# Fileset [LTC-calc.log](https://mdr.nims.go.jp/filesets/b77db080-a49c-4fc4-8b56-1003fc2c1a27/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 NaNdS2 / I4_1/amd (141) / materials id 676360](https://mdr.nims.go.jp/datasets/ab8ecdcb-12d9-4761-8708-c21de8162938) ## Fulltext ------------------------------------ calculate fc2 ------------------------------------ _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1-------------------------[time 2026-01-08 21:41:49]-------------------------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: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)Number of symmetry operations in supercell: 288------------------------------ primitive cell ------------------------------Lattice vectors: a -2.825185285000000 2.825185285000000 5.894491830000000 b 2.825185285000000 -2.825185285000000 5.894491830000000 c 2.825185285000000 2.825185285000000 -5.894491830000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 *5 S 0.76230911298245 0.76230911298245 0.00000000000000 32.065 6 S 0.98769088701755 0.48769088701755 0.50000000000000 32.065 7 S 0.23769088701755 0.23769088701755 0.00000000000000 32.065 8 S 0.51230911298245 0.01230911298245 0.50000000000000 32.065-------------------------------- unit cell ---------------------------------Lattice vectors: a 5.650370570000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.650370570000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.788983660000000Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 3 6 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 4 7 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 3 8 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 4 *9 S 0.50000000000000 0.50000000000000 0.26230911298245 32.065 > 5 10 S 0.00000000000000 0.50000000000000 0.48769088701755 32.065 > 6 11 S 0.00000000000000 0.00000000000000 0.23769088701755 32.065 > 7 12 S 0.00000000000000 0.50000000000000 0.01230911298245 32.065 > 8 13 S 0.00000000000000 0.00000000000000 0.76230911298245 32.065 > 5 14 S 0.50000000000000 0.00000000000000 0.98769088701755 32.065 > 6 15 S 0.50000000000000 0.50000000000000 0.73769088701755 32.065 > 7 16 S 0.50000000000000 0.00000000000000 0.51230911298245 32.065 > 8-------------------------------- super cell --------------------------------Lattice vectors: a 16.951111709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.951111709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.788983660000000Atomic positions (fractional): *1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 2 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 2 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 2 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 2 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 2 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 2 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 2 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 2 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 2 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 2 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 2 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 2 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 2 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 2 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 2 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 2 *37 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 3 38 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 3 39 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 3 40 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 3 41 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 3 42 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 3 43 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 3 44 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 3 45 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 3 46 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 4 47 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 4 48 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 4 49 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 4 50 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 4 51 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 4 52 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 4 53 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 4 54 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 4 55 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 3 56 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 3 57 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 3 58 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 3 59 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 3 60 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 3 61 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 3 62 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 3 63 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 3 64 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 4 65 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 4 66 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 4 67 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 4 68 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 4 69 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 4 70 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 4 71 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 4 72 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 4 *73 S 0.16666666666667 0.16666666666667 0.26230911298245 32.065 > 5 74 S 0.50000000000000 0.16666666666667 0.26230911298245 32.065 > 5 75 S 0.83333333333333 0.16666666666667 0.26230911298245 32.065 > 5 76 S 0.16666666666667 0.50000000000000 0.26230911298245 32.065 > 5 77 S 0.50000000000000 0.50000000000000 0.26230911298245 32.065 > 5 78 S 0.83333333333333 0.50000000000000 0.26230911298245 32.065 > 5 79 S 0.16666666666667 0.83333333333333 0.26230911298245 32.065 > 5 80 S 0.50000000000000 0.83333333333333 0.26230911298245 32.065 > 5 81 S 0.83333333333333 0.83333333333333 0.26230911298245 32.065 > 5 82 S 0.00000000000000 0.16666666666667 0.48769088701755 32.065 > 6 83 S 0.33333333333333 0.16666666666667 0.48769088701755 32.065 > 6 84 S 0.66666666666667 0.16666666666667 0.48769088701755 32.065 > 6 85 S 0.00000000000000 0.50000000000000 0.48769088701755 32.065 > 6 86 S 0.33333333333333 0.50000000000000 0.48769088701755 32.065 > 6 87 S 0.66666666666667 0.50000000000000 0.48769088701755 32.065 > 6 88 S 0.00000000000000 0.83333333333333 0.48769088701755 32.065 > 6 89 S 0.33333333333333 0.83333333333333 0.48769088701755 32.065 > 6 90 S 0.66666666666667 0.83333333333333 0.48769088701755 32.065 > 6 91 S 0.00000000000000 0.00000000000000 0.23769088701755 32.065 > 7 92 S 0.33333333333333 0.00000000000000 0.23769088701755 32.065 > 7 93 S 0.66666666666667 0.00000000000000 0.23769088701755 32.065 > 7 94 S 0.00000000000000 0.33333333333333 0.23769088701755 32.065 > 7 95 S 0.33333333333333 0.33333333333333 0.23769088701755 32.065 > 7 96 S 0.66666666666667 0.33333333333333 0.23769088701755 32.065 > 7 97 S 0.00000000000000 0.66666666666667 0.23769088701755 32.065 > 7 98 S 0.33333333333333 0.66666666666667 0.23769088701755 32.065 > 7 99 S 0.66666666666667 0.66666666666667 0.23769088701755 32.065 > 7 100 S 0.00000000000000 0.16666666666667 0.01230911298245 32.065 > 8 101 S 0.33333333333333 0.16666666666667 0.01230911298245 32.065 > 8 102 S 0.66666666666667 0.16666666666667 0.01230911298245 32.065 > 8 103 S 0.00000000000000 0.50000000000000 0.01230911298245 32.065 > 8 104 S 0.33333333333333 0.50000000000000 0.01230911298245 32.065 > 8 105 S 0.66666666666667 0.50000000000000 0.01230911298245 32.065 > 8 106 S 0.00000000000000 0.83333333333333 0.01230911298245 32.065 > 8 107 S 0.33333333333333 0.83333333333333 0.01230911298245 32.065 > 8 108 S 0.66666666666667 0.83333333333333 0.01230911298245 32.065 > 8 109 S 0.00000000000000 0.00000000000000 0.76230911298245 32.065 > 5 110 S 0.33333333333333 0.00000000000000 0.76230911298245 32.065 > 5 111 S 0.66666666666667 0.00000000000000 0.76230911298245 32.065 > 5 112 S 0.00000000000000 0.33333333333333 0.76230911298245 32.065 > 5 113 S 0.33333333333333 0.33333333333333 0.76230911298245 32.065 > 5 114 S 0.66666666666667 0.33333333333333 0.76230911298245 32.065 > 5 115 S 0.00000000000000 0.66666666666667 0.76230911298245 32.065 > 5 116 S 0.33333333333333 0.66666666666667 0.76230911298245 32.065 > 5 117 S 0.66666666666667 0.66666666666667 0.76230911298245 32.065 > 5 118 S 0.16666666666667 0.00000000000000 0.98769088701755 32.065 > 6 119 S 0.50000000000000 0.00000000000000 0.98769088701755 32.065 > 6 120 S 0.83333333333333 0.00000000000000 0.98769088701755 32.065 > 6 121 S 0.16666666666667 0.33333333333333 0.98769088701755 32.065 > 6 122 S 0.50000000000000 0.33333333333333 0.98769088701755 32.065 > 6 123 S 0.83333333333333 0.33333333333333 0.98769088701755 32.065 > 6 124 S 0.16666666666667 0.66666666666667 0.98769088701755 32.065 > 6 125 S 0.50000000000000 0.66666666666667 0.98769088701755 32.065 > 6 126 S 0.83333333333333 0.66666666666667 0.98769088701755 32.065 > 6 127 S 0.16666666666667 0.16666666666667 0.73769088701755 32.065 > 7 128 S 0.50000000000000 0.16666666666667 0.73769088701755 32.065 > 7 129 S 0.83333333333333 0.16666666666667 0.73769088701755 32.065 > 7 130 S 0.16666666666667 0.50000000000000 0.73769088701755 32.065 > 7 131 S 0.50000000000000 0.50000000000000 0.73769088701755 32.065 > 7 132 S 0.83333333333333 0.50000000000000 0.73769088701755 32.065 > 7 133 S 0.16666666666667 0.83333333333333 0.73769088701755 32.065 > 7 134 S 0.50000000000000 0.83333333333333 0.73769088701755 32.065 > 7 135 S 0.83333333333333 0.83333333333333 0.73769088701755 32.065 > 7 136 S 0.16666666666667 0.00000000000000 0.51230911298245 32.065 > 8 137 S 0.50000000000000 0.00000000000000 0.51230911298245 32.065 > 8 138 S 0.83333333333333 0.00000000000000 0.51230911298245 32.065 > 8 139 S 0.16666666666667 0.33333333333333 0.51230911298245 32.065 > 8 140 S 0.50000000000000 0.33333333333333 0.51230911298245 32.065 > 8 141 S 0.83333333333333 0.33333333333333 0.51230911298245 32.065 > 8 142 S 0.16666666666667 0.66666666666667 0.51230911298245 32.065 > 8 143 S 0.50000000000000 0.66666666666667 0.51230911298245 32.065 > 8 144 S 0.83333333333333 0.66666666666667 0.51230911298245 32.065 > 8----------------------------------------------------------------------------NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.2423990 0.0000000 0.0000000 0.0000000 6.2423990 0.0000000 0.0000000 0.0000000 5.7417420-------------------------- Born effective charges -------------------------- 1 Na 1.0827426 0.0000000 0.0000000 0.0000000 1.0827426 0.0000000 0.0000000 0.0000000 1.2054885 2 Na 1.0827426 0.0000000 0.0000000 0.0000000 1.0827426 0.0000000 0.0000000 0.0000000 1.2054885 3 Nd 4.4797575 0.0000000 0.0000000 0.0000000 4.4797575 0.0000000 0.0000000 0.0000000 3.7950529 4 Nd 4.4797575 0.0000000 0.0000000 0.0000000 4.4797575 0.0000000 0.0000000 0.0000000 3.7950529 5 S -4.0239031 0.0000000 0.0000000 0.0000000 -1.5385970 0.0000000 0.0000000 0.0000000 -2.5002707 6 S -4.0239031 0.0000000 0.0000000 0.0000000 -1.5385970 0.0000000 0.0000000 0.0000000 -2.5002707 7 S -1.5385970 0.0000000 0.0000000 0.0000000 -4.0239031 0.0000000 0.0000000 0.0000000 -2.5002707 8 S -1.5385970 0.0000000 0.0000000 0.0000000 -4.0239031 0.0000000 0.0000000 0.0000000 -2.5002707----------------------------------------------------------------------------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: 432/432Permutation basis: 6432/6432Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 412Number of blocks in projector: 420Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 160Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 128Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 36Use standard eigh solver.Tree of FC basis block matrices:- (412, 405), data: False|-- (36, 36), data: True|-- (88, 85), data: True|-- (128, 128), data: True|-- (160, 156), data: True-----Solver_atoms: 1 -- 144 / 144Time (Solver_compr_matrix_reshape): 0.007Solver_block: 80 / 80 - Time: 0.367Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.377--------------------------------- Symfc end --------------------------------Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432Permutation basis: 6432/6432Construct permutation basis matrix.Finding block diagonal structure in projector.Using scipy connected_components.Rank of projector: 412Number of blocks in projector: 420Finding block diagonal structure in projector.Using scipy connected_components.Number of blocks in projector (Sum rule): 4--- Eigsh_solver_block: 1 / 4 ---Block_size: 160Use standard eigh solver.--- Eigsh_solver_block: 2 / 4 ---Block_size: 128Use standard eigh solver.--- Eigsh_solver_block: 3 / 4 ---Block_size: 88Use standard eigh solver.--- Eigsh_solver_block: 4 / 4 ---Block_size: 36Use standard eigh solver.Tree of FC basis block matrices:- (412, 405), data: False|-- (36, 36), data: True|-- (88, 85), data: True|-- (128, 128), data: True|-- (160, 156), data: TrueMax drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5".---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d)----------------------------------------------------------------------------Summary of calculation was written in "phonopy.yaml".-------------------------[time 2026-01-08 21:41:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate fc3 ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:41:54]-------------------------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): [3 3 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.825185285000000 2.825185285000000 5.894491830000000 b 2.825185285000000 -2.825185285000000 5.894491830000000 c 2.825185285000000 2.825185285000000 -5.894491830000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 5 S 0.76230911298245 0.76230911298245 0.00000000000000 32.065 6 S 0.98769088701755 0.48769088701755 0.50000000000000 32.065 7 S 0.23769088701755 0.23769088701755 0.00000000000000 32.065 8 S 0.51230911298245 0.01230911298245 0.50000000000000 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.951111709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.951111709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.788983660000000Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 10 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 10 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 10 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 10 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 10 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 10 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 10 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 10 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 10 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 10 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 10 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 10 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 10 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 10 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 10 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 10 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 10 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 10 37 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 37 38 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 37 39 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 37 40 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 37 41 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 37 42 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 37 43 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 37 44 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 37 45 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 37 46 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 46 47 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 46 48 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 46 49 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 46 50 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 46 51 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 46 52 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 46 53 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 46 54 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 46 55 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 37 56 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 37 57 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 37 58 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 37 59 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 37 60 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 37 61 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 37 62 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 37 63 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 37 64 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 46 65 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 46 66 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 46 67 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 46 68 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 46 69 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 46 70 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 46 71 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 46 72 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 46 73 S 0.16666666666667 0.16666666666667 0.26230911298245 32.065 > 73 74 S 0.50000000000000 0.16666666666667 0.26230911298245 32.065 > 73 75 S 0.83333333333333 0.16666666666667 0.26230911298245 32.065 > 73 76 S 0.16666666666667 0.50000000000000 0.26230911298245 32.065 > 73 77 S 0.50000000000000 0.50000000000000 0.26230911298245 32.065 > 73 78 S 0.83333333333333 0.50000000000000 0.26230911298245 32.065 > 73 79 S 0.16666666666667 0.83333333333333 0.26230911298245 32.065 > 73 80 S 0.50000000000000 0.83333333333333 0.26230911298245 32.065 > 73 81 S 0.83333333333333 0.83333333333333 0.26230911298245 32.065 > 73 82 S 0.00000000000000 0.16666666666667 0.48769088701755 32.065 > 82 83 S 0.33333333333333 0.16666666666667 0.48769088701755 32.065 > 82 84 S 0.66666666666667 0.16666666666667 0.48769088701755 32.065 > 82 85 S 0.00000000000000 0.50000000000000 0.48769088701755 32.065 > 82 86 S 0.33333333333333 0.50000000000000 0.48769088701755 32.065 > 82 87 S 0.66666666666667 0.50000000000000 0.48769088701755 32.065 > 82 88 S 0.00000000000000 0.83333333333333 0.48769088701755 32.065 > 82 89 S 0.33333333333333 0.83333333333333 0.48769088701755 32.065 > 82 90 S 0.66666666666667 0.83333333333333 0.48769088701755 32.065 > 82 91 S 0.00000000000000 0.00000000000000 0.23769088701755 32.065 > 91 92 S 0.33333333333333 0.00000000000000 0.23769088701755 32.065 > 91 93 S 0.66666666666667 0.00000000000000 0.23769088701755 32.065 > 91 94 S 0.00000000000000 0.33333333333333 0.23769088701755 32.065 > 91 95 S 0.33333333333333 0.33333333333333 0.23769088701755 32.065 > 91 96 S 0.66666666666667 0.33333333333333 0.23769088701755 32.065 > 91 97 S 0.00000000000000 0.66666666666667 0.23769088701755 32.065 > 91 98 S 0.33333333333333 0.66666666666667 0.23769088701755 32.065 > 91 99 S 0.66666666666667 0.66666666666667 0.23769088701755 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.01230911298245 32.065 > 100 101 S 0.33333333333333 0.16666666666667 0.01230911298245 32.065 > 100 102 S 0.66666666666667 0.16666666666667 0.01230911298245 32.065 > 100 103 S 0.00000000000000 0.50000000000000 0.01230911298245 32.065 > 100 104 S 0.33333333333333 0.50000000000000 0.01230911298245 32.065 > 100 105 S 0.66666666666667 0.50000000000000 0.01230911298245 32.065 > 100 106 S 0.00000000000000 0.83333333333333 0.01230911298245 32.065 > 100 107 S 0.33333333333333 0.83333333333333 0.01230911298245 32.065 > 100 108 S 0.66666666666667 0.83333333333333 0.01230911298245 32.065 > 100 109 S 0.00000000000000 0.00000000000000 0.76230911298245 32.065 > 73 110 S 0.33333333333333 0.00000000000000 0.76230911298245 32.065 > 73 111 S 0.66666666666667 0.00000000000000 0.76230911298245 32.065 > 73 112 S 0.00000000000000 0.33333333333333 0.76230911298245 32.065 > 73 113 S 0.33333333333333 0.33333333333333 0.76230911298245 32.065 > 73 114 S 0.66666666666667 0.33333333333333 0.76230911298245 32.065 > 73 115 S 0.00000000000000 0.66666666666667 0.76230911298245 32.065 > 73 116 S 0.33333333333333 0.66666666666667 0.76230911298245 32.065 > 73 117 S 0.66666666666667 0.66666666666667 0.76230911298245 32.065 > 73 118 S 0.16666666666667 0.00000000000000 0.98769088701755 32.065 > 82 119 S 0.50000000000000 0.00000000000000 0.98769088701755 32.065 > 82 120 S 0.83333333333333 0.00000000000000 0.98769088701755 32.065 > 82 121 S 0.16666666666667 0.33333333333333 0.98769088701755 32.065 > 82 122 S 0.50000000000000 0.33333333333333 0.98769088701755 32.065 > 82 123 S 0.83333333333333 0.33333333333333 0.98769088701755 32.065 > 82 124 S 0.16666666666667 0.66666666666667 0.98769088701755 32.065 > 82 125 S 0.50000000000000 0.66666666666667 0.98769088701755 32.065 > 82 126 S 0.83333333333333 0.66666666666667 0.98769088701755 32.065 > 82 127 S 0.16666666666667 0.16666666666667 0.73769088701755 32.065 > 91 128 S 0.50000000000000 0.16666666666667 0.73769088701755 32.065 > 91 129 S 0.83333333333333 0.16666666666667 0.73769088701755 32.065 > 91 130 S 0.16666666666667 0.50000000000000 0.73769088701755 32.065 > 91 131 S 0.50000000000000 0.50000000000000 0.73769088701755 32.065 > 91 132 S 0.83333333333333 0.50000000000000 0.73769088701755 32.065 > 91 133 S 0.16666666666667 0.83333333333333 0.73769088701755 32.065 > 91 134 S 0.50000000000000 0.83333333333333 0.73769088701755 32.065 > 91 135 S 0.83333333333333 0.83333333333333 0.73769088701755 32.065 > 91 136 S 0.16666666666667 0.00000000000000 0.51230911298245 32.065 > 100 137 S 0.50000000000000 0.00000000000000 0.51230911298245 32.065 > 100 138 S 0.83333333333333 0.00000000000000 0.51230911298245 32.065 > 100 139 S 0.16666666666667 0.33333333333333 0.51230911298245 32.065 > 100 140 S 0.50000000000000 0.33333333333333 0.51230911298245 32.065 > 100 141 S 0.83333333333333 0.33333333333333 0.51230911298245 32.065 > 100 142 S 0.16666666666667 0.66666666666667 0.51230911298245 32.065 > 100 143 S 0.50000000000000 0.66666666666667 0.51230911298245 32.065 > 100 144 S 0.83333333333333 0.66666666666667 0.51230911298245 32.065 > 100----------------------------------------------------------------------------NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz".--------------------------- Dielectric constant ---------------------------- 6.2423990 0.0000000 0.0000000 0.0000000 6.2423990 0.0000000 0.0000000 0.0000000 5.7417420-------------------------- Born effective charges -------------------------- 1 Na 1.0827426 0.0000000 0.0000000 0.0000000 1.0827426 0.0000000 0.0000000 0.0000000 1.2054885 2 Na 1.0827426 0.0000000 0.0000000 0.0000000 1.0827426 0.0000000 0.0000000 0.0000000 1.2054885 3 Nd 4.4797575 0.0000000 0.0000000 0.0000000 4.4797575 0.0000000 0.0000000 0.0000000 3.7950529 4 Nd 4.4797575 0.0000000 0.0000000 0.0000000 4.4797575 0.0000000 0.0000000 0.0000000 3.7950529 5 S -4.0239031 0.0000000 0.0000000 0.0000000 -1.5385970 0.0000000 0.0000000 0.0000000 -2.5002707 6 S -4.0239031 0.0000000 0.0000000 0.0000000 -1.5385970 0.0000000 0.0000000 0.0000000 -2.5002707 7 S -1.5385970 0.0000000 0.0000000 0.0000000 -4.0239031 0.0000000 0.0000000 0.0000000 -2.5002707 8 S -1.5385970 0.0000000 0.0000000 0.0000000 -4.0239031 0.0000000 0.0000000 0.0000000 -2.5002707----------------------------------------------------------------------------Sets of supercell forces were read from "FORCES_FC3.xz".Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz".----------------------------- Force constants ------------------------------Computing fc3[ 1, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 37, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Computing fc3[ 73, x, x ] using numpy.linalg.pinv.Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100]Expanding fc3.Symmetrizing fc3 by traditional approach (N=3).Symmetrizing fc2 by traditional approach (N=3).Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz)fc3 was written into "fc3.hdf5".Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 21:42:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|---------------------------------- calculate LTC ----------------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0-------------------------[time 2026-01-08 21:42:03]-------------------------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): [3 3 1]Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5]Spacegroup: I4_1/amd (141)------------------------------ primitive cell ------------------------------Lattice vectors: a -2.825185285000000 2.825185285000000 5.894491830000000 b 2.825185285000000 -2.825185285000000 5.894491830000000 c 2.825185285000000 2.825185285000000 -5.894491830000000Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 4 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 5 S 0.76230911298245 0.76230911298245 0.00000000000000 32.065 6 S 0.98769088701755 0.48769088701755 0.50000000000000 32.065 7 S 0.23769088701755 0.23769088701755 0.00000000000000 32.065 8 S 0.51230911298245 0.01230911298245 0.50000000000000 32.065-------------------------------- supercell ---------------------------------Lattice vectors: a 16.951111709999999 0.000000000000000 0.000000000000000 b 0.000000000000000 16.951111709999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.788983660000000Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 10 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 10 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 10 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 10 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 10 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 10 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 10 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 10 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 10 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 10 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 10 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 10 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 10 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 10 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 10 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 10 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 10 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 10 37 Nd 0.00000000000000 0.16666666666667 0.25000000000000 144.242 > 37 38 Nd 0.33333333333333 0.16666666666667 0.25000000000000 144.242 > 37 39 Nd 0.66666666666667 0.16666666666667 0.25000000000000 144.242 > 37 40 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 37 41 Nd 0.33333333333333 0.50000000000000 0.25000000000000 144.242 > 37 42 Nd 0.66666666666667 0.50000000000000 0.25000000000000 144.242 > 37 43 Nd 0.00000000000000 0.83333333333333 0.25000000000000 144.242 > 37 44 Nd 0.33333333333333 0.83333333333333 0.25000000000000 144.242 > 37 45 Nd 0.66666666666667 0.83333333333333 0.25000000000000 144.242 > 37 46 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 46 47 Nd 0.33333333333333 0.00000000000000 0.00000000000000 144.242 > 46 48 Nd 0.66666666666667 0.00000000000000 0.00000000000000 144.242 > 46 49 Nd 0.00000000000000 0.33333333333333 0.00000000000000 144.242 > 46 50 Nd 0.33333333333333 0.33333333333333 0.00000000000000 144.242 > 46 51 Nd 0.66666666666667 0.33333333333333 0.00000000000000 144.242 > 46 52 Nd 0.00000000000000 0.66666666666667 0.00000000000000 144.242 > 46 53 Nd 0.33333333333333 0.66666666666667 0.00000000000000 144.242 > 46 54 Nd 0.66666666666667 0.66666666666667 0.00000000000000 144.242 > 46 55 Nd 0.16666666666667 0.00000000000000 0.75000000000000 144.242 > 37 56 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 37 57 Nd 0.83333333333333 0.00000000000000 0.75000000000000 144.242 > 37 58 Nd 0.16666666666667 0.33333333333333 0.75000000000000 144.242 > 37 59 Nd 0.50000000000000 0.33333333333333 0.75000000000000 144.242 > 37 60 Nd 0.83333333333333 0.33333333333333 0.75000000000000 144.242 > 37 61 Nd 0.16666666666667 0.66666666666667 0.75000000000000 144.242 > 37 62 Nd 0.50000000000000 0.66666666666667 0.75000000000000 144.242 > 37 63 Nd 0.83333333333333 0.66666666666667 0.75000000000000 144.242 > 37 64 Nd 0.16666666666667 0.16666666666667 0.50000000000000 144.242 > 46 65 Nd 0.50000000000000 0.16666666666667 0.50000000000000 144.242 > 46 66 Nd 0.83333333333333 0.16666666666667 0.50000000000000 144.242 > 46 67 Nd 0.16666666666667 0.50000000000000 0.50000000000000 144.242 > 46 68 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 46 69 Nd 0.83333333333333 0.50000000000000 0.50000000000000 144.242 > 46 70 Nd 0.16666666666667 0.83333333333333 0.50000000000000 144.242 > 46 71 Nd 0.50000000000000 0.83333333333333 0.50000000000000 144.242 > 46 72 Nd 0.83333333333333 0.83333333333333 0.50000000000000 144.242 > 46 73 S 0.16666666666667 0.16666666666667 0.26230911298245 32.065 > 73 74 S 0.50000000000000 0.16666666666667 0.26230911298245 32.065 > 73 75 S 0.83333333333333 0.16666666666667 0.26230911298245 32.065 > 73 76 S 0.16666666666667 0.50000000000000 0.26230911298245 32.065 > 73 77 S 0.50000000000000 0.50000000000000 0.26230911298245 32.065 > 73 78 S 0.83333333333333 0.50000000000000 0.26230911298245 32.065 > 73 79 S 0.16666666666667 0.83333333333333 0.26230911298245 32.065 > 73 80 S 0.50000000000000 0.83333333333333 0.26230911298245 32.065 > 73 81 S 0.83333333333333 0.83333333333333 0.26230911298245 32.065 > 73 82 S 0.00000000000000 0.16666666666667 0.48769088701755 32.065 > 82 83 S 0.33333333333333 0.16666666666667 0.48769088701755 32.065 > 82 84 S 0.66666666666667 0.16666666666667 0.48769088701755 32.065 > 82 85 S 0.00000000000000 0.50000000000000 0.48769088701755 32.065 > 82 86 S 0.33333333333333 0.50000000000000 0.48769088701755 32.065 > 82 87 S 0.66666666666667 0.50000000000000 0.48769088701755 32.065 > 82 88 S 0.00000000000000 0.83333333333333 0.48769088701755 32.065 > 82 89 S 0.33333333333333 0.83333333333333 0.48769088701755 32.065 > 82 90 S 0.66666666666667 0.83333333333333 0.48769088701755 32.065 > 82 91 S 0.00000000000000 0.00000000000000 0.23769088701755 32.065 > 91 92 S 0.33333333333333 0.00000000000000 0.23769088701755 32.065 > 91 93 S 0.66666666666667 0.00000000000000 0.23769088701755 32.065 > 91 94 S 0.00000000000000 0.33333333333333 0.23769088701755 32.065 > 91 95 S 0.33333333333333 0.33333333333333 0.23769088701755 32.065 > 91 96 S 0.66666666666667 0.33333333333333 0.23769088701755 32.065 > 91 97 S 0.00000000000000 0.66666666666667 0.23769088701755 32.065 > 91 98 S 0.33333333333333 0.66666666666667 0.23769088701755 32.065 > 91 99 S 0.66666666666667 0.66666666666667 0.23769088701755 32.065 > 91 100 S 0.00000000000000 0.16666666666667 0.01230911298245 32.065 > 100 101 S 0.33333333333333 0.16666666666667 0.01230911298245 32.065 > 100 102 S 0.66666666666667 0.16666666666667 0.01230911298245 32.065 > 100 103 S 0.00000000000000 0.50000000000000 0.01230911298245 32.065 > 100 104 S 0.33333333333333 0.50000000000000 0.01230911298245 32.065 > 100 105 S 0.66666666666667 0.50000000000000 0.01230911298245 32.065 > 100 106 S 0.00000000000000 0.83333333333333 0.01230911298245 32.065 > 100 107 S 0.33333333333333 0.83333333333333 0.01230911298245 32.065 > 100 108 S 0.66666666666667 0.83333333333333 0.01230911298245 32.065 > 100 109 S 0.00000000000000 0.00000000000000 0.76230911298245 32.065 > 73 110 S 0.33333333333333 0.00000000000000 0.76230911298245 32.065 > 73 111 S 0.66666666666667 0.00000000000000 0.76230911298245 32.065 > 73 112 S 0.00000000000000 0.33333333333333 0.76230911298245 32.065 > 73 113 S 0.33333333333333 0.33333333333333 0.76230911298245 32.065 > 73 114 S 0.66666666666667 0.33333333333333 0.76230911298245 32.065 > 73 115 S 0.00000000000000 0.66666666666667 0.76230911298245 32.065 > 73 116 S 0.33333333333333 0.66666666666667 0.76230911298245 32.065 > 73 117 S 0.66666666666667 0.66666666666667 0.76230911298245 32.065 > 73 118 S 0.16666666666667 0.00000000000000 0.98769088701755 32.065 > 82 119 S 0.50000000000000 0.00000000000000 0.98769088701755 32.065 > 82 120 S 0.83333333333333 0.00000000000000 0.98769088701755 32.065 > 82 121 S 0.16666666666667 0.33333333333333 0.98769088701755 32.065 > 82 122 S 0.50000000000000 0.33333333333333 0.98769088701755 32.065 > 82 123 S 0.83333333333333 0.33333333333333 0.98769088701755 32.065 > 82 124 S 0.16666666666667 0.66666666666667 0.98769088701755 32.065 > 82 125 S 0.50000000000000 0.66666666666667 0.98769088701755 32.065 > 82 126 S 0.83333333333333 0.66666666666667 0.98769088701755 32.065 > 82 127 S 0.16666666666667 0.16666666666667 0.73769088701755 32.065 > 91 128 S 0.50000000000000 0.16666666666667 0.73769088701755 32.065 > 91 129 S 0.83333333333333 0.16666666666667 0.73769088701755 32.065 > 91 130 S 0.16666666666667 0.50000000000000 0.73769088701755 32.065 > 91 131 S 0.50000000000000 0.50000000000000 0.73769088701755 32.065 > 91 132 S 0.83333333333333 0.50000000000000 0.73769088701755 32.065 > 91 133 S 0.16666666666667 0.83333333333333 0.73769088701755 32.065 > 91 134 S 0.50000000000000 0.83333333333333 0.73769088701755 32.065 > 91 135 S 0.83333333333333 0.83333333333333 0.73769088701755 32.065 > 91 136 S 0.16666666666667 0.00000000000000 0.51230911298245 32.065 > 100 137 S 0.50000000000000 0.00000000000000 0.51230911298245 32.065 > 100 138 S 0.83333333333333 0.00000000000000 0.51230911298245 32.065 > 100 139 S 0.16666666666667 0.33333333333333 0.51230911298245 32.065 > 100 140 S 0.50000000000000 0.33333333333333 0.51230911298245 32.065 > 100 141 S 0.83333333333333 0.33333333333333 0.51230911298245 32.065 > 100 142 S 0.16666666666667 0.66666666666667 0.51230911298245 32.065 > 100 143 S 0.50000000000000 0.66666666666667 0.51230911298245 32.065 > 100 144 S 0.83333333333333 0.66666666666667 0.51230911298245 32.065 > 100----------------------------------------------------------------------------NAC parameters were read from "phono3py.yaml".--------------------------- Dielectric constant ---------------------------- 6.2423990 0.0000000 0.0000000 0.0000000 6.2423990 0.0000000 0.0000000 0.0000000 5.7417420-------------------------- Born effective charges -------------------------- 1 Na 1.0827426 0.0000000 0.0000000 0.0000000 1.0827426 0.0000000 0.0000000 0.0000000 1.2054885 2 Na 1.0827426 0.0000000 0.0000000 0.0000000 1.0827426 0.0000000 0.0000000 0.0000000 1.2054885 3 Nd 4.4797575 0.0000000 0.0000000 0.0000000 4.4797575 0.0000000 0.0000000 0.0000000 3.7950529 4 Nd 4.4797575 0.0000000 0.0000000 0.0000000 4.4797575 0.0000000 0.0000000 0.0000000 3.7950529 5 S -4.0239031 0.0000000 0.0000000 0.0000000 -1.5385970 0.0000000 0.0000000 0.0000000 -2.5002707 6 S -4.0239031 0.0000000 0.0000000 0.0000000 -1.5385970 0.0000000 0.0000000 0.0000000 -2.5002707 7 S -1.5385970 0.0000000 0.0000000 0.0000000 -4.0239031 0.0000000 0.0000000 0.0000000 -2.5002707 8 S -1.5385970 0.0000000 0.0000000 0.0000000 -4.0239031 0.0000000 0.0000000 0.0000000 -2.5002707----------------------------------------------------------------------------fc3 was read from "fc3.hdf5".fc2 was read from "fc2.hdf5".----------------------------- Force constants ------------------------------Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz)Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 9 72 ]Grid generation matrix: [ 0 9 9 ] [ 9 0 9 ] [ 4 4 0 ]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: 0.72, Number of G-points: 297, Lambda: 0.19Running harmonic phonon calculations...-------------------- Lattice thermal conductivity (RTA) --------------------======================= Grid point 0 (1/75) =======================q-point: ( 0.00 0.00 0.00)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating 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 2.328 ( -0.000 0.000 0.000) 0.000 2.328 ( -0.000 0.000 0.000) 0.000 2.880 ( -0.000 0.000 0.000) 0.000 3.161 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 -0.000 -0.000) 0.000 3.202 ( 0.000 -0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.864 ( -0.000 0.000 0.000) 0.000 5.714 ( 0.000 0.000 0.000) 0.000 6.123 ( 0.000 -0.000 0.000) 0.000 6.123 ( 0.000 0.000 0.000) 0.000 6.308 ( 0.000 0.000 0.000) 0.000 6.308 ( -0.000 0.000 0.000) 0.000 6.844 ( -0.000 0.000 -0.000) 0.000 6.854 ( 0.000 -0.000 0.000) 0.000 6.854 ( -0.000 -0.000 0.000) 0.000 6.904 ( 0.000 0.000 -0.000) 0.000 6.934 ( -0.000 0.000 -0.000) 0.000 7.236 ( 0.000 -0.000 -0.000) 0.000 7.236 ( 0.000 0.000 0.000) 0.000======================= Grid point 1 (2/75) =======================q-point: ( 0.00 0.00 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.659 ( 16.625 16.625 0.000) 23.511 0.970 ( 23.265 23.265 0.000) 32.901 1.420 ( 34.449 34.449 0.000) 48.718 2.392 ( 2.658 2.658 0.000) 3.760 2.602 ( 11.885 11.885 0.000) 16.808 2.880 ( 2.541 2.541 0.000) 3.594 3.018 ( -1.844 -1.844 -0.000) 2.607 3.428 ( 4.933 4.933 0.000) 6.977 3.480 ( 13.586 13.586 0.000) 19.213 3.508 ( 12.375 12.375 0.000) 17.501 3.645 ( 4.876 4.876 0.000) 6.896 3.944 ( 5.631 5.631 0.000) 7.964 5.770 ( 2.471 2.471 0.000) 3.494 6.132 ( 0.321 0.321 0.000) 0.454 6.266 ( -2.013 -2.013 -0.000) 2.846 6.315 ( 0.328 0.328 0.000) 0.464 6.567 ( -7.731 -7.731 -0.000) 10.934 6.582 ( -4.520 -4.520 -0.000) 6.392 6.790 ( -2.081 -2.081 -0.000) 2.943 6.938 ( -0.252 -0.252 -0.000) 0.356 6.978 ( 2.596 2.596 0.000) 3.671 7.257 ( 1.073 1.073 0.000) 1.518 7.682 ( 15.866 15.866 0.000) 22.438 9.671 ( -3.331 -3.331 -0.000) 4.711======================= Grid point 2 (3/75) =======================q-point: ( 0.00 0.00 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.291 ( 15.216 15.216 0.000) 21.519 1.779 ( 17.093 17.093 0.000) 24.173 2.500 ( 2.774 2.774 0.000) 3.923 2.632 ( 25.931 25.931 0.000) 36.672 3.033 ( 2.967 2.967 0.000) 4.196 3.091 ( 11.599 11.599 0.000) 16.404 3.118 ( 8.774 8.774 0.000) 12.409 3.459 ( -2.291 -2.291 -0.000) 3.240 3.946 ( 10.837 10.837 0.000) 15.326 4.025 ( 12.562 12.562 0.000) 17.765 4.187 ( 20.829 20.829 0.000) 29.457 4.315 ( 10.493 10.493 0.000) 14.840 5.817 ( -2.043 -2.043 -0.000) 2.889 6.083 ( -3.589 -3.589 -0.000) 5.076 6.230 ( 2.250 2.250 0.000) 3.183 6.284 ( -3.797 -3.797 -0.000) 5.370 6.383 ( -0.087 -0.087 -0.000) 0.123 6.387 ( -5.099 -5.099 -0.000) 7.211 6.777 ( 0.934 0.934 0.000) 1.321 6.949 ( 2.660 2.660 0.000) 3.762 7.057 ( 0.989 0.989 0.000) 1.398 7.315 ( 1.651 1.651 0.000) 2.335 8.321 ( 15.810 15.810 0.000) 22.358 9.561 ( -1.575 -1.575 -0.000) 2.228======================= Grid point 3 (4/75) =======================q-point: ( 0.00 0.00 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.830 ( 11.842 11.842 0.000) 16.747 2.241 ( 6.157 6.157 0.000) 8.708 2.618 ( 3.349 3.349 0.000) 4.737 3.211 ( 0.115 0.115 0.000) 0.163 3.372 ( 11.717 11.717 0.000) 16.571 3.401 ( 5.456 5.456 0.000) 7.716 3.464 ( 7.120 7.120 0.000) 10.069 3.505 ( 10.268 10.268 0.000) 14.522 4.397 ( 5.072 5.072 0.000) 7.173 4.522 ( 17.737 17.737 0.000) 25.083 4.558 ( 0.426 0.426 0.000) 0.603 5.001 ( 19.275 19.275 0.000) 27.260 5.642 ( -4.387 -4.387 -0.000) 6.204 5.908 ( -4.191 -4.191 -0.000) 5.928 6.088 ( -6.131 -6.131 -0.000) 8.670 6.189 ( -5.045 -5.045 -0.000) 7.135 6.444 ( 2.620 2.620 0.000) 3.705 6.446 ( 7.102 7.102 0.000) 10.043 6.773 ( -0.241 -0.241 -0.000) 0.341 7.028 ( -2.668 -2.668 -0.000) 3.773 7.193 ( 7.271 7.271 0.000) 10.283 7.373 ( 1.269 1.269 0.000) 1.795 8.881 ( 12.346 12.346 0.000) 17.460 9.544 ( 0.032 0.032 0.000) 0.045======================= Grid point 4 (5/75) =======================q-point: ( 0.00 0.00 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.193 ( 6.334 6.334 0.000) 8.958 2.329 ( -0.796 -0.796 -0.000) 1.126 2.782 ( 5.259 5.259 0.000) 7.438 3.022 ( -6.396 -6.396 -0.000) 9.045 3.640 ( 2.959 2.959 0.000) 4.185 3.648 ( 2.298 2.298 0.000) 3.249 3.812 ( 10.290 10.290 0.000) 14.552 3.877 ( 7.446 7.446 0.000) 10.531 4.374 ( -4.695 -4.695 -0.000) 6.640 4.399 ( -6.187 -6.187 -0.000) 8.750 5.218 ( 16.317 16.317 0.000) 23.075 5.608 ( 2.613 2.613 0.000) 3.695 5.618 ( 10.418 10.418 0.000) 14.734 5.757 ( -3.974 -3.974 -0.000) 5.620 5.770 ( -9.266 -9.266 -0.000) 13.104 5.974 ( -6.291 -6.291 -0.000) 8.898 6.603 ( 5.581 5.581 0.000) 7.893 6.690 ( 4.460 4.460 0.000) 6.308 6.776 ( -0.288 -0.288 -0.000) 0.408 6.849 ( -6.092 -6.092 -0.000) 8.616 7.391 ( 2.420 2.420 0.000) 3.422 7.413 ( 0.649 0.649 0.000) 0.918 9.280 ( 7.896 7.896 0.000) 11.167 9.497 ( -3.090 -3.090 -0.000) 4.370======================= Grid point 9 (6/75) =======================q-point: (-0.24 -0.01 0.01)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.998 ( 0.000 -17.352 -8.734) 19.426 1.153 ( 0.000 -15.827 -17.866) 23.868 2.143 ( 0.000 -37.276 -3.516) 37.441 2.407 ( -0.000 -4.456 2.924) 5.330 2.666 ( 0.000 -8.164 -4.490) 9.317 3.067 ( 0.000 -7.714 3.433) 8.443 3.175 ( 0.000 -15.105 3.965) 15.617 3.203 ( -0.000 -5.637 4.574) 7.259 3.506 ( 0.000 -7.277 -4.006) 8.307 3.601 ( 0.000 -3.961 1.457) 4.221 3.882 ( 0.000 -23.220 -0.527) 23.226 4.225 ( 0.000 -22.604 7.387) 23.780 5.824 ( 0.000 -0.230 -1.832) 1.847 6.123 ( -0.000 8.854 1.545) 8.987 6.200 ( 0.000 -2.871 -1.522) 3.250 6.382 ( -0.000 7.943 1.253) 8.041 6.396 ( 0.000 -3.772 0.122) 3.774 6.465 ( -0.000 7.088 1.383) 7.222 6.755 ( -0.000 2.044 3.730) 4.254 6.885 ( -0.000 3.825 -0.667) 3.883 6.999 ( 0.000 -0.143 -1.489) 1.496 7.225 ( 0.000 1.568 -1.703) 2.315 7.996 ( 0.000 -24.217 -1.935) 24.294 9.423 ( -0.000 -2.372 14.605) 14.796======================= Grid point 10 (7/75) =======================q-point: (-0.24 -0.01 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.950 ( 11.328 -11.328 -19.342) 25.116 1.069 ( 20.827 -20.827 -8.683) 30.707 1.540 ( 28.700 -28.700 -12.354) 42.426 2.404 ( 5.129 -5.129 -0.735) 7.291 2.548 ( 10.774 -10.774 4.738) 15.956 2.902 ( 0.884 -0.884 -0.793) 1.480 2.976 ( -1.033 1.033 3.770) 4.043 3.368 ( 11.415 -11.415 4.280) 16.701 3.471 ( 9.726 -9.726 5.638) 14.865 3.549 ( 7.268 -7.268 -4.257) 11.125 3.611 ( 8.522 -8.522 -0.006) 12.052 3.882 ( 6.412 -6.412 5.273) 10.489 5.837 ( -2.150 2.150 -5.645) 6.412 6.145 ( -0.047 0.047 -1.262) 1.263 6.263 ( -2.324 2.324 0.174) 3.291 6.307 ( -0.002 0.002 0.980) 0.980 6.499 ( -5.397 5.397 4.829) 9.031 6.561 ( -4.657 4.657 2.136) 6.924 6.774 ( -1.247 1.247 1.581) 2.369 6.977 ( 2.436 -2.436 1.587) 3.793 7.012 ( -1.954 1.954 -5.704) 6.338 7.234 ( 0.812 -0.812 1.357) 1.778 7.705 ( 15.663 -15.663 -2.325) 22.273 9.342 ( 9.020 -9.020 22.457) 25.828======================= Grid point 12 (8/75) =======================q-point: (-0.24 -0.01 0.35)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.506 ( 14.313 8.235 -8.169) 18.422 1.620 ( 10.717 22.573 -5.874) 25.669 2.496 ( 5.723 1.288 1.037) 5.957 2.745 ( 8.047 12.555 2.583) 15.135 2.848 ( 3.300 5.873 -2.368) 7.140 3.223 ( 11.890 -1.665 0.527) 12.018 3.285 ( 5.285 -1.090 4.994) 7.353 3.569 ( 3.565 -1.645 -5.446) 6.713 3.686 ( 12.369 17.329 4.558) 21.773 4.004 ( 13.664 15.819 -2.826) 21.094 4.404 ( 24.439 4.078 1.660) 24.832 4.643 ( 20.633 -1.640 3.039) 20.920 5.744 ( -10.997 -0.344 -1.310) 11.080 5.958 ( -10.610 -0.092 5.378) 11.895 6.143 ( 1.003 -2.097 -2.075) 3.116 6.347 ( -1.991 -2.467 1.736) 3.615 6.387 ( 0.909 0.434 -1.266) 1.618 6.463 ( 5.156 -0.779 0.766) 5.271 6.706 ( -2.214 3.307 0.886) 4.077 6.847 ( -4.601 4.200 -1.094) 6.325 7.039 ( 0.891 2.572 -0.141) 2.726 7.240 ( -0.648 3.828 -0.209) 3.888 8.497 ( 18.872 5.944 -2.331) 19.923 9.409 ( -3.881 1.974 5.621) 7.111======================= Grid point 13 (9/75) =======================q-point: (-0.24 -0.01 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.906 ( 9.336 8.534 -3.637) 13.161 2.167 ( 3.182 15.325 -1.746) 15.749 2.620 ( 3.388 2.333 -1.510) 4.382 2.988 ( -3.150 5.264 9.926) 11.668 3.131 ( 3.582 15.865 -2.823) 16.507 3.360 ( -3.993 10.118 -3.489) 11.423 3.420 ( 4.184 6.904 2.243) 8.379 3.621 ( 2.743 1.903 -3.267) 4.671 4.279 ( 7.045 16.091 1.679) 17.646 4.439 ( 4.746 6.105 -1.971) 7.980 4.904 ( 14.926 0.103 1.003) 14.960 4.973 ( 9.471 9.167 -0.396) 13.187 5.521 ( -7.704 2.803 -1.814) 8.396 5.708 ( -11.878 1.658 3.466) 12.484 6.115 ( -1.342 -5.538 0.199) 5.701 6.270 ( -0.996 -4.648 0.966) 4.850 6.367 ( 2.288 -0.289 -0.329) 2.330 6.565 ( 6.310 -0.940 2.841) 6.984 6.695 ( -4.106 1.390 -0.273) 4.344 7.026 ( -0.535 13.576 -1.760) 13.700 7.096 ( 1.542 2.190 -0.120) 2.681 7.316 ( -0.412 3.984 -0.081) 4.006 8.929 ( 9.915 8.427 -1.496) 13.098 9.386 ( -5.562 5.119 1.853) 7.783======================= Grid point 14 (10/75) =======================q-point: ( 0.76 -0.01 -0.43)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.165 ( 0.511 6.729 1.023) 6.825 2.375 ( 1.722 3.039 -4.607) 5.781 2.729 ( 2.204 3.915 1.859) 4.862 2.890 ( -6.245 -2.212 7.631) 10.106 3.378 ( -10.771 13.451 -3.230) 17.532 3.508 ( -7.680 12.173 -7.072) 16.037 3.685 ( 3.182 12.773 3.101) 13.524 3.819 ( 3.585 8.762 0.582) 9.485 4.382 ( -7.053 -4.219 -1.023) 8.282 4.432 ( -3.797 0.091 -2.781) 4.707 5.130 ( -8.228 13.933 2.499) 16.373 5.189 ( -8.327 15.137 -0.825) 17.295 5.656 ( 2.778 2.813 -0.164) 3.957 5.695 ( 9.364 4.520 3.062) 10.839 5.919 ( -2.656 -8.877 -2.893) 9.707 6.103 ( -0.350 -8.479 -2.483) 8.842 6.425 ( -1.035 2.385 3.527) 4.382 6.607 ( -3.096 3.075 4.404) 6.199 6.721 ( 3.270 0.527 0.623) 3.371 7.047 ( -0.272 -2.104 -4.044) 4.567 7.298 ( -0.792 8.193 0.328) 8.238 7.363 ( -1.759 2.661 -0.375) 3.212 9.185 ( -2.399 9.180 1.786) 9.655 9.383 ( -4.379 4.504 -2.440) 6.739======================= Grid point 20 (11/75) =======================q-point: (-0.47 -0.03 0.03)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.571 ( 0.000 -3.587 -2.084) 4.148 1.832 ( 0.000 -3.267 -4.266) 5.373 2.488 ( -0.000 -1.696 0.994) 1.966 2.688 ( 0.000 -0.658 0.181) 0.682 2.979 ( 0.000 -6.222 -5.052) 8.015 3.106 ( -0.000 3.516 8.155) 8.881 3.310 ( -0.000 -1.968 1.216) 2.313 3.755 ( 0.000 -1.620 -0.965) 1.885 3.799 ( 0.000 -10.685 -0.875) 10.721 4.079 ( 0.000 -6.337 -1.426) 6.495 4.761 ( 0.000 -18.103 4.012) 18.542 5.029 ( 0.000 -16.552 -2.694) 16.770 5.497 ( -0.000 13.703 -1.347) 13.769 5.580 ( -0.000 11.937 4.532) 12.768 6.249 ( 0.000 0.909 -1.009) 1.358 6.349 ( 0.000 -1.272 -1.228) 1.768 6.474 ( 0.000 -3.445 -1.459) 3.741 6.487 ( -0.000 -0.553 0.610) 0.823 6.645 ( -0.000 -0.398 1.374) 1.430 6.697 ( -0.000 3.676 0.792) 3.761 7.023 ( 0.000 -0.507 0.030) 0.507 7.197 ( 0.000 0.794 -0.516) 0.947 8.796 ( 0.000 -8.360 -2.202) 8.645 9.220 ( -0.000 1.336 3.074) 3.352======================= Grid point 21 (12/75) =======================q-point: (-0.47 -0.03 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.659 ( 14.802 -9.154 -6.140) 18.455 1.796 ( 11.920 -6.841 -9.457) 16.683 2.501 ( 5.114 -6.966 -1.019) 8.701 2.669 ( 5.744 -5.674 3.253) 8.704 2.902 ( 4.058 -3.966 -1.243) 5.809 3.111 ( 0.632 -7.357 7.736) 10.694 3.262 ( 2.600 -6.264 -0.087) 6.783 3.543 ( 7.070 -11.760 3.283) 14.109 3.733 ( 10.389 -9.244 -5.858) 15.090 4.055 ( 15.126 -13.725 -1.726) 20.498 4.303 ( 1.215 -26.270 7.884) 27.455 4.618 ( 1.189 -23.019 -1.309) 23.087 5.771 ( 0.654 9.822 -0.813) 9.877 5.856 ( 1.109 13.906 3.582) 14.403 6.207 ( -5.674 -2.128 -4.010) 7.267 6.298 ( -3.224 2.063 2.492) 4.567 6.415 ( -1.122 -1.350 -0.726) 1.900 6.453 ( -0.237 -4.534 -0.509) 4.569 6.680 ( 6.606 1.228 1.617) 6.911 6.858 ( 5.627 4.534 0.755) 7.265 7.040 ( 2.056 -0.742 -0.370) 2.217 7.245 ( 1.971 0.535 -0.331) 2.069 8.568 ( 5.727 -18.410 -4.250) 19.743 9.253 ( 3.229 -2.011 8.539) 9.348======================= Grid point 22 (13/75) =======================q-point: (-0.47 -0.03 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.674 ( 9.085 -9.085 -10.897) 16.847 1.971 ( 15.547 -15.547 -7.768) 23.318 2.390 ( 8.752 -8.752 -2.791) 12.689 2.729 ( 5.885 -5.885 10.148) 13.124 2.937 ( 3.477 -3.477 4.177) 6.452 2.972 ( 12.694 -12.694 -1.129) 17.988 3.145 ( 10.853 -10.853 -6.298) 16.591 3.684 ( 2.674 -2.674 -1.230) 3.977 3.776 ( 15.724 -15.724 5.957) 23.022 3.933 ( 18.458 -18.458 8.452) 27.437 4.088 ( 12.145 -12.145 -3.288) 17.487 4.328 ( 15.401 -15.401 -0.640) 21.790 5.897 ( -2.267 2.267 -4.621) 5.624 6.022 ( -5.464 5.464 1.522) 7.876 6.131 ( -3.221 3.221 2.119) 5.024 6.259 ( 0.111 -0.111 3.538) 3.542 6.362 ( -2.128 2.128 0.667) 3.083 6.398 ( -0.431 0.431 -2.779) 2.845 6.781 ( 1.698 -1.698 0.181) 2.408 7.018 ( 2.995 -2.995 3.626) 5.576 7.056 ( 0.401 -0.401 -4.153) 4.191 7.253 ( 1.812 -1.812 1.714) 3.083 8.414 ( 15.564 -15.564 -4.705) 22.508 9.262 ( 5.722 -5.722 11.478) 14.044======================= Grid point 25 (14/75) =======================q-point: ( 0.53 -0.03 -0.42)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.800 ( -4.536 17.732 1.796) 18.391 1.877 ( -1.453 6.575 3.710) 7.688 2.595 ( -2.734 8.619 0.969) 9.094 2.718 ( -0.310 2.766 -2.082) 3.476 3.011 ( -5.535 3.882 2.980) 7.388 3.151 ( 1.962 5.422 -6.032) 8.345 3.324 ( -1.577 2.037 -0.397) 2.607 3.678 ( -2.499 -3.650 -0.170) 4.427 3.951 ( -8.130 13.581 2.117) 15.969 4.259 ( -5.798 13.658 0.758) 14.858 4.767 ( -17.805 1.240 -4.001) 18.291 5.015 ( -15.223 -1.284 2.541) 15.487 5.516 ( 12.948 1.879 1.510) 13.170 5.590 ( 11.439 1.188 -4.005) 12.178 6.238 ( -0.757 -0.547 2.447) 2.619 6.287 ( -0.416 -9.244 -1.426) 9.362 6.432 ( -0.368 0.972 0.400) 1.114 6.550 ( -4.524 0.295 0.071) 4.534 6.651 ( 2.063 3.924 -0.422) 4.453 6.778 ( 2.673 8.016 -0.216) 8.453 7.059 ( -0.745 2.775 -0.050) 2.873 7.236 ( 0.268 3.588 0.107) 3.599 8.842 ( -8.253 4.587 2.198) 9.694 9.247 ( 1.512 2.883 -3.056) 4.465======================= Grid point 26 (15/75) =======================q-point: ( 0.53 -0.03 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.850 ( -8.355 8.463 7.353) 13.982 2.163 ( -4.967 17.765 5.282) 19.187 2.568 ( -8.342 2.163 4.197) 9.586 2.797 ( -1.318 4.748 -9.338) 10.558 3.030 ( -6.588 8.814 -2.621) 11.312 3.211 ( -10.501 9.402 -3.362) 14.490 3.366 ( -7.681 8.536 3.484) 12.000 3.678 ( 0.902 7.690 0.967) 7.802 4.068 ( -13.334 18.669 0.634) 22.951 4.276 ( -12.325 6.197 -2.683) 14.053 4.427 ( -23.777 11.353 -2.506) 26.467 4.689 ( -18.960 8.046 1.632) 20.661 5.780 ( 9.106 -0.213 2.719) 9.506 5.862 ( 11.577 -1.143 -2.851) 11.977 6.093 ( -0.222 -4.460 -2.061) 4.918 6.262 ( 0.816 -1.638 -2.401) 3.019 6.359 ( -1.476 -2.688 1.259) 3.315 6.429 ( -4.081 -1.122 1.822) 4.608 6.771 ( 2.535 0.951 0.398) 2.737 7.032 ( -0.318 9.627 -0.855) 9.670 7.084 ( -1.348 3.117 1.311) 3.640 7.293 ( -1.634 2.607 -1.309) 3.343 8.730 ( -15.283 10.417 3.963) 18.915 9.340 ( -1.746 5.095 -7.222) 9.009======================= Grid point 29 (16/75) =======================q-point: ( 0.29 -0.04 0.04)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.308 ( -0.000 13.600 5.252) 14.579 1.461 ( -0.000 14.942 11.374) 18.778 2.486 ( 0.000 3.188 -2.429) 4.008 2.605 ( -0.000 10.546 -1.478) 10.649 2.796 ( -0.000 4.968 3.892) 6.311 3.287 ( -0.000 7.123 -1.578) 7.296 3.290 ( -0.000 2.913 -1.573) 3.310 3.469 ( -0.000 17.584 -7.654) 19.177 3.650 ( -0.000 6.729 1.254) 6.845 3.773 ( -0.000 14.528 5.090) 15.394 4.369 ( -0.000 24.644 -0.039) 24.644 4.664 ( -0.000 20.855 -4.749) 21.389 5.747 ( 0.000 -11.419 1.044) 11.467 5.954 ( 0.000 -8.152 -6.778) 10.601 6.224 ( -0.000 -5.667 4.566) 7.278 6.262 ( -0.000 3.218 1.479) 3.542 6.408 ( 0.000 0.986 -1.583) 1.865 6.468 ( -0.000 3.188 -0.423) 3.216 6.712 ( 0.000 -2.341 -2.545) 3.458 6.797 ( 0.000 -4.897 0.432) 4.916 7.005 ( -0.000 0.484 0.632) 0.796 7.197 ( -0.000 -1.108 1.118) 1.574 8.439 ( -0.000 19.874 2.447) 20.024 9.390 ( 0.000 -4.360 -6.290) 7.653======================= Grid point 30 (17/75) =======================q-point: ( 0.29 -0.04 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.754 ( 12.829 9.888 2.637) 16.411 1.788 ( 13.488 6.697 3.821) 15.536 2.567 ( 3.224 2.001 0.874) 3.894 2.805 ( 10.199 -0.733 -4.543) 11.189 2.915 ( 5.599 3.145 3.986) 7.559 3.261 ( 1.094 -5.578 -2.654) 6.273 3.336 ( 2.362 1.112 -0.998) 2.795 3.648 ( -4.707 3.053 2.383) 6.095 3.977 ( 12.595 11.744 -3.954) 17.669 4.218 ( 14.086 6.894 3.051) 15.977 4.805 ( 3.270 12.229 0.221) 12.660 4.996 ( -2.751 14.741 -0.563) 15.006 5.475 ( 1.673 -11.489 1.811) 11.750 5.696 ( -0.476 -14.847 -4.885) 15.637 6.191 ( -1.495 2.816 1.338) 3.457 6.340 ( -5.632 0.517 -2.754) 6.291 6.413 ( 0.690 1.281 1.146) 1.852 6.565 ( 1.368 4.854 -1.139) 5.170 6.655 ( 2.839 -3.009 -0.018) 4.137 6.764 ( 7.222 -3.370 1.159) 8.053 7.056 ( 2.862 0.620 0.369) 2.951 7.232 ( 3.987 -0.105 0.274) 3.998 8.796 ( 4.789 10.712 1.791) 11.870 9.307 ( 2.573 -5.986 -2.299) 6.909======================= Grid point 31 (18/75) =======================q-point: (-0.71 -0.04 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.026 ( 6.927 2.203 -1.928) 7.520 2.211 ( 14.283 1.998 1.232) 14.474 2.668 ( 2.926 1.412 2.224) 3.937 2.887 ( 3.868 -7.097 -9.632) 12.574 3.103 ( 12.776 -7.217 4.961) 15.489 3.253 ( 11.649 -6.195 5.955) 14.475 3.452 ( 9.768 0.407 -1.648) 9.914 3.667 ( 4.849 1.455 0.667) 5.106 4.300 ( 12.133 -5.031 -1.942) 13.277 4.418 ( 2.655 -7.229 2.855) 8.214 4.835 ( 14.297 -18.130 0.484) 23.094 5.038 ( 0.360 -7.180 -1.087) 7.271 5.586 ( 3.862 7.872 -0.197) 8.771 5.608 ( 3.829 9.151 -0.519) 9.933 6.087 ( -8.656 -1.449 0.931) 8.826 6.249 ( -5.562 -1.324 -0.264) 5.724 6.394 ( -0.065 0.277 -0.454) 0.536 6.569 ( 0.434 -4.887 -2.089) 5.332 6.715 ( 0.939 5.214 -1.762) 5.583 6.999 ( 11.600 -1.846 3.281) 12.195 7.120 ( 4.890 0.729 -0.855) 5.017 7.303 ( 3.386 -0.985 0.403) 3.550 9.010 ( 8.169 -2.877 -1.597) 8.807 9.274 ( 5.577 -4.982 2.414) 7.859======================= Grid point 33 (19/75) =======================q-point: (-0.71 -0.04 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.116 ( 4.772 -4.772 -4.964) 8.378 2.390 ( 1.788 -1.788 5.339) 5.907 2.729 ( 3.521 -3.521 -6.476) 8.169 2.789 ( 2.649 -2.649 -3.879) 5.393 3.138 ( 12.563 -12.563 4.187) 18.254 3.304 ( 11.934 -11.934 8.235) 18.779 3.652 ( 7.393 -7.393 -4.797) 11.504 3.817 ( 4.535 -4.535 1.748) 6.647 4.225 ( 7.156 -7.156 1.596) 10.246 4.324 ( 7.344 -7.344 5.572) 11.786 4.822 ( 17.888 -17.888 -6.258) 26.060 4.952 ( 14.988 -14.988 0.269) 21.198 5.785 ( -4.697 4.697 -0.011) 6.642 5.843 ( -4.584 4.584 -4.636) 7.971 5.905 ( -3.215 3.215 3.817) 5.937 6.118 ( -2.662 2.662 5.616) 6.761 6.401 ( 1.182 -1.182 -3.608) 3.976 6.520 ( 3.810 -3.810 -1.553) 5.607 6.789 ( -2.185 2.185 -3.766) 4.872 7.036 ( 0.939 -0.939 4.344) 4.542 7.252 ( 4.610 -4.610 -1.537) 6.698 7.311 ( 2.867 -2.867 1.324) 4.265 9.041 ( 10.240 -10.240 -4.895) 15.286 9.298 ( 5.432 -5.432 6.502) 10.064======================= Grid point 38 (20/75) =======================q-point: ( 0.29 -0.04 -0.18)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.212 ( -14.890 9.472 13.581) 22.268 1.380 ( -13.379 26.370 7.808) 30.583 2.209 ( -29.231 7.264 0.382) 30.123 2.526 ( -8.989 10.333 3.741) 14.197 2.747 ( -7.366 8.828 -0.396) 11.504 3.006 ( -5.450 -2.889 -3.088) 6.898 3.067 ( -13.789 -2.038 -3.091) 14.277 3.492 ( -4.829 13.675 2.108) 14.655 3.583 ( -1.385 8.686 -4.780) 10.010 3.747 ( -11.015 14.883 1.732) 18.597 3.918 ( -23.408 4.096 -1.596) 23.817 4.207 ( -22.424 -0.205 -4.477) 22.867 5.831 ( -0.240 0.648 1.588) 1.732 6.129 ( 5.346 -1.482 -1.268) 5.691 6.161 ( 3.352 -0.271 0.123) 3.365 6.361 ( -3.911 -3.061 -1.037) 5.074 6.403 ( 3.122 -1.765 -1.589) 3.922 6.445 ( 6.210 -1.268 -0.666) 6.373 6.744 ( 1.711 1.079 -1.233) 2.369 6.936 ( 4.267 2.967 2.211) 5.648 7.020 ( -1.218 1.962 -0.006) 2.310 7.249 ( -0.035 2.245 -0.480) 2.296 8.088 ( -21.610 9.244 2.122) 23.600 9.441 ( -1.134 1.656 -12.161) 12.326======================= Grid point 40 (21/75) =======================q-point: ( 0.06 -0.06 0.06)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.465 ( -0.000 23.452 0.000) 23.452 0.468 ( -0.000 23.106 0.000) 23.106 1.131 ( -0.000 55.424 0.000) 55.424 2.362 ( -0.000 3.199 0.000) 3.199 2.461 ( -0.000 10.352 0.000) 10.352 2.893 ( -0.000 5.744 0.000) 5.744 3.118 ( 0.000 -2.500 -0.000) 2.500 3.206 ( -0.000 2.286 0.000) 2.286 3.278 ( -0.000 7.190 0.000) 7.190 3.423 ( -0.000 19.103 0.000) 19.103 3.615 ( -0.000 2.937 0.000) 2.937 3.971 ( -0.000 12.299 0.000) 12.299 5.744 ( -0.000 2.899 0.000) 2.899 6.139 ( -0.000 1.632 0.000) 1.632 6.265 ( 0.000 -4.344 -0.000) 4.344 6.333 ( -0.000 2.424 0.000) 2.424 6.596 ( 0.000 -8.445 -0.000) 8.445 6.667 ( 0.000 -11.491 -0.000) 11.491 6.839 ( 0.000 -1.494 -0.000) 1.494 6.914 ( 0.000 -1.483 -0.000) 1.483 6.947 ( -0.000 2.369 0.000) 2.369 7.227 ( 0.000 -0.914 -0.000) 0.914 7.519 ( -0.000 21.711 0.000) 21.711 9.711 ( 0.000 -3.837 -0.000) 3.837======================= Grid point 41 (22/75) =======================q-point: ( 0.06 -0.06 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.026 ( 10.660 19.453 0.000) 22.183 1.298 ( 30.076 14.327 0.000) 33.314 2.231 ( 12.104 39.432 0.000) 41.248 2.455 ( 1.630 3.462 0.000) 3.826 2.759 ( 14.630 4.258 0.000) 15.237 3.037 ( -2.951 4.174 0.000) 5.112 3.115 ( -3.513 18.489 0.000) 18.819 3.437 ( 7.347 -0.882 0.000) 7.400 3.685 ( 9.866 0.310 0.000) 9.871 3.694 ( 18.477 12.610 0.000) 22.370 3.931 ( 6.477 24.440 0.000) 25.284 4.266 ( -3.035 21.921 0.000) 22.130 5.821 ( 0.710 1.437 0.000) 1.603 6.139 ( -2.749 -0.801 -0.000) 2.863 6.168 ( 2.469 -6.185 -0.000) 6.660 6.368 ( -2.974 3.595 0.000) 4.666 6.434 ( -4.097 -4.502 -0.000) 6.087 6.447 ( 0.925 -7.273 -0.000) 7.331 6.758 ( -0.690 -1.679 -0.000) 1.815 6.903 ( 2.126 -2.931 -0.000) 3.621 7.018 ( 2.719 1.293 0.000) 3.011 7.256 ( 3.936 -0.810 0.000) 4.018 8.067 ( 9.148 21.419 0.000) 23.290 9.588 ( -1.367 -5.098 -0.000) 5.279======================= Grid point 42 (23/75) =======================q-point: ( 0.06 -0.06 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.593 ( 11.742 14.858 0.000) 18.938 2.021 ( 17.641 8.837 0.000) 19.730 2.558 ( 2.656 2.945 0.000) 3.966 2.982 ( 16.617 7.297 0.000) 18.148 3.176 ( 18.349 3.698 0.000) 18.718 3.224 ( 2.391 13.105 0.000) 13.321 3.399 ( -1.574 -2.290 -0.000) 2.779 3.403 ( 1.780 11.743 0.000) 11.877 4.112 ( 20.657 9.173 0.000) 22.602 4.251 ( 10.590 10.597 0.000) 14.981 4.614 ( -3.409 16.428 0.000) 16.778 4.630 ( 16.404 22.142 0.000) 27.557 5.705 ( -2.055 -9.627 -0.000) 9.844 5.965 ( -2.554 -8.848 -0.000) 9.210 6.170 ( -0.274 -3.629 -0.000) 3.640 6.308 ( -6.255 -2.437 -0.000) 6.713 6.316 ( 1.689 2.764 0.000) 3.239 6.452 ( -1.090 6.730 0.000) 6.818 6.764 ( 1.129 -2.291 -0.000) 2.554 6.999 ( 11.180 1.818 0.000) 11.327 7.065 ( 0.005 0.443 0.000) 0.443 7.325 ( 3.699 -0.282 0.000) 3.709 8.644 ( 11.008 15.969 0.000) 19.395 9.512 ( 2.504 -3.782 -0.000) 4.536======================= Grid point 43 (24/75) =======================q-point: ( 0.06 -0.06 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.041 ( 8.907 9.303 0.000) 12.879 2.308 ( 3.510 1.280 0.000) 3.736 2.687 ( 4.360 3.695 0.000) 5.715 3.134 ( -4.739 -6.135 -0.000) 7.752 3.449 ( 16.526 0.620 0.000) 16.537 3.512 ( 11.172 -1.955 0.000) 11.342 3.601 ( 9.010 7.662 0.000) 11.827 3.698 ( 9.558 8.507 0.000) 12.796 4.450 ( -1.858 -0.306 -0.000) 1.883 4.493 ( 0.217 -3.544 -0.000) 3.551 4.925 ( 9.869 18.481 0.000) 20.951 5.299 ( 17.532 6.407 0.000) 18.666 5.565 ( 3.452 0.523 0.000) 3.491 5.779 ( 1.120 -8.482 -0.000) 8.556 5.969 ( -9.060 -5.344 -0.000) 10.519 6.118 ( -8.047 -2.574 -0.000) 8.448 6.470 ( 6.616 1.553 0.000) 6.796 6.630 ( 2.061 9.132 0.000) 9.362 6.728 ( 2.702 -4.880 -0.000) 5.579 6.990 ( -5.751 -0.911 -0.000) 5.822 7.286 ( 8.737 2.404 0.000) 9.062 7.381 ( 2.568 -0.351 0.000) 2.592 9.099 ( 9.900 9.040 0.000) 13.406 9.494 ( 3.071 -5.160 -0.000) 6.005======================= Grid point 44 (25/75) =======================q-point: ( 0.06 -0.06 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.285 ( -2.252 -2.982 -0.000) 3.737 2.285 ( 2.982 2.252 0.000) 3.737 2.890 ( -5.548 -6.753 -0.000) 8.740 2.890 ( 6.753 5.548 0.000) 8.740 3.590 ( 7.586 -7.631 0.000) 10.760 3.590 ( 7.631 -7.586 0.000) 10.760 3.927 ( 0.206 -4.260 -0.000) 4.265 3.927 ( 4.260 -0.206 0.000) 4.265 4.329 ( -1.289 0.534 0.000) 1.395 4.329 ( -0.534 1.289 0.000) 1.395 5.422 ( 2.055 -14.496 -0.000) 14.641 5.422 ( 14.496 -2.055 0.000) 14.641 5.694 ( -2.923 0.015 -0.000) 2.923 5.694 ( -0.015 2.923 0.000) 2.923 5.866 ( -9.621 -3.940 -0.000) 10.396 5.866 ( 3.940 9.621 0.000) 10.396 6.637 ( 3.258 -6.624 -0.000) 7.382 6.637 ( 6.624 -3.258 0.000) 7.382 6.829 ( -5.778 1.944 0.000) 6.097 6.829 ( -1.944 5.778 0.000) 6.097 7.400 ( 1.194 -2.353 -0.000) 2.638 7.400 ( 2.353 -1.194 0.000) 2.638 9.383 ( -1.575 -7.570 -0.000) 7.732 9.383 ( 7.570 1.575 0.000) 7.732======================= Grid point 50 (26/75) =======================q-point: (-0.18 -0.07 0.07)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.657 ( 0.000 -16.020 -14.665) 21.719 0.858 ( 0.000 -14.934 -22.943) 27.376 1.289 ( 0.000 -43.784 -16.760) 46.882 2.327 ( -0.000 -3.266 3.180) 4.558 2.448 ( 0.000 -13.055 1.793) 13.178 2.929 ( 0.000 -0.470 0.180) 0.504 3.088 ( -0.000 -5.204 6.978) 8.705 3.093 ( -0.000 2.147 2.877) 3.590 3.387 ( 0.000 -4.343 -6.251) 7.612 3.404 ( 0.000 -14.916 4.273) 15.516 3.572 ( 0.000 -11.675 0.076) 11.675 3.862 ( -0.000 -10.655 7.788) 13.198 5.886 ( 0.000 9.678 -8.330) 12.769 6.154 ( 0.000 -1.687 -1.427) 2.209 6.260 ( -0.000 4.883 0.436) 4.902 6.333 ( 0.000 -2.353 -0.052) 2.353 6.547 ( -0.000 9.194 5.613) 10.772 6.624 ( -0.000 7.722 2.029) 7.984 6.789 ( -0.000 1.247 4.324) 4.501 6.925 ( -0.000 -0.676 1.997) 2.108 7.020 ( 0.000 3.565 -6.226) 7.174 7.252 ( 0.000 1.074 -2.044) 2.309 7.530 ( 0.000 -21.700 -1.762) 21.772 9.197 ( -0.000 -24.826 27.636) 37.149======================= Grid point 53 (27/75) =======================q-point: (-0.18 -0.07 0.40)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.685 ( 12.591 10.464 -7.460) 17.991 2.062 ( 7.934 17.790 -3.675) 19.823 2.536 ( 5.249 2.709 0.849) 5.968 3.013 ( 0.570 7.514 7.164) 10.397 3.028 ( 6.105 15.686 0.688) 16.846 3.247 ( 14.247 4.249 0.846) 14.891 3.324 ( 8.544 6.823 -0.377) 10.941 3.582 ( 0.537 2.851 -7.666) 8.197 4.087 ( 9.996 21.547 1.867) 23.826 4.269 ( 11.238 9.744 -1.367) 14.937 4.537 ( 21.582 4.895 5.402) 22.780 4.659 ( 18.664 8.843 -1.270) 20.692 5.726 ( -9.200 -1.775 -1.960) 9.572 5.930 ( -9.366 -2.511 2.934) 10.131 6.148 ( -2.366 1.333 2.425) 3.641 6.300 ( -2.133 -4.636 0.915) 5.185 6.319 ( 1.788 -1.616 -1.217) 2.700 6.434 ( 6.053 -1.573 1.288) 6.385 6.765 ( -2.446 0.935 -0.149) 2.623 7.014 ( 1.538 11.242 -1.290) 11.419 7.073 ( 0.683 0.513 -0.474) 0.977 7.317 ( 0.352 3.447 0.797) 3.556 8.666 ( 15.891 10.844 -2.049) 19.347 9.465 ( -2.165 3.337 4.270) 5.835======================= Grid point 54 (28/75) =======================q-point: (-0.18 -0.07 0.51)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.081 ( 7.487 8.813 -3.182) 11.994 2.349 ( 1.388 4.114 -3.420) 5.526 2.671 ( 3.489 3.164 0.682) 4.759 3.001 ( -4.633 -2.417 9.704) 11.021 3.480 ( 4.393 16.892 -1.979) 17.565 3.545 ( 2.493 8.907 -0.423) 9.259 3.638 ( 0.561 11.201 -3.447) 11.732 3.712 ( 5.837 7.149 -1.586) 9.365 4.439 ( 1.421 -2.248 0.981) 2.835 4.496 ( -2.911 0.257 -0.090) 2.924 4.961 ( 17.995 11.094 -3.310) 21.398 5.274 ( 7.545 17.128 2.177) 18.842 5.579 ( -1.739 2.852 -1.361) 3.607 5.749 ( -8.105 1.961 2.638) 8.747 5.998 ( -5.637 -6.880 -2.011) 9.119 6.119 ( -1.270 -9.139 -0.037) 9.227 6.429 ( 0.825 4.656 3.061) 5.633 6.546 ( 6.646 -0.752 5.230) 8.490 6.744 ( -2.717 3.952 -0.893) 4.878 7.047 ( -0.026 -3.440 -3.546) 4.940 7.287 ( 2.161 8.741 -0.098) 9.004 7.379 ( -0.070 2.481 0.167) 2.487 9.112 ( 8.474 9.705 -1.168) 12.937 9.479 ( -4.105 3.354 1.379) 5.477======================= Grid point 55 (29/75) =======================q-point: ( 0.82 -0.07 -0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.271 ( -3.220 3.220 -0.815) 4.625 2.373 ( 1.878 -1.878 -5.034) 5.692 2.816 ( -1.219 1.219 5.335) 5.607 2.835 ( -0.231 0.231 4.440) 4.452 3.606 ( -9.165 9.165 -3.316) 13.379 3.691 ( -5.742 5.742 -6.101) 10.157 3.871 ( -3.544 3.544 3.652) 6.202 3.926 ( -0.765 0.765 1.638) 1.963 4.316 ( 0.378 -0.378 -0.450) 0.699 4.381 ( 2.741 -2.741 -2.579) 4.656 5.426 ( -11.086 11.086 0.480) 15.685 5.445 ( -9.596 9.596 -2.135) 13.737 5.667 ( 1.941 -1.941 -0.175) 2.751 5.754 ( 4.047 -4.047 1.997) 6.062 5.764 ( -0.323 0.323 -1.030) 1.127 5.946 ( 5.857 -5.857 -2.031) 8.529 6.479 ( -2.954 2.954 6.026) 7.333 6.616 ( 2.941 -2.941 9.476) 10.349 6.784 ( -5.419 5.419 -5.270) 9.300 6.986 ( 3.527 -3.527 -5.033) 7.085 7.396 ( -2.055 2.055 0.168) 2.911 7.404 ( -1.431 1.431 -0.209) 2.034 9.343 ( -5.000 5.000 1.682) 7.268 9.426 ( -0.791 0.791 -1.995) 2.287======================= Grid point 61 (30/75) =======================q-point: (-0.42 -0.08 0.08)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.438 ( 0.000 -9.597 -6.250) 11.453 1.714 ( 0.000 -8.290 -11.553) 14.219 2.426 ( -0.000 -4.392 2.801) 5.209 2.619 ( 0.000 -8.644 -1.820) 8.833 2.864 ( 0.000 -3.927 -2.420) 4.613 3.133 ( -0.000 -1.837 11.603) 11.748 3.233 ( -0.000 -5.774 3.581) 6.795 3.427 ( 0.000 -24.705 -3.276) 24.922 3.696 ( 0.000 -4.246 -2.899) 5.141 3.853 ( 0.000 -15.107 -2.384) 15.294 4.296 ( 0.000 -26.042 7.643) 27.140 4.609 ( 0.000 -24.092 -0.999) 24.112 5.764 ( -0.000 9.709 -0.258) 9.713 5.842 ( -0.000 13.841 3.565) 14.293 6.301 ( -0.000 4.804 -1.658) 5.082 6.306 ( 0.000 -2.845 -2.575) 3.837 6.395 ( 0.000 -3.455 -1.759) 3.877 6.457 ( 0.000 -2.638 0.611) 2.708 6.640 ( -0.000 0.244 3.982) 3.990 6.787 ( -0.000 4.466 1.687) 4.774 7.017 ( 0.000 0.411 -0.807) 0.906 7.224 ( 0.000 1.882 -1.333) 2.306 8.511 ( 0.000 -19.561 -4.254) 20.018 9.221 ( -0.000 -2.444 9.010) 9.336======================= Grid point 62 (31/75) =======================q-point: (-0.42 -0.08 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.465 ( 16.264 -9.889 -9.996) 21.500 1.616 ( 12.687 -11.548 -12.941) 21.489 2.271 ( 2.635 -18.082 -4.328) 18.779 2.522 ( 13.592 -7.023 3.722) 15.745 2.800 ( 4.128 -15.497 -4.375) 16.623 2.901 ( -1.114 -5.004 6.584) 8.345 3.035 ( 1.304 -11.873 -1.430) 12.030 3.368 ( 19.647 -6.191 9.097) 22.519 3.601 ( 5.946 -7.262 -1.603) 9.522 3.740 ( 7.991 -18.844 4.369) 20.929 3.855 ( 6.730 -14.114 2.230) 15.794 4.152 ( 3.820 -23.328 -0.157) 23.640 5.902 ( 0.502 4.447 -4.624) 6.435 6.089 ( -0.195 9.169 2.179) 9.426 6.183 ( -4.102 0.506 -1.963) 4.576 6.317 ( -4.688 -2.378 2.281) 5.730 6.402 ( 0.032 0.556 -0.748) 0.933 6.417 ( -1.704 2.378 1.582) 3.326 6.707 ( 4.961 1.437 2.378) 5.686 6.916 ( 5.715 0.368 4.529) 7.301 7.056 ( 0.162 3.005 -3.538) 4.645 7.247 ( -1.070 -0.643 -0.422) 1.318 8.161 ( 9.408 -21.495 -4.928) 23.975 9.145 ( 5.306 -9.250 14.783) 18.228======================= Grid point 66 (32/75) =======================q-point: ( 0.58 -0.08 -0.36)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.979 ( -3.980 7.739 2.791) 9.139 2.205 ( -0.277 16.015 1.493) 16.086 2.705 ( -5.438 1.328 6.425) 8.522 2.785 ( 2.266 3.315 -7.990) 8.943 3.176 ( -6.684 13.152 -0.505) 14.762 3.351 ( -1.906 14.204 -3.387) 14.726 3.411 ( 0.132 7.113 1.536) 7.278 3.670 ( 0.139 3.078 0.905) 3.212 4.268 ( -5.821 16.293 0.779) 17.319 4.458 ( -5.280 3.730 -0.487) 6.483 4.864 ( -17.649 9.044 -2.176) 19.950 5.002 ( -10.154 2.348 1.993) 10.611 5.566 ( 10.402 3.011 2.080) 11.027 5.629 ( 9.409 2.677 -3.097) 10.261 6.105 ( -0.465 -6.886 -0.666) 6.934 6.250 ( 0.269 -1.763 -0.554) 1.867 6.385 ( -0.816 -2.561 0.814) 2.808 6.530 ( -4.729 -1.696 0.245) 5.030 6.700 ( 3.781 1.158 0.217) 3.961 7.044 ( -0.583 15.052 -0.549) 15.074 7.102 ( -0.454 1.463 0.621) 1.653 7.312 ( -0.464 3.655 -0.403) 3.706 8.969 ( -7.648 8.090 2.082) 11.326 9.334 ( 1.544 5.599 -2.899) 6.491======================= Grid point 67 (33/75) =======================q-point: ( 0.58 -0.08 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.016 ( -7.987 7.987 4.992) 12.349 2.390 ( -5.123 5.123 4.580) 8.571 2.617 ( -3.705 3.705 3.261) 6.172 2.838 ( -0.031 0.031 -8.418) 8.418 3.233 ( -11.431 11.431 -4.213) 16.705 3.426 ( -11.052 11.052 -2.274) 15.794 3.557 ( -8.460 8.460 3.517) 12.471 3.798 ( -2.699 2.699 3.963) 5.502 4.289 ( -6.689 6.689 -3.846) 10.212 4.448 ( -5.521 5.521 -5.433) 9.512 4.678 ( -18.448 18.448 6.627) 26.918 4.956 ( -16.137 16.137 -0.587) 22.829 5.738 ( 4.334 -4.334 4.381) 7.533 5.811 ( 4.200 -4.200 -2.274) 6.360 6.029 ( 2.777 -2.777 -6.742) 7.803 6.193 ( 4.330 -4.330 -0.505) 6.144 6.353 ( -1.314 1.314 0.600) 1.953 6.446 ( -2.845 2.845 3.143) 5.105 6.762 ( 1.019 -1.019 -0.189) 1.453 7.086 ( -0.372 0.372 -0.347) 0.630 7.222 ( -5.909 5.909 1.267) 8.451 7.342 ( -2.222 2.222 -1.486) 3.476 8.954 ( -11.545 11.545 3.328) 16.663 9.425 ( -2.789 2.789 -5.256) 6.572======================= Grid point 70 (34/75) =======================q-point: ( 0.35 -0.10 0.10)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.517 ( -0.000 7.473 2.500) 7.880 1.723 ( -0.000 11.376 5.364) 12.577 2.520 ( 0.000 0.035 -1.619) 1.619 2.700 ( 0.000 1.280 -0.723) 1.470 2.870 ( -0.000 2.661 3.643) 4.512 3.256 ( 0.000 -5.909 -4.473) 7.411 3.314 ( -0.000 -0.471 0.555) 0.728 3.753 ( -0.000 3.569 -0.530) 3.609 3.827 ( -0.000 11.761 -3.581) 12.294 4.029 ( -0.000 9.381 3.381) 9.971 4.777 ( -0.000 12.873 1.648) 12.978 5.024 ( -0.000 15.300 -1.559) 15.379 5.458 ( 0.000 -12.690 1.757) 12.811 5.708 ( 0.000 -15.883 -6.364) 17.110 6.209 ( -0.000 2.138 2.210) 3.075 6.321 ( -0.000 2.721 1.096) 2.933 6.472 ( -0.000 4.668 -0.753) 4.728 6.508 ( 0.000 0.583 -1.013) 1.169 6.664 ( 0.000 -2.579 -0.466) 2.621 6.703 ( 0.000 -4.343 0.111) 4.345 7.016 ( -0.000 0.450 0.686) 0.821 7.187 ( -0.000 0.244 0.329) 0.410 8.748 ( -0.000 10.881 1.919) 11.049 9.284 ( 0.000 -5.989 -2.513) 6.495======================= Grid point 71 (35/75) =======================q-point: (-0.65 -0.10 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.827 ( 18.908 -0.409 -0.734) 18.926 1.933 ( 4.732 5.798 -1.495) 7.632 2.577 ( 6.782 -1.212 1.515) 7.054 2.754 ( 6.297 -3.929 -3.858) 8.364 2.928 ( 4.993 -2.844 6.901) 8.980 3.128 ( 1.887 -6.863 -0.981) 7.185 3.313 ( 4.485 -2.810 0.601) 5.327 3.661 ( -4.241 -2.142 0.708) 4.804 4.042 ( 12.371 -4.776 -5.577) 14.385 4.245 ( 12.489 -4.598 2.326) 13.511 4.671 ( 3.125 -22.462 3.972) 23.024 5.076 ( -2.611 -12.537 -2.506) 13.049 5.520 ( 2.487 12.837 0.419) 13.083 5.554 ( 1.682 6.694 0.317) 6.909 6.231 ( -3.417 1.253 1.195) 3.831 6.341 ( -7.363 -0.832 -4.202) 8.518 6.427 ( 0.086 -0.008 0.653) 0.659 6.572 ( -0.166 -4.167 -1.517) 4.438 6.638 ( 6.948 0.611 0.371) 6.985 6.747 ( 7.775 2.385 2.630) 8.547 7.060 ( 2.984 -0.113 -0.208) 2.993 7.237 ( 2.845 0.660 -0.047) 2.921 8.879 ( 4.849 -3.342 -1.137) 5.998 9.192 ( 2.562 -5.428 1.890) 6.292======================= Grid point 73 (36/75) =======================q-point: (-0.65 -0.10 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.999 ( 6.965 -4.079 -7.013) 10.693 2.237 ( 14.327 -0.647 0.073) 14.342 2.660 ( 2.970 -3.455 0.270) 4.564 2.712 ( 6.284 -10.240 -6.973) 13.891 2.929 ( 8.216 -7.903 6.399) 13.073 3.087 ( 8.389 -10.462 7.783) 15.505 3.440 ( 11.975 -2.738 -2.489) 12.534 3.659 ( 9.384 -2.378 1.463) 9.791 4.096 ( 11.092 -15.693 -1.220) 19.255 4.157 ( 5.023 -18.041 5.831) 19.614 4.456 ( 19.461 -17.366 -3.029) 26.258 4.723 ( 6.431 -20.661 -1.295) 21.678 5.794 ( 1.333 11.743 1.061) 11.866 5.857 ( 1.895 12.355 -1.752) 12.621 6.060 ( -9.912 -1.171 1.309) 10.067 6.213 ( -5.858 -2.333 1.887) 6.582 6.385 ( 0.136 -0.828 -1.864) 2.044 6.483 ( 0.142 -3.240 -1.838) 3.728 6.791 ( 2.667 1.721 -1.866) 3.682 6.966 ( 8.078 -1.453 4.621) 9.419 7.129 ( 5.192 0.507 -2.232) 5.674 7.272 ( 1.310 -2.265 0.623) 2.690 8.834 ( 9.927 -13.242 -5.852) 17.554 9.172 ( 6.635 -6.642 8.311) 12.538======================= Grid point 79 (37/75) =======================q-point: ( 0.35 -0.10 -0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.431 ( -12.648 12.648 11.080) 21.041 1.832 ( -16.639 16.639 4.839) 24.023 2.398 ( -9.351 9.351 -3.833) 13.769 2.805 ( -17.994 17.994 10.656) 27.588 2.952 ( -7.967 7.967 -10.141) 15.158 3.008 ( -3.205 3.205 -2.337) 5.100 3.114 ( -8.912 8.912 -0.356) 12.609 3.573 ( -1.083 1.083 7.469) 7.624 3.895 ( -12.558 12.558 -4.484) 18.317 4.040 ( -11.972 11.972 1.362) 16.985 4.112 ( -18.592 18.592 -6.776) 27.153 4.317 ( -13.398 13.398 0.272) 18.950 5.831 ( 1.711 -1.711 1.605) 2.903 6.060 ( 4.530 -4.530 -1.835) 6.664 6.188 ( -0.217 0.217 -3.042) 3.057 6.302 ( 1.788 -1.788 0.563) 2.591 6.364 ( 0.447 -0.447 -0.736) 0.971 6.381 ( 4.136 -4.136 -0.734) 5.895 6.780 ( -1.074 1.074 0.212) 1.534 6.979 ( -1.818 1.818 2.750) 3.765 7.056 ( -1.330 1.330 -0.400) 1.924 7.295 ( -1.960 1.960 -1.769) 3.288 8.343 ( -15.812 15.812 2.128) 22.463 9.473 ( -1.050 1.050 -7.756) 7.897======================= Grid point 81 (38/75) =======================q-point: ( 0.11 -0.11 0.11)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.896 ( -0.000 20.111 0.000) 20.111 0.914 ( -0.000 21.909 0.000) 21.909 2.125 ( -0.000 43.472 0.000) 43.472 2.440 ( -0.000 4.284 0.000) 4.284 2.602 ( -0.000 4.155 0.000) 4.155 3.118 ( -0.000 3.704 0.000) 3.704 3.199 ( -0.000 22.855 0.000) 22.855 3.260 ( -0.000 2.834 0.000) 2.834 3.455 ( -0.000 9.958 0.000) 9.958 3.620 ( 0.000 -1.455 -0.000) 1.455 3.870 ( -0.000 24.953 0.000) 24.953 4.319 ( -0.000 20.931 0.000) 20.931 5.811 ( -0.000 2.804 0.000) 2.804 6.143 ( 0.000 -7.353 -0.000) 7.353 6.184 ( -0.000 2.843 0.000) 2.843 6.394 ( 0.000 -11.863 -0.000) 11.863 6.397 ( -0.000 3.890 0.000) 3.890 6.485 ( 0.000 -6.262 -0.000) 6.262 6.798 ( 0.000 -2.570 -0.000) 2.570 6.866 ( 0.000 -3.306 -0.000) 3.306 6.982 ( -0.000 1.047 0.000) 1.047 7.204 ( 0.000 -1.256 -0.000) 1.256 7.977 ( -0.000 23.667 0.000) 23.667 9.606 ( 0.000 -6.661 -0.000) 6.661======================= Grid point 82 (39/75) =======================q-point: ( 0.11 -0.11 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.395 ( 7.580 17.659 0.000) 19.217 1.560 ( 25.732 11.935 0.000) 28.365 2.519 ( 1.088 2.845 0.000) 3.046 2.760 ( 5.792 12.705 0.000) 13.963 2.830 ( 14.817 2.969 0.000) 15.112 3.217 ( -1.795 11.556 0.000) 11.695 3.403 ( 2.336 -2.934 -0.000) 3.750 3.442 ( -6.089 12.973 0.000) 14.331 3.758 ( 13.447 10.067 0.000) 16.798 3.963 ( 17.327 13.416 0.000) 21.914 4.415 ( 5.851 23.840 0.000) 24.548 4.685 ( -3.414 19.334 0.000) 19.633 5.729 ( -0.584 -11.928 -0.000) 11.943 6.033 ( -4.698 -10.696 -0.000) 11.682 6.116 ( 3.119 1.948 0.000) 3.677 6.366 ( 3.188 -0.437 0.000) 3.217 6.371 ( -4.404 -0.439 -0.000) 4.426 6.473 ( -0.658 5.202 0.000) 5.243 6.716 ( 1.918 -2.665 -0.000) 3.283 6.833 ( 3.864 -4.085 -0.000) 5.623 7.035 ( 2.811 0.685 0.000) 2.893 7.237 ( 4.567 -0.859 0.000) 4.647 8.472 ( 6.085 18.851 0.000) 19.808 9.472 ( 1.225 -6.601 -0.000) 6.714======================= Grid point 83 (40/75) =======================q-point: ( 0.11 -0.11 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.859 ( 9.020 11.987 0.000) 15.002 2.146 ( 14.511 3.990 0.000) 15.050 2.612 ( 3.300 2.492 0.000) 4.136 3.068 ( 15.046 2.104 0.000) 15.192 3.208 ( 18.595 -1.326 0.000) 18.643 3.236 ( -1.977 -6.626 -0.000) 6.914 3.453 ( 6.228 2.557 0.000) 6.733 3.573 ( 2.175 6.166 0.000) 6.538 4.310 ( 14.644 7.999 0.000) 16.687 4.405 ( 7.471 3.876 0.000) 8.416 4.910 ( -4.918 13.502 0.000) 14.370 4.975 ( 13.717 8.588 0.000) 16.184 5.500 ( 2.957 -6.515 -0.000) 7.155 5.748 ( 1.157 -12.260 -0.000) 12.314 6.116 ( -5.821 -2.237 -0.000) 6.237 6.280 ( -8.076 -0.972 -0.000) 8.135 6.368 ( 2.996 2.416 0.000) 3.848 6.606 ( 0.704 8.182 0.000) 8.212 6.691 ( 1.186 -4.903 -0.000) 5.045 6.999 ( 11.342 -1.606 0.000) 11.455 7.094 ( 3.708 2.135 0.000) 4.279 7.314 ( 4.181 -0.707 0.000) 4.240 8.912 ( 8.627 10.483 0.000) 13.576 9.406 ( 4.830 -6.866 -0.000) 8.394======================= Grid point 84 (41/75) =======================q-point: ( 0.11 -0.11 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.187 ( 6.223 5.323 0.000) 8.189 2.303 ( 1.605 -1.739 -0.000) 2.366 2.763 ( 5.958 4.046 0.000) 7.202 2.995 ( -4.943 -7.685 -0.000) 9.138 3.361 ( 15.140 -9.087 0.000) 17.658 3.388 ( 12.490 -10.217 0.000) 16.136 3.720 ( 13.777 4.413 0.000) 14.467 3.822 ( 9.082 2.942 0.000) 9.546 4.373 ( -2.547 -7.020 -0.000) 7.468 4.395 ( -2.053 -6.744 -0.000) 7.050 5.154 ( 11.006 0.116 0.000) 11.006 5.183 ( 17.299 -12.411 0.000) 21.291 5.659 ( 2.849 0.654 0.000) 2.923 5.732 ( 5.814 10.919 0.000) 12.370 5.891 ( -9.557 -2.229 -0.000) 9.814 6.065 ( -9.679 -3.229 -0.000) 10.204 6.489 ( 6.032 0.180 0.000) 6.035 6.603 ( 1.633 -6.813 -0.000) 7.006 6.797 ( 2.165 7.649 0.000) 7.950 6.968 ( -4.850 -1.949 -0.000) 5.227 7.302 ( 7.961 -0.408 0.000) 7.971 7.359 ( 2.741 -2.121 0.000) 3.466 9.208 ( 9.369 1.534 0.000) 9.494 9.352 ( 4.490 -8.830 -0.000) 9.906======================= Grid point 90 (42/75) =======================q-point: (-0.12 -0.12 0.12)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.467 ( 0.000 -0.000 -21.199) 21.199 0.467 ( 0.000 -0.000 -21.199) 21.199 0.873 ( 0.000 -0.000 -39.778) 39.778 2.293 ( -0.000 0.000 3.252) 3.252 2.293 ( -0.000 0.000 3.252) 3.252 3.032 ( -0.000 0.000 7.632) 7.632 3.032 ( -0.000 0.000 7.632) 7.632 3.110 ( -0.000 0.000 4.881) 4.881 3.253 ( -0.000 0.000 5.408) 5.408 3.344 ( 0.000 -0.000 -6.844) 6.844 3.344 ( 0.000 -0.000 -6.844) 6.844 3.794 ( -0.000 0.000 6.217) 6.217 6.137 ( 0.000 -0.000 -1.365) 1.365 6.137 ( 0.000 -0.000 -1.365) 1.365 6.310 ( 0.000 -0.000 -0.125) 0.125 6.310 ( 0.000 -0.000 -0.125) 0.125 6.673 ( -0.000 0.000 9.177) 9.177 6.801 ( -0.000 0.000 4.511) 4.511 6.801 ( -0.000 0.000 4.511) 4.511 6.832 ( -0.000 0.000 6.473) 6.473 7.119 ( 0.000 -0.000 -10.620) 10.620 7.263 ( 0.000 -0.000 -2.158) 2.158 7.263 ( 0.000 -0.000 -2.158) 2.158 8.615 ( -0.000 0.000 5.460) 5.460======================= Grid point 93 (43/75) =======================q-point: (-0.12 -0.12 0.46)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.898 ( 10.610 10.610 -5.492) 15.979 2.286 ( 6.069 6.069 -4.045) 9.488 2.599 ( 3.610 3.610 0.972) 5.197 3.062 ( -1.215 -1.215 11.113) 11.245 3.309 ( 10.979 10.979 3.216) 15.856 3.403 ( 10.763 10.763 -2.542) 15.432 3.519 ( 10.248 10.248 -0.985) 14.527 3.652 ( 2.970 2.970 -9.336) 10.238 4.365 ( 5.856 5.856 2.867) 8.764 4.533 ( 1.971 1.971 2.465) 3.721 4.564 ( 17.778 17.778 -3.830) 25.431 4.981 ( 18.385 18.385 1.519) 26.045 5.666 ( -4.349 -4.349 -2.300) 6.567 5.870 ( -3.980 -3.980 2.853) 6.311 6.140 ( -5.946 -5.946 -3.942) 9.287 6.152 ( -3.965 -3.965 3.887) 6.823 6.387 ( 4.550 4.550 3.687) 7.416 6.432 ( 2.555 2.555 0.847) 3.712 6.770 ( -0.219 -0.219 0.329) 0.452 7.061 ( -1.218 -1.218 -2.182) 2.780 7.201 ( 6.900 6.900 -0.684) 9.782 7.366 ( 1.500 1.500 0.723) 2.241 8.900 ( 12.169 12.169 -1.753) 17.298 9.513 ( 0.793 0.793 2.894) 3.104======================= Grid point 94 (44/75) =======================q-point: (-0.12 -0.12 0.57)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.234 ( 6.142 6.142 -3.182) 9.250 2.371 ( -0.896 -0.896 -3.531) 3.751 2.745 ( 4.139 4.139 2.670) 6.434 2.927 ( -4.711 -4.711 7.342) 9.914 3.681 ( 3.683 3.683 -3.614) 6.340 3.716 ( 3.194 3.194 -4.278) 6.221 3.792 ( 7.945 7.945 1.069) 11.286 3.869 ( 6.528 6.528 1.125) 9.301 4.364 ( -3.708 -3.708 0.928) 5.325 4.411 ( -5.712 -5.712 -0.854) 8.123 5.268 ( 16.426 16.426 -4.375) 23.639 5.573 ( 10.039 10.039 3.337) 14.584 5.615 ( 1.634 1.634 -0.914) 2.486 5.756 ( -2.662 -2.662 0.870) 3.864 5.822 ( -9.331 -9.331 -4.504) 13.944 5.958 ( -5.991 -5.991 1.994) 8.704 6.521 ( 1.793 1.793 4.726) 5.363 6.534 ( 1.822 1.822 8.730) 9.102 6.831 ( 3.048 3.048 -2.801) 5.141 6.965 ( -3.353 -3.353 -5.695) 7.411 7.392 ( 2.386 2.386 -0.023) 3.374 7.412 ( 0.731 0.731 0.119) 1.041 9.289 ( 7.548 7.548 -0.780) 10.703 9.488 ( -2.596 -2.596 0.780) 3.753======================= Grid point 99 (45/75) =======================q-point: (-0.36 -0.14 0.14)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.215 ( 0.000 -12.386 -10.588) 16.295 1.524 ( 0.000 -10.796 -16.077) 19.365 2.288 ( 0.000 -25.071 -8.368) 26.431 2.328 ( -0.000 -5.227 4.179) 6.692 2.763 ( 0.000 -13.274 -4.768) 14.104 2.977 ( -0.000 -10.092 8.743) 13.352 3.042 ( 0.000 -9.035 3.322) 9.626 3.092 ( -0.000 -8.129 5.520) 9.826 3.559 ( 0.000 -14.707 2.946) 14.999 3.601 ( 0.000 -5.022 -4.559) 6.783 3.821 ( 0.000 -19.226 7.593) 20.672 4.120 ( 0.000 -24.603 0.401) 24.606 5.897 ( 0.000 5.638 -4.477) 7.200 6.082 ( -0.000 10.090 2.303) 10.349 6.246 ( 0.000 -2.975 -2.736) 4.041 6.365 ( -0.000 1.269 -0.335) 1.312 6.393 ( 0.000 -3.438 0.158) 3.442 6.430 ( -0.000 6.984 2.133) 7.302 6.655 ( -0.000 1.057 5.432) 5.534 6.848 ( -0.000 1.207 3.978) 4.157 7.053 ( 0.000 3.325 -3.324) 4.701 7.264 ( 0.000 2.023 -1.807) 2.713 8.065 ( 0.000 -24.520 -4.711) 24.969 9.087 ( -0.000 -11.968 15.897) 19.899======================= Grid point 100 (46/75) =======================q-point: (-0.36 -0.14 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.297 ( 16.870 -16.870 -11.793) 26.613 1.298 ( 11.396 -11.396 -13.371) 20.941 1.902 ( 13.381 -13.381 -17.988) 26.109 2.420 ( 8.836 -8.836 6.891) 14.270 2.433 ( 11.350 -11.350 -2.781) 16.290 2.873 ( 0.377 -0.377 5.591) 5.616 2.897 ( 2.271 -2.271 0.445) 3.243 3.240 ( 13.995 -13.995 7.867) 21.299 3.285 ( 8.813 -8.813 10.239) 16.130 3.599 ( 2.221 -2.221 1.768) 3.605 3.666 ( 8.609 -8.609 -4.001) 12.816 3.780 ( 10.822 -10.822 1.939) 15.427 5.984 ( -4.367 4.367 -7.771) 9.926 6.181 ( -1.504 1.504 -1.849) 2.818 6.263 ( -2.626 2.626 -0.190) 3.719 6.264 ( -1.269 1.269 2.829) 3.350 6.421 ( -1.329 1.329 1.923) 2.689 6.491 ( -3.838 3.838 4.261) 6.901 6.721 ( 0.797 -0.797 3.412) 3.594 6.869 ( 4.322 -4.322 7.973) 10.046 7.137 ( -3.347 3.347 -5.486) 7.246 7.232 ( -1.107 1.107 -1.066) 1.894 7.789 ( 15.006 -15.006 -5.840) 22.011 8.907 ( 13.313 -13.313 18.255) 26.225======================= Grid point 104 (47/75) =======================q-point: ( 0.64 -0.14 -0.31)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 325Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.141 ( -3.919 8.274 1.840) 9.338 2.414 ( 0.674 5.397 1.508) 5.644 2.702 ( -3.613 -0.191 3.285) 4.887 2.816 ( 1.684 -0.049 -5.143) 5.412 3.458 ( -10.640 13.610 -3.433) 17.613 3.598 ( -1.418 11.032 3.630) 11.700 3.633 ( -2.668 12.767 -3.110) 13.408 3.781 ( 2.936 6.809 3.257) 8.099 4.411 ( -4.781 -3.735 -1.506) 6.251 4.484 ( 0.381 0.672 -1.566) 1.746 5.051 ( -15.298 13.628 4.570) 20.991 5.222 ( -8.411 15.862 -2.243) 18.094 5.625 ( 5.809 2.748 2.937) 7.065 5.686 ( 6.667 2.704 -2.617) 7.656 5.994 ( 0.607 -5.417 -2.988) 6.216 6.128 ( 1.914 -9.595 0.415) 9.793 6.385 ( -1.356 1.476 -0.161) 2.011 6.502 ( -1.876 -0.982 2.127) 3.001 6.745 ( 0.498 4.221 -0.907) 4.347 7.090 ( -0.181 -1.841 0.139) 1.855 7.291 ( -1.535 8.611 0.288) 8.751 7.373 ( -0.810 2.474 -0.467) 2.645 9.145 ( -6.480 9.327 1.824) 11.503 9.438 ( 0.920 4.001 -2.430) 4.771======================= Grid point 108 (48/75) =======================q-point: (-0.60 -0.15 0.15)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.596 ( 0.000 0.518 -0.321) 0.609 1.896 ( -0.000 5.849 -1.734) 6.100 2.483 ( 0.000 -3.701 -0.377) 3.720 2.696 ( 0.000 -1.173 -0.826) 1.435 2.886 ( -0.000 -1.723 7.661) 7.852 3.116 ( 0.000 -7.478 -3.500) 8.256 3.270 ( 0.000 -4.023 2.020) 4.501 3.787 ( 0.000 -0.034 -1.629) 1.629 3.849 ( 0.000 -8.656 -3.197) 9.227 4.091 ( 0.000 -4.183 0.230) 4.190 4.647 ( 0.000 -22.827 5.249) 23.423 5.106 ( 0.000 -14.184 -3.561) 14.624 5.495 ( -0.000 13.586 0.843) 13.612 5.538 ( -0.000 6.337 0.331) 6.346 6.254 ( -0.000 2.093 0.140) 2.097 6.364 ( -0.000 1.433 -0.176) 1.444 6.493 ( 0.000 -1.858 -1.135) 2.177 6.532 ( 0.000 -0.719 -3.486) 3.560 6.607 ( -0.000 -3.138 1.987) 3.714 6.664 ( -0.000 2.028 2.338) 3.094 7.021 ( -0.000 0.307 0.005) 0.307 7.207 ( -0.000 1.672 -0.390) 1.717 8.830 ( 0.000 -3.556 -0.867) 3.661 9.168 ( 0.000 -5.612 1.568) 5.827======================= Grid point 110 (49/75) =======================q-point: (-0.60 -0.15 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.769 ( 17.733 -5.073 -3.991) 18.871 1.983 ( 5.871 -0.975 -7.539) 9.605 2.503 ( 10.249 -6.412 0.449) 12.098 2.657 ( 0.797 -7.105 -1.872) 7.391 2.812 ( 3.049 -6.520 9.267) 11.734 3.000 ( 1.682 -7.087 2.013) 7.557 3.240 ( 7.764 -4.398 1.815) 9.106 3.536 ( 2.090 -11.551 -1.730) 11.865 3.854 ( 10.058 -12.281 -5.251) 16.720 4.062 ( 12.936 -12.149 2.240) 17.887 4.134 ( 5.083 -29.672 5.494) 30.602 4.669 ( 0.543 -24.538 -2.530) 24.674 5.768 ( 1.020 12.105 0.726) 12.169 5.812 ( 2.016 14.057 0.998) 14.236 6.248 ( -7.022 0.377 1.496) 7.190 6.311 ( -4.969 -1.721 -4.729) 7.072 6.408 ( -2.047 -1.867 0.599) 2.835 6.491 ( -0.148 -3.589 -2.080) 4.151 6.634 ( 10.701 -0.181 2.601) 11.014 6.811 ( 5.713 2.419 2.898) 6.848 7.067 ( 2.121 1.464 -1.801) 3.144 7.254 ( 0.569 0.809 -0.373) 1.057 8.674 ( 5.981 -16.143 -5.581) 18.097 9.066 ( 3.637 -8.610 8.579) 12.687======================= Grid point 111 (50/75) =======================q-point: (-0.60 -0.15 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.892 ( 6.750 -6.750 -9.791) 13.674 2.119 ( 12.881 -12.881 -4.267) 18.710 2.486 ( 9.311 -9.311 -5.333) 14.207 2.557 ( 7.257 -7.257 4.656) 11.270 2.838 ( 3.134 -3.134 4.897) 6.605 2.879 ( 8.541 -8.541 7.188) 14.055 3.315 ( 9.197 -9.197 -6.753) 14.656 3.582 ( 7.992 -7.992 8.476) 14.127 3.694 ( 18.638 -18.638 0.575) 26.365 3.824 ( 15.483 -15.483 3.064) 22.109 4.179 ( 13.474 -13.474 -5.028) 19.708 4.330 ( 15.596 -15.596 0.839) 22.072 6.000 ( -3.370 3.370 -4.018) 6.234 6.004 ( -5.459 5.459 0.034) 7.721 6.095 ( -5.713 5.713 1.206) 8.170 6.183 ( -1.512 1.512 3.366) 3.987 6.374 ( 0.168 -0.168 -2.115) 2.129 6.447 ( 0.674 -0.674 -1.272) 1.589 6.776 ( 3.324 -3.324 -0.046) 4.701 6.911 ( 5.180 -5.180 5.751) 9.313 7.142 ( -0.274 0.274 -3.697) 3.717 7.229 ( 0.752 -0.752 0.816) 1.340 8.548 ( 14.523 -14.523 -8.023) 22.050 9.006 ( 9.552 -9.552 12.359) 18.310======================= Grid point 119 (51/75) =======================q-point: ( 0.17 -0.17 0.17)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.247 ( -0.000 15.294 0.000) 15.294 1.318 ( -0.000 18.949 0.000) 18.949 2.514 ( -0.000 2.877 0.000) 2.877 2.667 ( -0.000 2.813 0.000) 2.813 2.712 ( -0.000 14.639 0.000) 14.639 3.294 ( -0.000 9.927 0.000) 9.927 3.304 ( -0.000 1.336 0.000) 1.336 3.634 ( -0.000 7.760 0.000) 7.760 3.639 ( -0.000 8.127 0.000) 8.127 3.647 ( -0.000 19.985 0.000) 19.985 4.362 ( -0.000 24.158 0.000) 24.158 4.724 ( -0.000 19.035 0.000) 19.035 5.734 ( 0.000 -12.623 -0.000) 12.623 6.084 ( -0.000 3.163 0.000) 3.163 6.129 ( 0.000 -15.330 -0.000) 15.330 6.246 ( -0.000 3.299 0.000) 3.299 6.428 ( -0.000 0.286 0.000) 0.286 6.473 ( -0.000 3.438 0.000) 3.438 6.740 ( 0.000 -3.290 -0.000) 3.290 6.789 ( 0.000 -4.360 -0.000) 4.360 6.994 ( -0.000 0.461 0.000) 0.461 7.184 ( 0.000 -0.656 -0.000) 0.656 8.412 ( -0.000 19.788 0.000) 19.788 9.462 ( 0.000 -7.679 -0.000) 7.679======================= Grid point 120 (52/75) =======================q-point: ( 0.17 -0.17 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.710 ( 5.580 14.193 0.000) 15.250 1.750 ( 22.106 7.141 0.000) 23.230 2.560 ( 1.912 1.117 0.000) 2.214 2.862 ( 14.436 -0.073 0.000) 14.436 2.871 ( 4.752 1.304 0.000) 4.928 3.277 ( -1.591 -5.408 -0.000) 5.637 3.353 ( 3.982 -1.205 0.000) 4.161 3.616 ( -6.379 5.135 -0.000) 8.189 4.050 ( 10.058 14.088 0.000) 17.310 4.160 ( 15.606 5.428 0.000) 16.523 4.796 ( 4.935 10.496 0.000) 11.598 5.007 ( -3.876 13.394 0.000) 13.943 5.454 ( 1.642 -10.812 -0.000) 10.936 5.755 ( -1.868 -16.206 -0.000) 16.314 6.179 ( -0.686 3.085 0.000) 3.161 6.387 ( -4.716 1.547 -0.000) 4.963 6.387 ( 0.443 1.535 0.000) 1.597 6.582 ( 2.297 5.722 0.000) 6.166 6.654 ( 2.830 -3.522 -0.000) 4.518 6.747 ( 6.426 -4.582 0.000) 7.892 7.050 ( 3.049 0.777 0.000) 3.146 7.228 ( 3.978 0.023 0.000) 3.978 8.776 ( 4.937 11.297 0.000) 12.329 9.333 ( 2.323 -7.435 -0.000) 7.789======================= Grid point 121 (53/75) =======================q-point: ( 0.17 -0.17 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.054 ( 6.704 7.579 0.000) 10.119 2.183 ( 12.052 -0.100 0.000) 12.052 2.657 ( 4.920 2.289 0.000) 5.426 3.034 ( 15.393 -7.260 0.000) 17.019 3.080 ( -3.465 -7.565 -0.000) 8.321 3.106 ( 15.923 -9.063 0.000) 18.321 3.468 ( 10.823 0.082 0.000) 10.823 3.658 ( 5.359 2.357 0.000) 5.855 4.336 ( 7.871 -5.760 0.000) 9.753 4.369 ( 4.411 -8.107 -0.000) 9.230 4.833 ( 16.180 -17.266 -0.000) 23.662 5.048 ( -0.283 -4.994 -0.000) 5.002 5.596 ( 3.132 1.817 0.000) 3.621 5.610 ( 5.792 13.197 0.000) 14.412 6.075 ( -8.887 -1.917 -0.000) 9.091 6.252 ( -9.286 -2.137 -0.000) 9.529 6.404 ( 2.476 1.148 0.000) 2.729 6.586 ( 0.180 -5.362 -0.000) 5.365 6.755 ( 2.221 6.662 0.000) 7.022 6.947 ( 10.690 -3.527 0.000) 11.256 7.130 ( 5.549 1.391 0.000) 5.721 7.298 ( 3.278 -1.000 0.000) 3.427 9.029 ( 8.500 0.881 0.000) 8.545 9.245 ( 5.254 -9.480 -0.000) 10.838======================= Grid point 122 (54/75) =======================q-point: ( 0.17 0.83 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.243 ( 1.489 -2.717 0.000) 3.098 2.243 ( 2.717 -1.489 0.000) 3.098 2.843 ( -3.393 -7.034 -0.000) 7.810 2.843 ( 7.034 3.393 0.000) 7.810 3.132 ( 14.027 -14.307 0.000) 20.036 3.132 ( 14.307 -14.027 0.000) 20.036 3.749 ( 3.370 -9.896 -0.000) 10.454 3.749 ( 9.896 -3.370 0.000) 10.454 4.235 ( 6.497 -8.013 -0.000) 10.316 4.235 ( 8.013 -6.497 0.000) 10.316 4.922 ( 13.608 -18.470 -0.000) 22.941 4.922 ( 18.470 -13.608 0.000) 22.941 5.813 ( -10.564 -0.968 -0.000) 10.608 5.813 ( 0.968 10.564 0.000) 10.608 5.986 ( -8.645 -2.833 0.000) 9.097 5.986 ( 2.833 8.645 0.000) 9.097 6.486 ( 1.183 -3.665 0.000) 3.852 6.486 ( 3.665 -1.183 0.000) 3.852 6.913 ( -1.579 -1.341 -0.000) 2.072 6.913 ( 1.341 1.579 0.000) 2.072 7.283 ( 1.467 -5.524 -0.000) 5.716 7.283 ( 5.524 -1.467 0.000) 5.716 9.160 ( 7.252 -8.968 0.000) 11.533 9.160 ( 8.968 -7.252 0.000) 11.533======================= Grid point 140 (55/75) =======================q-point: (-0.31 -0.19 0.19)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.987 ( 0.000 -9.691 -15.108) 17.949 1.231 ( 0.000 -22.049 -13.918) 26.074 1.792 ( 0.000 -17.480 -25.602) 31.001 2.237 ( -0.000 -3.624 5.021) 6.192 2.397 ( 0.000 -17.808 2.184) 17.941 2.872 ( -0.000 -2.638 4.412) 5.140 2.941 ( -0.000 -6.304 6.634) 9.151 2.984 ( -0.000 0.579 6.561) 6.587 3.242 ( -0.000 -14.533 9.317) 17.263 3.514 ( 0.000 -3.372 -5.522) 6.470 3.608 ( 0.000 -6.714 1.812) 6.954 3.705 ( 0.000 -14.303 3.455) 14.715 6.042 ( 0.000 9.456 -6.625) 11.545 6.197 ( 0.000 -1.890 -2.454) 3.098 6.244 ( -0.000 6.453 1.214) 6.566 6.336 ( 0.000 -2.118 -0.222) 2.129 6.431 ( -0.000 4.759 4.225) 6.364 6.552 ( -0.000 5.118 4.948) 7.119 6.675 ( -0.000 0.833 6.017) 6.074 6.818 ( -0.000 -4.779 7.166) 8.614 7.150 ( 0.000 6.888 -5.371) 8.734 7.298 ( 0.000 1.292 -2.052) 2.424 7.615 ( 0.000 -19.233 -6.444) 20.284 8.743 ( -0.000 -21.621 17.231) 27.647======================= Grid point 145 (56/75) =======================q-point: ( 0.69 -0.19 -0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 185Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.284 ( -5.511 5.511 0.643) 7.820 2.436 ( 1.884 -1.884 0.740) 2.765 2.725 ( -2.061 2.061 1.913) 3.486 2.795 ( 1.623 -1.623 -2.808) 3.626 3.694 ( -9.942 9.942 -4.137) 14.655 3.772 ( -4.923 4.923 3.761) 7.913 3.816 ( -4.604 4.604 -3.342) 7.319 3.857 ( 0.033 -0.033 4.590) 4.590 4.338 ( 1.613 -1.613 -1.328) 2.639 4.417 ( 4.561 -4.561 -0.622) 6.480 5.373 ( -15.314 15.314 4.503) 22.120 5.503 ( -10.643 10.643 -3.115) 15.370 5.660 ( -0.315 0.315 3.503) 3.531 5.707 ( 2.057 -2.057 -3.053) 4.217 5.873 ( 5.178 -5.178 -5.635) 9.240 5.926 ( 8.817 -8.817 3.934) 13.074 6.420 ( -1.757 1.757 -1.153) 2.740 6.482 ( 1.162 -1.162 2.132) 2.692 6.852 ( -5.114 5.114 -1.053) 7.309 7.034 ( 3.204 -3.204 0.553) 4.564 7.393 ( -2.269 2.269 0.101) 3.210 7.408 ( -1.020 1.020 -0.220) 1.460 9.312 ( -6.553 6.553 1.310) 9.359 9.464 ( 1.211 -1.211 -1.529) 2.296======================= Grid point 149 (57/75) =======================q-point: (-0.54 -0.21 0.21)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.545 ( 0.000 -5.293 -3.491) 6.341 1.942 ( 0.000 -1.365 -9.610) 9.706 2.381 ( 0.000 -6.394 1.281) 6.521 2.648 ( 0.000 -5.395 -0.814) 5.456 2.791 ( -0.000 -6.088 10.223) 11.898 2.987 ( 0.000 -6.029 0.035) 6.029 3.156 ( 0.000 -7.449 3.106) 8.070 3.540 ( 0.000 -21.096 -6.153) 21.975 3.757 ( 0.000 -2.897 -2.429) 3.781 3.875 ( 0.000 -16.494 0.227) 16.496 4.108 ( 0.000 -29.174 8.143) 30.289 4.667 ( 0.000 -25.835 -3.141) 26.026 5.758 ( -0.000 12.105 0.496) 12.115 5.791 ( -0.000 14.311 1.655) 14.406 6.299 ( -0.000 2.813 0.711) 2.901 6.367 ( 0.000 -1.448 -3.023) 3.352 6.446 ( 0.000 -2.631 0.205) 2.639 6.473 ( 0.000 -3.698 -3.981) 5.434 6.551 ( -0.000 -2.063 4.244) 4.718 6.735 ( -0.000 3.214 2.588) 4.126 7.044 ( 0.000 2.364 -1.412) 2.753 7.248 ( -0.000 2.387 -0.823) 2.525 8.613 ( 0.000 -17.407 -5.087) 18.135 9.031 ( -0.000 -9.596 8.301) 12.688======================= Grid point 150 (58/75) =======================q-point: (-0.54 -0.21 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 324Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.648 ( 19.018 -6.601 -6.924) 21.288 1.878 ( 5.845 -10.758 -10.986) 16.449 2.332 ( 7.076 -11.043 -0.436) 13.123 2.447 ( 3.539 -11.331 1.919) 12.025 2.727 ( 3.173 -4.702 8.306) 10.058 2.835 ( 0.403 -8.355 1.202) 8.451 3.140 ( 8.568 -6.125 -1.260) 10.607 3.238 ( 15.455 -15.485 -2.980) 22.080 3.543 ( 6.832 -27.169 6.750) 28.816 3.620 ( 2.671 -12.309 4.359) 13.328 3.864 ( 14.971 -7.218 -1.575) 16.694 4.182 ( 2.766 -23.747 -1.720) 23.970 5.987 ( 0.781 10.166 -2.534) 10.506 6.051 ( 1.093 9.910 1.097) 10.030 6.237 ( -8.080 -0.993 -1.908) 8.362 6.283 ( -5.299 -1.671 0.284) 5.563 6.381 ( -0.972 0.041 0.325) 1.026 6.438 ( 0.829 -1.886 -1.645) 2.636 6.639 ( 9.282 0.468 3.904) 10.080 6.804 ( 4.243 -3.480 4.757) 7.262 7.128 ( 1.036 4.602 -2.743) 5.457 7.261 ( -2.781 -0.184 -0.677) 2.868 8.303 ( 9.666 -19.782 -8.475) 23.592 8.836 ( 6.668 -14.378 14.000) 21.147======================= Grid point 160 (59/75) =======================q-point: ( 0.22 -0.22 0.22)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.487 ( -0.000 8.980 0.000) 8.980 1.654 ( -0.000 15.188 0.000) 15.188 2.540 ( 0.000 -0.486 -0.000) 0.486 2.710 ( -0.000 1.307 0.000) 1.307 2.834 ( -0.000 0.959 0.000) 0.959 3.298 ( 0.000 -5.858 -0.000) 5.858 3.304 ( 0.000 -1.408 -0.000) 1.408 3.762 ( -0.000 4.288 0.000) 4.288 3.916 ( -0.000 6.473 0.000) 6.473 3.949 ( -0.000 15.828 0.000) 15.828 4.751 ( -0.000 11.161 0.000) 11.161 5.046 ( -0.000 13.679 0.000) 13.679 5.437 ( 0.000 -12.158 -0.000) 12.158 5.789 ( 0.000 -18.818 -0.000) 18.818 6.180 ( -0.000 4.892 0.000) 4.892 6.309 ( -0.000 3.048 0.000) 3.048 6.484 ( -0.000 4.908 0.000) 4.908 6.520 ( -0.000 1.103 0.000) 1.103 6.668 ( 0.000 -4.093 -0.000) 4.093 6.700 ( 0.000 -4.602 -0.000) 4.602 7.005 ( -0.000 0.673 0.000) 0.673 7.184 ( -0.000 0.721 0.000) 0.721 8.726 ( -0.000 11.482 0.000) 11.482 9.312 ( 0.000 -7.515 -0.000) 7.515======================= Grid point 161 (60/75) =======================q-point: ( 0.22 -0.22 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.834 ( 19.973 1.413 0.000) 20.023 1.947 ( 3.753 9.616 0.000) 10.322 2.561 ( 5.175 -1.019 0.000) 5.274 2.817 ( 11.181 -4.652 0.000) 12.110 2.835 ( 4.938 -5.213 -0.000) 7.181 3.134 ( -1.876 -8.010 -0.000) 8.227 3.304 ( 5.823 -3.687 0.000) 6.893 3.655 ( -5.049 -1.194 -0.000) 5.188 4.160 ( 15.461 -5.125 0.000) 16.288 4.163 ( 7.673 -3.552 0.000) 8.455 4.627 ( 4.969 -23.448 -0.000) 23.969 5.105 ( -3.754 -10.554 -0.000) 11.202 5.518 ( 3.311 13.453 0.000) 13.855 5.549 ( 1.504 2.817 0.000) 3.194 6.218 ( -4.447 0.996 -0.000) 4.557 6.404 ( -3.764 -0.237 -0.000) 3.771 6.412 ( -4.165 0.678 -0.000) 4.220 6.581 ( 1.413 -3.777 -0.000) 4.032 6.658 ( 10.801 -4.143 0.000) 11.569 6.693 ( 4.544 5.350 0.000) 7.019 7.064 ( 3.115 0.746 0.000) 3.203 7.238 ( 2.520 0.915 0.000) 2.681 8.890 ( 5.206 -0.213 0.000) 5.210 9.172 ( 2.142 -9.430 -0.000) 9.670======================= Grid point 162 (61/75) =======================q-point: (-0.78 -0.22 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.147 ( 4.949 1.572 0.000) 5.193 2.150 ( 11.024 -2.955 0.000) 11.414 2.707 ( 6.812 2.778 0.000) 7.357 2.813 ( 11.532 -13.080 -0.000) 17.438 2.862 ( 13.379 -15.222 -0.000) 20.266 2.935 ( -1.665 -8.195 -0.000) 8.362 3.463 ( 15.181 -0.928 0.000) 15.209 3.643 ( 6.965 -4.964 0.000) 8.552 4.090 ( 5.679 -18.637 -0.000) 19.483 4.108 ( 8.257 -16.376 -0.000) 18.340 4.496 ( 22.579 -14.909 0.000) 27.057 4.737 ( 5.176 -22.043 -0.000) 22.643 5.782 ( 1.462 12.649 0.000) 12.733 5.878 ( 4.603 13.104 0.000) 13.889 6.043 ( -10.637 -1.327 -0.000) 10.719 6.192 ( -10.152 -3.837 -0.000) 10.853 6.419 ( 2.098 0.605 0.000) 2.183 6.493 ( -0.762 -3.899 -0.000) 3.973 6.851 ( 3.282 2.365 0.000) 4.045 6.873 ( 9.440 -3.680 0.000) 10.132 7.157 ( 5.125 1.647 0.000) 5.383 7.265 ( 0.632 -2.608 -0.000) 2.683 8.948 ( 10.672 -8.360 0.000) 13.556 9.030 ( 6.272 -12.597 -0.000) 14.072======================= Grid point 182 (62/75) =======================q-point: (-0.25 -0.25 0.25)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 75Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 0.882 ( 0.000 -0.000 -17.585) 17.585 0.882 ( 0.000 -0.000 -17.585) 17.585 1.658 ( 0.000 -0.000 -33.494) 33.494 2.199 ( -0.000 0.000 5.296) 5.296 2.199 ( -0.000 0.000 5.296) 5.296 2.874 ( -0.000 0.000 6.969) 6.969 2.874 ( -0.000 0.000 6.969) 6.969 2.956 ( -0.000 0.000 9.254) 9.254 3.109 ( -0.000 0.000 7.303) 7.303 3.480 ( 0.000 -0.000 -5.804) 5.804 3.480 ( 0.000 -0.000 -5.804) 5.804 3.619 ( -0.000 0.000 9.908) 9.908 6.177 ( 0.000 -0.000 -2.282) 2.282 6.177 ( 0.000 -0.000 -2.282) 2.282 6.315 ( 0.000 -0.000 -0.397) 0.397 6.315 ( 0.000 -0.000 -0.397) 0.397 6.498 ( -0.000 0.000 7.101) 7.101 6.654 ( -0.000 0.000 9.502) 9.502 6.683 ( -0.000 0.000 6.184) 6.184 6.683 ( -0.000 0.000 6.184) 6.184 7.312 ( 0.000 -0.000 -2.130) 2.130 7.312 ( 0.000 -0.000 -2.130) 2.130 7.354 ( 0.000 -0.000 -11.636) 11.636 8.448 ( -0.000 0.000 10.088) 10.088======================= Grid point 191 (63/75) =======================q-point: (-0.49 -0.26 0.26)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.408 ( 0.000 -8.040 -6.872) 10.576 1.832 ( 0.000 -10.568 -12.845) 16.634 2.247 ( 0.000 -6.820 3.040) 7.467 2.413 ( 0.000 -16.289 -2.650) 16.503 2.719 ( -0.000 -4.728 12.255) 13.136 2.834 ( 0.000 -9.489 -1.201) 9.565 2.987 ( 0.000 -9.228 3.857) 10.001 3.124 ( 0.000 -17.313 -9.355) 19.679 3.467 ( 0.000 -24.808 5.097) 25.326 3.625 ( -0.000 -16.432 9.382) 18.921 3.685 ( 0.000 -4.087 -3.027) 5.086 4.159 ( 0.000 -24.696 -2.381) 24.811 5.979 ( -0.000 10.597 -2.660) 10.926 6.037 ( -0.000 10.558 1.627) 10.683 6.313 ( 0.000 -3.468 -3.371) 4.836 6.363 ( -0.000 3.196 2.695) 4.180 6.392 ( 0.000 -2.759 -0.187) 2.765 6.414 ( 0.000 -1.829 -2.721) 3.279 6.537 ( -0.000 0.313 5.452) 5.461 6.755 ( -0.000 -1.597 3.929) 4.241 7.117 ( -0.000 4.935 -2.316) 5.451 7.295 ( -0.000 2.283 -1.037) 2.508 8.200 ( 0.000 -22.692 -7.940) 24.041 8.768 ( -0.000 -16.956 13.850) 21.893======================= Grid point 192 (64/75) =======================q-point: (-0.49 -0.26 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.531 ( 14.464 -14.464 -9.288) 22.465 1.535 ( 11.863 -11.863 -8.861) 18.973 2.146 ( 5.198 -5.198 -4.513) 8.626 2.276 ( 7.374 -7.374 6.110) 12.087 2.539 ( 10.305 -10.305 -5.722) 15.657 2.754 ( 1.417 -1.417 5.424) 5.782 2.953 ( 9.687 -9.687 -6.560) 15.189 3.062 ( 13.850 -13.850 7.565) 20.997 3.093 ( 6.847 -6.847 5.962) 11.371 3.463 ( 4.264 -4.264 9.433) 11.196 3.751 ( 8.152 -8.152 -3.581) 12.073 3.799 ( 10.460 -10.460 -1.538) 14.873 6.139 ( -3.497 3.497 -5.829) 7.643 6.195 ( -4.566 4.566 0.766) 6.503 6.236 ( -0.441 0.441 -0.900) 1.095 6.270 ( -2.941 2.941 -0.303) 4.171 6.403 ( -1.688 1.688 2.975) 3.814 6.412 ( 1.072 -1.072 -0.633) 1.643 6.633 ( 2.962 -2.962 4.535) 6.174 6.690 ( 5.238 -5.238 7.799) 10.757 7.230 ( -3.367 3.367 -3.043) 5.650 7.259 ( -2.238 2.238 -1.050) 3.335 7.962 ( 13.896 -13.896 -10.496) 22.279 8.548 ( 13.010 -13.010 15.995) 24.379======================= Grid point 202 (65/75) =======================q-point: ( 0.28 -0.28 0.28)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.597 ( -0.000 2.196 0.000) 2.196 1.911 ( -0.000 10.827 0.000) 10.827 2.490 ( 0.000 -4.521 -0.000) 4.521 2.712 ( 0.000 -1.277 -0.000) 1.277 2.794 ( 0.000 -4.799 -0.000) 4.799 3.153 ( 0.000 -8.132 -0.000) 8.132 3.245 ( 0.000 -4.681 -0.000) 4.681 3.807 ( -0.000 0.429 0.000) 0.429 3.894 ( 0.000 -8.308 -0.000) 8.308 4.082 ( 0.000 -3.071 -0.000) 3.071 4.585 ( 0.000 -24.230 -0.000) 24.230 5.149 ( 0.000 -12.250 -0.000) 12.250 5.485 ( -0.000 13.423 0.000) 13.423 5.535 ( -0.000 2.549 0.000) 2.549 6.252 ( -0.000 2.452 0.000) 2.452 6.364 ( -0.000 2.527 0.000) 2.527 6.515 ( 0.000 -1.472 -0.000) 1.472 6.577 ( 0.000 -5.126 -0.000) 5.126 6.600 ( -0.000 6.313 0.000) 6.313 6.608 ( 0.000 -4.690 -0.000) 4.690 7.022 ( -0.000 1.192 0.000) 1.192 7.211 ( -0.000 1.991 0.000) 1.991 8.837 ( 0.000 -0.796 -0.000) 0.796 9.153 ( 0.000 -9.303 -0.000) 9.303======================= Grid point 203 (66/75) =======================q-point: (-0.72 -0.28 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 203Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.814 ( 19.534 -3.137 0.000) 19.785 2.074 ( 1.911 2.824 0.000) 3.410 2.514 ( 11.973 -4.605 0.000) 12.828 2.667 ( 2.997 -11.288 -0.000) 11.679 2.690 ( 3.826 -7.076 -0.000) 8.045 2.979 ( -1.748 -7.853 -0.000) 8.045 3.216 ( 9.245 -5.201 0.000) 10.608 3.562 ( -0.232 -8.380 -0.000) 8.383 3.939 ( 7.368 -17.762 -0.000) 19.230 3.981 ( 8.457 -15.287 -0.000) 17.471 4.100 ( 13.716 -23.983 -0.000) 27.628 4.699 ( -0.128 -25.199 -0.000) 25.200 5.760 ( 0.759 13.307 0.000) 13.328 5.800 ( 2.902 13.791 0.000) 14.093 6.230 ( -7.046 0.443 -0.000) 7.060 6.369 ( -7.172 -3.177 -0.000) 7.844 6.412 ( -2.103 -0.413 -0.000) 2.143 6.508 ( -0.315 -3.490 -0.000) 3.504 6.599 ( 14.040 -1.751 0.000) 14.149 6.774 ( 4.677 2.195 0.000) 5.166 7.091 ( 2.475 2.294 0.000) 3.374 7.258 ( 0.130 0.933 0.000) 0.942 8.764 ( 7.294 -12.005 -0.000) 14.047 8.942 ( 2.539 -14.316 -0.000) 14.539======================= Grid point 205 (67/75) =======================q-point: ( 0.28 0.72 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 2.079 ( 5.771 -8.621 0.000) 10.374 2.079 ( 8.621 -5.771 0.000) 10.374 2.555 ( 12.803 -12.939 0.000) 18.203 2.555 ( 12.939 -12.803 0.000) 18.203 2.765 ( -2.895 -8.597 -0.000) 9.072 2.765 ( 8.597 2.895 0.000) 9.072 3.428 ( 4.029 -14.698 -0.000) 15.240 3.428 ( 14.698 -4.029 0.000) 15.240 3.747 ( 15.489 -17.442 -0.000) 23.327 3.747 ( 17.442 -15.489 0.000) 23.327 4.280 ( 7.735 -22.182 -0.000) 23.492 4.280 ( 22.182 -7.735 0.000) 23.492 6.020 ( -10.402 -0.568 -0.000) 10.418 6.020 ( 0.568 10.402 0.000) 10.418 6.117 ( -10.212 -2.197 -0.000) 10.446 6.117 ( 2.197 10.212 0.000) 10.446 6.433 ( -0.170 -1.490 0.000) 1.500 6.433 ( 1.490 0.170 0.000) 1.500 6.808 ( 3.993 -6.692 0.000) 7.792 6.808 ( 6.692 -3.993 0.000) 7.792 7.203 ( -2.593 -2.558 -0.000) 3.642 7.203 ( 2.558 2.593 0.000) 3.642 8.753 ( 11.845 -13.064 0.000) 17.634 8.753 ( 13.064 -11.845 0.000) 17.634======================= Grid point 234 (68/75) =======================q-point: (-0.43 -0.32 0.32)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 180Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.259 ( 0.000 -6.229 -9.839) 11.645 1.486 ( 0.000 -22.731 -9.819) 24.761 2.131 ( -0.000 -4.487 4.385) 6.274 2.155 ( 0.000 -7.771 -4.613) 9.037 2.442 ( 0.000 -16.772 -8.270) 18.701 2.747 ( -0.000 -1.681 6.581) 6.792 2.821 ( -0.000 -6.799 4.269) 8.028 2.904 ( 0.000 -9.545 -0.113) 9.545 3.066 ( 0.000 -10.984 4.970) 12.056 3.427 ( -0.000 -5.157 11.264) 12.388 3.612 ( 0.000 -2.945 -3.387) 4.488 3.746 ( 0.000 -15.943 -2.837) 16.194 6.162 ( 0.000 6.652 -4.037) 7.782 6.216 ( -0.000 8.499 0.764) 8.533 6.251 ( 0.000 -2.450 -2.333) 3.383 6.347 ( 0.000 -1.621 -1.032) 1.922 6.387 ( -0.000 0.200 0.080) 0.215 6.432 ( -0.000 2.275 5.328) 5.793 6.548 ( -0.000 0.613 5.534) 5.568 6.664 ( -0.000 -7.164 6.661) 9.782 7.235 ( -0.000 7.127 -2.605) 7.589 7.333 ( 0.000 1.410 -1.141) 1.814 7.803 ( 0.000 -16.058 -10.978) 19.452 8.406 ( -0.000 -17.765 15.074) 23.299======================= Grid point 245 (69/75) =======================q-point: (-0.67 -0.33 0.33)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.582 ( 0.000 -3.347 -0.000) 3.347 2.066 ( -0.000 4.109 0.000) 4.109 2.369 ( 0.000 -7.486 -0.000) 7.486 2.646 ( 0.000 -10.050 -0.000) 10.050 2.657 ( 0.000 -4.277 -0.000) 4.277 2.997 ( 0.000 -7.628 -0.000) 7.628 3.120 ( 0.000 -7.922 -0.000) 7.922 3.624 ( 0.000 -17.612 -0.000) 17.612 3.784 ( 0.000 -2.545 -0.000) 2.545 3.862 ( 0.000 -17.673 -0.000) 17.673 4.013 ( 0.000 -31.567 -0.000) 31.567 4.705 ( 0.000 -26.633 -0.000) 26.633 5.752 ( -0.000 13.478 0.000) 13.478 5.771 ( -0.000 14.083 0.000) 14.083 6.290 ( -0.000 1.733 0.000) 1.733 6.409 ( -0.000 2.067 0.000) 2.067 6.469 ( 0.000 -5.746 -0.000) 5.746 6.471 ( 0.000 -2.787 -0.000) 2.787 6.521 ( 0.000 -3.964 -0.000) 3.964 6.704 ( -0.000 3.439 0.000) 3.439 7.061 ( -0.000 2.993 0.000) 2.993 7.257 ( -0.000 2.545 0.000) 2.545 8.688 ( 0.000 -13.887 -0.000) 13.887 8.920 ( 0.000 -14.904 -0.000) 14.904======================= Grid point 247 (70/75) =======================q-point: (-0.67 -0.33 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 205Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.729 ( 20.659 -4.955 0.000) 21.245 2.017 ( 1.958 -10.789 -0.000) 10.965 2.328 ( 9.958 -11.630 -0.000) 15.311 2.422 ( 1.788 -12.903 -0.000) 13.026 2.622 ( 5.297 0.041 0.000) 5.297 2.816 ( -2.090 -8.830 -0.000) 9.074 3.105 ( 14.254 -5.998 0.000) 15.465 3.360 ( 4.986 -10.598 -0.000) 11.713 3.462 ( 7.970 -27.755 -0.000) 28.877 3.538 ( 6.901 -20.693 -0.000) 21.813 3.885 ( 15.752 -5.757 0.000) 16.771 4.202 ( 1.792 -24.024 -0.000) 24.091 6.009 ( 0.366 11.774 0.000) 11.780 6.042 ( 2.150 10.556 0.000) 10.772 6.239 ( -8.476 0.439 -0.000) 8.487 6.295 ( -6.812 -3.812 -0.000) 7.806 6.406 ( 0.417 -0.024 0.000) 0.417 6.450 ( -0.581 -2.412 -0.000) 2.481 6.582 ( 12.315 -0.229 0.000) 12.317 6.748 ( 3.089 -5.389 -0.000) 6.212 7.159 ( 1.555 4.618 0.000) 4.873 7.269 ( -3.242 0.139 -0.000) 3.245 8.472 ( 12.075 -15.594 -0.000) 19.723 8.608 ( 4.635 -19.274 -0.000) 19.823======================= Grid point 278 (71/75) =======================q-point: (-0.37 -0.38 0.38)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 60Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.193 ( 0.000 -0.000 -11.126) 11.126 1.193 ( 0.000 -0.000 -11.126) 11.126 2.085 ( -0.000 0.000 4.881) 4.881 2.085 ( -0.000 0.000 4.881) 4.881 2.258 ( 0.000 -0.000 -22.016) 22.016 2.750 ( -0.000 0.000 5.091) 5.091 2.750 ( -0.000 0.000 4.396) 4.396 2.750 ( -0.000 0.000 8.639) 8.639 2.999 ( -0.000 0.000 1.191) 1.191 3.382 ( -0.000 0.000 12.346) 12.346 3.581 ( 0.000 -0.000 -3.503) 3.503 3.581 ( 0.000 -0.000 -3.503) 3.503 6.226 ( 0.000 -0.000 -1.968) 1.968 6.226 ( 0.000 -0.000 -1.968) 1.968 6.331 ( 0.000 -0.000 -1.291) 1.291 6.331 ( 0.000 -0.000 -1.291) 1.291 6.383 ( -0.000 0.000 3.438) 3.438 6.466 ( -0.000 0.000 7.420) 7.420 6.555 ( -0.000 0.000 5.522) 5.522 6.555 ( -0.000 0.000 5.522) 5.522 7.347 ( 0.000 -0.000 -1.174) 1.174 7.347 ( 0.000 -0.000 -1.174) 1.174 7.617 ( 0.000 -0.000 -13.136) 13.136 8.199 ( -0.000 0.000 13.108) 13.108======================= Grid point 291 (72/75) =======================q-point: (-0.61 -0.39 0.39)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.484 ( 0.000 -6.030 -0.000) 6.030 2.004 ( 0.000 -12.622 -0.000) 12.622 2.213 ( 0.000 -7.928 -0.000) 7.928 2.416 ( 0.000 -12.939 -0.000) 12.939 2.570 ( 0.000 -3.012 -0.000) 3.012 2.843 ( 0.000 -8.469 -0.000) 8.469 2.944 ( 0.000 -9.518 -0.000) 9.518 3.288 ( 0.000 -15.082 -0.000) 15.082 3.407 ( 0.000 -27.744 -0.000) 27.744 3.472 ( 0.000 -19.380 -0.000) 19.380 3.718 ( 0.000 -3.841 -0.000) 3.841 4.187 ( 0.000 -24.826 -0.000) 24.826 6.005 ( -0.000 12.112 0.000) 12.112 6.020 ( -0.000 11.018 0.000) 11.018 6.325 ( -0.000 1.851 0.000) 1.851 6.359 ( 0.000 -5.098 -0.000) 5.098 6.415 ( 0.000 -2.648 -0.000) 2.648 6.446 ( -0.000 1.633 0.000) 1.633 6.458 ( 0.000 -2.536 -0.000) 2.536 6.707 ( 0.000 -3.607 -0.000) 3.607 7.142 ( -0.000 5.189 0.000) 5.189 7.307 ( -0.000 2.360 0.000) 2.360 8.341 ( 0.000 -19.297 -0.000) 19.297 8.565 ( 0.000 -20.761 -0.000) 20.761======================= Grid point 293 (73/75) =======================q-point: ( 0.39 0.61 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 115Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.640 ( 3.562 -22.529 -0.000) 22.809 1.640 ( 22.529 -3.562 0.000) 22.809 2.188 ( 3.732 -9.534 -0.000) 10.239 2.188 ( 9.534 -3.732 0.000) 10.239 2.643 ( 0.010 -6.374 -0.000) 6.374 2.643 ( 6.374 -0.010 0.000) 6.374 2.975 ( 6.895 -18.869 -0.000) 20.089 2.975 ( 18.869 -6.895 0.000) 20.089 3.227 ( 6.151 -7.184 0.000) 9.458 3.227 ( 7.184 -6.151 0.000) 9.458 3.804 ( 2.779 -15.049 -0.000) 15.303 3.804 ( 15.049 -2.779 0.000) 15.303 6.194 ( -3.933 3.340 -0.000) 5.160 6.194 ( -3.340 3.933 0.000) 5.160 6.257 ( -3.162 2.173 0.000) 3.837 6.257 ( -2.173 3.162 0.000) 3.837 6.411 ( 0.163 -1.152 -0.000) 1.164 6.411 ( 1.152 -0.163 0.000) 1.164 6.579 ( 0.466 -9.510 -0.000) 9.521 6.579 ( 9.510 -0.466 0.000) 9.521 7.266 ( -5.900 -0.253 -0.000) 5.905 7.266 ( 0.253 5.900 0.000) 5.905 8.226 ( 11.577 -14.505 0.000) 18.558 8.226 ( 14.505 -11.577 0.000) 18.558======================= Grid point 336 (74/75) =======================q-point: (-0.56 -0.44 0.44)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 125Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.371 ( 0.000 -4.798 -0.000) 4.798 1.603 ( 0.000 -23.481 -0.000) 23.481 2.079 ( 0.000 -5.191 -0.000) 5.191 2.161 ( 0.000 -11.879 -0.000) 11.879 2.557 ( -0.000 0.761 0.000) 0.761 2.663 ( 0.000 -8.656 -0.000) 8.656 2.774 ( 0.000 -6.928 -0.000) 6.928 2.895 ( 0.000 -18.593 -0.000) 18.593 3.149 ( 0.000 -4.102 -0.000) 4.102 3.191 ( 0.000 -8.372 -0.000) 8.372 3.649 ( 0.000 -2.823 -0.000) 2.823 3.778 ( 0.000 -15.511 -0.000) 15.511 6.192 ( -0.000 6.059 0.000) 6.059 6.223 ( -0.000 9.562 0.000) 9.562 6.278 ( 0.000 -2.977 -0.000) 2.977 6.356 ( -0.000 1.060 0.000) 1.060 6.373 ( 0.000 -1.535 -0.000) 1.535 6.416 ( 0.000 -1.969 -0.000) 1.969 6.472 ( -0.000 0.952 0.000) 0.952 6.574 ( 0.000 -8.174 -0.000) 8.174 7.262 ( -0.000 6.850 0.000) 6.850 7.345 ( -0.000 1.445 0.000) 1.445 8.020 ( 0.000 -11.609 -0.000) 11.609 8.147 ( 0.000 -19.891 -0.000) 19.891======================= Grid point 382 (75/75) =======================q-point: ( 0.50 0.50 -0.50)Boundary mean free path (millimeter): 1000.000Mass variance parameters: 0.00e+00 0.00e+00 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 45Calculating Gamma of ph-isotope with tetrahedron methodFrequency group velocity (x, y, z) |gv| 1.320 ( -0.000 0.000 0.000) 0.000 1.320 ( -0.000 0.000 0.000) 0.000 2.025 ( 0.000 -0.000 -0.000) 0.000 2.025 ( 0.000 -0.000 -0.000) 0.000 2.568 ( 0.000 -0.000 -8.993) 8.993 2.568 ( -0.000 0.000 8.993) 8.993 2.701 ( 0.000 -0.000 -0.000) 0.000 2.701 ( 0.000 -0.000 -0.000) 0.000 3.116 ( 0.000 -0.000 -11.292) 11.292 3.116 ( -0.000 0.000 11.292) 11.292 3.619 ( 0.000 -0.000 -0.000) 0.000 3.619 ( 0.000 -0.000 -0.000) 0.000 6.248 ( 0.000 -0.000 -0.000) 0.000 6.248 ( 0.000 -0.000 -0.000) 0.000 6.357 ( 0.000 -0.000 -0.000) 0.000 6.357 ( 0.000 -0.000 -0.000) 0.000 6.364 ( 0.000 -0.000 -1.923) 1.923 6.364 ( -0.000 0.000 1.923) 1.923 6.482 ( 0.000 -0.000 -0.000) 0.000 6.482 ( 0.000 -0.000 -0.000) 0.000 7.360 ( 0.000 -0.000 -0.000) 0.000 7.360 ( 0.000 -0.000 -0.000) 0.000 7.907 ( 0.000 -0.000 -14.036) 14.036 7.907 ( -0.000 0.000 14.036) 14.036=================== 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 3/15552 10.0 965.927 965.927 1155.076 0.000 -0.000 0.000 3/15552 20.0 235.209 235.209 159.847 0.000 -0.000 0.000 3/15552 30.0 97.990 97.990 49.204 0.000 -0.000 0.000 3/15552 40.0 59.533 59.533 26.088 0.000 -0.000 0.000 3/15552 50.0 42.375 42.375 17.237 0.000 -0.000 0.000 3/15552 60.0 32.703 32.703 12.711 0.000 -0.000 0.000 3/15552 70.0 26.549 26.549 10.014 0.000 -0.000 0.000 3/15552 80.0 22.329 22.329 8.247 0.000 -0.000 0.000 3/15552 90.0 19.273 19.273 7.009 0.000 -0.000 0.000 3/15552 100.0 16.966 16.966 6.098 0.000 -0.000 0.000 3/15552 110.0 15.165 15.165 5.402 0.000 -0.000 0.000 3/15552 120.0 13.720 13.720 4.852 0.000 -0.000 0.000 3/15552 130.0 12.535 12.535 4.407 0.000 -0.000 0.000 3/15552 140.0 11.545 11.545 4.039 0.000 -0.000 0.000 3/15552 150.0 10.705 10.705 3.731 0.000 -0.000 0.000 3/15552 160.0 9.982 9.982 3.467 0.000 -0.000 0.000 3/15552 170.0 9.354 9.354 3.240 0.000 -0.000 0.000 3/15552 180.0 8.802 8.802 3.042 0.000 -0.000 0.000 3/15552 190.0 8.314 8.314 2.867 0.000 -0.000 0.000 3/15552 200.0 7.878 7.878 2.712 0.000 -0.000 0.000 3/15552 210.0 7.487 7.487 2.573 0.000 -0.000 0.000 3/15552 220.0 7.133 7.133 2.448 0.000 -0.000 0.000 3/15552 230.0 6.812 6.812 2.335 0.000 -0.000 0.000 3/15552 240.0 6.519 6.519 2.232 0.000 -0.000 0.000 3/15552 250.0 6.251 6.251 2.139 0.000 -0.000 0.000 3/15552 260.0 6.005 6.005 2.052 0.000 -0.000 0.000 3/15552 270.0 5.777 5.777 1.973 0.000 -0.000 0.000 3/15552 280.0 5.566 5.566 1.900 0.000 -0.000 0.000 3/15552 290.0 5.371 5.371 1.832 0.000 -0.000 0.000 3/15552 300.0 5.188 5.188 1.769 0.000 -0.000 0.000 3/15552 310.0 5.018 5.018 1.710 0.000 -0.000 0.000 3/15552 320.0 4.859 4.859 1.655 0.000 -0.000 0.000 3/15552 330.0 4.710 4.710 1.603 0.000 -0.000 0.000 3/15552 340.0 4.569 4.569 1.555 0.000 -0.000 0.000 3/15552 350.0 4.437 4.437 1.509 0.000 -0.000 0.000 3/15552 360.0 4.313 4.313 1.466 0.000 -0.000 0.000 3/15552 370.0 4.195 4.195 1.426 0.000 -0.000 0.000 3/15552 380.0 4.084 4.084 1.388 0.000 -0.000 0.000 3/15552 390.0 3.978 3.978 1.351 0.000 -0.000 0.000 3/15552 400.0 3.878 3.878 1.317 0.000 -0.000 0.000 3/15552 410.0 3.782 3.782 1.284 0.000 -0.000 0.000 3/15552 420.0 3.692 3.692 1.253 0.000 -0.000 0.000 3/15552 430.0 3.605 3.605 1.224 0.000 -0.000 0.000 3/15552 440.0 3.523 3.523 1.195 0.000 -0.000 0.000 3/15552 450.0 3.444 3.444 1.169 0.000 -0.000 0.000 3/15552 460.0 3.369 3.369 1.143 0.000 -0.000 0.000 3/15552 470.0 3.297 3.297 1.118 0.000 -0.000 0.000 3/15552 480.0 3.228 3.228 1.095 0.000 -0.000 0.000 3/15552 490.0 3.162 3.162 1.072 0.000 -0.000 0.000 3/15552 500.0 3.098 3.098 1.050 0.000 -0.000 0.000 3/15552 510.0 3.037 3.037 1.030 0.000 -0.000 0.000 3/15552 520.0 2.979 2.979 1.010 0.000 -0.000 0.000 3/15552 530.0 2.922 2.922 0.990 0.000 -0.000 0.000 3/15552 540.0 2.868 2.868 0.972 0.000 -0.000 0.000 3/15552 550.0 2.816 2.816 0.954 0.000 -0.000 0.000 3/15552 560.0 2.765 2.765 0.937 0.000 -0.000 0.000 3/15552 570.0 2.717 2.717 0.920 0.000 -0.000 0.000 3/15552 580.0 2.670 2.670 0.904 0.000 -0.000 0.000 3/15552 590.0 2.624 2.624 0.889 0.000 -0.000 0.000 3/15552 600.0 2.581 2.581 0.874 0.000 -0.000 0.000 3/15552 610.0 2.538 2.538 0.860 0.000 -0.000 0.000 3/15552 620.0 2.497 2.497 0.846 0.000 -0.000 0.000 3/15552 630.0 2.458 2.458 0.832 0.000 -0.000 0.000 3/15552 640.0 2.419 2.419 0.819 0.000 -0.000 0.000 3/15552 650.0 2.382 2.382 0.806 0.000 -0.000 0.000 3/15552 660.0 2.346 2.346 0.794 0.000 -0.000 0.000 3/15552 670.0 2.311 2.311 0.782 0.000 -0.000 0.000 3/15552 680.0 2.277 2.277 0.771 0.000 -0.000 0.000 3/15552 690.0 2.244 2.244 0.759 0.000 -0.000 0.000 3/15552 700.0 2.212 2.212 0.748 0.000 -0.000 0.000 3/15552 710.0 2.180 2.180 0.738 0.000 -0.000 0.000 3/15552 720.0 2.150 2.150 0.728 0.000 -0.000 0.000 3/15552 730.0 2.121 2.121 0.718 0.000 -0.000 0.000 3/15552 740.0 2.092 2.092 0.708 0.000 -0.000 0.000 3/15552 750.0 2.064 2.064 0.698 0.000 -0.000 0.000 3/15552 760.0 2.037 2.037 0.689 0.000 -0.000 0.000 3/15552 770.0 2.010 2.010 0.680 0.000 -0.000 0.000 3/15552 780.0 1.985 1.985 0.671 0.000 -0.000 0.000 3/15552 790.0 1.960 1.960 0.663 0.000 -0.000 0.000 3/15552 800.0 1.935 1.935 0.655 0.000 -0.000 0.000 3/15552 810.0 1.911 1.911 0.646 0.000 -0.000 0.000 3/15552 820.0 1.888 1.888 0.639 0.000 -0.000 0.000 3/15552 830.0 1.865 1.865 0.631 0.000 -0.000 0.000 3/15552 840.0 1.843 1.843 0.623 0.000 -0.000 0.000 3/15552 850.0 1.821 1.821 0.616 0.000 -0.000 0.000 3/15552 860.0 1.800 1.800 0.609 0.000 -0.000 0.000 3/15552 870.0 1.779 1.779 0.602 0.000 -0.000 0.000 3/15552 880.0 1.759 1.759 0.595 0.000 -0.000 0.000 3/15552 890.0 1.739 1.739 0.588 0.000 -0.000 0.000 3/15552 900.0 1.720 1.720 0.582 0.000 -0.000 0.000 3/15552 910.0 1.701 1.701 0.575 0.000 -0.000 0.000 3/15552 920.0 1.683 1.683 0.569 0.000 -0.000 0.000 3/15552 930.0 1.665 1.665 0.563 0.000 -0.000 0.000 3/15552 940.0 1.647 1.647 0.557 0.000 -0.000 0.000 3/15552 950.0 1.630 1.630 0.551 0.000 -0.000 0.000 3/15552 960.0 1.613 1.613 0.545 0.000 -0.000 0.000 3/15552 970.0 1.596 1.596 0.540 0.000 -0.000 0.000 3/15552 980.0 1.580 1.580 0.534 0.000 -0.000 0.000 3/15552 990.0 1.564 1.564 0.529 0.000 -0.000 0.000 3/15552 1000.0 1.548 1.548 0.523 0.000 -0.000 0.000 3/15552Thermal conductivity related properties were written into "kappa-m1972.hdf5".Summary of calculation was written in "phono3py.yaml".-------------------------[time 2026-01-08 21:42:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|