# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/80b3422f-3bdf-42ae-896f-2e486d62faba/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Sr(InTe2)2 / Cccm (66) / materials id 20397](https://mdr.nims.go.jp/datasets/5036b29c-2a8c-4890-ba46-3f48ee364144) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 04:53:48]-------------------------Compiled with OpenMP support (max 128 threads).Running in phonopy.load mode.Python version 3.14.2Spglib version 2.6.1Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".Unit of length: angstromSettings: Supercell: [2 2 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cccm (66)Number of symmetry operations in supercell: 64------------------------------ primitive cell ------------------------------Lattice vectors: a 3.551506165000000 -5.802500895000000 0.000000000000000 b 3.551506165000000 5.802500895000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 2 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 *3 In 0.26370311181882 0.73020686698212 0.50000000000000 114.818 4 In 0.73629688818118 0.26979313301788 0.50000000000000 114.818 5 In 0.73020686698212 0.26370311181882 0.00000000000000 114.818 6 In 0.26979313301788 0.73629688818118 0.00000000000000 114.818 *7 Te 0.28872770422849 0.16044257410555 0.50000000000000 127.600 8 Te 0.71127229577151 0.83955742589445 0.50000000000000 127.600 9 Te 0.16044257410555 0.28872770422849 0.00000000000000 127.600 10 Te 0.83955742589445 0.71127229577151 0.00000000000000 127.600 *11 Te 0.50000000000000 0.00000000000000 0.81285466167819 127.600 12 Te 0.00000000000000 0.50000000000000 0.68714533832181 127.600 13 Te 0.50000000000000 0.00000000000000 0.18714533832181 127.600 14 Te 0.00000000000000 0.50000000000000 0.31285466167819 127.600-------------------------------- unit cell ---------------------------------Lattice vectors: a 7.103012330000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.605001789999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 1 2 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 2 3 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 2 *5 In 0.49695498940047 0.23325187758165 0.50000000000000 114.818 > 3 6 In 0.50304501059953 0.76674812241835 0.50000000000000 114.818 > 4 7 In 0.49695498940047 0.76674812241835 0.00000000000000 114.818 > 5 8 In 0.50304501059953 0.23325187758165 0.00000000000000 114.818 > 6 9 In 0.99695498940047 0.73325187758165 0.50000000000000 114.818 > 3 10 In 0.00304501059953 0.26674812241835 0.50000000000000 114.818 > 4 11 In 0.99695498940047 0.26674812241835 0.00000000000000 114.818 > 5 12 In 0.00304501059953 0.73325187758165 0.00000000000000 114.818 > 6 *13 Te 0.22458513916702 0.93585743493853 0.50000000000000 127.600 > 7 14 Te 0.77541486083298 0.06414256506147 0.50000000000000 127.600 > 8 15 Te 0.22458513916702 0.06414256506147 0.00000000000000 127.600 > 9 16 Te 0.77541486083298 0.93585743493853 0.00000000000000 127.600 > 10 *17 Te 0.75000000000000 0.25000000000000 0.81285466167819 127.600 > 11 18 Te 0.75000000000000 0.75000000000000 0.68714533832181 127.600 > 12 19 Te 0.75000000000000 0.25000000000000 0.18714533832181 127.600 > 13 20 Te 0.75000000000000 0.75000000000000 0.31285466167819 127.600 > 14 21 Te 0.72458513916702 0.43585743493853 0.50000000000000 127.600 > 7 22 Te 0.27541486083298 0.56414256506147 0.50000000000000 127.600 > 8 23 Te 0.72458513916702 0.56414256506147 0.00000000000000 127.600 > 9 24 Te 0.27541486083298 0.43585743493853 0.00000000000000 127.600 > 10 25 Te 0.25000000000000 0.75000000000000 0.81285466167819 127.600 > 11 26 Te 0.25000000000000 0.25000000000000 0.68714533832181 127.600 > 12 27 Te 0.25000000000000 0.75000000000000 0.18714533832181 127.600 > 13 28 Te 0.25000000000000 0.25000000000000 0.31285466167819 127.600 > 14-------------------------------- super cell --------------------------------Lattice vectors: a 14.206024660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 23.210003579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): *1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 2 6 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 2 7 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 2 8 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 2 9 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 10 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 11 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 12 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 13 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 2 14 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 2 15 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 2 16 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 2 *17 In 0.24847749470023 0.11662593879083 0.50000000000000 114.818 > 3 18 In 0.74847749470023 0.11662593879083 0.50000000000000 114.818 > 3 19 In 0.24847749470023 0.61662593879083 0.50000000000000 114.818 > 3 20 In 0.74847749470023 0.61662593879083 0.50000000000000 114.818 > 3 21 In 0.25152250529977 0.38337406120917 0.50000000000000 114.818 > 4 22 In 0.75152250529977 0.38337406120917 0.50000000000000 114.818 > 4 23 In 0.25152250529977 0.88337406120917 0.50000000000000 114.818 > 4 24 In 0.75152250529977 0.88337406120917 0.50000000000000 114.818 > 4 25 In 0.24847749470023 0.38337406120917 0.00000000000000 114.818 > 5 26 In 0.74847749470023 0.38337406120917 0.00000000000000 114.818 > 5 27 In 0.24847749470023 0.88337406120917 0.00000000000000 114.818 > 5 28 In 0.74847749470023 0.88337406120917 0.00000000000000 114.818 > 5 29 In 0.25152250529977 0.11662593879083 0.00000000000000 114.818 > 6 30 In 0.75152250529977 0.11662593879083 0.00000000000000 114.818 > 6 31 In 0.25152250529977 0.61662593879083 0.00000000000000 114.818 > 6 32 In 0.75152250529977 0.61662593879083 0.00000000000000 114.818 > 6 33 In 0.49847749470023 0.36662593879083 0.50000000000000 114.818 > 3 34 In 0.99847749470023 0.36662593879083 0.50000000000000 114.818 > 3 35 In 0.49847749470023 0.86662593879083 0.50000000000000 114.818 > 3 36 In 0.99847749470023 0.86662593879083 0.50000000000000 114.818 > 3 37 In 0.00152250529977 0.13337406120917 0.50000000000000 114.818 > 4 38 In 0.50152250529977 0.13337406120917 0.50000000000000 114.818 > 4 39 In 0.00152250529977 0.63337406120917 0.50000000000000 114.818 > 4 40 In 0.50152250529977 0.63337406120917 0.50000000000000 114.818 > 4 41 In 0.49847749470023 0.13337406120917 0.00000000000000 114.818 > 5 42 In 0.99847749470023 0.13337406120917 0.00000000000000 114.818 > 5 43 In 0.49847749470023 0.63337406120917 0.00000000000000 114.818 > 5 44 In 0.99847749470023 0.63337406120917 0.00000000000000 114.818 > 5 45 In 0.00152250529977 0.36662593879083 0.00000000000000 114.818 > 6 46 In 0.50152250529977 0.36662593879083 0.00000000000000 114.818 > 6 47 In 0.00152250529977 0.86662593879083 0.00000000000000 114.818 > 6 48 In 0.50152250529977 0.86662593879083 0.00000000000000 114.818 > 6 *49 Te 0.11229256958351 0.46792871746927 0.50000000000000 127.600 > 7 50 Te 0.61229256958351 0.46792871746927 0.50000000000000 127.600 > 7 51 Te 0.11229256958351 0.96792871746927 0.50000000000000 127.600 > 7 52 Te 0.61229256958351 0.96792871746927 0.50000000000000 127.600 > 7 53 Te 0.38770743041649 0.03207128253073 0.50000000000000 127.600 > 8 54 Te 0.88770743041649 0.03207128253073 0.50000000000000 127.600 > 8 55 Te 0.38770743041649 0.53207128253073 0.50000000000000 127.600 > 8 56 Te 0.88770743041649 0.53207128253073 0.50000000000000 127.600 > 8 57 Te 0.11229256958351 0.03207128253073 0.00000000000000 127.600 > 9 58 Te 0.61229256958351 0.03207128253073 0.00000000000000 127.600 > 9 59 Te 0.11229256958351 0.53207128253073 0.00000000000000 127.600 > 9 60 Te 0.61229256958351 0.53207128253073 0.00000000000000 127.600 > 9 61 Te 0.38770743041649 0.46792871746927 0.00000000000000 127.600 > 10 62 Te 0.88770743041649 0.46792871746927 0.00000000000000 127.600 > 10 63 Te 0.38770743041649 0.96792871746927 0.00000000000000 127.600 > 10 64 Te 0.88770743041649 0.96792871746927 0.00000000000000 127.600 > 10 *65 Te 0.37500000000000 0.12500000000000 0.81285466167819 127.600 > 11 66 Te 0.87500000000000 0.12500000000000 0.81285466167819 127.600 > 11 67 Te 0.37500000000000 0.62500000000000 0.81285466167819 127.600 > 11 68 Te 0.87500000000000 0.62500000000000 0.81285466167819 127.600 > 11 69 Te 0.37500000000000 0.37500000000000 0.68714533832181 127.600 > 12 70 Te 0.87500000000000 0.37500000000000 0.68714533832181 127.600 > 12 71 Te 0.37500000000000 0.87500000000000 0.68714533832181 127.600 > 12 72 Te 0.87500000000000 0.87500000000000 0.68714533832181 127.600 > 12 73 Te 0.37500000000000 0.12500000000000 0.18714533832181 127.600 > 13 74 Te 0.87500000000000 0.12500000000000 0.18714533832181 127.600 > 13 75 Te 0.37500000000000 0.62500000000000 0.18714533832181 127.600 > 13 76 Te 0.87500000000000 0.62500000000000 0.18714533832181 127.600 > 13 77 Te 0.37500000000000 0.37500000000000 0.31285466167819 127.600 > 14 78 Te 0.87500000000000 0.37500000000000 0.31285466167819 127.600 > 14 79 Te 0.37500000000000 0.87500000000000 0.31285466167819 127.600 > 14 80 Te 0.87500000000000 0.87500000000000 0.31285466167819 127.600 > 14 81 Te 0.36229256958351 0.21792871746927 0.50000000000000 127.600 > 7 82 Te 0.86229256958351 0.21792871746927 0.50000000000000 127.600 > 7 83 Te 0.36229256958351 0.71792871746927 0.50000000000000 127.600 > 7 84 Te 0.86229256958351 0.71792871746927 0.50000000000000 127.600 > 7 85 Te 0.13770743041649 0.28207128253073 0.50000000000000 127.600 > 8 86 Te 0.63770743041649 0.28207128253073 0.50000000000000 127.600 > 8 87 Te 0.13770743041649 0.78207128253073 0.50000000000000 127.600 > 8 88 Te 0.63770743041649 0.78207128253073 0.50000000000000 127.600 > 8 89 Te 0.36229256958351 0.28207128253073 0.00000000000000 127.600 > 9 90 Te 0.86229256958351 0.28207128253073 0.00000000000000 127.600 > 9 91 Te 0.36229256958351 0.78207128253073 0.00000000000000 127.600 > 9 92 Te 0.86229256958351 0.78207128253073 0.00000000000000 127.600 > 9 93 Te 0.13770743041649 0.21792871746927 0.00000000000000 127.600 > 10 94 Te 0.63770743041649 0.21792871746927 0.00000000000000 127.600 > 10 95 Te 0.13770743041649 0.71792871746927 0.00000000000000 127.600 > 10 96 Te 0.63770743041649 0.71792871746927 0.00000000000000 127.600 > 10 97 Te 0.12500000000000 0.37500000000000 0.81285466167819 127.600 > 11 98 Te 0.62500000000000 0.37500000000000 0.81285466167819 127.600 > 11 99 Te 0.12500000000000 0.87500000000000 0.81285466167819 127.600 > 11 100 Te 0.62500000000000 0.87500000000000 0.81285466167819 127.600 > 11 101 Te 0.12500000000000 0.12500000000000 0.68714533832181 127.600 > 12 102 Te 0.62500000000000 0.12500000000000 0.68714533832181 127.600 > 12 103 Te 0.12500000000000 0.62500000000000 0.68714533832181 127.600 > 12 104 Te 0.62500000000000 0.62500000000000 0.68714533832181 127.600 > 12 105 Te 0.12500000000000 0.37500000000000 0.18714533832181 127.600 > 13 106 Te 0.62500000000000 0.37500000000000 0.18714533832181 127.600 > 13 107 Te 0.12500000000000 0.87500000000000 0.18714533832181 127.600 > 13 108 Te 0.62500000000000 0.87500000000000 0.18714533832181 127.600 > 13 109 Te 0.12500000000000 0.12500000000000 0.31285466167819 127.600 > 14 110 Te 0.62500000000000 0.12500000000000 0.31285466167819 127.600 > 14 111 Te 0.12500000000000 0.62500000000000 0.31285466167819 127.600 > 14 112 Te 0.62500000000000 0.62500000000000 0.31285466167819 127.600 > 14----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.3634098 0.0000000 0.0000000 0.0000000 9.0163747 0.0000000 0.0000000 0.0000000 9.0756274-------------------------- Born effective charges -------------------------- 1 Sr 2.0558065 0.0000000 0.0000000 0.0000000 2.9817119 0.0000000 0.0000000 0.0000000 3.0748034 2 Sr 2.0558065 0.0000000 0.0000000 0.0000000 2.9817119 0.0000000 0.0000000 0.0000000 3.0748034 3 In 3.8294085 -0.4696751 0.0000000 0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 4 In 3.8294085 -0.4696751 0.0000000 0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 5 In 3.8294085 0.4696751 0.0000000 -0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 6 In 3.8294085 0.4696751 0.0000000 -0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 7 Te -2.4206008 0.2422119 0.0000000 0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 8 Te -2.4206008 0.2422119 0.0000000 0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 9 Te -2.4206008 -0.2422119 0.0000000 -0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 10 Te -2.4206008 -0.2422119 0.0000000 -0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 11 Te -2.4367109 0.2391292 0.0000000 0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 12 Te -2.4367109 -0.2391292 0.0000000 -0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 13 Te -2.4367109 0.2391292 0.0000000 0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 14 Te -2.4367109 -0.2391292 0.0000000 -0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988----------------------------------------------------------------------------Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".-------------------------------- Symfc start -------------------------------Symfc version 1.5.4 (https://github.com/symfc/symfc)Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024)Computing [2] order force constants.Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1024Number of blocks in projector: 1024Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 262Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 126Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 126Use standard eigh solver.Tree of FC basis block matrices:- (1024, 1006), data: False|-- (126, 126), data: True|-- (126, 126), data: True|-- (170, 166), data: True|-- (170, 166), data: True|-- (170, 166), data: True|-- (262, 256), data: True-----Solver_atoms: 1 -- 112 / 112Time (Solver_compr_matrix_reshape): 0.003Solver_block: 100 / 240 - Time: 1.156Solver_block: 200 / 240 - Time: 1.148Solver_block: 240 / 240 - Time: 0.524Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.986--------------------------------- Symfc end --------------------------------Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336Permutation basis: 8736/8736Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 1024Number of blocks in projector: 1024Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 6--- Eigsh_solver_block: 1 / 6 ---Block_size: 262Use standard eigh solver.--- Eigsh_solver_block: 2 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 3 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 4 / 6 ---Block_size: 170Use standard eigh solver.--- Eigsh_solver_block: 5 / 6 ---Block_size: 126Use standard eigh solver.--- Eigsh_solver_block: 6 / 6 ---Block_size: 126Use standard eigh solver.Tree of FC basis block matrices:- (1024, 1006), data: False|-- (126, 126), data: True|-- (126, 126), data: True|-- (170, 166), data: True|-- (170, 166), data: True|-- (170, 166), data: True|-- (262, 256), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 04:54:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:54:08]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: force constantsHDF5 data compression filter: gzipCrystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".Supercell (dim): [2 2 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cccm (66)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.551506165000000 -5.802500895000000 0.000000000000000 b 3.551506165000000 5.802500895000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 2 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 3 In 0.26370311181882 0.73020686698212 0.50000000000000 114.818 4 In 0.73629688818118 0.26979313301788 0.50000000000000 114.818 5 In 0.73020686698212 0.26370311181882 0.00000000000000 114.818 6 In 0.26979313301788 0.73629688818118 0.00000000000000 114.818 7 Te 0.28872770422849 0.16044257410555 0.50000000000000 127.600 8 Te 0.71127229577151 0.83955742589445 0.50000000000000 127.600 9 Te 0.16044257410555 0.28872770422849 0.00000000000000 127.600 10 Te 0.83955742589445 0.71127229577151 0.00000000000000 127.600 11 Te 0.50000000000000 0.00000000000000 0.81285466167819 127.600 12 Te 0.00000000000000 0.50000000000000 0.68714533832181 127.600 13 Te 0.50000000000000 0.00000000000000 0.18714533832181 127.600 14 Te 0.00000000000000 0.50000000000000 0.31285466167819 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 14.206024660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 23.210003579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 5 6 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 5 7 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 5 8 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 5 9 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 10 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 11 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 12 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 13 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 5 14 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 5 15 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 5 16 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 5 17 In 0.24847749470023 0.11662593879083 0.50000000000000 114.818 > 17 18 In 0.74847749470023 0.11662593879083 0.50000000000000 114.818 > 17 19 In 0.24847749470023 0.61662593879083 0.50000000000000 114.818 > 17 20 In 0.74847749470023 0.61662593879083 0.50000000000000 114.818 > 17 21 In 0.25152250529977 0.38337406120917 0.50000000000000 114.818 > 21 22 In 0.75152250529977 0.38337406120917 0.50000000000000 114.818 > 21 23 In 0.25152250529977 0.88337406120917 0.50000000000000 114.818 > 21 24 In 0.75152250529977 0.88337406120917 0.50000000000000 114.818 > 21 25 In 0.24847749470023 0.38337406120917 0.00000000000000 114.818 > 25 26 In 0.74847749470023 0.38337406120917 0.00000000000000 114.818 > 25 27 In 0.24847749470023 0.88337406120917 0.00000000000000 114.818 > 25 28 In 0.74847749470023 0.88337406120917 0.00000000000000 114.818 > 25 29 In 0.25152250529977 0.11662593879083 0.00000000000000 114.818 > 29 30 In 0.75152250529977 0.11662593879083 0.00000000000000 114.818 > 29 31 In 0.25152250529977 0.61662593879083 0.00000000000000 114.818 > 29 32 In 0.75152250529977 0.61662593879083 0.00000000000000 114.818 > 29 33 In 0.49847749470023 0.36662593879083 0.50000000000000 114.818 > 17 34 In 0.99847749470023 0.36662593879083 0.50000000000000 114.818 > 17 35 In 0.49847749470023 0.86662593879083 0.50000000000000 114.818 > 17 36 In 0.99847749470023 0.86662593879083 0.50000000000000 114.818 > 17 37 In 0.00152250529977 0.13337406120917 0.50000000000000 114.818 > 21 38 In 0.50152250529977 0.13337406120917 0.50000000000000 114.818 > 21 39 In 0.00152250529977 0.63337406120917 0.50000000000000 114.818 > 21 40 In 0.50152250529977 0.63337406120917 0.50000000000000 114.818 > 21 41 In 0.49847749470023 0.13337406120917 0.00000000000000 114.818 > 25 42 In 0.99847749470023 0.13337406120917 0.00000000000000 114.818 > 25 43 In 0.49847749470023 0.63337406120917 0.00000000000000 114.818 > 25 44 In 0.99847749470023 0.63337406120917 0.00000000000000 114.818 > 25 45 In 0.00152250529977 0.36662593879083 0.00000000000000 114.818 > 29 46 In 0.50152250529977 0.36662593879083 0.00000000000000 114.818 > 29 47 In 0.00152250529977 0.86662593879083 0.00000000000000 114.818 > 29 48 In 0.50152250529977 0.86662593879083 0.00000000000000 114.818 > 29 49 Te 0.11229256958351 0.46792871746927 0.50000000000000 127.600 > 49 50 Te 0.61229256958351 0.46792871746927 0.50000000000000 127.600 > 49 51 Te 0.11229256958351 0.96792871746927 0.50000000000000 127.600 > 49 52 Te 0.61229256958351 0.96792871746927 0.50000000000000 127.600 > 49 53 Te 0.38770743041649 0.03207128253073 0.50000000000000 127.600 > 53 54 Te 0.88770743041649 0.03207128253073 0.50000000000000 127.600 > 53 55 Te 0.38770743041649 0.53207128253073 0.50000000000000 127.600 > 53 56 Te 0.88770743041649 0.53207128253073 0.50000000000000 127.600 > 53 57 Te 0.11229256958351 0.03207128253073 0.00000000000000 127.600 > 57 58 Te 0.61229256958351 0.03207128253073 0.00000000000000 127.600 > 57 59 Te 0.11229256958351 0.53207128253073 0.00000000000000 127.600 > 57 60 Te 0.61229256958351 0.53207128253073 0.00000000000000 127.600 > 57 61 Te 0.38770743041649 0.46792871746927 0.00000000000000 127.600 > 61 62 Te 0.88770743041649 0.46792871746927 0.00000000000000 127.600 > 61 63 Te 0.38770743041649 0.96792871746927 0.00000000000000 127.600 > 61 64 Te 0.88770743041649 0.96792871746927 0.00000000000000 127.600 > 61 65 Te 0.37500000000000 0.12500000000000 0.81285466167819 127.600 > 65 66 Te 0.87500000000000 0.12500000000000 0.81285466167819 127.600 > 65 67 Te 0.37500000000000 0.62500000000000 0.81285466167819 127.600 > 65 68 Te 0.87500000000000 0.62500000000000 0.81285466167819 127.600 > 65 69 Te 0.37500000000000 0.37500000000000 0.68714533832181 127.600 > 69 70 Te 0.87500000000000 0.37500000000000 0.68714533832181 127.600 > 69 71 Te 0.37500000000000 0.87500000000000 0.68714533832181 127.600 > 69 72 Te 0.87500000000000 0.87500000000000 0.68714533832181 127.600 > 69 73 Te 0.37500000000000 0.12500000000000 0.18714533832181 127.600 > 73 74 Te 0.87500000000000 0.12500000000000 0.18714533832181 127.600 > 73 75 Te 0.37500000000000 0.62500000000000 0.18714533832181 127.600 > 73 76 Te 0.87500000000000 0.62500000000000 0.18714533832181 127.600 > 73 77 Te 0.37500000000000 0.37500000000000 0.31285466167819 127.600 > 77 78 Te 0.87500000000000 0.37500000000000 0.31285466167819 127.600 > 77 79 Te 0.37500000000000 0.87500000000000 0.31285466167819 127.600 > 77 80 Te 0.87500000000000 0.87500000000000 0.31285466167819 127.600 > 77 81 Te 0.36229256958351 0.21792871746927 0.50000000000000 127.600 > 49 82 Te 0.86229256958351 0.21792871746927 0.50000000000000 127.600 > 49 83 Te 0.36229256958351 0.71792871746927 0.50000000000000 127.600 > 49 84 Te 0.86229256958351 0.71792871746927 0.50000000000000 127.600 > 49 85 Te 0.13770743041649 0.28207128253073 0.50000000000000 127.600 > 53 86 Te 0.63770743041649 0.28207128253073 0.50000000000000 127.600 > 53 87 Te 0.13770743041649 0.78207128253073 0.50000000000000 127.600 > 53 88 Te 0.63770743041649 0.78207128253073 0.50000000000000 127.600 > 53 89 Te 0.36229256958351 0.28207128253073 0.00000000000000 127.600 > 57 90 Te 0.86229256958351 0.28207128253073 0.00000000000000 127.600 > 57 91 Te 0.36229256958351 0.78207128253073 0.00000000000000 127.600 > 57 92 Te 0.86229256958351 0.78207128253073 0.00000000000000 127.600 > 57 93 Te 0.13770743041649 0.21792871746927 0.00000000000000 127.600 > 61 94 Te 0.63770743041649 0.21792871746927 0.00000000000000 127.600 > 61 95 Te 0.13770743041649 0.71792871746927 0.00000000000000 127.600 > 61 96 Te 0.63770743041649 0.71792871746927 0.00000000000000 127.600 > 61 97 Te 0.12500000000000 0.37500000000000 0.81285466167819 127.600 > 65 98 Te 0.62500000000000 0.37500000000000 0.81285466167819 127.600 > 65 99 Te 0.12500000000000 0.87500000000000 0.81285466167819 127.600 > 65 100 Te 0.62500000000000 0.87500000000000 0.81285466167819 127.600 > 65 101 Te 0.12500000000000 0.12500000000000 0.68714533832181 127.600 > 69 102 Te 0.62500000000000 0.12500000000000 0.68714533832181 127.600 > 69 103 Te 0.12500000000000 0.62500000000000 0.68714533832181 127.600 > 69 104 Te 0.62500000000000 0.62500000000000 0.68714533832181 127.600 > 69 105 Te 0.12500000000000 0.37500000000000 0.18714533832181 127.600 > 73 106 Te 0.62500000000000 0.37500000000000 0.18714533832181 127.600 > 73 107 Te 0.12500000000000 0.87500000000000 0.18714533832181 127.600 > 73 108 Te 0.62500000000000 0.87500000000000 0.18714533832181 127.600 > 73 109 Te 0.12500000000000 0.12500000000000 0.31285466167819 127.600 > 77 110 Te 0.62500000000000 0.12500000000000 0.31285466167819 127.600 > 77 111 Te 0.12500000000000 0.62500000000000 0.31285466167819 127.600 > 77 112 Te 0.62500000000000 0.62500000000000 0.31285466167819 127.600 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 13.3634098 0.0000000 0.0000000 0.0000000 9.0163747 0.0000000 0.0000000 0.0000000 9.0756274-------------------------- Born effective charges -------------------------- 1 Sr 2.0558065 0.0000000 0.0000000 0.0000000 2.9817119 0.0000000 0.0000000 0.0000000 3.0748034 2 Sr 2.0558065 0.0000000 0.0000000 0.0000000 2.9817119 0.0000000 0.0000000 0.0000000 3.0748034 3 In 3.8294085 -0.4696751 0.0000000 0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 4 In 3.8294085 -0.4696751 0.0000000 0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 5 In 3.8294085 0.4696751 0.0000000 -0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 6 In 3.8294085 0.4696751 0.0000000 -0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 7 Te -2.4206008 0.2422119 0.0000000 0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 8 Te -2.4206008 0.2422119 0.0000000 0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 9 Te -2.4206008 -0.2422119 0.0000000 -0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 10 Te -2.4206008 -0.2422119 0.0000000 -0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 11 Te -2.4367109 0.2391292 0.0000000 0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 12 Te -2.4367109 -0.2391292 0.0000000 -0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 13 Te -2.4367109 0.2391292 0.0000000 0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 14 Te -2.4367109 -0.2391292 0.0000000 -0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988----------------------------------------------------------------------------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[ 17, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 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[ 65, 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: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5".--------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperatures: 0.0 300.0 Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330----------- None of ph-ph interaction calculation was performed. -----------Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 04:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 04:54:23]-------------------------Compiled with OpenMP support (max 128 threads).Running in phono3py.load mode.Python version 3.14.2Spglib version 2.6.1----------------------------- General settings -----------------------------Run mode: conductivity-RTAHDF5 data compression filter: gzipCrystal structure was read from "phono3py.yaml".Supercell (dim): [2 2 1]Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.]Spacegroup: Cccm (66)------------------------------ primitive cell ------------------------------Lattice vectors: a 3.551506165000000 -5.802500895000000 0.000000000000000 b 3.551506165000000 5.802500895000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 2 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 3 In 0.26370311181882 0.73020686698212 0.50000000000000 114.818 4 In 0.73629688818118 0.26979313301788 0.50000000000000 114.818 5 In 0.73020686698212 0.26370311181882 0.00000000000000 114.818 6 In 0.26979313301788 0.73629688818118 0.00000000000000 114.818 7 Te 0.28872770422849 0.16044257410555 0.50000000000000 127.600 8 Te 0.71127229577151 0.83955742589445 0.50000000000000 127.600 9 Te 0.16044257410555 0.28872770422849 0.00000000000000 127.600 10 Te 0.83955742589445 0.71127229577151 0.00000000000000 127.600 11 Te 0.50000000000000 0.00000000000000 0.81285466167819 127.600 12 Te 0.00000000000000 0.50000000000000 0.68714533832181 127.600 13 Te 0.50000000000000 0.00000000000000 0.18714533832181 127.600 14 Te 0.00000000000000 0.50000000000000 0.31285466167819 127.600-------------------------------- supercell ---------------------------------Lattice vectors: a 14.206024660000001 0.000000000000000 0.000000000000000 b 0.000000000000000 23.210003579999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.725554649999999Atomic positions (fractional): 1 Sr 0.00000000000000 0.00000000000000 0.75000000000000 87.620 > 1 2 Sr 0.50000000000000 0.00000000000000 0.75000000000000 87.620 > 1 3 Sr 0.00000000000000 0.50000000000000 0.75000000000000 87.620 > 1 4 Sr 0.50000000000000 0.50000000000000 0.75000000000000 87.620 > 1 5 Sr 0.00000000000000 0.00000000000000 0.25000000000000 87.620 > 5 6 Sr 0.50000000000000 0.00000000000000 0.25000000000000 87.620 > 5 7 Sr 0.00000000000000 0.50000000000000 0.25000000000000 87.620 > 5 8 Sr 0.50000000000000 0.50000000000000 0.25000000000000 87.620 > 5 9 Sr 0.25000000000000 0.25000000000000 0.75000000000000 87.620 > 1 10 Sr 0.75000000000000 0.25000000000000 0.75000000000000 87.620 > 1 11 Sr 0.25000000000000 0.75000000000000 0.75000000000000 87.620 > 1 12 Sr 0.75000000000000 0.75000000000000 0.75000000000000 87.620 > 1 13 Sr 0.25000000000000 0.25000000000000 0.25000000000000 87.620 > 5 14 Sr 0.75000000000000 0.25000000000000 0.25000000000000 87.620 > 5 15 Sr 0.25000000000000 0.75000000000000 0.25000000000000 87.620 > 5 16 Sr 0.75000000000000 0.75000000000000 0.25000000000000 87.620 > 5 17 In 0.24847749470023 0.11662593879083 0.50000000000000 114.818 > 17 18 In 0.74847749470023 0.11662593879083 0.50000000000000 114.818 > 17 19 In 0.24847749470023 0.61662593879083 0.50000000000000 114.818 > 17 20 In 0.74847749470023 0.61662593879083 0.50000000000000 114.818 > 17 21 In 0.25152250529977 0.38337406120917 0.50000000000000 114.818 > 21 22 In 0.75152250529977 0.38337406120917 0.50000000000000 114.818 > 21 23 In 0.25152250529977 0.88337406120917 0.50000000000000 114.818 > 21 24 In 0.75152250529977 0.88337406120917 0.50000000000000 114.818 > 21 25 In 0.24847749470023 0.38337406120917 0.00000000000000 114.818 > 25 26 In 0.74847749470023 0.38337406120917 0.00000000000000 114.818 > 25 27 In 0.24847749470023 0.88337406120917 0.00000000000000 114.818 > 25 28 In 0.74847749470023 0.88337406120917 0.00000000000000 114.818 > 25 29 In 0.25152250529977 0.11662593879083 0.00000000000000 114.818 > 29 30 In 0.75152250529977 0.11662593879083 0.00000000000000 114.818 > 29 31 In 0.25152250529977 0.61662593879083 0.00000000000000 114.818 > 29 32 In 0.75152250529977 0.61662593879083 0.00000000000000 114.818 > 29 33 In 0.49847749470023 0.36662593879083 0.50000000000000 114.818 > 17 34 In 0.99847749470023 0.36662593879083 0.50000000000000 114.818 > 17 35 In 0.49847749470023 0.86662593879083 0.50000000000000 114.818 > 17 36 In 0.99847749470023 0.86662593879083 0.50000000000000 114.818 > 17 37 In 0.00152250529977 0.13337406120917 0.50000000000000 114.818 > 21 38 In 0.50152250529977 0.13337406120917 0.50000000000000 114.818 > 21 39 In 0.00152250529977 0.63337406120917 0.50000000000000 114.818 > 21 40 In 0.50152250529977 0.63337406120917 0.50000000000000 114.818 > 21 41 In 0.49847749470023 0.13337406120917 0.00000000000000 114.818 > 25 42 In 0.99847749470023 0.13337406120917 0.00000000000000 114.818 > 25 43 In 0.49847749470023 0.63337406120917 0.00000000000000 114.818 > 25 44 In 0.99847749470023 0.63337406120917 0.00000000000000 114.818 > 25 45 In 0.00152250529977 0.36662593879083 0.00000000000000 114.818 > 29 46 In 0.50152250529977 0.36662593879083 0.00000000000000 114.818 > 29 47 In 0.00152250529977 0.86662593879083 0.00000000000000 114.818 > 29 48 In 0.50152250529977 0.86662593879083 0.00000000000000 114.818 > 29 49 Te 0.11229256958351 0.46792871746927 0.50000000000000 127.600 > 49 50 Te 0.61229256958351 0.46792871746927 0.50000000000000 127.600 > 49 51 Te 0.11229256958351 0.96792871746927 0.50000000000000 127.600 > 49 52 Te 0.61229256958351 0.96792871746927 0.50000000000000 127.600 > 49 53 Te 0.38770743041649 0.03207128253073 0.50000000000000 127.600 > 53 54 Te 0.88770743041649 0.03207128253073 0.50000000000000 127.600 > 53 55 Te 0.38770743041649 0.53207128253073 0.50000000000000 127.600 > 53 56 Te 0.88770743041649 0.53207128253073 0.50000000000000 127.600 > 53 57 Te 0.11229256958351 0.03207128253073 0.00000000000000 127.600 > 57 58 Te 0.61229256958351 0.03207128253073 0.00000000000000 127.600 > 57 59 Te 0.11229256958351 0.53207128253073 0.00000000000000 127.600 > 57 60 Te 0.61229256958351 0.53207128253073 0.00000000000000 127.600 > 57 61 Te 0.38770743041649 0.46792871746927 0.00000000000000 127.600 > 61 62 Te 0.88770743041649 0.46792871746927 0.00000000000000 127.600 > 61 63 Te 0.38770743041649 0.96792871746927 0.00000000000000 127.600 > 61 64 Te 0.88770743041649 0.96792871746927 0.00000000000000 127.600 > 61 65 Te 0.37500000000000 0.12500000000000 0.81285466167819 127.600 > 65 66 Te 0.87500000000000 0.12500000000000 0.81285466167819 127.600 > 65 67 Te 0.37500000000000 0.62500000000000 0.81285466167819 127.600 > 65 68 Te 0.87500000000000 0.62500000000000 0.81285466167819 127.600 > 65 69 Te 0.37500000000000 0.37500000000000 0.68714533832181 127.600 > 69 70 Te 0.87500000000000 0.37500000000000 0.68714533832181 127.600 > 69 71 Te 0.37500000000000 0.87500000000000 0.68714533832181 127.600 > 69 72 Te 0.87500000000000 0.87500000000000 0.68714533832181 127.600 > 69 73 Te 0.37500000000000 0.12500000000000 0.18714533832181 127.600 > 73 74 Te 0.87500000000000 0.12500000000000 0.18714533832181 127.600 > 73 75 Te 0.37500000000000 0.62500000000000 0.18714533832181 127.600 > 73 76 Te 0.87500000000000 0.62500000000000 0.18714533832181 127.600 > 73 77 Te 0.37500000000000 0.37500000000000 0.31285466167819 127.600 > 77 78 Te 0.87500000000000 0.37500000000000 0.31285466167819 127.600 > 77 79 Te 0.37500000000000 0.87500000000000 0.31285466167819 127.600 > 77 80 Te 0.87500000000000 0.87500000000000 0.31285466167819 127.600 > 77 81 Te 0.36229256958351 0.21792871746927 0.50000000000000 127.600 > 49 82 Te 0.86229256958351 0.21792871746927 0.50000000000000 127.600 > 49 83 Te 0.36229256958351 0.71792871746927 0.50000000000000 127.600 > 49 84 Te 0.86229256958351 0.71792871746927 0.50000000000000 127.600 > 49 85 Te 0.13770743041649 0.28207128253073 0.50000000000000 127.600 > 53 86 Te 0.63770743041649 0.28207128253073 0.50000000000000 127.600 > 53 87 Te 0.13770743041649 0.78207128253073 0.50000000000000 127.600 > 53 88 Te 0.63770743041649 0.78207128253073 0.50000000000000 127.600 > 53 89 Te 0.36229256958351 0.28207128253073 0.00000000000000 127.600 > 57 90 Te 0.86229256958351 0.28207128253073 0.00000000000000 127.600 > 57 91 Te 0.36229256958351 0.78207128253073 0.00000000000000 127.600 > 57 92 Te 0.86229256958351 0.78207128253073 0.00000000000000 127.600 > 57 93 Te 0.13770743041649 0.21792871746927 0.00000000000000 127.600 > 61 94 Te 0.63770743041649 0.21792871746927 0.00000000000000 127.600 > 61 95 Te 0.13770743041649 0.71792871746927 0.00000000000000 127.600 > 61 96 Te 0.63770743041649 0.71792871746927 0.00000000000000 127.600 > 61 97 Te 0.12500000000000 0.37500000000000 0.81285466167819 127.600 > 65 98 Te 0.62500000000000 0.37500000000000 0.81285466167819 127.600 > 65 99 Te 0.12500000000000 0.87500000000000 0.81285466167819 127.600 > 65 100 Te 0.62500000000000 0.87500000000000 0.81285466167819 127.600 > 65 101 Te 0.12500000000000 0.12500000000000 0.68714533832181 127.600 > 69 102 Te 0.62500000000000 0.12500000000000 0.68714533832181 127.600 > 69 103 Te 0.12500000000000 0.62500000000000 0.68714533832181 127.600 > 69 104 Te 0.62500000000000 0.62500000000000 0.68714533832181 127.600 > 69 105 Te 0.12500000000000 0.37500000000000 0.18714533832181 127.600 > 73 106 Te 0.62500000000000 0.37500000000000 0.18714533832181 127.600 > 73 107 Te 0.12500000000000 0.87500000000000 0.18714533832181 127.600 > 73 108 Te 0.62500000000000 0.87500000000000 0.18714533832181 127.600 > 73 109 Te 0.12500000000000 0.12500000000000 0.31285466167819 127.600 > 77 110 Te 0.62500000000000 0.12500000000000 0.31285466167819 127.600 > 77 111 Te 0.12500000000000 0.62500000000000 0.31285466167819 127.600 > 77 112 Te 0.62500000000000 0.62500000000000 0.31285466167819 127.600 > 77----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 13.3634098 0.0000000 0.0000000 0.0000000 9.0163747 0.0000000 0.0000000 0.0000000 9.0756274-------------------------- Born effective charges -------------------------- 1 Sr 2.0558065 0.0000000 0.0000000 0.0000000 2.9817119 0.0000000 0.0000000 0.0000000 3.0748034 2 Sr 2.0558065 0.0000000 0.0000000 0.0000000 2.9817119 0.0000000 0.0000000 0.0000000 3.0748034 3 In 3.8294085 -0.4696751 0.0000000 0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 4 In 3.8294085 -0.4696751 0.0000000 0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 5 In 3.8294085 0.4696751 0.0000000 -0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 6 In 3.8294085 0.4696751 0.0000000 -0.0133780 2.6136115 0.0000000 0.0000000 0.0000000 2.4899265 7 Te -2.4206008 0.2422119 0.0000000 0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 8 Te -2.4206008 0.2422119 0.0000000 0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 9 Te -2.4206008 -0.2422119 0.0000000 -0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 10 Te -2.4206008 -0.2422119 0.0000000 -0.2219971 -2.2670005 0.0000000 0.0000000 0.0000000 -1.7991294 11 Te -2.4367109 0.2391292 0.0000000 0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 12 Te -2.4367109 -0.2391292 0.0000000 -0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 13 Te -2.4367109 0.2391292 0.0000000 0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988 14 Te -2.4367109 -0.2391292 0.0000000 -0.3456655 -1.8374669 0.0000000 0.0000000 0.0000000 -2.2281988----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx)Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings ---------------------------Non-analytical term correction (NAC): TrueNAC unit conversion factor: 14.39965BZ integration: Tetrahedron-methodTemperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0Cutoff frequency: 0.01Frequency conversion factor to THz: 15.63330Length for sampling mesh generation: 50.00Generating grid system ... [ 8 8 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: 309, Lambda: 0.18Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/63) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.897 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.428 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.415 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.748 ( 0.000 0.000 0.000) 0.000 2.774 ( 0.000 0.000 0.000) 0.000 3.117 ( 0.000 0.000 0.000) 0.000 3.175 ( 0.000 0.000 0.000) 0.000 3.257 ( 0.000 0.000 0.000) 0.000 3.461 ( 0.000 0.000 0.000) 0.000 3.553 ( 0.000 0.000 0.000) 0.000 3.713 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 4.096 ( 0.000 0.000 0.000) 0.000 4.105 ( 0.000 0.000 0.000) 0.000 4.137 ( 0.000 0.000 0.000) 0.000 4.182 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.990 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.252 ( 0.000 0.000 0.000) 0.000 5.774 ( 0.000 0.000 0.000) 0.000 5.787 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/63) =======================q-point: ( 0.12 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.314 ( 13.906 -5.920 0.000) 15.114 0.331 ( 16.851 -2.073 0.000) 16.978 0.637 ( 24.697 -14.033 0.000) 28.406 0.991 ( 6.843 -2.387 0.000) 7.247 1.034 ( 1.559 0.021 0.000) 1.559 1.074 ( 0.974 -1.957 0.000) 2.186 1.126 ( -4.780 -3.347 0.000) 5.835 1.148 ( 7.348 -3.103 0.000) 7.977 1.356 ( -1.225 -0.220 0.000) 1.245 1.371 ( 3.486 5.175 0.000) 6.239 1.518 ( -3.377 0.488 0.000) 3.412 1.539 ( 3.151 -9.948 0.000) 10.435 1.705 ( 2.130 -1.247 0.000) 2.468 1.730 ( -0.418 2.043 0.000) 2.085 1.802 ( 1.302 -2.672 0.000) 2.973 2.152 ( 0.019 0.005 0.000) 0.020 2.273 ( -2.298 -0.586 0.000) 2.371 2.440 ( 2.323 -0.008 0.000) 2.323 2.460 ( -9.760 0.205 0.000) 9.763 2.494 ( -12.146 -0.262 0.000) 12.149 2.683 ( 0.622 -0.368 0.000) 0.723 2.726 ( -0.438 4.297 0.000) 4.319 2.906 ( -0.243 -7.173 0.000) 7.177 3.105 ( -0.849 0.904 0.000) 1.240 3.196 ( 2.596 3.507 0.000) 4.363 3.283 ( 1.171 -4.584 0.000) 4.731 3.485 ( -1.055 -2.022 0.000) 2.280 3.552 ( -0.002 0.148 0.000) 0.148 3.710 ( -0.522 -0.081 0.000) 0.528 3.757 ( -3.697 -0.715 0.000) 3.766 4.138 ( 0.139 -0.041 0.000) 0.145 4.139 ( 1.763 3.028 0.000) 3.504 4.188 ( 0.040 0.044 0.000) 0.060 4.193 ( 2.604 -1.451 0.000) 2.981 4.333 ( 1.230 -0.201 0.000) 1.246 4.459 ( 6.477 -1.513 0.000) 6.652 4.899 ( 1.497 -0.019 0.000) 1.497 5.057 ( 4.895 0.481 0.000) 4.918 5.232 ( -2.314 -0.261 0.000) 2.329 5.373 ( 2.143 1.082 0.000) 2.400 5.742 ( -3.506 0.513 0.000) 3.543 5.753 ( -3.579 -0.285 0.000) 3.590======================= Grid point 2 (3/63) =======================q-point: ( 0.25 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.608 ( 11.753 -6.099 0.000) 13.241 0.616 ( 11.474 -2.747 0.000) 11.799 0.990 ( -3.572 0.196 0.000) 3.578 1.101 ( 10.858 -9.301 0.000) 14.297 1.133 ( -0.844 -4.817 0.000) 4.891 1.143 ( 11.129 1.569 0.000) 11.239 1.159 ( 4.323 -2.196 0.000) 4.848 1.312 ( 0.109 0.188 0.000) 0.218 1.377 ( 2.440 4.012 0.000) 4.696 1.378 ( 5.598 -2.742 0.000) 6.234 1.507 ( 6.126 -2.255 0.000) 6.528 1.651 ( -0.758 0.069 0.000) 0.761 1.749 ( 1.808 -1.536 0.000) 2.372 1.750 ( 3.587 -7.136 0.000) 7.987 1.884 ( 2.081 -5.521 0.000) 5.900 2.154 ( 0.479 0.420 0.000) 0.637 2.234 ( -2.684 -0.492 0.000) 2.729 2.249 ( -12.726 -1.659 0.000) 12.834 2.298 ( -11.536 -2.061 0.000) 11.719 2.479 ( 1.567 -0.058 0.000) 1.568 2.670 ( -1.273 3.030 0.000) 3.286 2.695 ( 0.163 -0.309 0.000) 0.350 2.934 ( -0.520 -0.640 0.000) 0.825 3.069 ( -1.427 1.682 0.000) 2.206 3.203 ( -0.791 -0.952 0.000) 1.238 3.362 ( 4.212 -0.708 0.000) 4.272 3.509 ( 2.655 -0.182 0.000) 2.661 3.551 ( 0.116 0.200 0.000) 0.231 3.688 ( -4.953 -0.702 0.000) 5.003 3.695 ( -1.510 -0.329 0.000) 1.546 4.096 ( -1.552 2.956 0.000) 3.339 4.143 ( 0.314 -0.118 0.000) 0.336 4.186 ( -0.139 0.186 0.000) 0.232 4.255 ( 1.532 -1.199 0.000) 1.945 4.412 ( 6.903 -0.764 0.000) 6.945 4.599 ( 5.016 -3.850 0.000) 6.324 4.938 ( 2.782 -0.163 0.000) 2.787 5.159 ( 6.752 0.596 0.000) 6.778 5.185 ( -3.280 -0.416 0.000) 3.306 5.388 ( 1.319 3.142 0.000) 3.408 5.655 ( -5.142 -0.144 0.000) 5.144 5.679 ( -5.357 -0.847 0.000) 5.423======================= Grid point 3 (4/63) =======================q-point: ( 0.38 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.750 ( 1.242 -0.716 0.000) 1.433 0.838 ( 6.516 -5.318 0.000) 8.411 0.941 ( -1.472 0.252 0.000) 1.494 1.181 ( 1.062 -3.806 0.000) 3.952 1.236 ( 1.233 0.628 0.000) 1.384 1.244 ( 2.854 -1.148 0.000) 3.076 1.258 ( 4.584 -1.299 0.000) 4.764 1.358 ( -0.033 3.878 0.000) 3.878 1.427 ( 3.656 -5.115 0.000) 6.287 1.437 ( 10.104 4.282 0.000) 10.974 1.605 ( -1.550 1.938 0.000) 2.482 1.651 ( 1.933 0.261 0.000) 1.950 1.814 ( 1.827 0.664 0.000) 1.944 1.912 ( 4.392 -7.308 0.000) 8.526 1.967 ( -1.815 -6.717 0.000) 6.958 2.129 ( -6.338 -4.151 0.000) 7.576 2.142 ( -1.506 2.155 0.000) 2.630 2.168 ( -0.654 -5.572 0.000) 5.610 2.205 ( -0.679 -1.268 0.000) 1.438 2.485 ( -0.413 0.899 0.000) 0.990 2.586 ( -5.547 3.324 0.000) 6.467 2.698 ( -0.094 -0.318 0.000) 0.331 2.961 ( 4.667 0.796 0.000) 4.735 3.029 ( -0.980 1.335 0.000) 1.656 3.166 ( -4.666 -1.420 0.000) 4.877 3.447 ( 4.897 0.469 0.000) 4.919 3.552 ( 0.160 0.133 0.000) 0.207 3.571 ( 3.815 0.212 0.000) 3.821 3.598 ( -5.158 0.190 0.000) 5.161 3.668 ( -2.440 -1.130 0.000) 2.689 4.043 ( -1.214 1.865 0.000) 2.226 4.152 ( 0.488 -0.233 0.000) 0.540 4.178 ( -0.419 0.330 0.000) 0.534 4.285 ( 0.611 -1.211 0.000) 1.357 4.549 ( 6.637 -0.830 0.000) 6.689 4.697 ( 2.215 -2.189 0.000) 3.114 4.997 ( 3.565 -0.285 0.000) 3.576 5.128 ( -3.540 -0.224 0.000) 3.548 5.244 ( 2.225 1.723 0.000) 2.814 5.355 ( 1.655 3.501 0.000) 3.872 5.570 ( -5.832 -0.976 0.000) 5.913 5.618 ( -1.983 -1.341 0.000) 2.394======================= Grid point 4 (5/63) =======================q-point: (-0.50 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.742 ( -0.000 -0.000 0.000) 0.000 0.915 ( 0.000 -0.000 0.000) 0.000 0.940 ( 0.000 -0.000 0.000) 0.000 1.234 ( 0.000 -0.000 0.000) 0.000 1.256 ( 0.000 -0.000 0.000) 0.000 1.275 ( -0.000 -0.000 0.000) 0.000 1.300 ( 0.000 -0.000 0.000) 0.000 1.314 ( -0.000 0.000 0.000) 0.000 1.460 ( 0.000 -0.000 0.000) 0.000 1.566 ( -0.000 -0.000 0.000) 0.000 1.578 ( 0.000 -0.000 0.000) 0.000 1.678 ( 0.000 -0.000 0.000) 0.000 1.764 ( -0.000 -0.000 0.000) 0.000 1.939 ( -0.000 -0.000 0.000) 0.000 2.034 ( 0.000 -0.000 0.000) 0.000 2.070 ( -0.000 -0.000 0.000) 0.000 2.114 ( 0.000 -0.000 0.000) 0.000 2.217 ( -0.000 -0.000 0.000) 0.000 2.331 ( -0.000 -0.000 0.000) 0.000 2.431 ( 0.000 -0.000 0.000) 0.000 2.468 ( -0.000 -0.000 0.000) 0.000 2.699 ( 0.000 -0.000 0.000) 0.000 3.013 ( 0.000 -0.000 0.000) 0.000 3.040 ( -0.000 -0.000 0.000) 0.000 3.100 ( 0.000 -0.000 0.000) 0.000 3.505 ( -0.000 -0.000 0.000) 0.000 3.530 ( 0.000 -0.000 0.000) 0.000 3.553 ( 0.000 -0.000 0.000) 0.000 3.619 ( -0.000 -0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 4.021 ( 0.000 -0.000 0.000) 0.000 4.163 ( -0.000 0.000 0.000) 0.000 4.168 ( 0.000 -0.000 0.000) 0.000 4.298 ( 0.000 -0.000 0.000) 0.000 4.623 ( -0.000 -0.000 0.000) 0.000 4.726 ( 0.000 -0.000 0.000) 0.000 5.064 ( 0.000 -0.000 0.000) 0.000 5.065 ( -0.000 0.000 0.000) 0.000 5.222 ( 0.000 -0.000 0.000) 0.000 5.386 ( -0.000 -0.000 0.000) 0.000 5.505 ( 0.000 -0.000 0.000) 0.000 5.613 ( 0.000 -0.000 0.000) 0.000======================= Grid point 10 (6/63) =======================q-point: ( 0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.538 ( 13.487 -0.000 0.000) 13.487 0.626 ( 14.828 -0.000 0.000) 14.828 0.949 ( 15.099 -0.000 0.000) 15.099 1.002 ( -4.448 0.000 0.000) 4.448 1.072 ( 0.649 -0.000 0.000) 0.649 1.132 ( 6.195 -0.000 0.000) 6.195 1.184 ( 12.102 -0.000 0.000) 12.102 1.279 ( 8.068 -0.000 0.000) 8.068 1.352 ( 2.611 -0.000 0.000) 2.611 1.491 ( 3.763 -0.000 0.000) 3.763 1.508 ( 3.257 -0.000 0.000) 3.257 1.513 ( 4.820 -0.000 0.000) 4.820 1.721 ( -1.612 0.000 0.000) 1.612 1.741 ( 2.282 -0.000 0.000) 2.282 1.811 ( 1.965 -0.000 0.000) 1.965 2.159 ( 0.937 -0.000 0.000) 0.937 2.227 ( -2.602 0.000 0.000) 2.602 2.237 ( -14.728 0.000 0.000) 14.728 2.266 ( -11.856 0.000 0.000) 11.856 2.477 ( 1.742 -0.000 0.000) 1.742 2.694 ( 0.599 -0.000 0.000) 0.599 2.720 ( -3.647 0.000 0.000) 3.647 2.910 ( 3.306 -0.000 0.000) 3.306 3.087 ( -1.738 0.000 0.000) 1.738 3.188 ( -2.217 0.000 0.000) 2.217 3.358 ( 6.476 -0.000 0.000) 6.476 3.505 ( 2.685 -0.000 0.000) 2.685 3.554 ( 0.070 -0.000 0.000) 0.070 3.679 ( -4.535 0.000 0.000) 4.535 3.694 ( -1.469 0.000 0.000) 1.469 4.142 ( 0.297 -0.000 0.000) 0.297 4.145 ( -1.209 0.000 0.000) 1.209 4.188 ( -0.062 0.000 0.000) 0.062 4.230 ( 0.222 -0.000 0.000) 0.222 4.408 ( 7.457 -0.000 0.000) 7.457 4.538 ( 5.583 -0.000 0.000) 5.583 4.936 ( 2.711 -0.000 0.000) 2.711 5.168 ( 6.821 -0.000 0.000) 6.821 5.180 ( -3.175 0.000 0.000) 3.175 5.431 ( 2.665 -0.000 0.000) 2.665 5.656 ( -6.213 0.000 0.000) 6.213 5.667 ( -5.495 0.000 0.000) 5.495======================= Grid point 11 (7/63) =======================q-point: ( 0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.756 ( 9.355 -2.039 0.000) 9.575 0.818 ( 9.089 5.640 0.000) 10.696 0.957 ( 0.030 0.722 0.000) 0.722 1.105 ( 1.924 -2.012 0.000) 2.784 1.135 ( 2.394 -7.104 0.000) 7.496 1.242 ( 5.395 0.048 0.000) 5.395 1.267 ( 1.277 0.333 0.000) 1.320 1.342 ( 1.391 -1.891 0.000) 2.347 1.484 ( 2.000 7.165 0.000) 7.439 1.501 ( 11.421 1.661 0.000) 11.541 1.616 ( -2.339 -1.661 0.000) 2.868 1.668 ( 3.076 0.831 0.000) 3.186 1.745 ( 4.622 -6.328 0.000) 7.836 1.820 ( 11.522 -0.935 0.000) 11.560 1.863 ( 1.935 -1.469 0.000) 2.430 2.060 ( -11.061 -1.911 0.000) 11.225 2.070 ( -2.980 -2.924 0.000) 4.175 2.172 ( -2.375 0.626 0.000) 2.456 2.190 ( 1.349 -0.226 0.000) 1.368 2.498 ( 0.563 0.248 0.000) 0.615 2.639 ( -4.574 1.399 0.000) 4.783 2.701 ( 0.545 0.349 0.000) 0.647 2.975 ( 4.695 0.370 0.000) 4.709 3.046 ( -2.466 0.347 0.000) 2.490 3.142 ( -3.984 -0.657 0.000) 4.038 3.462 ( 5.670 0.627 0.000) 5.704 3.555 ( 0.092 0.082 0.000) 0.123 3.562 ( 2.196 -0.288 0.000) 2.215 3.608 ( -2.310 0.036 0.000) 2.310 3.656 ( -2.772 -0.099 0.000) 2.774 4.107 ( -0.858 3.405 0.000) 3.511 4.149 ( 0.468 -0.064 0.000) 0.472 4.184 ( -0.340 0.162 0.000) 0.377 4.236 ( -0.658 -2.837 0.000) 2.913 4.545 ( 7.414 0.263 0.000) 7.418 4.643 ( 4.126 -2.062 0.000) 4.613 4.992 ( 3.593 -0.115 0.000) 3.595 5.124 ( -3.198 -0.096 0.000) 3.200 5.275 ( 4.428 0.870 0.000) 4.513 5.409 ( -4.482 1.213 0.000) 4.643 5.564 ( -4.929 0.387 0.000) 4.944 5.597 ( -0.123 -0.710 0.000) 0.720======================= Grid point 12 (8/63) =======================q-point: ( 0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.829 ( 3.069 7.615 0.000) 8.210 0.892 ( 4.309 -0.880 0.000) 4.398 0.981 ( 3.751 2.128 0.000) 4.313 1.175 ( 2.514 -2.171 0.000) 3.322 1.228 ( 0.205 -3.789 0.000) 3.795 1.273 ( -1.259 -2.933 0.000) 3.192 1.295 ( 0.967 0.992 0.000) 1.385 1.373 ( -2.710 -3.837 0.000) 4.697 1.429 ( 1.295 7.539 0.000) 7.650 1.558 ( -3.969 -1.559 0.000) 4.264 1.604 ( -0.497 1.704 0.000) 1.775 1.688 ( 2.958 0.820 0.000) 3.070 1.763 ( -5.404 -0.151 0.000) 5.406 1.928 ( 6.206 -6.618 0.000) 9.072 1.965 ( 5.505 2.241 0.000) 5.944 2.103 ( -4.013 0.904 0.000) 4.113 2.105 ( 7.135 -1.240 0.000) 7.242 2.222 ( 12.287 -5.551 0.000) 13.483 2.231 ( 2.871 0.903 0.000) 3.009 2.487 ( -0.469 1.355 0.000) 1.434 2.515 ( -6.443 3.919 0.000) 7.541 2.710 ( 1.100 0.815 0.000) 1.369 3.003 ( -2.333 -0.711 0.000) 2.439 3.046 ( -3.101 0.412 0.000) 3.128 3.093 ( 4.581 -0.430 0.000) 4.601 3.509 ( -2.986 0.415 0.000) 3.015 3.545 ( 2.233 0.943 0.000) 2.424 3.554 ( -0.085 0.082 0.000) 0.118 3.608 ( -2.092 -0.510 0.000) 2.153 3.654 ( 4.207 0.726 0.000) 4.269 4.057 ( -0.240 3.344 0.000) 3.353 4.159 ( 0.544 -0.137 0.000) 0.562 4.173 ( -0.544 0.305 0.000) 0.623 4.263 ( -0.368 -3.163 0.000) 3.184 4.634 ( 2.257 0.978 0.000) 2.460 4.709 ( 1.302 -1.391 0.000) 1.905 5.062 ( 3.985 -0.096 0.000) 3.986 5.067 ( -3.324 0.089 0.000) 3.326 5.239 ( -3.698 1.529 0.000) 4.002 5.348 ( -5.149 -2.729 0.000) 5.828 5.527 ( 2.790 1.222 0.000) 3.046 5.625 ( 2.478 0.972 0.000) 2.662======================= Grid point 13 (9/63) =======================q-point: (-0.50 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.835 ( 5.183 5.982 0.000) 7.916 0.950 ( 2.002 2.029 0.000) 2.850 0.977 ( 0.144 6.033 0.000) 6.034 1.193 ( -1.041 -0.627 0.000) 1.215 1.194 ( -4.232 -1.794 0.000) 4.597 1.293 ( -1.439 1.608 0.000) 2.158 1.308 ( 1.336 -0.580 0.000) 1.456 1.315 ( -8.866 -6.448 0.000) 10.963 1.366 ( 0.556 7.391 0.000) 7.412 1.506 ( -5.181 1.716 0.000) 5.458 1.541 ( -1.312 -3.777 0.000) 3.998 1.649 ( -0.365 -0.519 0.000) 0.634 1.823 ( 3.509 2.114 0.000) 4.097 2.019 ( -3.397 2.381 0.000) 4.148 2.079 ( 9.794 3.023 0.000) 10.250 2.079 ( 4.256 -3.719 0.000) 5.652 2.215 ( 4.445 2.410 0.000) 5.056 2.251 ( 1.450 2.826 0.000) 3.176 2.303 ( -3.792 6.860 0.000) 7.838 2.473 ( 0.268 0.339 0.000) 0.432 2.506 ( 8.820 -3.455 0.000) 9.472 2.718 ( 1.154 1.433 0.000) 1.840 2.951 ( -5.195 -0.037 0.000) 5.195 2.988 ( -1.237 -2.436 0.000) 2.732 3.194 ( 4.569 0.940 0.000) 4.664 3.445 ( -3.731 0.140 0.000) 3.734 3.536 ( -2.368 -1.855 0.000) 3.008 3.550 ( -0.296 -0.034 0.000) 0.298 3.630 ( 4.504 2.201 0.000) 5.013 3.703 ( 2.869 1.914 0.000) 3.449 4.036 ( 0.751 1.328 0.000) 1.525 4.159 ( -0.522 0.342 0.000) 0.624 4.172 ( 0.472 -0.234 0.000) 0.527 4.279 ( -1.010 -1.845 0.000) 2.104 4.579 ( -5.785 1.908 0.000) 6.091 4.718 ( -1.802 -0.354 0.000) 1.837 5.004 ( -3.501 0.298 0.000) 3.513 5.133 ( 4.024 0.212 0.000) 4.030 5.209 ( -1.314 -1.458 0.000) 1.963 5.282 ( -3.269 -2.849 0.000) 4.336 5.595 ( 5.270 1.182 0.000) 5.401 5.654 ( 2.759 1.868 0.000) 3.332======================= Grid point 14 (10/63) =======================q-point: (-0.38 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.771 ( -4.267 10.124 0.000) 10.986 0.778 ( -8.542 9.200 0.000) 12.554 1.011 ( 4.307 2.195 0.000) 4.834 1.136 ( -4.956 0.597 0.000) 4.992 1.189 ( -0.015 1.250 0.000) 1.250 1.240 ( -4.794 3.233 0.000) 5.782 1.248 ( 1.044 -4.715 0.000) 4.829 1.272 ( -0.725 5.914 0.000) 5.958 1.342 ( 0.601 1.074 0.000) 1.231 1.438 ( -2.526 2.197 0.000) 3.348 1.578 ( -0.045 -4.773 0.000) 4.773 1.588 ( -5.772 3.665 0.000) 6.838 1.812 ( 0.113 4.318 0.000) 4.320 1.924 ( -2.588 6.080 0.000) 6.608 2.038 ( -3.874 8.955 0.000) 9.757 2.152 ( 1.860 0.314 0.000) 1.886 2.246 ( 1.552 1.164 0.000) 1.940 2.282 ( 10.992 0.132 0.000) 10.992 2.346 ( 6.775 2.550 0.000) 7.239 2.472 ( -1.184 -0.529 0.000) 1.297 2.631 ( 2.985 -0.425 0.000) 3.015 2.718 ( 0.741 1.829 0.000) 1.973 2.917 ( 0.959 -1.765 0.000) 2.008 3.013 ( 0.360 -3.502 0.000) 3.520 3.213 ( -2.538 -0.161 0.000) 2.543 3.387 ( -0.341 1.293 0.000) 1.337 3.508 ( -2.619 -0.288 0.000) 2.635 3.546 ( -0.274 -0.238 0.000) 0.364 3.705 ( 5.349 1.342 0.000) 5.515 3.723 ( 2.598 2.133 0.000) 3.361 4.053 ( 1.328 -0.782 0.000) 1.541 4.147 ( -0.374 0.255 0.000) 0.452 4.181 ( 0.285 -0.220 0.000) 0.360 4.265 ( -2.070 -0.469 0.000) 2.122 4.438 ( -6.953 1.514 0.000) 7.116 4.644 ( -7.124 -0.179 0.000) 7.126 4.942 ( -2.936 0.266 0.000) 2.948 5.160 ( -3.062 0.866 0.000) 3.182 5.196 ( 3.552 0.586 0.000) 3.600 5.324 ( 1.647 -2.683 0.000) 3.149 5.666 ( 3.988 0.855 0.000) 4.079 5.698 ( 4.114 0.952 0.000) 4.223======================= Grid point 15 (11/63) =======================q-point: (-0.25 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.510 ( -8.666 11.040 0.000) 14.036 0.543 ( -3.977 14.083 0.000) 14.634 0.965 ( -12.629 13.007 0.000) 18.130 1.054 ( 2.524 2.035 0.000) 3.242 1.084 ( -1.159 6.126 0.000) 6.235 1.142 ( -1.618 3.615 0.000) 3.960 1.227 ( 2.624 4.999 0.000) 5.645 1.258 ( -9.728 6.553 0.000) 11.729 1.321 ( -1.784 0.868 0.000) 1.984 1.347 ( 2.982 -1.632 0.000) 3.400 1.511 ( 1.085 0.330 0.000) 1.134 1.636 ( 0.516 -4.851 0.000) 4.878 1.766 ( -0.104 4.238 0.000) 4.240 1.788 ( -2.477 10.531 0.000) 10.818 1.904 ( -2.370 6.564 0.000) 6.978 2.159 ( 0.596 1.199 0.000) 1.339 2.282 ( 2.439 -0.201 0.000) 2.447 2.428 ( 2.753 -2.708 0.000) 3.861 2.438 ( -2.868 -0.330 0.000) 2.887 2.490 ( 11.282 -0.302 0.000) 11.286 2.692 ( 5.000 0.596 0.000) 5.036 2.705 ( 0.045 1.780 0.000) 1.780 2.975 ( 2.443 -0.527 0.000) 2.499 3.063 ( 0.773 -3.104 0.000) 3.199 3.126 ( -6.622 -2.451 0.000) 7.061 3.383 ( 0.156 4.363 0.000) 4.366 3.494 ( 2.477 -1.648 0.000) 2.975 3.547 ( -0.084 -0.372 0.000) 0.382 3.729 ( 1.680 1.855 0.000) 2.502 3.787 ( 4.489 1.903 0.000) 4.876 4.088 ( 0.707 -1.609 0.000) 1.757 4.140 ( -0.165 0.147 0.000) 0.221 4.186 ( 0.056 -0.109 0.000) 0.123 4.215 ( -2.845 0.731 0.000) 2.938 4.338 ( -2.907 0.243 0.000) 2.918 4.471 ( -12.780 -0.679 0.000) 12.798 4.900 ( -1.621 0.083 0.000) 1.623 5.105 ( 0.211 4.654 0.000) 4.659 5.242 ( 2.321 0.659 0.000) 2.413 5.352 ( -0.374 -0.849 0.000) 0.928 5.730 ( 3.220 -0.475 0.000) 3.255 5.757 ( 2.744 0.091 0.000) 2.745======================= Grid point 16 (12/63) =======================q-point: (-0.12 0.12 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.281 ( -0.000 13.177 0.000) 13.177 0.378 ( -0.000 16.696 0.000) 16.696 0.550 ( -0.000 24.462 0.000) 24.462 1.002 ( -0.000 8.608 0.000) 8.608 1.039 ( -0.000 3.198 0.000) 3.198 1.094 ( -0.000 2.783 0.000) 2.783 1.110 ( -0.000 2.708 0.000) 2.708 1.229 ( -0.000 4.570 0.000) 4.570 1.286 ( 0.000 -2.452 0.000) 2.452 1.371 ( -0.000 0.415 0.000) 0.415 1.542 ( 0.000 -1.427 0.000) 1.427 1.631 ( -0.000 12.247 0.000) 12.247 1.696 ( 0.000 -4.350 0.000) 4.350 1.710 ( -0.000 4.655 0.000) 4.655 1.823 ( -0.000 4.156 0.000) 4.156 2.155 ( -0.000 0.466 0.000) 0.466 2.309 ( -0.000 0.830 0.000) 0.830 2.408 ( 0.000 -0.588 0.000) 0.588 2.501 ( 0.000 -5.224 0.000) 5.224 2.617 ( 0.000 -0.515 0.000) 0.515 2.687 ( -0.000 1.277 0.000) 1.277 2.752 ( -0.000 0.367 0.000) 0.367 2.990 ( -0.000 0.756 0.000) 0.756 3.097 ( 0.000 -1.927 0.000) 1.927 3.108 ( 0.000 -4.759 0.000) 4.759 3.321 ( -0.000 4.324 0.000) 4.324 3.550 ( 0.000 -0.316 0.000) 0.316 3.593 ( 0.000 -3.980 0.000) 3.980 3.738 ( -0.000 1.614 0.000) 1.614 3.811 ( -0.000 1.814 0.000) 1.814 4.131 ( -0.000 2.337 0.000) 2.337 4.138 ( -0.000 0.080 0.000) 0.080 4.159 ( 0.000 -1.664 0.000) 1.664 4.187 ( 0.000 -0.040 0.000) 0.040 4.264 ( -0.000 0.890 0.000) 0.890 4.328 ( -0.000 0.082 0.000) 0.082 4.885 ( 0.000 -0.011 0.000) 0.011 5.055 ( -0.000 5.625 0.000) 5.625 5.258 ( -0.000 0.481 0.000) 0.481 5.352 ( 0.000 -0.446 0.000) 0.446 5.767 ( 0.000 -0.608 0.000) 0.608 5.784 ( 0.000 -0.243 0.000) 0.243======================= Grid point 19 (13/63) =======================q-point: ( 0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.883 ( 6.381 -0.000 0.000) 6.381 1.005 ( 4.499 -0.000 0.000) 4.499 1.028 ( 7.708 -0.000 0.000) 7.708 1.052 ( -3.521 0.000 0.000) 3.521 1.154 ( 4.438 -0.000 0.000) 4.438 1.244 ( -4.024 0.000 0.000) 4.024 1.311 ( 1.400 -0.000 0.000) 1.400 1.345 ( 0.513 -0.000 0.000) 0.513 1.530 ( -5.702 0.000 0.000) 5.702 1.547 ( 0.003 -0.000 0.000) 0.003 1.621 ( -2.073 0.000 0.000) 2.073 1.701 ( 4.610 -0.000 0.000) 4.610 1.761 ( -6.846 0.000 0.000) 6.846 1.826 ( 8.596 -0.000 0.000) 8.596 2.016 ( 6.864 -0.000 0.000) 6.864 2.055 ( 5.748 -0.000 0.000) 5.748 2.111 ( -3.910 0.000 0.000) 3.910 2.166 ( 17.148 -0.000 0.000) 17.148 2.242 ( 3.412 -0.000 0.000) 3.412 2.505 ( 0.102 -0.000 0.000) 0.102 2.559 ( -5.301 0.000 0.000) 5.301 2.722 ( 1.469 -0.000 0.000) 1.469 2.993 ( -3.537 0.000 0.000) 3.537 3.051 ( -4.345 0.000 0.000) 4.345 3.088 ( 6.087 -0.000 0.000) 6.087 3.516 ( -4.105 0.000 0.000) 4.105 3.555 ( -0.119 0.000 0.000) 0.119 3.557 ( 2.919 -0.000 0.000) 2.919 3.602 ( -1.386 0.000 0.000) 1.386 3.661 ( 4.705 -0.000 0.000) 4.705 4.131 ( 0.415 -0.000 0.000) 0.415 4.158 ( 0.565 -0.000 0.000) 0.565 4.177 ( -0.561 0.000 0.000) 0.561 4.193 ( -1.303 0.000 0.000) 1.303 4.654 ( 4.196 -0.000 0.000) 4.196 4.684 ( 0.935 -0.000 0.000) 0.935 5.061 ( 4.174 -0.000 0.000) 4.174 5.068 ( -3.240 0.000 0.000) 3.240 5.276 ( -7.919 0.000 0.000) 7.919 5.297 ( -3.150 0.000 0.000) 3.150 5.540 ( 2.610 -0.000 0.000) 2.610 5.639 ( 3.347 -0.000 0.000) 3.347======================= Grid point 20 (14/63) =======================q-point: ( 0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.960 ( 1.383 4.899 0.000) 5.090 0.983 ( 5.687 1.039 0.000) 5.781 1.088 ( 4.794 2.553 0.000) 5.432 1.159 ( -1.504 -5.916 0.000) 6.104 1.184 ( -1.761 0.186 0.000) 1.771 1.210 ( 0.143 2.748 0.000) 2.752 1.292 ( -0.535 -1.259 0.000) 1.368 1.346 ( 0.240 1.879 0.000) 1.894 1.439 ( -5.971 -2.809 0.000) 6.599 1.513 ( -9.589 -0.316 0.000) 9.594 1.531 ( 1.762 4.363 0.000) 4.706 1.621 ( -0.185 -1.472 0.000) 1.484 1.895 ( 9.113 3.239 0.000) 9.671 1.992 ( 6.760 -3.179 0.000) 7.470 2.042 ( -3.403 0.184 0.000) 3.408 2.120 ( 6.731 1.534 0.000) 6.903 2.194 ( 6.770 -3.328 0.000) 7.544 2.297 ( 3.058 1.031 0.000) 3.227 2.416 ( 2.439 2.501 0.000) 3.493 2.477 ( 5.418 0.594 0.000) 5.450 2.501 ( 0.299 1.443 0.000) 1.474 2.747 ( 1.852 0.947 0.000) 2.080 2.936 ( -3.464 -1.750 0.000) 3.881 2.955 ( -5.380 0.252 0.000) 5.386 3.202 ( 4.560 0.005 0.000) 4.560 3.449 ( -2.588 0.167 0.000) 2.593 3.509 ( -4.196 -0.586 0.000) 4.237 3.550 ( -0.420 0.014 0.000) 0.420 3.670 ( 5.668 1.162 0.000) 5.786 3.735 ( 3.850 0.802 0.000) 3.933 4.100 ( 0.082 4.340 0.000) 4.341 4.165 ( -0.507 0.206 0.000) 0.548 4.168 ( 0.428 -0.099 0.000) 0.440 4.209 ( -0.979 -4.365 0.000) 4.473 4.627 ( -5.264 2.333 0.000) 5.758 4.689 ( -2.807 -2.014 0.000) 3.455 5.008 ( -3.437 0.128 0.000) 3.439 5.136 ( 4.364 0.083 0.000) 4.365 5.186 ( -1.718 -0.559 0.000) 1.807 5.240 ( -2.359 -0.994 0.000) 2.560 5.614 ( 5.034 0.497 0.000) 5.058 5.688 ( 2.628 0.946 0.000) 2.793======================= Grid point 21 (15/63) =======================q-point: (-0.50 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 102Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.965 ( 0.294 5.164 0.000) 5.173 0.985 ( -5.312 9.526 0.000) 10.907 1.071 ( 4.554 2.876 0.000) 5.386 1.123 ( -2.543 -1.974 0.000) 3.219 1.171 ( 1.379 0.126 0.000) 1.384 1.205 ( 2.093 0.314 0.000) 2.116 1.316 ( 0.720 4.481 0.000) 4.539 1.329 ( 0.941 0.751 0.000) 1.204 1.382 ( -2.989 -2.994 0.000) 4.231 1.445 ( -1.902 -1.736 0.000) 2.575 1.521 ( 1.245 2.593 0.000) 2.876 1.619 ( -2.381 -0.724 0.000) 2.489 1.942 ( 3.331 7.598 0.000) 8.296 1.982 ( -2.217 0.464 0.000) 2.265 2.128 ( 4.520 -2.706 0.000) 5.269 2.213 ( -2.922 1.889 0.000) 3.480 2.272 ( 6.857 2.944 0.000) 7.462 2.313 ( 1.448 3.581 0.000) 3.862 2.377 ( 4.276 0.005 0.000) 4.276 2.481 ( -0.664 2.007 0.000) 2.113 2.638 ( 7.088 0.670 0.000) 7.119 2.762 ( 1.483 1.902 0.000) 2.411 2.884 ( -1.842 -0.972 0.000) 2.083 2.924 ( -1.518 -4.413 0.000) 4.667 3.199 ( -4.786 -0.887 0.000) 4.867 3.413 ( -1.164 1.118 0.000) 1.614 3.492 ( 0.732 -1.154 0.000) 1.367 3.542 ( -0.506 -0.135 0.000) 0.523 3.751 ( 5.687 2.433 0.000) 6.186 3.774 ( 2.716 2.195 0.000) 3.492 4.067 ( 0.424 2.185 0.000) 2.226 4.153 ( -0.464 0.246 0.000) 0.525 4.178 ( 0.389 -0.117 0.000) 0.406 4.227 ( -1.749 -3.100 0.000) 3.559 4.475 ( -7.963 1.883 0.000) 8.182 4.606 ( -9.080 -2.628 0.000) 9.453 4.948 ( -3.063 0.216 0.000) 3.071 5.187 ( 1.542 1.330 0.000) 2.036 5.207 ( 3.848 0.410 0.000) 3.870 5.272 ( 3.021 -2.118 0.000) 3.689 5.688 ( 3.779 0.992 0.000) 3.907 5.718 ( 2.304 0.756 0.000) 2.425======================= Grid point 22 (16/63) =======================q-point: (-0.38 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.759 ( -5.810 11.661 0.000) 13.028 0.827 ( -1.992 10.871 0.000) 11.052 1.113 ( 3.339 3.015 0.000) 4.499 1.126 ( 0.117 3.462 0.000) 3.464 1.209 ( -0.460 2.405 0.000) 2.449 1.232 ( 2.364 3.984 0.000) 4.633 1.296 ( 3.676 -0.025 0.000) 3.676 1.300 ( -0.182 2.395 0.000) 2.401 1.390 ( 0.868 1.736 0.000) 1.941 1.392 ( -4.954 4.117 0.000) 6.441 1.527 ( 0.000 -2.620 0.000) 2.620 1.536 ( -4.416 1.681 0.000) 4.725 1.886 ( 0.282 6.882 0.000) 6.887 1.942 ( -0.950 2.693 0.000) 2.856 2.081 ( -1.241 9.483 0.000) 9.564 2.216 ( 3.676 0.531 0.000) 3.714 2.280 ( 0.084 3.398 0.000) 3.399 2.359 ( -0.810 -3.211 0.000) 3.311 2.433 ( -2.745 0.633 0.000) 2.817 2.491 ( 8.999 0.061 0.000) 9.000 2.720 ( 4.986 1.483 0.000) 5.201 2.757 ( 0.677 2.679 0.000) 2.764 2.919 ( 1.681 -3.488 0.000) 3.872 2.970 ( 0.213 -5.371 0.000) 5.375 3.093 ( -7.695 -1.284 0.000) 7.801 3.423 ( 1.849 -2.108 0.000) 2.804 3.485 ( -0.868 2.870 0.000) 2.998 3.538 ( -0.264 -0.393 0.000) 0.473 3.782 ( 2.101 2.732 0.000) 3.447 3.832 ( 5.086 2.085 0.000) 5.496 4.071 ( 1.509 0.128 0.000) 1.514 4.144 ( -0.219 0.214 0.000) 0.306 4.184 ( 0.167 -0.091 0.000) 0.190 4.212 ( -2.657 -1.317 0.000) 2.965 4.344 ( -5.070 0.329 0.000) 5.080 4.443 ( -11.153 -1.587 0.000) 11.265 4.902 ( -1.781 0.140 0.000) 1.786 5.207 ( 3.664 4.019 0.000) 5.438 5.258 ( 2.375 0.687 0.000) 2.472 5.333 ( 1.062 -0.991 0.000) 1.453 5.726 ( 1.946 0.162 0.000) 1.953 5.758 ( 2.125 0.009 0.000) 2.125======================= Grid point 23 (17/63) =======================q-point: (-0.25 0.25 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 63Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.565 ( -0.000 13.052 0.000) 13.052 0.698 ( -0.000 12.495 0.000) 12.495 1.009 ( -0.000 15.906 0.000) 15.906 1.114 ( -0.000 3.330 0.000) 3.330 1.162 ( -0.000 3.322 0.000) 3.322 1.195 ( -0.000 6.273 0.000) 6.273 1.205 ( -0.000 9.111 0.000) 9.111 1.281 ( -0.000 1.512 0.000) 1.512 1.352 ( -0.000 5.910 0.000) 5.910 1.369 ( 0.000 -1.272 0.000) 1.272 1.507 ( 0.000 -1.709 0.000) 1.709 1.578 ( 0.000 -5.904 0.000) 5.904 1.822 ( -0.000 5.644 0.000) 5.644 1.875 ( -0.000 8.201 0.000) 8.201 1.967 ( -0.000 9.216 0.000) 9.216 2.198 ( -0.000 4.790 0.000) 4.790 2.299 ( 0.000 -2.122 0.000) 2.122 2.386 ( 0.000 -4.835 0.000) 4.835 2.397 ( 0.000 -0.217 0.000) 0.217 2.602 ( 0.000 -0.890 0.000) 0.890 2.732 ( -0.000 2.771 0.000) 2.771 2.766 ( -0.000 0.819 0.000) 0.819 2.993 ( 0.000 -5.439 0.000) 5.439 3.004 ( -0.000 0.314 0.000) 0.314 3.028 ( 0.000 -4.527 0.000) 4.527 3.423 ( -0.000 4.962 0.000) 4.962 3.494 ( 0.000 -4.923 0.000) 4.923 3.541 ( 0.000 -0.497 0.000) 0.497 3.779 ( -0.000 2.230 0.000) 2.230 3.859 ( -0.000 2.383 0.000) 2.383 4.125 ( 0.000 -1.362 0.000) 1.362 4.140 ( -0.000 0.173 0.000) 0.173 4.163 ( -0.000 0.404 0.000) 0.404 4.186 ( 0.000 -0.061 0.000) 0.061 4.277 ( -0.000 0.220 0.000) 0.220 4.336 ( -0.000 0.511 0.000) 0.511 4.885 ( -0.000 0.047 0.000) 0.047 5.194 ( -0.000 6.242 0.000) 6.242 5.272 ( -0.000 0.740 0.000) 0.740 5.341 ( 0.000 -0.537 0.000) 0.537 5.751 ( 0.000 -0.790 0.000) 0.790 5.779 ( 0.000 -0.189 0.000) 0.189======================= Grid point 28 (18/63) =======================q-point: ( 0.38 -0.62 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 2.510 -0.000 0.000) 2.510 1.094 ( -4.307 0.000 0.000) 4.307 1.098 ( 6.010 -0.000 0.000) 6.010 1.150 ( -4.352 0.000 0.000) 4.352 1.209 ( 1.396 -0.000 0.000) 1.396 1.226 ( 4.281 -0.000 0.000) 4.281 1.263 ( -1.496 0.000 0.000) 1.496 1.350 ( -0.750 0.000 0.000) 0.750 1.384 ( 1.721 -0.000 0.000) 1.721 1.402 ( -1.434 0.000 0.000) 1.434 1.578 ( 1.064 -0.000 0.000) 1.064 1.595 ( -1.975 0.000 0.000) 1.975 1.985 ( -2.673 0.000 0.000) 2.673 2.084 ( 4.953 -0.000 0.000) 4.953 2.088 ( 8.939 -0.000 0.000) 8.939 2.143 ( -2.198 0.000 0.000) 2.198 2.337 ( 9.299 -0.000 0.000) 9.299 2.348 ( 1.783 -0.000 0.000) 1.783 2.379 ( -2.941 0.000 0.000) 2.941 2.525 ( 1.216 -0.000 0.000) 1.216 2.647 ( 8.119 -0.000 0.000) 8.119 2.786 ( 1.695 -0.000 0.000) 1.695 2.862 ( -3.220 0.000 0.000) 3.220 2.874 ( -3.571 0.000 0.000) 3.571 3.187 ( -5.810 0.000 0.000) 5.810 3.430 ( -3.823 0.000 0.000) 3.823 3.473 ( 4.286 -0.000 0.000) 4.286 3.541 ( -0.623 0.000 0.000) 0.623 3.782 ( 5.928 -0.000 0.000) 5.928 3.801 ( 2.874 -0.000 0.000) 2.874 4.141 ( -1.723 0.000 0.000) 1.723 4.142 ( -0.180 0.000 0.000) 0.180 4.156 ( -0.516 0.000 0.000) 0.516 4.176 ( 0.427 -0.000 0.000) 0.427 4.507 ( -9.226 0.000 0.000) 9.226 4.564 ( -8.741 0.000 0.000) 8.741 4.951 ( -3.108 0.000 0.000) 3.108 5.207 ( 3.794 -0.000 0.000) 3.794 5.212 ( 3.976 -0.000 0.000) 3.976 5.242 ( 2.466 -0.000 0.000) 2.466 5.700 ( 4.131 -0.000 0.000) 4.131 5.727 ( 1.216 -0.000 0.000) 1.216======================= Grid point 30 (19/63) =======================q-point: (-0.50 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( -1.901 4.790 0.000) 5.154 0.991 ( -4.786 8.869 0.000) 10.078 1.110 ( 5.537 -3.929 0.000) 6.789 1.164 ( 1.945 1.116 0.000) 2.243 1.242 ( 1.012 0.704 0.000) 1.233 1.268 ( 2.295 2.904 0.000) 3.701 1.287 ( 0.405 -5.970 0.000) 5.984 1.352 ( 0.215 0.855 0.000) 0.882 1.394 ( 1.865 3.918 0.000) 4.339 1.412 ( 0.106 -0.815 0.000) 0.822 1.558 ( -2.846 -0.049 0.000) 2.846 1.576 ( 0.687 2.988 0.000) 3.066 1.953 ( -1.114 -0.340 0.000) 1.165 2.038 ( -2.558 5.891 0.000) 6.423 2.164 ( 2.680 -2.426 0.000) 3.615 2.223 ( 3.317 0.341 0.000) 3.335 2.330 ( -1.407 2.239 0.000) 2.644 2.357 ( 0.077 1.043 0.000) 1.046 2.486 ( 7.203 -0.326 0.000) 7.210 2.513 ( 0.079 5.337 0.000) 5.337 2.743 ( 3.607 0.571 0.000) 3.652 2.802 ( 0.961 1.256 0.000) 1.581 2.849 ( -1.021 -4.794 0.000) 4.901 2.856 ( 0.470 -1.990 0.000) 2.045 3.061 ( -7.915 -1.258 0.000) 8.015 3.384 ( -1.490 -0.956 0.000) 1.770 3.531 ( -0.439 -0.169 0.000) 0.471 3.537 ( 2.408 1.348 0.000) 2.760 3.832 ( 1.672 1.479 0.000) 2.232 3.870 ( 4.640 1.182 0.000) 4.788 4.095 ( 0.068 1.966 0.000) 1.968 4.148 ( -0.272 0.108 0.000) 0.292 4.162 ( -1.251 -2.851 0.000) 3.114 4.183 ( 0.230 -0.026 0.000) 0.232 4.350 ( -7.270 0.155 0.000) 7.271 4.414 ( -8.075 -0.843 0.000) 8.118 4.905 ( -1.884 0.075 0.000) 1.885 5.269 ( 2.439 0.290 0.000) 2.456 5.270 ( 4.114 1.989 0.000) 4.569 5.307 ( 2.642 -1.395 0.000) 2.988 5.734 ( 0.396 0.412 0.000) 0.571 5.757 ( 2.125 -0.082 0.000) 2.127======================= Grid point 31 (20/63) =======================q-point: (-0.38 0.38 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.834 ( -0.000 11.468 0.000) 11.468 0.908 ( -0.000 7.175 0.000) 7.175 1.169 ( -0.000 1.379 0.000) 1.379 1.174 ( -0.000 3.065 0.000) 3.065 1.229 ( -0.000 2.548 0.000) 2.548 1.304 ( 0.000 -4.379 0.000) 4.379 1.327 ( -0.000 2.207 0.000) 2.207 1.369 ( 0.000 -5.638 0.000) 5.638 1.370 ( -0.000 5.783 0.000) 5.783 1.390 ( -0.000 5.884 0.000) 5.884 1.489 ( -0.000 1.923 0.000) 1.923 1.543 ( -0.000 3.744 0.000) 3.744 1.948 ( -0.000 0.065 0.000) 0.065 1.952 ( -0.000 5.859 0.000) 5.859 2.197 ( -0.000 10.787 0.000) 10.787 2.226 ( 0.000 -3.935 0.000) 3.935 2.300 ( 0.000 -3.134 0.000) 3.134 2.336 ( -0.000 3.647 0.000) 3.647 2.436 ( -0.000 6.165 0.000) 6.165 2.578 ( 0.000 -1.297 0.000) 1.297 2.777 ( -0.000 0.036 0.000) 0.036 2.791 ( -0.000 2.342 0.000) 2.342 2.896 ( 0.000 -3.248 0.000) 3.248 2.907 ( 0.000 -6.377 0.000) 6.377 2.991 ( 0.000 -1.641 0.000) 1.641 3.399 ( 0.000 -3.384 0.000) 3.384 3.523 ( -0.000 3.897 0.000) 3.897 3.531 ( 0.000 -0.390 0.000) 0.390 3.829 ( -0.000 2.111 0.000) 2.111 3.903 ( -0.000 1.539 0.000) 1.539 4.104 ( 0.000 -0.542 0.000) 0.542 4.144 ( -0.000 0.162 0.000) 0.162 4.157 ( 0.000 -0.633 0.000) 0.633 4.185 ( 0.000 -0.029 0.000) 0.029 4.275 ( 0.000 -0.332 0.000) 0.332 4.341 ( 0.000 -0.086 0.000) 0.086 4.887 ( -0.000 0.078 0.000) 0.078 5.286 ( -0.000 0.553 0.000) 0.553 5.294 ( -0.000 2.763 0.000) 2.763 5.331 ( 0.000 -0.331 0.000) 0.331 5.738 ( 0.000 -0.349 0.000) 0.349 5.777 ( 0.000 -0.018 0.000) 0.018======================= Grid point 39 (21/63) =======================q-point: (-0.50 0.50 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 39Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.999 ( 0.000 -0.000 0.000) 0.000 1.002 ( 0.000 -0.000 0.000) 0.000 1.159 ( -0.000 0.000 0.000) 0.000 1.209 ( 0.000 -0.000 0.000) 0.000 1.233 ( 0.000 -0.000 0.000) 0.000 1.258 ( 0.000 -0.000 0.000) 0.000 1.280 ( 0.000 -0.000 0.000) 0.000 1.355 ( 0.000 -0.000 0.000) 0.000 1.411 ( 0.000 -0.000 0.000) 0.000 1.437 ( 0.000 -0.000 0.000) 0.000 1.552 ( 0.000 -0.000 0.000) 0.000 1.599 ( 0.000 -0.000 0.000) 0.000 1.940 ( 0.000 -0.000 0.000) 0.000 2.028 ( 0.000 -0.000 0.000) 0.000 2.174 ( 0.000 -0.000 0.000) 0.000 2.261 ( 0.000 -0.000 0.000) 0.000 2.339 ( -0.000 0.000 0.000) 0.000 2.356 ( 0.000 -0.000 0.000) 0.000 2.557 ( -0.000 0.000 0.000) 0.000 2.558 ( 0.000 -0.000 0.000) 0.000 2.774 ( 0.000 -0.000 0.000) 0.000 2.807 ( 0.000 -0.000 0.000) 0.000 2.818 ( 0.000 -0.000 0.000) 0.000 2.860 ( 0.000 -0.000 0.000) 0.000 2.960 ( 0.000 -0.000 0.000) 0.000 3.362 ( 0.000 -0.000 0.000) 0.000 3.526 ( 0.000 -0.000 0.000) 0.000 3.569 ( 0.000 -0.000 0.000) 0.000 3.855 ( 0.000 -0.000 0.000) 0.000 3.921 ( 0.000 -0.000 0.000) 0.000 4.099 ( 0.000 -0.000 0.000) 0.000 4.146 ( 0.000 -0.000 0.000) 0.000 4.148 ( 0.000 -0.000 0.000) 0.000 4.185 ( 0.000 -0.000 0.000) 0.000 4.269 ( 0.000 -0.000 0.000) 0.000 4.338 ( 0.000 -0.000 0.000) 0.000 4.888 ( 0.000 -0.000 0.000) 0.000 5.293 ( 0.000 -0.000 0.000) 0.000 5.320 ( 0.000 -0.000 0.000) 0.000 5.328 ( 0.000 -0.000 0.000) 0.000 5.735 ( 0.000 -0.000 0.000) 0.000 5.777 ( 0.000 -0.000 0.000) 0.000======================= Grid point 69 (22/63) =======================q-point: ( 0.00 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.288 ( 0.000 0.000 13.223) 13.223 0.313 ( 0.000 0.000 14.441) 14.441 0.583 ( 0.000 0.000 25.667) 25.667 0.783 ( 0.000 0.000 -8.922) 8.922 0.880 ( 0.000 0.000 -11.688) 11.688 1.020 ( 0.000 0.000 1.700) 1.700 1.075 ( 0.000 0.000 0.228) 0.228 1.303 ( 0.000 0.000 -6.802) 6.802 1.329 ( 0.000 0.000 8.125) 8.125 1.397 ( 0.000 0.000 2.098) 2.098 1.490 ( 0.000 0.000 5.120) 5.120 1.525 ( 0.000 0.000 -2.855) 2.855 1.604 ( 0.000 0.000 -4.083) 4.083 1.732 ( 0.000 0.000 -4.195) 4.195 1.799 ( 0.000 0.000 4.792) 4.792 2.180 ( 0.000 0.000 2.395) 2.395 2.236 ( 0.000 0.000 -13.506) 13.506 2.283 ( 0.000 0.000 -1.207) 1.207 2.582 ( 0.000 0.000 1.000) 1.000 2.619 ( 0.000 0.000 -0.413) 0.413 2.667 ( 0.000 0.000 0.203) 0.203 2.732 ( 0.000 0.000 -1.442) 1.442 2.824 ( 0.000 0.000 3.804) 3.804 3.023 ( 0.000 0.000 -5.278) 5.278 3.266 ( 0.000 0.000 5.013) 5.013 3.401 ( 0.000 0.000 10.935) 10.935 3.435 ( 0.000 0.000 -2.382) 2.382 3.726 ( 0.000 0.000 1.074) 1.074 3.781 ( 0.000 0.000 -0.939) 0.939 3.827 ( 0.000 0.000 -6.656) 6.656 4.097 ( 0.000 0.000 0.041) 0.041 4.102 ( 0.000 0.000 -0.202) 0.202 4.147 ( 0.000 0.000 0.789) 0.789 4.181 ( 0.000 0.000 -0.549) 0.549 4.213 ( 0.000 0.000 2.344) 2.344 4.311 ( 0.000 0.000 -1.602) 1.602 4.994 ( 0.000 0.000 0.395) 0.395 5.016 ( 0.000 0.000 -0.396) 0.396 5.262 ( 0.000 0.000 0.857) 0.857 5.303 ( 0.000 0.000 -0.661) 0.661 5.775 ( 0.000 0.000 0.102) 0.102 5.785 ( 0.000 0.000 -0.230) 0.230======================= Grid point 70 (23/63) =======================q-point: ( 0.12 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.438 ( 11.584 -1.879 9.024) 14.804 0.543 ( 9.989 -6.684 11.384) 16.554 0.780 ( 15.941 -7.827 13.852) 22.523 0.875 ( 6.016 -1.575 -8.837) 10.806 0.947 ( 5.588 -4.913 -7.478) 10.549 1.062 ( 3.398 -1.587 1.481) 4.032 1.102 ( 1.487 -1.630 0.650) 2.300 1.281 ( 1.147 -0.958 2.040) 2.528 1.350 ( -0.181 0.506 1.076) 1.203 1.410 ( 2.462 1.726 3.143) 4.350 1.486 ( -2.631 -0.137 -2.379) 3.550 1.570 ( 2.913 -7.173 2.399) 8.105 1.650 ( 2.438 -1.608 -4.010) 4.961 1.738 ( 1.266 1.118 -1.564) 2.302 1.803 ( -0.201 -2.405 2.530) 3.496 2.175 ( -0.698 0.712 -0.607) 1.168 2.194 ( -2.857 -0.230 -7.268) 7.813 2.322 ( 1.698 -1.190 -5.139) 5.541 2.472 ( -8.429 0.841 0.570) 8.490 2.479 ( -11.118 0.862 -0.294) 11.155 2.676 ( 0.559 -0.329 -0.027) 0.649 2.731 ( -0.655 1.567 -0.677) 1.828 2.895 ( 2.724 -1.385 0.266) 3.067 3.051 ( 2.397 -0.453 -3.007) 3.872 3.285 ( 2.294 1.054 4.240) 4.935 3.347 ( -4.465 -0.580 6.194) 7.657 3.469 ( 1.786 -1.016 -0.137) 2.059 3.624 ( -6.679 0.495 1.344) 6.831 3.721 ( -0.995 0.290 0.682) 1.240 3.750 ( -3.285 -0.670 -0.634) 3.412 4.145 ( 0.253 0.836 0.670) 1.100 4.150 ( 3.064 2.740 0.750) 4.178 4.183 ( 0.234 0.053 -0.462) 0.521 4.216 ( 1.631 -1.401 2.068) 2.983 4.315 ( 1.493 -0.245 -1.640) 2.232 4.354 ( 11.436 -4.342 -5.577) 13.445 4.991 ( -0.515 -0.307 4.752) 4.790 5.056 ( 4.915 0.329 -0.048) 4.926 5.229 ( -2.461 1.154 -0.308) 2.735 5.327 ( 1.836 -1.427 -2.558) 3.457 5.739 ( -3.737 0.647 -0.140) 3.795 5.752 ( -3.451 -0.337 -0.111) 3.470======================= Grid point 71 (24/63) =======================q-point: ( 0.25 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.664 ( 9.539 -2.831 4.470) 10.908 0.759 ( 8.273 -4.399 9.872) 13.611 0.963 ( 2.069 -0.718 -2.494) 3.319 1.023 ( 5.610 -1.822 -4.494) 7.416 1.131 ( 4.314 -4.654 1.176) 6.454 1.163 ( 4.582 -2.479 1.093) 5.323 1.211 ( 6.731 -4.277 1.944) 8.208 1.320 ( 0.750 1.718 -0.450) 1.928 1.383 ( 3.108 -1.640 3.065) 4.663 1.441 ( 2.210 1.448 3.940) 4.744 1.507 ( 8.989 -2.948 0.103) 9.460 1.648 ( 0.292 1.078 -1.116) 1.579 1.739 ( 1.807 -3.907 0.435) 4.326 1.768 ( 3.543 -5.711 0.983) 6.792 1.863 ( 1.828 -5.064 -1.366) 5.554 2.117 ( -4.770 1.025 -9.318) 10.517 2.158 ( -2.719 -0.495 0.400) 2.793 2.274 ( -10.442 -1.421 -1.977) 10.722 2.301 ( -6.590 -2.309 1.992) 7.261 2.391 ( 0.713 -0.548 -3.800) 3.905 2.682 ( -1.783 0.385 -0.844) 2.010 2.690 ( -0.710 0.933 0.703) 1.367 2.922 ( 2.244 2.104 -1.247) 3.319 3.078 ( -0.874 -0.389 0.550) 1.104 3.271 ( -3.566 -0.123 4.812) 5.990 3.337 ( 3.388 0.051 -0.909) 3.508 3.492 ( 1.509 1.610 -0.918) 2.390 3.596 ( 1.248 -1.547 1.973) 2.800 3.688 ( -4.374 -0.650 0.044) 4.423 3.694 ( -2.208 -0.164 -0.087) 2.216 4.105 ( -1.643 3.458 0.607) 3.876 4.152 ( 0.251 0.017 0.740) 0.781 4.183 ( -0.063 0.154 -0.306) 0.349 4.267 ( 0.906 -1.502 1.024) 2.031 4.404 ( 7.558 -0.627 -0.671) 7.614 4.562 ( 6.773 -4.430 -2.489) 8.467 4.995 ( 0.816 -0.175 4.338) 4.418 5.145 ( 1.466 -0.665 -1.503) 2.203 5.191 ( 2.948 1.842 0.644) 3.535 5.362 ( 1.181 1.638 -2.043) 2.873 5.651 ( -5.050 -0.152 -0.289) 5.061 5.676 ( -5.637 -0.894 -0.172) 5.710======================= Grid point 72 (25/63) =======================q-point: ( 0.38 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.769 ( -0.024 -0.646 1.610) 1.735 0.913 ( 2.761 -2.903 3.467) 5.298 0.984 ( 1.711 -1.275 5.089) 5.518 1.139 ( 4.670 -2.066 -3.889) 6.418 1.200 ( 2.821 -0.598 0.326) 2.902 1.236 ( 1.592 1.740 -0.142) 2.363 1.283 ( 2.342 -1.846 -0.670) 3.056 1.395 ( 1.952 -2.194 1.452) 3.276 1.442 ( 2.266 2.365 1.388) 3.557 1.490 ( 8.653 0.132 5.818) 10.428 1.617 ( -1.673 1.248 1.571) 2.613 1.668 ( 3.166 0.596 0.846) 3.331 1.789 ( 1.137 0.570 -2.125) 2.477 1.908 ( 1.725 -6.266 -0.860) 6.556 1.972 ( 0.584 -6.085 0.265) 6.119 2.047 ( -0.318 -3.198 -7.587) 8.240 2.071 ( -7.906 -2.573 -2.586) 8.707 2.173 ( -1.680 -1.673 0.674) 2.466 2.275 ( 0.983 -1.641 2.330) 3.015 2.416 ( 0.816 -0.757 -3.447) 3.623 2.594 ( -5.700 2.698 0.567) 6.332 2.677 ( -1.044 0.284 -1.699) 2.014 2.968 ( 5.016 1.144 -0.036) 5.145 3.043 ( -1.572 1.220 0.814) 2.150 3.210 ( -3.783 -0.872 3.929) 5.523 3.395 ( 2.372 -0.347 -3.879) 4.560 3.521 ( 3.929 1.764 -0.570) 4.345 3.601 ( -4.867 0.870 0.257) 4.951 3.635 ( -0.187 -0.728 2.127) 2.256 3.668 ( -0.847 -1.687 0.378) 1.925 4.044 ( -1.356 2.111 0.110) 2.511 4.158 ( 0.365 -0.115 0.497) 0.627 4.178 ( -0.244 0.252 -0.073) 0.358 4.293 ( 0.395 -1.295 0.611) 1.486 4.545 ( 6.658 -0.758 -0.342) 6.710 4.685 ( 2.954 -2.444 -0.870) 3.931 5.023 ( 2.073 -0.202 2.183) 3.017 5.114 ( -2.693 -0.174 -1.294) 2.993 5.259 ( 1.254 2.015 1.292) 2.702 5.341 ( 3.179 3.359 -1.243) 4.788 5.569 ( -6.240 -1.308 0.049) 6.376 5.609 ( -2.037 -1.409 -0.762) 2.591======================= Grid point 73 (26/63) =======================q-point: (-0.50 0.00 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 68Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.751 ( 0.000 -0.000 0.732) 0.732 0.932 ( -0.000 -0.000 1.173) 1.173 1.026 ( 0.000 -0.000 6.038) 6.038 1.201 ( -0.000 -0.000 -3.425) 3.425 1.241 ( 0.000 0.000 0.601) 0.601 1.269 ( -0.000 -0.000 1.009) 1.009 1.281 ( -0.000 0.000 -0.547) 0.547 1.419 ( 0.000 -0.000 5.010) 5.010 1.451 ( 0.000 -0.000 -0.663) 0.663 1.584 ( 0.000 -0.000 2.375) 2.375 1.597 ( 0.000 -0.000 2.613) 2.613 1.726 ( -0.000 -0.000 2.962) 2.962 1.743 ( 0.000 -0.000 -1.656) 1.656 1.912 ( -0.000 -0.000 -2.359) 2.359 1.962 ( -0.000 -0.000 -8.453) 8.453 2.046 ( 0.000 -0.000 0.873) 0.873 2.142 ( -0.000 -0.000 -3.752) 3.752 2.143 ( 0.000 0.000 1.081) 1.081 2.381 ( 0.000 -0.000 -3.915) 3.915 2.429 ( -0.000 0.000 6.232) 6.232 2.451 ( 0.000 -0.000 -0.481) 0.481 2.662 ( 0.000 -0.000 -3.360) 3.360 3.014 ( -0.000 -0.000 0.128) 0.128 3.033 ( -0.000 -0.000 -0.595) 0.595 3.172 ( 0.000 -0.000 5.562) 5.562 3.422 ( -0.000 -0.000 -5.388) 5.388 3.536 ( 0.000 -0.000 0.410) 0.410 3.564 ( -0.000 -0.000 0.171) 0.171 3.616 ( 0.000 0.000 -0.245) 0.245 3.682 ( 0.000 -0.000 2.539) 2.539 4.020 ( 0.000 -0.000 -0.082) 0.082 4.165 ( -0.000 0.000 0.152) 0.152 4.172 ( 0.000 -0.000 0.295) 0.295 4.305 ( 0.000 -0.000 0.496) 0.496 4.617 ( -0.000 -0.000 -0.452) 0.452 4.723 ( 0.000 -0.000 -0.257) 0.257 5.065 ( 0.000 -0.000 0.062) 0.062 5.070 ( -0.000 0.000 0.378) 0.378 5.224 ( 0.000 -0.000 0.185) 0.185 5.392 ( -0.000 -0.000 0.452) 0.452 5.499 ( 0.000 -0.000 -0.428) 0.428 5.604 ( 0.000 -0.000 -0.704) 0.704======================= Grid point 79 (27/63) =======================q-point: ( 0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.684 ( 12.906 -0.000 4.914) 13.809 0.690 ( 10.594 -0.000 9.379) 14.149 0.961 ( 1.366 -0.000 -2.963) 3.263 0.961 ( 9.521 -0.000 -0.052) 9.521 1.089 ( 3.537 -0.000 1.560) 3.865 1.131 ( 4.896 -0.000 0.098) 4.897 1.156 ( 11.225 -0.000 0.272) 11.228 1.329 ( 1.575 -0.000 0.662) 1.708 1.365 ( 6.286 -0.000 3.134) 7.024 1.477 ( 5.124 -0.000 -1.272) 5.280 1.510 ( 4.650 -0.000 0.712) 4.704 1.578 ( 3.997 -0.000 4.630) 6.117 1.698 ( 2.968 -0.000 -3.265) 4.413 1.760 ( -1.898 0.000 3.354) 3.854 1.782 ( 2.565 -0.000 -2.614) 3.662 2.133 ( -4.074 0.000 -8.710) 9.616 2.152 ( -4.734 0.000 0.182) 4.738 2.257 ( -9.461 0.000 -2.837) 9.877 2.273 ( -8.520 0.000 2.760) 8.955 2.382 ( 0.467 -0.000 -4.179) 4.205 2.685 ( 0.418 -0.000 -0.414) 0.589 2.710 ( -2.922 0.000 -0.929) 3.066 2.951 ( 3.255 -0.000 2.656) 4.201 3.063 ( -0.159 0.000 -2.159) 2.164 3.266 ( -4.054 0.000 5.336) 6.701 3.344 ( 3.142 -0.000 -0.329) 3.159 3.511 ( 3.370 -0.000 0.804) 3.465 3.575 ( 0.027 -0.000 0.420) 0.420 3.681 ( -4.119 0.000 0.168) 4.122 3.695 ( -2.203 0.000 -0.038) 2.203 4.150 ( 0.248 -0.000 0.722) 0.763 4.169 ( -1.430 0.000 1.834) 2.325 4.184 ( -0.044 0.000 -0.219) 0.224 4.232 ( -0.469 0.000 -0.029) 0.470 4.405 ( 8.325 -0.000 0.030) 8.325 4.491 ( 7.747 -0.000 -3.492) 8.498 4.992 ( 0.890 -0.000 4.242) 4.334 5.138 ( 1.215 -0.000 -2.000) 2.340 5.217 ( 2.609 -0.000 2.564) 3.658 5.382 ( 3.964 -0.000 -4.064) 5.677 5.653 ( -6.338 0.000 -0.090) 6.339 5.662 ( -5.714 0.000 -0.343) 5.724======================= Grid point 80 (28/63) =======================q-point: ( 0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.838 ( 7.942 4.823 2.568) 9.640 0.866 ( 6.526 -0.332 6.448) 9.181 0.979 ( 1.450 0.357 1.950) 2.456 1.112 ( 4.430 -1.514 -0.869) 4.762 1.135 ( 2.549 -4.827 1.046) 5.558 1.224 ( 3.829 -1.757 -0.789) 4.286 1.249 ( 1.518 -0.619 -0.876) 1.859 1.343 ( 0.584 -0.946 -0.901) 1.431 1.516 ( 6.167 2.824 4.023) 7.886 1.542 ( 7.958 4.552 2.588) 9.526 1.633 ( -3.861 -0.214 2.139) 4.419 1.681 ( 5.471 0.551 0.223) 5.503 1.744 ( 4.282 -7.227 0.341) 8.407 1.808 ( 7.266 0.706 -1.429) 7.439 1.853 ( 5.466 -3.236 -0.903) 6.416 2.011 ( -7.577 -1.036 -5.340) 9.327 2.025 ( -6.842 -1.195 -1.547) 7.116 2.139 ( -2.952 -1.210 -3.271) 4.569 2.249 ( 2.087 -0.551 3.766) 4.341 2.408 ( 1.577 -0.231 -5.304) 5.539 2.639 ( -4.118 1.367 0.017) 4.339 2.687 ( -0.237 0.250 -1.173) 1.223 3.000 ( 3.700 1.479 0.945) 4.095 3.049 ( -1.715 -0.478 0.268) 1.800 3.199 ( -3.788 -0.207 4.757) 6.084 3.396 ( 2.833 0.197 -4.230) 5.095 3.563 ( 3.480 1.823 0.735) 3.997 3.597 ( -1.903 -0.295 1.230) 2.285 3.622 ( 0.263 -1.265 1.321) 1.848 3.647 ( -2.955 -0.167 -0.853) 3.080 4.118 ( -1.196 4.069 0.778) 4.312 4.157 ( 0.302 -0.068 0.676) 0.744 4.182 ( -0.189 0.138 -0.188) 0.300 4.238 ( -0.683 -3.363 0.168) 3.436 4.545 ( 7.383 0.632 0.073) 7.410 4.624 ( 5.015 -2.494 -1.475) 5.792 5.020 ( 2.135 -0.091 2.263) 3.112 5.111 ( -2.389 -0.079 -1.242) 2.693 5.296 ( 3.462 1.084 1.877) 4.085 5.396 ( -2.188 1.320 -1.375) 2.902 5.557 ( -4.929 0.309 -0.500) 4.964 5.582 ( -1.064 -1.119 -1.039) 1.861======================= Grid point 81 (29/63) =======================q-point: ( 0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.839 ( 3.005 7.643 0.817) 8.253 0.945 ( 2.894 0.826 2.827) 4.129 1.024 ( 3.291 -0.135 3.721) 4.969 1.168 ( 1.583 -0.834 -0.770) 1.948 1.237 ( -0.273 -2.761 0.423) 2.806 1.281 ( 2.731 0.277 1.069) 2.946 1.288 ( 0.666 -2.226 -0.006) 2.323 1.344 ( -3.921 -2.685 -1.256) 4.915 1.491 ( -0.576 4.005 2.513) 4.764 1.557 ( -2.346 -0.819 3.107) 3.978 1.640 ( 0.558 1.652 2.314) 2.897 1.729 ( 5.115 0.243 2.515) 5.706 1.740 ( -7.964 0.096 -1.349) 8.078 1.928 ( 2.780 1.343 -4.365) 5.347 1.933 ( 6.591 -4.749 -0.446) 8.136 2.023 ( 3.553 0.812 -3.825) 5.283 2.096 ( 7.608 -3.434 -5.152) 9.809 2.137 ( 0.243 -1.266 0.791) 1.512 2.341 ( 7.799 -1.625 3.356) 8.645 2.428 ( 0.474 0.971 -3.032) 3.219 2.529 ( -5.230 3.456 1.452) 6.435 2.677 ( 0.314 1.069 -2.891) 3.099 3.008 ( -2.136 -0.453 0.416) 2.222 3.039 ( -1.235 0.469 -0.722) 1.506 3.169 ( 1.961 -0.157 5.967) 6.283 3.433 ( 1.622 0.823 -5.578) 5.867 3.533 ( -3.014 -0.302 0.656) 3.100 3.569 ( -2.935 0.357 -0.293) 2.971 3.626 ( 2.913 0.989 0.526) 3.121 3.681 ( 2.645 -0.376 1.958) 3.312 4.059 ( -0.398 3.573 0.101) 3.596 4.163 ( 0.278 -0.084 0.311) 0.425 4.175 ( -0.335 0.223 0.124) 0.421 4.269 ( -0.295 -3.238 0.444) 3.282 4.629 ( 2.112 1.058 -0.403) 2.397 4.704 ( 1.622 -1.526 -0.359) 2.256 5.065 ( 2.001 0.015 0.200) 2.011 5.070 ( -1.501 0.003 0.267) 1.525 5.242 ( -3.698 1.571 0.218) 4.024 5.351 ( -5.843 -2.832 0.249) 6.498 5.528 ( 3.721 1.674 0.187) 4.085 5.610 ( 2.449 0.528 -1.201) 2.778======================= Grid point 82 (30/63) =======================q-point: (-0.50 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.853 ( 6.223 5.830 1.554) 8.667 0.975 ( 2.520 2.896 0.621) 3.889 1.044 ( -0.789 3.518 5.933) 6.943 1.170 ( -3.501 -0.123 -1.579) 3.842 1.182 ( -2.575 -1.293 -2.172) 3.608 1.220 ( -6.090 1.053 -2.281) 6.588 1.307 ( -2.062 -0.532 0.587) 2.208 1.344 ( -0.560 -2.782 2.326) 3.669 1.456 ( -0.180 1.621 1.947) 2.540 1.541 ( -2.002 3.475 6.486) 7.625 1.575 ( -3.699 -2.423 1.764) 4.760 1.659 ( -0.280 -0.634 1.117) 1.314 1.799 ( 2.284 1.947 -2.339) 3.805 1.978 ( 1.943 0.773 -5.683) 6.055 2.050 ( 1.466 1.966 -0.619) 2.529 2.096 ( 8.423 -0.844 0.193) 8.468 2.165 ( 0.694 4.602 -3.817) 6.019 2.196 ( 5.580 -0.001 -1.385) 5.749 2.335 ( -4.763 4.774 -0.237) 6.748 2.449 ( -0.805 1.944 -0.764) 2.239 2.532 ( 8.762 -2.353 2.615) 9.442 2.686 ( 1.969 1.040 -2.823) 3.596 2.955 ( -5.338 -0.171 0.146) 5.342 3.004 ( -0.517 -2.054 0.809) 2.267 3.231 ( 3.555 0.860 3.488) 5.054 3.414 ( -1.647 1.367 -3.253) 3.894 3.491 ( -4.552 -1.004 -1.225) 4.820 3.562 ( 2.979 -2.107 0.016) 3.649 3.667 ( 2.934 1.903 1.746) 3.908 3.710 ( 1.789 2.004 0.775) 2.796 4.035 ( 0.775 1.336 -0.062) 1.546 4.162 ( -0.390 0.180 0.211) 0.479 4.173 ( 0.209 -0.135 0.126) 0.279 4.288 ( -0.805 -1.854 0.637) 2.119 4.575 ( -5.695 1.944 -0.350) 6.028 4.710 ( -2.280 -0.203 -0.553) 2.355 5.028 ( -2.092 0.198 2.038) 2.927 5.118 ( 3.051 0.166 -1.371) 3.349 5.219 ( -0.786 -1.610 0.850) 1.983 5.272 ( -3.935 -2.685 -0.862) 4.841 5.601 ( 5.279 1.379 0.529) 5.481 5.644 ( 2.989 1.752 -0.908) 3.582======================= Grid point 83 (31/63) =======================q-point: (-0.38 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.811 ( -4.170 9.224 3.594) 10.742 0.882 ( -5.470 6.777 6.850) 11.080 1.003 ( 0.223 2.977 -0.606) 3.047 1.073 ( -1.719 3.566 -3.814) 5.497 1.185 ( -0.214 0.613 -0.636) 0.909 1.215 ( 1.501 -1.536 -0.842) 2.307 1.240 ( -2.535 -0.309 -0.172) 2.560 1.311 ( -4.201 1.851 1.821) 4.938 1.435 ( 0.785 3.252 4.088) 5.282 1.456 ( -2.854 2.004 3.984) 5.295 1.566 ( -4.343 -0.354 -0.105) 4.359 1.630 ( -1.252 1.194 2.936) 3.408 1.786 ( -0.346 2.869 -2.061) 3.549 1.932 ( -2.294 5.369 0.483) 5.859 2.019 ( -3.954 9.557 -1.034) 10.395 2.090 ( 2.285 -0.854 -9.510) 9.818 2.204 ( 3.690 3.943 0.809) 5.461 2.292 ( 7.490 -0.290 -1.053) 7.569 2.336 ( 5.636 -0.255 -0.538) 5.667 2.406 ( -1.665 1.477 -2.576) 3.404 2.662 ( 4.044 -0.579 1.395) 4.316 2.707 ( 1.628 1.776 -0.956) 2.592 2.880 ( -2.917 -1.355 -2.190) 3.891 3.052 ( 1.859 -2.881 1.791) 3.868 3.259 ( -0.933 -1.025 4.078) 4.307 3.363 ( -0.705 2.334 -1.425) 2.824 3.450 ( -1.233 -1.972 -2.809) 3.647 3.615 ( -0.845 -0.492 2.819) 2.984 3.705 ( 4.838 1.814 0.116) 5.168 3.723 ( 2.741 2.212 -0.039) 3.523 4.054 ( 1.424 -0.949 0.098) 1.714 4.153 ( -0.382 0.094 0.462) 0.607 4.178 ( 0.129 -0.204 -0.240) 0.340 4.279 ( -1.664 -0.562 1.093) 2.068 4.431 ( -7.232 1.715 -0.568) 7.454 4.621 ( -7.760 0.535 -1.512) 7.924 4.996 ( -1.458 -0.107 4.226) 4.471 5.163 ( -3.569 0.687 0.209) 3.641 5.169 ( 2.943 0.268 -2.484) 3.861 5.319 ( 2.267 -2.213 -0.354) 3.188 5.663 ( 3.700 0.995 -0.168) 3.835 5.696 ( 4.432 0.941 -0.143) 4.533======================= Grid point 84 (32/63) =======================q-point: (-0.25 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.613 ( -2.839 11.809 6.163) 13.620 0.694 ( -5.887 7.851 12.408) 15.819 0.948 ( -0.798 5.814 -5.374) 7.958 1.016 ( -3.256 8.284 -2.257) 9.183 1.075 ( -5.783 6.857 3.059) 9.478 1.145 ( -3.443 4.457 0.423) 5.648 1.167 ( -3.921 5.352 -2.075) 6.952 1.302 ( -3.496 1.252 -0.805) 3.800 1.358 ( 0.997 0.069 2.732) 2.909 1.416 ( 0.442 2.950 6.522) 7.172 1.490 ( 0.317 0.584 -1.665) 1.793 1.647 ( 1.452 -1.097 0.120) 1.824 1.739 ( -1.896 2.350 -1.493) 3.368 1.796 ( -2.933 10.372 0.505) 10.791 1.887 ( -1.467 5.722 -0.859) 5.969 2.137 ( 1.295 -2.216 -8.599) 8.974 2.222 ( 2.000 2.212 -0.707) 3.065 2.344 ( -2.090 0.296 -2.225) 3.067 2.436 ( 4.069 -2.158 -0.452) 4.628 2.464 ( 8.019 -0.592 -2.025) 8.292 2.696 ( 0.791 1.664 -0.396) 1.884 2.724 ( 2.843 1.040 0.789) 3.129 2.885 ( 0.691 -1.990 -4.771) 5.216 3.061 ( -4.242 -0.088 0.190) 4.247 3.237 ( -1.728 -3.326 6.844) 7.803 3.378 ( 3.821 2.302 0.739) 4.522 3.474 ( 0.413 -1.363 -1.202) 1.864 3.596 ( 0.515 -1.215 1.634) 2.100 3.738 ( 2.220 1.932 0.766) 3.041 3.779 ( 4.222 1.909 -0.716) 4.689 4.092 ( 0.574 -1.763 0.282) 1.875 4.146 ( -0.436 -0.007 0.543) 0.696 4.181 ( -0.139 -0.146 -0.509) 0.548 4.237 ( -2.802 0.560 1.749) 3.350 4.323 ( -3.164 0.533 -1.350) 3.481 4.430 ( -11.964 1.621 -2.504) 12.330 4.978 ( -1.256 -0.940 5.409) 5.632 5.101 ( -0.473 4.043 -0.434) 4.093 5.221 ( 3.501 0.421 -1.767) 3.944 5.346 ( -0.504 0.150 -0.366) 0.640 5.727 ( 3.439 -0.422 -0.222) 3.472 5.756 ( 2.554 0.068 -0.125) 2.558======================= Grid point 85 (33/63) =======================q-point: (-0.12 0.12 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.486 ( -0.000 12.543 8.876) 15.366 0.525 ( -0.000 11.917 11.436) 16.517 0.715 ( -0.000 13.923 16.521) 21.606 0.907 ( -0.000 9.777 -7.205) 12.145 0.940 ( -0.000 4.913 -10.348) 11.455 1.060 ( -0.000 3.407 1.539) 3.739 1.106 ( -0.000 2.687 0.009) 2.687 1.265 ( 0.000 -1.246 -3.251) 3.482 1.368 ( -0.000 3.403 7.883) 8.586 1.393 ( -0.000 0.126 1.933) 1.937 1.511 ( 0.000 -1.066 -2.441) 2.664 1.633 ( -0.000 9.028 -0.728) 9.057 1.668 ( -0.000 6.225 -2.636) 6.760 1.705 ( 0.000 -2.388 0.123) 2.391 1.830 ( -0.000 3.060 1.565) 3.437 2.171 ( 0.000 -1.476 -3.157) 3.485 2.230 ( -0.000 0.422 -7.726) 7.738 2.309 ( -0.000 1.220 -0.701) 1.407 2.518 ( 0.000 -4.557 0.524) 4.588 2.562 ( 0.000 -2.185 -2.876) 3.612 2.683 ( -0.000 1.602 -0.580) 1.704 2.751 ( -0.000 1.056 -1.280) 1.659 2.903 ( -0.000 3.333 -1.017) 3.485 2.994 ( 0.000 -2.476 -3.747) 4.491 3.256 ( 0.000 -1.565 6.663) 6.844 3.407 ( -0.000 1.039 7.573) 7.644 3.461 ( -0.000 1.223 -3.558) 3.762 3.684 ( 0.000 -7.020 -0.213) 7.024 3.752 ( -0.000 1.253 0.704) 1.438 3.800 ( -0.000 1.827 -0.927) 2.049 4.130 ( -0.000 2.147 -0.082) 2.149 4.137 ( -0.000 0.414 -0.253) 0.485 4.154 ( 0.000 -0.408 -0.112) 0.423 4.181 ( 0.000 -0.076 -0.565) 0.570 4.248 ( -0.000 2.625 0.454) 2.664 4.313 ( -0.000 0.351 -1.322) 1.368 4.977 ( 0.000 -1.697 4.352) 4.671 5.051 ( -0.000 4.731 -0.447) 4.752 5.266 ( -0.000 0.423 0.734) 0.848 5.321 ( -0.000 0.778 -1.928) 2.079 5.768 ( 0.000 -0.592 0.111) 0.603 5.779 ( 0.000 -0.356 -0.335) 0.489======================= Grid point 88 (34/63) =======================q-point: ( 0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.952 ( 4.395 -0.000 4.450) 6.254 1.006 ( 4.914 -0.000 0.311) 4.924 1.056 ( 4.901 -0.000 1.946) 5.274 1.069 ( -2.445 0.000 1.494) 2.865 1.165 ( 1.426 -0.000 0.766) 1.618 1.260 ( 1.158 -0.000 -3.269) 3.468 1.274 ( 1.443 -0.000 2.814) 3.163 1.347 ( -0.017 0.000 -0.675) 0.675 1.526 ( -6.148 0.000 0.548) 6.172 1.586 ( -0.743 0.000 2.690) 2.791 1.645 ( -2.556 0.000 2.478) 3.560 1.734 ( 9.865 -0.000 1.128) 9.930 1.762 ( -9.311 0.000 2.034) 9.530 1.837 ( 8.669 -0.000 0.350) 8.677 1.960 ( 4.279 -0.000 -5.516) 6.981 2.008 ( 2.805 -0.000 -5.552) 6.221 2.088 ( 12.948 -0.000 -2.080) 13.114 2.099 ( -0.227 0.000 -0.930) 0.957 2.326 ( 7.281 -0.000 3.953) 8.285 2.441 ( 2.084 -0.000 -3.995) 4.506 2.569 ( -4.747 0.000 1.250) 4.909 2.691 ( 0.644 -0.000 -2.687) 2.763 3.001 ( -3.163 0.000 0.739) 3.248 3.046 ( -1.603 0.000 -0.848) 1.814 3.167 ( 2.328 -0.000 6.362) 6.774 3.445 ( 2.540 -0.000 -5.934) 6.455 3.527 ( -4.066 0.000 1.006) 4.189 3.573 ( -4.098 0.000 -0.657) 4.150 3.649 ( 3.007 -0.000 2.204) 3.728 3.666 ( 4.529 -0.000 0.434) 4.550 4.142 ( -0.081 0.000 0.826) 0.830 4.157 ( -0.050 0.000 -0.053) 0.072 4.180 ( -0.227 0.000 0.272) 0.354 4.195 ( -0.723 0.000 0.063) 0.726 4.653 ( 3.830 -0.000 -0.022) 3.830 4.674 ( 1.535 -0.000 -0.794) 1.728 5.065 ( 2.955 -0.000 0.344) 2.975 5.070 ( -2.240 0.000 0.149) 2.245 5.282 ( -7.526 0.000 0.482) 7.542 5.297 ( -4.211 0.000 -0.049) 4.211 5.548 ( 3.224 -0.000 0.758) 3.312 5.618 ( 3.704 -0.000 -1.792) 4.115======================= Grid point 89 (35/63) =======================q-point: ( 0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.969 ( 1.505 4.287 1.159) 4.689 1.032 ( 4.570 1.963 2.399) 5.522 1.088 ( 2.354 0.445 0.259) 2.409 1.137 ( -2.721 -4.905 -1.325) 5.764 1.167 ( -0.890 -0.030 -0.375) 0.966 1.231 ( -1.264 3.673 -0.748) 3.956 1.327 ( 1.485 0.848 1.502) 2.276 1.330 ( 0.895 0.276 2.317) 2.499 1.442 ( -4.142 -1.634 0.991) 4.562 1.521 ( -5.723 -1.755 0.683) 6.025 1.630 ( -0.428 -1.220 1.638) 2.087 1.648 ( -0.785 4.171 8.164) 9.202 1.864 ( 5.444 2.784 -3.570) 7.081 1.993 ( 3.418 0.416 -2.637) 4.337 2.017 ( 5.006 -2.053 -1.127) 5.527 2.078 ( 4.151 -1.487 -2.756) 5.200 2.159 ( 5.519 -2.066 -1.932) 6.202 2.228 ( 4.691 1.301 -4.030) 6.319 2.444 ( -2.552 3.986 -0.981) 4.834 2.478 ( 1.614 0.429 -0.771) 1.839 2.514 ( 7.833 -0.020 4.617) 9.092 2.710 ( 2.038 0.823 -3.242) 3.917 2.944 ( -3.781 -0.882 0.825) 3.970 2.977 ( -4.275 -0.241 0.733) 4.344 3.241 ( 3.504 0.127 3.737) 5.124 3.448 ( -1.417 1.627 -2.137) 3.037 3.474 ( -3.832 -0.757 -1.496) 4.183 3.524 ( 0.461 -1.240 -0.988) 1.651 3.704 ( 4.042 1.234 1.842) 4.610 3.740 ( 3.571 0.545 0.369) 3.631 4.101 ( -0.085 4.349 0.003) 4.350 4.163 ( -0.275 -0.313 -0.174) 0.451 4.173 ( -0.046 0.160 0.409) 0.441 4.219 ( -0.663 -4.092 0.655) 4.197 4.624 ( -4.961 2.469 -0.237) 5.547 4.682 ( -3.154 -2.093 -0.475) 3.815 5.031 ( -2.137 0.095 1.943) 2.890 5.121 ( 3.297 0.071 -1.413) 3.587 5.194 ( -1.699 -0.591 0.688) 1.926 5.232 ( -2.485 -0.958 -0.691) 2.751 5.623 ( 4.825 0.567 0.784) 4.921 5.675 ( 3.078 0.874 -1.125) 3.392======================= Grid point 90 (36/63) =======================q-point: (-0.50 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( -2.733 3.530 0.117) 4.466 1.026 ( -0.866 3.868 2.219) 4.543 1.083 ( 1.436 4.543 0.762) 4.825 1.126 ( 1.496 -0.368 1.484) 2.139 1.165 ( 2.008 3.374 -0.875) 4.023 1.198 ( 2.261 0.247 -0.727) 2.388 1.283 ( -1.295 3.727 -0.704) 4.008 1.345 ( -0.595 1.366 0.745) 1.666 1.439 ( -1.035 -4.147 3.080) 5.268 1.461 ( -3.600 -2.031 1.703) 4.471 1.597 ( 0.299 4.522 5.956) 7.484 1.644 ( -0.655 -0.499 3.398) 3.496 1.877 ( 1.421 4.532 -5.241) 7.073 1.989 ( -0.368 1.694 -1.549) 2.325 2.099 ( 2.465 0.568 -3.768) 4.539 2.179 ( 0.656 1.405 -1.073) 1.886 2.254 ( 5.429 0.968 -1.305) 5.667 2.297 ( 4.422 -0.992 -2.638) 5.243 2.337 ( -0.575 3.974 -0.778) 4.090 2.449 ( -1.711 2.658 -2.202) 3.852 2.664 ( 6.566 0.580 1.563) 6.774 2.744 ( 2.837 1.296 -1.031) 3.284 2.872 ( -3.733 0.362 -0.324) 3.764 2.968 ( 0.381 -4.307 1.889) 4.718 3.235 ( -4.184 -1.048 3.308) 5.436 3.400 ( -3.747 -0.410 -1.798) 4.176 3.439 ( 2.375 2.236 -2.175) 3.921 3.578 ( 1.549 -2.392 1.325) 3.143 3.761 ( 4.640 2.552 0.771) 5.351 3.776 ( 2.764 2.335 0.146) 3.621 4.067 ( 0.455 2.147 -0.033) 2.195 4.155 ( -0.518 0.049 0.144) 0.540 4.175 ( 0.125 -0.121 -0.132) 0.218 4.239 ( -1.530 -3.071 0.876) 3.541 4.473 ( -7.894 2.139 -0.149) 8.180 4.595 ( -9.134 -2.372 -0.794) 9.470 4.995 ( -1.885 0.040 3.920) 4.350 5.173 ( 2.303 0.464 -2.815) 3.666 5.190 ( 1.909 1.189 0.078) 2.250 5.270 ( 3.409 -2.202 -0.175) 4.062 5.689 ( 3.336 1.139 0.071) 3.526 5.714 ( 2.817 0.654 -0.242) 2.902======================= Grid point 91 (37/63) =======================q-point: (-0.38 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.843 ( -1.234 8.431 3.661) 9.274 0.893 ( -3.655 10.053 8.008) 13.363 1.059 ( 1.187 4.042 -3.491) 5.471 1.145 ( 2.190 4.507 -0.119) 5.012 1.195 ( -1.228 3.055 -0.636) 3.353 1.226 ( 0.789 4.681 -1.605) 5.011 1.274 ( 3.444 -0.653 0.357) 3.523 1.294 ( 0.607 1.851 -0.490) 2.009 1.393 ( -5.164 2.302 1.344) 5.812 1.464 ( -0.228 -1.864 1.081) 2.167 1.537 ( -1.818 4.817 4.778) 7.024 1.618 ( -0.853 -0.108 6.251) 6.310 1.830 ( -0.227 5.433 -4.636) 7.146 1.955 ( -0.682 3.266 0.684) 3.406 2.056 ( -1.563 8.000 -2.869) 8.641 2.135 ( 1.471 3.654 -8.990) 9.815 2.283 ( 0.563 3.102 0.125) 3.155 2.326 ( -1.800 -1.543 0.056) 2.371 2.388 ( 1.624 -2.062 -1.301) 2.929 2.449 ( 5.093 -0.577 -3.758) 6.355 2.732 ( 2.848 1.137 -0.796) 3.168 2.770 ( 2.118 2.751 0.850) 3.574 2.843 ( 1.059 -1.113 -2.661) 3.073 3.027 ( -1.556 -3.426 1.246) 3.964 3.159 ( -4.821 -3.328 6.283) 8.590 3.390 ( 0.697 -3.065 -3.058) 4.386 3.461 ( 2.897 2.657 -0.462) 3.958 3.587 ( -1.899 -0.133 2.273) 2.964 3.791 ( 2.605 2.736 0.810) 3.864 3.825 ( 4.779 2.246 -0.548) 5.309 4.073 ( 1.599 0.049 0.108) 1.603 4.146 ( -0.434 0.026 0.278) 0.516 4.177 ( -0.046 -0.146 -0.530) 0.552 4.226 ( -3.026 -1.621 1.004) 3.577 4.340 ( -4.733 0.931 -0.336) 4.835 4.431 ( -10.516 -0.987 -0.819) 10.593 4.967 ( -1.212 -0.134 5.282) 5.421 5.183 ( 1.468 2.823 -2.808) 4.243 5.241 ( 4.278 1.320 -0.787) 4.546 5.336 ( 1.062 -0.981 0.178) 1.456 5.725 ( 2.229 0.319 -0.044) 2.252 5.756 ( 1.835 -0.007 -0.171) 1.843======================= Grid point 92 (38/63) =======================q-point: (-0.25 0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.738 ( -0.000 9.620 12.447) 15.731 0.752 ( -0.000 10.969 4.810) 11.977 1.020 ( -0.000 7.016 -2.727) 7.528 1.100 ( -0.000 11.320 0.726) 11.343 1.111 ( -0.000 7.373 -4.777) 8.785 1.154 ( -0.000 6.199 0.699) 6.239 1.187 ( -0.000 4.951 -0.967) 5.045 1.283 ( -0.000 2.842 -0.828) 2.960 1.386 ( 0.000 -1.287 1.566) 2.027 1.464 ( -0.000 5.087 6.749) 8.451 1.479 ( 0.000 -1.990 -1.269) 2.360 1.638 ( 0.000 -3.275 5.376) 6.295 1.766 ( -0.000 5.604 -4.933) 7.466 1.880 ( -0.000 9.065 0.398) 9.074 1.948 ( -0.000 8.104 -1.505) 8.243 2.132 ( 0.000 -0.620 -11.884) 11.900 2.267 ( -0.000 2.645 0.040) 2.646 2.311 ( 0.000 -1.264 0.569) 1.386 2.428 ( 0.000 -3.397 0.446) 3.426 2.524 ( 0.000 -1.709 -4.817) 5.111 2.740 ( -0.000 3.560 -1.155) 3.742 2.763 ( 0.000 -0.051 -2.247) 2.248 2.933 ( 0.000 -2.699 0.001) 2.699 2.947 ( -0.000 1.062 -1.975) 2.242 3.183 ( 0.000 -4.907 8.291) 9.634 3.448 ( 0.000 -3.283 -3.670) 4.924 3.460 ( -0.000 3.567 3.203) 4.794 3.571 ( 0.000 -2.480 0.542) 2.538 3.794 ( -0.000 2.321 1.235) 2.629 3.850 ( -0.000 2.440 -0.886) 2.596 4.132 ( 0.000 -1.176 0.605) 1.322 4.142 ( -0.000 0.144 0.260) 0.297 4.157 ( -0.000 0.255 -0.484) 0.547 4.178 ( 0.000 -0.174 -0.746) 0.766 4.285 ( -0.000 0.838 0.746) 1.122 4.327 ( -0.000 0.732 -0.787) 1.075 4.958 ( 0.000 -0.329 5.528) 5.538 5.159 ( -0.000 4.337 -2.995) 5.271 5.285 ( -0.000 1.374 0.968) 1.680 5.330 ( -0.000 0.113 -0.944) 0.951 5.754 ( 0.000 -0.685 0.221) 0.720 5.773 ( 0.000 -0.220 -0.522) 0.566======================= Grid point 97 (39/63) =======================q-point: ( 0.38 -0.62 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.985 ( 1.682 -0.000 -0.013) 1.682 1.032 ( -3.464 0.000 -2.839) 4.479 1.126 ( 4.662 -0.000 1.913) 5.039 1.182 ( 3.459 -0.000 -0.301) 3.472 1.209 ( 3.835 -0.000 -0.047) 3.835 1.237 ( -2.769 0.000 2.059) 3.451 1.349 ( -3.492 0.000 4.686) 5.844 1.352 ( 1.448 -0.000 -1.472) 2.065 1.363 ( 1.020 -0.000 1.846) 2.109 1.417 ( -2.991 0.000 1.366) 3.288 1.611 ( -0.834 0.000 2.275) 2.423 1.676 ( 0.378 -0.000 7.898) 7.907 1.919 ( -0.109 0.000 -6.238) 6.239 2.049 ( 0.259 -0.000 -5.404) 5.410 2.109 ( 5.817 -0.000 1.861) 6.107 2.122 ( 4.106 -0.000 0.407) 4.126 2.269 ( 7.085 -0.000 -4.940) 8.637 2.281 ( 1.094 -0.000 -4.634) 4.762 2.402 ( -3.516 0.000 1.272) 3.739 2.495 ( 0.265 -0.000 -2.570) 2.584 2.673 ( 7.251 -0.000 2.205) 7.579 2.757 ( 2.814 -0.000 -1.412) 3.148 2.880 ( -2.441 0.000 1.343) 2.786 2.908 ( -2.567 0.000 1.166) 2.819 3.222 ( -5.420 0.000 3.213) 6.300 3.390 ( -4.628 0.000 -3.241) 5.650 3.484 ( 3.964 -0.000 0.995) 4.087 3.537 ( 1.395 -0.000 -0.645) 1.537 3.791 ( 4.873 -0.000 0.753) 4.931 3.804 ( 3.088 -0.000 0.240) 3.098 4.135 ( -0.519 0.000 -0.305) 0.602 4.136 ( -1.174 0.000 -0.329) 1.220 4.172 ( -0.357 0.000 0.932) 0.998 4.183 ( -0.160 0.000 0.393) 0.425 4.511 ( -9.048 0.000 0.459) 9.060 4.551 ( -8.694 0.000 -1.030) 8.755 4.995 ( -1.929 0.000 3.852) 4.309 5.179 ( 3.041 -0.000 -3.006) 4.275 5.211 ( 3.579 -0.000 0.414) 3.602 5.236 ( 2.662 -0.000 -0.497) 2.708 5.703 ( 3.750 -0.000 0.281) 3.760 5.722 ( 1.702 -0.000 -0.424) 1.754======================= Grid point 99 (40/63) =======================q-point: (-0.50 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 128Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.976 ( 0.331 4.046 0.479) 4.088 1.069 ( 2.880 1.752 0.923) 3.495 1.105 ( -2.692 3.741 3.445) 5.755 1.189 ( 2.852 0.205 1.879) 3.421 1.238 ( 1.449 0.908 -0.486) 1.777 1.268 ( 3.056 2.132 0.009) 3.726 1.322 ( -1.084 -1.697 1.459) 2.486 1.332 ( -0.369 2.691 -1.372) 3.043 1.392 ( 1.081 -0.054 0.183) 1.098 1.405 ( -1.468 -2.040 -0.238) 2.524 1.599 ( -0.905 0.459 4.603) 4.713 1.662 ( -0.064 2.838 6.962) 7.518 1.907 ( -0.502 0.681 -4.695) 4.770 2.004 ( -1.962 2.891 -3.900) 5.236 2.173 ( 3.974 1.157 -0.335) 4.152 2.198 ( 1.129 1.294 -0.943) 1.959 2.296 ( 0.442 -0.691 -2.594) 2.721 2.340 ( -1.819 1.801 -0.653) 2.641 2.376 ( 3.555 0.133 -5.620) 6.651 2.466 ( -0.376 2.323 -5.276) 5.777 2.747 ( 1.718 0.448 0.658) 1.893 2.809 ( 3.383 0.846 1.636) 3.852 2.853 ( 0.743 1.490 0.712) 1.810 2.927 ( 0.867 -4.664 1.860) 5.096 3.106 ( -7.518 -1.498 4.620) 8.950 3.329 ( -2.557 -1.730 -4.250) 5.252 3.527 ( 2.874 2.808 0.270) 4.027 3.573 ( 0.422 -1.357 1.674) 2.196 3.841 ( 2.076 1.470 0.772) 2.659 3.867 ( 4.242 1.262 -0.278) 4.434 4.096 ( 0.292 1.987 0.039) 2.009 4.142 ( -0.587 -0.888 -0.183) 1.080 4.170 ( -0.660 -1.015 0.117) 1.217 4.183 ( -1.007 -1.065 0.217) 1.481 4.356 ( -6.710 0.532 0.567) 6.755 4.406 ( -7.854 -0.926 -0.641) 7.934 4.967 ( -1.177 0.042 5.316) 5.445 5.219 ( 1.762 0.737 -4.213) 4.626 5.272 ( 4.125 1.498 0.008) 4.388 5.307 ( 2.709 -1.600 -0.041) 3.146 5.737 ( 0.820 0.516 0.190) 0.987 5.755 ( 1.781 -0.125 -0.231) 1.800======================= Grid point 100 (41/63) =======================q-point: (-0.38 0.38 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 72Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.938 ( -0.000 6.420 2.785) 6.998 0.947 ( -0.000 9.341 8.972) 12.952 1.110 ( -0.000 2.768 -3.824) 4.720 1.210 ( -0.000 2.343 1.566) 2.818 1.219 ( -0.000 3.334 -1.251) 3.561 1.287 ( -0.000 3.478 -2.974) 4.576 1.321 ( 0.000 -3.635 1.332) 3.871 1.328 ( -0.000 3.223 -0.545) 3.268 1.374 ( -0.000 3.788 -0.032) 3.788 1.412 ( 0.000 -3.592 -1.098) 3.756 1.560 ( -0.000 3.121 7.357) 7.991 1.624 ( -0.000 3.110 6.777) 7.456 1.879 ( -0.000 3.835 -4.926) 6.243 1.965 ( -0.000 0.847 -1.129) 1.411 2.153 ( -0.000 8.678 -2.700) 9.088 2.199 ( -0.000 4.716 -8.874) 10.049 2.264 ( 0.000 -1.722 2.145) 2.751 2.319 ( -0.000 0.815 -1.111) 1.378 2.387 ( -0.000 0.743 -1.379) 1.566 2.486 ( 0.000 -1.800 -6.260) 6.514 2.756 ( 0.000 -0.193 -1.507) 1.519 2.817 ( -0.000 3.088 0.081) 3.089 2.891 ( 0.000 -1.228 3.066) 3.303 2.951 ( 0.000 -0.703 -2.057) 2.174 3.064 ( 0.000 -5.513 8.263) 9.933 3.347 ( 0.000 -4.605 -4.307) 6.306 3.539 ( -0.000 3.265 1.316) 3.520 3.558 ( -0.000 0.268 1.412) 1.438 3.844 ( -0.000 2.053 1.248) 2.402 3.896 ( -0.000 1.667 -0.706) 1.810 4.112 ( 0.000 -0.613 0.668) 0.907 4.145 ( -0.000 0.107 0.186) 0.215 4.149 ( 0.000 -0.677 -0.694) 0.969 4.176 ( 0.000 -0.028 -0.790) 0.791 4.291 ( 0.000 -0.148 1.248) 1.257 4.335 ( -0.000 0.002 -0.550) 0.550 4.956 ( -0.000 0.032 5.800) 5.800 5.222 ( -0.000 1.696 -4.599) 4.902 5.314 ( -0.000 0.869 0.552) 1.029 5.328 ( 0.000 -0.173 -0.261) 0.313 5.743 ( 0.000 -0.209 0.468) 0.512 5.771 ( -0.000 0.011 -0.555) 0.555======================= Grid point 108 (42/63) =======================q-point: (-0.50 0.50 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.020 ( 0.000 -0.000 1.865) 1.865 1.086 ( 0.000 -0.000 6.784) 6.784 1.140 ( -0.000 0.000 -2.606) 2.606 1.222 ( 0.000 -0.000 1.954) 1.954 1.255 ( -0.000 0.000 1.984) 1.984 1.259 ( 0.000 -0.000 -0.004) 0.004 1.316 ( 0.000 -0.000 2.780) 2.780 1.329 ( 0.000 -0.000 -2.580) 2.580 1.375 ( 0.000 -0.000 -2.722) 2.722 1.422 ( 0.000 -0.000 -1.362) 1.362 1.606 ( 0.000 -0.000 5.221) 5.221 1.676 ( 0.000 -0.000 6.552) 6.552 1.903 ( 0.000 -0.000 -3.953) 3.953 1.994 ( 0.000 -0.000 -3.890) 3.890 2.192 ( 0.000 -0.000 1.586) 1.586 2.249 ( -0.000 0.000 -0.918) 0.918 2.310 ( 0.000 -0.000 -2.630) 2.630 2.316 ( -0.000 0.000 -1.667) 1.667 2.422 ( 0.000 -0.000 -8.154) 8.154 2.457 ( 0.000 -0.000 -7.251) 7.251 2.759 ( 0.000 -0.000 1.214) 1.214 2.853 ( 0.000 -0.000 1.191) 1.191 2.878 ( 0.000 -0.000 3.440) 3.440 2.936 ( 0.000 -0.000 -1.609) 1.609 2.989 ( 0.000 -0.000 8.423) 8.423 3.292 ( 0.000 -0.000 -5.372) 5.372 3.562 ( 0.000 -0.000 2.064) 2.064 3.578 ( 0.000 -0.000 0.677) 0.677 3.869 ( 0.000 -0.000 1.174) 1.174 3.915 ( 0.000 -0.000 -0.563) 0.563 4.105 ( 0.000 -0.000 0.565) 0.565 4.140 ( 0.000 -0.000 -0.699) 0.699 4.146 ( 0.000 -0.000 0.133) 0.133 4.175 ( 0.000 -0.000 -0.781) 0.781 4.287 ( 0.000 -0.000 1.385) 1.385 4.333 ( 0.000 -0.000 -0.478) 0.478 4.957 ( 0.000 -0.000 5.894) 5.894 5.240 ( 0.000 -0.000 -4.757) 4.757 5.321 ( 0.000 -0.000 0.029) 0.029 5.326 ( 0.000 -0.000 -0.160) 0.160 5.742 ( 0.000 -0.000 0.584) 0.584 5.771 ( 0.000 -0.000 -0.525) 0.525======================= Grid point 138 (43/63) =======================q-point: ( 0.00 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 42Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.557 ( 0.000 0.000 -11.623) 11.623 0.557 ( 0.000 0.000 11.623) 11.623 0.612 ( 0.000 0.000 -13.217) 13.217 0.612 ( 0.000 0.000 13.217) 13.217 1.051 ( 0.000 0.000 -17.233) 17.233 1.051 ( 0.000 0.000 17.233) 17.233 1.058 ( 0.000 0.000 -1.586) 1.586 1.058 ( 0.000 0.000 1.586) 1.586 1.456 ( 0.000 0.000 -3.256) 3.256 1.456 ( 0.000 0.000 3.256) 3.256 1.486 ( 0.000 0.000 -6.547) 6.547 1.486 ( 0.000 0.000 6.547) 6.547 1.617 ( 0.000 0.000 -6.072) 6.072 1.617 ( 0.000 0.000 6.072) 6.072 1.960 ( 0.000 0.000 -10.672) 10.672 1.960 ( 0.000 0.000 10.672) 10.672 2.239 ( 0.000 0.000 -2.760) 2.760 2.239 ( 0.000 0.000 2.760) 2.760 2.604 ( 0.000 0.000 -0.951) 0.951 2.604 ( 0.000 0.000 0.951) 0.951 2.693 ( 0.000 0.000 -1.950) 1.950 2.693 ( 0.000 0.000 1.950) 1.950 2.916 ( 0.000 0.000 -4.725) 4.725 2.916 ( 0.000 0.000 4.725) 4.725 3.364 ( 0.000 0.000 -4.097) 4.097 3.364 ( 0.000 0.000 4.097) 4.097 3.640 ( 0.000 0.000 -10.504) 10.504 3.640 ( 0.000 0.000 10.504) 10.504 3.754 ( 0.000 0.000 -1.432) 1.432 3.754 ( 0.000 0.000 1.432) 1.432 4.098 ( 0.000 0.000 -0.127) 0.127 4.098 ( 0.000 0.000 0.127) 0.127 4.166 ( 0.000 0.000 -0.891) 0.891 4.166 ( 0.000 0.000 0.891) 0.891 4.266 ( 0.000 0.000 -2.446) 2.446 4.266 ( 0.000 0.000 2.446) 2.446 5.005 ( 0.000 0.000 -0.559) 0.559 5.005 ( 0.000 0.000 0.559) 0.559 5.284 ( 0.000 0.000 -1.056) 1.056 5.284 ( 0.000 0.000 1.056) 1.056 5.779 ( 0.000 0.000 -0.241) 0.241 5.779 ( 0.000 0.000 0.241) 0.241======================= Grid point 140 (44/63) =======================q-point: ( 0.12 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.633 ( 3.676 -2.830 -0.000) 4.639 0.683 ( 10.691 -0.325 0.000) 10.696 0.706 ( 6.435 -6.520 0.000) 9.161 0.794 ( 11.151 -7.659 0.000) 13.528 1.088 ( 2.397 -0.750 -0.000) 2.512 1.099 ( 2.781 -1.540 0.000) 3.179 1.129 ( 6.572 -1.865 -0.000) 6.831 1.135 ( 8.552 -3.080 0.000) 9.090 1.414 ( -1.684 0.606 0.000) 1.790 1.431 ( -2.576 -1.122 -0.000) 2.810 1.511 ( 2.486 -0.197 0.000) 2.494 1.527 ( 1.318 -1.315 -0.000) 1.862 1.657 ( 2.546 -3.059 0.000) 3.980 1.673 ( 3.522 -3.589 -0.000) 5.029 1.939 ( -1.876 0.871 -0.000) 2.068 1.940 ( -1.457 0.507 0.000) 1.542 2.226 ( -1.491 0.203 0.000) 1.505 2.259 ( 0.196 -2.621 0.000) 2.629 2.477 ( -9.006 1.820 0.000) 9.188 2.483 ( -9.755 1.305 0.000) 9.842 2.692 ( -0.353 0.136 -0.000) 0.378 2.702 ( 0.170 -0.406 0.000) 0.440 2.907 ( 1.792 4.639 0.000) 4.973 3.013 ( 4.386 -4.239 0.000) 6.100 3.346 ( -0.851 1.579 0.000) 1.794 3.387 ( -0.303 -1.448 0.000) 1.480 3.541 ( -4.960 2.827 0.000) 5.710 3.584 ( -2.998 -1.206 -0.000) 3.232 3.732 ( -2.144 -0.177 0.000) 2.152 3.736 ( -1.985 -0.525 -0.000) 2.054 4.157 ( 2.482 3.416 -0.000) 4.222 4.164 ( 0.224 0.251 -0.000) 0.337 4.171 ( 2.373 0.770 0.000) 2.495 4.268 ( 2.727 -0.353 -0.000) 2.750 4.270 ( -0.182 -1.094 0.000) 1.109 4.290 ( 11.602 -6.031 0.000) 13.076 5.048 ( 2.588 -0.592 0.000) 2.655 5.051 ( 4.103 -0.927 0.000) 4.207 5.223 ( -3.106 3.295 0.000) 4.529 5.300 ( 0.064 -3.091 0.000) 3.091 5.738 ( -3.929 0.737 0.000) 3.997 5.750 ( -3.377 -0.360 0.000) 3.396======================= Grid point 142 (45/63) =======================q-point: ( 0.25 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.745 ( 4.332 -3.121 0.000) 5.339 0.858 ( 7.776 -1.108 0.000) 7.854 0.922 ( 9.773 -2.815 0.000) 10.170 0.986 ( 4.362 -3.362 0.000) 5.508 1.136 ( 2.158 -1.633 0.000) 2.707 1.171 ( 3.336 -2.484 0.000) 4.159 1.274 ( -1.075 0.057 -0.000) 1.077 1.292 ( 7.681 -2.886 0.000) 8.205 1.416 ( 0.632 -0.296 0.000) 0.698 1.509 ( 11.954 -3.970 0.000) 12.596 1.562 ( 2.161 -0.462 -0.000) 2.210 1.566 ( 3.049 -0.119 0.000) 3.051 1.782 ( 4.070 -4.027 0.000) 5.725 1.783 ( 5.257 -7.910 -0.000) 9.498 1.880 ( -3.218 1.302 -0.000) 3.472 1.909 ( -2.913 -0.589 0.000) 2.972 2.170 ( -4.227 -0.599 0.000) 4.270 2.235 ( -9.553 -2.404 0.000) 9.851 2.337 ( -5.266 -0.928 0.000) 5.347 2.356 ( -1.141 -1.508 0.000) 1.891 2.668 ( -2.220 0.399 0.000) 2.256 2.698 ( -1.001 0.325 0.000) 1.053 2.903 ( 3.908 4.054 0.000) 5.631 3.085 ( -0.498 -1.571 0.000) 1.648 3.314 ( -1.531 0.097 0.000) 1.534 3.356 ( -2.689 0.226 0.000) 2.698 3.477 ( 1.944 3.571 0.000) 4.066 3.614 ( 2.205 -2.866 0.000) 3.616 3.690 ( -2.919 -0.668 0.000) 2.994 3.691 ( -3.683 0.035 0.000) 3.683 4.113 ( -1.716 3.935 0.000) 4.293 4.165 ( 0.220 0.233 -0.000) 0.320 4.176 ( -0.018 0.116 0.000) 0.117 4.283 ( -0.143 -1.871 0.000) 1.876 4.394 ( 8.627 -0.336 0.000) 8.634 4.530 ( 7.957 -5.096 0.000) 9.449 5.074 ( 0.275 -0.149 0.000) 0.313 5.101 ( -1.991 -1.123 0.000) 2.286 5.202 ( 7.387 3.833 0.000) 8.322 5.332 ( 0.096 -0.433 0.000) 0.443 5.647 ( -4.967 -0.106 0.000) 4.968 5.674 ( -5.900 -0.949 0.000) 5.976======================= Grid point 144 (46/63) =======================q-point: ( 0.38 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.794 ( -1.671 -0.559 0.000) 1.762 0.941 ( 0.924 -0.733 0.000) 1.179 1.071 ( 2.068 -2.919 0.000) 3.577 1.090 ( 6.836 -1.067 0.000) 6.919 1.210 ( 4.132 -0.308 0.000) 4.144 1.230 ( 1.862 2.942 -0.000) 3.482 1.267 ( 2.231 -2.610 0.000) 3.434 1.409 ( 0.714 -4.902 0.000) 4.954 1.466 ( 5.753 4.506 0.000) 7.308 1.611 ( 2.392 -0.827 -0.000) 2.531 1.638 ( 5.973 -0.904 0.000) 6.041 1.667 ( 3.690 1.802 -0.000) 4.106 1.807 ( -7.490 -0.275 -0.000) 7.495 1.809 ( -2.462 1.562 0.000) 2.916 1.941 ( 5.907 -6.219 0.000) 8.578 1.984 ( 4.811 -8.478 0.000) 9.748 2.046 ( -12.245 -2.368 0.000) 12.472 2.175 ( 0.636 -3.500 0.000) 3.557 2.287 ( -0.144 0.852 0.000) 0.864 2.395 ( 1.785 -2.458 0.000) 3.038 2.605 ( -4.019 0.761 0.000) 4.090 2.649 ( -3.267 2.015 0.000) 3.838 2.964 ( 5.482 1.170 0.000) 5.606 3.051 ( -2.073 1.325 0.000) 2.460 3.292 ( -1.172 -0.530 0.000) 1.286 3.319 ( -1.278 -0.387 -0.000) 1.335 3.516 ( 4.968 2.188 0.000) 5.428 3.605 ( -4.712 1.370 0.000) 4.907 3.646 ( -3.241 -1.287 0.000) 3.487 3.682 ( 2.010 -1.921 0.000) 2.780 4.046 ( -1.501 2.357 0.000) 2.794 4.166 ( 0.153 0.143 -0.000) 0.210 4.176 ( 0.024 0.045 0.000) 0.052 4.302 ( 0.152 -1.382 0.000) 1.391 4.540 ( 6.682 -0.668 0.000) 6.715 4.673 ( 3.605 -2.706 0.000) 4.508 5.074 ( -1.031 -0.027 0.000) 1.032 5.076 ( -0.166 -0.231 -0.000) 0.284 5.285 ( -3.290 2.623 0.000) 4.208 5.316 ( 8.319 2.875 0.000) 8.802 5.572 ( -7.074 -1.742 0.000) 7.285 5.597 ( -1.673 -1.340 0.000) 2.143======================= Grid point 146 (47/63) =======================q-point: (-0.50 0.00 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 52Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.762 ( 0.000 -0.000 0.000) 0.000 0.947 ( 0.000 -0.000 0.000) 0.000 1.101 ( 0.000 -0.000 0.000) 0.000 1.162 ( 0.000 -0.000 0.000) 0.000 1.252 ( 0.000 0.000 0.000) 0.000 1.274 ( -0.000 -0.000 0.000) 0.000 1.281 ( 0.000 0.000 0.000) 0.000 1.445 ( 0.000 0.000 0.000) 0.000 1.482 ( 0.000 -0.000 0.000) 0.000 1.640 ( -0.000 0.000 0.000) 0.000 1.689 ( 0.000 0.000 -0.000) 0.000 1.718 ( -0.000 -0.000 0.000) 0.000 1.763 ( 0.000 -0.000 0.000) 0.000 1.780 ( 0.000 -0.000 0.000) 0.000 1.871 ( -0.000 -0.000 0.000) 0.000 2.058 ( 0.000 -0.000 0.000) 0.000 2.101 ( 0.000 -0.000 0.000) 0.000 2.154 ( 0.000 -0.000 0.000) 0.000 2.332 ( 0.000 -0.000 0.000) 0.000 2.446 ( -0.000 0.000 0.000) 0.000 2.544 ( -0.000 -0.000 -0.000) 0.000 2.579 ( 0.000 -0.000 0.000) 0.000 3.019 ( 0.000 -0.000 0.000) 0.000 3.021 ( 0.000 -0.000 -0.000) 0.000 3.285 ( 0.000 -0.000 0.000) 0.000 3.315 ( 0.000 -0.000 -0.000) 0.000 3.541 ( 0.000 -0.000 0.000) 0.000 3.565 ( -0.000 -0.000 0.000) 0.000 3.612 ( 0.000 0.000 0.000) 0.000 3.712 ( 0.000 -0.000 0.000) 0.000 4.019 ( 0.000 -0.000 0.000) 0.000 4.167 ( 0.000 -0.000 0.000) 0.000 4.176 ( 0.000 -0.000 0.000) 0.000 4.312 ( 0.000 -0.000 0.000) 0.000 4.611 ( -0.000 -0.000 0.000) 0.000 4.719 ( 0.000 -0.000 0.000) 0.000 5.066 ( 0.000 -0.000 0.000) 0.000 5.075 ( 0.000 -0.000 0.000) 0.000 5.227 ( 0.000 -0.000 0.000) 0.000 5.398 ( -0.000 -0.000 0.000) 0.000 5.493 ( 0.000 -0.000 0.000) 0.000 5.594 ( 0.000 -0.000 0.000) 0.000======================= Grid point 158 (48/63) =======================q-point: ( 0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.783 ( 9.172 -0.000 -0.808) 9.208 0.783 ( 9.172 0.000 0.808) 9.208 0.920 ( 9.131 0.000 -0.212) 9.134 0.920 ( 9.131 -0.000 0.212) 9.134 1.128 ( 2.083 0.000 -0.587) 2.165 1.128 ( 2.083 -0.000 0.587) 2.165 1.257 ( 4.812 -0.000 -6.553) 8.130 1.257 ( 4.812 -0.000 6.553) 8.130 1.439 ( 7.113 0.000 -2.014) 7.393 1.439 ( 7.113 -0.000 2.014) 7.393 1.574 ( 4.452 -0.000 -4.910) 6.627 1.574 ( 4.452 -0.000 4.910) 6.627 1.705 ( 3.496 -0.000 -4.151) 5.427 1.705 ( 3.496 -0.000 4.151) 5.427 1.900 ( -2.956 0.000 -10.163) 10.585 1.900 ( -2.956 0.000 10.163) 10.585 2.185 ( -7.109 0.000 -2.553) 7.554 2.185 ( -7.109 0.000 2.553) 7.554 2.331 ( -4.586 0.000 -2.256) 5.111 2.331 ( -4.586 0.000 2.256) 5.111 2.688 ( -1.069 0.000 -0.570) 1.211 2.688 ( -1.069 0.000 0.570) 1.211 3.008 ( 2.013 0.000 -1.735) 2.657 3.008 ( 2.013 0.000 1.735) 2.657 3.339 ( -2.427 0.000 -0.755) 2.541 3.339 ( -2.427 0.000 0.755) 2.541 3.549 ( 1.942 0.000 -1.767) 2.626 3.549 ( 1.942 0.000 1.767) 2.626 3.688 ( -3.148 0.000 -0.441) 3.179 3.688 ( -3.148 0.000 0.441) 3.179 4.168 ( 0.079 -0.000 -0.822) 0.826 4.168 ( 0.079 -0.000 0.822) 0.826 4.216 ( -1.534 0.000 -0.847) 1.752 4.216 ( -1.534 0.000 0.847) 1.752 4.426 ( 9.363 0.000 -1.429) 9.472 4.426 ( 9.363 0.000 1.429) 9.472 5.080 ( 0.045 0.000 -3.497) 3.498 5.080 ( 0.045 0.000 3.497) 3.498 5.289 ( 4.252 -0.000 -3.598) 5.570 5.289 ( 4.252 0.000 3.598) 5.570 5.655 ( -6.158 0.000 -0.132) 6.160 5.655 ( -6.158 0.000 0.132) 6.160======================= Grid point 160 (49/63) =======================q-point: ( 0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.872 ( 6.148 6.460 0.000) 8.918 0.938 ( 3.971 -0.018 0.000) 3.971 1.021 ( 2.292 -0.802 0.000) 2.428 1.081 ( 7.973 -2.064 0.000) 8.236 1.166 ( 2.842 -2.344 0.000) 3.684 1.197 ( 2.734 -3.177 0.000) 4.191 1.274 ( 1.152 1.050 -0.000) 1.559 1.309 ( 0.435 -3.041 0.000) 3.072 1.576 ( 8.053 5.648 0.000) 9.836 1.616 ( 5.444 1.097 -0.000) 5.554 1.641 ( 4.717 0.531 0.000) 4.747 1.679 ( 5.082 -1.162 0.000) 5.213 1.783 ( -0.974 -3.760 -0.000) 3.884 1.789 ( 1.238 -4.092 0.000) 4.275 1.845 ( 0.408 0.082 -0.000) 0.417 1.864 ( 2.801 -1.039 0.000) 2.988 2.023 ( -9.046 0.880 0.000) 9.088 2.087 ( -1.351 -4.232 0.000) 4.442 2.306 ( 1.431 1.127 0.000) 1.821 2.343 ( 1.929 -2.242 -0.000) 2.958 2.641 ( -2.400 1.984 0.000) 3.114 2.669 ( -2.217 -0.311 0.000) 2.239 3.007 ( 2.594 2.531 0.000) 3.624 3.053 ( -0.919 -1.262 0.000) 1.561 3.296 ( -0.711 0.742 0.000) 1.028 3.312 ( -1.474 -0.525 -0.000) 1.565 3.573 ( 4.110 2.908 0.000) 5.035 3.617 ( -2.363 -0.213 -0.000) 2.373 3.627 ( -3.624 -0.487 0.000) 3.657 3.638 ( 1.443 -2.088 0.000) 2.538 4.128 ( -1.541 4.704 0.000) 4.950 4.169 ( 0.021 0.052 -0.000) 0.056 4.178 ( 0.032 0.264 0.000) 0.266 4.240 ( -0.679 -4.135 0.000) 4.190 4.547 ( 7.222 1.469 0.000) 7.369 4.602 ( 5.940 -3.385 0.000) 6.837 5.072 ( -0.204 -0.067 0.000) 0.214 5.072 ( -0.629 -0.064 -0.000) 0.632 5.339 ( -1.436 2.093 0.000) 2.539 5.359 ( 4.489 0.614 0.000) 4.530 5.550 ( -5.321 0.019 0.000) 5.321 5.568 ( -2.046 -1.292 0.000) 2.420======================= Grid point 162 (50/63) =======================q-point: ( 0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.852 ( 2.889 7.717 0.000) 8.240 0.974 ( 2.303 1.986 0.000) 3.042 1.075 ( 1.892 -1.938 0.000) 2.708 1.154 ( 1.536 0.492 0.000) 1.613 1.240 ( -2.326 -1.839 0.000) 2.966 1.292 ( 4.943 -0.836 -0.000) 5.013 1.310 ( 3.459 1.225 0.000) 3.669 1.320 ( -5.196 -5.897 -0.000) 7.860 1.532 ( -2.643 2.490 0.000) 3.631 1.634 ( -4.872 -2.228 0.000) 5.357 1.676 ( 1.006 2.162 -0.000) 2.384 1.746 ( 0.455 -1.328 -0.000) 1.404 1.762 ( 3.040 2.321 0.000) 3.825 1.789 ( -1.012 2.046 0.000) 2.282 1.920 ( 5.292 1.150 0.000) 5.415 1.983 ( 5.352 -5.248 0.000) 7.496 2.042 ( 7.875 -2.804 0.000) 8.359 2.145 ( 0.002 -1.765 0.000) 1.765 2.351 ( 4.443 1.443 0.000) 4.671 2.417 ( 3.622 -1.780 0.000) 4.036 2.575 ( -1.040 2.453 -0.000) 2.665 2.614 ( -2.718 1.787 0.000) 3.253 3.020 ( -0.836 0.090 0.000) 0.841 3.023 ( -2.169 0.080 -0.000) 2.170 3.295 ( 1.257 0.815 0.000) 1.498 3.315 ( 1.695 0.012 -0.000) 1.695 3.547 ( -2.918 0.310 0.000) 2.935 3.560 ( -3.934 -0.366 0.000) 3.951 3.631 ( 4.059 1.585 0.000) 4.357 3.705 ( 2.292 -0.862 0.000) 2.449 4.060 ( -0.561 3.790 0.000) 3.831 4.168 ( -0.121 0.041 0.000) 0.128 4.177 ( 0.001 0.098 0.000) 0.098 4.275 ( -0.225 -3.332 0.000) 3.340 4.623 ( 1.969 1.145 0.000) 2.278 4.700 ( 1.936 -1.664 0.000) 2.553 5.067 ( 0.105 0.150 0.000) 0.183 5.074 ( 0.245 -0.105 0.000) 0.267 5.245 ( -3.704 1.615 0.000) 4.040 5.355 ( -6.616 -2.945 0.000) 7.242 5.533 ( 5.073 2.484 0.000) 5.649 5.592 ( 2.079 -0.264 0.000) 2.095======================= Grid point 164 (51/63) =======================q-point: (-0.50 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.877 ( 7.967 5.757 0.000) 9.829 0.983 ( 1.248 3.021 0.000) 3.268 1.122 ( 1.648 0.781 0.000) 1.824 1.133 ( -4.930 2.563 0.000) 5.556 1.161 ( -5.780 -1.670 0.000) 6.016 1.200 ( -5.723 -1.513 0.000) 5.920 1.318 ( -1.509 2.162 0.000) 2.636 1.373 ( -0.605 -3.306 -0.000) 3.361 1.485 ( -1.048 1.723 0.000) 2.017 1.593 ( -3.721 -3.392 0.000) 5.035 1.668 ( 1.071 2.801 -0.000) 2.999 1.696 ( -2.651 4.578 0.000) 5.290 1.769 ( 1.112 -1.892 0.000) 2.194 1.819 ( 4.878 0.684 0.000) 4.926 2.049 ( -2.240 3.114 0.000) 3.836 2.090 ( 11.441 1.158 0.000) 11.500 2.130 ( 1.226 3.516 0.000) 3.724 2.181 ( 4.866 -3.179 0.000) 5.812 2.321 ( -3.177 4.838 0.000) 5.788 2.445 ( -1.753 2.020 0.000) 2.675 2.607 ( 3.851 -0.993 -0.000) 3.977 2.612 ( 5.777 0.929 0.000) 5.852 2.956 ( -5.660 0.218 0.000) 5.664 3.010 ( 0.180 -2.110 0.000) 2.118 3.316 ( 2.562 1.522 0.000) 2.980 3.333 ( 0.074 0.782 -0.000) 0.785 3.482 ( -5.662 -0.930 0.000) 5.738 3.561 ( 3.460 -2.412 0.000) 4.218 3.682 ( 3.780 1.940 0.000) 4.249 3.724 ( 0.453 1.834 0.000) 1.889 4.035 ( 0.800 1.341 0.000) 1.561 4.164 ( -0.253 -0.038 0.000) 0.256 4.175 ( -0.061 0.027 0.000) 0.066 4.296 ( -0.600 -1.882 0.000) 1.975 4.570 ( -5.604 1.987 0.000) 5.946 4.703 ( -2.705 -0.069 0.000) 2.706 5.074 ( 0.945 0.073 0.000) 0.948 5.080 ( 0.427 0.171 -0.000) 0.460 5.235 ( 2.233 -1.846 -0.000) 2.897 5.255 ( -7.131 -2.442 0.000) 7.538 5.613 ( 6.044 1.913 0.000) 6.339 5.626 ( 2.460 1.297 -0.000) 2.781======================= Grid point 166 (52/63) =======================q-point: (-0.38 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.903 ( -7.166 3.227 -0.000) 7.859 0.904 ( 2.215 10.238 0.000) 10.475 0.993 ( -3.144 4.249 0.000) 5.286 1.058 ( -1.682 2.675 0.000) 3.160 1.168 ( -0.682 0.838 0.000) 1.081 1.209 ( 0.981 -1.329 0.000) 1.652 1.237 ( -1.038 -0.158 0.000) 1.050 1.337 ( -5.257 0.878 -0.000) 5.330 1.454 ( 0.692 2.417 0.000) 2.515 1.538 ( -6.590 -0.794 0.000) 6.637 1.616 ( -0.966 4.463 0.000) 4.566 1.634 ( -0.869 4.543 0.000) 4.625 1.824 ( 1.871 -2.464 -0.000) 3.094 1.867 ( -1.788 2.090 0.000) 2.750 1.938 ( -1.250 3.990 0.000) 4.182 2.011 ( -4.014 10.625 0.000) 11.358 2.220 ( 1.635 4.195 0.000) 4.502 2.268 ( 9.187 0.384 0.000) 9.195 2.332 ( 5.535 -2.326 0.000) 6.004 2.388 ( -1.881 1.295 0.000) 2.284 2.681 ( 2.154 -0.793 -0.000) 2.296 2.687 ( 4.065 2.140 0.000) 4.594 2.853 ( -4.877 -0.513 0.000) 4.904 3.070 ( 2.208 -2.713 0.000) 3.498 3.335 ( 0.607 -1.410 0.000) 1.535 3.346 ( 1.881 2.855 -0.000) 3.419 3.401 ( -3.564 -3.240 -0.000) 4.816 3.643 ( -0.060 -1.184 0.000) 1.186 3.709 ( 3.248 2.681 0.000) 4.211 3.722 ( 3.335 2.181 0.000) 3.985 4.056 ( 1.525 -1.116 0.000) 1.889 4.160 ( -0.292 -0.160 -0.000) 0.333 4.174 ( -0.115 -0.084 0.000) 0.143 4.295 ( -1.146 -0.770 0.000) 1.380 4.423 ( -7.650 2.002 0.000) 7.907 4.602 ( -8.209 1.095 0.000) 8.282 5.083 ( 0.118 0.502 0.000) 0.515 5.103 ( 1.548 -1.036 0.000) 1.863 5.166 ( -3.636 0.738 0.000) 3.710 5.314 ( 2.895 -1.797 0.000) 3.407 5.661 ( 3.422 1.127 0.000) 3.603 5.694 ( 4.742 0.927 0.000) 4.832======================= Grid point 168 (53/63) =======================q-point: (-0.25 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.755 ( -2.231 6.300 0.000) 6.684 0.799 ( 0.412 10.609 0.000) 10.617 0.881 ( -3.057 7.551 0.000) 8.146 0.953 ( -5.063 6.727 -0.000) 8.419 1.135 ( -1.087 3.191 -0.000) 3.371 1.144 ( -2.330 2.392 0.000) 3.339 1.197 ( -5.857 4.234 0.000) 7.227 1.258 ( -7.892 6.299 0.000) 10.097 1.396 ( -0.120 -0.870 0.000) 0.878 1.456 ( 1.016 0.925 0.000) 1.374 1.560 ( -0.046 4.249 0.000) 4.249 1.580 ( 0.397 3.998 -0.000) 4.018 1.765 ( -2.512 4.798 -0.000) 5.416 1.794 ( -3.539 8.184 0.000) 8.916 1.908 ( 1.232 -0.912 -0.000) 1.533 1.927 ( -0.227 -0.570 0.000) 0.614 2.244 ( 2.899 1.515 0.000) 3.271 2.322 ( -1.396 2.635 0.000) 2.982 2.424 ( 5.292 -2.582 0.000) 5.889 2.446 ( 4.977 -1.637 0.000) 5.240 2.703 ( 0.285 -0.118 -0.000) 0.308 2.707 ( 0.836 1.498 0.000) 1.715 2.838 ( 2.041 -1.620 0.000) 2.606 3.066 ( -5.045 0.620 0.000) 5.083 3.332 ( 1.327 -0.241 0.000) 1.349 3.380 ( 1.109 -2.314 0.000) 2.566 3.468 ( 4.663 -3.175 0.000) 5.641 3.600 ( -2.265 0.614 0.000) 2.347 3.755 ( 3.086 2.047 0.000) 3.703 3.763 ( 3.616 1.864 -0.000) 4.068 4.096 ( 0.433 -1.894 0.000) 1.943 4.158 ( -0.183 -0.232 -0.000) 0.295 4.169 ( -0.776 -0.079 0.000) 0.780 4.270 ( -3.150 -0.677 0.000) 3.222 4.295 ( -3.156 1.863 0.000) 3.665 4.400 ( -11.022 2.947 0.000) 11.409 5.069 ( -0.858 1.123 -0.000) 1.413 5.076 ( -3.008 0.892 0.000) 3.137 5.193 ( 5.956 0.849 0.000) 6.017 5.342 ( -0.546 0.807 0.000) 0.974 5.724 ( 3.632 -0.407 0.000) 3.655 5.754 ( 2.414 0.039 0.000) 2.414======================= Grid point 170 (54/63) =======================q-point: (-0.12 0.12 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.706 ( -0.000 7.707 -10.832) 13.294 0.706 ( -0.000 7.707 10.832) 13.294 0.730 ( -0.000 12.574 -8.777) 15.334 0.730 ( -0.000 12.574 8.777) 15.334 1.068 ( -0.000 2.734 -8.905) 9.315 1.068 ( -0.000 2.734 8.905) 9.315 1.109 ( -0.000 3.720 -6.450) 7.445 1.109 ( -0.000 3.720 6.450) 7.445 1.445 ( -0.000 -0.399 -2.560) 2.591 1.445 ( 0.000 -0.399 2.560) 2.591 1.533 ( -0.000 3.548 -6.486) 7.393 1.533 ( -0.000 3.548 6.486) 7.393 1.682 ( -0.000 5.505 -1.871) 5.814 1.682 ( -0.000 5.505 1.871) 5.814 1.940 ( 0.000 -1.688 -9.274) 9.427 1.940 ( 0.000 -1.688 9.274) 9.427 2.265 ( -0.000 2.062 -3.038) 3.672 2.265 ( -0.000 2.062 3.038) 3.672 2.528 ( 0.000 -4.793 -0.599) 4.830 2.528 ( 0.000 -4.793 0.599) 4.830 2.702 ( -0.000 0.480 -2.381) 2.429 2.702 ( -0.000 0.480 2.381) 2.429 2.931 ( -0.000 0.812 -1.735) 1.916 2.931 ( 0.000 0.812 1.735) 1.916 3.374 ( -0.000 0.405 -4.632) 4.649 3.374 ( 0.000 0.405 4.632) 4.649 3.587 ( 0.000 -3.831 -7.701) 8.602 3.587 ( 0.000 -3.831 7.701) 8.602 3.775 ( -0.000 1.870 -1.346) 2.304 3.775 ( -0.000 1.870 1.346) 2.304 4.130 ( -0.000 1.622 -0.013) 1.622 4.130 ( 0.000 1.622 0.013) 1.622 4.165 ( -0.000 -0.160 -0.774) 0.791 4.165 ( 0.000 -0.160 0.774) 0.791 4.278 ( -0.000 1.155 -1.761) 2.106 4.278 ( 0.000 1.155 1.761) 2.106 5.033 ( -0.000 2.118 -1.373) 2.524 5.033 ( -0.000 2.118 1.373) 2.524 5.287 ( -0.000 0.501 -0.838) 0.976 5.287 ( 0.000 0.501 0.838) 0.976 5.773 ( -0.000 -0.527 -0.202) 0.564 5.773 ( 0.000 -0.527 0.202) 0.564======================= Grid point 176 (55/63) =======================q-point: ( 0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 57Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.007 ( 3.445 -0.000 -0.710) 3.518 1.007 ( 3.445 -0.000 0.710) 3.518 1.088 ( 0.609 0.000 -0.046) 0.611 1.088 ( 0.609 0.000 0.046) 0.611 1.195 ( 0.538 0.000 -2.099) 2.166 1.195 ( 0.538 0.000 2.099) 2.166 1.325 ( 2.932 -0.000 -1.406) 3.252 1.325 ( 2.932 -0.000 1.406) 3.252 1.585 ( -6.760 0.000 -3.061) 7.421 1.585 ( -6.760 0.000 3.061) 7.421 1.722 ( 1.278 0.000 -3.138) 3.388 1.722 ( 1.278 0.000 3.138) 3.388 1.834 ( 6.854 -0.000 -0.065) 6.854 1.834 ( 6.854 -0.000 0.065) 6.854 1.871 ( 1.810 0.000 -4.308) 4.673 1.871 ( 1.810 -0.000 4.308) 4.673 2.081 ( 5.998 0.000 -0.158) 6.000 2.081 ( 5.998 0.000 0.158) 6.000 2.383 ( 4.960 -0.000 -1.639) 5.224 2.383 ( 4.960 -0.000 1.639) 5.224 2.621 ( -1.840 0.000 -3.288) 3.768 2.621 ( -1.840 0.000 3.288) 3.768 3.022 ( -2.146 0.000 -1.160) 2.439 3.022 ( -2.146 0.000 1.160) 2.439 3.311 ( 1.871 -0.000 -6.637) 6.895 3.311 ( 1.871 -0.000 6.637) 6.895 3.552 ( -4.112 0.000 -1.184) 4.279 3.552 ( -4.112 0.000 1.184) 4.279 3.672 ( 3.896 0.000 -0.016) 3.896 3.672 ( 3.896 0.000 0.016) 3.896 4.155 ( -0.679 0.000 -0.032) 0.680 4.155 ( -0.679 0.000 0.032) 0.680 4.190 ( 0.032 0.000 -0.175) 0.178 4.190 ( 0.032 0.000 0.175) 0.178 4.658 ( 2.794 0.000 -0.211) 2.802 4.658 ( 2.794 0.000 0.211) 2.802 5.071 ( 0.256 -0.000 -0.105) 0.277 5.071 ( 0.256 0.000 0.105) 0.277 5.292 ( -6.233 0.000 -0.098) 6.234 5.292 ( -6.233 0.000 0.098) 6.234 5.576 ( 3.975 -0.000 -1.667) 4.310 5.576 ( 3.975 -0.000 1.667) 4.310======================= Grid point 178 (56/63) =======================q-point: ( 0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.990 ( 2.138 4.501 0.000) 4.983 1.045 ( 0.692 1.720 0.000) 1.854 1.102 ( 3.150 -1.012 -0.000) 3.308 1.119 ( -3.878 -4.685 0.000) 6.082 1.186 ( -1.509 1.796 -0.000) 2.346 1.187 ( 0.062 1.864 0.000) 1.865 1.357 ( 0.822 1.119 -1.007) 1.715 1.357 ( 0.930 1.092 1.007) 1.752 1.489 ( -2.547 -0.444 0.000) 2.585 1.516 ( -4.001 -3.104 0.000) 5.064 1.719 ( 0.752 1.031 -0.000) 1.276 1.735 ( 0.098 -1.083 0.000) 1.087 1.823 ( 0.069 6.177 -0.000) 6.177 1.859 ( 2.807 3.180 0.000) 4.242 2.023 ( 6.463 -4.194 0.000) 7.705 2.044 ( 9.098 -4.824 0.000) 10.297 2.156 ( 1.517 0.995 -0.000) 1.814 2.165 ( 4.683 0.485 0.000) 4.708 2.428 ( 0.353 3.902 0.000) 3.918 2.469 ( 1.584 -0.082 0.000) 1.586 2.616 ( 2.644 1.062 -0.000) 2.849 2.626 ( 4.848 0.192 0.000) 4.852 2.963 ( -4.493 0.247 0.000) 4.500 2.974 ( -2.785 -1.063 -0.000) 2.981 3.345 ( 2.253 0.825 0.000) 2.400 3.347 ( 0.127 0.441 -0.000) 0.459 3.479 ( -4.020 0.691 0.000) 4.079 3.511 ( 0.236 -2.105 0.000) 2.118 3.724 ( 4.095 1.729 0.000) 4.445 3.746 ( 2.956 -0.059 0.000) 2.957 4.101 ( -0.230 4.337 0.000) 4.343 4.161 ( -0.442 -0.570 0.000) 0.721 4.179 ( -0.057 0.425 0.000) 0.429 4.227 ( -0.452 -4.074 0.000) 4.099 4.621 ( -4.621 2.633 0.000) 5.319 4.676 ( -3.508 -2.202 0.000) 4.142 5.078 ( 0.755 0.218 -0.000) 0.786 5.082 ( 0.659 -0.087 0.000) 0.665 5.210 ( -0.467 -0.458 0.000) 0.655 5.217 ( -3.873 -1.090 0.000) 4.024 5.645 ( 4.662 0.866 -0.000) 4.741 5.648 ( 3.484 0.571 0.000) 3.530======================= Grid point 180 (57/63) =======================q-point: (-0.50 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 98Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.968 ( -4.539 2.020 0.000) 4.969 1.048 ( 2.036 -3.261 0.000) 3.844 1.108 ( 0.261 5.346 0.000) 5.352 1.123 ( 4.044 8.669 0.000) 9.566 1.173 ( 3.291 0.014 0.000) 3.291 1.176 ( 2.221 0.899 -0.000) 2.396 1.291 ( -4.433 3.550 0.000) 5.679 1.352 ( -1.255 0.899 -0.000) 1.544 1.471 ( -1.427 -1.180 0.000) 1.851 1.490 ( -3.780 -3.429 0.000) 5.103 1.722 ( 1.166 2.818 -0.000) 3.050 1.733 ( -0.424 3.671 0.000) 3.696 1.785 ( 1.854 1.101 0.000) 2.156 1.870 ( 0.381 0.374 -0.000) 0.534 2.065 ( -0.760 5.601 0.000) 5.652 2.178 ( 0.906 3.186 0.000) 3.312 2.244 ( 6.068 -4.776 0.000) 7.722 2.245 ( 6.076 -2.552 -0.000) 6.591 2.341 ( -1.375 6.238 0.000) 6.388 2.417 ( -3.947 2.029 0.000) 4.438 2.687 ( 4.481 1.435 0.000) 4.705 2.729 ( 5.721 1.022 0.000) 5.812 2.868 ( -4.598 1.425 0.000) 4.814 2.986 ( 0.995 -4.495 0.000) 4.604 3.308 ( -2.821 -0.846 0.000) 2.945 3.342 ( -4.744 -2.197 -0.000) 5.228 3.424 ( 2.501 4.097 0.000) 4.800 3.590 ( 2.770 -3.219 0.000) 4.247 3.773 ( 3.897 2.289 -0.000) 4.520 3.776 ( 2.637 2.732 0.000) 3.797 4.067 ( 0.491 2.108 0.000) 2.164 4.157 ( -0.432 -0.249 0.000) 0.499 4.174 ( -0.204 0.086 0.000) 0.221 4.251 ( -1.411 -3.180 0.000) 3.479 4.471 ( -7.804 2.438 0.000) 8.176 4.585 ( -9.183 -2.199 0.000) 9.443 5.090 ( 0.462 -0.077 -0.000) 0.468 5.092 ( 0.505 0.269 0.000) 0.572 5.192 ( 1.366 1.315 0.000) 1.896 5.267 ( 3.752 -2.295 0.000) 4.398 5.690 ( 2.717 1.344 0.000) 3.031 5.711 ( 3.506 0.494 -0.000) 3.541======================= Grid point 182 (58/63) =======================q-point: (-0.38 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( 1.588 5.673 0.000) 5.891 1.001 ( -1.417 6.451 0.000) 6.605 1.037 ( 0.262 7.425 0.000) 7.429 1.108 ( -1.927 8.116 -0.000) 8.342 1.194 ( -0.178 2.112 -0.000) 2.120 1.198 ( 1.310 2.371 0.000) 2.709 1.285 ( 6.031 -2.488 0.000) 6.524 1.292 ( -2.384 4.075 0.000) 4.721 1.417 ( -6.397 1.334 0.000) 6.535 1.457 ( -1.641 -1.209 0.000) 2.039 1.676 ( 0.547 5.906 0.000) 5.931 1.689 ( 0.338 5.202 0.000) 5.213 1.823 ( 0.779 -2.143 -0.000) 2.280 1.847 ( -2.031 0.806 0.000) 2.185 1.975 ( -0.040 7.219 0.000) 7.219 2.060 ( -3.725 10.726 0.000) 11.354 2.282 ( 1.004 1.798 0.000) 2.059 2.347 ( -2.746 -0.259 0.000) 2.758 2.370 ( 4.209 -2.738 0.000) 5.021 2.397 ( 4.112 -3.075 0.000) 5.135 2.717 ( 1.580 1.893 0.000) 2.466 2.757 ( -0.737 3.018 0.000) 3.106 2.832 ( 3.879 0.685 0.000) 3.939 3.040 ( -2.719 -3.019 0.000) 4.063 3.287 ( -2.165 -3.727 0.000) 4.311 3.303 ( -0.766 -4.203 -0.000) 4.273 3.462 ( 5.026 2.505 0.000) 5.616 3.611 ( -2.542 0.023 0.000) 2.542 3.810 ( 4.182 2.432 0.000) 4.838 3.810 ( 3.366 2.741 -0.000) 4.341 4.074 ( 1.687 -0.036 0.000) 1.687 4.154 ( -0.180 -0.235 -0.000) 0.296 4.167 ( -0.626 -0.047 0.000) 0.628 4.239 ( -3.652 -2.149 0.000) 4.237 4.335 ( -4.159 1.702 0.000) 4.494 4.421 ( -10.044 -0.556 0.000) 10.059 5.088 ( -0.336 0.494 -0.000) 0.597 5.090 ( -0.038 0.824 0.000) 0.824 5.234 ( 5.142 2.144 0.000) 5.571 5.338 ( 1.075 -1.023 0.000) 1.484 5.725 ( 2.538 0.484 0.000) 2.583 5.754 ( 1.522 -0.041 0.000) 1.522======================= Grid point 184 (59/63) =======================q-point: (-0.25 0.25 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 57Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.885 ( -0.000 7.737 -7.023) 10.449 0.885 ( -0.000 7.737 7.023) 10.449 0.971 ( -0.000 8.860 -8.464) 12.253 0.971 ( -0.000 8.860 8.464) 12.253 1.162 ( -0.000 4.626 -1.698) 4.928 1.162 ( -0.000 4.626 1.698) 4.928 1.221 ( -0.000 6.709 -4.757) 8.225 1.221 ( -0.000 6.709 4.757) 8.225 1.429 ( -0.000 -1.504 -2.045) 2.539 1.429 ( 0.000 -1.504 2.045) 2.539 1.630 ( -0.000 5.270 -7.409) 9.092 1.630 ( -0.000 5.270 7.409) 9.092 1.817 ( -0.000 4.121 -10.627) 11.398 1.817 ( -0.000 4.121 10.627) 11.398 1.922 ( -0.000 3.120 -0.341) 3.138 1.922 ( -0.000 3.120 0.341) 3.138 2.302 ( -0.000 0.881 -1.321) 1.587 2.302 ( 0.000 0.881 1.321) 1.587 2.450 ( 0.000 -2.655 -1.995) 3.321 2.450 ( 0.000 -2.655 1.995) 3.321 2.717 ( -0.000 1.382 -0.558) 1.491 2.717 ( -0.000 1.382 0.558) 1.491 2.941 ( -0.000 0.099 -0.003) 0.099 2.941 ( 0.000 0.099 0.003) 0.099 3.341 ( 0.000 -4.073 -6.280) 7.485 3.341 ( 0.000 -4.073 6.280) 7.485 3.537 ( -0.000 0.046 -2.985) 2.985 3.537 ( 0.000 0.046 2.985) 2.985 3.824 ( -0.000 2.485 -1.426) 2.865 3.824 ( -0.000 2.485 1.426) 2.865 4.145 ( -0.000 -0.236 -0.155) 0.283 4.145 ( 0.000 -0.236 0.155) 0.283 4.157 ( 0.000 -0.282 -1.054) 1.091 4.157 ( 0.000 -0.282 1.054) 1.091 4.306 ( -0.000 1.079 -0.902) 1.406 4.306 ( 0.000 1.079 0.902) 1.406 5.074 ( -0.000 1.481 -4.874) 5.094 5.074 ( -0.000 1.481 4.874) 5.094 5.307 ( -0.000 1.084 -0.647) 1.263 5.307 ( 0.000 1.084 0.647) 1.263 5.761 ( -0.000 -0.433 -0.388) 0.581 5.761 ( 0.000 -0.433 0.388) 0.581======================= Grid point 194 (60/63) =======================q-point: ( 0.38 -0.62 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.993 ( -0.726 0.000 -0.720) 1.023 0.993 ( -0.726 0.000 0.720) 1.023 1.162 ( 3.896 -0.000 -1.249) 4.091 1.162 ( 3.896 -0.000 1.249) 4.091 1.230 ( 2.743 -0.000 -1.616) 3.183 1.230 ( 2.743 -0.000 1.616) 3.183 1.357 ( -1.463 0.000 -0.548) 1.562 1.357 ( -1.463 0.000 0.548) 1.562 1.434 ( -3.244 0.000 -0.737) 3.326 1.434 ( -3.244 0.000 0.737) 3.326 1.737 ( 0.981 -0.000 -9.023) 9.076 1.737 ( 0.981 -0.000 9.023) 9.076 1.876 ( -0.344 0.000 -9.503) 9.509 1.876 ( -0.344 0.000 9.503) 9.509 2.149 ( 6.929 -0.000 -0.015) 6.929 2.149 ( 6.929 -0.000 0.015) 6.929 2.200 ( 1.517 0.000 -0.645) 1.648 2.200 ( 1.517 0.000 0.645) 1.648 2.439 ( -2.956 0.000 -2.066) 3.606 2.439 ( -2.956 0.000 2.066) 3.606 2.723 ( 6.099 -0.000 -1.921) 6.394 2.723 ( 6.099 -0.000 1.921) 6.394 2.906 ( -2.501 0.000 -0.472) 2.545 2.906 ( -2.501 0.000 0.472) 2.545 3.308 ( -5.021 0.000 -4.212) 6.554 3.308 ( -5.021 0.000 4.212) 6.554 3.512 ( 3.249 0.000 -0.710) 3.325 3.512 ( 3.249 0.000 0.710) 3.325 3.805 ( 3.669 -0.000 -0.285) 3.680 3.805 ( 3.669 -0.000 0.285) 3.680 4.132 ( -0.766 0.000 -0.001) 0.766 4.132 ( -0.766 0.000 0.001) 0.766 4.185 ( -0.462 0.000 -0.062) 0.466 4.185 ( -0.462 0.000 0.062) 0.466 4.527 ( -8.750 0.000 -0.506) 8.765 4.527 ( -8.750 0.000 0.506) 8.765 5.093 ( 0.651 -0.000 -4.738) 4.783 5.093 ( 0.651 -0.000 4.738) 4.783 5.223 ( 3.130 -0.000 -0.322) 3.146 5.223 ( 3.130 -0.000 0.322) 3.146 5.711 ( 2.777 -0.000 -0.405) 2.807 5.711 ( 2.777 -0.000 0.405) 2.807======================= Grid point 198 (61/63) =======================q-point: (-0.50 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 96Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.989 ( 3.291 3.423 0.000) 4.749 1.051 ( 2.510 -1.510 0.000) 2.929 1.185 ( 1.293 5.034 0.000) 5.197 1.226 ( 2.006 0.228 0.000) 2.019 1.241 ( 1.450 1.978 0.000) 2.452 1.252 ( -1.329 1.696 -0.000) 2.154 1.283 ( 1.161 5.836 -0.000) 5.951 1.351 ( 0.459 0.819 0.000) 0.939 1.398 ( -2.253 -2.489 0.000) 3.357 1.402 ( -3.364 -3.442 -0.000) 4.813 1.751 ( 0.646 0.421 -0.000) 0.771 1.757 ( 0.660 0.468 0.000) 0.809 1.833 ( -0.109 3.393 0.000) 3.394 1.861 ( -1.676 1.034 -0.000) 1.969 2.151 ( 2.101 7.131 0.000) 7.434 2.216 ( -0.077 2.345 -0.000) 2.347 2.273 ( 2.391 -2.552 0.000) 3.497 2.290 ( 4.173 -4.333 0.000) 6.016 2.359 ( -4.562 1.976 -0.000) 4.971 2.372 ( -1.143 1.026 0.000) 1.535 2.777 ( 2.571 2.932 0.000) 3.899 2.808 ( 0.979 0.709 -0.000) 1.209 2.860 ( 2.544 2.365 0.000) 3.473 2.946 ( 0.607 -5.072 0.000) 5.108 3.220 ( -5.103 -1.819 0.000) 5.418 3.226 ( -4.060 -2.360 -0.000) 4.696 3.532 ( 3.504 3.379 0.000) 4.868 3.591 ( 0.806 -1.893 0.000) 2.057 3.857 ( 3.177 1.477 0.000) 3.504 3.858 ( 3.107 1.342 -0.000) 3.384 4.096 ( 0.510 1.999 0.000) 2.063 4.141 ( -0.471 -1.334 -0.000) 1.415 4.168 ( -0.683 0.207 0.000) 0.713 4.187 ( -2.056 -2.029 0.000) 2.889 4.366 ( -5.844 1.303 -0.000) 5.987 4.396 ( -7.953 -1.425 0.000) 8.080 5.099 ( 0.380 0.404 -0.000) 0.555 5.102 ( 0.308 0.198 0.000) 0.366 5.272 ( 4.057 1.514 0.000) 4.330 5.306 ( 2.788 -1.682 0.000) 3.256 5.740 ( 1.519 0.732 -0.000) 1.686 5.751 ( 1.154 -0.285 0.000) 1.189======================= Grid point 200 (62/63) =======================q-point: (-0.38 0.38 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.018 ( -0.000 4.597 -4.184) 6.216 1.018 ( 0.000 4.597 4.184) 6.216 1.134 ( -0.000 6.630 -7.090) 9.707 1.134 ( -0.000 6.630 7.090) 9.707 1.239 ( -0.000 2.407 -1.329) 2.750 1.239 ( -0.000 2.407 1.329) 2.750 1.338 ( -0.000 2.035 -0.494) 2.094 1.338 ( -0.000 2.035 0.494) 2.094 1.380 ( -0.000 -1.966 -1.128) 2.266 1.380 ( 0.000 -1.966 1.128) 2.266 1.738 ( -0.000 3.557 -8.065) 8.814 1.738 ( -0.000 3.557 8.065) 8.814 1.822 ( -0.000 0.258 -10.925) 10.928 1.822 ( -0.000 0.258 10.925) 10.928 2.106 ( -0.000 9.661 -0.442) 9.671 2.106 ( 0.000 9.661 0.442) 9.671 2.302 ( -0.000 -0.595 -1.016) 1.178 2.302 ( 0.000 -0.595 1.016) 1.178 2.386 ( 0.000 -3.425 -2.020) 3.976 2.386 ( 0.000 -3.425 2.020) 3.976 2.772 ( -0.000 3.241 -2.662) 4.194 2.772 ( -0.000 3.241 2.662) 4.194 2.934 ( -0.000 -0.730 -0.254) 0.773 2.934 ( 0.000 -0.730 0.254) 0.773 3.228 ( 0.000 -5.398 -6.768) 8.657 3.228 ( 0.000 -5.398 6.768) 8.657 3.565 ( -0.000 1.711 -0.398) 1.757 3.565 ( 0.000 1.711 0.398) 1.757 3.873 ( -0.000 1.904 -1.335) 2.325 3.873 ( -0.000 1.904 1.335) 2.325 4.130 ( -0.000 -0.720 -0.559) 0.912 4.130 ( 0.000 -0.720 0.559) 0.912 4.156 ( -0.000 0.027 -0.868) 0.868 4.156 ( -0.000 0.027 0.868) 0.868 4.317 ( -0.000 0.063 -1.038) 1.040 4.317 ( 0.000 0.063 1.038) 1.040 5.098 ( -0.000 0.733 -6.739) 6.779 5.098 ( -0.000 0.733 6.739) 6.779 5.322 ( -0.000 0.217 -0.124) 0.250 5.322 ( 0.000 0.217 0.124) 0.250 5.756 ( -0.000 -0.020 -0.660) 0.661 5.756 ( 0.000 -0.020 0.660) 0.661======================= Grid point 216 (63/63) =======================q-point: (-0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 34Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.074 ( 0.000 -0.000 -3.086) 3.086 1.074 ( -0.000 0.000 3.086) 3.086 1.235 ( 0.000 -0.000 -6.103) 6.103 1.235 ( 0.000 -0.000 6.103) 6.103 1.253 ( 0.000 -0.000 -0.729) 0.729 1.253 ( -0.000 0.000 0.729) 0.729 1.312 ( 0.000 -0.000 -2.942) 2.942 1.312 ( 0.000 -0.000 2.942) 2.942 1.379 ( 0.000 -0.000 -2.677) 2.677 1.379 ( 0.000 -0.000 2.677) 2.677 1.763 ( 0.000 -0.000 -8.401) 8.401 1.763 ( 0.000 -0.000 8.401) 8.401 1.849 ( 0.000 -0.000 -8.725) 8.725 1.849 ( 0.000 -0.000 8.725) 8.725 2.229 ( -0.000 0.000 -1.293) 1.293 2.229 ( 0.000 -0.000 1.293) 1.293 2.306 ( -0.000 0.000 -2.029) 2.029 2.306 ( -0.000 0.000 2.029) 2.029 2.322 ( 0.000 -0.000 -4.158) 4.158 2.322 ( 0.000 -0.000 4.158) 4.158 2.817 ( 0.000 -0.000 -3.432) 3.432 2.817 ( 0.000 -0.000 3.432) 3.432 2.922 ( 0.000 -0.000 -0.621) 0.621 2.922 ( 0.000 -0.000 0.621) 0.621 3.158 ( 0.000 -0.000 -7.112) 7.112 3.158 ( 0.000 -0.000 7.112) 7.112 3.587 ( 0.000 -0.000 -0.169) 0.169 3.587 ( 0.000 -0.000 0.169) 0.169 3.896 ( 0.000 -0.000 -1.199) 1.199 3.896 ( 0.000 -0.000 1.199) 1.199 4.122 ( 0.000 -0.000 -0.907) 0.907 4.122 ( 0.000 -0.000 0.907) 0.907 4.157 ( 0.000 -0.000 -0.832) 0.832 4.157 ( 0.000 -0.000 0.832) 0.832 4.316 ( 0.000 -0.000 -1.145) 1.145 4.316 ( 0.000 -0.000 1.145) 1.145 5.106 ( 0.000 -0.000 -7.297) 7.297 5.106 ( 0.000 -0.000 7.297) 7.297 5.322 ( 0.000 -0.000 -0.140) 0.140 5.322 ( 0.000 -0.000 0.140) 0.140 5.757 ( 0.000 -0.000 -0.741) 0.741 5.757 ( 0.000 -0.000 0.741) 0.741=================== 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 3/10752 10.0 82.346 72.521 69.292 0.000 0.000 -0.000 3/10752 20.0 23.411 21.753 17.953 0.000 0.000 -0.000 3/10752 30.0 12.615 10.992 8.754 0.000 0.000 -0.000 3/10752 40.0 8.560 7.091 5.586 0.000 0.000 -0.000 3/10752 50.0 6.520 5.207 4.085 0.000 0.000 -0.000 3/10752 60.0 5.302 4.120 3.228 0.000 0.000 -0.000 3/10752 70.0 4.490 3.417 2.677 0.000 0.000 -0.000 3/10752 80.0 3.906 2.925 2.292 0.000 0.000 -0.000 3/10752 90.0 3.463 2.561 2.008 0.000 0.000 -0.000 3/10752 100.0 3.114 2.280 1.789 0.000 0.000 -0.000 3/10752 110.0 2.831 2.056 1.615 0.000 0.000 -0.000 3/10752 120.0 2.597 1.874 1.472 0.000 0.000 -0.000 3/10752 130.0 2.399 1.722 1.354 0.000 0.000 -0.000 3/10752 140.0 2.229 1.593 1.253 0.000 0.000 -0.000 3/10752 150.0 2.083 1.483 1.167 0.000 0.000 -0.000 3/10752 160.0 1.954 1.387 1.092 0.000 0.000 -0.000 3/10752 170.0 1.841 1.303 1.026 0.000 0.000 -0.000 3/10752 180.0 1.740 1.229 0.968 0.000 0.000 -0.000 3/10752 190.0 1.650 1.163 0.916 0.000 0.000 -0.000 3/10752 200.0 1.568 1.103 0.870 0.000 0.000 -0.000 3/10752 210.0 1.494 1.050 0.828 0.000 0.000 -0.000 3/10752 220.0 1.427 1.002 0.790 0.000 0.000 -0.000 3/10752 230.0 1.366 0.957 0.755 0.000 0.000 -0.000 3/10752 240.0 1.310 0.917 0.724 0.000 0.000 -0.000 3/10752 250.0 1.258 0.880 0.694 0.000 0.000 -0.000 3/10752 260.0 1.210 0.846 0.668 0.000 0.000 -0.000 3/10752 270.0 1.166 0.814 0.643 0.000 0.000 -0.000 3/10752 280.0 1.125 0.785 0.620 0.000 0.000 -0.000 3/10752 290.0 1.086 0.758 0.598 0.000 0.000 -0.000 3/10752 300.0 1.051 0.732 0.578 0.000 0.000 -0.000 3/10752 310.0 1.017 0.709 0.560 0.000 0.000 -0.000 3/10752 320.0 0.986 0.686 0.542 0.000 0.000 -0.000 3/10752 330.0 0.956 0.665 0.526 0.000 0.000 -0.000 3/10752 340.0 0.928 0.646 0.510 0.000 0.000 -0.000 3/10752 350.0 0.902 0.627 0.496 0.000 0.000 -0.000 3/10752 360.0 0.877 0.610 0.482 0.000 0.000 -0.000 3/10752 370.0 0.854 0.593 0.469 0.000 0.000 -0.000 3/10752 380.0 0.831 0.578 0.456 0.000 0.000 -0.000 3/10752 390.0 0.810 0.563 0.445 0.000 0.000 -0.000 3/10752 400.0 0.790 0.549 0.434 0.000 0.000 -0.000 3/10752 410.0 0.771 0.535 0.423 0.000 0.000 -0.000 3/10752 420.0 0.753 0.522 0.413 0.000 0.000 -0.000 3/10752 430.0 0.735 0.510 0.403 0.000 0.000 -0.000 3/10752 440.0 0.719 0.499 0.394 0.000 0.000 -0.000 3/10752 450.0 0.703 0.488 0.385 0.000 0.000 -0.000 3/10752 460.0 0.688 0.477 0.377 0.000 0.000 -0.000 3/10752 470.0 0.673 0.467 0.369 0.000 0.000 -0.000 3/10752 480.0 0.659 0.457 0.361 0.000 0.000 -0.000 3/10752 490.0 0.646 0.448 0.354 0.000 0.000 -0.000 3/10752 500.0 0.633 0.439 0.347 0.000 0.000 -0.000 3/10752 510.0 0.621 0.430 0.340 0.000 0.000 -0.000 3/10752 520.0 0.609 0.422 0.334 0.000 0.000 -0.000 3/10752 530.0 0.597 0.414 0.327 0.000 0.000 -0.000 3/10752 540.0 0.586 0.406 0.321 0.000 0.000 -0.000 3/10752 550.0 0.576 0.399 0.315 0.000 0.000 -0.000 3/10752 560.0 0.566 0.392 0.310 0.000 0.000 -0.000 3/10752 570.0 0.556 0.385 0.304 0.000 0.000 -0.000 3/10752 580.0 0.546 0.378 0.299 0.000 0.000 -0.000 3/10752 590.0 0.537 0.372 0.294 0.000 0.000 -0.000 3/10752 600.0 0.528 0.366 0.289 0.000 0.000 -0.000 3/10752 610.0 0.520 0.360 0.285 0.000 0.000 -0.000 3/10752 620.0 0.511 0.354 0.280 0.000 0.000 -0.000 3/10752 630.0 0.503 0.348 0.275 0.000 0.000 -0.000 3/10752 640.0 0.495 0.343 0.271 0.000 0.000 -0.000 3/10752 650.0 0.488 0.338 0.267 0.000 0.000 -0.000 3/10752 660.0 0.480 0.332 0.263 0.000 0.000 -0.000 3/10752 670.0 0.473 0.328 0.259 0.000 0.000 -0.000 3/10752 680.0 0.466 0.323 0.255 0.000 0.000 -0.000 3/10752 690.0 0.460 0.318 0.252 0.000 0.000 -0.000 3/10752 700.0 0.453 0.313 0.248 0.000 0.000 -0.000 3/10752 710.0 0.447 0.309 0.245 0.000 0.000 -0.000 3/10752 720.0 0.441 0.305 0.241 0.000 0.000 -0.000 3/10752 730.0 0.435 0.301 0.238 0.000 0.000 -0.000 3/10752 740.0 0.429 0.297 0.235 0.000 0.000 -0.000 3/10752 750.0 0.423 0.293 0.231 0.000 0.000 -0.000 3/10752 760.0 0.417 0.289 0.228 0.000 0.000 -0.000 3/10752 770.0 0.412 0.285 0.225 0.000 0.000 -0.000 3/10752 780.0 0.407 0.281 0.223 0.000 0.000 -0.000 3/10752 790.0 0.402 0.278 0.220 0.000 0.000 -0.000 3/10752 800.0 0.397 0.274 0.217 0.000 0.000 -0.000 3/10752 810.0 0.392 0.271 0.214 0.000 0.000 -0.000 3/10752 820.0 0.387 0.268 0.212 0.000 0.000 -0.000 3/10752 830.0 0.382 0.264 0.209 0.000 0.000 -0.000 3/10752 840.0 0.378 0.261 0.207 0.000 0.000 -0.000 3/10752 850.0 0.373 0.258 0.204 0.000 0.000 -0.000 3/10752 860.0 0.369 0.255 0.202 0.000 0.000 -0.000 3/10752 870.0 0.365 0.252 0.200 0.000 0.000 -0.000 3/10752 880.0 0.361 0.249 0.197 0.000 0.000 -0.000 3/10752 890.0 0.357 0.247 0.195 0.000 0.000 -0.000 3/10752 900.0 0.353 0.244 0.193 0.000 0.000 -0.000 3/10752 910.0 0.349 0.241 0.191 0.000 0.000 -0.000 3/10752 920.0 0.345 0.239 0.189 0.000 0.000 -0.000 3/10752 930.0 0.341 0.236 0.187 0.000 0.000 -0.000 3/10752 940.0 0.338 0.234 0.185 0.000 0.000 -0.000 3/10752 950.0 0.334 0.231 0.183 0.000 0.000 -0.000 3/10752 960.0 0.331 0.229 0.181 0.000 0.000 -0.000 3/10752 970.0 0.327 0.226 0.179 0.000 0.000 -0.000 3/10752 980.0 0.324 0.224 0.177 0.000 0.000 -0.000 3/10752 990.0 0.321 0.222 0.175 0.000 0.000 -0.000 3/10752 1000.0 0.318 0.220 0.174 0.000 0.000 -0.000 3/10752Thermal conductivity related properties were written into "kappa-m884.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 04:55:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|