -9.155 -7.435) 11.794 9.755 ( 0.000 -9.155 7.435) 11.794 9.841 ( 0.000 12.341 -2.553) 12.603 9.841 ( 0.000 12.341 2.553) 12.603 10.139 ( 0.000 8.708 -5.398) 10.245 10.139 ( 0.000 8.708 5.398) 10.245 10.960 ( 0.000 -10.999 -0.627) 11.017 10.960 ( 0.000 -10.999 0.627) 11.017 11.040 ( 0.000 -3.987 -10.307) 11.051 11.040 ( 0.000 -3.987 10.307) 11.051 11.461 ( 0.000 -0.989 -3.881) 4.005 11.461 ( 0.000 -0.989 3.881) 4.005 11.849 ( 0.000 3.932 -2.919) 4.897 11.849 ( 0.000 3.932 2.919) 4.897 12.277 ( 0.000 -13.427 -4.971) 14.318 12.277 ( 0.000 -13.427 4.971) 14.318 12.430 ( 0.000 -12.222 -2.117) 12.404 12.430 ( 0.000 -12.222 2.117) 12.404 14.625 ( 0.000 0.603 -0.975) 1.147 14.625 ( 0.000 0.603 0.975) 1.147 15.026 ( 0.000 -0.214 -7.292) 7.295 15.026 ( 0.000 -0.214 7.292) 7.295 15.813 ( 0.000 -14.663 -3.478) 15.069 15.813 ( 0.000 -14.663 3.478) 15.069 16.104 ( 0.000 -20.022 -0.441) 20.027 16.104 ( 0.000 -20.022 0.441) 20.027 ======================= Grid point 172 (56/72) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 6.782 11.155 -10.533) 16.774 1.360 ( 6.782 11.155 10.533) 16.774 1.539 ( 5.373 15.164 -11.955) 20.043 1.539 ( 5.373 15.164 11.955) 20.043 2.003 ( -7.852 5.720 -3.677) 10.387 2.003 ( -7.852 5.720 3.677) 10.387 2.204 ( -4.979 11.363 -4.412) 13.167 2.204 ( -4.979 11.363 4.412) 13.167 2.385 ( 0.427 16.546 -2.905) 16.805 2.385 ( 0.427 16.546 2.905) 16.805 2.430 ( 9.055 5.959 -2.324) 11.086 2.430 ( 9.055 5.959 2.324) 11.086 2.534 ( 2.983 13.443 -5.997) 15.020 2.534 ( 2.983 13.443 5.997) 15.020 2.780 ( 1.098 18.575 -3.222) 18.884 2.780 ( 1.098 18.575 3.222) 18.884 2.997 ( 2.941 13.429 -4.234) 14.385 2.997 ( 2.941 13.429 4.234) 14.385 3.146 ( 4.591 25.866 -14.215) 29.870 3.146 ( 4.591 25.866 14.215) 29.870 3.398 ( -5.284 0.908 -12.076) 13.213 3.398 ( -5.284 0.908 12.076) 13.213 3.436 ( 0.761 17.095 -7.175) 18.555 3.436 ( 0.761 17.095 7.175) 18.555 3.580 ( -1.887 20.139 -5.561) 20.977 3.580 ( -1.887 20.139 5.561) 20.977 3.876 ( -9.752 13.641 -7.776) 18.484 3.876 ( -9.752 13.641 7.776) 18.484 4.459 ( 1.801 2.344 -3.248) 4.392 4.459 ( 1.801 2.344 3.248) 4.392 4.585 ( -8.400 -1.941 -3.892) 9.459 4.585 ( -8.400 -1.941 3.892) 9.459 4.713 ( -2.357 -4.136 -2.158) 5.227 4.713 ( -2.357 -4.136 2.158) 5.227 5.183 ( 5.912 0.255 -6.692) 8.933 5.183 ( 5.912 0.255 6.692) 8.933 5.352 ( 3.316 0.750 -3.119) 4.614 5.352 ( 3.316 0.750 3.119) 4.614 5.658 ( -1.872 -7.749 -6.749) 10.445 5.658 ( -1.872 -7.749 6.749) 10.445 6.965 ( 2.185 -0.566 -3.030) 3.779 6.965 ( 2.185 -0.566 3.030) 3.779 7.057 ( 5.218 -2.270 -4.726) 7.397 7.057 ( 5.218 -2.270 4.726) 7.397 7.339 ( -0.030 5.403 -1.020) 5.499 7.339 ( -0.030 5.403 1.020) 5.499 7.507 ( -0.396 6.517 -2.753) 7.086 7.507 ( -0.396 6.517 2.753) 7.086 8.129 ( 2.062 14.298 -0.415) 14.452 8.129 ( 2.062 14.298 0.415) 14.452 8.378 ( -0.378 7.089 -0.913) 7.157 8.378 ( -0.378 7.089 0.913) 7.157 8.534 ( 3.716 12.188 -3.554) 13.228 8.534 ( 3.716 12.188 3.554) 13.228 8.872 ( 5.049 -2.750 -6.570) 8.731 8.872 ( 5.049 -2.750 6.570) 8.731 9.191 ( -4.294 -4.890 -2.684) 7.039 9.191 ( -4.294 -4.890 2.684) 7.039 9.725 ( -3.085 -8.633 -6.483) 11.228 9.725 ( -3.085 -8.633 6.483) 11.228 9.863 ( -0.709 5.199 -1.026) 5.347 9.863 ( -0.709 5.199 1.026) 5.347 10.156 ( 4.404 8.097 -4.682) 10.339 10.156 ( 4.404 8.097 4.682) 10.339 10.883 ( -4.737 -8.688 -2.002) 10.096 10.883 ( -4.737 -8.688 2.002) 10.096 11.064 ( -2.893 -3.762 -7.365) 8.761 11.064 ( -2.893 -3.762 7.365) 8.761 11.457 ( 1.067 -0.019 -6.261) 6.351 11.457 ( 1.067 -0.019 6.261) 6.351 11.787 ( -4.652 4.253 -2.576) 6.809 11.787 ( -4.652 4.253 2.576) 6.809 12.224 ( -4.004 -12.972 -5.025) 14.476 12.224 ( -4.004 -12.972 5.025) 14.476 12.471 ( 2.544 -13.393 -2.301) 13.826 12.471 ( 2.544 -13.393 2.301) 13.826 14.654 ( 2.961 0.592 -0.918) 3.156 14.654 ( 2.961 0.592 0.918) 3.156 15.057 ( 2.727 -0.859 -6.607) 7.199 15.057 ( 2.727 -0.859 6.607) 7.199 15.792 ( -2.329 -14.789 -4.026) 15.503 15.792 ( -2.329 -14.789 4.026) 15.503 16.072 ( -2.557 -18.421 -1.001) 18.625 16.072 ( -2.557 -18.421 1.001) 18.625 ======================= Grid point 174 (57/72) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 11.661 8.094 -8.961) 16.787 1.553 ( 11.661 8.094 8.961) 16.787 1.659 ( 4.776 9.300 -13.104) 16.764 1.659 ( 4.776 9.300 13.104) 16.764 1.854 ( -5.421 8.454 -7.576) 12.580 1.854 ( -5.421 8.454 7.576) 12.580 2.026 ( -11.468 13.394 -7.923) 19.331 2.026 ( -11.468 13.394 7.923) 19.331 2.375 ( -0.585 21.495 -0.720) 21.515 2.375 ( -0.585 21.495 0.720) 21.515 2.524 ( 1.994 15.964 -1.134) 16.128 2.524 ( 1.994 15.964 1.134) 16.128 2.706 ( 9.235 4.392 -5.642) 11.679 2.706 ( 9.235 4.392 5.642) 11.679 2.839 ( 4.014 6.774 -2.710) 8.328 2.839 ( 4.014 6.774 2.710) 8.328 3.033 ( 1.919 8.891 -4.684) 10.231 3.033 ( 1.919 8.891 4.684) 10.231 3.190 ( -7.227 8.823 -1.698) 11.531 3.190 ( -7.227 8.823 1.698) 11.531 3.319 ( 4.665 12.097 -7.312) 14.885 3.319 ( 4.665 12.097 7.312) 14.885 3.441 ( -3.107 20.475 -3.643) 21.027 3.441 ( -3.107 20.475 3.643) 21.027 3.557 ( 2.784 22.046 -2.820) 22.400 3.557 ( 2.784 22.046 2.820) 22.400 3.690 ( -9.193 25.536 -8.242) 28.365 3.690 ( -9.193 25.536 8.242) 28.365 4.420 ( -5.748 -0.603 -1.952) 6.100 4.420 ( -5.748 -0.603 1.952) 6.100 4.469 ( -0.231 0.198 -0.949) 0.997 4.469 ( -0.231 0.198 0.949) 0.997 4.718 ( 0.902 -2.596 -1.262) 3.024 4.718 ( 0.902 -2.596 1.262) 3.024 5.251 ( 1.412 -1.079 -2.801) 3.318 5.251 ( 1.412 -1.079 2.801) 3.318 5.437 ( 4.294 -1.684 -0.550) 4.645 5.437 ( 4.294 -1.684 0.550) 4.645 5.613 ( -2.396 -6.758 -4.728) 8.588 5.613 ( -2.396 -6.758 4.728) 8.588 6.986 ( 0.483 -1.390 -1.206) 1.902 6.986 ( 0.483 -1.390 1.206) 1.902 7.164 ( 4.176 1.987 -0.600) 4.664 7.164 ( 4.176 1.987 0.600) 4.664 7.340 ( -0.547 3.927 -0.603) 4.011 7.340 ( -0.547 3.927 0.603) 4.011 7.481 ( -1.089 3.698 -1.877) 4.288 7.481 ( -1.089 3.698 1.877) 4.288 8.165 ( 1.223 14.946 -0.305) 15.000 8.165 ( 1.223 14.946 0.305) 15.000 8.389 ( 0.382 9.040 -0.726) 9.077 8.389 ( 0.382 9.040 0.726) 9.077 8.658 ( 9.449 10.382 -1.765) 14.149 8.658 ( 9.449 10.382 1.765) 14.149 8.859 ( -7.266 5.843 -2.576) 9.673 8.859 ( -7.266 5.843 2.576) 9.673 9.197 ( 4.448 -7.550 -3.761) 9.536 9.197 ( 4.448 -7.550 3.761) 9.536 9.636 ( -5.431 -7.553 -3.084) 9.801 9.636 ( -5.431 -7.553 3.084) 9.801 9.803 ( -2.744 -2.976 -0.517) 4.081 9.803 ( -2.744 -2.976 0.517) 4.081 10.326 ( 10.213 2.723 -2.558) 10.874 10.326 ( 10.213 2.723 2.558) 10.874 10.792 ( -6.024 -3.571 -6.679) 9.678 10.792 ( -6.024 -3.571 6.679) 9.678 10.919 ( -6.898 -0.759 -3.165) 7.628 10.919 ( -6.898 -0.759 3.165) 7.628 11.525 ( 4.200 0.163 -4.812) 6.390 11.525 ( 4.200 0.163 4.812) 6.390 11.717 ( -2.627 3.968 -4.125) 6.297 11.717 ( -2.627 3.968 4.125) 6.297 12.159 ( -2.180 -13.235 -2.078) 13.573 12.159 ( -2.180 -13.235 2.078) 13.573 12.501 ( 0.631 -14.503 -0.820) 14.540 12.501 ( 0.631 -14.503 0.820) 14.540 14.715 ( 2.450 0.123 -0.603) 2.526 14.715 ( 2.450 0.123 0.603) 2.526 15.101 ( 1.388 -1.216 -3.104) 3.611 15.101 ( 1.388 -1.216 3.104) 3.611 15.738 ( -2.352 -14.972 -2.228) 15.318 15.738 ( -2.352 -14.972 2.228) 15.318 16.037 ( -0.907 -16.281 -0.623) 16.319 16.037 ( -0.907 -16.281 0.623) 16.319 ======================= Grid point 180 (58/72) ======================= q-point: ( 0.00 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.000 12.543 -1.933) 12.691 1.551 ( 0.000 12.543 1.933) 12.691 1.847 ( 0.000 17.734 -2.648) 17.931 1.847 ( 0.000 17.734 2.648) 17.931 2.155 ( 0.000 0.895 -2.819) 2.958 2.155 ( 0.000 0.895 2.819) 2.958 2.283 ( 0.000 -0.007 -4.072) 4.072 2.283 ( 0.000 -0.007 4.072) 4.072 2.420 ( 0.000 9.602 -2.678) 9.969 2.420 ( 0.000 9.602 2.678) 9.969 2.734 ( 0.000 17.838 -1.506) 17.901 2.734 ( 0.000 17.838 1.506) 17.901 2.931 ( 0.000 16.693 -4.363) 17.254 2.931 ( 0.000 16.693 4.363) 17.254 3.040 ( 0.000 7.174 -0.869) 7.226 3.040 ( 0.000 7.174 0.869) 7.226 3.289 ( 0.000 18.597 -4.464) 19.126 3.289 ( 0.000 18.597 4.464) 19.126 3.430 ( 0.000 0.032 -13.016) 13.016 3.430 ( 0.000 0.032 13.016) 13.016 3.589 ( 0.000 2.606 -4.460) 5.165 3.589 ( 0.000 2.606 4.460) 5.165 3.771 ( 0.000 33.764 -13.129) 36.227 3.771 ( 0.000 33.764 13.129) 36.227 4.069 ( 0.000 20.787 -10.227) 23.167 4.069 ( 0.000 20.787 10.227) 23.167 4.258 ( 0.000 19.275 -0.690) 19.287 4.258 ( 0.000 19.275 0.690) 19.287 4.448 ( 0.000 -4.720 -5.516) 7.260 4.448 ( 0.000 -4.720 5.516) 7.260 4.604 ( 0.000 3.088 -0.034) 3.088 4.604 ( 0.000 3.088 0.034) 3.088 4.826 ( 0.000 8.481 -1.018) 8.542 4.826 ( 0.000 8.481 1.018) 8.542 5.146 ( 0.000 3.952 -0.090) 3.953 5.146 ( 0.000 3.952 0.090) 3.953 5.389 ( 0.000 4.926 -3.577) 6.088 5.389 ( 0.000 4.926 3.577) 6.088 5.556 ( 0.000 -3.126 -1.596) 3.509 5.556 ( 0.000 -3.126 1.596) 3.509 6.861 ( 0.000 -2.338 -5.065) 5.579 6.861 ( 0.000 -2.338 5.065) 5.579 7.012 ( 0.000 -1.511 -9.395) 9.516 7.012 ( 0.000 -1.511 9.395) 9.516 7.409 ( 0.000 3.424 -0.509) 3.462 7.409 ( 0.000 3.424 0.509) 3.462 7.621 ( 0.000 3.364 -0.308) 3.378 7.621 ( 0.000 3.364 0.308) 3.378 8.240 ( 0.000 -1.219 -1.799) 2.173 8.240 ( 0.000 -1.219 1.799) 2.173 8.466 ( 0.000 0.890 -7.222) 7.276 8.466 ( 0.000 0.890 7.222) 7.276 8.613 ( 0.000 -0.011 -8.996) 8.996 8.613 ( 0.000 -0.011 8.996) 8.996 8.740 ( 0.000 -2.984 -4.272) 5.211 8.740 ( 0.000 -2.984 4.272) 5.211 9.293 ( 0.000 11.005 -5.332) 12.229 9.293 ( 0.000 11.005 5.332) 12.229 9.630 ( 0.000 -2.742 -8.269) 8.711 9.630 ( 0.000 -2.742 8.269) 8.711 10.016 ( 0.000 4.788 -3.382) 5.862 10.016 ( 0.000 4.788 3.382) 5.862 10.316 ( 0.000 8.964 -2.224) 9.236 10.316 ( 0.000 8.964 2.224) 9.236 10.827 ( 0.000 -2.201 -0.660) 2.297 10.827 ( 0.000 -2.201 0.660) 2.297 10.911 ( 0.000 -10.199 -10.512) 14.646 10.911 ( 0.000 -10.199 10.512) 14.646 11.469 ( 0.000 1.627 -6.457) 6.659 11.469 ( 0.000 1.627 6.457) 6.659 11.841 ( 0.000 -5.711 -2.688) 6.312 11.841 ( 0.000 -5.711 2.688) 6.312 12.051 ( 0.000 -7.563 -2.866) 8.088 12.051 ( 0.000 -7.563 2.866) 8.088 12.133 ( 0.000 -17.097 -3.409) 17.433 12.133 ( 0.000 -17.097 3.409) 17.433 14.600 ( 0.000 -2.495 -2.581) 3.590 14.600 ( 0.000 -2.495 2.581) 3.590 15.004 ( 0.000 -2.093 -8.055) 8.323 15.004 ( 0.000 -2.093 8.055) 8.323 15.519 ( 0.000 -14.074 -1.373) 14.141 15.519 ( 0.000 -14.074 1.373) 14.141 15.693 ( 0.000 -21.065 -0.456) 21.070 15.693 ( 0.000 -21.065 0.456) 21.070 ======================= Grid point 182 (59/72) ======================= q-point: ( 0.20 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 4.528 11.787 -2.907) 12.957 1.591 ( 4.528 11.787 2.907) 12.957 1.850 ( 0.759 15.388 -5.274) 16.284 1.850 ( 0.759 15.388 5.274) 16.284 2.097 ( -4.617 4.117 -2.463) 6.658 2.097 ( -4.617 4.117 2.463) 6.658 2.348 ( 1.364 3.465 -6.575) 7.556 2.348 ( 1.364 3.465 6.575) 7.556 2.487 ( 8.125 4.944 -3.662) 10.192 2.487 ( 8.125 4.944 3.662) 10.192 2.728 ( 0.797 15.261 -3.986) 15.793 2.728 ( 0.797 15.261 3.986) 15.793 2.897 ( -2.333 18.160 -3.783) 18.696 2.897 ( -2.333 18.160 3.783) 18.696 3.033 ( -1.434 8.135 -2.811) 8.725 3.033 ( -1.434 8.135 2.811) 8.725 3.198 ( -7.022 10.096 -4.301) 13.028 3.198 ( -7.022 10.096 4.301) 13.028 3.385 ( -4.934 0.231 -9.856) 11.024 3.385 ( -4.934 0.231 9.856) 11.024 3.644 ( 4.820 15.249 -2.948) 16.262 3.644 ( 4.820 15.249 2.948) 16.262 3.851 ( 6.852 26.971 -9.123) 29.285 3.851 ( 6.852 26.971 9.123) 29.285 4.025 ( -4.093 21.508 -8.328) 23.424 4.025 ( -4.093 21.508 8.328) 23.424 4.243 ( -1.131 20.423 -0.690) 20.466 4.243 ( -1.131 20.423 0.690) 20.466 4.433 ( -1.095 -4.936 -4.600) 6.835 4.433 ( -1.095 -4.936 4.600) 6.835 4.602 ( -4.422 0.874 -1.458) 4.737 4.602 ( -4.422 0.874 1.458) 4.737 4.754 ( -1.635 14.154 -5.016) 15.106 4.754 ( -1.635 14.154 5.016) 15.106 5.231 ( 6.271 3.402 -2.019) 7.415 5.231 ( 6.271 3.402 2.019) 7.415 5.381 ( -0.443 3.154 -3.221) 4.530 5.381 ( -0.443 3.154 3.221) 4.530 5.538 ( -1.815 -3.285 -5.016) 6.265 5.538 ( -1.815 -3.285 5.016) 6.265 6.919 ( 4.273 -2.920 -5.153) 7.303 6.919 ( 4.273 -2.920 5.153) 7.303 7.022 ( 2.235 -1.700 -7.330) 7.850 7.022 ( 2.235 -1.700 7.330) 7.850 7.423 ( 0.948 3.419 -0.602) 3.599 7.423 ( 0.948 3.419 0.602) 3.599 7.598 ( -2.653 2.733 -1.037) 3.948 7.598 ( -2.653 2.733 1.037) 3.948 8.270 ( 4.242 -1.151 -1.221) 4.562 8.270 ( 4.242 -1.151 1.221) 4.562 8.473 ( 0.386 4.269 -3.488) 5.526 8.473 ( 0.386 4.269 3.488) 5.526 8.690 ( 5.381 3.772 -3.510) 7.450 8.690 ( 5.381 3.772 3.510) 7.450 8.796 ( 7.225 -8.733 -5.083) 12.422 8.796 ( 7.225 -8.733 5.083) 12.422 9.255 ( -3.973 12.807 -5.472) 14.483 9.255 ( -3.973 12.807 5.472) 14.483 9.568 ( -5.980 -5.929 -6.543) 10.665 9.568 ( -5.980 -5.929 6.543) 10.665 9.945 ( -7.491 2.036 -3.191) 8.393 9.945 ( -7.491 2.036 3.191) 8.393 10.326 ( 2.132 8.785 -0.938) 9.088 10.326 ( 2.132 8.785 0.938) 9.088 10.796 ( -1.441 -0.011 -1.451) 2.045 10.796 ( -1.441 -0.011 1.451) 2.045 10.967 ( 2.616 -7.374 -8.041) 11.219 10.967 ( 2.616 -7.374 8.041) 11.219 11.489 ( 1.908 2.811 -7.330) 8.079 11.489 ( 1.908 2.811 7.330) 8.079 11.779 ( -4.505 -6.959 -2.079) 8.547 11.779 ( -4.505 -6.959 2.079) 8.547 11.984 ( -5.505 -8.847 -7.008) 12.557 11.984 ( -5.505 -8.847 7.008) 12.557 12.161 ( 1.260 -16.606 -3.592) 17.037 12.161 ( 1.260 -16.606 3.592) 17.037 14.628 ( 2.706 -2.724 -2.137) 4.394 14.628 ( 2.706 -2.724 2.137) 4.394 15.025 ( 2.043 -2.554 -7.115) 7.831 15.025 ( 2.043 -2.554 7.115) 7.831 15.496 ( -2.622 -14.172 -2.551) 14.636 15.496 ( -2.622 -14.172 2.551) 14.636 15.688 ( -0.189 -19.868 -0.737) 19.883 15.688 ( -0.189 -19.868 0.737) 19.883 ======================= Grid point 184 (60/72) ======================= q-point: ( 0.40 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 7.891 8.515 -2.761) 11.933 1.718 ( 7.891 8.515 2.761) 11.933 1.850 ( -2.913 9.350 -5.338) 11.153 1.850 ( -2.913 9.350 5.338) 11.153 2.044 ( 1.084 10.756 -5.170) 11.984 2.044 ( 1.084 10.756 5.170) 11.984 2.251 ( -8.110 9.199 -8.397) 14.863 2.251 ( -8.110 9.199 8.397) 14.863 2.691 ( 10.112 2.792 -2.638) 10.817 2.691 ( 10.112 2.792 2.638) 10.817 2.812 ( 6.685 13.362 -4.757) 15.681 2.812 ( 6.685 13.362 4.757) 15.681 2.856 ( -2.360 14.894 -3.890) 15.573 2.856 ( -2.360 14.894 3.890) 15.573 2.955 ( -6.450 7.918 -1.867) 10.382 2.955 ( -6.450 7.918 1.867) 10.382 3.114 ( -1.041 3.260 -3.661) 5.012 3.114 ( -1.041 3.260 3.661) 5.012 3.262 ( -6.377 3.790 -7.034) 10.223 3.262 ( -6.377 3.790 7.034) 10.223 3.739 ( 4.378 20.526 -5.025) 21.581 3.739 ( 4.378 20.526 5.025) 21.581 3.892 ( -3.766 19.457 -4.168) 20.252 3.892 ( -3.766 19.457 4.168) 20.252 4.045 ( 8.050 25.270 -6.784) 27.375 4.045 ( 8.050 25.270 6.784) 27.375 4.194 ( -5.312 23.418 -3.745) 24.304 4.194 ( -5.312 23.418 3.745) 24.304 4.412 ( -1.116 -0.051 -4.435) 4.574 4.412 ( -1.116 -0.051 4.435) 4.574 4.473 ( -4.547 0.516 -0.876) 4.660 4.473 ( -4.547 0.516 0.876) 4.660 4.784 ( 1.811 13.486 -1.471) 13.686 4.784 ( 1.811 13.486 1.471) 13.686 5.309 ( 1.149 7.241 -1.007) 7.400 5.309 ( 1.149 7.241 1.007) 7.400 5.408 ( 3.908 -2.920 -1.602) 5.135 5.408 ( 3.908 -2.920 1.602) 5.135 5.487 ( -3.634 -3.872 -5.537) 7.672 5.487 ( -3.634 -3.872 5.537) 7.672 6.955 ( 0.310 -1.964 -1.240) 2.343 6.955 ( 0.310 -1.964 1.240) 2.343 7.123 ( 6.024 -3.924 -1.562) 7.357 7.123 ( 6.024 -3.924 1.562) 7.357 7.389 ( -4.275 1.855 -3.328) 5.727 7.389 ( -4.275 1.855 3.328) 5.727 7.572 ( 0.456 4.069 -1.893) 4.510 7.572 ( 0.456 4.069 1.893) 4.510 8.368 ( 4.230 3.542 -0.699) 5.561 8.368 ( 4.230 3.542 0.699) 5.561 8.475 ( -0.479 2.372 -1.714) 2.965 8.475 ( -0.479 2.372 1.714) 2.965 8.775 ( 3.696 -1.144 -4.137) 5.665 8.775 ( 3.696 -1.144 4.137) 5.665 8.992 ( 11.031 -2.967 -6.732) 13.260 8.992 ( 11.031 -2.967 6.732) 13.260 9.152 ( -6.514 13.665 -3.984) 15.654 9.152 ( -6.514 13.665 3.984) 15.654 9.441 ( -5.950 -10.603 -2.785) 12.473 9.441 ( -5.950 -10.603 2.785) 12.473 9.786 ( -6.406 0.250 -1.979) 6.710 9.786 ( -6.406 0.250 1.979) 6.710 10.396 ( 3.627 4.519 -0.960) 5.873 10.396 ( 3.627 4.519 0.960) 5.873 10.790 ( 0.644 3.126 -4.357) 5.401 10.790 ( 0.644 3.126 4.357) 5.401 10.949 ( -3.370 2.184 -1.698) 4.360 10.949 ( -3.370 2.184 1.698) 4.360 11.535 ( 2.387 -0.071 -4.474) 5.071 11.535 ( 2.387 -0.071 4.474) 5.071 11.743 ( 1.057 -4.941 -3.218) 5.991 11.743 ( 1.057 -4.941 3.218) 5.991 11.866 ( -5.944 -12.518 -4.407) 14.542 11.866 ( -5.944 -12.518 4.407) 14.542 12.170 ( 0.015 -17.012 -1.164) 17.052 12.170 ( 0.015 -17.012 1.164) 17.052 14.680 ( 1.916 -3.480 -0.875) 4.068 14.680 ( 1.916 -3.480 0.875) 4.068 15.066 ( 1.652 -2.568 -3.364) 4.543 15.066 ( 1.652 -2.568 3.364) 4.543 15.436 ( -2.649 -14.694 -1.739) 15.032 15.436 ( -2.649 -14.694 1.739) 15.032 15.691 ( 0.269 -17.972 -0.455) 17.979 15.691 ( 0.269 -17.972 0.455) 17.979 ======================= Grid point 190 (61/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 0.000 10.644 -1.528) 10.754 1.781 ( 0.000 10.644 1.528) 10.754 2.123 ( 0.000 6.403 -3.085) 7.107 2.123 ( 0.000 6.403 3.085) 7.107 2.185 ( 0.000 4.833 -1.236) 4.989 2.185 ( 0.000 4.833 1.236) 4.989 2.289 ( 0.000 1.896 -3.022) 3.567 2.289 ( 0.000 1.896 3.022) 3.567 2.633 ( 0.000 11.269 -4.259) 12.047 2.633 ( 0.000 11.269 4.259) 12.047 2.997 ( 0.000 7.906 -8.533) 11.632 2.997 ( 0.000 7.906 8.533) 11.632 3.058 ( 0.000 3.583 -10.292) 10.898 3.058 ( 0.000 3.583 10.292) 10.898 3.323 ( 0.000 13.131 -2.545) 13.375 3.323 ( 0.000 13.131 2.545) 13.375 3.448 ( 0.000 5.148 -11.047) 12.188 3.448 ( 0.000 5.148 11.047) 12.188 3.563 ( 0.000 0.426 -8.623) 8.633 3.563 ( 0.000 0.426 8.623) 8.633 3.596 ( 0.000 7.319 -6.727) 9.941 3.596 ( 0.000 7.319 6.727) 9.941 4.246 ( 0.000 -2.610 -12.814) 13.077 4.246 ( 0.000 -2.610 12.814) 13.077 4.278 ( 0.000 -1.302 -1.543) 2.019 4.278 ( 0.000 -1.302 1.543) 2.019 4.376 ( 0.000 18.043 -4.120) 18.508 4.376 ( 0.000 18.043 4.120) 18.508 4.679 ( 0.000 12.325 -0.781) 12.349 4.679 ( 0.000 12.325 0.781) 12.349 4.788 ( 0.000 24.582 -1.765) 24.645 4.788 ( 0.000 24.582 1.765) 24.645 5.021 ( 0.000 1.413 -8.206) 8.327 5.021 ( 0.000 1.413 8.206) 8.327 5.287 ( 0.000 15.352 -6.219) 16.564 5.287 ( 0.000 15.352 6.219) 16.564 5.532 ( 0.000 6.217 -4.334) 7.578 5.532 ( 0.000 6.217 4.334) 7.578 5.613 ( 0.000 12.334 -0.500) 12.344 5.613 ( 0.000 12.334 0.500) 12.344 6.842 ( 0.000 0.644 -5.026) 5.067 6.842 ( 0.000 0.644 5.026) 5.067 6.965 ( 0.000 -2.807 -8.216) 8.682 6.965 ( 0.000 -2.807 8.216) 8.682 7.473 ( 0.000 2.623 -0.445) 2.660 7.473 ( 0.000 2.623 0.445) 2.660 7.646 ( 0.000 -0.304 -1.644) 1.672 7.646 ( 0.000 -0.304 1.644) 1.672 8.171 ( 0.000 -3.253 -4.346) 5.428 8.171 ( 0.000 -3.253 4.346) 5.428 8.409 ( 0.000 -6.150 -11.901) 13.396 8.409 ( 0.000 -6.150 11.901) 13.396 8.544 ( 0.000 -4.874 -2.601) 5.524 8.544 ( 0.000 -4.874 2.601) 5.525 8.732 ( 0.000 2.475 -2.133) 3.267 8.732 ( 0.000 2.475 2.133) 3.267 9.520 ( 0.000 8.478 -6.452) 10.654 9.520 ( 0.000 8.478 6.452) 10.654 9.624 ( 0.000 0.527 -6.812) 6.832 9.624 ( 0.000 0.527 6.812) 6.832 10.051 ( 0.000 -0.645 -3.307) 3.369 10.051 ( 0.000 -0.645 3.307) 3.369 10.361 ( 0.000 -9.146 -13.255) 16.104 10.361 ( 0.000 -9.146 13.255) 16.104 10.701 ( 0.000 -3.615 -0.504) 3.650 10.701 ( 0.000 -3.615 0.504) 3.650 10.894 ( 0.000 6.620 -1.057) 6.703 10.894 ( 0.000 6.620 1.057) 6.703 11.498 ( 0.000 -2.067 -0.817) 2.223 11.498 ( 0.000 -2.067 0.817) 2.223 11.628 ( 0.000 -16.346 -7.489) 17.980 11.628 ( 0.000 -16.346 7.489) 17.980 11.788 ( 0.000 -9.284 -2.028) 9.503 11.788 ( 0.000 -9.284 2.028) 9.503 12.017 ( 0.000 -0.588 -2.219) 2.296 12.017 ( 0.000 -0.588 2.219) 2.296 14.543 ( 0.000 -2.993 -4.743) 5.608 14.543 ( 0.000 -2.993 4.743) 5.608 14.942 ( 0.000 -4.039 -7.923) 8.893 14.942 ( 0.000 -4.039 7.923) 8.893 15.259 ( 0.000 -16.087 -1.459) 16.153 15.259 ( 0.000 -16.087 1.459) 16.153 15.340 ( 0.000 -9.979 -3.685) 10.638 15.340 ( 0.000 -9.979 3.685) 10.638 ======================= Grid point 192 (62/72) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( 2.735 9.951 -0.978) 10.366 1.808 ( 2.735 9.951 0.978) 10.366 2.082 ( -3.181 6.170 -4.119) 8.072 2.082 ( -3.181 6.170 4.119) 8.072 2.193 ( 0.982 6.862 -1.828) 7.169 2.193 ( 0.982 6.862 1.828) 7.169 2.371 ( 5.763 0.294 -5.259) 7.807 2.371 ( 5.763 0.294 5.259) 7.807 2.648 ( 1.281 10.205 -3.955) 11.020 2.648 ( 1.281 10.205 3.955) 11.020 2.915 ( -1.908 4.919 -10.638) 11.875 2.915 ( -1.908 4.919 10.638) 11.875 3.126 ( -1.372 4.211 -6.559) 7.915 3.126 ( -1.372 4.211 6.559) 7.915 3.231 ( -4.172 12.362 -3.097) 13.410 3.231 ( -4.172 12.362 3.097) 13.410 3.375 ( -6.667 4.829 -9.002) 12.199 3.375 ( -6.667 4.829 9.002) 12.199 3.481 ( -2.612 12.036 -6.237) 13.806 3.481 ( -2.612 12.036 6.237) 13.806 3.774 ( 10.146 1.336 -3.254) 10.738 3.774 ( 10.146 1.336 3.254) 10.738 4.197 ( -5.586 2.984 -6.397) 9.002 4.197 ( -5.586 2.984 6.397) 9.002 4.251 ( -0.154 -6.048 -4.014) 7.261 4.251 ( -0.154 -6.048 4.014) 7.261 4.430 ( 2.963 13.234 -2.795) 13.846 4.430 ( 2.963 13.234 2.795) 13.846 4.645 ( -1.447 17.389 -1.673) 17.529 4.645 ( -1.447 17.389 1.673) 17.529 4.781 ( -1.778 21.047 -2.406) 21.259 4.781 ( -1.778 21.047 2.406) 21.259 5.082 ( 5.679 7.153 -7.084) 11.559 5.082 ( 5.679 7.153 7.084) 11.559 5.289 ( 0.004 11.298 -5.280) 12.471 5.289 ( 0.004 11.298 5.280) 12.471 5.520 ( -1.071 6.472 -3.618) 7.491 5.520 ( -1.071 6.472 3.618) 7.491 5.601 ( -1.216 13.151 -0.632) 13.222 5.601 ( -1.216 13.151 0.632) 13.222 6.875 ( 2.550 -1.259 -4.728) 5.517 6.875 ( 2.550 -1.259 4.728) 5.517 6.982 ( 2.205 -2.167 -6.444) 7.147 6.982 ( 2.205 -2.167 6.444) 7.147 7.484 ( 0.101 2.919 -2.155) 3.630 7.484 ( 0.101 2.919 2.155) 3.630 7.628 ( -1.135 0.676 -1.755) 2.196 7.628 ( -1.135 0.676 1.755) 2.196 8.193 ( 4.004 -4.445 -4.724) 7.623 8.193 ( 4.004 -4.445 4.724) 7.623 8.488 ( 2.735 -2.729 -5.029) 6.342 8.488 ( 2.735 -2.729 5.029) 6.342 8.590 ( 6.525 -9.486 -4.187) 12.252 8.590 ( 6.525 -9.486 4.187) 12.252 8.771 ( 5.528 4.465 -1.877) 7.350 8.771 ( 5.528 4.465 1.877) 7.350 9.433 ( -10.080 -2.882 -2.038) 10.680 9.433 ( -10.080 -2.882 2.038) 10.680 9.539 ( -6.476 6.423 -1.460) 9.237 9.539 ( -6.476 6.423 1.460) 9.237 9.974 ( -6.744 2.327 -3.733) 8.052 9.974 ( -6.744 2.327 3.733) 8.052 10.418 ( 3.638 -3.148 -8.189) 9.498 10.418 ( 3.638 -3.148 8.189) 9.498 10.747 ( 4.792 -7.557 -3.267) 9.526 10.747 ( 4.792 -7.557 3.267) 9.526 10.905 ( 1.641 5.963 -3.634) 7.173 10.905 ( 1.641 5.963 3.634) 7.173 11.524 ( 0.560 -7.968 -3.158) 8.589 11.524 ( 0.560 -7.968 3.158) 8.589 11.564 ( -4.351 -7.733 -5.986) 10.704 11.564 ( -4.351 -7.733 5.986) 10.704 11.764 ( -2.771 -9.496 -5.030) 11.098 11.764 ( -2.771 -9.496 5.030) 11.098 11.991 ( -2.121 -2.207 -1.831) 3.567 11.991 ( -2.121 -2.207 1.831) 3.567 14.562 ( 1.712 -3.707 -3.845) 5.609 14.562 ( 1.712 -3.707 3.845) 5.609 14.951 ( 1.126 -4.953 -6.260) 8.061 14.951 ( 1.126 -4.953 6.260) 8.061 15.247 ( -1.994 -13.208 -1.971) 13.503 15.247 ( -1.994 -13.208 1.971) 13.503 15.348 ( 1.378 -11.249 -3.373) 11.825 15.348 ( 1.378 -11.249 3.373) 11.825 ======================= Grid point 194 (63/72) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.878 ( 4.100 7.515 -0.568) 8.579 1.878 ( 4.100 7.515 0.568) 8.579 2.008 ( -4.165 6.579 -2.423) 8.155 2.008 ( -4.165 6.579 2.423) 8.155 2.249 ( 4.816 8.869 -4.795) 11.174 2.249 ( 4.816 8.869 4.795) 11.174 2.381 ( -4.788 3.666 -8.510) 10.430 2.381 ( -4.788 3.666 8.510) 10.430 2.734 ( 8.648 3.978 -1.897) 9.706 2.734 ( 8.648 3.978 1.897) 9.706 2.946 ( -9.775 3.789 -2.124) 10.697 2.946 ( -9.775 3.789 2.124) 10.697 2.995 ( 6.917 2.799 -6.573) 9.944 2.995 ( 6.917 2.799 6.573) 9.944 3.198 ( -8.897 6.458 -5.482) 12.284 3.198 ( -8.897 6.458 5.482) 12.284 3.278 ( 1.474 15.713 -3.041) 16.072 3.278 ( 1.474 15.713 3.041) 16.072 3.436 ( -1.915 12.949 -3.124) 13.458 3.436 ( -1.915 12.949 3.124) 13.458 3.943 ( 7.414 2.007 -4.214) 8.761 3.943 ( 7.414 2.007 4.214) 8.761 4.082 ( -6.063 1.623 -7.210) 9.559 4.082 ( -6.063 1.623 7.210) 9.559 4.256 ( 0.360 -5.895 -2.141) 6.282 4.256 ( 0.360 -5.895 2.141) 6.282 4.452 ( -0.073 6.025 -1.595) 6.233 4.452 ( -0.073 6.025 1.595) 6.233 4.661 ( 2.749 23.195 -5.093) 23.906 4.661 ( 2.749 23.195 5.093) 23.906 4.726 ( -3.469 23.202 -4.707) 23.928 4.726 ( -3.469 23.202 4.707) 23.928 5.188 ( 4.235 17.269 -4.936) 18.454 5.188 ( 4.235 17.269 4.936) 18.454 5.280 ( -0.968 -0.361 -3.936) 4.069 5.280 ( -0.968 -0.361 3.936) 4.069 5.505 ( -0.344 6.197 -1.685) 6.431 5.505 ( -0.344 6.197 1.685) 6.431 5.575 ( -1.188 15.596 -0.431) 15.647 5.575 ( -1.188 15.596 0.431) 15.647 6.904 ( 0.530 -3.027 -1.338) 3.352 6.904 ( 0.530 -3.027 1.338) 3.352 7.047 ( 3.242 -3.278 -1.265) 4.781 7.047 ( 3.242 -3.278 1.265) 4.781 7.450 ( -2.460 4.659 -3.834) 6.516 7.450 ( -2.460 4.659 3.834) 6.516 7.628 ( 0.605 1.943 -2.986) 3.614 7.628 ( 0.605 1.943 2.986) 3.614 8.320 ( 7.425 -6.474 -2.821) 10.247 8.320 ( 7.425 -6.474 2.821) 10.247 8.487 ( -2.042 -1.184 -1.754) 2.941 8.487 ( -2.042 -1.184 1.754) 2.941 8.665 ( 0.911 -7.496 -1.085) 7.629 8.665 ( 0.911 -7.496 1.085) 7.629 9.002 ( 16.052 3.865 -4.497) 17.112 9.002 ( 16.052 3.865 4.497) 17.112 9.227 ( -8.399 -10.645 -1.870) 13.688 9.227 ( -8.399 -10.645 1.870) 13.688 9.369 ( -11.748 3.993 -3.721) 12.954 9.369 ( -11.748 3.993 3.721) 12.954 9.857 ( -3.880 8.374 -1.969) 9.437 9.857 ( -3.880 8.374 1.969) 9.437 10.463 ( 1.175 0.448 -2.409) 2.717 10.463 ( 1.175 0.448 2.409) 2.717 10.831 ( 2.545 -3.660 -2.925) 5.332 10.831 ( 2.545 -3.660 2.925) 5.332 10.967 ( 3.893 0.244 -2.342) 4.550 10.967 ( 3.893 0.244 2.342) 4.550 11.414 ( -5.726 -11.217 -1.607) 12.696 11.414 ( -5.726 -11.217 1.607) 12.696 11.599 ( 3.141 -5.867 -6.210) 9.103 11.599 ( 3.141 -5.867 6.210) 9.103 11.691 ( -4.078 -5.391 -6.746) 9.550 11.691 ( -4.078 -5.391 6.746) 9.550 11.960 ( -0.839 -4.453 -0.623) 4.574 11.960 ( -0.839 -4.453 0.623) 4.574 14.592 ( 1.036 -5.020 -1.475) 5.333 14.592 ( 1.036 -5.020 1.475) 5.333 14.983 ( 1.698 -6.429 -2.559) 7.125 14.983 ( 1.698 -6.429 2.559) 7.125 15.193 ( -2.566 -9.644 -0.187) 9.981 15.193 ( -2.566 -9.644 0.187) 9.981 15.379 ( 1.177 -12.064 -1.028) 12.165 15.379 ( 1.177 -12.064 1.028) 12.165 ======================= Grid point 200 (64/72) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 0.000 7.682 -0.622) 7.707 1.963 ( 0.000 7.682 0.622) 7.707 2.153 ( 0.000 0.196 -0.471) 0.510 2.153 ( 0.000 0.196 0.471) 0.510 2.257 ( 0.000 1.901 -3.019) 3.568 2.257 ( 0.000 1.901 3.019) 3.568 2.383 ( 0.000 4.563 -1.219) 4.723 2.383 ( 0.000 4.563 1.219) 4.723 2.840 ( 0.000 9.343 -4.990) 10.592 2.840 ( 0.000 9.343 4.990) 10.592 3.099 ( 0.000 0.911 -10.663) 10.702 3.099 ( 0.000 0.911 10.663) 10.702 3.118 ( 0.000 5.792 -8.649) 10.409 3.118 ( 0.000 5.792 8.649) 10.409 3.426 ( 0.000 -1.514 -5.071) 5.292 3.426 ( 0.000 -1.514 5.071) 5.292 3.513 ( 0.000 -2.380 -1.889) 3.039 3.513 ( 0.000 -2.380 1.889) 3.039 3.600 ( 0.000 7.631 -1.318) 7.744 3.600 ( 0.000 7.631 1.318) 7.744 3.779 ( 0.000 8.941 -2.502) 9.285 3.779 ( 0.000 8.941 2.502) 9.285 4.150 ( 0.000 -3.565 -8.343) 9.073 4.150 ( 0.000 -3.565 8.343) 9.073 4.230 ( 0.000 -2.892 -3.632) 4.642 4.230 ( 0.000 -2.892 3.632) 4.642 4.507 ( 0.000 -0.033 -4.746) 4.746 4.507 ( 0.000 -0.033 4.746) 4.746 4.910 ( 0.000 -2.949 -4.295) 5.210 4.910 ( 0.000 -2.949 4.295) 5.210 5.117 ( 0.000 19.344 -4.601) 19.883 5.117 ( 0.000 19.344 4.601) 19.883 5.204 ( 0.000 14.359 -0.868) 14.385 5.204 ( 0.000 14.359 0.868) 14.385 5.520 ( 0.000 7.381 -1.558) 7.543 5.520 ( 0.000 7.381 1.558) 7.543 5.769 ( 0.000 17.640 -2.261) 17.784 5.769 ( 0.000 17.640 2.261) 17.784 5.916 ( 0.000 15.210 -1.133) 15.252 5.916 ( 0.000 15.210 1.133) 15.252 6.888 ( 0.000 3.000 -3.776) 4.823 6.888 ( 0.000 3.000 3.776) 4.823 6.925 ( 0.000 0.091 -6.037) 6.038 6.925 ( 0.000 0.091 6.037) 6.038 7.484 ( 0.000 -1.894 -1.613) 2.488 7.484 ( 0.000 -1.894 1.613) 2.488 7.637 ( 0.000 -0.297 -1.845) 1.869 7.637 ( 0.000 -0.297 1.845) 1.869 8.127 ( 0.000 -1.434 -4.369) 4.598 8.127 ( 0.000 -1.434 4.369) 4.598 8.351 ( 0.000 1.461 -8.315) 8.443 8.351 ( 0.000 1.461 8.315) 8.443 8.438 ( 0.000 -4.595 -2.570) 5.264 8.438 ( 0.000 -4.595 2.570) 5.264 8.820 ( 0.000 6.292 -3.808) 7.354 8.820 ( 0.000 6.292 3.808) 7.354 9.546 ( 0.000 -8.566 -12.634) 15.264 9.546 ( 0.000 -8.566 12.634) 15.264 9.588 ( 0.000 -3.999 -5.194) 6.556 9.588 ( 0.000 -3.999 5.194) 6.556 9.914 ( 0.000 -11.719 -0.872) 11.751 9.914 ( 0.000 -11.719 0.872) 11.751 10.238 ( 0.000 2.580 -6.736) 7.214 10.238 ( 0.000 2.580 6.736) 7.214 10.675 ( 0.000 -3.332 -3.122) 4.566 10.675 ( 0.000 -3.332 3.122) 4.566 11.014 ( 0.000 -4.194 -5.350) 6.798 11.014 ( 0.000 -4.194 5.350) 6.798 11.158 ( 0.000 -10.724 -1.473) 10.825 11.158 ( 0.000 -10.724 1.473) 10.825 11.550 ( 0.000 -2.294 -7.245) 7.599 11.550 ( 0.000 -2.294 7.245) 7.599 11.710 ( 0.000 0.537 -3.113) 3.159 11.710 ( 0.000 0.537 3.113) 3.159 12.017 ( 0.000 0.238 -3.730) 3.738 12.017 ( 0.000 0.238 3.730) 3.738 14.488 ( 0.000 -2.576 -6.336) 6.840 14.488 ( 0.000 -2.576 6.336) 6.840 14.867 ( 0.000 -2.959 -5.905) 6.605 14.867 ( 0.000 -2.959 5.905) 6.605 14.942 ( 0.000 -14.020 -1.429) 14.093 14.942 ( 0.000 -14.020 1.429) 14.093 15.255 ( 0.000 -1.306 -2.736) 3.032 15.255 ( 0.000 -1.306 2.736) 3.032 ======================= Grid point 202 (65/72) ======================= q-point: ( 0.20 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 1.423 7.293 -0.323) 7.438 1.978 ( 1.423 7.293 0.323) 7.438 2.137 ( -1.244 1.213 -1.060) 2.035 2.137 ( -1.244 1.213 1.060) 2.035 2.299 ( 3.189 2.496 -3.958) 5.663 2.299 ( 3.189 2.496 3.958) 5.663 2.392 ( 1.182 1.778 -1.770) 2.774 2.392 ( 1.182 1.778 1.770) 2.774 2.848 ( -0.495 9.147 -2.752) 9.565 2.848 ( -0.495 9.147 2.752) 9.565 2.992 ( -1.429 3.840 -8.681) 9.599 2.992 ( -1.429 3.840 8.681) 9.599 3.192 ( -3.164 3.906 -6.696) 8.373 3.192 ( -3.164 3.906 6.696) 8.373 3.387 ( -3.474 2.892 -2.488) 5.160 3.387 ( -3.474 2.892 2.488) 5.160 3.439 ( 0.626 1.074 -9.705) 9.785 3.439 ( 0.626 1.074 9.705) 9.785 3.705 ( 1.475 7.736 -4.630) 9.135 3.705 ( 1.475 7.736 4.630) 9.135 3.789 ( 4.530 2.420 -4.516) 6.839 3.789 ( 4.530 2.420 4.516) 6.839 4.146 ( -0.911 -3.766 -7.552) 8.488 4.146 ( -0.911 -3.766 7.552) 8.488 4.179 ( -3.994 -1.190 -3.323) 5.331 4.179 ( -3.994 -1.190 3.323) 5.331 4.512 ( -0.032 -0.554 -4.624) 4.657 4.512 ( -0.032 -0.554 4.624) 4.657 4.921 ( 0.919 -2.131 -3.339) 4.066 4.921 ( 0.919 -2.131 3.339) 4.066 5.081 ( -1.671 15.377 -3.760) 15.918 5.081 ( -1.671 15.377 3.760) 15.918 5.274 ( 4.854 16.330 -2.119) 17.168 5.274 ( 4.854 16.330 2.119) 17.168 5.512 ( -0.794 7.921 -1.554) 8.111 5.512 ( -0.794 7.921 1.554) 8.111 5.776 ( 0.677 18.395 -1.884) 18.504 5.776 ( 0.677 18.395 1.884) 18.504 5.912 ( -0.479 15.403 -0.799) 15.432 5.912 ( -0.479 15.403 0.799) 15.432 6.865 ( -1.284 -0.058 -0.477) 1.371 6.865 ( -1.284 -0.058 0.477) 1.371 6.963 ( 2.806 0.933 -1.907) 3.519 6.963 ( 2.806 0.933 1.907) 3.519 7.527 ( 2.892 0.671 -0.925) 3.109 7.527 ( 2.892 0.671 0.925) 3.109 7.641 ( 1.338 1.242 -0.764) 1.979 7.641 ( 1.338 1.242 0.764) 1.979 8.127 ( 0.567 -2.299 -6.004) 6.454 8.127 ( 0.567 -2.299 6.004) 6.454 8.412 ( 4.264 -4.627 -6.826) 9.283 8.412 ( 4.264 -4.627 6.826) 9.283 8.459 ( 2.984 -2.286 -2.028) 4.271 8.459 ( 2.984 -2.286 2.028) 4.271 8.876 ( 6.212 6.231 -3.087) 9.324 8.876 ( 6.212 6.231 3.087) 9.324 9.282 ( -16.863 -11.013 -3.145) 20.385 9.282 ( -16.863 -11.013 3.145) 20.385 9.609 ( -6.072 0.241 -3.972) 7.260 9.609 ( -6.072 0.241 3.972) 7.260 10.002 ( 6.430 -5.648 -1.569) 8.701 10.002 ( 6.430 -5.648 1.569) 8.701 10.253 ( 2.306 -3.585 -4.722) 6.361 10.253 ( 2.306 -3.585 4.722) 6.361 10.649 ( -1.979 -6.117 -0.334) 6.438 10.649 ( -1.979 -6.117 0.334) 6.438 10.961 ( -4.262 -8.340 -7.624) 12.077 10.961 ( -4.262 -8.340 7.624) 12.077 11.222 ( 5.095 -4.139 -4.420) 7.913 11.222 ( 5.095 -4.139 4.420) 7.913 11.553 ( 0.126 -1.273 -6.743) 6.864 11.553 ( 0.126 -1.273 6.743) 6.864 11.701 ( -1.020 0.815 -4.053) 4.258 11.701 ( -1.020 0.815 4.053) 4.258 11.966 ( -4.644 -0.875 -4.437) 6.482 11.966 ( -4.644 -0.875 4.437) 6.482 14.491 ( 0.343 -3.328 -4.809) 5.858 14.491 ( 0.343 -3.328 4.809) 5.858 14.835 ( -1.961 -7.216 -2.624) 7.925 14.835 ( -1.961 -7.216 2.624) 7.925 14.998 ( 4.180 -8.827 -5.667) 11.291 14.998 ( 4.180 -8.827 5.667) 11.291 15.250 ( -0.490 -1.595 -3.182) 3.593 15.250 ( -0.490 -1.595 3.182) 3.593 ======================= Grid point 204 (66/72) ======================= q-point: ( 0.40 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 1.291 5.565 -0.409) 5.728 2.007 ( 1.291 5.565 0.409) 5.728 2.111 ( -1.220 3.974 -0.832) 4.240 2.111 ( -1.220 3.974 0.832) 4.240 2.354 ( 2.600 1.521 -4.295) 5.246 2.354 ( 2.600 1.521 4.295) 5.246 2.408 ( -0.462 0.150 -5.023) 5.047 2.408 ( -0.462 0.150 5.023) 5.047 2.849 ( 2.395 6.389 -2.176) 7.162 2.849 ( 2.395 6.389 2.176) 7.162 3.007 ( -4.039 4.038 -5.929) 8.232 3.007 ( -4.039 4.038 5.929) 8.232 3.106 ( 2.487 8.116 -6.094) 10.449 3.106 ( 2.487 8.116 6.094) 10.449 3.279 ( -6.804 2.056 -4.413) 8.366 3.279 ( -6.804 2.056 4.413) 8.366 3.525 ( 4.841 7.339 -5.353) 10.293 3.525 ( 4.841 7.339 5.353) 10.293 3.662 ( -3.153 8.294 -4.007) 9.736 3.662 ( -3.153 8.294 4.007) 9.736 3.923 ( 7.350 -2.379 -2.189) 8.030 3.923 ( 7.350 -2.379 2.189) 8.030 4.057 ( -6.445 -2.247 -3.630) 7.731 4.057 ( -6.445 -2.247 3.630) 7.731 4.163 ( 0.340 -1.357 -2.379) 2.760 4.163 ( 0.340 -1.357 2.379) 2.760 4.501 ( -0.697 -0.259 -2.233) 2.354 4.501 ( -0.697 -0.259 2.233) 2.354 4.938 ( 0.666 -1.270 -1.153) 1.840 4.938 ( 0.666 -1.270 1.153) 1.840 5.066 ( -0.271 12.294 -1.400) 12.376 5.066 ( -0.271 12.294 1.400) 12.376 5.346 ( 2.207 16.594 -1.002) 16.770 5.346 ( 2.207 16.594 1.002) 16.770 5.497 ( -0.533 8.585 -0.808) 8.640 5.497 ( -0.533 8.585 0.808) 8.640 5.790 ( 0.602 19.712 -0.778) 19.737 5.790 ( 0.602 19.712 0.778) 19.737 5.901 ( -0.487 15.605 -0.201) 15.614 5.901 ( -0.487 15.605 0.201) 15.614 6.850 ( -0.348 -1.916 -0.044) 1.948 6.850 ( -0.348 -1.916 0.044) 1.948 7.008 ( 1.437 -0.799 -0.264) 1.665 7.008 ( 1.437 -0.799 0.264) 1.665 7.567 ( 1.715 6.570 -3.405) 7.596 7.567 ( 1.715 6.570 3.405) 7.596 7.663 ( -0.264 2.288 -2.995) 3.778 7.663 ( -0.264 2.288 2.995) 3.778 8.187 ( 4.888 -5.834 -3.798) 8.506 8.187 ( 4.888 -5.834 3.798) 8.506 8.448 ( 0.338 -3.542 -4.033) 5.378 8.448 ( 0.338 -3.542 4.033) 5.378 8.524 ( 1.570 -5.641 -2.454) 6.349 8.524 ( 1.570 -5.641 2.454) 6.349 8.979 ( -6.790 -10.113 -2.924) 12.527 8.979 ( -6.790 -10.113 2.924) 12.527 9.097 ( 10.861 -0.003 -3.403) 11.381 9.097 ( 10.861 -0.003 3.403) 11.381 9.401 ( -14.233 3.358 -4.910) 15.426 9.401 ( -14.233 3.358 4.910) 15.426 10.068 ( 0.892 10.458 -1.189) 10.563 10.068 ( 0.892 10.458 1.189) 10.563 10.330 ( 4.001 -14.238 -0.781) 14.810 10.330 ( 4.001 -14.238 0.781) 14.810 10.624 ( -0.561 -14.612 -1.784) 14.731 10.624 ( -0.561 -14.612 1.784) 14.731 10.880 ( -3.246 -9.211 -3.941) 10.531 10.880 ( -3.246 -9.211 3.941) 10.531 11.319 ( 4.338 3.240 -3.506) 6.450 11.319 ( 4.338 3.240 3.506) 6.450 11.534 ( -2.164 0.554 -2.743) 3.538 11.534 ( -2.164 0.554 2.743) 3.538 11.681 ( -0.605 1.128 -3.304) 3.543 11.681 ( -0.605 1.128 3.304) 3.543 11.889 ( -2.446 -3.771 -2.725) 5.256 11.889 ( -2.446 -3.771 2.725) 5.256 14.499 ( 0.342 -4.001 -1.750) 4.380 14.499 ( 0.342 -4.001 1.750) 4.380 14.808 ( -0.822 -10.523 -0.610) 10.572 14.808 ( -0.822 -10.523 0.610) 10.572 15.064 ( 2.190 -3.158 -3.237) 5.024 15.064 ( 2.190 -3.158 3.237) 5.024 15.239 ( -0.459 -3.455 -2.050) 4.044 15.239 ( -0.459 -3.455 2.050) 4.044 ======================= Grid point 210 (67/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.079 ( 0.000 4.062 -0.745) 4.129 2.079 ( 0.000 4.062 0.745) 4.129 2.154 ( 0.000 -0.001 -0.374) 0.374 2.154 ( 0.000 -0.001 0.374) 0.374 2.302 ( 0.000 2.817 -0.107) 2.819 2.302 ( 0.000 2.817 0.107) 2.819 2.418 ( 0.000 -0.660 -1.313) 1.469 2.418 ( 0.000 -0.660 1.313) 1.469 2.991 ( 0.000 5.936 -3.567) 6.926 2.991 ( 0.000 5.936 3.567) 6.926 3.100 ( 0.000 -0.192 -3.251) 3.256 3.100 ( 0.000 -0.192 3.251) 3.256 3.228 ( 0.000 3.844 -1.250) 4.042 3.228 ( 0.000 3.844 1.250) 4.042 3.352 ( 0.000 -5.024 -2.499) 5.611 3.352 ( 0.000 -5.024 2.499) 5.611 3.473 ( 0.000 0.264 -1.265) 1.293 3.473 ( 0.000 0.264 1.265) 1.293 3.709 ( 0.000 2.139 -0.712) 2.254 3.709 ( 0.000 2.139 0.712) 2.254 3.928 ( 0.000 6.482 -0.364) 6.492 3.928 ( 0.000 6.482 0.364) 6.492 4.090 ( 0.000 -1.248 -5.602) 5.739 4.090 ( 0.000 -1.248 5.602) 5.739 4.197 ( 0.000 -2.742 -0.814) 2.861 4.197 ( 0.000 -2.742 0.814) 2.861 4.486 ( 0.000 -0.675 -2.909) 2.986 4.486 ( 0.000 -0.675 2.909) 2.986 4.848 ( 0.000 -1.873 -1.053) 2.149 4.848 ( 0.000 -1.873 1.053) 2.149 5.254 ( 0.000 -1.839 -0.831) 2.018 5.254 ( 0.000 -1.839 0.831) 2.018 5.496 ( 0.000 13.364 -0.591) 13.377 5.496 ( 0.000 13.364 0.591) 13.377 5.703 ( 0.000 8.622 -0.717) 8.652 5.703 ( 0.000 8.622 0.717) 8.652 6.060 ( 0.000 10.504 -0.933) 10.545 6.060 ( 0.000 10.504 0.933) 10.545 6.156 ( 0.000 8.499 -0.731) 8.531 6.156 ( 0.000 8.499 0.731) 8.531 6.905 ( 0.000 0.862 -3.190) 3.305 6.905 ( 0.000 0.862 3.190) 3.305 7.006 ( 0.000 4.713 -2.632) 5.398 7.006 ( 0.000 4.713 2.632) 5.398 7.415 ( 0.000 -4.134 -1.407) 4.367 7.415 ( 0.000 -4.134 1.407) 4.367 7.622 ( 0.000 -1.202 -1.458) 1.890 7.622 ( 0.000 -1.202 1.458) 1.890 8.130 ( 0.000 1.752 -0.009) 1.752 8.130 ( 0.000 1.752 0.009) 1.752 8.341 ( 0.000 -2.391 -5.125) 5.655 8.341 ( 0.000 -2.391 5.125) 5.655 8.500 ( 0.000 9.576 -4.562) 10.607 8.500 ( 0.000 9.576 4.562) 10.607 8.977 ( 0.000 9.342 -4.286) 10.278 8.977 ( 0.000 9.342 4.286) 10.278 9.243 ( 0.000 -17.223 -10.078) 19.954 9.243 ( 0.000 -17.223 10.078) 19.954 9.461 ( 0.000 -8.840 -5.308) 10.312 9.461 ( 0.000 -8.840 5.308) 10.312 9.772 ( 0.000 -3.385 -0.664) 3.450 9.772 ( 0.000 -3.385 0.664) 3.450 10.289 ( 0.000 -4.140 -4.594) 6.184 10.289 ( 0.000 -4.140 4.594) 6.184 10.528 ( 0.000 -4.079 -9.355) 10.206 10.528 ( 0.000 -4.079 9.355) 10.206 10.776 ( 0.000 -8.469 -5.862) 10.300 10.776 ( 0.000 -8.469 5.862) 10.300 11.221 ( 0.000 4.705 -0.595) 4.742 11.221 ( 0.000 4.705 0.595) 4.742 11.481 ( 0.000 -3.340 -6.938) 7.700 11.481 ( 0.000 -3.340 6.938) 7.700 11.759 ( 0.000 2.861 -1.830) 3.396 11.759 ( 0.000 2.861 1.830) 3.396 12.017 ( 0.000 -0.261 -2.294) 2.309 12.017 ( 0.000 -0.261 2.294) 2.309 14.445 ( 0.000 -1.702 -5.388) 5.651 14.445 ( 0.000 -1.702 5.388) 5.651 14.731 ( 0.000 -7.161 -2.526) 7.594 14.731 ( 0.000 -7.161 2.526) 7.594 14.834 ( 0.000 -0.611 -3.174) 3.233 14.834 ( 0.000 -0.611 3.174) 3.233 15.248 ( 0.000 0.179 -1.602) 1.612 15.248 ( 0.000 0.179 1.602) 1.612 ======================= Grid point 212 (68/72) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.092 ( 0.896 4.267 -1.267) 4.540 2.092 ( 0.896 4.267 1.267) 4.540 2.151 ( 0.097 0.338 -1.316) 1.362 2.151 ( 0.097 0.338 1.316) 1.362 2.325 ( 1.876 1.010 -2.116) 3.003 2.325 ( 1.876 1.010 2.116) 3.003 2.407 ( -0.928 -0.605 -0.599) 1.259 2.407 ( -0.928 -0.605 0.599) 1.259 2.988 ( -1.554 5.333 -3.251) 6.436 2.988 ( -1.554 5.333 3.251) 6.436 3.073 ( 0.928 3.978 -2.222) 4.650 3.073 ( 0.928 3.978 2.222) 4.650 3.267 ( -0.129 1.565 -5.298) 5.526 3.267 ( -0.129 1.565 5.298) 5.526 3.357 ( -1.209 -4.474 -5.992) 7.575 3.357 ( -1.209 -4.474 5.992) 7.575 3.452 ( 2.537 3.058 -5.204) 6.548 3.452 ( 2.537 3.058 5.204) 6.548 3.745 ( 1.950 -2.535 -4.117) 5.213 3.745 ( 1.950 -2.535 4.117) 5.213 3.899 ( -2.008 7.213 -1.058) 7.561 3.899 ( -2.008 7.213 1.058) 7.561 4.102 ( -0.487 -0.415 -3.213) 3.276 4.102 ( -0.487 -0.415 3.213) 3.276 4.178 ( -0.563 -1.048 -3.098) 3.319 4.178 ( -0.563 -1.048 3.098) 3.319 4.475 ( -1.220 -1.932 -2.974) 3.751 4.475 ( -1.220 -1.932 2.974) 3.751 4.872 ( 2.275 -0.914 -1.002) 2.649 4.872 ( 2.275 -0.914 1.002) 2.649 5.202 ( -3.989 -1.028 -1.786) 4.490 5.202 ( -3.989 -1.028 1.786) 4.490 5.559 ( 4.996 11.732 -1.301) 12.818 5.559 ( 4.996 11.732 1.301) 12.818 5.702 ( -0.167 8.917 -1.096) 8.986 5.702 ( -0.167 8.917 1.096) 8.986 6.074 ( 1.384 10.596 -0.914) 10.725 6.074 ( 1.384 10.596 0.914) 10.725 6.156 ( -0.135 8.732 -0.458) 8.745 6.156 ( -0.135 8.732 0.458) 8.745 6.879 ( -2.125 1.730 -2.143) 3.479 6.879 ( -2.125 1.730 2.143) 3.479 6.996 ( -0.596 1.030 -1.747) 2.114 6.996 ( -0.596 1.030 1.747) 2.114 7.517 ( 8.699 -0.564 -0.211) 8.720 7.517 ( 8.699 -0.564 0.211) 8.720 7.665 ( 4.723 0.131 -1.265) 4.891 7.665 ( 4.723 0.131 1.265) 4.891 8.103 ( -2.450 0.395 -2.930) 3.840 8.103 ( -2.450 0.395 2.930) 3.840 8.351 ( 0.695 -2.084 -4.100) 4.652 8.351 ( 0.695 -2.084 4.100) 4.652 8.488 ( -0.794 5.058 -3.232) 6.055 8.488 ( -0.794 5.058 3.232) 6.055 9.001 ( -7.622 -4.201 -5.439) 10.263 9.001 ( -7.622 -4.201 5.439) 10.263 9.059 ( -3.315 0.618 -0.396) 3.395 9.059 ( -3.315 0.618 0.396) 3.395 9.569 ( 3.285 -6.583 -2.069) 7.642 9.569 ( 3.285 -6.583 2.069) 7.642 9.784 ( 3.705 -7.910 -3.815) 9.532 9.784 ( 3.705 -7.910 3.815) 9.532 10.278 ( -1.516 -6.064 -4.739) 7.844 10.278 ( -1.516 -6.064 4.739) 7.844 10.471 ( -5.014 -1.973 -5.581) 7.757 10.471 ( -5.014 -1.973 5.581) 7.757 10.757 ( -1.838 -8.126 -4.744) 9.587 10.757 ( -1.838 -8.126 4.744) 9.587 11.288 ( 6.341 4.634 -2.806) 8.340 11.288 ( 6.341 4.634 2.806) 8.340 11.512 ( 2.886 -2.329 -6.085) 7.126 11.512 ( 2.886 -2.329 6.085) 7.126 11.742 ( -1.773 2.417 -1.637) 3.415 11.742 ( -1.773 2.417 1.637) 3.415 11.949 ( -6.598 -0.850 -3.405) 7.473 11.949 ( -6.598 -0.850 3.405) 7.473 14.439 ( -0.132 -1.837 -4.009) 4.412 14.439 ( -0.132 -1.837 4.009) 4.412 14.686 ( -3.649 -6.326 -1.283) 7.414 14.686 ( -3.649 -6.326 1.283) 7.414 14.917 ( 6.964 -1.124 -3.716) 7.973 14.917 ( 6.964 -1.124 3.716) 7.973 15.238 ( -1.264 -0.066 -1.782) 2.186 15.238 ( -1.264 -0.066 1.782) 2.186 ======================= Grid point 214 (69/72) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -0.081 3.768 -0.630) 3.822 2.098 ( -0.081 3.768 0.630) 3.822 2.164 ( 0.781 1.272 -0.947) 1.768 2.164 ( 0.781 1.272 0.947) 1.768 2.348 ( 0.348 -0.654 -3.142) 3.229 2.348 ( 0.348 -0.654 3.142) 3.229 2.398 ( 0.123 -1.272 -1.996) 2.370 2.398 ( 0.123 -1.272 1.996) 2.370 2.960 ( -0.605 5.367 -2.171) 5.821 2.960 ( -0.605 5.367 2.171) 5.821 3.118 ( 1.813 5.209 -2.381) 6.007 3.118 ( 1.813 5.209 2.381) 6.007 3.231 ( -1.540 0.379 -2.786) 3.206 3.231 ( -1.540 0.379 2.786) 3.206 3.308 ( -2.139 4.866 -2.340) 5.807 3.308 ( -2.139 4.866 2.340) 5.807 3.561 ( 5.348 -1.460 -5.733) 7.975 3.561 ( 5.348 -1.460 5.733) 7.975 3.736 ( -2.265 -1.931 -5.724) 6.451 3.736 ( -2.265 -1.931 5.724) 6.451 3.897 ( 1.707 2.084 -2.005) 3.358 3.897 ( 1.707 2.084 2.005) 3.358 4.041 ( -3.978 -0.115 -1.870) 4.397 4.041 ( -3.978 -0.115 1.870) 4.397 4.205 ( 1.791 4.060 -2.577) 5.131 4.205 ( 1.791 4.060 2.577) 5.131 4.446 ( -1.318 -4.723 -1.765) 5.212 4.446 ( -1.318 -4.723 1.765) 5.212 4.917 ( 1.839 1.624 -0.753) 2.566 4.917 ( 1.839 1.624 0.753) 2.566 5.140 ( -2.066 -2.542 -1.142) 3.469 5.140 ( -2.066 -2.542 1.142) 3.469 5.642 ( 3.194 11.104 -1.357) 11.634 5.642 ( 3.194 11.104 1.357) 11.634 5.692 ( -1.044 9.273 -1.312) 9.423 5.692 ( -1.044 9.273 1.312) 9.423 6.104 ( 1.440 10.970 -0.652) 11.083 6.104 ( 1.440 10.970 0.652) 11.083 6.147 ( -0.694 8.879 -0.263) 8.910 6.147 ( -0.694 8.879 0.263) 8.910 6.848 ( -0.877 1.918 -0.648) 2.206 6.848 ( -0.877 1.918 0.648) 2.206 6.989 ( -0.177 -2.015 -0.434) 2.068 6.989 ( -0.177 -2.015 0.434) 2.068 7.666 ( 6.396 4.258 -0.494) 7.700 7.666 ( 6.396 4.258 0.494) 7.700 7.755 ( 1.097 5.379 -0.699) 5.534 7.755 ( 1.097 5.379 0.699) 5.534 8.101 ( 4.092 -2.773 -2.495) 5.537 8.101 ( 4.092 -2.773 2.495) 5.537 8.356 ( -0.533 -4.498 -5.033) 6.771 8.356 ( -0.533 -4.498 5.033) 6.771 8.452 ( -3.704 -1.784 -3.803) 5.600 8.452 ( -3.704 -1.784 3.803) 5.600 8.751 ( -8.918 -12.397 -1.781) 15.374 8.751 ( -8.918 -12.397 1.781) 15.374 9.144 ( 4.436 7.339 -0.914) 8.624 9.144 ( 4.436 7.339 0.914) 8.624 9.535 ( -3.450 7.361 -2.168) 8.414 9.535 ( -3.450 7.361 2.168) 8.414 9.922 ( 7.524 -18.406 -2.470) 20.038 9.922 ( 7.524 -18.406 2.470) 20.038 10.215 ( -4.565 -10.484 -3.581) 11.982 10.215 ( -4.565 -10.484 3.581) 11.982 10.391 ( -2.288 3.218 -1.388) 4.185 10.391 ( -2.288 3.218 1.388) 4.185 10.723 ( -1.167 -7.362 -1.554) 7.614 10.723 ( -1.167 -7.362 1.554) 7.614 11.424 ( 6.577 5.477 -3.040) 9.083 11.424 ( 6.577 5.477 3.040) 9.083 11.560 ( 0.863 0.828 -1.728) 2.101 11.560 ( 0.863 0.828 1.728) 2.101 11.703 ( -1.393 1.120 -1.671) 2.447 11.703 ( -1.393 1.120 1.671) 2.447 11.814 ( -5.804 -3.427 -4.164) 7.922 11.814 ( -5.804 -3.427 4.164) 7.922 14.449 ( 0.859 -0.944 -1.687) 2.116 14.449 ( 0.859 -0.944 1.687) 2.116 14.619 ( -2.562 -7.776 -0.662) 8.214 14.619 ( -2.562 -7.776 0.662) 8.214 15.049 ( 5.686 0.698 -2.412) 6.216 15.049 ( 5.686 0.698 2.412) 6.216 15.196 ( -2.830 -1.425 -1.699) 3.596 15.196 ( -2.830 -1.425 1.699) 3.596 ======================= Grid point 220 (70/72) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 0.000 0.000 -0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.154 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 -0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.390 ( 0.000 0.000 -0.000) 0.000 2.390 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 -0.000 -0.000) 0.000 3.061 ( 0.000 -0.000 0.000) 0.000 3.095 ( 0.000 0.000 -0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.261 ( 0.000 0.000 -0.000) 0.000 3.261 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 -0.000 -0.000) 0.000 3.281 ( 0.000 -0.000 0.000) 0.000 3.507 ( 0.000 0.000 -0.000) 0.000 3.507 ( 0.000 0.000 0.000) 0.000 3.699 ( 0.000 0.000 -0.000) 0.000 3.699 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 0.000) 0.000 4.057 ( 0.000 0.000 -0.000) 0.000 4.066 ( 0.000 -0.000 -0.000) 0.000 4.066 ( 0.000 -0.000 0.000) 0.000 4.124 ( 0.000 0.000 -0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 -0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 -0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.222 ( 0.000 0.000 0.000) 0.000 5.633 ( 0.000 0.000 -0.000) 0.000 5.633 ( 0.000 0.000 0.000) 0.000 5.791 ( 0.000 0.000 -0.000) 0.000 5.791 ( 0.000 0.000 0.000) 0.000 6.164 ( 0.000 0.000 -0.000) 0.000 6.164 ( 0.000 0.000 0.000) 0.000 6.240 ( 0.000 0.000 -0.000) 0.000 6.240 ( 0.000 0.000 0.000) 0.000 6.920 ( 0.000 0.000 -0.000) 0.000 6.920 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.367 ( 0.000 0.000 0.000) 0.000 7.606 ( 0.000 0.000 -0.000) 0.000 7.606 ( 0.000 0.000 0.000) 0.000 8.160 ( 0.000 0.000 -0.000) 0.000 8.160 ( 0.000 0.000 0.000) 0.000 8.314 ( 0.000 0.000 -0.000) 0.000 8.314 ( 0.000 0.000 0.000) 0.000 8.651 ( 0.000 0.000 -0.000) 0.000 8.651 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 -0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 9.153 ( 0.000 0.000 0.000) 0.000 9.153 ( 0.000 0.000 0.000) 0.000 9.306 ( 0.000 0.000 -0.000) 0.000 9.306 ( 0.000 0.000 0.000) 0.000 9.744 ( 0.000 0.000 -0.000) 0.000 9.744 ( 0.000 0.000 0.000) 0.000 10.167 ( 0.000 0.000 -0.000) 0.000 10.167 ( 0.000 0.000 0.000) 0.000 10.592 ( 0.000 0.000 -0.000) 0.000 10.592 ( 0.000 0.000 0.000) 0.000 10.647 ( 0.000 0.000 -0.000) 0.000 10.647 ( 0.000 0.000 0.000) 0.000 11.271 ( 0.000 0.000 -0.000) 0.000 11.271 ( 0.000 0.000 0.000) 0.000 11.445 ( 0.000 0.000 -0.000) 0.000 11.445 ( 0.000 0.000 0.000) 0.000 11.791 ( 0.000 0.000 -0.000) 0.000 11.791 ( 0.000 0.000 0.000) 0.000 12.013 ( 0.000 0.000 -0.000) 0.000 12.013 ( 0.000 0.000 0.000) 0.000 14.427 ( 0.000 0.000 -0.000) 0.000 14.427 ( 0.000 0.000 0.000) 0.000 14.661 ( 0.000 0.000 -0.000) 0.000 14.661 ( 0.000 0.000 0.000) 0.000 14.830 ( 0.000 0.000 0.000) 0.000 14.830 ( 0.000 0.000 0.000) 0.000 15.251 ( 0.000 0.000 -0.000) 0.000 15.251 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 224 (71/72) ======================= q-point: ( 0.20 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 1.715 -0.000 -0.000) 1.715 2.140 ( 1.715 -0.000 0.000) 1.715 2.150 ( -0.246 0.000 -0.000) 0.246 2.150 ( -0.246 0.000 0.000) 0.246 2.343 ( -0.483 0.000 -0.000) 0.483 2.343 ( -0.483 0.000 0.000) 0.483 2.389 ( -0.214 0.000 -0.000) 0.214 2.389 ( -0.214 0.000 0.000) 0.214 3.056 ( -0.248 0.000 -0.000) 0.248 3.056 ( -0.248 0.000 0.000) 0.248 3.112 ( 0.653 0.000 -0.000) 0.653 3.112 ( 0.653 0.000 0.000) 0.653 3.267 ( -0.162 0.000 -0.000) 0.162 3.267 ( -0.162 0.000 0.000) 0.162 3.291 ( 2.448 0.000 -0.000) 2.448 3.291 ( 2.448 0.000 0.000) 2.448 3.532 ( 2.324 0.000 -0.000) 2.324 3.532 ( 2.324 0.000 0.000) 2.324 3.675 ( -1.847 0.000 -0.000) 1.847 3.675 ( -1.847 0.000 0.000) 1.847 4.046 ( -2.081 0.000 -0.000) 2.081 4.046 ( -2.081 0.000 0.000) 2.081 4.052 ( -2.726 -0.000 0.000) 2.726 4.052 ( -2.726 0.000 0.000) 2.726 4.147 ( 4.417 0.000 -0.000) 4.417 4.147 ( 4.417 0.000 0.000) 4.417 4.460 ( -2.905 0.000 -0.000) 2.905 4.460 ( -2.905 0.000 0.000) 2.905 4.871 ( 3.849 0.000 -0.000) 3.849 4.871 ( 3.849 0.000 0.000) 3.849 5.174 ( -4.345 0.000 -0.000) 4.345 5.174 ( -4.345 0.000 0.000) 4.345 5.682 ( 4.128 0.000 -0.000) 4.128 5.682 ( 4.128 0.000 0.000) 4.128 5.794 ( 0.162 0.000 -0.000) 0.162 5.794 ( 0.162 0.000 0.000) 0.162 6.178 ( 1.402 0.000 -0.000) 1.402 6.178 ( 1.402 0.000 0.000) 1.402 6.243 ( 0.115 0.000 -0.000) 0.115 6.243 ( 0.115 0.000 0.000) 0.115 6.912 ( -0.657 0.000 -0.000) 0.657 6.912 ( -0.657 0.000 0.000) 0.657 6.993 ( -4.327 0.000 0.000) 4.327 6.993 ( -4.327 0.000 0.000) 4.327 7.519 ( 13.333 0.000 -0.000) 13.333 7.519 ( 13.333 0.000 0.000) 13.333 7.653 ( 4.601 0.000 -0.000) 4.601 7.653 ( 4.601 0.000 0.000) 4.601 8.124 ( -3.301 0.000 -0.000) 3.301 8.124 ( -3.301 0.000 0.000) 3.301 8.320 ( 0.413 0.000 -0.000) 0.413 8.320 ( 0.413 0.000 0.000) 0.413 8.596 ( -4.755 0.000 -0.000) 4.755 8.596 ( -4.755 0.000 0.000) 4.755 8.826 ( -15.451 0.000 0.000) 15.451 8.826 ( -15.451 0.000 0.000) 15.451 9.243 ( 8.001 0.000 -0.000) 8.001 9.243 ( 8.001 0.000 0.000) 8.001 9.368 ( 4.118 0.000 -0.000) 4.118 9.368 ( 4.118 0.000 0.000) 4.118 9.761 ( 1.944 0.000 -0.000) 1.944 9.761 ( 1.944 0.000 0.000) 1.944 10.122 ( -4.813 0.000 -0.000) 4.813 10.122 ( -4.813 0.000 0.000) 4.813 10.574 ( -1.526 -0.000 -0.000) 1.526 10.574 ( -1.526 -0.000 0.000) 1.526 10.616 ( -2.711 0.000 -0.000) 2.711 10.616 ( -2.711 0.000 0.000) 2.711 11.339 ( 6.686 0.000 -0.000) 6.686 11.339 ( 6.686 0.000 0.000) 6.686 11.484 ( 3.684 0.000 -0.000) 3.684 11.484 ( 3.684 0.000 0.000) 3.684 11.769 ( -2.145 0.000 -0.000) 2.145 11.769 ( -2.145 0.000 0.000) 2.145 11.938 ( -7.348 0.000 -0.000) 7.348 11.938 ( -7.348 0.000 0.000) 7.348 14.421 ( 0.100 0.000 -0.000) 0.100 14.421 ( 0.100 0.000 0.000) 0.100 14.621 ( -3.949 0.000 -0.000) 3.949 14.621 ( -3.949 0.000 0.000) 3.949 14.910 ( 7.316 0.000 -0.000) 7.316 14.910 ( 7.316 0.000 0.000) 7.316 15.238 ( -1.599 0.000 -0.000) 1.599 15.238 ( -1.599 0.000 0.000) 1.599 ======================= Grid point 228 (72/72) ======================= q-point: ( 0.40 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-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 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 0.498 -0.000 -0.000) 0.498 2.152 ( 0.498 -0.000 0.000) 0.498 2.160 ( 0.039 0.000 -0.000) 0.039 2.160 ( 0.039 0.000 0.000) 0.039 2.348 ( 1.222 0.000 -0.000) 1.222 2.348 ( 1.222 0.000 0.000) 1.222 2.376 ( -1.258 0.000 -0.000) 1.258 2.376 ( -1.258 0.000 0.000) 1.258 3.061 ( 0.961 0.000 -0.000) 0.961 3.061 ( 0.961 0.000 0.000) 0.961 3.092 ( -2.063 0.000 -0.000) 2.063 3.092 ( -2.063 0.000 0.000) 2.063 3.299 ( 2.404 0.000 -0.000) 2.404 3.299 ( 2.404 0.000 0.000) 2.404 3.322 ( 0.286 -0.000 -0.000) 0.286 3.322 ( 0.286 -0.000 0.000) 0.286 3.589 ( 3.587 0.000 -0.000) 3.587 3.589 ( 3.587 0.000 0.000) 3.587 3.645 ( -1.820 0.000 -0.000) 1.820 3.645 ( -1.820 0.000 0.000) 1.820 3.989 ( -2.249 0.000 -0.000) 2.249 3.989 ( -2.249 0.000 0.000) 2.249 3.997 ( -2.465 0.000 -0.000) 2.465 3.997 ( -2.465 0.000 0.000) 2.465 4.261 ( 6.604 0.000 -0.000) 6.604 4.261 ( 6.604 0.000 0.000) 6.604 4.378 ( -5.509 0.000 -0.000) 5.509 4.378 ( -5.509 0.000 0.000) 5.509 4.967 ( 5.834 0.000 -0.000) 5.834 4.967 ( 5.834 0.000 0.000) 5.834 5.078 ( -5.626 0.000 -0.000) 5.626 5.078 ( -5.626 0.000 0.000) 5.626 5.754 ( 2.987 0.000 -0.000) 2.987 5.754 ( 2.987 0.000 0.000) 2.987 5.789 ( -0.855 0.000 -0.000) 0.855 5.789 ( -0.855 0.000 0.000) 0.855 6.210 ( 1.778 0.000 -0.000) 1.778 6.210 ( 1.778 0.000 0.000) 1.778 6.237 ( -0.863 0.000 -0.000) 0.863 6.237 ( -0.863 0.000 0.000) 0.863 6.907 ( 0.356 0.000 0.000) 0.356 6.907 ( 0.356 0.000 0.000) 0.356 6.930 ( -2.186 -0.000 0.000) 2.186 6.930 ( -2.186 0.000 0.000) 2.186 7.757 ( 5.470 0.000 -0.000) 5.470 7.757 ( 5.470 0.000 0.000) 5.470 7.768 ( 8.382 -0.000 -0.000) 8.382 7.768 ( 8.382 -0.000 0.000) 8.382 8.095 ( 4.083 0.000 -0.000) 4.083 8.095 ( 4.083 0.000 0.000) 4.083 8.283 ( -7.586 0.000 -0.000) 7.586 8.283 ( -7.586 0.000 0.000) 7.586 8.512 ( -3.234 0.000 0.000) 3.234 8.512 ( -3.234 0.000 0.000) 3.234 8.539 ( -9.785 0.000 -0.000) 9.785 8.539 ( -9.785 0.000 0.000) 9.785 9.384 ( 5.270 -0.000 0.000) 5.270 9.384 ( 5.270 -0.000 0.000) 5.270 9.420 ( 0.991 0.000 -0.000) 0.991 9.420 ( 0.991 0.000 0.000) 0.991 9.835 ( 6.405 0.000 -0.000) 6.405 9.835 ( 6.405 0.000 0.000) 6.405 9.990 ( -8.668 0.000 -0.000) 8.668 9.990 ( -8.668 0.000 0.000) 8.668 10.553 ( -0.328 -0.000 -0.000) 0.328 10.553 ( -0.328 -0.000 0.000) 0.328 10.568 ( -1.902 0.000 -0.000) 1.902 10.568 ( -1.902 0.000 0.000) 1.902 11.493 ( 8.357 0.000 -0.000) 8.357 11.493 ( 8.357 0.000 0.000) 8.357 11.556 ( 2.598 0.000 -0.000) 2.598 11.556 ( 2.598 0.000 0.000) 2.598 11.720 ( -2.237 0.000 -0.000) 2.237 11.720 ( -2.237 0.000 0.000) 2.237 11.773 ( -8.431 0.000 -0.000) 8.431 11.773 ( -8.431 0.000 0.000) 8.431 14.450 ( 3.109 0.000 -0.000) 3.109 14.450 ( 3.109 0.000 0.000) 3.109 14.531 ( -5.006 0.000 -0.000) 5.006 14.531 ( -5.005 0.000 0.000) 5.005 15.061 ( 7.701 0.000 -0.000) 7.701 15.061 ( 7.701 0.000 0.000) 7.701 15.180 ( -4.686 0.000 -0.000) 4.686 15.180 ( -4.686 0.000 0.000) 4.686 =================== 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 3/23520 10.0 1447.112 1380.060 1148.410 0.000 0.000 0.000 3/23520 20.0 157.323 237.688 154.832 0.000 0.000 0.000 3/23520 30.0 52.390 99.958 52.990 0.000 0.000 0.000 3/23520 40.0 27.503 60.051 28.468 0.000 0.000 0.000 3/23520 50.0 17.763 41.904 18.738 0.000 0.000 0.000 3/23520 60.0 12.797 31.600 13.695 0.000 0.000 -0.000 3/23520 70.0 9.858 25.029 10.658 0.000 0.000 -0.000 3/23520 80.0 7.951 20.538 8.654 0.000 0.000 -0.000 3/23520 90.0 6.634 17.319 7.248 0.000 0.000 -0.000 3/23520 100.0 5.679 14.924 6.217 0.000 0.000 -0.000 3/23520 110.0 4.960 13.088 5.434 0.000 0.000 -0.000 3/23520 120.0 4.403 11.644 4.822 0.000 0.000 -0.000 3/23520 130.0 3.959 10.483 4.333 0.000 0.000 -0.000 3/23520 140.0 3.598 9.532 3.933 0.000 0.000 -0.000 3/23520 150.0 3.298 8.741 3.601 0.000 0.000 -0.000 3/23520 160.0 3.046 8.073 3.321 0.000 0.000 0.000 3/23520 170.0 2.831 7.502 3.083 0.000 0.000 0.000 3/23520 180.0 2.645 7.008 2.877 0.000 0.000 0.000 3/23520 190.0 2.483 6.576 2.697 0.000 0.000 0.000 3/23520 200.0 2.340 6.197 2.539 0.000 0.000 0.000 3/23520 210.0 2.213 5.860 2.399 0.000 0.000 0.000 3/23520 220.0 2.100 5.558 2.274 0.000 0.000 0.000 3/23520 230.0 1.998 5.288 2.162 0.000 0.000 0.000 3/23520 240.0 1.906 5.043 2.060 0.000 0.000 0.000 3/23520 250.0 1.822 4.820 1.968 0.000 0.000 0.000 3/23520 260.0 1.746 4.617 1.884 0.000 0.000 0.000 3/23520 270.0 1.676 4.431 1.807 0.000 0.000 0.000 3/23520 280.0 1.611 4.260 1.736 0.000 0.000 0.000 3/23520 290.0 1.551 4.102 1.671 0.000 0.000 0.000 3/23520 300.0 1.496 3.955 1.611 0.000 0.000 0.000 3/23520 310.0 1.445 3.819 1.555 0.000 0.000 0.000 3/23520 320.0 1.397 3.692 1.503 0.000 0.000 0.000 3/23520 330.0 1.352 3.573 1.454 0.000 0.000 0.000 3/23520 340.0 1.310 3.462 1.408 0.000 0.000 0.000 3/23520 350.0 1.271 3.358 1.365 0.000 0.000 0.000 3/23520 360.0 1.234 3.260 1.325 0.000 0.000 0.000 3/23520 370.0 1.199 3.168 1.287 0.000 0.000 0.000 3/23520 380.0 1.166 3.081 1.252 0.000 0.000 0.000 3/23520 390.0 1.135 2.999 1.218 0.000 0.000 0.000 3/23520 400.0 1.105 2.921 1.186 0.000 0.000 0.000 3/23520 410.0 1.078 2.847 1.156 0.000 0.000 0.000 3/23520 420.0 1.051 2.776 1.127 0.000 0.000 0.000 3/23520 430.0 1.026 2.710 1.100 0.000 0.000 0.000 3/23520 440.0 1.002 2.646 1.074 0.000 0.000 0.000 3/23520 450.0 0.979 2.585 1.049 0.000 0.000 0.000 3/23520 460.0 0.957 2.527 1.025 0.000 0.000 0.000 3/23520 470.0 0.936 2.472 1.003 0.000 0.000 0.000 3/23520 480.0 0.916 2.419 0.981 0.000 0.000 0.000 3/23520 490.0 0.897 2.368 0.960 0.000 0.000 0.000 3/23520 500.0 0.878 2.320 0.941 0.000 0.000 0.000 3/23520 510.0 0.861 2.273 0.922 0.000 0.000 0.000 3/23520 520.0 0.844 2.229 0.903 0.000 0.000 0.000 3/23520 530.0 0.827 2.186 0.886 0.000 0.000 0.000 3/23520 540.0 0.812 2.144 0.869 0.000 0.000 0.000 3/23520 550.0 0.797 2.104 0.853 0.000 0.000 0.000 3/23520 560.0 0.782 2.066 0.837 0.000 0.000 0.000 3/23520 570.0 0.768 2.029 0.822 0.000 0.000 0.000 3/23520 580.0 0.755 1.993 0.808 0.000 0.000 0.000 3/23520 590.0 0.742 1.959 0.794 0.000 0.000 0.000 3/23520 600.0 0.729 1.926 0.780 0.000 0.000 0.000 3/23520 610.0 0.717 1.894 0.767 0.000 0.000 0.000 3/23520 620.0 0.705 1.863 0.754 0.000 0.000 0.000 3/23520 630.0 0.694 1.833 0.742 0.000 0.000 0.000 3/23520 640.0 0.683 1.804 0.730 0.000 0.000 0.000 3/23520 650.0 0.672 1.775 0.719 0.000 0.000 0.000 3/23520 660.0 0.662 1.748 0.708 0.000 0.000 0.000 3/23520 670.0 0.652 1.722 0.697 0.000 0.000 0.000 3/23520 680.0 0.642 1.696 0.687 0.000 0.000 0.000 3/23520 690.0 0.633 1.671 0.677 0.000 0.000 0.000 3/23520 700.0 0.624 1.647 0.667 0.000 0.000 0.000 3/23520 710.0 0.615 1.623 0.657 0.000 0.000 0.000 3/23520 720.0 0.606 1.601 0.648 0.000 0.000 0.000 3/23520 730.0 0.598 1.578 0.639 0.000 0.000 0.000 3/23520 740.0 0.590 1.557 0.630 0.000 0.000 0.000 3/23520 750.0 0.582 1.536 0.622 0.000 0.000 0.000 3/23520 760.0 0.574 1.515 0.613 0.000 0.000 0.000 3/23520 770.0 0.566 1.496 0.605 0.000 0.000 0.000 3/23520 780.0 0.559 1.476 0.597 0.000 0.000 0.000 3/23520 790.0 0.552 1.457 0.590 0.000 0.000 0.000 3/23520 800.0 0.545 1.439 0.582 0.000 0.000 0.000 3/23520 810.0 0.538 1.421 0.575 0.000 0.000 0.000 3/23520 820.0 0.531 1.404 0.568 0.000 0.000 0.000 3/23520 830.0 0.525 1.386 0.561 0.000 0.000 0.000 3/23520 840.0 0.519 1.370 0.554 0.000 0.000 0.000 3/23520 850.0 0.513 1.354 0.548 0.000 0.000 0.000 3/23520 860.0 0.507 1.338 0.541 0.000 0.000 0.000 3/23520 870.0 0.501 1.322 0.535 0.000 0.000 0.000 3/23520 880.0 0.495 1.307 0.529 0.000 0.000 0.000 3/23520 890.0 0.489 1.292 0.523 0.000 0.000 0.000 3/23520 900.0 0.484 1.278 0.517 0.000 0.000 0.000 3/23520 910.0 0.479 1.264 0.511 0.000 0.000 0.000 3/23520 920.0 0.473 1.250 0.506 0.000 0.000 0.000 3/23520 930.0 0.468 1.236 0.500 0.000 0.000 0.000 3/23520 940.0 0.463 1.223 0.495 0.000 0.000 0.000 3/23520 950.0 0.458 1.210 0.489 0.000 0.000 0.000 3/23520 960.0 0.453 1.197 0.484 0.000 0.000 0.000 3/23520 970.0 0.449 1.185 0.479 0.000 0.000 0.000 3/23520 980.0 0.444 1.173 0.474 0.000 0.000 0.000 3/23520 990.0 0.440 1.161 0.470 0.000 0.000 0.000 3/23520 1000.0 0.435 1.149 0.465 0.000 0.000 0.000 3/23520 Thermal conductivity related properties were written into "kappa-m5144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:22:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|